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 3d69_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQLVESGGG VVQPGRSLRL ScAASGFTFS TYAMHWVRQA PGKGLEWVAI DATA SEQUENCE IYDGSKKYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARASIAAL DATA SEQUENCE DYWGRGTMVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 V N 0.552 120.427 119.914 -0.065 0.000 3.332 2 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 2 V C -0.122 175.971 176.094 -0.001 0.000 1.114 2 V CA 0.154 62.425 62.300 -0.049 0.000 1.194 2 V CB 1.220 32.864 31.823 -0.299 0.000 1.027 2 V HN 0.711 nan 8.190 nan 0.000 0.492 3 Q N 2.538 122.323 119.800 -0.025 0.000 2.364 3 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 3 Q C -1.580 174.377 176.000 -0.070 0.000 0.956 3 Q CA -0.300 55.483 55.803 -0.032 0.000 0.924 3 Q CB 2.163 30.855 28.738 -0.077 0.000 1.413 3 Q HN 0.641 nan 8.270 nan 0.000 0.418 4 L N 1.857 123.076 121.223 -0.007 0.000 2.482 4 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 4 L C -0.444 176.430 176.870 0.006 0.000 0.967 4 L CA -1.101 53.717 54.840 -0.037 0.000 0.851 4 L CB 2.249 44.322 42.059 0.023 0.000 1.242 4 L HN 0.420 nan 8.230 nan 0.000 0.404 5 V N -0.083 119.815 119.914 -0.027 0.000 2.357 5 V HA 0.539 4.659 4.120 -0.000 0.000 0.281 5 V C -0.026 176.090 176.094 0.037 0.000 1.015 5 V CA -0.570 61.741 62.300 0.019 0.000 0.827 5 V CB 1.255 33.079 31.823 0.003 0.000 1.018 5 V HN 0.680 nan 8.190 nan 0.000 0.432 6 E N 2.975 123.232 120.200 0.095 0.000 2.435 6 E HA 0.664 5.014 4.350 -0.000 0.000 0.256 6 E C 0.229 176.893 176.600 0.108 0.000 1.245 6 E CA 0.375 56.866 56.400 0.152 0.000 0.989 6 E CB 0.562 30.399 29.700 0.229 0.000 0.983 6 E HN 0.976 nan 8.360 nan 0.000 0.480 7 S N -1.565 114.206 115.700 0.120 0.000 2.633 7 S HA 0.531 5.000 4.470 -0.000 0.000 0.271 7 S C -0.694 173.938 174.600 0.054 0.000 1.112 7 S CA -0.430 57.813 58.200 0.072 0.000 0.828 7 S CB 1.618 64.855 63.200 0.061 0.000 1.086 7 S HN 1.025 nan 8.310 nan 0.000 0.461 8 G N 0.334 109.147 108.800 0.022 0.000 2.341 8 G HA2 0.238 4.197 3.960 -0.000 0.000 0.278 8 G HA3 0.238 4.197 3.960 -0.000 0.000 0.278 8 G C 0.087 174.953 174.900 -0.056 0.000 1.111 8 G CA 0.207 45.304 45.100 -0.006 0.000 0.982 8 G HN 1.153 nan 8.290 nan 0.000 0.502 9 G N -1.756 107.011 108.800 -0.054 0.000 2.725 9 G HA2 1.133 5.092 3.960 -0.000 0.000 0.288 9 G HA3 1.133 5.092 3.960 -0.000 0.000 0.288 9 G C 0.342 175.213 174.900 -0.048 0.000 1.399 9 G CA 0.650 45.697 45.100 -0.089 0.000 0.859 9 G HN 1.851 nan 8.290 nan 0.000 0.479 10 G N -1.906 106.866 108.800 -0.046 0.000 2.579 10 G HA2 0.462 4.422 3.960 -0.000 0.000 0.080 10 G HA3 0.462 4.422 3.960 -0.000 0.000 0.080 10 G C -1.464 173.446 174.900 0.016 0.000 1.040 10 G CA 0.358 45.455 45.100 -0.005 0.000 1.118 10 G HN 1.353 nan 8.290 nan 0.000 0.485 11 V N 1.218 121.159 119.914 0.045 0.000 2.483 11 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 11 V C 0.037 176.167 176.094 0.059 0.000 1.035 11 V CA -0.305 62.046 62.300 0.086 0.000 0.896 11 V CB 1.006 32.927 31.823 0.164 0.000 0.986 11 V HN 1.589 nan 8.190 nan 0.000 0.447 12 V N 1.560 121.507 119.914 0.054 0.000 2.624 12 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 12 V C -0.659 175.450 176.094 0.025 0.000 1.077 12 V CA -0.953 61.363 62.300 0.027 0.000 0.905 12 V CB 1.154 32.977 31.823 -0.001 0.000 1.025 12 V HN 0.788 nan 8.190 nan 0.000 0.440 13 Q N 5.042 124.851 119.800 0.015 0.000 2.304 13 Q HA 0.228 4.568 4.340 -0.000 0.000 0.315 13 Q C -2.308 173.694 176.000 0.003 0.000 1.075 13 Q CA 0.040 55.844 55.803 0.001 0.000 0.988 13 Q CB 0.196 28.925 28.738 -0.015 0.000 1.146 13 Q HN 0.626 nan 8.270 nan 0.000 0.383 14 P HA -0.147 nan 4.420 nan 0.000 0.264 14 P C 0.623 177.925 177.300 0.003 0.000 1.173 14 P CA 1.584 64.687 63.100 0.006 0.000 0.761 14 P CB 0.512 32.213 31.700 0.001 0.000 0.794 15 G N 1.964 110.769 108.800 0.008 0.000 5.005 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 15 G C 0.470 175.376 174.900 0.010 0.000 1.536 15 G CA -0.004 45.100 45.100 0.007 0.000 1.060 15 G HN 0.772 nan 8.290 nan 0.000 0.683 16 R N 1.813 122.315 120.500 0.004 0.000 2.802 16 R HA 0.379 4.719 4.340 -0.000 0.000 0.264 16 R C 0.673 176.976 176.300 0.005 0.000 0.996 16 R CA 0.937 57.038 56.100 0.001 0.000 1.123 16 R CB -0.009 30.288 30.300 -0.005 0.000 0.996 16 R HN 0.510 nan 8.270 nan 0.000 0.444 17 S N 1.171 116.871 115.700 -0.000 0.000 2.666 17 S HA 0.597 5.066 4.470 -0.000 0.000 0.279 17 S C -0.764 173.815 174.600 -0.035 0.000 1.149 17 S CA -0.732 57.465 58.200 -0.005 0.000 1.020 17 S CB 1.038 64.238 63.200 -0.001 0.000 1.127 17 S HN 0.482 nan 8.310 nan 0.000 0.537 18 L N 0.751 121.934 121.223 -0.066 0.000 2.703 18 L HA 0.477 4.817 4.340 -0.000 0.000 0.257 18 L C -1.271 175.508 176.870 -0.151 0.000 0.923 18 L CA -0.240 54.540 54.840 -0.100 0.000 0.936 18 L CB 1.735 43.727 42.059 -0.111 0.000 1.482 18 L HN 0.679 nan 8.230 nan 0.000 0.432 19 R N 4.247 124.667 120.500 -0.134 0.000 2.387 19 R HA 0.802 5.142 4.340 -0.000 0.000 0.314 19 R C -1.240 174.993 176.300 -0.111 0.000 0.958 19 R CA -0.574 55.441 56.100 -0.143 0.000 0.846 19 R CB 1.014 31.241 30.300 -0.123 0.000 1.147 19 R HN 0.777 nan 8.270 nan 0.000 0.447 20 L N 2.112 123.241 121.223 -0.158 0.000 2.454 20 L HA 0.510 4.850 4.340 -0.000 0.000 0.256 20 L C -0.314 176.668 176.870 0.186 0.000 1.136 20 L CA -0.697 54.089 54.840 -0.091 0.000 0.804 20 L CB 1.828 43.671 42.059 -0.360 0.000 1.181 20 L HN 0.725 nan 8.230 nan 0.000 0.469 21 S N -0.025 115.829 115.700 0.257 0.000 2.649 21 S HA 0.289 4.759 4.470 -0.000 0.000 0.274 21 S C -1.107 173.619 174.600 0.211 0.000 1.176 21 S CA -0.633 57.749 58.200 0.304 0.000 0.988 21 S CB 1.413 64.777 63.200 0.274 0.000 1.071 21 S HN 0.621 nan 8.310 nan 0.000 0.478 22 c N 3.196 121.874 118.600 0.130 0.000 2.411 22 c HA 0.907 5.477 4.570 -0.000 0.000 0.330 22 c C 0.052 174.017 174.090 -0.207 0.000 1.224 22 c CA -0.097 56.211 56.329 -0.034 0.000 1.770 22 c CB -0.036 42.372 42.510 -0.170 0.000 2.297 22 c HN 1.051 nan 8.230 nan 0.000 0.507 23 A N 4.200 126.878 122.820 -0.238 0.000 2.332 23 A HA 0.794 5.114 4.320 -0.000 0.000 0.300 23 A C -0.194 177.117 177.584 -0.455 0.000 1.153 23 A CA -0.097 51.724 52.037 -0.361 0.000 0.764 23 A CB 0.829 19.696 19.000 -0.222 0.000 1.174 23 A HN 1.597 nan 8.150 nan 0.000 0.467 24 A N 1.848 124.195 122.820 -0.788 0.000 2.322 24 A HA 0.751 5.071 4.320 -0.000 0.000 0.269 24 A C 0.430 177.635 177.584 -0.632 0.000 1.094 24 A CA 0.179 51.740 52.037 -0.794 0.000 0.807 24 A CB 0.202 18.455 19.000 -1.245 0.000 1.047 24 A HN 1.863 nan 8.150 nan 0.000 0.487 25 S N -0.087 115.266 115.700 -0.578 0.000 2.769 25 S HA 0.519 4.989 4.470 -0.000 0.000 0.150 25 S C -0.089 174.294 174.600 -0.363 0.000 1.034 25 S CA -0.046 57.911 58.200 -0.405 0.000 1.096 25 S CB 0.045 63.099 63.200 -0.244 0.000 1.567 25 S HN 2.170 nan 8.310 nan 0.000 0.435 26 G N 1.122 109.617 108.800 -0.509 0.000 4.782 26 G HA2 0.440 4.399 3.960 -0.000 0.000 0.221 26 G HA3 0.440 4.399 3.960 -0.000 0.000 0.221 26 G C -0.415 174.431 174.900 -0.090 0.000 0.706 26 G CA 0.186 45.140 45.100 -0.243 0.000 1.108 26 G HN 1.197 nan 8.290 nan 0.000 0.722 27 F N -2.380 117.508 119.950 -0.104 0.000 3.870 27 F HA 0.514 5.041 4.527 -0.000 0.000 0.319 27 F C -0.153 175.674 175.800 0.045 0.000 0.975 27 F CA -0.544 57.420 58.000 -0.061 0.000 0.799 27 F CB 0.324 39.211 39.000 -0.189 0.000 1.712 27 F HN 0.140 nan 8.300 nan 0.000 0.460 28 T N -0.393 114.496 114.554 0.559 0.000 3.598 28 T HA 0.223 4.573 4.350 -0.000 0.000 0.343 28 T C 0.543 175.642 174.700 0.665 0.000 1.697 28 T CA -0.306 62.059 62.100 0.442 0.000 1.247 28 T CB -0.507 68.558 68.868 0.328 0.000 1.210 28 T HN 0.587 nan 8.240 nan 0.000 0.820 29 F N 3.006 123.151 119.950 0.326 0.000 2.085 29 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 29 F C 2.339 178.324 175.800 0.308 0.000 1.096 29 F CA 1.489 59.689 58.000 0.333 0.000 1.227 29 F CB -0.870 38.111 39.000 -0.031 0.000 0.983 29 F HN 0.475 nan 8.300 nan 0.000 0.482 30 S N -1.062 114.708 115.700 0.117 0.000 2.484 30 S HA -0.186 4.284 4.470 -0.000 0.000 0.250 30 S C 1.450 176.115 174.600 0.109 0.000 0.995 30 S CA 1.555 59.758 58.200 0.006 0.000 0.967 30 S CB -0.758 62.481 63.200 0.065 0.000 0.752 30 S HN 0.666 nan 8.310 nan 0.000 0.517 31 T N -2.224 112.445 114.554 0.191 0.000 3.339 31 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 31 T C -0.513 174.114 174.700 -0.122 0.000 1.012 31 T CA -0.528 61.648 62.100 0.126 0.000 0.937 31 T CB -0.171 68.699 68.868 0.005 0.000 1.164 31 T HN 0.118 nan 8.240 nan 0.000 0.509 32 Y N 1.494 121.788 120.300 -0.010 0.000 2.361 32 Y HA 0.673 5.223 4.550 -0.000 0.000 0.337 32 Y C 0.427 176.272 175.900 -0.091 0.000 0.965 32 Y CA -1.312 56.751 58.100 -0.061 0.000 1.091 32 Y CB 1.835 40.295 38.460 0.001 0.000 1.182 32 Y HN 0.394 nan 8.280 nan 0.000 0.450 33 A N 4.720 127.547 122.820 0.011 0.000 2.498 33 A HA 0.449 4.768 4.320 -0.000 0.000 0.239 33 A C -0.370 177.182 177.584 -0.053 0.000 1.068 33 A CA -0.011 51.993 52.037 -0.055 0.000 0.766 33 A CB 0.038 18.974 19.000 -0.107 0.000 1.003 33 A HN 0.602 nan 8.150 nan 0.000 0.497 34 M N 2.251 121.763 119.600 -0.147 0.000 2.508 34 M HA 0.446 4.926 4.480 -0.000 0.000 0.327 34 M C -0.392 175.695 176.300 -0.355 0.000 1.160 34 M CA -0.529 54.670 55.300 -0.169 0.000 0.980 34 M CB 1.474 34.009 32.600 -0.109 0.000 1.693 34 M HN 0.720 nan 8.290 nan 0.000 0.452 35 H N 0.115 119.050 119.070 -0.225 0.000 2.690 35 H HA 0.428 4.984 4.556 -0.000 0.000 0.368 35 H C -1.488 173.606 175.328 -0.390 0.000 1.150 35 H CA -0.267 55.654 56.048 -0.211 0.000 1.174 35 H CB 1.646 31.317 29.762 -0.152 0.000 1.684 35 H HN 0.715 nan 8.280 nan 0.000 0.538 36 W N 2.407 123.702 121.300 -0.009 0.000 2.600 36 W HA 0.507 5.167 4.660 -0.000 0.000 0.325 36 W C -0.877 175.535 176.519 -0.178 0.000 1.034 36 W CA -0.536 56.748 57.345 -0.103 0.000 1.226 36 W CB 1.678 31.043 29.460 -0.158 0.000 1.379 36 W HN 0.155 nan 8.180 nan 0.000 0.466 37 V N 3.984 124.056 119.914 0.264 0.000 3.007 37 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 37 V C -0.408 175.751 176.094 0.108 0.000 1.120 37 V CA -1.291 61.109 62.300 0.168 0.000 0.980 37 V CB 2.155 34.143 31.823 0.274 0.000 1.033 37 V HN 0.624 nan 8.190 nan 0.000 0.429 38 R N 2.056 122.531 120.500 -0.041 0.000 2.836 38 R HA 0.849 5.189 4.340 -0.000 0.000 0.269 38 R C -1.279 175.054 176.300 0.055 0.000 1.010 38 R CA -0.975 54.955 56.100 -0.284 0.000 0.930 38 R CB 2.382 32.133 30.300 -0.916 0.000 1.218 38 R HN 0.622 nan 8.270 nan 0.000 0.473 39 Q N 1.004 120.854 119.800 0.083 0.000 2.275 39 Q HA 0.462 4.802 4.340 -0.000 0.000 0.258 39 Q C -1.290 174.785 176.000 0.124 0.000 0.960 39 Q CA -0.533 55.370 55.803 0.168 0.000 0.801 39 Q CB 2.328 31.256 28.738 0.317 0.000 1.302 39 Q HN 0.859 nan 8.270 nan 0.000 0.433 40 A N 4.187 127.071 122.820 0.107 0.000 2.292 40 A HA 0.574 4.893 4.320 -0.000 0.000 0.265 40 A C -2.326 175.319 177.584 0.101 0.000 1.133 40 A CA -0.966 51.133 52.037 0.103 0.000 0.807 40 A CB -0.231 18.822 19.000 0.088 0.000 1.102 40 A HN 0.526 nan 8.150 nan 0.000 0.502 41 P HA 0.355 nan 4.420 nan 0.000 0.276 41 P C 0.915 178.264 177.300 0.082 0.000 1.253 41 P CA 1.482 64.637 63.100 0.091 0.000 0.766 41 P CB 0.859 32.615 31.700 0.094 0.000 0.845 42 G N 3.376 112.224 108.800 0.081 0.000 3.909 42 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 42 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 42 G C 0.151 175.090 174.900 0.066 0.000 1.404 42 G CA -0.291 44.851 45.100 0.069 0.000 0.905 42 G HN 0.506 nan 8.290 nan 0.000 0.589 43 K N 2.783 123.222 120.400 0.066 0.000 2.518 43 K HA 0.304 4.624 4.320 -0.000 0.000 0.276 43 K C 1.547 178.190 176.600 0.073 0.000 0.974 43 K CA 0.669 56.994 56.287 0.064 0.000 0.986 43 K CB -0.055 32.483 32.500 0.065 0.000 0.901 43 K HN 0.653 nan 8.250 nan 0.000 0.497 44 G N 1.848 110.688 108.800 0.066 0.000 2.379 44 G HA2 0.071 4.031 3.960 -0.000 0.000 0.287 44 G HA3 0.071 4.031 3.960 -0.000 0.000 0.287 44 G C 0.035 174.994 174.900 0.098 0.000 1.422 44 G CA -0.477 44.664 45.100 0.069 0.000 1.081 44 G HN 0.453 nan 8.290 nan 0.000 0.569 45 L N -0.416 120.871 121.223 0.108 0.000 2.357 45 L HA 0.482 4.821 4.340 -0.000 0.000 0.273 45 L C 0.208 177.177 176.870 0.166 0.000 1.080 45 L CA -0.334 54.603 54.840 0.162 0.000 0.803 45 L CB 1.599 43.770 42.059 0.187 0.000 1.174 45 L HN 0.606 nan 8.230 nan 0.000 0.443 46 E N 1.631 121.938 120.200 0.179 0.000 2.218 46 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 46 E C -1.586 175.150 176.600 0.226 0.000 0.879 46 E CA -0.786 55.722 56.400 0.181 0.000 0.762 46 E CB 1.367 31.140 29.700 0.122 0.000 1.166 46 E HN 0.466 nan 8.360 nan 0.000 0.415 47 W N 5.334 126.690 121.300 0.093 0.000 2.190 47 W HA 0.211 4.871 4.660 -0.000 0.000 0.330 47 W C -0.307 176.284 176.519 0.121 0.000 1.299 47 W CA -0.035 57.368 57.345 0.096 0.000 1.215 47 W CB 1.039 30.547 29.460 0.080 0.000 1.147 47 W HN 0.410 nan 8.180 nan 0.000 0.563 48 V N 3.941 123.403 119.914 -0.753 0.000 2.870 48 V HA 0.547 4.666 4.120 -0.000 0.000 0.232 48 V C 0.666 176.112 176.094 -1.079 0.000 1.161 48 V CA 0.843 62.772 62.300 -0.617 0.000 1.204 48 V CB -0.597 31.082 31.823 -0.240 0.000 1.003 48 V HN 0.723 nan 8.190 nan 0.000 0.499 49 A N -0.739 121.355 122.820 -1.210 0.000 2.581 49 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 49 A C -1.857 175.527 177.584 -0.334 0.000 1.119 49 A CA -0.290 51.206 52.037 -0.901 0.000 0.670 49 A CB 1.872 20.356 19.000 -0.860 0.000 1.280 49 A HN 0.249 nan 8.150 nan 0.000 0.425 50 I N 0.368 120.903 120.570 -0.057 0.000 2.775 50 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 50 I C -1.345 174.743 176.117 -0.048 0.000 1.287 50 I CA -0.657 60.622 61.300 -0.035 0.000 1.029 50 I CB 1.598 39.661 38.000 0.105 0.000 1.282 50 I HN 0.924 nan 8.210 nan 0.000 0.426 51 I N 4.992 125.499 120.570 -0.105 0.000 3.814 51 I HA 0.370 4.540 4.170 -0.000 0.000 0.268 51 I C -0.133 175.947 176.117 -0.061 0.000 1.133 51 I CA -0.571 60.709 61.300 -0.033 0.000 1.236 51 I CB 1.558 39.562 38.000 0.007 0.000 1.379 51 I HN 0.727 nan 8.210 nan 0.000 0.463 52 Y N 0.555 120.770 120.300 -0.141 0.000 2.448 52 Y HA 0.180 4.730 4.550 -0.000 0.000 0.289 52 Y C 1.284 177.087 175.900 -0.160 0.000 1.114 52 Y CA 0.788 58.782 58.100 -0.177 0.000 1.235 52 Y CB -1.352 37.009 38.460 -0.165 0.000 1.045 52 Y HN 0.548 nan 8.280 nan 0.000 0.554 53 D N -0.924 119.100 120.400 -0.626 0.000 2.369 53 D HA 0.238 4.878 4.640 -0.000 0.000 0.211 53 D C 1.648 177.804 176.300 -0.239 0.000 1.077 53 D CA 0.330 53.984 54.000 -0.577 0.000 0.842 53 D CB -0.032 40.309 40.800 -0.765 0.000 0.947 53 D HN 0.466 nan 8.370 nan 0.000 0.509 54 G N -0.351 108.371 108.800 -0.130 0.000 2.176 54 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 54 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 54 G C 0.933 175.835 174.900 0.004 0.000 1.024 54 G CA 0.543 45.621 45.100 -0.035 0.000 0.755 54 G HN 0.345 nan 8.290 nan 0.000 0.507 55 S N -0.096 115.605 115.700 0.001 0.000 2.297 55 S HA 0.222 4.691 4.470 -0.000 0.000 0.200 55 S C 1.285 175.934 174.600 0.082 0.000 1.011 55 S CA 1.214 59.434 58.200 0.034 0.000 0.938 55 S CB 0.000 63.214 63.200 0.023 0.000 0.924 55 S HN 0.973 nan 8.310 nan 0.000 0.504 56 K N 2.037 122.493 120.400 0.094 0.000 2.098 56 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 56 K C -0.975 175.724 176.600 0.165 0.000 0.999 56 K CA -0.562 55.816 56.287 0.151 0.000 0.924 56 K CB 0.545 33.143 32.500 0.164 0.000 1.028 56 K HN 0.177 nan 8.250 nan 0.000 0.466 57 K N 1.106 121.689 120.400 0.306 0.000 2.578 57 K HA 0.293 4.613 4.320 -0.000 0.000 0.269 57 K C -1.669 175.366 176.600 0.724 0.000 0.941 57 K CA -1.009 55.496 56.287 0.362 0.000 0.847 57 K CB 1.022 33.749 32.500 0.380 0.000 1.397 57 K HN 0.345 nan 8.250 nan 0.000 0.422 58 Y N 1.019 121.528 120.300 0.349 0.000 2.350 58 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 58 Y C -0.775 175.407 175.900 0.471 0.000 0.961 58 Y CA -1.408 56.961 58.100 0.448 0.000 1.100 58 Y CB 1.096 39.822 38.460 0.444 0.000 1.179 58 Y HN 0.481 nan 8.280 nan 0.000 0.454 59 Y N 0.603 121.086 120.300 0.306 0.000 2.528 59 Y HA 0.747 5.297 4.550 -0.000 0.000 0.335 59 Y C 0.137 176.153 175.900 0.193 0.000 1.093 59 Y CA -1.919 56.261 58.100 0.133 0.000 1.134 59 Y CB 1.445 39.966 38.460 0.103 0.000 1.253 59 Y HN 0.610 nan 8.280 nan 0.000 0.478 60 A N 0.965 123.941 122.820 0.259 0.000 2.290 60 A HA 0.278 4.597 4.320 -0.000 0.000 0.310 60 A C 0.875 178.569 177.584 0.183 0.000 1.202 60 A CA -0.391 51.820 52.037 0.291 0.000 0.837 60 A CB 0.162 19.336 19.000 0.290 0.000 1.139 60 A HN 0.919 nan 8.150 nan 0.000 0.509 61 D N 1.915 122.405 120.400 0.150 0.000 2.244 61 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 61 D C 1.712 178.040 176.300 0.047 0.000 1.006 61 D CA 2.395 56.444 54.000 0.081 0.000 0.888 61 D CB 0.087 40.925 40.800 0.064 0.000 0.912 61 D HN 0.513 nan 8.370 nan 0.000 0.452 62 S N -1.479 114.258 115.700 0.062 0.000 2.547 62 S HA -0.140 4.330 4.470 -0.000 0.000 0.255 62 S C 1.624 176.190 174.600 -0.056 0.000 0.977 62 S CA 1.138 59.351 58.200 0.022 0.000 0.960 62 S CB -0.133 63.101 63.200 0.057 0.000 0.746 62 S HN 0.478 nan 8.310 nan 0.000 0.532 63 V N -4.592 115.290 119.914 -0.054 0.000 3.184 63 V HA 0.286 4.406 4.120 -0.000 0.000 0.214 63 V C 0.003 176.060 176.094 -0.062 0.000 1.570 63 V CA -0.559 61.635 62.300 -0.178 0.000 1.160 63 V CB -0.631 31.029 31.823 -0.270 0.000 1.098 63 V HN 0.093 nan 8.190 nan 0.000 0.483 64 K N 2.595 123.030 120.400 0.059 0.000 4.546 64 K HA -0.065 4.255 4.320 -0.000 0.000 0.278 64 K C 1.207 177.769 176.600 -0.063 0.000 0.746 64 K CA 1.262 57.564 56.287 0.023 0.000 0.826 64 K CB -1.226 31.288 32.500 0.022 0.000 1.996 64 K HN 1.324 nan 8.250 nan 0.000 0.387 65 G N 1.354 110.095 108.800 -0.100 0.000 2.307 65 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.210 65 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.210 65 G C 0.858 175.739 174.900 -0.031 0.000 1.005 65 G CA 0.141 45.187 45.100 -0.090 0.000 0.634 65 G HN 0.513 nan 8.290 nan 0.000 0.496 66 R N -0.798 119.666 120.500 -0.060 0.000 2.153 66 R HA 0.297 4.637 4.340 -0.000 0.000 0.218 66 R C 0.519 176.913 176.300 0.157 0.000 1.072 66 R CA 0.777 56.833 56.100 -0.073 0.000 0.990 66 R CB -0.095 30.025 30.300 -0.301 0.000 0.889 66 R HN 0.294 nan 8.270 nan 0.000 0.452 67 F N -0.729 119.285 119.950 0.107 0.000 2.572 67 F HA 0.403 4.930 4.527 0.000 0.000 0.342 67 F C 0.106 176.083 175.800 0.295 0.000 1.064 67 F CA -1.131 56.968 58.000 0.166 0.000 1.008 67 F CB 1.636 40.744 39.000 0.180 0.000 1.303 67 F HN -0.284 nan 8.300 nan 0.000 0.492 68 T N 1.320 116.168 114.554 0.490 0.000 3.295 68 T HA 0.390 4.740 4.350 -0.000 0.000 0.331 68 T C -1.030 173.854 174.700 0.307 0.000 1.142 68 T CA -0.347 62.024 62.100 0.453 0.000 1.078 68 T CB 1.538 70.544 68.868 0.231 0.000 1.150 68 T HN 0.610 nan 8.240 nan 0.000 0.465 69 I N 3.693 124.486 120.570 0.372 0.000 2.412 69 I HA 0.495 4.665 4.170 -0.000 0.000 0.279 69 I C 0.067 176.344 176.117 0.267 0.000 1.063 69 I CA -0.240 61.213 61.300 0.255 0.000 1.193 69 I CB 0.120 38.198 38.000 0.129 0.000 1.370 69 I HN 0.799 nan 8.210 nan 0.000 0.479 70 S N 7.423 123.292 115.700 0.282 0.000 2.638 70 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 70 S C -0.288 174.491 174.600 0.299 0.000 1.111 70 S CA -0.814 57.540 58.200 0.256 0.000 1.027 70 S CB 1.963 65.306 63.200 0.238 0.000 1.064 70 S HN 0.834 nan 8.310 nan 0.000 0.525 71 R N 0.096 120.721 120.500 0.209 0.000 2.888 71 R HA 0.646 4.986 4.340 -0.000 0.000 0.264 71 R C -1.781 174.603 176.300 0.139 0.000 1.045 71 R CA -0.878 55.300 56.100 0.131 0.000 0.962 71 R CB 1.239 31.564 30.300 0.041 0.000 1.210 71 R HN 0.596 nan 8.270 nan 0.000 0.479 72 D N 0.413 120.867 120.400 0.091 0.000 2.621 72 D HA 0.142 4.782 4.640 -0.000 0.000 0.274 72 D C -0.285 176.080 176.300 0.108 0.000 1.215 72 D CA -0.343 53.731 54.000 0.123 0.000 0.810 72 D CB 0.599 41.537 40.800 0.230 0.000 1.248 72 D HN 0.570 nan 8.370 nan 0.000 0.517 73 N N 0.384 119.121 118.700 0.061 0.000 2.182 73 N HA -0.237 4.503 4.740 -0.000 0.000 0.192 73 N C 1.872 177.439 175.510 0.094 0.000 1.007 73 N CA 1.564 54.656 53.050 0.070 0.000 0.873 73 N CB 0.011 38.468 38.487 -0.050 0.000 0.998 73 N HN 0.475 nan 8.380 nan 0.000 0.436 74 S N 1.329 117.068 115.700 0.064 0.000 2.383 74 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 74 S C 1.144 175.778 174.600 0.057 0.000 1.030 74 S CA 0.970 59.202 58.200 0.053 0.000 1.002 74 S CB -0.137 63.090 63.200 0.045 0.000 0.829 74 S HN 0.473 nan 8.310 nan 0.000 0.467 75 K N 1.009 121.449 120.400 0.066 0.000 2.832 75 K HA 0.388 4.708 4.320 -0.000 0.000 0.211 75 K C -0.490 176.116 176.600 0.009 0.000 1.112 75 K CA -0.235 56.074 56.287 0.038 0.000 1.108 75 K CB -0.505 32.025 32.500 0.048 0.000 0.899 75 K HN 0.219 nan 8.250 nan 0.000 0.464 76 N N 1.168 119.915 118.700 0.077 0.000 2.693 76 N HA -0.186 4.554 4.740 -0.000 0.000 0.255 76 N C -1.167 174.183 175.510 -0.267 0.000 0.975 76 N CA 1.289 54.372 53.050 0.054 0.000 0.792 76 N CB -1.005 37.383 38.487 -0.166 0.000 0.931 76 N HN 0.338 nan 8.380 nan 0.000 0.541 77 T N 0.333 114.831 114.554 -0.092 0.000 2.824 77 T HA 0.505 4.854 4.350 -0.000 0.000 0.282 77 T C -0.285 174.185 174.700 -0.383 0.000 0.993 77 T CA -0.694 61.218 62.100 -0.314 0.000 0.967 77 T CB 1.819 70.487 68.868 -0.334 0.000 0.960 77 T HN 0.132 nan 8.240 nan 0.000 0.441 78 L N 4.204 125.228 121.223 -0.332 0.000 2.307 78 L HA 0.654 4.994 4.340 -0.000 0.000 0.282 78 L C -1.601 175.179 176.870 -0.149 0.000 1.051 78 L CA -0.490 54.253 54.840 -0.163 0.000 0.804 78 L CB 0.250 42.273 42.059 -0.061 0.000 1.197 78 L HN 0.541 nan 8.230 nan 0.000 0.431 79 Y N 4.816 125.314 120.300 0.331 0.000 2.598 79 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 79 Y C -0.760 175.378 175.900 0.397 0.000 1.038 79 Y CA -1.208 57.088 58.100 0.327 0.000 1.100 79 Y CB 1.812 40.370 38.460 0.164 0.000 1.281 79 Y HN 0.514 nan 8.280 nan 0.000 0.488 80 L N 2.395 123.766 121.223 0.247 0.000 2.580 80 L HA 0.474 4.813 4.340 -0.000 0.000 0.266 80 L C -1.220 175.500 176.870 -0.250 0.000 0.955 80 L CA -0.623 54.093 54.840 -0.206 0.000 0.886 80 L CB 1.636 43.058 42.059 -1.060 0.000 1.263 80 L HN 0.702 nan 8.230 nan 0.000 0.406 81 Q N 4.024 123.734 119.800 -0.149 0.000 2.214 81 Q HA 0.830 5.169 4.340 -0.000 0.000 0.251 81 Q C -1.807 174.099 176.000 -0.157 0.000 0.936 81 Q CA -0.175 55.558 55.803 -0.117 0.000 0.894 81 Q CB 1.580 30.315 28.738 -0.004 0.000 1.252 81 Q HN 0.612 nan 8.270 nan 0.000 0.448 82 L N 2.803 124.058 121.223 0.053 0.000 2.673 82 L HA 0.398 4.738 4.340 -0.000 0.000 0.255 82 L C -0.696 176.194 176.870 0.034 0.000 1.015 82 L CA -0.093 54.788 54.840 0.069 0.000 0.930 82 L CB 1.400 43.498 42.059 0.066 0.000 1.185 82 L HN 0.657 nan 8.230 nan 0.000 0.457 83 R N 0.481 120.989 120.500 0.013 0.000 2.734 83 R HA 0.421 4.761 4.340 -0.000 0.000 0.266 83 R C 1.412 177.726 176.300 0.022 0.000 1.044 83 R CA 0.635 56.736 56.100 0.002 0.000 1.128 83 R CB 0.793 31.079 30.300 -0.024 0.000 1.010 83 R HN 0.735 nan 8.270 nan 0.000 0.461 84 A N 2.484 125.312 122.820 0.014 0.000 1.902 84 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 84 A C 1.669 179.271 177.584 0.030 0.000 1.181 84 A CA 1.633 53.681 52.037 0.018 0.000 0.623 84 A CB -0.380 18.622 19.000 0.002 0.000 0.818 84 A HN 0.851 nan 8.150 nan 0.000 0.443 85 E N 0.718 120.934 120.200 0.027 0.000 2.267 85 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 85 E C 0.976 177.621 176.600 0.075 0.000 0.998 85 E CA 1.165 57.588 56.400 0.039 0.000 0.830 85 E CB -0.212 29.504 29.700 0.027 0.000 0.751 85 E HN 0.557 nan 8.360 nan 0.000 0.491 86 D N 0.417 120.873 120.400 0.095 0.000 2.378 86 D HA -0.061 4.579 4.640 -0.000 0.000 0.222 86 D C 0.052 176.480 176.300 0.214 0.000 0.980 86 D CA 0.671 54.781 54.000 0.184 0.000 0.907 86 D CB -0.343 40.588 40.800 0.219 0.000 0.899 86 D HN 0.084 nan 8.370 nan 0.000 0.527 87 T N 1.142 115.777 114.554 0.135 0.000 2.902 87 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 87 T C 0.446 175.247 174.700 0.170 0.000 1.012 87 T CA 0.203 62.379 62.100 0.126 0.000 1.151 87 T CB 1.158 70.070 68.868 0.074 0.000 0.946 87 T HN 0.226 nan 8.240 nan 0.000 0.542 88 A N 2.957 125.908 122.820 0.218 0.000 2.696 88 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 88 A C -1.614 176.116 177.584 0.243 0.000 1.043 88 A CA -0.708 51.457 52.037 0.213 0.000 0.574 88 A CB 0.559 19.677 19.000 0.197 0.000 1.509 88 A HN 0.595 nan 8.150 nan 0.000 0.670 89 V N 0.484 120.502 119.914 0.172 0.000 2.495 89 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 89 V C -1.619 174.497 176.094 0.037 0.000 1.031 89 V CA -0.318 62.027 62.300 0.075 0.000 0.871 89 V CB 1.430 33.172 31.823 -0.134 0.000 0.988 89 V HN 0.648 nan 8.190 nan 0.000 0.432 90 Y N 4.340 124.525 120.300 -0.191 0.000 2.434 90 Y HA 0.509 5.059 4.550 -0.000 0.000 0.341 90 Y C -0.218 175.724 175.900 0.069 0.000 0.965 90 Y CA -1.101 56.969 58.100 -0.050 0.000 1.205 90 Y CB 0.533 38.929 38.460 -0.107 0.000 1.121 90 Y HN 0.500 nan 8.280 nan 0.000 0.507 91 Y N 1.699 122.230 120.300 0.386 0.000 2.316 91 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 91 Y C 0.364 176.465 175.900 0.336 0.000 1.083 91 Y CA -0.909 57.425 58.100 0.390 0.000 1.206 91 Y CB 1.035 39.774 38.460 0.464 0.000 1.195 91 Y HN 0.586 nan 8.280 nan 0.000 0.497 92 c N 4.395 123.179 118.600 0.306 0.000 2.281 92 c HA 0.936 5.506 4.570 -0.000 0.000 0.325 92 c C -0.251 173.739 174.090 -0.167 0.000 1.282 92 c CA -0.379 55.810 56.329 -0.233 0.000 1.640 92 c CB -1.559 40.775 42.510 -0.293 0.000 2.288 92 c HN 0.888 nan 8.230 nan 0.000 0.507 93 A N 6.308 128.932 122.820 -0.326 0.000 2.475 93 A HA 0.800 5.120 4.320 -0.000 0.000 0.301 93 A C -0.798 176.680 177.584 -0.176 0.000 1.059 93 A CA -0.651 51.175 52.037 -0.353 0.000 0.710 93 A CB 1.082 19.498 19.000 -0.974 0.000 1.288 93 A HN 0.930 nan 8.150 nan 0.000 0.408 94 R N 1.720 122.172 120.500 -0.080 0.000 2.229 94 R HA 0.596 4.936 4.340 -0.000 0.000 0.328 94 R C -0.090 176.238 176.300 0.047 0.000 1.009 94 R CA -0.094 56.010 56.100 0.007 0.000 0.864 94 R CB 1.050 31.311 30.300 -0.064 0.000 1.085 94 R HN 0.920 nan 8.270 nan 0.000 0.453 95 A N 3.239 126.140 122.820 0.135 0.000 2.316 95 A HA 0.244 4.564 4.320 -0.000 0.000 0.284 95 A C 0.350 178.027 177.584 0.155 0.000 1.115 95 A CA -0.254 51.882 52.037 0.165 0.000 0.812 95 A CB 0.993 20.124 19.000 0.218 0.000 1.064 95 A HN 0.913 nan 8.150 nan 0.000 0.489 96 S N 0.610 116.381 115.700 0.118 0.000 2.587 96 S HA -0.051 4.419 4.470 -0.000 0.000 0.257 96 S C 1.159 175.784 174.600 0.043 0.000 1.397 96 S CA 0.770 59.038 58.200 0.113 0.000 0.983 96 S CB -0.059 63.176 63.200 0.058 0.000 0.885 96 S HN 1.058 nan 8.310 nan 0.000 0.556 97 I N 1.681 122.231 120.570 -0.033 0.000 2.339 97 I HA 0.290 4.460 4.170 -0.000 0.000 0.245 97 I C 1.895 177.880 176.117 -0.220 0.000 1.096 97 I CA 1.806 62.929 61.300 -0.295 0.000 1.408 97 I CB -0.736 37.068 38.000 -0.326 0.000 1.092 97 I HN 0.767 nan 8.210 nan 0.000 0.423 98 A N -0.681 122.062 122.820 -0.127 0.000 2.545 98 A HA 0.837 5.157 4.320 -0.000 0.000 0.277 98 A C 0.899 178.440 177.584 -0.073 0.000 1.301 98 A CA 0.491 52.463 52.037 -0.108 0.000 0.935 98 A CB -0.496 18.452 19.000 -0.086 0.000 1.093 98 A HN 0.471 nan 8.150 nan 0.000 0.519 99 A N -0.679 122.107 122.820 -0.058 0.000 2.196 99 A HA 0.598 4.918 4.320 -0.000 0.000 0.174 99 A C -1.080 176.495 177.584 -0.016 0.000 1.272 99 A CA -0.155 51.862 52.037 -0.033 0.000 2.185 99 A CB 0.193 19.184 19.000 -0.015 0.000 2.596 99 A HN 0.271 nan 8.150 nan 0.000 1.043 100 L N 2.382 123.617 121.223 0.019 0.000 2.283 100 L HA 0.324 4.663 4.340 -0.000 0.000 0.281 100 L C -0.378 176.573 176.870 0.134 0.000 1.033 100 L CA -0.270 54.551 54.840 -0.032 0.000 0.848 100 L CB 0.762 42.632 42.059 -0.315 0.000 1.226 100 L HN 0.842 nan 8.230 nan 0.000 0.429 101 D N 1.511 122.002 120.400 0.151 0.000 2.162 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 101 D C -0.067 176.316 176.300 0.138 0.000 0.964 101 D CA 1.085 55.197 54.000 0.186 0.000 0.847 101 D CB -0.043 40.941 40.800 0.306 0.000 0.988 101 D HN 0.337 nan 8.370 nan 0.000 0.480 102 Y N -0.609 119.762 120.300 0.118 0.000 2.326 102 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 102 Y C -0.700 175.337 175.900 0.228 0.000 0.973 102 Y CA -1.520 56.693 58.100 0.189 0.000 1.162 102 Y CB 1.118 39.627 38.460 0.080 0.000 1.147 102 Y HN -0.171 nan 8.280 nan 0.000 0.456 103 W N 1.294 122.641 121.300 0.079 0.000 2.481 103 W HA 0.788 5.448 4.660 -0.000 0.000 0.369 103 W C 0.195 176.779 176.519 0.108 0.000 1.235 103 W CA -1.380 56.008 57.345 0.071 0.000 1.344 103 W CB 0.906 30.348 29.460 -0.030 0.000 1.360 103 W HN 0.574 nan 8.180 nan 0.000 0.658 104 G N -0.090 108.960 108.800 0.418 0.000 2.574 104 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 104 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 104 G C -1.198 173.945 174.900 0.405 0.000 1.298 104 G CA -1.388 43.898 45.100 0.309 0.000 0.952 104 G HN 0.303 nan 8.290 nan 0.000 0.477 105 R N 0.850 121.530 120.500 0.300 0.000 2.483 105 R HA 0.169 4.508 4.340 -0.000 0.000 0.329 105 R C 1.435 177.881 176.300 0.244 0.000 0.961 105 R CA 0.455 56.749 56.100 0.324 0.000 1.041 105 R CB 0.263 30.675 30.300 0.186 0.000 0.930 105 R HN 0.640 nan 8.270 nan 0.000 0.413 106 G N 1.765 110.649 108.800 0.139 0.000 2.196 106 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.448 106 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.448 106 G C -0.216 174.683 174.900 -0.002 0.000 1.369 106 G CA 0.199 45.252 45.100 -0.079 0.000 1.136 106 G HN 0.485 nan 8.290 nan 0.000 0.607 107 T N -0.942 113.613 114.554 0.001 0.000 2.993 107 T HA 0.441 4.791 4.350 -0.000 0.000 0.312 107 T C -0.515 174.187 174.700 0.004 0.000 1.115 107 T CA -0.555 61.555 62.100 0.017 0.000 1.027 107 T CB 1.344 70.235 68.868 0.037 0.000 1.116 107 T HN 0.513 nan 8.240 nan 0.000 0.464 108 M N 5.046 124.645 119.600 -0.001 0.000 2.200 108 M HA 0.557 5.037 4.480 -0.000 0.000 0.355 108 M C -1.083 175.202 176.300 -0.024 0.000 1.283 108 M CA 0.070 55.377 55.300 0.012 0.000 1.124 108 M CB 0.411 33.025 32.600 0.024 0.000 1.625 108 M HN 0.362 nan 8.290 nan 0.000 0.463 109 V N 4.178 124.079 119.914 -0.021 0.000 2.667 109 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 109 V C -0.444 175.657 176.094 0.012 0.000 1.048 109 V CA -0.629 61.621 62.300 -0.084 0.000 0.928 109 V CB 2.208 33.886 31.823 -0.243 0.000 1.004 109 V HN 0.880 nan 8.190 nan 0.000 0.444 110 T N 1.900 116.464 114.554 0.017 0.000 3.176 110 T HA 0.255 4.605 4.350 -0.000 0.000 0.337 110 T C -0.624 174.113 174.700 0.062 0.000 0.957 110 T CA -0.368 61.769 62.100 0.060 0.000 1.092 110 T CB 1.029 69.954 68.868 0.093 0.000 1.018 110 T HN 0.252 nan 8.240 nan 0.000 0.473 111 V N 3.142 123.087 119.914 0.051 0.000 2.352 111 V HA 0.538 4.658 4.120 -0.000 0.000 0.253 111 V C 0.381 176.505 176.094 0.050 0.000 1.083 111 V CA 0.126 62.454 62.300 0.046 0.000 0.993 111 V CB 0.293 32.140 31.823 0.040 0.000 1.111 111 V HN 0.906 nan 8.190 nan 0.000 0.490 112 S N 2.897 118.647 115.700 0.084 0.000 2.649 112 S HA 0.281 4.751 4.470 -0.000 0.000 0.274 112 S C 0.705 175.351 174.600 0.077 0.000 1.176 112 S CA -0.087 58.178 58.200 0.109 0.000 0.988 112 S CB 1.776 65.121 63.200 0.241 0.000 1.071 112 S HN 0.791 nan 8.310 nan 0.000 0.478 113 S N 2.927 118.628 115.700 0.001 0.000 2.650 113 S HA 0.427 4.897 4.470 -0.000 0.000 0.219 113 S C 0.829 175.326 174.600 -0.172 0.000 0.960 113 S CA 0.039 58.203 58.200 -0.060 0.000 0.925 113 S CB -0.123 63.050 63.200 -0.045 0.000 0.775 113 S HN 0.948 nan 8.310 nan 0.000 0.525 114 A N 1.168 123.811 122.820 -0.295 0.000 2.271 114 A HA 0.768 5.088 4.320 -0.000 0.000 0.288 114 A C 0.221 177.056 177.584 -1.248 0.000 1.094 114 A CA -0.533 51.138 52.037 -0.610 0.000 0.828 114 A CB 0.759 19.520 19.000 -0.398 0.000 1.091 114 A HN 0.341 nan 8.150 nan 0.000 0.493 115 S N -0.720 114.471 115.700 -0.850 0.000 2.569 115 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 115 S C -0.304 174.169 174.600 -0.213 0.000 1.111 115 S CA -0.472 57.378 58.200 -0.583 0.000 0.887 115 S CB 1.533 64.585 63.200 -0.247 0.000 1.095 115 S HN 0.844 nan 8.310 nan 0.000 0.476 116 T N 3.014 117.623 114.554 0.092 0.000 2.499 116 T HA -0.058 4.292 4.350 -0.000 0.000 0.208 116 T C 0.058 174.852 174.700 0.157 0.000 1.023 116 T CA 1.228 63.458 62.100 0.215 0.000 1.166 116 T CB -0.292 68.646 68.868 0.117 0.000 0.998 116 T HN 0.571 nan 8.240 nan 0.000 0.447 117 K N 1.385 121.945 120.400 0.266 0.000 2.367 117 K HA 0.752 5.072 4.320 -0.000 0.000 0.272 117 K C 0.047 176.856 176.600 0.347 0.000 1.046 117 K CA -0.201 56.224 56.287 0.230 0.000 0.895 117 K CB 1.189 33.818 32.500 0.215 0.000 1.512 117 K HN 0.582 nan 8.250 nan 0.000 0.433 118 G N 0.103 109.073 108.800 0.283 0.000 3.107 118 G HA2 0.642 4.602 3.960 -0.000 0.000 0.232 118 G HA3 0.642 4.602 3.960 -0.000 0.000 0.232 118 G C -2.589 172.438 174.900 0.211 0.000 1.339 118 G CA -1.316 44.008 45.100 0.372 0.000 1.033 118 G HN 0.528 nan 8.290 nan 0.000 0.567 119 P HA 0.367 nan 4.420 nan 0.000 0.285 119 P C -0.778 176.502 177.300 -0.034 0.000 1.269 119 P CA -0.415 62.701 63.100 0.028 0.000 0.844 119 P CB 2.069 33.751 31.700 -0.030 0.000 1.094 120 S N -0.107 115.533 115.700 -0.099 0.000 2.617 120 S HA 0.172 4.642 4.470 -0.000 0.000 0.237 120 S C 0.176 174.400 174.600 -0.626 0.000 1.142 120 S CA -0.484 57.550 58.200 -0.276 0.000 1.167 120 S CB -0.371 62.738 63.200 -0.152 0.000 1.068 120 S HN 0.215 nan 8.310 nan 0.000 0.470 121 V N 2.623 122.278 119.914 -0.431 0.000 2.832 121 V HA -0.039 4.081 4.120 -0.000 0.000 0.299 121 V C -0.208 175.490 176.094 -0.659 0.000 1.201 121 V CA 1.076 63.132 62.300 -0.406 0.000 1.325 121 V CB -0.546 31.141 31.823 -0.227 0.000 0.871 121 V HN 0.469 nan 8.190 nan 0.000 0.509 122 F N 4.745 124.701 119.950 0.010 0.000 2.613 122 F HA 0.618 5.145 4.527 -0.000 0.000 0.314 122 F C -2.438 173.382 175.800 0.032 0.000 1.075 122 F CA -2.415 55.596 58.000 0.019 0.000 0.945 122 F CB 2.487 41.498 39.000 0.018 0.000 1.310 122 F HN 0.272 nan 8.300 nan 0.000 0.467 123 P HA 0.369 nan 4.420 nan 0.000 0.301 123 P C -1.070 176.319 177.300 0.149 0.000 1.348 123 P CA -0.250 62.955 63.100 0.176 0.000 0.826 123 P CB 1.228 33.015 31.700 0.145 0.000 0.945 124 L N 3.057 124.370 121.223 0.149 0.000 2.389 124 L HA 0.373 4.713 4.340 -0.000 0.000 0.265 124 L C 1.110 178.029 176.870 0.082 0.000 1.167 124 L CA -0.814 54.090 54.840 0.107 0.000 1.045 124 L CB -0.120 42.010 42.059 0.117 0.000 1.351 124 L HN 0.374 nan 8.230 nan 0.000 0.419 125 A N 4.737 127.596 122.820 0.065 0.000 2.583 125 A HA 0.159 4.479 4.320 -0.000 0.000 0.249 125 A C -1.737 175.861 177.584 0.024 0.000 1.035 125 A CA -0.670 51.395 52.037 0.047 0.000 0.777 125 A CB -0.718 18.305 19.000 0.038 0.000 0.942 125 A HN 0.435 nan 8.150 nan 0.000 0.516 126 P HA 0.261 nan 4.420 nan 0.000 0.267 126 P C -0.018 177.273 177.300 -0.016 0.000 1.200 126 P CA 0.301 63.386 63.100 -0.024 0.000 0.772 126 P CB 1.255 32.916 31.700 -0.064 0.000 0.855 135 T N 0.060 114.602 114.554 -0.020 0.000 3.078 135 T HA 0.752 5.102 4.350 -0.000 0.000 0.328 135 T C 0.275 174.950 174.700 -0.041 0.000 0.987 135 T CA 0.422 62.506 62.100 -0.027 0.000 1.049 135 T CB 1.418 70.271 68.868 -0.026 0.000 1.011 135 T HN 1.550 nan 8.240 nan 0.000 0.463 136 A N 2.550 125.345 122.820 -0.042 0.000 2.672 136 A HA 0.480 4.800 4.320 -0.000 0.000 0.232 136 A C 0.798 178.333 177.584 -0.081 0.000 1.121 136 A CA 0.300 52.305 52.037 -0.052 0.000 0.829 136 A CB -0.471 18.498 19.000 -0.050 0.000 1.027 136 A HN 1.836 nan 8.150 nan 0.000 0.515 137 A N 0.077 122.852 122.820 -0.075 0.000 2.454 137 A HA 0.788 5.108 4.320 -0.000 0.000 0.302 137 A C -0.599 176.931 177.584 -0.090 0.000 1.079 137 A CA -0.076 51.902 52.037 -0.099 0.000 0.731 137 A CB 1.090 20.055 19.000 -0.059 0.000 1.299 137 A HN 2.243 nan 8.150 nan 0.000 0.413 138 L N -1.457 119.691 121.223 -0.126 0.000 2.479 138 L HA 1.080 5.420 4.340 -0.000 0.000 0.255 138 L C -0.082 176.769 176.870 -0.031 0.000 1.026 138 L CA 0.032 54.833 54.840 -0.064 0.000 0.842 138 L CB 1.535 43.540 42.059 -0.090 0.000 1.444 138 L HN 1.432 nan 8.230 nan 0.000 0.409 139 G N -1.122 107.768 108.800 0.151 0.000 2.619 139 G HA2 0.591 4.551 3.960 -0.000 0.000 0.305 139 G HA3 0.591 4.551 3.960 -0.000 0.000 0.305 139 G C -1.900 173.292 174.900 0.487 0.000 1.330 139 G CA -0.465 44.887 45.100 0.419 0.000 0.789 139 G HN 0.825 nan 8.290 nan 0.000 0.487 140 c N -0.390 118.504 118.600 0.491 0.000 2.455 140 c HA 0.689 5.259 4.570 -0.000 0.000 0.320 140 c C -0.339 173.847 174.090 0.160 0.000 1.226 140 c CA -0.490 55.956 56.329 0.194 0.000 1.569 140 c CB 0.805 43.263 42.510 -0.087 0.000 2.200 140 c HN 0.673 nan 8.230 nan 0.000 0.491 141 L N 4.678 125.987 121.223 0.145 0.000 2.371 141 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 141 L C -0.275 176.663 176.870 0.113 0.000 1.054 141 L CA 0.186 55.116 54.840 0.150 0.000 0.924 141 L CB 0.258 42.440 42.059 0.205 0.000 1.295 141 L HN 0.543 nan 8.230 nan 0.000 0.441 142 V N 5.157 125.110 119.914 0.065 0.000 2.637 142 V HA 0.372 4.492 4.120 -0.000 0.000 0.296 142 V C 0.233 176.370 176.094 0.072 0.000 1.046 142 V CA -0.133 62.192 62.300 0.042 0.000 1.066 142 V CB 0.807 32.673 31.823 0.070 0.000 0.968 142 V HN 0.830 nan 8.190 nan 0.000 0.483 143 K N 1.567 122.001 120.400 0.057 0.000 2.562 143 K HA 0.555 4.875 4.320 -0.000 0.000 0.267 143 K C -1.247 175.371 176.600 0.030 0.000 0.938 143 K CA -0.928 55.382 56.287 0.039 0.000 0.840 143 K CB 1.806 34.367 32.500 0.101 0.000 1.390 143 K HN 0.422 nan 8.250 nan 0.000 0.428 144 D N 0.445 120.820 120.400 -0.043 0.000 2.760 144 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 144 D C -1.360 174.994 176.300 0.089 0.000 1.096 144 D CA 1.519 55.516 54.000 -0.005 0.000 0.716 144 D CB -1.619 39.207 40.800 0.044 0.000 1.075 144 D HN 0.572 nan 8.370 nan 0.000 0.434 145 Y N -2.170 118.174 120.300 0.073 0.000 2.509 145 Y HA 0.685 5.235 4.550 -0.000 0.000 0.341 145 Y C 0.171 176.246 175.900 0.291 0.000 1.038 145 Y CA -1.796 56.357 58.100 0.088 0.000 1.089 145 Y CB 0.824 39.122 38.460 -0.269 0.000 1.241 145 Y HN -0.082 nan 8.280 nan 0.000 0.468 146 F N 2.275 122.519 119.950 0.490 0.000 2.315 146 F HA 0.507 5.034 4.527 -0.000 0.000 0.284 146 F C -2.110 173.997 175.800 0.511 0.000 1.049 146 F CA -0.960 57.321 58.000 0.469 0.000 1.323 146 F CB -0.527 38.639 39.000 0.276 0.000 1.113 146 F HN 0.367 nan 8.300 nan 0.000 0.544 147 P HA 0.081 nan 4.420 nan 0.000 0.280 147 P C 0.468 177.786 177.300 0.031 0.000 1.300 147 P CA 0.208 63.335 63.100 0.045 0.000 0.785 147 P CB 0.868 32.670 31.700 0.169 0.000 0.874 148 E N 3.977 124.020 120.200 -0.263 0.000 2.132 148 E HA -0.191 4.159 4.350 -0.000 0.000 0.218 148 E C -1.069 175.441 176.600 -0.149 0.000 1.058 148 E CA 1.764 57.977 56.400 -0.312 0.000 0.882 148 E CB -2.255 27.183 29.700 -0.437 0.000 0.774 148 E HN 0.490 nan 8.360 nan 0.000 0.467 149 P HA -0.024 nan 4.420 nan 0.000 0.261 149 P C -1.084 176.121 177.300 -0.158 0.000 1.183 149 P CA 0.566 63.602 63.100 -0.106 0.000 0.761 149 P CB 0.588 32.245 31.700 -0.073 0.000 0.785 150 V N 2.565 122.377 119.914 -0.170 0.000 2.781 150 V HA 0.213 4.333 4.120 -0.000 0.000 0.289 150 V C -0.139 175.888 176.094 -0.111 0.000 1.275 150 V CA -0.418 61.744 62.300 -0.231 0.000 0.936 150 V CB 2.096 33.556 31.823 -0.605 0.000 1.074 150 V HN 0.486 nan 8.190 nan 0.000 0.444 151 T N 4.132 118.639 114.554 -0.079 0.000 2.945 151 T HA 0.887 5.236 4.350 -0.000 0.000 0.286 151 T C -0.864 173.805 174.700 -0.051 0.000 1.025 151 T CA -0.268 61.805 62.100 -0.045 0.000 1.039 151 T CB 1.689 70.538 68.868 -0.032 0.000 1.068 151 T HN 0.457 nan 8.240 nan 0.000 0.497 152 V N 2.199 122.095 119.914 -0.029 0.000 3.130 152 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 152 V C -0.745 175.340 176.094 -0.014 0.000 1.158 152 V CA -0.786 61.478 62.300 -0.060 0.000 1.029 152 V CB 2.390 34.179 31.823 -0.057 0.000 1.057 152 V HN 1.193 nan 8.190 nan 0.000 0.436 153 S N -0.065 115.585 115.700 -0.084 0.000 2.567 153 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 153 S C -2.414 172.155 174.600 -0.051 0.000 1.152 153 S CA -0.889 57.342 58.200 0.052 0.000 0.835 153 S CB 1.381 64.604 63.200 0.038 0.000 1.115 153 S HN 0.580 nan 8.310 nan 0.000 0.459 154 W N 1.072 122.394 121.300 0.036 0.000 2.554 154 W HA 0.609 5.269 4.660 -0.000 0.000 0.324 154 W C -0.103 176.442 176.519 0.043 0.000 1.018 154 W CA -0.376 57.000 57.345 0.052 0.000 1.243 154 W CB 0.525 30.033 29.460 0.080 0.000 1.345 154 W HN 0.963 nan 8.180 nan 0.000 0.441 155 N N 1.481 120.297 118.700 0.193 0.000 2.776 155 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 155 N C 0.325 175.878 175.510 0.072 0.000 1.111 155 N CA 1.403 54.519 53.050 0.110 0.000 0.711 155 N CB -1.549 37.003 38.487 0.108 0.000 1.065 155 N HN 0.419 nan 8.380 nan 0.000 0.556 156 S N -2.947 112.787 115.700 0.057 0.000 3.382 156 S HA -0.093 4.377 4.470 -0.000 0.000 0.293 156 S C 1.226 175.856 174.600 0.049 0.000 1.262 156 S CA 1.664 59.886 58.200 0.037 0.000 0.969 156 S CB -1.504 61.708 63.200 0.019 0.000 1.136 156 S HN 1.761 nan 8.310 nan 0.000 0.635 157 G N -0.553 108.296 108.800 0.081 0.000 2.159 157 G HA2 0.194 4.154 3.960 -0.000 0.000 0.170 157 G HA3 0.194 4.154 3.960 -0.000 0.000 0.170 157 G C -0.030 174.913 174.900 0.071 0.000 1.007 157 G CA 0.128 45.274 45.100 0.076 0.000 0.672 157 G HN 1.792 nan 8.290 nan 0.000 0.507 158 A N 0.813 123.681 122.820 0.080 0.000 2.395 158 A HA 0.698 5.018 4.320 -0.000 0.000 0.286 158 A C 1.083 178.707 177.584 0.067 0.000 1.193 158 A CA 0.478 52.551 52.037 0.061 0.000 0.852 158 A CB 0.152 19.182 19.000 0.051 0.000 1.118 158 A HN 2.041 nan 8.150 nan 0.000 0.524 159 L N 3.721 124.973 121.223 0.048 0.000 3.509 159 L HA -0.193 4.147 4.340 -0.000 0.000 0.608 159 L C 1.382 178.279 176.870 0.044 0.000 1.032 159 L CA 1.597 56.460 54.840 0.039 0.000 1.125 159 L CB -1.718 40.360 42.059 0.032 0.000 1.218 159 L HN 1.135 nan 8.230 nan 0.000 0.727 160 T N -0.782 113.801 114.554 0.047 0.000 3.113 160 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 160 T C 1.078 175.786 174.700 0.012 0.000 1.143 160 T CA 0.796 62.927 62.100 0.052 0.000 1.090 160 T CB -0.174 68.734 68.868 0.067 0.000 0.922 160 T HN 0.675 nan 8.240 nan 0.000 0.521 161 S N 0.704 116.406 115.700 0.002 0.000 2.573 161 S HA 0.457 4.927 4.470 -0.000 0.000 0.277 161 S C 1.393 175.966 174.600 -0.045 0.000 1.346 161 S CA 0.410 58.601 58.200 -0.015 0.000 1.034 161 S CB 0.087 63.281 63.200 -0.010 0.000 0.879 161 S HN 1.051 nan 8.310 nan 0.000 0.528 162 G N 0.675 109.443 108.800 -0.053 0.000 2.182 162 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 162 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 162 G C -0.311 174.511 174.900 -0.131 0.000 1.042 162 G CA 0.069 45.120 45.100 -0.083 0.000 0.775 162 G HN 0.774 nan 8.290 nan 0.000 0.501 163 V N -0.364 119.495 119.914 -0.092 0.000 2.932 163 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 163 V C -0.538 175.573 176.094 0.029 0.000 1.147 163 V CA -0.607 61.631 62.300 -0.105 0.000 0.951 163 V CB 2.369 34.089 31.823 -0.171 0.000 1.031 163 V HN 0.842 nan 8.190 nan 0.000 0.426 164 H N 1.203 120.230 119.070 -0.072 0.000 3.083 164 H HA 0.550 5.106 4.556 -0.000 0.000 0.339 164 H C -1.088 174.193 175.328 -0.079 0.000 1.020 164 H CA -0.142 55.838 56.048 -0.113 0.000 1.360 164 H CB 1.859 31.476 29.762 -0.242 0.000 1.811 164 H HN 0.553 nan 8.280 nan 0.000 0.493 165 T N 6.918 121.155 114.554 -0.528 0.000 2.781 165 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 165 T C 0.118 174.534 174.700 -0.472 0.000 1.001 165 T CA -0.406 61.508 62.100 -0.309 0.000 0.950 165 T CB -0.552 68.315 68.868 -0.002 0.000 0.955 165 T HN 0.299 nan 8.240 nan 0.000 0.471 166 F N 4.319 124.009 119.950 -0.433 0.000 2.640 166 F HA 0.210 4.737 4.527 -0.000 0.000 0.329 166 F C -1.111 174.670 175.800 -0.032 0.000 1.224 166 F CA -1.343 56.562 58.000 -0.159 0.000 1.373 166 F CB -0.292 38.704 39.000 -0.007 0.000 1.129 166 F HN 0.329 nan 8.300 nan 0.000 0.610 167 P HA 0.345 nan 4.420 nan 0.000 0.284 167 P C -0.851 176.549 177.300 0.167 0.000 1.258 167 P CA -0.400 62.800 63.100 0.167 0.000 0.824 167 P CB 1.304 33.095 31.700 0.152 0.000 1.038 168 A N 2.030 124.932 122.820 0.137 0.000 2.311 168 A HA 0.467 4.787 4.320 -0.000 0.000 0.269 168 A C -0.002 177.644 177.584 0.104 0.000 1.514 168 A CA 0.106 52.206 52.037 0.106 0.000 0.827 168 A CB -0.343 18.713 19.000 0.094 0.000 1.358 168 A HN 0.528 nan 8.150 nan 0.000 0.549 169 V N -1.306 118.663 119.914 0.093 0.000 2.809 169 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 169 V C -1.363 174.724 176.094 -0.012 0.000 1.305 169 V CA -0.608 61.734 62.300 0.070 0.000 0.939 169 V CB 1.495 33.331 31.823 0.020 0.000 1.081 169 V HN 1.094 nan 8.190 nan 0.000 0.439 170 L N 6.767 127.956 121.223 -0.056 0.000 2.505 170 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 170 L C 0.885 177.630 176.870 -0.208 0.000 1.211 170 L CA 0.918 55.553 54.840 -0.343 0.000 1.059 170 L CB -0.071 41.789 42.059 -0.333 0.000 1.340 170 L HN 0.832 nan 8.230 nan 0.000 0.447 171 Q N 1.311 120.997 119.800 -0.190 0.000 2.700 171 Q HA -0.063 4.277 4.340 -0.000 0.000 0.232 171 Q C 1.458 177.396 176.000 -0.104 0.000 1.110 171 Q CA 0.653 56.388 55.803 -0.113 0.000 1.026 171 Q CB 0.338 29.019 28.738 -0.095 0.000 1.311 171 Q HN 0.705 nan 8.270 nan 0.000 0.583 172 S N 0.329 115.991 115.700 -0.064 0.000 2.370 172 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 172 S C 1.700 176.271 174.600 -0.048 0.000 1.033 172 S CA 1.624 59.796 58.200 -0.047 0.000 1.011 172 S CB -0.366 62.817 63.200 -0.029 0.000 0.852 172 S HN 0.698 nan 8.310 nan 0.000 0.457 173 S N 0.443 116.114 115.700 -0.048 0.000 2.805 173 S HA 0.232 4.701 4.470 -0.000 0.000 0.230 173 S C 1.270 175.844 174.600 -0.043 0.000 0.968 173 S CA 0.848 59.026 58.200 -0.036 0.000 0.976 173 S CB -1.357 61.828 63.200 -0.025 0.000 0.787 173 S HN 1.317 nan 8.310 nan 0.000 0.533 174 G N 0.678 109.429 108.800 -0.080 0.000 2.341 174 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 174 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 174 G C -0.239 174.578 174.900 -0.139 0.000 1.021 174 G CA 0.608 45.639 45.100 -0.114 0.000 0.905 174 G HN 0.630 nan 8.290 nan 0.000 0.508 175 L N -0.318 120.790 121.223 -0.192 0.000 2.333 175 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 175 L C 0.021 176.708 176.870 -0.305 0.000 1.004 175 L CA -1.369 53.384 54.840 -0.146 0.000 0.820 175 L CB 1.270 43.306 42.059 -0.037 0.000 1.247 175 L HN 0.155 nan 8.230 nan 0.000 0.416 176 Y N 1.565 121.696 120.300 -0.282 0.000 2.335 176 Y HA 0.354 4.904 4.550 -0.000 0.000 0.331 176 Y C 0.573 175.892 175.900 -0.968 0.000 1.094 176 Y CA -0.032 57.719 58.100 -0.582 0.000 1.253 176 Y CB 1.244 39.320 38.460 -0.640 0.000 1.203 176 Y HN 0.455 nan 8.280 nan 0.000 0.508 177 S N 3.911 119.361 115.700 -0.417 0.000 2.569 177 S HA 0.857 5.327 4.470 -0.000 0.000 0.280 177 S C -1.531 173.006 174.600 -0.104 0.000 1.111 177 S CA -0.818 57.213 58.200 -0.281 0.000 0.887 177 S CB 1.890 65.017 63.200 -0.122 0.000 1.095 177 S HN 0.489 nan 8.310 nan 0.000 0.476 178 L N -1.141 120.090 121.223 0.012 0.000 2.710 178 L HA 0.881 5.221 4.340 -0.000 0.000 0.260 178 L C -0.699 176.230 176.870 0.098 0.000 0.993 178 L CA -0.680 54.208 54.840 0.080 0.000 0.877 178 L CB 1.017 43.169 42.059 0.154 0.000 1.461 178 L HN 0.522 nan 8.230 nan 0.000 0.413 179 S N -0.278 115.485 115.700 0.105 0.000 2.671 179 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 179 S C -0.801 173.966 174.600 0.280 0.000 1.116 179 S CA -0.655 57.630 58.200 0.141 0.000 0.912 179 S CB 1.877 65.108 63.200 0.050 0.000 1.130 179 S HN 0.912 nan 8.310 nan 0.000 0.501 180 S N 0.444 116.344 115.700 0.333 0.000 2.599 180 S HA 0.856 5.326 4.470 -0.000 0.000 0.287 180 S C -1.267 173.632 174.600 0.499 0.000 1.105 180 S CA -0.614 57.853 58.200 0.445 0.000 0.899 180 S CB 1.096 64.624 63.200 0.545 0.000 1.100 180 S HN 0.939 nan 8.310 nan 0.000 0.482 181 V N 0.782 120.883 119.914 0.310 0.000 2.925 181 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 181 V C -0.711 175.222 176.094 -0.268 0.000 1.104 181 V CA -0.725 61.624 62.300 0.082 0.000 0.954 181 V CB 1.124 33.063 31.823 0.194 0.000 1.022 181 V HN 0.782 nan 8.190 nan 0.000 0.427 182 V N 2.045 121.691 119.914 -0.445 0.000 3.040 182 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 182 V C -0.366 175.541 176.094 -0.312 0.000 1.115 182 V CA 0.084 62.068 62.300 -0.527 0.000 0.998 182 V CB 2.756 34.016 31.823 -0.937 0.000 1.042 182 V HN 1.220 nan 8.190 nan 0.000 0.433 183 T N 4.446 118.855 114.554 -0.243 0.000 2.848 183 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 183 T C -0.693 173.916 174.700 -0.152 0.000 0.995 183 T CA -0.236 61.764 62.100 -0.168 0.000 0.970 183 T CB 1.406 70.211 68.868 -0.104 0.000 0.976 183 T HN 1.242 nan 8.240 nan 0.000 0.441 184 V N 0.420 120.246 119.914 -0.147 0.000 3.181 184 V HA 0.784 4.904 4.120 -0.000 0.000 0.307 184 V C -3.206 172.856 176.094 -0.053 0.000 1.310 184 V CA -3.170 59.075 62.300 -0.092 0.000 1.067 184 V CB 1.452 33.185 31.823 -0.150 0.000 1.081 184 V HN 0.490 nan 8.190 nan 0.000 0.453 185 P HA 0.237 nan 4.420 nan 0.000 0.275 185 P C 0.932 178.232 177.300 -0.001 0.000 1.276 185 P CA 0.380 63.483 63.100 0.004 0.000 0.782 185 P CB 0.901 32.619 31.700 0.029 0.000 0.851 186 S N 0.956 116.647 115.700 -0.016 0.000 2.520 186 S HA -0.150 4.320 4.470 -0.000 0.000 0.249 186 S C 1.425 176.029 174.600 0.007 0.000 0.983 186 S CA 1.191 59.382 58.200 -0.015 0.000 0.958 186 S CB -0.826 62.364 63.200 -0.017 0.000 0.750 186 S HN 0.303 nan 8.310 nan 0.000 0.527 187 S N 1.631 117.341 115.700 0.016 0.000 2.527 187 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 187 S C 1.276 175.900 174.600 0.041 0.000 0.985 187 S CA 0.530 58.744 58.200 0.024 0.000 0.921 187 S CB -0.073 63.138 63.200 0.019 0.000 0.772 187 S HN 0.800 nan 8.310 nan 0.000 0.529 188 S N 1.237 116.973 115.700 0.060 0.000 2.577 188 S HA 0.455 4.925 4.470 -0.000 0.000 0.239 188 S C -0.356 174.331 174.600 0.145 0.000 1.236 188 S CA -0.565 57.695 58.200 0.100 0.000 1.233 188 S CB -0.379 62.901 63.200 0.132 0.000 0.908 188 S HN 0.068 nan 8.310 nan 0.000 0.493 189 L N 2.105 123.387 121.223 0.098 0.000 2.275 189 L HA 0.688 5.028 4.340 -0.000 0.000 0.288 189 L C 1.015 177.940 176.870 0.092 0.000 1.046 189 L CA 0.781 55.685 54.840 0.106 0.000 0.805 189 L CB 0.814 42.907 42.059 0.057 0.000 1.193 189 L HN 0.592 nan 8.230 nan 0.000 0.426 190 G N 1.694 110.559 108.800 0.109 0.000 2.204 190 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 190 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 190 G C 0.441 175.376 174.900 0.057 0.000 1.062 190 G CA 0.641 45.785 45.100 0.073 0.000 0.798 190 G HN 0.901 nan 8.290 nan 0.000 0.496 191 T N -5.281 109.310 114.554 0.062 0.000 3.245 191 T HA 0.413 4.763 4.350 -0.000 0.000 0.261 191 T C 0.250 174.946 174.700 -0.007 0.000 0.842 191 T CA 1.031 63.150 62.100 0.030 0.000 0.858 191 T CB 0.501 69.390 68.868 0.036 0.000 1.262 191 T HN 0.831 nan 8.240 nan 0.000 0.587 192 Q N 2.139 121.931 119.800 -0.014 0.000 2.365 192 Q HA 0.643 4.982 4.340 -0.000 0.000 0.269 192 Q C -1.451 174.332 176.000 -0.361 0.000 1.061 192 Q CA -0.189 55.476 55.803 -0.230 0.000 0.816 192 Q CB 2.117 30.650 28.738 -0.343 0.000 1.325 192 Q HN 0.304 nan 8.270 nan 0.000 0.446 193 T N 3.879 118.199 114.554 -0.391 0.000 2.733 193 T HA 0.463 4.812 4.350 -0.000 0.000 0.294 193 T C -0.959 173.543 174.700 -0.332 0.000 0.956 193 T CA -0.158 61.803 62.100 -0.231 0.000 0.987 193 T CB -0.092 68.718 68.868 -0.097 0.000 0.920 193 T HN 0.365 nan 8.240 nan 0.000 0.470 194 Y N 3.041 123.406 120.300 0.108 0.000 2.328 194 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 194 Y C -0.147 175.877 175.900 0.206 0.000 0.966 194 Y CA -1.375 56.833 58.100 0.180 0.000 1.136 194 Y CB 0.789 39.360 38.460 0.185 0.000 1.170 194 Y HN 0.455 nan 8.280 nan 0.000 0.470 195 I N 2.307 123.079 120.570 0.337 0.000 2.894 195 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 195 I C -0.982 175.143 176.117 0.013 0.000 1.188 195 I CA -1.057 60.336 61.300 0.155 0.000 1.014 195 I CB 1.911 39.948 38.000 0.061 0.000 1.242 195 I HN 0.641 nan 8.210 nan 0.000 0.430 196 c N 1.293 119.708 118.600 -0.308 0.000 2.303 196 c HA 0.580 5.150 4.570 -0.000 0.000 0.326 196 c C -0.170 173.683 174.090 -0.394 0.000 1.285 196 c CA -0.921 54.979 56.329 -0.715 0.000 1.675 196 c CB 0.044 41.818 42.510 -1.228 0.000 2.289 196 c HN 0.696 nan 8.230 nan 0.000 0.512 197 N N 2.899 121.409 118.700 -0.317 0.000 2.968 197 N HA 0.203 4.943 4.740 -0.000 0.000 0.271 197 N C 0.259 175.658 175.510 -0.185 0.000 1.174 197 N CA -0.043 52.900 53.050 -0.178 0.000 1.096 197 N CB 0.479 38.908 38.487 -0.098 0.000 1.403 197 N HN 0.618 nan 8.380 nan 0.000 0.522 198 V N 1.580 121.379 119.914 -0.193 0.000 3.503 198 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 198 V C 0.678 176.712 176.094 -0.100 0.000 1.099 198 V CA -0.270 61.936 62.300 -0.156 0.000 1.117 198 V CB 0.506 32.239 31.823 -0.150 0.000 1.122 198 V HN 0.654 nan 8.190 nan 0.000 0.476 199 N N -0.052 118.600 118.700 -0.080 0.000 2.864 199 N HA 0.253 4.993 4.740 -0.000 0.000 0.247 199 N C -1.587 173.910 175.510 -0.021 0.000 1.071 199 N CA -0.505 52.516 53.050 -0.049 0.000 1.056 199 N CB 1.018 39.474 38.487 -0.052 0.000 1.661 199 N HN 0.779 nan 8.380 nan 0.000 0.570 200 H N 2.629 121.614 119.070 -0.143 0.000 2.917 200 H HA 0.441 4.997 4.556 -0.000 0.000 0.279 200 H C 0.270 175.523 175.328 -0.125 0.000 1.211 200 H CA -0.404 55.532 56.048 -0.186 0.000 1.534 200 H CB 0.704 30.339 29.762 -0.211 0.000 1.581 200 H HN 0.586 nan 8.280 nan 0.000 0.510 201 K N 3.311 123.612 120.400 -0.165 0.000 2.020 201 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 201 K C -0.957 175.461 176.600 -0.304 0.000 1.050 201 K CA 1.833 58.007 56.287 -0.189 0.000 0.929 201 K CB -0.721 31.709 32.500 -0.117 0.000 0.714 201 K HN 0.432 nan 8.250 nan 0.000 0.443 202 P HA -0.196 nan 4.420 nan 0.000 0.219 202 P C 0.941 178.002 177.300 -0.398 0.000 1.144 202 P CA 1.650 64.533 63.100 -0.360 0.000 0.806 202 P CB 0.049 31.568 31.700 -0.301 0.000 0.771 203 S N -3.710 111.612 115.700 -0.631 0.000 2.540 203 S HA 0.140 4.610 4.470 -0.000 0.000 0.222 203 S C 0.517 175.015 174.600 -0.171 0.000 1.008 203 S CA -0.246 57.770 58.200 -0.306 0.000 0.939 203 S CB -0.849 62.245 63.200 -0.176 0.000 0.865 203 S HN -0.061 nan 8.310 nan 0.000 0.499 204 N N 1.320 119.907 118.700 -0.188 0.000 2.708 204 N HA -0.114 4.626 4.740 -0.000 0.000 0.255 204 N C -1.111 174.356 175.510 -0.071 0.000 1.046 204 N CA 1.339 54.325 53.050 -0.106 0.000 0.715 204 N CB -1.667 36.775 38.487 -0.075 0.000 0.895 204 N HN 0.569 nan 8.380 nan 0.000 0.545 205 T N -0.032 114.484 114.554 -0.064 0.000 2.903 205 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 205 T C -0.200 174.485 174.700 -0.025 0.000 1.093 205 T CA -0.783 61.300 62.100 -0.029 0.000 1.002 205 T CB 2.622 71.491 68.868 0.003 0.000 1.127 205 T HN 0.039 nan 8.240 nan 0.000 0.488 206 K N 1.201 121.583 120.400 -0.031 0.000 2.385 206 K HA 0.853 5.173 4.320 -0.000 0.000 0.248 206 K C -1.509 175.063 176.600 -0.047 0.000 0.955 206 K CA -0.842 55.421 56.287 -0.041 0.000 0.816 206 K CB 2.427 34.903 32.500 -0.041 0.000 1.250 206 K HN 0.324 nan 8.250 nan 0.000 0.434 207 V N 0.864 120.739 119.914 -0.066 0.000 2.971 207 V HA 0.275 4.395 4.120 -0.000 0.000 0.309 207 V C -1.130 174.909 176.094 -0.092 0.000 1.130 207 V CA -0.816 61.439 62.300 -0.075 0.000 0.964 207 V CB 2.194 33.964 31.823 -0.088 0.000 1.029 207 V HN 0.815 nan 8.190 nan 0.000 0.427 208 D N 2.361 122.714 120.400 -0.079 0.000 2.613 208 D HA 0.176 4.816 4.640 -0.000 0.000 0.312 208 D C -0.403 175.859 176.300 -0.063 0.000 1.202 208 D CA -0.461 53.493 54.000 -0.077 0.000 0.825 208 D CB 0.850 41.620 40.800 -0.051 0.000 1.113 208 D HN 0.248 nan 8.370 nan 0.000 0.502 209 K N 1.359 121.710 120.400 -0.083 0.000 2.379 209 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 209 K C 0.087 176.682 176.600 -0.008 0.000 1.044 209 K CA 0.049 56.310 56.287 -0.045 0.000 0.974 209 K CB 0.813 33.280 32.500 -0.055 0.000 0.962 209 K HN 0.177 nan 8.250 nan 0.000 0.474 210 K N 3.209 123.628 120.400 0.031 0.000 2.299 210 K HA 0.212 4.532 4.320 -0.000 0.000 0.268 210 K C -0.181 176.484 176.600 0.109 0.000 1.075 210 K CA -0.635 55.697 56.287 0.074 0.000 0.936 210 K CB 0.979 33.514 32.500 0.058 0.000 1.228 210 K HN 0.155 nan 8.250 nan 0.000 0.454 211 V N 3.169 123.179 119.914 0.160 0.000 2.740 211 V HA 0.022 4.142 4.120 -0.000 0.000 0.303 211 V C 0.557 176.749 176.094 0.163 0.000 1.054 211 V CA 0.078 62.479 62.300 0.168 0.000 1.106 211 V CB 0.421 32.376 31.823 0.219 0.000 0.957 211 V HN 0.691 nan 8.190 nan 0.000 0.486 212 E N 3.994 124.267 120.200 0.122 0.000 2.359 212 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 212 E C -2.786 173.863 176.600 0.081 0.000 0.920 212 E CA -2.264 54.200 56.400 0.106 0.000 0.788 212 E CB 1.578 31.328 29.700 0.084 0.000 1.279 212 E HN 0.381 nan 8.360 nan 0.000 0.438 213 P HA 0.142 nan 4.420 nan 0.000 0.276 213 P C -0.508 176.815 177.300 0.038 0.000 1.243 213 P CA -0.340 62.787 63.100 0.046 0.000 0.768 213 P CB 0.417 32.144 31.700 0.044 0.000 0.856 214 K N 2.254 122.672 120.400 0.030 0.000 1.981 214 K HA 0.034 4.354 4.320 -0.000 0.000 0.220 214 K C 0.606 177.218 176.600 0.020 0.000 1.176 214 K CA 0.345 56.647 56.287 0.025 0.000 1.181 214 K CB -1.126 31.385 32.500 0.018 0.000 1.218 214 K HN 0.130 nan 8.250 nan 0.000 0.260 215 S N 2.991 118.704 115.700 0.022 0.000 3.544 215 S HA 0.091 4.561 4.470 -0.000 0.000 0.227 215 S C -0.361 174.248 174.600 0.015 0.000 1.387 215 S CA -0.720 57.491 58.200 0.018 0.000 1.182 215 S CB -0.998 62.215 63.200 0.021 0.000 1.243 215 S HN 0.567 nan 8.310 nan 0.000 0.467 216 C N 0.826 120.133 119.300 0.013 0.000 3.213 216 C HA 0.956 5.416 4.460 -0.000 0.000 0.319 216 C C -0.622 174.372 174.990 0.005 0.000 1.386 216 C CA -0.525 58.499 59.018 0.009 0.000 1.494 216 C CB 1.135 28.880 27.740 0.009 0.000 1.905 216 C HN 0.762 nan 8.230 nan 0.000 0.456 217 D N 0.000 120.402 120.400 0.003 0.000 6.856 217 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 217 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 217 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683