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 3nh7_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS NYTLNWVRQA PGKGLEWVSY DATA SEQUENCE TSSSGSLTGY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARER DATA SEQUENCE WHVRGYFDHW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 V N 1.722 121.514 119.914 -0.202 0.000 2.740 2 V HA 0.107 4.227 4.120 0.000 0.000 0.303 2 V C 0.128 176.122 176.094 -0.168 0.000 1.054 2 V CA 0.525 62.665 62.300 -0.267 0.000 1.106 2 V CB 0.850 32.138 31.823 -0.892 0.000 0.957 2 V HN 0.503 nan 8.190 nan 0.000 0.486 3 Q N 4.024 123.821 119.800 -0.006 0.000 2.305 3 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 3 Q C -1.622 174.419 176.000 0.068 0.000 1.046 3 Q CA -0.640 55.176 55.803 0.022 0.000 0.798 3 Q CB 2.504 31.257 28.738 0.025 0.000 1.286 3 Q HN 0.605 nan 8.270 nan 0.000 0.435 4 L N 2.445 123.703 121.223 0.059 0.000 2.406 4 L HA 0.608 4.948 4.340 0.000 0.000 0.272 4 L C -0.800 176.106 176.870 0.059 0.000 0.980 4 L CA -0.948 53.927 54.840 0.058 0.000 0.831 4 L CB 2.122 44.205 42.059 0.041 0.000 1.253 4 L HN 0.318 nan 8.230 nan 0.000 0.406 5 V N 2.308 122.244 119.914 0.037 0.000 2.409 5 V HA 0.493 4.613 4.120 0.000 0.000 0.290 5 V C -0.277 175.852 176.094 0.059 0.000 1.017 5 V CA -0.232 62.100 62.300 0.054 0.000 0.841 5 V CB 1.710 33.558 31.823 0.043 0.000 1.003 5 V HN 0.759 nan 8.190 nan 0.000 0.426 6 E N 4.274 124.536 120.200 0.103 0.000 2.390 6 E HA 0.685 5.035 4.350 0.000 0.000 0.261 6 E C 0.106 176.775 176.600 0.116 0.000 1.076 6 E CA 0.291 56.785 56.400 0.157 0.000 0.905 6 E CB 1.305 31.146 29.700 0.235 0.000 0.984 6 E HN 1.092 nan 8.360 nan 0.000 0.427 7 S N -0.506 115.264 115.700 0.116 0.000 2.611 7 S HA 0.673 5.143 4.470 0.000 0.000 0.268 7 S C 0.461 175.085 174.600 0.040 0.000 1.156 7 S CA -0.413 57.826 58.200 0.065 0.000 0.817 7 S CB 1.441 64.670 63.200 0.049 0.000 1.122 7 S HN 1.009 nan 8.310 nan 0.000 0.466 8 G N -0.247 108.559 108.800 0.011 0.000 2.201 8 G HA2 0.069 4.029 3.960 0.000 0.000 0.212 8 G HA3 0.069 4.029 3.960 0.000 0.000 0.212 8 G C 0.828 175.694 174.900 -0.058 0.000 0.994 8 G CA 0.175 45.260 45.100 -0.025 0.000 0.644 8 G HN 1.685 nan 8.290 nan 0.000 0.508 9 G N -0.188 108.586 108.800 -0.042 0.000 2.732 9 G HA2 0.668 4.629 3.960 0.000 0.000 0.244 9 G HA3 0.668 4.629 3.960 0.000 0.000 0.244 9 G C 0.728 175.611 174.900 -0.027 0.000 1.226 9 G CA 1.260 46.332 45.100 -0.046 0.000 0.860 9 G HN 1.883 nan 8.290 nan 0.000 0.583 10 G N -1.507 107.282 108.800 -0.017 0.000 2.359 10 G HA2 0.315 4.276 3.960 0.000 0.000 0.293 10 G HA3 0.315 4.276 3.960 0.000 0.000 0.293 10 G C -1.278 173.624 174.900 0.004 0.000 1.300 10 G CA -0.819 44.281 45.100 -0.001 0.000 0.888 10 G HN 0.822 nan 8.290 nan 0.000 0.541 11 L N 0.251 121.485 121.223 0.018 0.000 2.326 11 L HA 0.723 5.063 4.340 0.000 0.000 0.278 11 L C -0.203 176.672 176.870 0.008 0.000 1.092 11 L CA -0.687 54.170 54.840 0.028 0.000 0.810 11 L CB 1.285 43.377 42.059 0.055 0.000 1.153 11 L HN 0.507 nan 8.230 nan 0.000 0.439 12 V N 3.225 123.140 119.914 0.002 0.000 3.012 12 V HA 0.320 4.440 4.120 0.000 0.000 0.307 12 V C -0.674 175.412 176.094 -0.014 0.000 1.166 12 V CA -0.932 61.361 62.300 -0.013 0.000 0.974 12 V CB 1.904 33.710 31.823 -0.029 0.000 1.040 12 V HN 0.682 nan 8.190 nan 0.000 0.428 13 Q N 2.467 122.256 119.800 -0.018 0.000 2.299 13 Q HA 0.360 4.701 4.340 0.000 0.000 0.246 13 Q C -2.468 173.519 176.000 -0.022 0.000 0.935 13 Q CA -1.727 54.061 55.803 -0.025 0.000 0.887 13 Q CB 1.246 29.969 28.738 -0.025 0.000 1.223 13 Q HN 0.445 nan 8.270 nan 0.000 0.439 14 P HA -0.100 nan 4.420 nan 0.000 0.260 14 P C 0.336 177.627 177.300 -0.015 0.000 1.172 14 P CA 1.252 64.341 63.100 -0.017 0.000 0.760 14 P CB 0.240 31.924 31.700 -0.026 0.000 0.773 15 G N 1.865 110.661 108.800 -0.008 0.000 2.175 15 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 15 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 15 G C 0.579 175.471 174.900 -0.013 0.000 0.982 15 G CA -0.219 44.876 45.100 -0.009 0.000 0.641 15 G HN 0.880 nan 8.290 nan 0.000 0.527 16 G N -0.285 108.505 108.800 -0.016 0.000 2.557 16 G HA2 0.767 4.727 3.960 0.000 0.000 0.292 16 G HA3 0.767 4.727 3.960 0.000 0.000 0.292 16 G C 0.226 175.105 174.900 -0.034 0.000 1.237 16 G CA 0.742 45.827 45.100 -0.026 0.000 0.978 16 G HN 1.605 nan 8.290 nan 0.000 0.498 17 S N -1.426 114.242 115.700 -0.052 0.000 2.595 17 S HA 0.801 5.271 4.470 0.000 0.000 0.281 17 S C -1.004 173.531 174.600 -0.110 0.000 1.117 17 S CA -0.859 57.291 58.200 -0.082 0.000 0.873 17 S CB 2.059 65.213 63.200 -0.076 0.000 1.108 17 S HN 0.585 nan 8.310 nan 0.000 0.477 18 L N 0.494 121.616 121.223 -0.168 0.000 2.465 18 L HA 0.633 4.973 4.340 0.000 0.000 0.257 18 L C -1.085 175.642 176.870 -0.238 0.000 0.988 18 L CA -0.647 54.079 54.840 -0.190 0.000 0.827 18 L CB 2.640 44.557 42.059 -0.237 0.000 1.397 18 L HN 0.924 nan 8.230 nan 0.000 0.410 19 R N 2.897 123.281 120.500 -0.193 0.000 2.451 19 R HA 0.606 4.946 4.340 0.000 0.000 0.307 19 R C -1.516 174.691 176.300 -0.156 0.000 0.965 19 R CA -0.528 55.459 56.100 -0.189 0.000 0.865 19 R CB 1.155 31.385 30.300 -0.117 0.000 1.174 19 R HN 0.527 nan 8.270 nan 0.000 0.455 20 L N 2.831 123.898 121.223 -0.260 0.000 2.375 20 L HA 0.509 4.850 4.340 0.000 0.000 0.271 20 L C -0.141 176.785 176.870 0.093 0.000 1.107 20 L CA -0.615 54.111 54.840 -0.190 0.000 0.806 20 L CB 1.769 43.508 42.059 -0.534 0.000 1.146 20 L HN 0.671 nan 8.230 nan 0.000 0.447 21 S N 0.480 116.292 115.700 0.186 0.000 2.599 21 S HA 0.654 5.124 4.470 0.000 0.000 0.294 21 S C -0.883 173.833 174.600 0.194 0.000 1.094 21 S CA -0.781 57.522 58.200 0.172 0.000 0.931 21 S CB 2.172 65.439 63.200 0.111 0.000 1.093 21 S HN 0.815 nan 8.310 nan 0.000 0.488 22 c N 0.939 119.558 118.600 0.032 0.000 2.607 22 c HA 0.863 5.434 4.570 0.000 0.000 0.350 22 c C -0.088 173.924 174.090 -0.130 0.000 1.101 22 c CA -0.596 55.724 56.329 -0.015 0.000 1.282 22 c CB -0.364 42.102 42.510 -0.073 0.000 1.825 22 c HN 1.089 nan 8.230 nan 0.000 0.460 23 A N 3.905 126.659 122.820 -0.111 0.000 2.331 23 A HA 0.833 5.154 4.320 0.000 0.000 0.283 23 A C 0.379 177.878 177.584 -0.143 0.000 1.142 23 A CA 0.315 52.245 52.037 -0.179 0.000 0.812 23 A CB 0.554 19.477 19.000 -0.128 0.000 1.074 23 A HN 2.287 nan 8.150 nan 0.000 0.497 24 A N 2.133 124.807 122.820 -0.243 0.000 2.337 24 A HA 0.845 5.165 4.320 0.000 0.000 0.329 24 A C 0.236 177.703 177.584 -0.195 0.000 1.146 24 A CA 0.120 52.099 52.037 -0.095 0.000 0.800 24 A CB 0.914 19.952 19.000 0.062 0.000 1.220 24 A HN 1.932 nan 8.150 nan 0.000 0.472 25 S N -0.247 115.420 115.700 -0.055 0.000 2.685 25 S HA 0.766 5.236 4.470 0.000 0.000 0.282 25 S C 0.549 175.171 174.600 0.036 0.000 1.159 25 S CA -0.015 58.126 58.200 -0.099 0.000 0.833 25 S CB 1.086 64.246 63.200 -0.066 0.000 1.151 25 S HN 2.589 nan 8.310 nan 0.000 0.485 26 G N -0.063 108.741 108.800 0.006 0.000 2.162 26 G HA2 -0.131 3.829 3.960 0.000 0.000 0.260 26 G HA3 -0.131 3.829 3.960 0.000 0.000 0.260 26 G C -0.212 174.811 174.900 0.205 0.000 0.976 26 G CA 0.807 45.958 45.100 0.086 0.000 0.655 26 G HN 1.896 nan 8.290 nan 0.000 0.533 27 F N -1.972 117.974 119.950 -0.006 0.000 2.711 27 F HA 0.767 5.295 4.527 0.000 0.000 0.313 27 F C -0.215 175.654 175.800 0.115 0.000 1.141 27 F CA -0.988 57.035 58.000 0.038 0.000 0.941 27 F CB 1.009 39.973 39.000 -0.059 0.000 1.349 27 F HN 0.372 nan 8.300 nan 0.000 0.464 28 T N 1.809 116.499 114.554 0.226 0.000 2.739 28 T HA 0.179 4.530 4.350 0.000 0.000 0.298 28 T C 0.534 175.317 174.700 0.138 0.000 0.929 28 T CA -0.232 61.927 62.100 0.098 0.000 1.014 28 T CB -0.405 68.537 68.868 0.125 0.000 0.914 28 T HN 0.629 nan 8.240 nan 0.000 0.509 29 F N 4.554 124.329 119.950 -0.292 0.000 2.126 29 F HA -0.039 4.489 4.527 0.002 0.000 0.299 29 F C 2.337 178.183 175.800 0.075 0.000 1.096 29 F CA 1.974 59.808 58.000 -0.277 0.000 1.255 29 F CB -0.265 38.532 39.000 -0.339 0.000 0.997 29 F HN 0.712 nan 8.300 nan 0.000 0.479 30 S N -1.314 114.405 115.700 0.032 0.000 2.710 30 S HA 0.076 4.546 4.470 0.000 0.000 0.224 30 S C 1.009 175.588 174.600 -0.035 0.000 0.948 30 S CA 0.066 58.235 58.200 -0.052 0.000 0.949 30 S CB -1.047 62.168 63.200 0.024 0.000 0.778 30 S HN 0.546 nan 8.310 nan 0.000 0.498 31 N N -0.416 118.300 118.700 0.026 0.000 2.325 31 N HA 0.192 4.932 4.740 0.000 0.000 0.182 31 N C -1.025 174.334 175.510 -0.251 0.000 1.088 31 N CA 0.212 53.196 53.050 -0.111 0.000 0.879 31 N CB 0.345 38.746 38.487 -0.142 0.000 0.983 31 N HN 0.398 nan 8.380 nan 0.000 0.471 32 Y N 0.255 120.532 120.300 -0.039 0.000 2.499 32 Y HA 0.231 4.782 4.550 0.001 0.000 0.347 32 Y C 0.294 176.125 175.900 -0.114 0.000 0.987 32 Y CA -1.313 56.754 58.100 -0.054 0.000 1.044 32 Y CB 1.342 39.797 38.460 -0.008 0.000 1.245 32 Y HN -0.167 nan 8.280 nan 0.000 0.461 33 T N 1.689 116.294 114.554 0.084 0.000 2.907 33 T HA 0.506 4.857 4.350 0.000 0.000 0.298 33 T C -0.481 174.227 174.700 0.013 0.000 1.017 33 T CA -0.664 61.469 62.100 0.056 0.000 1.118 33 T CB 0.548 69.487 68.868 0.119 0.000 0.948 33 T HN 0.294 nan 8.240 nan 0.000 0.531 34 L N 2.559 123.758 121.223 -0.041 0.000 2.330 34 L HA 0.572 4.912 4.340 0.000 0.000 0.271 34 L C 0.289 177.069 176.870 -0.150 0.000 1.013 34 L CA -0.683 54.067 54.840 -0.151 0.000 0.816 34 L CB 1.705 43.654 42.059 -0.183 0.000 1.287 34 L HN 0.826 nan 8.230 nan 0.000 0.435 35 N N 0.788 119.276 118.700 -0.353 0.000 2.312 35 N HA 0.393 5.134 4.740 0.000 0.000 0.296 35 N C -1.591 173.625 175.510 -0.490 0.000 1.193 35 N CA -0.470 52.409 53.050 -0.285 0.000 0.773 35 N CB 2.208 40.521 38.487 -0.291 0.000 1.435 35 N HN 0.406 nan 8.380 nan 0.000 0.484 36 W N 0.941 122.179 121.300 -0.103 0.000 2.391 36 W HA 0.518 5.178 4.660 -0.000 0.000 0.311 36 W C -0.290 176.199 176.519 -0.051 0.000 1.087 36 W CA -0.523 56.799 57.345 -0.039 0.000 1.209 36 W CB 1.163 30.649 29.460 0.043 0.000 1.273 36 W HN -0.022 nan 8.180 nan 0.000 0.482 37 V N 4.454 124.544 119.914 0.294 0.000 2.769 37 V HA 0.635 4.755 4.120 0.000 0.000 0.312 37 V C -0.032 176.312 176.094 0.416 0.000 1.061 37 V CA -1.298 61.212 62.300 0.350 0.000 0.931 37 V CB 1.771 33.838 31.823 0.408 0.000 1.010 37 V HN 0.608 nan 8.190 nan 0.000 0.433 38 R N 2.813 123.449 120.500 0.226 0.000 2.888 38 R HA 0.818 5.158 4.340 0.000 0.000 0.266 38 R C -1.235 175.111 176.300 0.076 0.000 1.020 38 R CA -0.929 55.143 56.100 -0.046 0.000 0.963 38 R CB 2.350 32.242 30.300 -0.681 0.000 1.197 38 R HN 0.652 nan 8.270 nan 0.000 0.481 39 Q N 1.435 121.236 119.800 0.001 0.000 2.309 39 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 39 Q C -1.536 174.476 176.000 0.020 0.000 0.938 39 Q CA -0.518 55.333 55.803 0.081 0.000 0.789 39 Q CB 2.213 31.083 28.738 0.220 0.000 1.313 39 Q HN 0.859 nan 8.270 nan 0.000 0.438 40 A N 4.910 127.741 122.820 0.018 0.000 2.462 40 A HA 0.447 4.767 4.320 0.000 0.000 0.243 40 A C -2.235 175.375 177.584 0.044 0.000 1.076 40 A CA -0.931 51.121 52.037 0.025 0.000 0.773 40 A CB -0.239 18.777 19.000 0.027 0.000 1.010 40 A HN 0.575 nan 8.150 nan 0.000 0.493 41 P HA 0.055 nan 4.420 nan 0.000 0.257 41 P C 1.092 178.424 177.300 0.053 0.000 1.153 41 P CA 2.256 65.390 63.100 0.056 0.000 0.762 41 P CB 0.156 31.890 31.700 0.058 0.000 0.743 42 G N 1.569 110.403 108.800 0.057 0.000 2.189 42 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 42 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 42 G C 0.435 175.363 174.900 0.046 0.000 0.975 42 G CA 0.324 45.455 45.100 0.051 0.000 0.644 42 G HN 0.494 nan 8.290 nan 0.000 0.537 43 K N -0.038 120.391 120.400 0.049 0.000 2.400 43 K HA 0.714 5.034 4.320 0.000 0.000 0.249 43 K C 1.080 177.713 176.600 0.055 0.000 1.069 43 K CA 0.014 56.330 56.287 0.047 0.000 0.965 43 K CB 0.220 32.746 32.500 0.045 0.000 1.365 43 K HN 0.301 nan 8.250 nan 0.000 0.539 44 G N 0.063 108.899 108.800 0.059 0.000 2.537 44 G HA2 0.480 4.440 3.960 0.000 0.000 0.297 44 G HA3 0.480 4.440 3.960 0.000 0.000 0.297 44 G C -0.420 174.540 174.900 0.099 0.000 1.310 44 G CA -0.733 44.407 45.100 0.068 0.000 1.027 44 G HN 0.262 nan 8.290 nan 0.000 0.505 45 L N 0.002 121.296 121.223 0.118 0.000 2.349 45 L HA 0.386 4.727 4.340 0.000 0.000 0.275 45 L C 0.312 177.310 176.870 0.213 0.000 1.115 45 L CA -0.058 54.895 54.840 0.189 0.000 0.820 45 L CB 1.170 43.359 42.059 0.217 0.000 1.135 45 L HN 0.525 nan 8.230 nan 0.000 0.445 46 E N 2.721 123.067 120.200 0.244 0.000 2.255 46 E HA 0.109 4.459 4.350 0.000 0.000 0.256 46 E C -1.355 175.449 176.600 0.340 0.000 0.887 46 E CA -0.815 55.738 56.400 0.254 0.000 0.782 46 E CB 1.163 30.960 29.700 0.163 0.000 1.214 46 E HN 0.471 nan 8.360 nan 0.000 0.417 47 W N 5.396 126.833 121.300 0.229 0.000 2.257 47 W HA 0.055 4.715 4.660 0.000 0.000 0.337 47 W C -0.245 176.424 176.519 0.249 0.000 1.321 47 W CA 0.272 57.774 57.345 0.262 0.000 1.267 47 W CB 0.799 30.415 29.460 0.259 0.000 1.187 47 W HN 0.393 nan 8.180 nan 0.000 0.565 48 V N 3.470 122.995 119.914 -0.647 0.000 2.854 48 V HA 0.202 4.322 4.120 0.000 0.000 0.236 48 V C 0.347 175.815 176.094 -1.042 0.000 1.157 48 V CA 0.949 62.935 62.300 -0.523 0.000 1.187 48 V CB 0.235 32.072 31.823 0.023 0.000 0.949 48 V HN 0.570 nan 8.190 nan 0.000 0.488 49 S N -0.953 114.118 115.700 -1.048 0.000 2.567 49 S HA 0.621 5.091 4.470 0.000 0.000 0.270 49 S C -1.991 172.610 174.600 0.003 0.000 1.152 49 S CA -0.550 57.280 58.200 -0.616 0.000 0.835 49 S CB 1.794 64.857 63.200 -0.229 0.000 1.115 49 S HN 0.476 nan 8.310 nan 0.000 0.459 50 Y N 0.087 120.453 120.300 0.111 0.000 2.576 50 Y HA 0.858 5.408 4.550 0.000 0.000 0.346 50 Y C -0.826 175.101 175.900 0.045 0.000 1.018 50 Y CA -0.768 57.439 58.100 0.179 0.000 1.050 50 Y CB 1.572 40.247 38.460 0.357 0.000 1.280 50 Y HN 0.562 nan 8.280 nan 0.000 0.474 51 T N 1.195 115.808 114.554 0.099 0.000 2.881 51 T HA 0.483 4.833 4.350 0.000 0.000 0.290 51 T C -0.459 174.367 174.700 0.210 0.000 1.000 51 T CA -0.875 61.232 62.100 0.011 0.000 0.978 51 T CB 1.087 69.963 68.868 0.014 0.000 0.997 51 T HN 0.913 nan 8.240 nan 0.000 0.443 52 S N 2.025 117.869 115.700 0.239 0.000 2.587 52 S HA 0.111 4.581 4.470 0.000 0.000 0.260 52 S C 1.899 176.517 174.600 0.031 0.000 1.353 52 S CA -0.124 58.169 58.200 0.156 0.000 0.995 52 S CB 0.299 63.576 63.200 0.128 0.000 0.912 52 S HN 0.981 nan 8.310 nan 0.000 0.568 53 S N 0.975 116.663 115.700 -0.021 0.000 2.389 53 S HA -0.251 4.219 4.470 0.000 0.000 0.231 53 S C 1.910 176.475 174.600 -0.059 0.000 1.052 53 S CA 1.642 59.800 58.200 -0.070 0.000 1.053 53 S CB -1.451 61.695 63.200 -0.091 0.000 0.886 53 S HN 1.215 nan 8.310 nan 0.000 0.456 54 S N 0.610 116.294 115.700 -0.027 0.000 2.528 54 S HA 0.383 4.853 4.470 0.000 0.000 0.219 54 S C 1.692 176.299 174.600 0.011 0.000 0.985 54 S CA 0.852 59.047 58.200 -0.008 0.000 0.914 54 S CB -0.677 62.520 63.200 -0.005 0.000 0.776 54 S HN 1.696 nan 8.310 nan 0.000 0.526 55 G N 1.070 109.878 108.800 0.015 0.000 2.179 55 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 55 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 55 G C 1.072 175.988 174.900 0.027 0.000 0.977 55 G CA 0.959 46.076 45.100 0.028 0.000 0.641 55 G HN 1.381 nan 8.290 nan 0.000 0.533 56 S N -1.311 114.405 115.700 0.027 0.000 2.461 56 S HA 0.478 4.948 4.470 0.000 0.000 0.228 56 S C 0.838 175.456 174.600 0.030 0.000 1.005 56 S CA 0.728 58.944 58.200 0.027 0.000 0.942 56 S CB 0.292 63.506 63.200 0.024 0.000 0.776 56 S HN 0.387 nan 8.310 nan 0.000 0.514 57 L N 1.047 122.294 121.223 0.039 0.000 2.330 57 L HA 0.769 5.110 4.340 0.000 0.000 0.271 57 L C -0.046 176.761 176.870 -0.106 0.000 1.013 57 L CA 0.076 54.947 54.840 0.052 0.000 0.816 57 L CB 1.492 43.663 42.059 0.187 0.000 1.287 57 L HN 0.127 nan 8.230 nan 0.000 0.435 58 T N 0.764 115.124 114.554 -0.323 0.000 3.225 58 T HA 0.709 5.059 4.350 0.000 0.000 0.356 58 T C -0.885 173.404 174.700 -0.686 0.000 1.460 58 T CA -0.538 61.192 62.100 -0.618 0.000 1.126 58 T CB 1.705 70.434 68.868 -0.233 0.000 1.321 58 T HN 0.900 nan 8.240 nan 0.000 0.478 59 G N 1.919 110.123 108.800 -0.994 0.000 2.733 59 G HA2 0.707 4.668 3.960 0.000 0.000 0.297 59 G HA3 0.707 4.668 3.960 0.000 0.000 0.297 59 G C -2.409 172.251 174.900 -0.400 0.000 1.422 59 G CA -0.464 44.440 45.100 -0.326 0.000 0.942 59 G HN 0.535 nan 8.290 nan 0.000 0.510 60 Y N -0.211 120.222 120.300 0.223 0.000 2.581 60 Y HA 0.696 5.246 4.550 0.000 0.000 0.345 60 Y C 0.546 176.529 175.900 0.138 0.000 1.036 60 Y CA -0.755 57.351 58.100 0.009 0.000 1.042 60 Y CB 2.310 40.768 38.460 -0.003 0.000 1.289 60 Y HN 0.834 nan 8.280 nan 0.000 0.471 61 A N 0.825 123.724 122.820 0.131 0.000 2.371 61 A HA 0.237 4.557 4.320 0.000 0.000 0.257 61 A C 0.630 178.309 177.584 0.160 0.000 1.089 61 A CA -0.346 51.842 52.037 0.251 0.000 0.794 61 A CB 0.151 19.241 19.000 0.151 0.000 1.029 61 A HN 0.889 nan 8.150 nan 0.000 0.488 62 D N 1.216 121.712 120.400 0.159 0.000 2.172 62 D HA -0.178 4.463 4.640 0.000 0.000 0.196 62 D C 2.215 178.517 176.300 0.003 0.000 0.999 62 D CA 2.189 56.236 54.000 0.078 0.000 0.856 62 D CB -0.199 40.646 40.800 0.075 0.000 0.934 62 D HN 0.675 nan 8.370 nan 0.000 0.453 63 S N -0.395 115.301 115.700 -0.007 0.000 2.507 63 S HA -0.083 4.387 4.470 0.000 0.000 0.235 63 S C 1.820 176.293 174.600 -0.212 0.000 0.988 63 S CA 1.051 59.205 58.200 -0.077 0.000 0.944 63 S CB -0.062 63.111 63.200 -0.045 0.000 0.762 63 S HN 0.279 nan 8.310 nan 0.000 0.526 64 V N -3.512 116.252 119.914 -0.251 0.000 3.485 64 V HA 0.427 4.547 4.120 0.000 0.000 0.280 64 V C 0.336 176.196 176.094 -0.389 0.000 1.495 64 V CA -0.570 61.415 62.300 -0.525 0.000 1.018 64 V CB -0.540 30.811 31.823 -0.787 0.000 0.818 64 V HN 0.198 nan 8.190 nan 0.000 0.436 65 K N 1.605 121.874 120.400 -0.218 0.000 2.473 65 K HA 0.272 4.592 4.320 0.000 0.000 0.277 65 K C 1.355 177.788 176.600 -0.279 0.000 1.052 65 K CA 1.510 57.643 56.287 -0.257 0.000 1.114 65 K CB -0.020 32.440 32.500 -0.067 0.000 0.869 65 K HN 0.954 nan 8.250 nan 0.000 0.481 66 G N 3.771 112.351 108.800 -0.366 0.000 2.234 66 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 66 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 66 G C 0.901 175.704 174.900 -0.160 0.000 0.997 66 G CA 0.296 45.264 45.100 -0.219 0.000 0.623 66 G HN 0.691 nan 8.290 nan 0.000 0.514 67 R N -1.237 119.164 120.500 -0.164 0.000 2.287 67 R HA 0.388 4.728 4.340 0.000 0.000 0.197 67 R C 0.093 176.521 176.300 0.214 0.000 0.900 67 R CA 0.207 56.290 56.100 -0.029 0.000 1.052 67 R CB 0.395 30.631 30.300 -0.106 0.000 1.117 67 R HN 0.251 nan 8.270 nan 0.000 0.568 68 F N 0.726 120.553 119.950 -0.205 0.000 2.458 68 F HA 0.413 4.941 4.527 0.001 0.000 0.330 68 F C 0.163 175.851 175.800 -0.188 0.000 1.082 68 F CA -1.142 56.761 58.000 -0.161 0.000 0.995 68 F CB 2.028 40.973 39.000 -0.091 0.000 1.170 68 F HN -0.312 nan 8.300 nan 0.000 0.478 69 T N 4.162 118.793 114.554 0.128 0.000 2.881 69 T HA 0.475 4.825 4.350 0.000 0.000 0.291 69 T C -0.334 174.511 174.700 0.242 0.000 0.990 69 T CA -0.392 61.821 62.100 0.188 0.000 0.976 69 T CB 1.578 70.492 68.868 0.076 0.000 0.970 69 T HN 0.463 nan 8.240 nan 0.000 0.438 70 I N 3.291 124.087 120.570 0.377 0.000 2.612 70 I HA 0.670 4.841 4.170 0.000 0.000 0.295 70 I C 0.084 176.333 176.117 0.220 0.000 1.011 70 I CA 0.328 61.786 61.300 0.262 0.000 1.326 70 I CB 0.813 38.913 38.000 0.167 0.000 1.427 70 I HN 0.872 nan 8.210 nan 0.000 0.537 71 S N 5.583 121.440 115.700 0.262 0.000 2.615 71 S HA 0.680 5.151 4.470 0.000 0.000 0.268 71 S C -1.181 173.614 174.600 0.326 0.000 1.146 71 S CA -1.158 57.187 58.200 0.240 0.000 0.818 71 S CB 1.746 65.071 63.200 0.208 0.000 1.111 71 S HN 0.867 nan 8.310 nan 0.000 0.465 72 R N -0.186 120.489 120.500 0.292 0.000 2.740 72 R HA 0.789 5.129 4.340 0.000 0.000 0.273 72 R C -2.165 174.330 176.300 0.325 0.000 0.998 72 R CA -0.761 55.526 56.100 0.312 0.000 0.900 72 R CB 1.332 31.778 30.300 0.244 0.000 1.223 72 R HN 0.532 nan 8.270 nan 0.000 0.466 73 D N 0.983 121.581 120.400 0.330 0.000 2.454 73 D HA 0.233 4.873 4.640 0.000 0.000 0.247 73 D C -0.433 175.999 176.300 0.220 0.000 1.129 73 D CA -0.565 53.590 54.000 0.258 0.000 0.877 73 D CB 1.063 42.034 40.800 0.286 0.000 1.082 73 D HN 0.550 nan 8.370 nan 0.000 0.537 74 N N 1.357 120.196 118.700 0.232 0.000 2.512 74 N HA -0.072 4.668 4.740 0.000 0.000 0.183 74 N C 1.338 176.920 175.510 0.121 0.000 1.073 74 N CA 0.279 53.480 53.050 0.251 0.000 0.911 74 N CB 0.351 38.956 38.487 0.197 0.000 0.964 74 N HN 0.252 nan 8.380 nan 0.000 0.447 75 S N 0.992 116.736 115.700 0.072 0.000 2.336 75 S HA -0.005 4.465 4.470 0.000 0.000 0.214 75 S C 1.014 175.603 174.600 -0.019 0.000 1.032 75 S CA 0.920 59.136 58.200 0.026 0.000 1.001 75 S CB 0.120 63.338 63.200 0.030 0.000 0.953 75 S HN 0.310 nan 8.310 nan 0.000 0.430 76 K N 1.470 121.854 120.400 -0.027 0.000 2.400 76 K HA 0.150 4.471 4.320 0.000 0.000 0.253 76 K C -0.208 176.253 176.600 -0.230 0.000 1.076 76 K CA 0.019 56.250 56.287 -0.093 0.000 0.887 76 K CB 0.092 32.563 32.500 -0.049 0.000 1.168 76 K HN 0.036 nan 8.250 nan 0.000 0.505 77 N N 0.617 119.068 118.700 -0.415 0.000 2.757 77 N HA 0.190 4.931 4.740 0.000 0.000 0.296 77 N C -1.611 173.186 175.510 -1.188 0.000 1.874 77 N CA -0.025 52.472 53.050 -0.922 0.000 0.885 77 N CB 1.153 39.191 38.487 -0.748 0.000 1.242 77 N HN 0.371 nan 8.380 nan 0.000 0.488 78 T N 0.328 114.370 114.554 -0.854 0.000 2.893 78 T HA 0.459 4.809 4.350 0.000 0.000 0.293 78 T C -0.674 173.774 174.700 -0.419 0.000 1.027 78 T CA -0.468 61.270 62.100 -0.605 0.000 0.988 78 T CB 2.271 70.811 68.868 -0.546 0.000 1.043 78 T HN 0.065 nan 8.240 nan 0.000 0.461 79 L N 2.732 123.763 121.223 -0.319 0.000 2.334 79 L HA 0.768 5.108 4.340 0.000 0.000 0.272 79 L C -1.752 174.954 176.870 -0.272 0.000 1.020 79 L CA -0.509 54.276 54.840 -0.092 0.000 0.812 79 L CB 0.969 43.039 42.059 0.019 0.000 1.264 79 L HN 0.682 nan 8.230 nan 0.000 0.439 80 Y N 3.615 124.121 120.300 0.344 0.000 2.576 80 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 80 Y C -1.063 175.011 175.900 0.290 0.000 1.018 80 Y CA -0.894 57.376 58.100 0.284 0.000 1.050 80 Y CB 2.033 40.566 38.460 0.120 0.000 1.280 80 Y HN 0.491 nan 8.280 nan 0.000 0.474 81 L N 2.598 123.875 121.223 0.090 0.000 2.457 81 L HA 0.444 4.785 4.340 0.000 0.000 0.266 81 L C -1.184 175.473 176.870 -0.355 0.000 0.979 81 L CA -0.605 54.043 54.840 -0.321 0.000 0.857 81 L CB 1.428 42.778 42.059 -1.181 0.000 1.213 81 L HN 0.623 nan 8.230 nan 0.000 0.418 82 Q N 4.661 124.336 119.800 -0.209 0.000 2.295 82 Q HA 0.549 4.889 4.340 0.000 0.000 0.259 82 Q C -1.276 174.517 176.000 -0.344 0.000 0.976 82 Q CA 0.581 56.249 55.803 -0.225 0.000 0.923 82 Q CB 0.959 29.631 28.738 -0.109 0.000 1.185 82 Q HN 0.667 nan 8.270 nan 0.000 0.410 83 M N 4.201 123.524 119.600 -0.462 0.000 2.078 83 M HA 0.420 4.900 4.480 0.000 0.000 0.320 83 M C -0.776 175.415 176.300 -0.182 0.000 0.969 83 M CA -0.102 54.827 55.300 -0.619 0.000 0.929 83 M CB 1.381 33.322 32.600 -1.097 0.000 1.504 83 M HN 0.594 nan 8.290 nan 0.000 0.419 84 N N -0.054 118.673 118.700 0.045 0.000 2.471 84 N HA 0.487 5.228 4.740 0.000 0.000 0.288 84 N C -0.324 175.241 175.510 0.092 0.000 1.220 84 N CA -0.916 52.158 53.050 0.040 0.000 0.893 84 N CB 1.479 39.971 38.487 0.009 0.000 1.256 84 N HN 0.598 nan 8.380 nan 0.000 0.534 85 S N -0.028 115.694 115.700 0.035 0.000 3.549 85 S HA -0.164 4.306 4.470 0.000 0.000 0.366 85 S C 0.119 174.748 174.600 0.047 0.000 1.012 85 S CA 0.139 58.354 58.200 0.025 0.000 1.141 85 S CB -1.639 61.565 63.200 0.006 0.000 0.910 85 S HN 0.361 nan 8.310 nan 0.000 0.471 86 L N 0.796 122.058 121.223 0.065 0.000 2.506 86 L HA 0.164 4.504 4.340 0.000 0.000 0.281 86 L C 1.202 178.099 176.870 0.045 0.000 1.228 86 L CA 0.661 55.554 54.840 0.089 0.000 0.850 86 L CB 0.224 42.320 42.059 0.061 0.000 1.110 86 L HN 0.322 nan 8.230 nan 0.000 0.496 87 R N 1.140 121.672 120.500 0.053 0.000 2.854 87 R HA 0.442 4.782 4.340 0.000 0.000 0.271 87 R C 0.676 176.994 176.300 0.030 0.000 0.994 87 R CA -0.381 55.732 56.100 0.022 0.000 0.945 87 R CB 1.608 31.912 30.300 0.006 0.000 1.194 87 R HN 0.734 nan 8.270 nan 0.000 0.476 88 A N 1.505 124.329 122.820 0.007 0.000 1.958 88 A HA -0.247 4.073 4.320 0.000 0.000 0.221 88 A C 1.533 179.131 177.584 0.024 0.000 1.178 88 A CA 1.893 53.932 52.037 0.004 0.000 0.642 88 A CB -0.365 18.622 19.000 -0.021 0.000 0.816 88 A HN 0.787 nan 8.150 nan 0.000 0.453 89 E N 0.360 120.573 120.200 0.022 0.000 2.267 89 E HA -0.135 4.215 4.350 0.000 0.000 0.197 89 E C 1.173 177.811 176.600 0.064 0.000 0.998 89 E CA 1.186 57.603 56.400 0.028 0.000 0.830 89 E CB -0.175 29.531 29.700 0.010 0.000 0.751 89 E HN 0.582 nan 8.360 nan 0.000 0.491 90 D N -0.088 120.375 120.400 0.105 0.000 2.347 90 D HA -0.057 4.583 4.640 0.000 0.000 0.213 90 D C 0.450 176.905 176.300 0.258 0.000 0.985 90 D CA 0.557 54.688 54.000 0.219 0.000 0.879 90 D CB -0.171 40.806 40.800 0.294 0.000 0.919 90 D HN 0.153 nan 8.370 nan 0.000 0.526 91 T N -0.120 114.526 114.554 0.153 0.000 2.853 91 T HA 0.438 4.788 4.350 0.000 0.000 0.298 91 T C -0.169 174.602 174.700 0.117 0.000 0.978 91 T CA -0.203 61.985 62.100 0.147 0.000 1.152 91 T CB 0.703 69.621 68.868 0.084 0.000 0.914 91 T HN 0.105 nan 8.240 nan 0.000 0.539 92 A N 3.823 126.730 122.820 0.145 0.000 2.490 92 A HA 0.579 4.900 4.320 0.000 0.000 0.292 92 A C -0.970 176.628 177.584 0.023 0.000 1.047 92 A CA -0.794 51.242 52.037 -0.001 0.000 0.632 92 A CB 0.867 19.738 19.000 -0.216 0.000 1.323 92 A HN 0.817 nan 8.150 nan 0.000 0.448 93 V N 1.075 120.944 119.914 -0.074 0.000 2.432 93 V HA 0.443 4.563 4.120 0.000 0.000 0.275 93 V C -1.167 174.774 176.094 -0.254 0.000 1.043 93 V CA 0.132 62.369 62.300 -0.105 0.000 0.925 93 V CB 0.639 32.363 31.823 -0.164 0.000 0.985 93 V HN 0.636 nan 8.190 nan 0.000 0.466 94 Y N 4.637 124.836 120.300 -0.167 0.000 2.331 94 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 94 Y C -0.403 175.533 175.900 0.060 0.000 0.992 94 Y CA -0.576 57.529 58.100 0.008 0.000 1.121 94 Y CB 1.362 39.828 38.460 0.010 0.000 1.184 94 Y HN 0.519 nan 8.280 nan 0.000 0.469 95 Y N 1.931 122.543 120.300 0.519 0.000 2.393 95 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 95 Y C 0.143 176.118 175.900 0.125 0.000 0.988 95 Y CA -1.491 56.829 58.100 0.367 0.000 1.078 95 Y CB 1.253 39.972 38.460 0.431 0.000 1.203 95 Y HN 0.731 nan 8.280 nan 0.000 0.453 96 c N 1.481 120.038 118.600 -0.072 0.000 2.401 96 c HA 0.980 5.550 4.570 0.000 0.000 0.365 96 c C 0.083 173.915 174.090 -0.429 0.000 1.250 96 c CA -0.552 55.403 56.329 -0.624 0.000 2.131 96 c CB -0.385 41.523 42.510 -1.003 0.000 2.445 96 c HN 0.985 nan 8.230 nan 0.000 0.550 97 A N 4.152 126.576 122.820 -0.661 0.000 2.449 97 A HA 0.789 5.109 4.320 0.000 0.000 0.302 97 A C -0.530 176.648 177.584 -0.676 0.000 1.048 97 A CA -0.632 50.896 52.037 -0.847 0.000 0.708 97 A CB 1.127 19.150 19.000 -1.628 0.000 1.274 97 A HN 1.003 nan 8.150 nan 0.000 0.410 98 R N 1.656 121.857 120.500 -0.498 0.000 2.254 98 R HA 0.273 4.614 4.340 0.000 0.000 0.318 98 R C -0.510 175.656 176.300 -0.223 0.000 1.031 98 R CA -0.128 55.754 56.100 -0.364 0.000 0.905 98 R CB 0.792 30.806 30.300 -0.477 0.000 1.050 98 R HN 0.893 nan 8.270 nan 0.000 0.456 99 E N 3.743 123.898 120.200 -0.075 0.000 2.313 99 E HA 0.127 4.477 4.350 0.000 0.000 0.276 99 E C -0.781 175.881 176.600 0.104 0.000 1.031 99 E CA -0.325 56.150 56.400 0.125 0.000 0.857 99 E CB 0.868 30.712 29.700 0.239 0.000 1.040 99 E HN 0.494 nan 8.360 nan 0.000 0.408 100 R N 3.703 124.138 120.500 -0.109 0.000 2.771 100 R HA 0.443 4.784 4.340 0.000 0.000 0.274 100 R C -1.866 174.257 176.300 -0.296 0.000 0.987 100 R CA -0.715 55.311 56.100 -0.123 0.000 0.908 100 R CB 0.993 31.152 30.300 -0.234 0.000 1.213 100 R HN 0.472 nan 8.270 nan 0.000 0.468 101 W N 1.917 123.072 121.300 -0.241 0.000 2.785 101 W HA 0.369 5.029 4.660 0.000 0.000 0.333 101 W C 0.325 176.954 176.519 0.183 0.000 1.062 101 W CA -0.416 56.906 57.345 -0.039 0.000 1.233 101 W CB 1.511 30.949 29.460 -0.036 0.000 1.413 101 W HN 0.766 nan 8.180 nan 0.000 0.489 102 H N 0.642 119.954 119.070 0.402 0.000 2.923 102 H HA 0.164 4.720 4.556 0.000 0.000 0.290 102 H C 1.490 176.945 175.328 0.213 0.000 1.365 102 H CA 1.812 58.026 56.048 0.276 0.000 1.982 102 H CB -0.152 29.745 29.762 0.224 0.000 1.551 102 H HN 0.104 nan 8.280 nan 0.000 0.591 103 V N 0.790 120.713 119.914 0.015 0.000 2.323 103 V HA 0.026 4.146 4.120 0.000 0.000 0.244 103 V C 1.001 177.153 176.094 0.097 0.000 1.041 103 V CA 1.436 63.742 62.300 0.010 0.000 1.025 103 V CB -0.350 31.458 31.823 -0.025 0.000 0.656 103 V HN 0.323 nan 8.190 nan 0.000 0.451 104 R N -0.938 119.535 120.500 -0.044 0.000 2.905 104 R HA 0.539 4.879 4.340 0.000 0.000 0.260 104 R C -0.045 175.769 176.300 -0.810 0.000 1.086 104 R CA -0.125 55.664 56.100 -0.518 0.000 0.978 104 R CB 0.832 30.866 30.300 -0.443 0.000 1.215 104 R HN 0.287 nan 8.270 nan 0.000 0.480 105 G N 0.413 108.192 108.800 -1.701 0.000 2.483 105 G HA2 0.418 4.378 3.960 0.000 0.000 0.248 105 G HA3 0.418 4.378 3.960 0.000 0.000 0.248 105 G C -0.923 173.688 174.900 -0.482 0.000 1.248 105 G CA 0.048 44.326 45.100 -1.370 0.000 0.838 105 G HN 0.526 nan 8.290 nan 0.000 0.566 106 Y N -1.208 118.875 120.300 -0.361 0.000 2.638 106 Y HA 0.675 5.225 4.550 0.000 0.000 0.335 106 Y C -1.564 174.333 175.900 -0.004 0.000 1.155 106 Y CA -2.238 55.690 58.100 -0.286 0.000 1.046 106 Y CB 1.289 39.639 38.460 -0.184 0.000 1.303 106 Y HN 0.297 nan 8.280 nan 0.000 0.460 107 F N 2.780 122.770 119.950 0.066 0.000 2.350 107 F HA 0.263 4.790 4.527 0.001 0.000 0.365 107 F C 0.552 176.412 175.800 0.100 0.000 1.122 107 F CA -1.851 56.102 58.000 -0.079 0.000 1.139 107 F CB 0.931 39.796 39.000 -0.224 0.000 1.220 107 F HN 0.719 nan 8.300 nan 0.000 0.499 108 D N 0.515 120.997 120.400 0.136 0.000 2.367 108 D HA 0.000 4.640 4.640 0.000 0.000 0.207 108 D C -0.121 176.001 176.300 -0.297 0.000 1.034 108 D CA 0.509 54.530 54.000 0.035 0.000 0.861 108 D CB -0.180 40.643 40.800 0.039 0.000 0.943 108 D HN 0.505 nan 8.370 nan 0.000 0.515 109 H N -1.681 117.418 119.070 0.048 0.000 2.856 109 H HA 0.457 5.013 4.556 0.001 0.000 0.355 109 H C -1.474 173.848 175.328 -0.010 0.000 1.079 109 H CA -0.775 55.308 56.048 0.058 0.000 1.240 109 H CB 1.192 30.884 29.762 -0.115 0.000 1.701 109 H HN -0.101 nan 8.280 nan 0.000 0.527 110 W N 1.516 122.856 121.300 0.066 0.000 2.819 110 W HA 0.576 5.236 4.660 -0.000 0.000 0.337 110 W C 0.574 177.141 176.519 0.080 0.000 1.077 110 W CA -0.867 56.491 57.345 0.022 0.000 1.226 110 W CB 1.501 30.925 29.460 -0.060 0.000 1.419 110 W HN 0.745 nan 8.180 nan 0.000 0.502 111 G N 0.754 109.749 108.800 0.325 0.000 2.653 111 G HA2 0.187 4.147 3.960 0.000 0.000 0.265 111 G HA3 0.187 4.147 3.960 0.000 0.000 0.265 111 G C 0.105 175.252 174.900 0.411 0.000 1.237 111 G CA -0.253 45.019 45.100 0.287 0.000 0.946 111 G HN 0.483 nan 8.290 nan 0.000 0.522 112 Q N -0.763 119.216 119.800 0.299 0.000 2.403 112 Q HA 0.349 4.689 4.340 0.000 0.000 0.203 112 Q C 1.156 177.321 176.000 0.275 0.000 0.932 112 Q CA 0.976 56.964 55.803 0.310 0.000 0.945 112 Q CB -0.125 28.723 28.738 0.184 0.000 1.045 112 Q HN 1.274 nan 8.270 nan 0.000 0.511 113 G N -0.319 108.601 108.800 0.200 0.000 2.787 113 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 113 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 113 G C -0.459 174.447 174.900 0.010 0.000 1.437 113 G CA -0.327 44.744 45.100 -0.049 0.000 0.872 113 G HN 0.278 nan 8.290 nan 0.000 0.566 114 T N -0.374 114.200 114.554 0.033 0.000 2.887 114 T HA 0.690 5.040 4.350 0.000 0.000 0.288 114 T C 0.293 175.029 174.700 0.060 0.000 1.021 114 T CA -0.894 61.235 62.100 0.049 0.000 1.000 114 T CB 2.312 71.215 68.868 0.057 0.000 1.034 114 T HN 0.879 nan 8.240 nan 0.000 0.467 115 L N 2.825 124.080 121.223 0.053 0.000 2.319 115 L HA 0.522 4.862 4.340 0.000 0.000 0.280 115 L C -0.951 175.965 176.870 0.078 0.000 1.099 115 L CA -0.594 54.290 54.840 0.073 0.000 0.828 115 L CB 0.920 43.014 42.059 0.059 0.000 1.150 115 L HN 0.542 nan 8.230 nan 0.000 0.442 116 V N 3.416 123.411 119.914 0.134 0.000 2.409 116 V HA 0.349 4.470 4.120 0.000 0.000 0.291 116 V C 0.165 176.321 176.094 0.103 0.000 1.020 116 V CA -0.518 61.828 62.300 0.076 0.000 0.848 116 V CB 1.845 33.675 31.823 0.013 0.000 0.990 116 V HN 0.825 nan 8.190 nan 0.000 0.430 117 T N 3.815 118.407 114.554 0.064 0.000 2.812 117 T HA 0.711 5.061 4.350 0.000 0.000 0.282 117 T C -0.973 173.753 174.700 0.044 0.000 0.990 117 T CA -0.499 61.642 62.100 0.068 0.000 0.960 117 T CB 1.530 70.445 68.868 0.078 0.000 0.948 117 T HN 0.314 nan 8.240 nan 0.000 0.438 118 V N 4.260 124.196 119.914 0.037 0.000 2.378 118 V HA 0.781 4.902 4.120 0.000 0.000 0.288 118 V C 0.043 176.129 176.094 -0.013 0.000 1.016 118 V CA -0.621 61.687 62.300 0.014 0.000 0.840 118 V CB 1.088 32.926 31.823 0.025 0.000 0.994 118 V HN 1.057 nan 8.190 nan 0.000 0.431 119 S N 2.655 118.332 115.700 -0.038 0.000 2.533 119 S HA 0.440 4.910 4.470 0.000 0.000 0.271 119 S C 0.471 175.000 174.600 -0.119 0.000 1.143 119 S CA 0.143 58.286 58.200 -0.095 0.000 0.891 119 S CB 2.175 65.300 63.200 -0.124 0.000 1.105 119 S HN 0.939 nan 8.310 nan 0.000 0.468 120 S N 2.508 118.120 115.700 -0.146 0.000 2.557 120 S HA 0.491 4.961 4.470 0.000 0.000 0.223 120 S C 0.754 175.227 174.600 -0.211 0.000 0.969 120 S CA 0.149 58.267 58.200 -0.136 0.000 0.927 120 S CB 0.007 63.151 63.200 -0.094 0.000 0.806 120 S HN 1.143 nan 8.310 nan 0.000 0.489 121 A N 2.257 124.854 122.820 -0.373 0.000 2.511 121 A HA 0.577 4.898 4.320 0.000 0.000 0.242 121 A C 0.638 177.850 177.584 -0.619 0.000 1.069 121 A CA 0.095 51.767 52.037 -0.609 0.000 0.763 121 A CB 0.041 18.387 19.000 -1.090 0.000 1.001 121 A HN 0.891 nan 8.150 nan 0.000 0.498 122 S N 0.932 116.449 115.700 -0.305 0.000 2.704 122 S HA 0.671 5.141 4.470 0.000 0.000 0.296 122 S C -0.143 174.622 174.600 0.275 0.000 1.138 122 S CA -0.441 57.773 58.200 0.023 0.000 0.875 122 S CB 0.664 63.886 63.200 0.037 0.000 1.151 122 S HN 0.798 nan 8.310 nan 0.000 0.500 123 T N 2.020 116.795 114.554 0.369 0.000 2.800 123 T HA 0.174 4.524 4.350 0.000 0.000 0.283 123 T C -0.155 174.714 174.700 0.282 0.000 0.999 123 T CA 0.567 62.894 62.100 0.379 0.000 1.176 123 T CB -0.542 68.468 68.868 0.238 0.000 0.973 123 T HN 0.633 nan 8.240 nan 0.000 0.519 124 K N 1.904 122.498 120.400 0.323 0.000 2.513 124 K HA 0.532 4.852 4.320 0.000 0.000 0.251 124 K C 0.033 176.713 176.600 0.134 0.000 0.939 124 K CA -0.744 55.660 56.287 0.194 0.000 0.793 124 K CB 1.720 34.303 32.500 0.138 0.000 1.241 124 K HN 0.709 nan 8.250 nan 0.000 0.431 125 G N 3.808 112.663 108.800 0.093 0.000 2.444 125 G HA2 0.341 4.302 3.960 0.000 0.000 0.268 125 G HA3 0.341 4.302 3.960 0.000 0.000 0.268 125 G C -2.398 172.469 174.900 -0.055 0.000 1.203 125 G CA -1.053 44.044 45.100 -0.004 0.000 0.835 125 G HN 0.419 nan 8.290 nan 0.000 0.543 126 P HA 0.184 nan 4.420 nan 0.000 0.274 126 P C -0.257 176.984 177.300 -0.097 0.000 1.231 126 P CA -0.298 62.776 63.100 -0.043 0.000 0.790 126 P CB 1.202 32.862 31.700 -0.067 0.000 0.951 127 S N 0.426 116.051 115.700 -0.126 0.000 2.525 127 S HA 0.375 4.846 4.470 0.000 0.000 0.278 127 S C 0.001 174.294 174.600 -0.512 0.000 1.234 127 S CA -0.596 57.400 58.200 -0.340 0.000 1.058 127 S CB 0.724 63.709 63.200 -0.358 0.000 0.983 127 S HN 0.225 nan 8.310 nan 0.000 0.495 128 V N 4.255 123.791 119.914 -0.631 0.000 2.409 128 V HA 0.542 4.662 4.120 0.000 0.000 0.291 128 V C -1.134 174.620 176.094 -0.567 0.000 1.020 128 V CA -0.532 61.490 62.300 -0.464 0.000 0.848 128 V CB 0.684 32.359 31.823 -0.247 0.000 0.990 128 V HN 0.738 nan 8.190 nan 0.000 0.430 129 F N 5.810 125.771 119.950 0.019 0.000 2.546 129 F HA 0.678 5.205 4.527 0.001 0.000 0.320 129 F C -2.281 173.544 175.800 0.041 0.000 1.076 129 F CA -2.822 55.194 58.000 0.027 0.000 0.928 129 F CB 2.189 41.205 39.000 0.027 0.000 1.189 129 F HN 0.264 nan 8.300 nan 0.000 0.465 130 P HA 0.292 nan 4.420 nan 0.000 0.286 130 P C -1.041 176.359 177.300 0.166 0.000 1.269 130 P CA -0.204 63.007 63.100 0.186 0.000 0.787 130 P CB 1.192 32.986 31.700 0.157 0.000 0.920 131 L N 2.876 124.197 121.223 0.163 0.000 2.282 131 L HA 0.435 4.775 4.340 0.000 0.000 0.287 131 L C 1.016 177.935 176.870 0.082 0.000 1.075 131 L CA -0.779 54.126 54.840 0.108 0.000 0.839 131 L CB 0.549 42.666 42.059 0.097 0.000 1.219 131 L HN 0.367 nan 8.230 nan 0.000 0.434 132 A N 6.208 129.064 122.820 0.059 0.000 2.440 132 A HA 0.478 4.798 4.320 0.000 0.000 0.251 132 A C -2.110 175.481 177.584 0.012 0.000 1.089 132 A CA -1.051 51.012 52.037 0.043 0.000 0.779 132 A CB -0.296 18.727 19.000 0.039 0.000 1.022 132 A HN 0.452 nan 8.150 nan 0.000 0.492 133 P HA 0.171 nan 4.420 nan 0.000 0.275 133 P C -0.500 176.791 177.300 -0.014 0.000 1.276 133 P CA 0.050 63.131 63.100 -0.031 0.000 0.782 133 P CB 0.547 32.211 31.700 -0.060 0.000 0.851 134 S N 1.749 117.439 115.700 -0.015 0.000 2.480 134 S HA 0.425 4.895 4.470 0.000 0.000 0.286 134 S C 0.610 175.203 174.600 -0.013 0.000 1.180 134 S CA -0.691 57.503 58.200 -0.010 0.000 1.075 134 S CB 0.869 64.064 63.200 -0.009 0.000 0.996 134 S HN 0.549 nan 8.310 nan 0.000 0.487 142 T N -1.902 112.641 114.554 -0.018 0.000 2.957 142 T HA 0.834 5.184 4.350 0.000 0.000 0.336 142 T C -0.867 173.808 174.700 -0.041 0.000 1.462 142 T CA 0.444 62.527 62.100 -0.029 0.000 1.073 142 T CB 1.822 70.674 68.868 -0.027 0.000 1.319 142 T HN 1.523 nan 8.240 nan 0.000 0.485 143 A N 1.881 124.662 122.820 -0.066 0.000 2.384 143 A HA 1.024 5.344 4.320 0.000 0.000 0.312 143 A C -0.135 177.379 177.584 -0.117 0.000 1.113 143 A CA -0.597 51.394 52.037 -0.078 0.000 0.779 143 A CB 1.499 20.453 19.000 -0.076 0.000 1.307 143 A HN 1.796 nan 8.150 nan 0.000 0.436 144 A N 0.611 123.370 122.820 -0.102 0.000 2.342 144 A HA 0.798 5.118 4.320 0.000 0.000 0.323 144 A C -0.733 176.776 177.584 -0.125 0.000 1.125 144 A CA -0.402 51.564 52.037 -0.118 0.000 0.785 144 A CB 0.515 19.474 19.000 -0.067 0.000 1.221 144 A HN 2.049 nan 8.150 nan 0.000 0.463 145 L N -0.333 120.784 121.223 -0.177 0.000 2.479 145 L HA 1.077 5.417 4.340 0.000 0.000 0.255 145 L C -0.069 176.743 176.870 -0.096 0.000 1.026 145 L CA 0.029 54.792 54.840 -0.129 0.000 0.842 145 L CB 1.462 43.413 42.059 -0.180 0.000 1.444 145 L HN 1.278 nan 8.230 nan 0.000 0.409 146 G N -1.100 107.771 108.800 0.118 0.000 2.570 146 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 146 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 146 G C -1.926 173.264 174.900 0.483 0.000 1.266 146 G CA -0.352 44.977 45.100 0.382 0.000 0.825 146 G HN 0.825 nan 8.290 nan 0.000 0.483 147 c N -0.546 118.303 118.600 0.414 0.000 2.626 147 c HA 0.719 5.289 4.570 0.000 0.000 0.310 147 c C -0.606 173.581 174.090 0.161 0.000 1.191 147 c CA -0.554 55.896 56.329 0.201 0.000 1.517 147 c CB 0.889 43.407 42.510 0.014 0.000 2.102 147 c HN 0.790 nan 8.230 nan 0.000 0.479 148 L N 5.016 126.331 121.223 0.153 0.000 2.276 148 L HA 0.704 5.044 4.340 0.000 0.000 0.286 148 L C -0.115 176.829 176.870 0.123 0.000 1.024 148 L CA 0.061 54.997 54.840 0.161 0.000 0.826 148 L CB 1.050 43.242 42.059 0.221 0.000 1.211 148 L HN 0.609 nan 8.230 nan 0.000 0.422 149 V N 3.218 123.196 119.914 0.108 0.000 2.348 149 V HA 0.662 4.782 4.120 0.000 0.000 0.270 149 V C -0.334 175.875 176.094 0.192 0.000 1.037 149 V CA -0.488 61.859 62.300 0.079 0.000 0.872 149 V CB 0.989 32.827 31.823 0.025 0.000 1.002 149 V HN 0.896 nan 8.190 nan 0.000 0.464 150 K N 4.065 124.551 120.400 0.144 0.000 2.270 150 K HA 0.526 4.846 4.320 0.000 0.000 0.255 150 K C -0.418 176.267 176.600 0.141 0.000 0.936 150 K CA -0.013 56.375 56.287 0.169 0.000 0.809 150 K CB 1.111 33.752 32.500 0.235 0.000 1.131 150 K HN 0.823 nan 8.250 nan 0.000 0.427 151 D N 2.771 123.220 120.400 0.082 0.000 2.760 151 D HA -0.226 4.414 4.640 0.000 0.000 0.244 151 D C -1.199 175.135 176.300 0.058 0.000 1.123 151 D CA 1.221 55.237 54.000 0.027 0.000 0.719 151 D CB -1.325 39.503 40.800 0.047 0.000 1.045 151 D HN 0.521 nan 8.370 nan 0.000 0.426 152 Y N -1.201 119.127 120.300 0.048 0.000 2.549 152 Y HA 0.812 5.362 4.550 0.000 0.000 0.339 152 Y C -0.799 175.246 175.900 0.242 0.000 1.053 152 Y CA -1.778 56.301 58.100 -0.034 0.000 1.105 152 Y CB 1.554 39.816 38.460 -0.330 0.000 1.258 152 Y HN -0.002 nan 8.280 nan 0.000 0.478 153 F N 3.333 123.426 119.950 0.239 0.000 2.654 153 F HA 0.644 5.172 4.527 0.000 0.000 0.314 153 F C -3.143 172.906 175.800 0.415 0.000 1.116 153 F CA -1.964 56.247 58.000 0.351 0.000 1.017 153 F CB 2.267 41.386 39.000 0.199 0.000 1.285 153 F HN 0.458 nan 8.300 nan 0.000 0.448 154 P HA 0.271 nan 4.420 nan 0.000 0.301 154 P C -1.124 176.157 177.300 -0.032 0.000 1.309 154 P CA -0.318 62.372 63.100 -0.683 0.000 0.782 154 P CB 0.921 32.008 31.700 -1.023 0.000 1.282 155 E N 0.553 120.577 120.200 -0.292 0.000 2.436 155 E HA 0.134 4.485 4.350 0.000 0.000 0.262 155 E C -1.772 174.737 176.600 -0.150 0.000 1.063 155 E CA -0.542 55.697 56.400 -0.268 0.000 0.944 155 E CB -0.459 28.936 29.700 -0.508 0.000 0.950 155 E HN 0.317 nan 8.360 nan 0.000 0.444 156 P HA 0.431 nan 4.420 nan 0.000 0.307 156 P C -1.352 175.878 177.300 -0.117 0.000 1.307 156 P CA -0.634 62.405 63.100 -0.103 0.000 0.814 156 P CB 1.186 32.829 31.700 -0.095 0.000 1.311 157 V N -0.355 119.463 119.914 -0.161 0.000 2.733 157 V HA 0.349 4.470 4.120 0.000 0.000 0.306 157 V C -0.017 175.997 176.094 -0.133 0.000 1.084 157 V CA -0.586 61.588 62.300 -0.210 0.000 0.905 157 V CB 1.797 33.334 31.823 -0.477 0.000 1.010 157 V HN 0.826 nan 8.190 nan 0.000 0.424 158 T N 2.071 116.559 114.554 -0.111 0.000 2.817 158 T HA 0.695 5.046 4.350 0.000 0.000 0.293 158 T C -0.378 174.263 174.700 -0.099 0.000 0.964 158 T CA -0.538 61.513 62.100 -0.081 0.000 1.085 158 T CB 1.251 70.078 68.868 -0.069 0.000 0.921 158 T HN 0.864 nan 8.240 nan 0.000 0.502 159 V N 1.428 121.295 119.914 -0.078 0.000 2.495 159 V HA 0.885 5.005 4.120 0.000 0.000 0.298 159 V C 0.045 176.081 176.094 -0.097 0.000 1.031 159 V CA -0.847 61.374 62.300 -0.133 0.000 0.871 159 V CB 0.975 32.719 31.823 -0.132 0.000 0.988 159 V HN 1.217 nan 8.190 nan 0.000 0.432 160 S N 2.385 117.986 115.700 -0.165 0.000 2.709 160 S HA 0.868 5.338 4.470 0.000 0.000 0.302 160 S C -1.499 172.986 174.600 -0.191 0.000 1.127 160 S CA -0.789 57.380 58.200 -0.052 0.000 0.905 160 S CB 1.773 64.971 63.200 -0.004 0.000 1.151 160 S HN 0.769 nan 8.310 nan 0.000 0.510 161 W N 0.407 121.733 121.300 0.043 0.000 2.702 161 W HA 0.543 5.204 4.660 0.000 0.000 0.331 161 W C -0.129 176.421 176.519 0.052 0.000 1.049 161 W CA -0.259 57.124 57.345 0.063 0.000 1.230 161 W CB 0.708 30.225 29.460 0.095 0.000 1.408 161 W HN 0.966 nan 8.180 nan 0.000 0.492 162 N N 2.257 121.120 118.700 0.272 0.000 2.714 162 N HA -0.256 4.484 4.740 0.000 0.000 0.252 162 N C 0.063 175.624 175.510 0.085 0.000 1.014 162 N CA 1.079 54.219 53.050 0.150 0.000 0.735 162 N CB -0.837 37.734 38.487 0.142 0.000 0.924 162 N HN 0.505 nan 8.380 nan 0.000 0.540 163 S N -2.178 113.551 115.700 0.049 0.000 3.641 163 S HA -0.183 4.287 4.470 0.000 0.000 0.346 163 S C 1.490 176.111 174.600 0.035 0.000 1.074 163 S CA 1.535 59.748 58.200 0.022 0.000 1.026 163 S CB -1.588 61.618 63.200 0.011 0.000 0.908 163 S HN 1.328 nan 8.310 nan 0.000 0.479 164 G N -0.438 108.401 108.800 0.064 0.000 2.217 164 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 164 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 164 G C 0.928 175.872 174.900 0.073 0.000 0.990 164 G CA 0.931 46.070 45.100 0.066 0.000 0.627 164 G HN 1.681 nan 8.290 nan 0.000 0.522 165 A N -0.328 122.535 122.820 0.072 0.000 1.968 165 A HA 0.474 4.794 4.320 0.000 0.000 0.217 165 A C 1.346 178.978 177.584 0.079 0.000 1.169 165 A CA 1.324 53.397 52.037 0.060 0.000 0.638 165 A CB 0.005 19.032 19.000 0.044 0.000 0.812 165 A HN 0.934 nan 8.150 nan 0.000 0.446 166 L N 0.405 121.706 121.223 0.129 0.000 2.259 166 L HA 0.272 4.612 4.340 0.000 0.000 0.288 166 L C 0.853 177.812 176.870 0.148 0.000 1.051 166 L CA 0.205 55.132 54.840 0.145 0.000 0.824 166 L CB 1.342 43.529 42.059 0.214 0.000 1.206 166 L HN 0.325 nan 8.230 nan 0.000 0.429 167 T N 0.990 115.596 114.554 0.087 0.000 3.010 167 T HA 0.026 4.376 4.350 0.000 0.000 0.252 167 T C 0.770 175.491 174.700 0.036 0.000 0.963 167 T CA 0.177 62.322 62.100 0.075 0.000 0.952 167 T CB 0.362 69.264 68.868 0.055 0.000 1.182 167 T HN 0.533 nan 8.240 nan 0.000 0.495 168 S N -0.020 115.691 115.700 0.019 0.000 2.565 168 S HA 0.469 4.939 4.470 0.000 0.000 0.276 168 S C 1.361 175.945 174.600 -0.026 0.000 1.326 168 S CA 0.764 58.962 58.200 -0.003 0.000 1.045 168 S CB 0.272 63.472 63.200 0.001 0.000 0.918 168 S HN 1.002 nan 8.310 nan 0.000 0.505 169 G N 2.442 111.222 108.800 -0.033 0.000 2.155 169 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 169 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 169 G C 0.069 174.936 174.900 -0.054 0.000 0.983 169 G CA 0.218 45.291 45.100 -0.045 0.000 0.676 169 G HN 1.041 nan 8.290 nan 0.000 0.528 170 V N 1.586 121.476 119.914 -0.040 0.000 2.498 170 V HA 0.518 4.639 4.120 0.000 0.000 0.279 170 V C 0.275 176.404 176.094 0.058 0.000 1.048 170 V CA -0.556 61.742 62.300 -0.004 0.000 0.967 170 V CB 1.555 33.415 31.823 0.061 0.000 0.988 170 V HN 0.402 nan 8.190 nan 0.000 0.473 171 H N 2.924 122.019 119.070 0.041 0.000 2.970 171 H HA 0.415 4.971 4.556 0.000 0.000 0.315 171 H C -0.589 174.823 175.328 0.139 0.000 0.992 171 H CA -0.409 55.641 56.048 0.003 0.000 1.363 171 H CB 1.450 31.189 29.762 -0.038 0.000 1.532 171 H HN 0.608 nan 8.280 nan 0.000 0.514 172 T N 6.399 121.172 114.554 0.365 0.000 2.749 172 T HA 0.273 4.624 4.350 0.000 0.000 0.287 172 T C 0.001 174.902 174.700 0.335 0.000 0.970 172 T CA -0.288 62.032 62.100 0.367 0.000 0.980 172 T CB -0.068 68.947 68.868 0.245 0.000 0.924 172 T HN 0.211 nan 8.240 nan 0.000 0.456 173 F N 4.099 124.160 119.950 0.184 0.000 2.375 173 F HA 0.414 4.941 4.527 0.000 0.000 0.333 173 F C -1.589 174.289 175.800 0.130 0.000 1.104 173 F CA -2.323 55.756 58.000 0.132 0.000 1.149 173 F CB 0.162 39.173 39.000 0.018 0.000 1.190 173 F HN 0.361 nan 8.300 nan 0.000 0.533 174 P HA 0.172 nan 4.420 nan 0.000 0.269 174 P C -1.077 176.365 177.300 0.237 0.000 1.217 174 P CA -0.219 63.005 63.100 0.207 0.000 0.783 174 P CB 0.441 32.242 31.700 0.168 0.000 0.898 175 A N 1.680 124.635 122.820 0.226 0.000 2.295 175 A HA 0.547 4.868 4.320 0.000 0.000 0.318 175 A C -0.176 177.544 177.584 0.227 0.000 1.134 175 A CA -0.596 51.591 52.037 0.250 0.000 0.827 175 A CB 0.432 19.623 19.000 0.319 0.000 1.136 175 A HN 0.406 nan 8.150 nan 0.000 0.493 176 V N 0.204 120.217 119.914 0.164 0.000 2.607 176 V HA 0.442 4.562 4.120 0.000 0.000 0.289 176 V C 0.195 176.322 176.094 0.055 0.000 1.053 176 V CA -0.614 61.746 62.300 0.101 0.000 0.996 176 V CB 0.802 32.651 31.823 0.044 0.000 0.995 176 V HN 0.722 nan 8.190 nan 0.000 0.476 177 L N 4.569 125.782 121.223 -0.017 0.000 2.270 177 L HA 0.360 4.701 4.340 0.000 0.000 0.286 177 L C 0.497 177.272 176.870 -0.160 0.000 1.059 177 L CA -0.127 54.572 54.840 -0.235 0.000 0.839 177 L CB 0.690 42.625 42.059 -0.207 0.000 1.221 177 L HN 0.843 nan 8.230 nan 0.000 0.431 178 Q N 2.052 121.748 119.800 -0.172 0.000 2.354 178 Q HA 0.140 4.480 4.340 0.000 0.000 0.244 178 Q C 1.215 177.149 176.000 -0.109 0.000 0.969 178 Q CA -0.465 55.274 55.803 -0.107 0.000 0.885 178 Q CB 1.165 29.849 28.738 -0.090 0.000 1.241 178 Q HN 0.582 nan 8.270 nan 0.000 0.461 179 S N 1.360 117.018 115.700 -0.071 0.000 2.408 179 S HA -0.279 4.192 4.470 0.000 0.000 0.241 179 S C 1.917 176.468 174.600 -0.082 0.000 1.080 179 S CA 2.224 60.387 58.200 -0.062 0.000 1.109 179 S CB -0.461 62.713 63.200 -0.043 0.000 0.966 179 S HN 0.853 nan 8.310 nan 0.000 0.449 180 S N 0.002 115.649 115.700 -0.088 0.000 2.469 180 S HA 0.129 4.599 4.470 0.000 0.000 0.238 180 S C 1.602 176.118 174.600 -0.141 0.000 0.998 180 S CA 1.479 59.621 58.200 -0.097 0.000 0.957 180 S CB -0.381 62.769 63.200 -0.082 0.000 0.764 180 S HN 1.106 nan 8.310 nan 0.000 0.514 181 G N 0.193 108.889 108.800 -0.173 0.000 2.213 181 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 181 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 181 G C -0.082 174.655 174.900 -0.273 0.000 0.992 181 G CA 0.036 44.995 45.100 -0.235 0.000 0.632 181 G HN 0.526 nan 8.290 nan 0.000 0.511 182 L N 0.838 121.930 121.223 -0.218 0.000 2.325 182 L HA 0.628 4.968 4.340 0.000 0.000 0.279 182 L C 0.629 177.332 176.870 -0.278 0.000 1.054 182 L CA -1.320 53.426 54.840 -0.157 0.000 0.804 182 L CB 0.754 42.759 42.059 -0.089 0.000 1.200 182 L HN 0.114 nan 8.230 nan 0.000 0.436 183 Y N 0.753 120.859 120.300 -0.324 0.000 2.300 183 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 183 Y C 0.685 176.191 175.900 -0.656 0.000 1.270 183 Y CA 0.193 57.951 58.100 -0.570 0.000 1.352 183 Y CB 1.429 39.349 38.460 -0.901 0.000 1.286 183 Y HN 0.482 nan 8.280 nan 0.000 0.536 184 S N 1.260 116.877 115.700 -0.139 0.000 2.537 184 S HA 0.759 5.229 4.470 0.000 0.000 0.270 184 S C -1.897 172.828 174.600 0.208 0.000 1.142 184 S CA -0.726 57.515 58.200 0.067 0.000 0.870 184 S CB 1.334 64.572 63.200 0.063 0.000 1.112 184 S HN 0.517 nan 8.310 nan 0.000 0.466 185 L N -0.205 121.190 121.223 0.287 0.000 2.540 185 L HA 0.945 5.285 4.340 0.000 0.000 0.256 185 L C -0.863 176.120 176.870 0.189 0.000 1.001 185 L CA -0.455 54.531 54.840 0.243 0.000 0.843 185 L CB 1.460 43.696 42.059 0.295 0.000 1.436 185 L HN 0.447 nan 8.230 nan 0.000 0.410 186 S N 0.219 116.017 115.700 0.163 0.000 2.566 186 S HA 0.836 5.306 4.470 0.000 0.000 0.298 186 S C -0.901 173.857 174.600 0.263 0.000 1.083 186 S CA -0.590 57.699 58.200 0.148 0.000 0.978 186 S CB 1.676 64.891 63.200 0.025 0.000 1.073 186 S HN 0.904 nan 8.310 nan 0.000 0.491 187 S N 1.669 117.551 115.700 0.302 0.000 2.659 187 S HA 0.626 5.097 4.470 0.000 0.000 0.312 187 S C -0.981 173.909 174.600 0.485 0.000 1.114 187 S CA -0.570 57.895 58.200 0.443 0.000 1.063 187 S CB 0.883 64.359 63.200 0.460 0.000 0.996 187 S HN 0.654 nan 8.310 nan 0.000 0.478 188 V N 5.396 125.527 119.914 0.360 0.000 2.715 188 V HA 0.908 5.028 4.120 0.000 0.000 0.310 188 V C -0.844 175.230 176.094 -0.034 0.000 1.054 188 V CA -0.400 61.992 62.300 0.152 0.000 0.928 188 V CB 1.828 33.717 31.823 0.111 0.000 1.007 188 V HN 0.770 nan 8.190 nan 0.000 0.437 189 V N 5.069 124.781 119.914 -0.336 0.000 2.769 189 V HA 0.702 4.823 4.120 0.000 0.000 0.312 189 V C 0.006 175.912 176.094 -0.314 0.000 1.061 189 V CA -0.060 61.986 62.300 -0.425 0.000 0.931 189 V CB 2.706 34.015 31.823 -0.857 0.000 1.010 189 V HN 1.098 nan 8.190 nan 0.000 0.433 190 T N 4.857 119.288 114.554 -0.205 0.000 2.824 190 T HA 0.726 5.076 4.350 0.000 0.000 0.280 190 T C -0.958 173.648 174.700 -0.157 0.000 0.995 190 T CA -0.279 61.730 62.100 -0.151 0.000 1.009 190 T CB 1.420 70.246 68.868 -0.070 0.000 0.955 190 T HN 0.564 nan 8.240 nan 0.000 0.452 191 V N 5.351 125.171 119.914 -0.157 0.000 2.969 191 V HA 0.425 4.545 4.120 0.000 0.000 0.304 191 V C -2.454 173.591 176.094 -0.081 0.000 1.192 191 V CA -2.208 60.002 62.300 -0.150 0.000 0.962 191 V CB 2.850 34.454 31.823 -0.365 0.000 1.045 191 V HN 0.671 nan 8.190 nan 0.000 0.428 192 P HA 0.097 nan 4.420 nan 0.000 0.266 192 P C 0.681 177.984 177.300 0.004 0.000 1.215 192 P CA 0.200 63.300 63.100 0.000 0.000 0.763 192 P CB 0.764 32.480 31.700 0.026 0.000 0.806 193 S N 1.393 117.089 115.700 -0.006 0.000 2.507 193 S HA -0.120 4.350 4.470 0.000 0.000 0.235 193 S C 1.623 176.233 174.600 0.017 0.000 0.988 193 S CA 0.979 59.178 58.200 -0.003 0.000 0.944 193 S CB -0.881 62.313 63.200 -0.011 0.000 0.762 193 S HN 0.551 nan 8.310 nan 0.000 0.526 194 S N 1.945 117.659 115.700 0.023 0.000 2.527 194 S HA 0.009 4.479 4.470 0.000 0.000 0.222 194 S C 1.712 176.339 174.600 0.045 0.000 0.985 194 S CA 0.480 58.697 58.200 0.028 0.000 0.921 194 S CB -0.594 62.619 63.200 0.022 0.000 0.772 194 S HN 0.669 nan 8.310 nan 0.000 0.529 195 S N 1.193 116.934 115.700 0.068 0.000 2.603 195 S HA 0.194 4.665 4.470 0.000 0.000 0.220 195 S C 1.406 176.093 174.600 0.145 0.000 0.967 195 S CA 0.027 58.290 58.200 0.105 0.000 0.920 195 S CB -0.640 62.656 63.200 0.160 0.000 0.773 195 S HN 0.480 nan 8.310 nan 0.000 0.529 196 L N 1.413 122.713 121.223 0.130 0.000 2.127 196 L HA 0.376 4.716 4.340 0.000 0.000 0.203 196 L C 2.746 179.674 176.870 0.097 0.000 1.080 196 L CA 1.105 56.038 54.840 0.156 0.000 0.768 196 L CB -1.251 40.880 42.059 0.119 0.000 0.924 196 L HN 0.378 nan 8.230 nan 0.000 0.444 197 G N -0.950 107.888 108.800 0.063 0.000 2.527 197 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 197 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 197 G C 1.388 176.308 174.900 0.033 0.000 1.117 197 G CA 1.511 46.637 45.100 0.043 0.000 0.759 197 G HN 0.407 nan 8.290 nan 0.000 0.556 198 T N -1.476 113.099 114.554 0.035 0.000 2.987 198 T HA 0.215 4.565 4.350 0.000 0.000 0.248 198 T C 0.673 175.360 174.700 -0.022 0.000 0.997 198 T CA -0.063 62.043 62.100 0.010 0.000 1.013 198 T CB 0.569 69.443 68.868 0.010 0.000 1.077 198 T HN 0.047 nan 8.240 nan 0.000 0.483 199 Q N 1.721 121.506 119.800 -0.025 0.000 2.316 199 Q HA 0.445 4.785 4.340 0.000 0.000 0.264 199 Q C -1.113 174.703 176.000 -0.306 0.000 0.987 199 Q CA 0.056 55.745 55.803 -0.190 0.000 0.852 199 Q CB 1.864 30.493 28.738 -0.183 0.000 1.287 199 Q HN 0.079 nan 8.270 nan 0.000 0.448 200 T N 4.051 118.374 114.554 -0.384 0.000 2.749 200 T HA 0.469 4.819 4.350 0.000 0.000 0.287 200 T C -1.091 173.418 174.700 -0.318 0.000 0.970 200 T CA -0.101 61.865 62.100 -0.223 0.000 0.980 200 T CB -0.064 68.749 68.868 -0.093 0.000 0.924 200 T HN 0.234 nan 8.240 nan 0.000 0.456 201 Y N 4.155 124.527 120.300 0.120 0.000 2.356 201 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 201 Y C 0.274 176.358 175.900 0.306 0.000 0.958 201 Y CA -0.905 57.321 58.100 0.210 0.000 1.196 201 Y CB 0.792 39.347 38.460 0.159 0.000 1.137 201 Y HN 0.450 nan 8.280 nan 0.000 0.485 202 I N 3.860 124.683 120.570 0.423 0.000 2.530 202 I HA 0.441 4.611 4.170 0.000 0.000 0.297 202 I C -0.449 175.686 176.117 0.030 0.000 1.011 202 I CA -1.008 60.424 61.300 0.220 0.000 1.107 202 I CB 1.483 39.535 38.000 0.086 0.000 1.285 202 I HN 0.654 nan 8.210 nan 0.000 0.436 203 c N 2.711 121.094 118.600 -0.362 0.000 2.355 203 c HA 0.591 5.161 4.570 0.000 0.000 0.332 203 c C -0.354 173.456 174.090 -0.467 0.000 1.255 203 c CA -0.831 54.949 56.329 -0.915 0.000 1.792 203 c CB -0.038 41.615 42.510 -1.428 0.000 2.300 203 c HN 0.799 nan 8.230 nan 0.000 0.515 204 N N 1.991 120.430 118.700 -0.435 0.000 2.621 204 N HA 0.500 5.241 4.740 0.000 0.000 0.237 204 N C -0.849 174.521 175.510 -0.233 0.000 0.997 204 N CA -0.373 52.529 53.050 -0.247 0.000 0.918 204 N CB 1.558 39.947 38.487 -0.165 0.000 1.122 204 N HN 0.660 nan 8.380 nan 0.000 0.510 205 V N 1.984 121.776 119.914 -0.203 0.000 2.407 205 V HA 0.348 4.468 4.120 0.000 0.000 0.278 205 V C 0.013 176.031 176.094 -0.125 0.000 1.037 205 V CA -0.712 61.484 62.300 -0.174 0.000 0.900 205 V CB 1.055 32.771 31.823 -0.177 0.000 0.983 205 V HN 0.667 nan 8.190 nan 0.000 0.459 206 N N 2.883 121.516 118.700 -0.113 0.000 2.448 206 N HA 0.242 4.983 4.740 0.000 0.000 0.279 206 N C -1.405 174.068 175.510 -0.062 0.000 1.025 206 N CA -0.486 52.516 53.050 -0.079 0.000 0.898 206 N CB 1.480 39.920 38.487 -0.079 0.000 1.303 206 N HN 0.845 nan 8.380 nan 0.000 0.495 207 H N 2.791 121.770 119.070 -0.151 0.000 2.673 207 H HA 0.335 4.892 4.556 0.001 0.000 0.293 207 H C 0.677 175.946 175.328 -0.098 0.000 1.065 207 H CA -0.197 55.757 56.048 -0.157 0.000 1.236 207 H CB 1.001 30.672 29.762 -0.151 0.000 1.389 207 H HN 0.508 nan 8.280 nan 0.000 0.481 208 K N 4.337 124.533 120.400 -0.340 0.000 2.025 208 K HA -0.014 4.307 4.320 0.000 0.000 0.207 208 K C -0.809 175.612 176.600 -0.298 0.000 1.049 208 K CA 1.124 57.257 56.287 -0.256 0.000 0.933 208 K CB -0.416 31.973 32.500 -0.186 0.000 0.714 208 K HN 0.519 nan 8.250 nan 0.000 0.438 209 P HA -0.133 nan 4.420 nan 0.000 0.223 209 P C 0.412 177.620 177.300 -0.152 0.000 1.144 209 P CA 1.398 64.318 63.100 -0.300 0.000 0.783 209 P CB 0.087 31.588 31.700 -0.332 0.000 0.771 210 S N -2.999 112.627 115.700 -0.122 0.000 2.754 210 S HA 0.205 4.675 4.470 0.000 0.000 0.247 210 S C 0.477 175.107 174.600 0.049 0.000 1.031 210 S CA -0.525 57.722 58.200 0.080 0.000 1.014 210 S CB -0.917 62.460 63.200 0.294 0.000 0.918 210 S HN -0.140 nan 8.310 nan 0.000 0.519 211 N N 1.413 120.104 118.700 -0.014 0.000 2.710 211 N HA -0.126 4.614 4.740 0.000 0.000 0.249 211 N C -1.020 174.495 175.510 0.008 0.000 1.059 211 N CA 1.307 54.349 53.050 -0.013 0.000 0.720 211 N CB -1.787 36.696 38.487 -0.006 0.000 0.983 211 N HN 0.576 nan 8.380 nan 0.000 0.544 212 T N 0.897 115.471 114.554 0.032 0.000 2.743 212 T HA 0.333 4.683 4.350 0.000 0.000 0.292 212 T C 0.383 175.082 174.700 -0.002 0.000 0.972 212 T CA -0.383 61.737 62.100 0.034 0.000 0.967 212 T CB 1.331 70.246 68.868 0.078 0.000 0.926 212 T HN 0.010 nan 8.240 nan 0.000 0.459 213 K N 2.948 123.333 120.400 -0.025 0.000 2.413 213 K HA 0.650 4.970 4.320 0.000 0.000 0.257 213 K C -1.214 175.352 176.600 -0.056 0.000 0.946 213 K CA -0.649 55.610 56.287 -0.046 0.000 0.823 213 K CB 1.844 34.318 32.500 -0.043 0.000 1.109 213 K HN 0.312 nan 8.250 nan 0.000 0.427 214 V N 2.468 122.335 119.914 -0.080 0.000 2.656 214 V HA 0.320 4.440 4.120 0.000 0.000 0.307 214 V C -0.894 175.137 176.094 -0.106 0.000 1.051 214 V CA -0.975 61.271 62.300 -0.090 0.000 0.893 214 V CB 2.119 33.876 31.823 -0.110 0.000 0.999 214 V HN 0.688 nan 8.190 nan 0.000 0.426 215 D N 3.112 123.459 120.400 -0.088 0.000 2.453 215 D HA 0.376 5.016 4.640 0.000 0.000 0.238 215 D C -0.428 175.827 176.300 -0.075 0.000 1.088 215 D CA -0.497 53.448 54.000 -0.091 0.000 0.854 215 D CB 2.219 42.983 40.800 -0.060 0.000 1.076 215 D HN 0.355 nan 8.370 nan 0.000 0.533 216 K N 1.570 121.912 120.400 -0.095 0.000 2.183 216 K HA 0.173 4.494 4.320 0.000 0.000 0.274 216 K C -0.066 176.541 176.600 0.012 0.000 1.009 216 K CA -0.648 55.614 56.287 -0.042 0.000 0.888 216 K CB 0.953 33.426 32.500 -0.044 0.000 1.078 216 K HN -0.089 nan 8.250 nan 0.000 0.459 217 K N 3.605 124.034 120.400 0.048 0.000 2.316 217 K HA 0.162 4.482 4.320 0.000 0.000 0.289 217 K C -1.086 175.593 176.600 0.133 0.000 1.070 217 K CA -0.311 56.032 56.287 0.093 0.000 0.928 217 K CB 0.811 33.354 32.500 0.072 0.000 1.039 217 K HN 0.382 nan 8.250 nan 0.000 0.480 218 V N 5.958 125.996 119.914 0.207 0.000 2.353 218 V HA 0.141 4.261 4.120 0.000 0.000 0.264 218 V C 0.359 176.564 176.094 0.184 0.000 1.049 218 V CA -0.409 62.023 62.300 0.219 0.000 0.896 218 V CB 0.505 32.521 31.823 0.322 0.000 1.025 218 V HN 0.583 nan 8.190 nan 0.000 0.475 219 E N 6.414 126.693 120.200 0.132 0.000 2.179 219 E HA 0.447 4.797 4.350 0.000 0.000 0.275 219 E C -2.205 174.446 176.600 0.084 0.000 0.945 219 E CA -1.717 54.748 56.400 0.109 0.000 0.792 219 E CB 1.569 31.321 29.700 0.085 0.000 1.125 219 E HN 0.439 nan 8.360 nan 0.000 0.397 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.130 63.100 0.050 0.000 0.800 220 P CB 0.000 31.732 31.700 0.053 0.000 0.726