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 1ngy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTTVGDRVS ITcKASQNVG TPVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.595 176.600 -0.009 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 L N 1.483 122.702 121.223 -0.008 0.000 2.878 2 L HA -0.133 4.207 4.340 -0.001 0.000 0.717 2 L C -0.526 176.332 176.870 -0.019 0.000 1.168 2 L CA -0.010 54.820 54.840 -0.017 0.000 1.349 2 L CB -0.407 41.632 42.059 -0.035 0.000 2.015 2 L HN 0.369 nan 8.230 nan 0.000 0.935 3 V N 2.311 122.224 119.914 -0.003 0.000 2.834 3 V HA 0.598 4.718 4.120 -0.001 0.000 0.301 3 V C 0.691 176.790 176.094 0.008 0.000 1.066 3 V CA -0.690 61.612 62.300 0.004 0.000 1.052 3 V CB 1.732 33.566 31.823 0.018 0.000 1.021 3 V HN 0.503 nan 8.190 nan 0.000 0.480 4 M N 4.541 124.147 119.600 0.010 0.000 2.044 4 M HA 0.319 4.798 4.480 -0.001 0.000 0.333 4 M C 0.089 176.414 176.300 0.042 0.000 1.004 4 M CA -0.177 55.132 55.300 0.014 0.000 0.954 4 M CB 0.925 33.508 32.600 -0.029 0.000 1.468 4 M HN 0.984 nan 8.290 nan 0.000 0.414 5 T N 0.879 115.464 114.554 0.052 0.000 2.727 5 T HA 0.387 4.736 4.350 -0.001 0.000 0.295 5 T C -0.114 174.632 174.700 0.076 0.000 0.915 5 T CA -0.534 61.600 62.100 0.058 0.000 1.066 5 T CB 1.162 70.061 68.868 0.050 0.000 0.891 5 T HN 0.677 nan 8.240 nan 0.000 0.516 6 Q N 3.151 122.999 119.800 0.079 0.000 2.307 6 Q HA 0.524 4.863 4.340 -0.001 0.000 0.262 6 Q C -0.700 175.346 176.000 0.076 0.000 0.961 6 Q CA -0.687 55.181 55.803 0.108 0.000 0.882 6 Q CB 1.213 30.027 28.738 0.127 0.000 1.264 6 Q HN 0.941 nan 8.270 nan 0.000 0.446 7 T N 1.378 115.987 114.554 0.092 0.000 2.906 7 T HA 0.706 5.056 4.350 -0.001 0.000 0.295 7 T C -2.762 171.973 174.700 0.058 0.000 1.061 7 T CA -2.036 60.094 62.100 0.049 0.000 1.000 7 T CB 1.854 70.748 68.868 0.043 0.000 1.103 7 T HN 0.342 nan 8.240 nan 0.000 0.486 8 P HA 0.455 nan 4.420 nan 0.000 0.281 8 P C 0.678 177.924 177.300 -0.091 0.000 1.281 8 P CA -0.841 62.254 63.100 -0.009 0.000 0.811 8 P CB 0.907 32.619 31.700 0.021 0.000 1.154 9 K N -0.499 119.771 120.400 -0.217 0.000 2.116 9 K HA 0.096 4.416 4.320 -0.001 0.000 0.203 9 K C 0.064 176.159 176.600 -0.842 0.000 1.052 9 K CA 1.400 57.334 56.287 -0.588 0.000 0.952 9 K CB -0.125 31.886 32.500 -0.815 0.000 0.729 9 K HN 0.398 nan 8.250 nan 0.000 0.446 10 F N -0.288 119.695 119.950 0.055 0.000 2.599 10 F HA 0.486 5.013 4.527 -0.001 0.000 0.311 10 F C -0.280 175.554 175.800 0.056 0.000 1.076 10 F CA -0.961 57.074 58.000 0.058 0.000 0.937 10 F CB 1.497 40.531 39.000 0.057 0.000 1.282 10 F HN -0.292 nan 8.300 nan 0.000 0.460 11 M N 1.531 121.285 119.600 0.257 0.000 2.371 11 M HA 0.386 4.866 4.480 -0.001 0.000 0.287 11 M C -1.098 175.289 176.300 0.146 0.000 1.149 11 M CA -0.604 54.790 55.300 0.156 0.000 0.929 11 M CB 2.602 35.261 32.600 0.098 0.000 1.683 11 M HN 0.490 nan 8.290 nan 0.000 0.470 12 S N 1.460 117.228 115.700 0.114 0.000 2.596 12 S HA 0.695 5.165 4.470 -0.001 0.000 0.318 12 S C -0.890 173.754 174.600 0.074 0.000 1.097 12 S CA -0.343 57.922 58.200 0.108 0.000 1.080 12 S CB 1.179 64.448 63.200 0.116 0.000 0.991 12 S HN 0.785 nan 8.310 nan 0.000 0.471 13 T N 2.191 116.780 114.554 0.059 0.000 2.916 13 T HA 0.766 5.115 4.350 -0.001 0.000 0.292 13 T C -0.309 174.397 174.700 0.011 0.000 1.064 13 T CA -0.355 61.761 62.100 0.026 0.000 1.011 13 T CB 1.645 70.516 68.868 0.006 0.000 1.152 13 T HN 0.759 nan 8.240 nan 0.000 0.510 14 T N -0.141 114.408 114.554 -0.007 0.000 2.925 14 T HA 0.614 4.964 4.350 -0.001 0.000 0.285 14 T C 0.516 175.195 174.700 -0.036 0.000 1.021 14 T CA -0.501 61.584 62.100 -0.026 0.000 1.042 14 T CB 0.823 69.678 68.868 -0.021 0.000 1.037 14 T HN 1.073 nan 8.240 nan 0.000 0.481 15 V N 0.597 120.483 119.914 -0.047 0.000 2.644 15 V HA 0.485 4.605 4.120 -0.001 0.000 0.305 15 V C 1.476 177.542 176.094 -0.046 0.000 1.053 15 V CA 0.668 62.940 62.300 -0.047 0.000 1.186 15 V CB -0.421 31.372 31.823 -0.049 0.000 0.895 15 V HN 1.842 nan 8.190 nan 0.000 0.490 16 G N 2.988 111.755 108.800 -0.055 0.000 2.258 16 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.233 16 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.233 16 G C -0.107 174.757 174.900 -0.060 0.000 1.006 16 G CA 0.243 45.309 45.100 -0.056 0.000 0.620 16 G HN 0.925 nan 8.290 nan 0.000 0.511 17 D N 0.979 121.345 120.400 -0.055 0.000 2.358 17 D HA 0.559 5.198 4.640 -0.001 0.000 0.244 17 D C 1.018 177.273 176.300 -0.075 0.000 1.163 17 D CA -0.257 53.711 54.000 -0.054 0.000 0.945 17 D CB 0.452 41.229 40.800 -0.038 0.000 1.152 17 D HN 0.488 nan 8.370 nan 0.000 0.451 18 R N 0.477 120.933 120.500 -0.074 0.000 2.368 18 R HA 0.541 4.881 4.340 -0.001 0.000 0.302 18 R C -1.374 174.870 176.300 -0.094 0.000 1.002 18 R CA -0.687 55.355 56.100 -0.096 0.000 0.929 18 R CB 0.113 30.362 30.300 -0.086 0.000 1.073 18 R HN 0.163 nan 8.270 nan 0.000 0.464 19 V N 2.052 121.890 119.914 -0.127 0.000 2.680 19 V HA 0.565 4.685 4.120 -0.001 0.000 0.309 19 V C -0.355 175.645 176.094 -0.157 0.000 1.052 19 V CA -0.673 61.553 62.300 -0.123 0.000 0.908 19 V CB 2.048 33.790 31.823 -0.134 0.000 1.001 19 V HN 1.032 nan 8.190 nan 0.000 0.431 20 S N 4.389 120.013 115.700 -0.127 0.000 2.547 20 S HA 0.822 5.292 4.470 -0.001 0.000 0.281 20 S C -1.118 173.415 174.600 -0.113 0.000 1.118 20 S CA -0.690 57.424 58.200 -0.142 0.000 0.947 20 S CB 1.642 64.783 63.200 -0.098 0.000 1.053 20 S HN 0.493 nan 8.310 nan 0.000 0.482 21 I N 2.136 122.612 120.570 -0.157 0.000 2.569 21 I HA 0.526 4.696 4.170 -0.001 0.000 0.296 21 I C -0.435 175.737 176.117 0.092 0.000 1.028 21 I CA -0.623 60.653 61.300 -0.041 0.000 1.082 21 I CB 2.618 40.586 38.000 -0.054 0.000 1.264 21 I HN 0.653 nan 8.210 nan 0.000 0.429 22 T N 3.215 117.895 114.554 0.210 0.000 2.863 22 T HA 0.445 4.794 4.350 -0.001 0.000 0.285 22 T C -1.017 173.887 174.700 0.340 0.000 1.009 22 T CA -0.434 61.837 62.100 0.284 0.000 0.989 22 T CB 1.583 70.540 68.868 0.150 0.000 1.004 22 T HN 0.521 nan 8.240 nan 0.000 0.455 23 c N 2.695 121.519 118.600 0.374 0.000 2.381 23 c HA 0.576 5.146 4.570 -0.001 0.000 0.328 23 c C -0.017 174.223 174.090 0.249 0.000 1.190 23 c CA -0.966 55.509 56.329 0.243 0.000 1.369 23 c CB 0.615 43.178 42.510 0.087 0.000 2.029 23 c HN 0.903 nan 8.230 nan 0.000 0.448 24 K N 2.791 123.286 120.400 0.158 0.000 2.265 24 K HA 0.696 5.015 4.320 -0.001 0.000 0.267 24 K C 0.071 176.741 176.600 0.117 0.000 0.994 24 K CA -0.146 56.218 56.287 0.128 0.000 0.860 24 K CB 1.137 33.680 32.500 0.072 0.000 1.099 24 K HN 0.831 nan 8.250 nan 0.000 0.448 25 A N 2.542 125.453 122.820 0.150 0.000 2.407 25 A HA 0.076 4.396 4.320 -0.001 0.000 0.248 25 A C 1.070 178.688 177.584 0.057 0.000 1.082 25 A CA -0.008 52.093 52.037 0.106 0.000 0.785 25 A CB 1.003 20.097 19.000 0.158 0.000 1.020 25 A HN 0.885 nan 8.150 nan 0.000 0.489 26 S N 0.095 115.815 115.700 0.033 0.000 2.406 26 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 26 S C 1.479 176.089 174.600 0.017 0.000 1.020 26 S CA 1.614 59.827 58.200 0.022 0.000 0.965 26 S CB -0.249 62.959 63.200 0.013 0.000 0.798 26 S HN 0.747 nan 8.310 nan 0.000 0.488 27 Q N 0.518 120.327 119.800 0.016 0.000 2.505 27 Q HA 0.392 4.732 4.340 -0.001 0.000 0.184 27 Q C -0.047 175.964 176.000 0.018 0.000 0.878 27 Q CA 0.134 55.944 55.803 0.011 0.000 0.811 27 Q CB -0.132 28.606 28.738 0.000 0.000 1.118 27 Q HN 0.469 nan 8.270 nan 0.000 0.605 28 N N -0.157 118.556 118.700 0.023 0.000 3.392 28 N HA 0.089 4.828 4.740 -0.001 0.000 0.223 28 N C -2.056 173.477 175.510 0.039 0.000 1.137 28 N CA 0.110 53.184 53.050 0.039 0.000 0.991 28 N CB 1.311 39.809 38.487 0.018 0.000 1.602 28 N HN -0.017 nan 8.380 nan 0.000 0.702 29 V N 3.291 123.265 119.914 0.101 0.000 2.313 29 V HA 0.427 4.546 4.120 -0.001 0.000 0.278 29 V C 1.856 178.034 176.094 0.139 0.000 1.017 29 V CA 0.023 62.348 62.300 0.041 0.000 0.823 29 V CB 0.826 32.605 31.823 -0.073 0.000 1.010 29 V HN 0.770 nan 8.190 nan 0.000 0.443 30 G N 4.507 113.333 108.800 0.045 0.000 2.863 30 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 30 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 30 G C 1.107 176.092 174.900 0.141 0.000 1.315 30 G CA 2.068 47.206 45.100 0.064 0.000 0.796 30 G HN 0.895 nan 8.290 nan 0.000 0.669 31 T N -3.405 111.166 114.554 0.029 0.000 3.130 31 T HA 0.310 4.659 4.350 -0.001 0.000 0.288 31 T C -2.443 172.140 174.700 -0.195 0.000 0.936 31 T CA -0.199 61.922 62.100 0.035 0.000 0.897 31 T CB 1.013 69.916 68.868 0.059 0.000 1.178 31 T HN 0.188 nan 8.240 nan 0.000 0.543 32 P HA 0.429 nan 4.420 nan 0.000 0.235 32 P C -0.860 175.775 177.300 -1.109 0.000 1.765 32 P CA 0.119 62.583 63.100 -1.059 0.000 1.034 32 P CB 0.086 31.134 31.700 -1.086 0.000 1.984 33 V N 1.552 121.138 119.914 -0.546 0.000 2.656 33 V HA 0.796 4.916 4.120 -0.001 0.000 0.307 33 V C 0.085 176.179 176.094 -0.001 0.000 1.051 33 V CA -0.841 61.201 62.300 -0.431 0.000 0.893 33 V CB 2.103 33.309 31.823 -1.029 0.000 0.999 33 V HN 0.273 nan 8.190 nan 0.000 0.426 34 A N 3.413 126.224 122.820 -0.015 0.000 2.430 34 A HA 0.973 5.293 4.320 -0.001 0.000 0.300 34 A C -2.065 175.385 177.584 -0.224 0.000 1.124 34 A CA -0.609 51.417 52.037 -0.018 0.000 0.766 34 A CB 1.499 20.454 19.000 -0.075 0.000 1.328 34 A HN 0.786 nan 8.150 nan 0.000 0.424 35 W N -0.385 120.841 121.300 -0.123 0.000 2.883 35 W HA 0.667 5.326 4.660 -0.001 0.000 0.335 35 W C -1.405 175.012 176.519 -0.170 0.000 1.083 35 W CA 0.014 57.373 57.345 0.023 0.000 1.233 35 W CB 1.582 31.094 29.460 0.088 0.000 1.412 35 W HN 0.605 nan 8.180 nan 0.000 0.490 36 Y N 1.045 121.617 120.300 0.454 0.000 2.524 36 Y HA 0.435 4.984 4.550 -0.001 0.000 0.344 36 Y C -0.092 175.974 175.900 0.276 0.000 1.012 36 Y CA -1.441 56.837 58.100 0.297 0.000 1.068 36 Y CB 2.125 40.723 38.460 0.230 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.535 122.474 119.800 0.231 0.000 2.333 37 Q HA 0.329 4.668 4.340 -0.001 0.000 0.268 37 Q C -1.500 174.469 176.000 -0.051 0.000 1.007 37 Q CA -0.830 54.910 55.803 -0.105 0.000 0.810 37 Q CB 1.650 30.287 28.738 -0.169 0.000 1.264 37 Q HN 0.821 nan 8.270 nan 0.000 0.452 38 Q N 4.263 124.004 119.800 -0.097 0.000 2.413 38 Q HA 0.304 4.643 4.340 -0.001 0.000 0.258 38 Q C -1.193 174.772 176.000 -0.058 0.000 1.037 38 Q CA -0.382 55.423 55.803 0.004 0.000 0.764 38 Q CB 1.200 30.046 28.738 0.180 0.000 1.217 38 Q HN 0.484 nan 8.270 nan 0.000 0.490 39 K N 3.525 123.895 120.400 -0.050 0.000 2.168 39 K HA 0.305 4.624 4.320 -0.001 0.000 0.258 39 K C -2.371 174.223 176.600 -0.010 0.000 1.010 39 K CA -1.851 54.414 56.287 -0.038 0.000 0.929 39 K CB 0.604 33.090 32.500 -0.023 0.000 0.998 39 K HN 0.404 nan 8.250 nan 0.000 0.479 40 P HA -0.099 nan 4.420 nan 0.000 0.260 40 P C 0.269 177.572 177.300 0.006 0.000 1.172 40 P CA 1.123 64.230 63.100 0.010 0.000 0.760 40 P CB 0.350 32.056 31.700 0.010 0.000 0.773 41 G N 1.932 110.738 108.800 0.009 0.000 2.220 41 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.269 41 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.269 41 G C 0.247 175.143 174.900 -0.006 0.000 0.977 41 G CA 0.046 45.147 45.100 0.002 0.000 0.634 41 G HN 0.571 nan 8.290 nan 0.000 0.539 42 Q N 0.232 120.029 119.800 -0.006 0.000 2.169 42 Q HA 0.632 4.971 4.340 -0.001 0.000 0.234 42 Q C 0.569 176.558 176.000 -0.020 0.000 0.980 42 Q CA -0.040 55.756 55.803 -0.011 0.000 0.941 42 Q CB 1.268 30.002 28.738 -0.007 0.000 1.199 42 Q HN 0.537 nan 8.270 nan 0.000 0.496 43 S N -0.143 115.541 115.700 -0.027 0.000 2.654 43 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 43 S C -2.490 172.087 174.600 -0.038 0.000 1.180 43 S CA -1.472 56.697 58.200 -0.052 0.000 1.021 43 S CB 0.747 63.911 63.200 -0.059 0.000 1.018 43 S HN 0.271 nan 8.310 nan 0.000 0.532 44 P HA 0.178 nan 4.420 nan 0.000 0.267 44 P C -0.797 176.542 177.300 0.065 0.000 1.201 44 P CA -0.090 63.000 63.100 -0.016 0.000 0.775 44 P CB 0.329 31.906 31.700 -0.205 0.000 0.854 45 K N 2.412 122.913 120.400 0.168 0.000 2.507 45 K HA 0.327 4.646 4.320 -0.001 0.000 0.251 45 K C -1.070 175.639 176.600 0.182 0.000 0.943 45 K CA -1.026 55.345 56.287 0.141 0.000 0.794 45 K CB 1.023 33.561 32.500 0.063 0.000 1.188 45 K HN 0.234 nan 8.250 nan 0.000 0.428 46 L N 5.079 126.343 121.223 0.070 0.000 2.584 46 L HA -0.012 4.327 4.340 -0.001 0.000 0.272 46 L C 0.126 176.931 176.870 -0.108 0.000 1.195 46 L CA 0.542 55.240 54.840 -0.236 0.000 0.920 46 L CB 0.394 42.159 42.059 -0.490 0.000 1.173 46 L HN 0.846 nan 8.230 nan 0.000 0.489 47 L N 5.757 126.911 121.223 -0.116 0.000 2.435 47 L HA 0.401 4.740 4.340 -0.001 0.000 0.195 47 L C 0.086 176.999 176.870 0.071 0.000 1.072 47 L CA 0.758 55.584 54.840 -0.023 0.000 0.833 47 L CB 0.287 42.326 42.059 -0.033 0.000 1.081 47 L HN 0.466 nan 8.230 nan 0.000 0.485 48 I N -0.950 119.680 120.570 0.100 0.000 2.730 48 I HA 0.326 4.496 4.170 -0.001 0.000 0.298 48 I C -1.127 175.104 176.117 0.191 0.000 1.089 48 I CA -0.757 60.634 61.300 0.151 0.000 1.041 48 I CB 1.676 39.814 38.000 0.230 0.000 1.235 48 I HN 0.132 nan 8.210 nan 0.000 0.423 49 Y N 0.991 121.345 120.300 0.091 0.000 2.615 49 Y HA 0.574 5.123 4.550 -0.001 0.000 0.341 49 Y C 0.623 176.624 175.900 0.168 0.000 1.089 49 Y CA -1.378 56.777 58.100 0.092 0.000 1.049 49 Y CB 1.288 39.744 38.460 -0.006 0.000 1.296 49 Y HN 0.631 nan 8.280 nan 0.000 0.470 50 S N 0.527 116.458 115.700 0.383 0.000 3.561 50 S HA -0.166 4.304 4.470 -0.001 0.000 0.318 50 S C 1.112 175.768 174.600 0.095 0.000 1.181 50 S CA 1.604 59.929 58.200 0.208 0.000 0.916 50 S CB -1.731 61.573 63.200 0.173 0.000 0.966 50 S HN 2.686 nan 8.310 nan 0.000 0.550 51 A N -1.318 121.572 122.820 0.117 0.000 3.275 51 A HA -0.316 4.004 4.320 -0.001 0.000 0.241 51 A C 1.781 179.479 177.584 0.191 0.000 0.607 51 A CA 2.590 54.742 52.037 0.193 0.000 1.181 51 A CB -2.682 16.480 19.000 0.269 0.000 1.304 51 A HN 2.246 nan 8.150 nan 0.000 0.682 52 S N -1.511 114.229 115.700 0.068 0.000 2.728 52 S HA 0.287 4.756 4.470 -0.001 0.000 0.257 52 S C 0.126 174.674 174.600 -0.088 0.000 1.060 52 S CA 0.308 58.518 58.200 0.018 0.000 1.126 52 S CB -0.006 63.211 63.200 0.028 0.000 1.099 52 S HN 0.584 nan 8.310 nan 0.000 0.617 53 N N 2.629 121.179 118.700 -0.250 0.000 2.529 53 N HA 0.321 5.061 4.740 -0.001 0.000 0.278 53 N C -0.695 174.547 175.510 -0.447 0.000 1.146 53 N CA 0.008 52.777 53.050 -0.469 0.000 0.980 53 N CB 0.838 38.755 38.487 -0.950 0.000 1.124 53 N HN 0.392 nan 8.380 nan 0.000 0.458 54 R N 1.742 122.117 120.500 -0.208 0.000 2.295 54 R HA 0.185 4.525 4.340 -0.001 0.000 0.324 54 R C -0.321 176.081 176.300 0.170 0.000 0.968 54 R CA -0.740 55.359 56.100 -0.002 0.000 0.837 54 R CB 0.928 31.251 30.300 0.040 0.000 1.133 54 R HN 0.486 nan 8.270 nan 0.000 0.450 55 Y N 2.543 122.966 120.300 0.205 0.000 2.607 55 Y HA -0.117 4.433 4.550 -0.001 0.000 0.348 55 Y C 0.939 176.917 175.900 0.130 0.000 1.261 55 Y CA 0.256 58.522 58.100 0.276 0.000 1.480 55 Y CB 0.614 39.175 38.460 0.167 0.000 1.358 55 Y HN 0.697 nan 8.280 nan 0.000 0.630 56 T N 1.306 115.477 114.554 -0.639 0.000 2.946 56 T HA 0.319 4.669 4.350 -0.001 0.000 0.312 56 T C 1.204 175.761 174.700 -0.239 0.000 1.066 56 T CA 0.471 62.313 62.100 -0.430 0.000 1.138 56 T CB 0.164 68.710 68.868 -0.536 0.000 1.014 56 T HN 1.582 nan 8.240 nan 0.000 0.544 57 G N 1.731 110.471 108.800 -0.100 0.000 2.396 57 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.242 57 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.242 57 G C 0.283 175.200 174.900 0.028 0.000 1.069 57 G CA 0.000 45.085 45.100 -0.026 0.000 0.633 57 G HN 1.354 nan 8.290 nan 0.000 0.517 58 V N 4.872 124.812 119.914 0.043 0.000 2.475 58 V HA 0.291 4.410 4.120 -0.001 0.000 0.292 58 V C -0.571 175.605 176.094 0.137 0.000 1.003 58 V CA -0.325 62.017 62.300 0.070 0.000 1.120 58 V CB 0.424 32.281 31.823 0.056 0.000 0.937 58 V HN 0.474 nan 8.190 nan 0.000 0.476 59 P HA 0.047 nan 4.420 nan 0.000 0.269 59 P C 0.588 178.022 177.300 0.223 0.000 1.215 59 P CA -0.194 63.036 63.100 0.215 0.000 0.780 59 P CB 0.653 32.496 31.700 0.238 0.000 0.898 60 D N 2.970 123.429 120.400 0.099 0.000 2.311 60 D HA -0.197 4.442 4.640 -0.001 0.000 0.212 60 D C 1.259 177.556 176.300 -0.005 0.000 0.972 60 D CA 0.911 54.941 54.000 0.049 0.000 0.887 60 D CB -0.203 40.605 40.800 0.012 0.000 0.915 60 D HN 0.390 nan 8.370 nan 0.000 0.497 61 R N -0.491 119.967 120.500 -0.069 0.000 2.159 61 R HA -0.038 4.301 4.340 -0.001 0.000 0.237 61 R C 0.266 176.304 176.300 -0.436 0.000 1.131 61 R CA 0.561 56.481 56.100 -0.300 0.000 0.982 61 R CB -0.220 29.786 30.300 -0.490 0.000 0.868 61 R HN 0.220 nan 8.270 nan 0.000 0.453 62 F N 0.686 120.603 119.950 -0.056 0.000 2.410 62 F HA 0.190 4.716 4.527 -0.001 0.000 0.349 62 F C 0.607 176.351 175.800 -0.094 0.000 1.117 62 F CA -0.486 57.459 58.000 -0.090 0.000 1.104 62 F CB 1.619 40.590 39.000 -0.049 0.000 1.122 62 F HN -0.168 nan 8.300 nan 0.000 0.483 63 T N 0.152 114.707 114.554 0.001 0.000 2.916 63 T HA 0.801 5.151 4.350 -0.001 0.000 0.298 63 T C -0.371 174.276 174.700 -0.087 0.000 1.031 63 T CA -0.878 61.203 62.100 -0.032 0.000 0.993 63 T CB 1.572 70.409 68.868 -0.052 0.000 1.045 63 T HN 0.804 nan 8.240 nan 0.000 0.454 64 G N 0.978 109.751 108.800 -0.045 0.000 2.454 64 G HA2 0.779 4.738 3.960 -0.001 0.000 0.329 64 G HA3 0.779 4.738 3.960 -0.001 0.000 0.329 64 G C -0.649 174.288 174.900 0.062 0.000 1.177 64 G CA -0.516 44.570 45.100 -0.023 0.000 0.951 64 G HN 1.576 nan 8.290 nan 0.000 0.485 65 S N -1.454 114.334 115.700 0.147 0.000 2.655 65 S HA 0.892 5.362 4.470 -0.001 0.000 0.266 65 S C -0.194 174.535 174.600 0.214 0.000 1.149 65 S CA 0.122 58.406 58.200 0.140 0.000 0.818 65 S CB 1.339 64.568 63.200 0.048 0.000 1.130 65 S HN 2.691 nan 8.310 nan 0.000 0.476 66 G N -0.095 108.755 108.800 0.082 0.000 2.587 66 G HA2 0.456 4.416 3.960 -0.001 0.000 0.686 66 G HA3 0.456 4.416 3.960 -0.001 0.000 0.686 66 G C -0.532 174.244 174.900 -0.206 0.000 1.236 66 G CA 0.092 45.119 45.100 -0.121 0.000 0.820 66 G HN 2.377 nan 8.290 nan 0.000 0.645 67 S N -0.399 115.011 115.700 -0.483 0.000 2.588 67 S HA 0.974 5.444 4.470 -0.001 0.000 0.269 67 S C 1.136 175.513 174.600 -0.372 0.000 1.157 67 S CA 0.675 58.708 58.200 -0.278 0.000 0.824 67 S CB 1.464 64.626 63.200 -0.064 0.000 1.126 67 S HN 3.033 nan 8.310 nan 0.000 0.464 68 G N 1.514 110.250 108.800 -0.107 0.000 5.306 68 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.318 68 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.318 68 G C 0.958 175.836 174.900 -0.037 0.000 1.413 68 G CA 1.740 46.803 45.100 -0.063 0.000 0.981 68 G HN 2.232 nan 8.290 nan 0.000 0.788 69 T N -3.009 111.424 114.554 -0.203 0.000 3.098 69 T HA 0.389 4.739 4.350 -0.001 0.000 0.256 69 T C 0.091 174.678 174.700 -0.188 0.000 0.921 69 T CA 1.095 63.159 62.100 -0.060 0.000 0.916 69 T CB 0.742 69.599 68.868 -0.019 0.000 1.246 69 T HN 0.385 nan 8.240 nan 0.000 0.511 70 D N 1.274 121.413 120.400 -0.435 0.000 2.274 70 D HA 0.624 5.264 4.640 -0.001 0.000 0.239 70 D C -1.278 174.668 176.300 -0.590 0.000 1.104 70 D CA -0.118 53.693 54.000 -0.315 0.000 0.840 70 D CB 0.767 41.469 40.800 -0.164 0.000 1.100 70 D HN 0.293 nan 8.370 nan 0.000 0.477 71 F N 0.530 120.557 119.950 0.129 0.000 2.563 71 F HA 0.609 5.135 4.527 -0.001 0.000 0.316 71 F C 0.505 176.511 175.800 0.343 0.000 1.076 71 F CA -0.896 57.241 58.000 0.228 0.000 0.921 71 F CB 2.175 41.329 39.000 0.258 0.000 1.209 71 F HN 0.092 nan 8.300 nan 0.000 0.462 72 T N 0.376 115.205 114.554 0.458 0.000 2.909 72 T HA 0.713 5.062 4.350 -0.001 0.000 0.299 72 T C -1.694 172.918 174.700 -0.146 0.000 1.073 72 T CA -0.764 61.454 62.100 0.197 0.000 0.999 72 T CB 1.829 70.726 68.868 0.049 0.000 1.098 72 T HN 0.582 nan 8.240 nan 0.000 0.477 73 L N 1.922 122.762 121.223 -0.637 0.000 2.322 73 L HA 0.793 5.133 4.340 -0.001 0.000 0.281 73 L C -0.679 175.896 176.870 -0.493 0.000 1.014 73 L CA 0.061 54.342 54.840 -0.933 0.000 0.815 73 L CB 1.958 42.965 42.059 -1.754 0.000 1.247 73 L HN 0.977 nan 8.230 nan 0.000 0.421 74 T N 6.339 120.690 114.554 -0.340 0.000 2.848 74 T HA 0.626 4.975 4.350 -0.001 0.000 0.285 74 T C -0.408 174.131 174.700 -0.268 0.000 0.995 74 T CA -0.146 61.801 62.100 -0.254 0.000 0.970 74 T CB 1.053 69.817 68.868 -0.175 0.000 0.976 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 2.458 122.843 120.570 -0.309 0.000 2.382 75 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 75 I C 0.890 176.817 176.117 -0.316 0.000 1.002 75 I CA -0.495 60.544 61.300 -0.435 0.000 1.135 75 I CB 1.760 39.471 38.000 -0.483 0.000 1.288 75 I HN 0.594 nan 8.210 nan 0.000 0.448 76 S N 3.852 119.374 115.700 -0.297 0.000 2.303 76 S HA -0.082 4.388 4.470 -0.001 0.000 0.170 76 S C 0.945 175.438 174.600 -0.179 0.000 1.226 76 S CA 0.394 58.474 58.200 -0.199 0.000 1.750 76 S CB -0.231 62.873 63.200 -0.161 0.000 0.714 76 S HN 0.749 nan 8.310 nan 0.000 0.383 77 N N 2.515 121.119 118.700 -0.161 0.000 2.736 77 N HA -0.008 4.731 4.740 -0.001 0.000 0.307 77 N C -0.451 174.976 175.510 -0.137 0.000 1.212 77 N CA 0.092 53.067 53.050 -0.124 0.000 1.158 77 N CB -0.685 37.742 38.487 -0.099 0.000 1.460 77 N HN 0.181 nan 8.380 nan 0.000 0.514 78 M N 1.964 121.483 119.600 -0.135 0.000 2.394 78 M HA -0.095 4.385 4.480 -0.001 0.000 0.394 78 M C -0.023 176.233 176.300 -0.073 0.000 1.611 78 M CA 0.934 56.165 55.300 -0.115 0.000 0.941 78 M CB -0.097 32.453 32.600 -0.083 0.000 2.094 78 M HN 0.427 nan 8.290 nan 0.000 0.485 79 Q N 1.940 121.708 119.800 -0.055 0.000 2.215 79 Q HA 0.376 4.716 4.340 -0.001 0.000 0.256 79 Q C 1.117 177.118 176.000 0.003 0.000 0.972 79 Q CA -0.318 55.472 55.803 -0.021 0.000 0.889 79 Q CB 1.022 29.758 28.738 -0.003 0.000 1.281 79 Q HN 0.643 nan 8.270 nan 0.000 0.456 80 S N 1.336 117.032 115.700 -0.007 0.000 2.353 80 S HA -0.195 4.275 4.470 -0.001 0.000 0.222 80 S C 1.278 175.887 174.600 0.015 0.000 1.035 80 S CA 1.797 59.989 58.200 -0.013 0.000 1.025 80 S CB -0.050 63.131 63.200 -0.032 0.000 0.902 80 S HN 0.701 nan 8.310 nan 0.000 0.440 81 E N 1.354 121.573 120.200 0.032 0.000 2.463 81 E HA -0.172 4.178 4.350 -0.001 0.000 0.201 81 E C 0.083 176.749 176.600 0.109 0.000 1.045 81 E CA 0.925 57.358 56.400 0.055 0.000 0.872 81 E CB -0.353 29.382 29.700 0.057 0.000 0.797 81 E HN 0.455 nan 8.360 nan 0.000 0.538 82 D N 1.443 121.930 120.400 0.145 0.000 2.340 82 D HA 0.056 4.696 4.640 -0.001 0.000 0.220 82 D C 0.742 177.199 176.300 0.261 0.000 1.039 82 D CA -0.017 54.146 54.000 0.272 0.000 0.866 82 D CB -0.078 40.882 40.800 0.265 0.000 0.913 82 D HN 0.277 nan 8.370 nan 0.000 0.523 83 L N -0.384 120.924 121.223 0.142 0.000 2.410 83 L HA 0.550 4.890 4.340 -0.001 0.000 0.273 83 L C -0.025 176.891 176.870 0.076 0.000 1.152 83 L CA -0.376 54.537 54.840 0.122 0.000 0.855 83 L CB 0.701 42.792 42.059 0.053 0.000 1.129 83 L HN -0.056 nan 8.230 nan 0.000 0.463 84 A N 2.086 124.945 122.820 0.065 0.000 2.351 84 A HA 0.513 4.832 4.320 -0.001 0.000 0.296 84 A C -1.716 175.785 177.584 -0.140 0.000 1.028 84 A CA -0.726 51.254 52.037 -0.095 0.000 0.575 84 A CB -0.026 18.812 19.000 -0.269 0.000 1.461 84 A HN 0.650 nan 8.150 nan 0.000 0.589 85 D N 0.175 120.425 120.400 -0.250 0.000 2.193 85 D HA 0.636 5.276 4.640 -0.001 0.000 0.244 85 D C -1.494 174.478 176.300 -0.547 0.000 1.064 85 D CA 0.672 54.499 54.000 -0.288 0.000 0.845 85 D CB 0.954 41.630 40.800 -0.206 0.000 1.148 85 D HN 0.346 nan 8.370 nan 0.000 0.464 86 Y N 1.121 121.231 120.300 -0.316 0.000 2.429 86 Y HA 0.504 5.053 4.550 -0.001 0.000 0.342 86 Y C -0.354 175.356 175.900 -0.316 0.000 1.004 86 Y CA -0.819 57.209 58.100 -0.121 0.000 1.075 86 Y CB 1.320 39.833 38.460 0.089 0.000 1.214 86 Y HN 0.178 nan 8.280 nan 0.000 0.455 87 F N 1.804 122.031 119.950 0.461 0.000 2.556 87 F HA 0.566 5.093 4.527 -0.001 0.000 0.314 87 F C -0.128 175.876 175.800 0.339 0.000 1.106 87 F CA -1.270 56.935 58.000 0.342 0.000 0.911 87 F CB 1.204 40.324 39.000 0.199 0.000 1.190 87 F HN 0.579 nan 8.300 nan 0.000 0.448 88 c N 1.626 120.311 118.600 0.141 0.000 2.349 88 c HA 0.868 5.438 4.570 -0.001 0.000 0.361 88 c C -0.592 173.432 174.090 -0.110 0.000 1.189 88 c CA -0.457 55.536 56.329 -0.560 0.000 2.155 88 c CB 1.525 43.217 42.510 -1.362 0.000 2.336 88 c HN 0.920 nan 8.230 nan 0.000 0.540 89 Q N 0.923 120.579 119.800 -0.239 0.000 2.340 89 Q HA 0.338 4.678 4.340 -0.001 0.000 0.276 89 Q C -1.739 174.111 176.000 -0.250 0.000 1.048 89 Q CA -0.191 55.494 55.803 -0.196 0.000 0.832 89 Q CB 2.105 30.793 28.738 -0.083 0.000 1.373 89 Q HN 0.914 nan 8.270 nan 0.000 0.409 90 Q N 3.325 122.952 119.800 -0.289 0.000 2.347 90 Q HA 0.181 4.521 4.340 -0.001 0.000 0.262 90 Q C -1.614 174.261 176.000 -0.207 0.000 0.980 90 Q CA -0.267 55.367 55.803 -0.281 0.000 0.867 90 Q CB 0.622 29.207 28.738 -0.255 0.000 1.242 90 Q HN 0.769 nan 8.270 nan 0.000 0.453 91 Y N 2.056 122.172 120.300 -0.307 0.000 2.672 91 Y HA 0.349 4.899 4.550 -0.001 0.000 0.272 91 Y C 0.669 176.397 175.900 -0.288 0.000 1.055 91 Y CA -0.081 57.829 58.100 -0.315 0.000 1.151 91 Y CB -0.028 38.279 38.460 -0.254 0.000 1.190 91 Y HN 0.475 nan 8.280 nan 0.000 0.574 92 S N -0.412 115.044 115.700 -0.407 0.000 2.441 92 S HA 0.217 4.687 4.470 -0.001 0.000 0.224 92 S C 0.722 175.166 174.600 -0.259 0.000 1.043 92 S CA 0.524 58.522 58.200 -0.336 0.000 0.948 92 S CB -0.358 62.674 63.200 -0.281 0.000 0.810 92 S HN 0.478 nan 8.310 nan 0.000 0.504 93 S N -0.463 115.077 115.700 -0.267 0.000 2.632 93 S HA 0.734 5.203 4.470 -0.001 0.000 0.289 93 S C -1.473 172.953 174.600 -0.290 0.000 1.115 93 S CA -0.877 57.193 58.200 -0.216 0.000 0.889 93 S CB 0.711 63.855 63.200 -0.093 0.000 1.116 93 S HN 0.245 nan 8.310 nan 0.000 0.486 94 Y N 1.795 122.076 120.300 -0.032 0.000 2.352 94 Y HA 0.570 5.120 4.550 -0.001 0.000 0.326 94 Y C -1.652 174.230 175.900 -0.031 0.000 1.166 94 Y CA -1.595 56.486 58.100 -0.032 0.000 1.182 94 Y CB 0.650 39.096 38.460 -0.022 0.000 1.216 94 Y HN 0.575 nan 8.280 nan 0.000 0.474 95 P HA 0.165 nan 4.420 nan 0.000 0.278 95 P C -1.053 176.251 177.300 0.006 0.000 1.238 95 P CA -0.517 62.671 63.100 0.146 0.000 0.794 95 P CB 1.061 32.813 31.700 0.086 0.000 0.955 96 L N 2.088 123.297 121.223 -0.024 0.000 2.525 96 L HA 0.124 4.463 4.340 -0.001 0.000 0.278 96 L C 1.028 177.756 176.870 -0.237 0.000 1.218 96 L CA 1.419 56.140 54.840 -0.198 0.000 0.878 96 L CB -0.620 41.312 42.059 -0.212 0.000 1.127 96 L HN 0.470 nan 8.230 nan 0.000 0.492 97 T N 3.669 118.026 114.554 -0.328 0.000 2.887 97 T HA 0.642 4.992 4.350 -0.001 0.000 0.288 97 T C -0.717 173.728 174.700 -0.424 0.000 1.021 97 T CA -0.303 61.642 62.100 -0.259 0.000 1.000 97 T CB 0.987 69.779 68.868 -0.127 0.000 1.034 97 T HN 0.071 nan 8.240 nan 0.000 0.467 98 F N 0.796 120.710 119.950 -0.059 0.000 2.508 98 F HA 0.628 5.154 4.527 -0.001 0.000 0.325 98 F C 1.090 176.891 175.800 0.001 0.000 1.090 98 F CA -0.757 57.212 58.000 -0.051 0.000 0.945 98 F CB 1.428 40.359 39.000 -0.116 0.000 1.156 98 F HN 0.719 nan 8.300 nan 0.000 0.463 99 G N 0.502 109.437 108.800 0.226 0.000 2.667 99 G HA2 0.349 4.308 3.960 -0.001 0.000 0.250 99 G HA3 0.349 4.308 3.960 -0.001 0.000 0.250 99 G C 1.040 176.102 174.900 0.269 0.000 1.212 99 G CA -0.174 45.028 45.100 0.170 0.000 0.874 99 G HN 0.942 nan 8.290 nan 0.000 0.561 100 G N -0.986 107.924 108.800 0.184 0.000 2.470 100 G HA2 0.424 4.384 3.960 -0.001 0.000 0.220 100 G HA3 0.424 4.384 3.960 -0.001 0.000 0.220 100 G C 1.036 176.068 174.900 0.220 0.000 1.121 100 G CA 1.037 46.245 45.100 0.179 0.000 0.766 100 G HN 2.061 nan 8.290 nan 0.000 0.553 101 G N -2.350 106.532 108.800 0.138 0.000 2.697 101 G HA2 0.248 4.207 3.960 -0.001 0.000 0.686 101 G HA3 0.248 4.207 3.960 -0.001 0.000 0.686 101 G C -0.647 174.138 174.900 -0.193 0.000 1.179 101 G CA -0.363 44.598 45.100 -0.231 0.000 0.765 101 G HN 0.704 nan 8.290 nan 0.000 0.649 102 T N 1.485 115.914 114.554 -0.208 0.000 2.928 102 T HA 0.532 4.881 4.350 -0.001 0.000 0.296 102 T C 0.002 174.702 174.700 0.001 0.000 1.000 102 T CA -0.663 61.388 62.100 -0.082 0.000 0.989 102 T CB 1.766 70.661 68.868 0.046 0.000 1.005 102 T HN 0.751 nan 8.240 nan 0.000 0.442 103 K N 3.396 123.839 120.400 0.072 0.000 2.267 103 K HA 0.492 4.811 4.320 -0.001 0.000 0.282 103 K C -0.823 175.929 176.600 0.254 0.000 1.078 103 K CA -0.503 55.913 56.287 0.216 0.000 0.903 103 K CB 0.510 33.264 32.500 0.424 0.000 1.111 103 K HN 0.343 nan 8.250 nan 0.000 0.475 104 V N 5.402 125.462 119.914 0.243 0.000 2.334 104 V HA 0.179 4.299 4.120 -0.001 0.000 0.267 104 V C -0.055 176.149 176.094 0.183 0.000 1.040 104 V CA -0.519 61.914 62.300 0.222 0.000 0.866 104 V CB 0.894 32.884 31.823 0.278 0.000 1.019 104 V HN 0.776 nan 8.190 nan 0.000 0.468 105 E N 4.089 124.389 120.200 0.167 0.000 2.222 105 E HA 0.562 4.912 4.350 -0.001 0.000 0.272 105 E C -0.628 176.044 176.600 0.120 0.000 0.982 105 E CA -0.635 55.856 56.400 0.152 0.000 0.842 105 E CB 2.953 32.765 29.700 0.187 0.000 1.144 105 E HN 0.491 nan 8.360 nan 0.000 0.397 106 I N 1.699 122.322 120.570 0.088 0.000 2.392 106 I HA 0.223 4.392 4.170 -0.001 0.000 0.295 106 I C 0.355 176.477 176.117 0.008 0.000 0.985 106 I CA -0.589 60.726 61.300 0.024 0.000 1.221 106 I CB 1.245 39.218 38.000 -0.043 0.000 1.366 106 I HN 0.090 nan 8.210 nan 0.000 0.467 107 K N 6.706 127.099 120.400 -0.011 0.000 2.183 107 K HA 0.548 4.868 4.320 -0.001 0.000 0.274 107 K C -0.573 175.886 176.600 -0.234 0.000 1.009 107 K CA -0.522 55.754 56.287 -0.018 0.000 0.888 107 K CB 1.066 33.619 32.500 0.088 0.000 1.078 107 K HN 0.658 nan 8.250 nan 0.000 0.459 108 R N 0.222 120.377 120.500 -0.576 0.000 2.947 108 R HA 0.439 4.778 4.340 -0.001 0.000 0.253 108 R C -0.840 175.317 176.300 -0.238 0.000 1.208 108 R CA -1.003 54.833 56.100 -0.440 0.000 1.012 108 R CB 0.212 30.184 30.300 -0.548 0.000 1.267 108 R HN 0.544 nan 8.270 nan 0.000 0.473 109 T N -0.966 113.530 114.554 -0.096 0.000 2.898 109 T HA 0.254 4.604 4.350 -0.001 0.000 0.301 109 T C 0.582 175.391 174.700 0.183 0.000 1.049 109 T CA -0.794 61.337 62.100 0.051 0.000 1.095 109 T CB 0.885 69.775 68.868 0.035 0.000 0.976 109 T HN 0.303 nan 8.240 nan 0.000 0.539 110 V N 1.926 121.979 119.914 0.232 0.000 2.599 110 V HA 0.434 4.554 4.120 -0.001 0.000 0.300 110 V C 0.731 176.977 176.094 0.253 0.000 1.034 110 V CA 0.235 62.713 62.300 0.296 0.000 1.115 110 V CB -0.141 31.802 31.823 0.201 0.000 0.934 110 V HN 1.237 nan 8.190 nan 0.000 0.485 111 A N 4.910 127.924 122.820 0.324 0.000 2.385 111 A HA 0.818 5.138 4.320 -0.001 0.000 0.290 111 A C 0.026 177.735 177.584 0.208 0.000 1.094 111 A CA -0.135 52.040 52.037 0.229 0.000 0.729 111 A CB 1.141 20.262 19.000 0.203 0.000 1.194 111 A HN 1.278 nan 8.150 nan 0.000 0.442 112 A N 4.119 127.019 122.820 0.133 0.000 2.406 112 A HA 0.706 5.026 4.320 -0.001 0.000 0.243 112 A C -2.188 175.382 177.584 -0.024 0.000 1.082 112 A CA -0.992 51.065 52.037 0.033 0.000 0.786 112 A CB -0.265 18.766 19.000 0.052 0.000 1.029 112 A HN 0.606 nan 8.150 nan 0.000 0.495 113 P HA 0.310 nan 4.420 nan 0.000 0.282 113 P C -0.700 176.594 177.300 -0.010 0.000 1.259 113 P CA -0.386 62.706 63.100 -0.014 0.000 0.826 113 P CB 1.382 32.964 31.700 -0.196 0.000 1.064 114 S N 0.348 116.091 115.700 0.072 0.000 2.480 114 S HA 0.381 4.851 4.470 -0.001 0.000 0.286 114 S C -0.038 174.494 174.600 -0.113 0.000 1.180 114 S CA -0.536 57.633 58.200 -0.053 0.000 1.075 114 S CB 0.546 63.797 63.200 0.085 0.000 0.996 114 S HN 0.189 nan 8.310 nan 0.000 0.487 115 V N 4.757 124.451 119.914 -0.367 0.000 2.459 115 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 115 V C -0.959 174.823 176.094 -0.520 0.000 1.029 115 V CA -0.564 61.578 62.300 -0.263 0.000 0.874 115 V CB 0.667 32.380 31.823 -0.183 0.000 0.985 115 V HN 0.735 nan 8.190 nan 0.000 0.438 116 F N 4.322 124.246 119.950 -0.044 0.000 2.577 116 F HA 0.751 5.278 4.527 -0.001 0.000 0.318 116 F C -0.238 175.468 175.800 -0.155 0.000 1.065 116 F CA -0.997 56.918 58.000 -0.142 0.000 0.929 116 F CB 1.997 40.898 39.000 -0.165 0.000 1.237 116 F HN 0.331 nan 8.300 nan 0.000 0.468 117 I N 1.597 122.100 120.570 -0.112 0.000 2.569 117 I HA 0.549 4.719 4.170 -0.001 0.000 0.290 117 I C -1.955 174.034 176.117 -0.212 0.000 1.088 117 I CA -0.567 60.748 61.300 0.025 0.000 1.047 117 I CB 1.463 39.595 38.000 0.220 0.000 1.237 117 I HN 0.439 nan 8.210 nan 0.000 0.421 118 F N 7.673 127.761 119.950 0.230 0.000 2.427 118 F HA 0.589 5.115 4.527 -0.001 0.000 0.348 118 F C -2.270 173.536 175.800 0.010 0.000 1.125 118 F CA -2.076 55.970 58.000 0.075 0.000 0.989 118 F CB 1.254 40.289 39.000 0.058 0.000 1.165 118 F HN 0.238 nan 8.300 nan 0.000 0.442 119 P HA 0.143 nan 4.420 nan 0.000 0.273 119 P C -2.461 174.763 177.300 -0.126 0.000 1.250 119 P CA -0.960 61.936 63.100 -0.341 0.000 0.793 119 P CB 0.002 31.183 31.700 -0.865 0.000 1.011 120 P HA 0.040 nan 4.420 nan 0.000 0.272 120 P C -0.405 176.800 177.300 -0.159 0.000 1.223 120 P CA 0.005 62.969 63.100 -0.226 0.000 0.784 120 P CB 0.399 31.827 31.700 -0.452 0.000 0.923 121 S N 0.674 116.303 115.700 -0.119 0.000 2.603 121 S HA 0.121 4.590 4.470 -0.001 0.000 0.268 121 S C 0.878 175.431 174.600 -0.079 0.000 1.317 121 S CA -0.456 57.695 58.200 -0.083 0.000 1.012 121 S CB 0.419 63.577 63.200 -0.071 0.000 0.926 121 S HN 0.374 nan 8.310 nan 0.000 0.539 122 D N 1.228 121.597 120.400 -0.051 0.000 2.144 122 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 122 D C 2.010 178.288 176.300 -0.037 0.000 0.978 122 D CA 1.315 55.293 54.000 -0.036 0.000 0.833 122 D CB -0.155 40.634 40.800 -0.019 0.000 0.961 122 D HN 0.842 nan 8.370 nan 0.000 0.470 123 E N 1.217 121.393 120.200 -0.040 0.000 2.077 123 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 123 E C 2.036 178.610 176.600 -0.045 0.000 0.989 123 E CA 0.813 57.191 56.400 -0.037 0.000 0.800 123 E CB -0.532 29.146 29.700 -0.037 0.000 0.746 123 E HN 0.396 nan 8.360 nan 0.000 0.452 124 Q N 0.957 120.720 119.800 -0.061 0.000 2.049 124 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 124 Q C 2.577 178.534 176.000 -0.072 0.000 0.971 124 Q CA 0.714 56.474 55.803 -0.071 0.000 0.833 124 Q CB -0.028 28.653 28.738 -0.095 0.000 0.896 124 Q HN 0.282 nan 8.270 nan 0.000 0.434 125 L N 1.346 122.520 121.223 -0.083 0.000 2.013 125 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 125 L C 2.600 179.452 176.870 -0.030 0.000 1.073 125 L CA 2.074 56.874 54.840 -0.067 0.000 0.753 125 L CB -0.663 41.363 42.059 -0.055 0.000 0.890 125 L HN 0.330 nan 8.230 nan 0.000 0.432 126 K N -0.794 119.592 120.400 -0.024 0.000 2.360 126 K HA -0.085 4.234 4.320 -0.001 0.000 0.201 126 K C 1.591 178.182 176.600 -0.015 0.000 1.046 126 K CA 1.516 57.795 56.287 -0.013 0.000 0.945 126 K CB -0.219 32.274 32.500 -0.012 0.000 0.750 126 K HN 0.098 nan 8.250 nan 0.000 0.464 127 S N 0.120 115.806 115.700 -0.024 0.000 2.593 127 S HA 0.168 4.637 4.470 -0.001 0.000 0.217 127 S C 1.089 175.677 174.600 -0.020 0.000 0.966 127 S CA 0.325 58.512 58.200 -0.023 0.000 0.914 127 S CB 0.526 63.708 63.200 -0.029 0.000 0.776 127 S HN 0.729 nan 8.310 nan 0.000 0.523 128 G N 1.083 109.872 108.800 -0.018 0.000 2.157 128 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.239 128 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.239 128 G C 0.079 174.968 174.900 -0.017 0.000 0.982 128 G CA 0.155 45.249 45.100 -0.010 0.000 0.650 128 G HN 0.472 nan 8.290 nan 0.000 0.527 129 T N -0.192 114.337 114.554 -0.041 0.000 2.909 129 T HA 0.785 5.135 4.350 -0.001 0.000 0.299 129 T C -0.410 174.215 174.700 -0.124 0.000 1.073 129 T CA 0.299 62.363 62.100 -0.061 0.000 0.999 129 T CB 2.104 70.939 68.868 -0.056 0.000 1.098 129 T HN 1.540 nan 8.240 nan 0.000 0.477 130 A N 1.736 124.454 122.820 -0.170 0.000 2.335 130 A HA 0.762 5.081 4.320 -0.001 0.000 0.304 130 A C -0.377 177.036 177.584 -0.286 0.000 1.118 130 A CA -0.651 51.176 52.037 -0.350 0.000 0.757 130 A CB 1.050 19.643 19.000 -0.678 0.000 1.188 130 A HN 0.630 nan 8.150 nan 0.000 0.460 131 S N 0.994 116.542 115.700 -0.254 0.000 2.478 131 S HA 0.599 5.068 4.470 -0.001 0.000 0.312 131 S C -0.382 174.122 174.600 -0.160 0.000 1.094 131 S CA -0.471 57.619 58.200 -0.183 0.000 1.081 131 S CB 1.492 64.624 63.200 -0.113 0.000 1.007 131 S HN 0.619 nan 8.310 nan 0.000 0.475 132 V N 3.693 123.510 119.914 -0.163 0.000 2.435 132 V HA 0.533 4.652 4.120 -0.001 0.000 0.290 132 V C -0.318 175.860 176.094 0.139 0.000 1.030 132 V CA -0.675 61.624 62.300 -0.001 0.000 0.881 132 V CB 1.633 33.428 31.823 -0.047 0.000 0.983 132 V HN 0.645 nan 8.190 nan 0.000 0.445 133 V N 3.719 123.864 119.914 0.385 0.000 2.459 133 V HA 0.414 4.534 4.120 -0.001 0.000 0.295 133 V C -0.231 176.249 176.094 0.644 0.000 1.029 133 V CA -0.462 62.132 62.300 0.490 0.000 0.874 133 V CB 1.772 33.799 31.823 0.340 0.000 0.985 133 V HN 1.026 nan 8.190 nan 0.000 0.438 134 c N 6.999 125.953 118.600 0.590 0.000 2.345 134 c HA 0.791 5.361 4.570 -0.001 0.000 0.323 134 c C -0.596 173.660 174.090 0.276 0.000 1.276 134 c CA -0.605 55.908 56.329 0.308 0.000 1.543 134 c CB 0.449 42.892 42.510 -0.111 0.000 2.211 134 c HN 0.826 nan 8.230 nan 0.000 0.493 135 L N 6.740 128.147 121.223 0.307 0.000 2.313 135 L HA 0.772 5.112 4.340 -0.001 0.000 0.283 135 L C -1.245 175.816 176.870 0.319 0.000 1.013 135 L CA -0.164 54.874 54.840 0.329 0.000 0.816 135 L CB 1.409 43.711 42.059 0.404 0.000 1.236 135 L HN 0.587 nan 8.230 nan 0.000 0.419 136 L N 5.373 126.758 121.223 0.271 0.000 2.318 136 L HA 0.523 4.863 4.340 -0.001 0.000 0.277 136 L C -0.402 176.721 176.870 0.421 0.000 1.008 136 L CA -0.113 54.879 54.840 0.254 0.000 0.846 136 L CB 0.959 43.065 42.059 0.079 0.000 1.220 136 L HN 0.561 nan 8.230 nan 0.000 0.423 137 N N 3.374 122.319 118.700 0.410 0.000 2.421 137 N HA 0.341 5.080 4.740 -0.001 0.000 0.285 137 N C -0.576 175.107 175.510 0.288 0.000 1.027 137 N CA -0.289 52.962 53.050 0.336 0.000 0.918 137 N CB 0.911 39.598 38.487 0.333 0.000 1.152 137 N HN 0.405 nan 8.380 nan 0.000 0.485 138 N N 1.777 120.559 118.700 0.137 0.000 2.614 138 N HA -0.234 4.506 4.740 -0.001 0.000 0.276 138 N C -1.042 174.535 175.510 0.111 0.000 1.119 138 N CA 0.865 53.941 53.050 0.043 0.000 0.742 138 N CB -1.534 36.991 38.487 0.063 0.000 0.900 138 N HN 0.445 nan 8.380 nan 0.000 0.549 139 F N -1.219 118.782 119.950 0.085 0.000 2.639 139 F HA 0.863 5.389 4.527 -0.001 0.000 0.339 139 F C -0.491 175.467 175.800 0.264 0.000 1.071 139 F CA -1.415 56.600 58.000 0.026 0.000 0.994 139 F CB 1.349 40.161 39.000 -0.314 0.000 1.341 139 F HN 0.062 nan 8.300 nan 0.000 0.498 140 Y N 1.429 121.992 120.300 0.439 0.000 2.474 140 Y HA 0.442 4.991 4.550 -0.001 0.000 0.326 140 Y C -2.974 173.228 175.900 0.503 0.000 1.160 140 Y CA -2.151 56.215 58.100 0.443 0.000 1.056 140 Y CB 2.224 40.830 38.460 0.243 0.000 1.330 140 Y HN 0.530 nan 8.280 nan 0.000 0.447 141 P HA 0.107 nan 4.420 nan 0.000 0.274 141 P C -0.028 177.212 177.300 -0.100 0.000 1.260 141 P CA 0.019 62.626 63.100 -0.823 0.000 0.793 141 P CB 0.951 32.306 31.700 -0.575 0.000 1.048 142 R N -0.096 120.177 120.500 -0.379 0.000 2.120 142 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 142 R C 0.174 176.521 176.300 0.078 0.000 1.123 142 R CA 1.135 57.008 56.100 -0.378 0.000 0.975 142 R CB -0.896 28.707 30.300 -1.163 0.000 0.866 142 R HN 0.293 nan 8.270 nan 0.000 0.446 143 E N 0.980 121.143 120.200 -0.061 0.000 2.417 143 E HA 0.322 4.672 4.350 -0.001 0.000 0.261 143 E C -0.814 175.764 176.600 -0.037 0.000 1.000 143 E CA 0.897 57.257 56.400 -0.066 0.000 0.919 143 E CB 1.263 30.882 29.700 -0.134 0.000 0.955 143 E HN 0.508 nan 8.360 nan 0.000 0.455 144 A N 3.362 126.148 122.820 -0.057 0.000 2.604 144 A HA 0.608 4.927 4.320 -0.001 0.000 0.295 144 A C -1.167 176.351 177.584 -0.111 0.000 1.067 144 A CA -0.884 51.083 52.037 -0.117 0.000 0.683 144 A CB 1.532 20.315 19.000 -0.362 0.000 1.281 144 A HN 0.414 nan 8.150 nan 0.000 0.407 145 K N 1.427 121.757 120.400 -0.117 0.000 2.345 145 K HA 0.705 5.024 4.320 -0.001 0.000 0.255 145 K C -1.690 174.837 176.600 -0.122 0.000 0.934 145 K CA -0.431 55.798 56.287 -0.096 0.000 0.801 145 K CB 1.861 34.312 32.500 -0.081 0.000 1.137 145 K HN 0.502 nan 8.250 nan 0.000 0.424 146 V N 3.990 123.835 119.914 -0.115 0.000 2.540 146 V HA 0.356 4.475 4.120 -0.001 0.000 0.302 146 V C -0.811 175.184 176.094 -0.165 0.000 1.035 146 V CA -0.765 61.425 62.300 -0.184 0.000 0.873 146 V CB 1.723 33.422 31.823 -0.207 0.000 0.992 146 V HN 0.803 nan 8.190 nan 0.000 0.428 147 Q N 2.885 122.554 119.800 -0.219 0.000 2.310 147 Q HA 0.385 4.724 4.340 -0.001 0.000 0.270 147 Q C -1.660 174.242 176.000 -0.164 0.000 1.025 147 Q CA -0.457 55.274 55.803 -0.121 0.000 0.772 147 Q CB 2.523 31.219 28.738 -0.070 0.000 1.253 147 Q HN 0.738 nan 8.270 nan 0.000 0.450 148 W N 2.909 124.207 121.300 -0.004 0.000 2.316 148 W HA 0.344 5.003 4.660 -0.001 0.000 0.311 148 W C 0.055 176.550 176.519 -0.040 0.000 1.217 148 W CA -0.271 57.073 57.345 -0.001 0.000 1.199 148 W CB 0.944 30.422 29.460 0.030 0.000 1.202 148 W HN 0.185 nan 8.180 nan 0.000 0.528 149 K N 3.114 123.628 120.400 0.192 0.000 2.471 149 K HA 0.486 4.805 4.320 -0.001 0.000 0.252 149 K C -1.060 175.504 176.600 -0.061 0.000 0.938 149 K CA -1.033 55.271 56.287 0.029 0.000 0.796 149 K CB 2.063 34.546 32.500 -0.028 0.000 1.161 149 K HN 0.309 nan 8.250 nan 0.000 0.425 150 V N -0.595 119.196 119.914 -0.206 0.000 2.409 150 V HA 0.384 4.503 4.120 -0.001 0.000 0.291 150 V C -0.202 175.642 176.094 -0.417 0.000 1.020 150 V CA -0.676 61.330 62.300 -0.490 0.000 0.848 150 V CB 1.322 32.706 31.823 -0.731 0.000 0.990 150 V HN 0.833 nan 8.190 nan 0.000 0.430 151 D N 3.170 123.354 120.400 -0.361 0.000 2.811 151 D HA -0.291 4.349 4.640 -0.001 0.000 0.231 151 D C 0.919 177.129 176.300 -0.150 0.000 1.157 151 D CA 1.603 55.477 54.000 -0.211 0.000 0.716 151 D CB -1.320 39.383 40.800 -0.161 0.000 1.077 151 D HN 1.261 nan 8.370 nan 0.000 0.428 152 N N -2.541 116.073 118.700 -0.142 0.000 2.878 152 N HA -0.283 4.457 4.740 -0.001 0.000 0.247 152 N C -0.260 175.197 175.510 -0.087 0.000 1.021 152 N CA 0.733 53.725 53.050 -0.096 0.000 0.873 152 N CB -0.630 37.813 38.487 -0.072 0.000 1.128 152 N HN 0.419 nan 8.380 nan 0.000 0.571 153 A N 1.071 123.822 122.820 -0.114 0.000 2.260 153 A HA 0.495 4.815 4.320 -0.001 0.000 0.314 153 A C 0.171 177.713 177.584 -0.070 0.000 1.257 153 A CA -0.494 51.488 52.037 -0.091 0.000 0.871 153 A CB 1.029 19.961 19.000 -0.114 0.000 1.166 153 A HN 0.306 nan 8.150 nan 0.000 0.522 154 L N 2.755 123.957 121.223 -0.036 0.000 2.499 154 L HA 0.135 4.474 4.340 -0.001 0.000 0.273 154 L C -0.314 176.562 176.870 0.010 0.000 1.195 154 L CA 0.536 55.374 54.840 -0.003 0.000 0.882 154 L CB 0.566 42.624 42.059 -0.002 0.000 1.133 154 L HN 0.698 nan 8.230 nan 0.000 0.483 155 Q N 3.474 123.308 119.800 0.056 0.000 2.221 155 Q HA 0.512 4.852 4.340 -0.001 0.000 0.242 155 Q C -0.441 175.602 176.000 0.071 0.000 0.940 155 Q CA -0.343 55.496 55.803 0.059 0.000 0.896 155 Q CB 1.798 30.596 28.738 0.101 0.000 1.226 155 Q HN 0.748 nan 8.270 nan 0.000 0.463 156 S N -2.343 113.386 115.700 0.048 0.000 2.543 156 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 156 S C 0.329 174.950 174.600 0.034 0.000 1.152 156 S CA -0.179 58.049 58.200 0.047 0.000 0.910 156 S CB 1.496 64.715 63.200 0.032 0.000 1.105 156 S HN 0.965 nan 8.310 nan 0.000 0.465 157 G N 2.515 111.338 108.800 0.038 0.000 2.162 157 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 157 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 157 G C 0.129 175.039 174.900 0.016 0.000 0.976 157 G CA 0.448 45.564 45.100 0.027 0.000 0.655 157 G HN 1.415 nan 8.290 nan 0.000 0.533 158 N N -0.936 117.769 118.700 0.009 0.000 2.299 158 N HA 0.386 5.126 4.740 -0.001 0.000 0.246 158 N C 0.233 175.706 175.510 -0.061 0.000 1.254 158 N CA 0.210 53.246 53.050 -0.024 0.000 0.879 158 N CB 0.894 39.361 38.487 -0.033 0.000 1.214 158 N HN 0.647 nan 8.380 nan 0.000 0.510 159 S N -0.168 115.526 115.700 -0.009 0.000 2.595 159 S HA 0.597 5.066 4.470 -0.001 0.000 0.281 159 S C -1.309 173.339 174.600 0.080 0.000 1.117 159 S CA -0.638 57.571 58.200 0.014 0.000 0.873 159 S CB 2.537 65.802 63.200 0.109 0.000 1.108 159 S HN 0.111 nan 8.310 nan 0.000 0.477 160 Q N 0.503 120.364 119.800 0.101 0.000 2.421 160 Q HA 0.654 4.994 4.340 -0.001 0.000 0.280 160 Q C -1.292 174.789 176.000 0.137 0.000 1.085 160 Q CA -0.703 55.159 55.803 0.098 0.000 0.807 160 Q CB 2.384 31.159 28.738 0.062 0.000 1.405 160 Q HN 0.884 nan 8.270 nan 0.000 0.419 161 E N -0.777 119.493 120.200 0.118 0.000 2.429 161 E HA 0.855 5.204 4.350 -0.001 0.000 0.276 161 E C -1.290 175.368 176.600 0.097 0.000 0.953 161 E CA -1.051 55.425 56.400 0.126 0.000 0.787 161 E CB 1.937 31.717 29.700 0.134 0.000 1.307 161 E HN 0.493 nan 8.360 nan 0.000 0.458 162 S N 0.215 115.977 115.700 0.103 0.000 2.541 162 S HA 0.634 5.103 4.470 -0.001 0.000 0.271 162 S C -1.062 173.604 174.600 0.111 0.000 1.133 162 S CA -0.777 57.477 58.200 0.089 0.000 0.876 162 S CB 1.613 64.858 63.200 0.075 0.000 1.105 162 S HN 0.413 nan 8.310 nan 0.000 0.470 163 V N 2.186 122.162 119.914 0.105 0.000 2.628 163 V HA 0.564 4.684 4.120 -0.001 0.000 0.306 163 V C 0.576 176.745 176.094 0.125 0.000 1.045 163 V CA -0.590 61.790 62.300 0.133 0.000 0.905 163 V CB 1.947 33.839 31.823 0.115 0.000 0.997 163 V HN 1.093 nan 8.190 nan 0.000 0.436 164 T N 3.363 118.001 114.554 0.139 0.000 2.726 164 T HA 0.188 4.537 4.350 -0.001 0.000 0.294 164 T C 0.293 175.097 174.700 0.174 0.000 1.013 164 T CA -0.455 61.714 62.100 0.115 0.000 0.996 164 T CB 0.381 69.289 68.868 0.067 0.000 1.016 164 T HN 0.877 nan 8.240 nan 0.000 0.529 165 E N 0.876 121.139 120.200 0.105 0.000 2.385 165 E HA 0.125 4.475 4.350 -0.001 0.000 0.254 165 E C -0.136 176.459 176.600 -0.007 0.000 1.228 165 E CA -0.688 55.778 56.400 0.110 0.000 0.956 165 E CB 0.480 30.211 29.700 0.052 0.000 1.116 165 E HN 0.586 nan 8.360 nan 0.000 0.507 166 Q N 0.270 119.992 119.800 -0.130 0.000 2.352 166 Q HA 0.022 4.362 4.340 -0.001 0.000 0.260 166 Q C -0.896 174.936 176.000 -0.281 0.000 0.976 166 Q CA -0.112 55.380 55.803 -0.518 0.000 0.881 166 Q CB 0.720 29.208 28.738 -0.417 0.000 1.235 166 Q HN 0.454 nan 8.270 nan 0.000 0.419 167 D N 0.721 120.936 120.400 -0.308 0.000 2.383 167 D HA -0.012 4.628 4.640 -0.001 0.000 0.252 167 D C 0.782 177.006 176.300 -0.127 0.000 1.166 167 D CA 0.258 54.157 54.000 -0.169 0.000 0.879 167 D CB 0.907 41.616 40.800 -0.151 0.000 1.164 167 D HN 0.557 nan 8.370 nan 0.000 0.462 168 S N 3.124 118.778 115.700 -0.075 0.000 2.507 168 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 168 S C 1.224 175.801 174.600 -0.039 0.000 0.988 168 S CA 0.667 58.840 58.200 -0.045 0.000 0.944 168 S CB -0.022 63.166 63.200 -0.019 0.000 0.762 168 S HN 0.501 nan 8.310 nan 0.000 0.526 169 K N 1.175 121.545 120.400 -0.049 0.000 2.161 169 K HA 0.078 4.398 4.320 -0.001 0.000 0.205 169 K C 0.987 177.555 176.600 -0.052 0.000 1.035 169 K CA 1.089 57.353 56.287 -0.039 0.000 0.970 169 K CB -0.087 32.395 32.500 -0.029 0.000 0.866 169 K HN 0.530 nan 8.250 nan 0.000 0.461 170 D N -0.610 119.749 120.400 -0.067 0.000 2.395 170 D HA 0.078 4.718 4.640 -0.001 0.000 0.213 170 D C -0.247 175.982 176.300 -0.119 0.000 1.110 170 D CA -0.115 53.840 54.000 -0.075 0.000 0.835 170 D CB 0.592 41.361 40.800 -0.050 0.000 0.965 170 D HN -0.095 nan 8.370 nan 0.000 0.505 171 S N -0.846 114.764 115.700 -0.150 0.000 3.402 171 S HA -0.217 4.252 4.470 -0.001 0.000 0.329 171 S C 0.711 175.155 174.600 -0.261 0.000 1.194 171 S CA 1.205 59.275 58.200 -0.218 0.000 0.951 171 S CB -2.607 60.456 63.200 -0.228 0.000 0.975 171 S HN 0.843 nan 8.310 nan 0.000 0.574 172 T N -1.644 112.775 114.554 -0.225 0.000 2.884 172 T HA 0.756 5.106 4.350 -0.001 0.000 0.277 172 T C -0.262 174.172 174.700 -0.443 0.000 0.976 172 T CA -0.600 61.394 62.100 -0.176 0.000 0.956 172 T CB 0.981 69.800 68.868 -0.081 0.000 1.113 172 T HN 0.185 nan 8.240 nan 0.000 0.554 173 Y N -1.190 118.870 120.300 -0.399 0.000 2.602 173 Y HA 0.674 5.223 4.550 -0.001 0.000 0.342 173 Y C 0.312 175.732 175.900 -0.799 0.000 1.029 173 Y CA -0.917 56.849 58.100 -0.557 0.000 1.080 173 Y CB 2.713 40.761 38.460 -0.686 0.000 1.284 173 Y HN 0.778 nan 8.280 nan 0.000 0.485 174 S N 1.397 116.965 115.700 -0.220 0.000 2.569 174 S HA 0.733 5.203 4.470 -0.001 0.000 0.280 174 S C -1.836 172.909 174.600 0.242 0.000 1.111 174 S CA -0.765 57.455 58.200 0.033 0.000 0.887 174 S CB 1.991 65.233 63.200 0.071 0.000 1.095 174 S HN 0.566 nan 8.310 nan 0.000 0.476 175 L N 1.446 122.914 121.223 0.409 0.000 2.409 175 L HA 0.817 5.157 4.340 -0.001 0.000 0.262 175 L C -1.041 175.967 176.870 0.231 0.000 0.992 175 L CA -0.186 54.842 54.840 0.314 0.000 0.817 175 L CB 2.129 44.406 42.059 0.363 0.000 1.350 175 L HN 0.668 nan 8.230 nan 0.000 0.411 176 S N 2.316 118.127 115.700 0.186 0.000 2.605 176 S HA 0.615 5.084 4.470 -0.001 0.000 0.308 176 S C -1.143 173.576 174.600 0.198 0.000 1.113 176 S CA -0.369 57.943 58.200 0.186 0.000 1.049 176 S CB 1.566 64.856 63.200 0.149 0.000 1.001 176 S HN 0.660 nan 8.310 nan 0.000 0.480 177 S N 3.244 119.100 115.700 0.260 0.000 2.473 177 S HA 0.710 5.180 4.470 -0.001 0.000 0.307 177 S C -0.873 174.027 174.600 0.500 0.000 1.094 177 S CA -0.354 58.062 58.200 0.360 0.000 1.070 177 S CB 1.215 64.637 63.200 0.370 0.000 1.019 177 S HN 0.742 nan 8.310 nan 0.000 0.480 178 T N 4.983 119.740 114.554 0.339 0.000 2.786 178 T HA 0.416 4.766 4.350 -0.001 0.000 0.283 178 T C -0.926 173.722 174.700 -0.087 0.000 0.992 178 T CA -0.384 61.811 62.100 0.159 0.000 0.954 178 T CB 0.959 69.872 68.868 0.075 0.000 0.934 178 T HN 0.515 nan 8.240 nan 0.000 0.440 179 L N 4.460 125.387 121.223 -0.494 0.000 2.255 179 L HA 0.557 4.897 4.340 -0.001 0.000 0.289 179 L C -0.303 176.339 176.870 -0.381 0.000 1.046 179 L CA 0.218 54.604 54.840 -0.757 0.000 0.816 179 L CB 0.682 41.766 42.059 -1.625 0.000 1.197 179 L HN 0.551 nan 8.230 nan 0.000 0.427 180 T N 6.573 120.996 114.554 -0.219 0.000 2.770 180 T HA 0.643 4.993 4.350 -0.001 0.000 0.283 180 T C -0.163 174.490 174.700 -0.079 0.000 0.988 180 T CA -0.344 61.675 62.100 -0.135 0.000 0.957 180 T CB 0.872 69.688 68.868 -0.087 0.000 0.930 180 T HN 0.452 nan 8.240 nan 0.000 0.443 181 L N 1.668 122.862 121.223 -0.049 0.000 2.256 181 L HA 0.691 5.030 4.340 -0.001 0.000 0.261 181 L C 0.588 177.471 176.870 0.021 0.000 1.022 181 L CA -1.279 53.577 54.840 0.028 0.000 0.828 181 L CB 1.903 44.044 42.059 0.137 0.000 1.374 181 L HN 0.659 nan 8.230 nan 0.000 0.436 182 S N -1.099 114.634 115.700 0.055 0.000 2.610 182 S HA 0.191 4.660 4.470 -0.001 0.000 0.273 182 S C 0.678 175.324 174.600 0.077 0.000 1.274 182 S CA -0.635 57.590 58.200 0.041 0.000 1.023 182 S CB 1.546 64.770 63.200 0.041 0.000 0.962 182 S HN 0.709 nan 8.310 nan 0.000 0.523 183 K N 1.095 121.527 120.400 0.052 0.000 2.218 183 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 183 K C 2.016 178.698 176.600 0.136 0.000 1.046 183 K CA 1.424 57.766 56.287 0.091 0.000 0.933 183 K CB -0.751 31.778 32.500 0.048 0.000 0.728 183 K HN 0.785 nan 8.250 nan 0.000 0.454 184 A N 1.469 124.343 122.820 0.089 0.000 1.855 184 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 184 A C 1.655 179.284 177.584 0.075 0.000 1.191 184 A CA 1.866 53.944 52.037 0.068 0.000 0.613 184 A CB -0.527 18.498 19.000 0.041 0.000 0.829 184 A HN 0.351 nan 8.150 nan 0.000 0.442 185 D N -1.632 118.832 120.400 0.106 0.000 2.144 185 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 185 D C 1.627 178.064 176.300 0.229 0.000 0.984 185 D CA 1.421 55.501 54.000 0.134 0.000 0.834 185 D CB -0.488 40.412 40.800 0.166 0.000 0.955 185 D HN 0.649 nan 8.370 nan 0.000 0.465 186 Y N 1.502 121.891 120.300 0.149 0.000 2.333 186 Y HA -0.120 4.430 4.550 -0.001 0.000 0.290 186 Y C 1.549 177.574 175.900 0.207 0.000 1.144 186 Y CA 1.278 59.508 58.100 0.218 0.000 1.228 186 Y CB 0.177 38.660 38.460 0.039 0.000 0.985 186 Y HN -0.044 nan 8.280 nan 0.000 0.542 187 E N -0.204 120.022 120.200 0.043 0.000 2.489 187 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 187 E C 1.014 177.534 176.600 -0.132 0.000 1.057 187 E CA 0.088 56.451 56.400 -0.062 0.000 0.866 187 E CB 0.161 29.878 29.700 0.029 0.000 0.916 187 E HN 0.440 nan 8.360 nan 0.000 0.500 188 K N 0.666 120.917 120.400 -0.249 0.000 2.410 188 K HA 0.115 4.435 4.320 -0.001 0.000 0.200 188 K C -0.183 175.948 176.600 -0.782 0.000 1.023 188 K CA 0.235 56.239 56.287 -0.471 0.000 1.149 188 K CB 0.404 32.581 32.500 -0.538 0.000 0.859 188 K HN 0.103 nan 8.250 nan 0.000 0.514 189 H N -0.255 118.777 119.070 -0.064 0.000 3.016 189 H HA 0.155 4.711 4.556 -0.001 0.000 0.362 189 H C 0.290 175.557 175.328 -0.101 0.000 1.233 189 H CA -0.643 55.322 56.048 -0.139 0.000 1.124 189 H CB 1.755 31.332 29.762 -0.309 0.000 1.850 189 H HN -0.079 nan 8.280 nan 0.000 0.549 190 K N -0.158 120.238 120.400 -0.006 0.000 2.424 190 K HA 0.268 4.588 4.320 -0.001 0.000 0.198 190 K C -0.206 176.385 176.600 -0.015 0.000 1.190 190 K CA 0.197 56.498 56.287 0.023 0.000 0.935 190 K CB 0.889 33.397 32.500 0.014 0.000 1.087 190 K HN 0.062 nan 8.250 nan 0.000 0.524 191 V N 3.118 122.920 119.914 -0.187 0.000 2.311 191 V HA 0.284 4.404 4.120 -0.001 0.000 0.275 191 V C -1.421 174.394 176.094 -0.465 0.000 1.022 191 V CA -0.657 61.504 62.300 -0.231 0.000 0.830 191 V CB 0.083 31.810 31.823 -0.159 0.000 1.012 191 V HN 0.115 nan 8.190 nan 0.000 0.452 192 Y N 3.336 123.374 120.300 -0.437 0.000 2.342 192 Y HA 0.730 5.280 4.550 -0.001 0.000 0.338 192 Y C 0.460 176.207 175.900 -0.254 0.000 0.965 192 Y CA -0.366 57.508 58.100 -0.375 0.000 1.159 192 Y CB 1.749 39.859 38.460 -0.582 0.000 1.157 192 Y HN 0.685 nan 8.280 nan 0.000 0.486 193 A N 2.053 124.908 122.820 0.059 0.000 2.401 193 A HA 0.703 5.022 4.320 -0.001 0.000 0.310 193 A C -1.371 176.223 177.584 0.016 0.000 1.075 193 A CA -0.734 51.322 52.037 0.032 0.000 0.746 193 A CB 1.180 20.153 19.000 -0.044 0.000 1.277 193 A HN 0.822 nan 8.150 nan 0.000 0.425 194 c N 1.736 120.226 118.600 -0.183 0.000 2.301 194 c HA 0.676 5.246 4.570 -0.001 0.000 0.323 194 c C -0.250 173.650 174.090 -0.316 0.000 1.265 194 c CA -0.375 55.642 56.329 -0.520 0.000 1.503 194 c CB -0.288 41.820 42.510 -0.670 0.000 2.195 194 c HN 0.903 nan 8.230 nan 0.000 0.477 195 E N 4.727 124.754 120.200 -0.288 0.000 2.134 195 E HA 0.575 4.924 4.350 -0.001 0.000 0.278 195 E C -1.220 175.261 176.600 -0.198 0.000 0.959 195 E CA -0.313 55.972 56.400 -0.191 0.000 0.783 195 E CB 1.388 31.008 29.700 -0.134 0.000 1.095 195 E HN 0.640 nan 8.360 nan 0.000 0.399 196 V N 3.959 123.771 119.914 -0.171 0.000 2.483 196 V HA 0.395 4.514 4.120 -0.001 0.000 0.295 196 V C 0.048 176.071 176.094 -0.118 0.000 1.035 196 V CA -0.530 61.672 62.300 -0.163 0.000 0.896 196 V CB 1.762 33.480 31.823 -0.175 0.000 0.986 196 V HN 0.851 nan 8.190 nan 0.000 0.447 197 T N 1.253 115.743 114.554 -0.108 0.000 2.848 197 T HA 0.692 5.042 4.350 -0.001 0.000 0.285 197 T C -0.918 173.756 174.700 -0.044 0.000 0.995 197 T CA -0.600 61.456 62.100 -0.075 0.000 0.970 197 T CB 1.678 70.498 68.868 -0.080 0.000 0.976 197 T HN 0.836 nan 8.240 nan 0.000 0.441 198 H N 1.369 120.353 119.070 -0.142 0.000 3.042 198 H HA 0.274 4.829 4.556 -0.001 0.000 0.346 198 H C 0.335 175.611 175.328 -0.086 0.000 1.294 198 H CA -0.463 55.494 56.048 -0.151 0.000 1.141 198 H CB 2.417 32.047 29.762 -0.221 0.000 1.872 198 H HN 0.792 nan 8.280 nan 0.000 0.541 199 Q N 1.770 121.175 119.800 -0.658 0.000 2.181 199 Q HA -0.070 4.269 4.340 -0.001 0.000 0.205 199 Q C 1.392 177.381 176.000 -0.018 0.000 0.980 199 Q CA 1.859 57.486 55.803 -0.293 0.000 0.862 199 Q CB -0.200 28.334 28.738 -0.340 0.000 0.905 199 Q HN 0.771 nan 8.270 nan 0.000 0.429 200 G N -0.214 108.729 108.800 0.237 0.000 2.920 200 G HA2 0.129 4.088 3.960 -0.001 0.000 0.208 200 G HA3 0.129 4.088 3.960 -0.001 0.000 0.208 200 G C 0.157 175.128 174.900 0.118 0.000 1.159 200 G CA -0.138 45.089 45.100 0.211 0.000 0.784 200 G HN 0.141 nan 8.290 nan 0.000 0.535 201 L N 0.886 122.162 121.223 0.089 0.000 2.322 201 L HA 0.278 4.618 4.340 -0.001 0.000 0.281 201 L C 1.495 178.368 176.870 0.005 0.000 1.014 201 L CA -0.625 54.235 54.840 0.032 0.000 0.815 201 L CB 2.157 44.225 42.059 0.016 0.000 1.247 201 L HN 0.113 nan 8.230 nan 0.000 0.421 202 S N -0.022 115.677 115.700 -0.002 0.000 2.489 202 S HA 0.037 4.506 4.470 -0.001 0.000 0.228 202 S C 0.593 175.182 174.600 -0.019 0.000 0.995 202 S CA 0.339 58.533 58.200 -0.010 0.000 0.934 202 S CB -0.111 63.084 63.200 -0.007 0.000 0.771 202 S HN 0.735 nan 8.310 nan 0.000 0.522 203 S N -0.330 115.357 115.700 -0.023 0.000 2.567 203 S HA 0.605 5.074 4.470 -0.001 0.000 0.270 203 S C -3.543 171.034 174.600 -0.038 0.000 1.152 203 S CA -1.476 56.705 58.200 -0.031 0.000 0.835 203 S CB 0.391 63.574 63.200 -0.029 0.000 1.115 203 S HN -0.006 nan 8.310 nan 0.000 0.459 204 P HA 0.168 nan 4.420 nan 0.000 0.261 204 P C -0.987 176.275 177.300 -0.064 0.000 1.173 204 P CA -0.083 62.981 63.100 -0.059 0.000 0.760 204 P CB 0.270 31.933 31.700 -0.062 0.000 0.783 205 V N 4.560 124.427 119.914 -0.078 0.000 2.394 205 V HA 0.291 4.411 4.120 -0.001 0.000 0.282 205 V C 0.441 176.474 176.094 -0.102 0.000 1.031 205 V CA 0.043 62.292 62.300 -0.086 0.000 0.881 205 V CB 1.623 33.389 31.823 -0.095 0.000 0.982 205 V HN 0.497 nan 8.190 nan 0.000 0.451 206 T N 5.741 120.240 114.554 -0.091 0.000 2.807 206 T HA 0.490 4.840 4.350 -0.001 0.000 0.279 206 T C -0.462 174.187 174.700 -0.085 0.000 0.993 206 T CA -0.757 61.286 62.100 -0.095 0.000 0.970 206 T CB 1.107 69.929 68.868 -0.076 0.000 0.950 206 T HN 0.404 nan 8.240 nan 0.000 0.441 207 K N 2.522 122.868 120.400 -0.089 0.000 2.345 207 K HA 0.737 5.057 4.320 -0.001 0.000 0.255 207 K C -0.486 176.113 176.600 -0.003 0.000 0.934 207 K CA -0.611 55.642 56.287 -0.055 0.000 0.801 207 K CB 2.074 34.527 32.500 -0.079 0.000 1.137 207 K HN 0.850 nan 8.250 nan 0.000 0.424 208 S N 1.295 117.024 115.700 0.047 0.000 2.688 208 S HA 0.822 5.291 4.470 -0.001 0.000 0.275 208 S C -1.016 173.703 174.600 0.199 0.000 1.175 208 S CA -0.895 57.350 58.200 0.075 0.000 0.818 208 S CB 1.372 64.564 63.200 -0.015 0.000 1.157 208 S HN 0.488 nan 8.310 nan 0.000 0.482 209 F N -0.680 119.351 119.950 0.134 0.000 2.711 209 F HA 0.689 5.216 4.527 -0.001 0.000 0.313 209 F C -0.068 175.829 175.800 0.161 0.000 1.141 209 F CA -1.088 56.987 58.000 0.126 0.000 0.941 209 F CB 0.385 39.462 39.000 0.129 0.000 1.349 209 F HN 0.468 nan 8.300 nan 0.000 0.464 210 N N 0.492 119.450 118.700 0.431 0.000 2.426 210 N HA 0.298 5.038 4.740 -0.001 0.000 0.205 210 N C -0.385 175.390 175.510 0.442 0.000 1.040 210 N CA 0.500 53.723 53.050 0.288 0.000 0.990 210 N CB 0.089 38.681 38.487 0.175 0.000 1.215 210 N HN 0.649 nan 8.380 nan 0.000 0.491 211 R N -0.131 120.605 120.500 0.395 0.000 2.111 211 R HA 0.083 4.423 4.340 -0.001 0.000 0.159 211 R C -0.759 175.640 176.300 0.165 0.000 1.052 211 R CA -0.192 56.092 56.100 0.306 0.000 0.688 211 R CB -0.654 29.783 30.300 0.229 0.000 1.338 211 R HN 0.256 nan 8.270 nan 0.000 0.346 212 G N 0.492 109.369 108.800 0.129 0.000 2.462 212 G HA2 0.621 4.580 3.960 -0.001 0.000 0.319 212 G HA3 0.621 4.580 3.960 -0.001 0.000 0.319 212 G C -0.224 174.705 174.900 0.048 0.000 1.171 212 G CA 0.041 45.188 45.100 0.078 0.000 0.920 212 G HN 0.197 nan 8.290 nan 0.000 0.499 213 E N 0.000 120.223 120.200 0.038 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.416 56.400 0.026 0.000 0.976 213 E CB 0.000 29.708 29.700 0.014 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440