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 1dcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSNVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 2 S N 0.600 116.300 115.700 0.001 0.000 3.208 2 S HA 0.588 5.058 4.470 0.000 0.000 0.195 2 S C 0.599 175.199 174.600 0.001 0.000 1.394 2 S CA -0.182 58.022 58.200 0.006 0.000 1.127 2 S CB -0.092 63.117 63.200 0.013 0.000 1.282 2 S HN 0.891 nan 8.310 nan 0.000 0.513 3 A N 1.399 124.221 122.820 0.003 0.000 2.453 3 A HA -0.093 4.227 4.320 0.000 0.000 0.271 3 A C -0.144 177.442 177.584 0.004 0.000 1.531 3 A CA 0.282 52.324 52.037 0.009 0.000 1.579 3 A CB -0.477 18.532 19.000 0.016 0.000 0.998 3 A HN 0.762 nan 8.150 nan 0.000 0.431 4 L N 2.842 124.071 121.223 0.009 0.000 2.342 4 L HA 0.418 4.758 4.340 0.000 0.000 0.276 4 L C 0.270 177.154 176.870 0.024 0.000 0.997 4 L CA 0.207 55.048 54.840 0.002 0.000 0.838 4 L CB 2.077 44.118 42.059 -0.030 0.000 1.224 4 L HN 0.741 nan 8.230 nan 0.000 0.416 5 T N 2.856 117.425 114.554 0.025 0.000 2.743 5 T HA 0.497 4.847 4.350 0.000 0.000 0.293 5 T C -0.283 174.447 174.700 0.050 0.000 0.945 5 T CA -0.505 61.616 62.100 0.035 0.000 1.030 5 T CB 0.711 69.595 68.868 0.028 0.000 0.912 5 T HN 0.441 nan 8.240 nan 0.000 0.483 6 Q N 3.204 123.039 119.800 0.058 0.000 2.356 6 Q HA 0.367 4.708 4.340 0.000 0.000 0.270 6 Q C -2.475 173.553 176.000 0.046 0.000 1.058 6 Q CA -2.391 53.459 55.803 0.079 0.000 0.802 6 Q CB 2.336 31.138 28.738 0.105 0.000 1.303 6 Q HN 0.414 nan 8.270 nan 0.000 0.444 7 P HA -0.058 nan 4.420 nan 0.000 0.267 7 P C -2.174 175.120 177.300 -0.010 0.000 1.201 7 P CA -0.739 62.361 63.100 0.001 0.000 0.775 7 P CB 0.545 32.237 31.700 -0.013 0.000 0.854 8 P HA -0.071 nan 4.420 nan 0.000 0.216 8 P C 0.611 177.882 177.300 -0.048 0.000 1.153 8 P CA 1.254 64.337 63.100 -0.028 0.000 0.844 8 P CB 0.354 32.042 31.700 -0.020 0.000 0.787 9 S N -1.249 114.398 115.700 -0.089 0.000 2.569 9 S HA 0.704 5.174 4.470 0.000 0.000 0.280 9 S C -1.710 172.807 174.600 -0.138 0.000 1.111 9 S CA -0.549 57.577 58.200 -0.124 0.000 0.887 9 S CB 1.465 64.553 63.200 -0.187 0.000 1.095 9 S HN 0.219 nan 8.310 nan 0.000 0.476 10 A N 2.230 124.977 122.820 -0.123 0.000 2.437 10 A HA 0.817 5.137 4.320 0.000 0.000 0.293 10 A C -0.439 177.081 177.584 -0.107 0.000 1.038 10 A CA -0.330 51.637 52.037 -0.117 0.000 0.708 10 A CB 1.210 20.142 19.000 -0.115 0.000 1.251 10 A HN 1.628 nan 8.150 nan 0.000 0.409 11 S N 0.822 116.462 115.700 -0.099 0.000 2.671 11 S HA 1.007 5.477 4.470 0.000 0.000 0.277 11 S C -0.152 174.420 174.600 -0.047 0.000 1.165 11 S CA -0.266 57.893 58.200 -0.068 0.000 0.822 11 S CB 1.454 64.609 63.200 -0.075 0.000 1.150 11 S HN 2.495 nan 8.310 nan 0.000 0.479 12 G N 0.114 108.903 108.800 -0.018 0.000 2.349 12 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 12 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 12 G C -1.119 173.790 174.900 0.015 0.000 1.380 12 G CA -0.232 44.864 45.100 -0.007 0.000 0.811 12 G HN 1.307 nan 8.290 nan 0.000 0.519 13 S N -0.721 114.988 115.700 0.015 0.000 2.722 13 S HA 0.710 5.180 4.470 0.000 0.000 0.292 13 S C 0.393 174.999 174.600 0.009 0.000 1.135 13 S CA -0.860 57.355 58.200 0.024 0.000 1.003 13 S CB 1.319 64.534 63.200 0.025 0.000 1.067 13 S HN 0.675 nan 8.310 nan 0.000 0.546 14 L N 1.638 122.870 121.223 0.015 0.000 2.578 14 L HA 0.293 4.633 4.340 0.000 0.000 0.279 14 L C 1.535 178.401 176.870 -0.008 0.000 1.227 14 L CA 1.008 55.851 54.840 0.006 0.000 0.900 14 L CB -0.590 41.477 42.059 0.014 0.000 1.144 14 L HN 1.222 nan 8.230 nan 0.000 0.496 15 G N 2.034 110.821 108.800 -0.021 0.000 2.194 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 15 G C 0.236 175.112 174.900 -0.041 0.000 0.987 15 G CA -0.287 44.795 45.100 -0.030 0.000 0.635 15 G HN 0.590 nan 8.290 nan 0.000 0.520 16 Q N 0.172 119.947 119.800 -0.042 0.000 2.199 16 Q HA 0.640 4.980 4.340 0.000 0.000 0.232 16 Q C -0.252 175.703 176.000 -0.075 0.000 0.969 16 Q CA -0.251 55.522 55.803 -0.050 0.000 0.925 16 Q CB 1.213 29.928 28.738 -0.039 0.000 1.198 16 Q HN 0.208 nan 8.270 nan 0.000 0.494 17 S N 0.967 116.619 115.700 -0.080 0.000 2.438 17 S HA 0.338 4.808 4.470 0.000 0.000 0.293 17 S C -0.688 173.845 174.600 -0.112 0.000 1.141 17 S CA -0.711 57.426 58.200 -0.105 0.000 1.080 17 S CB 0.759 63.902 63.200 -0.095 0.000 0.978 17 S HN 0.421 nan 8.310 nan 0.000 0.479 18 V N 2.397 122.224 119.914 -0.145 0.000 2.378 18 V HA 0.679 4.799 4.120 0.000 0.000 0.288 18 V C -0.236 175.741 176.094 -0.195 0.000 1.016 18 V CA -0.324 61.883 62.300 -0.155 0.000 0.840 18 V CB 1.168 32.900 31.823 -0.151 0.000 0.994 18 V HN 0.655 nan 8.190 nan 0.000 0.431 19 T N 7.424 121.878 114.554 -0.167 0.000 2.829 19 T HA 0.725 5.075 4.350 0.000 0.000 0.282 19 T C -0.190 174.402 174.700 -0.180 0.000 0.990 19 T CA -0.033 61.959 62.100 -0.180 0.000 1.028 19 T CB 1.253 70.048 68.868 -0.121 0.000 0.951 19 T HN 0.681 nan 8.240 nan 0.000 0.460 20 I N 1.804 122.235 120.570 -0.232 0.000 2.562 20 I HA 0.426 4.596 4.170 0.000 0.000 0.301 20 I C 0.277 176.380 176.117 -0.023 0.000 1.003 20 I CA -0.486 60.723 61.300 -0.152 0.000 1.127 20 I CB 2.072 39.941 38.000 -0.219 0.000 1.304 20 I HN 0.557 nan 8.210 nan 0.000 0.446 21 S N 2.716 118.477 115.700 0.103 0.000 2.681 21 S HA 0.611 5.081 4.470 0.000 0.000 0.299 21 S C -1.107 173.675 174.600 0.304 0.000 1.113 21 S CA -0.659 57.642 58.200 0.168 0.000 1.013 21 S CB 1.926 65.180 63.200 0.090 0.000 1.076 21 S HN 0.729 nan 8.310 nan 0.000 0.534 22 c N 2.498 121.259 118.600 0.269 0.000 2.789 22 c HA 0.686 5.256 4.570 0.000 0.000 0.367 22 c C -0.378 173.768 174.090 0.093 0.000 1.062 22 c CA -0.339 56.093 56.329 0.173 0.000 1.297 22 c CB -0.153 42.416 42.510 0.099 0.000 1.794 22 c HN 0.957 nan 8.230 nan 0.000 0.474 23 T N 4.037 118.624 114.554 0.054 0.000 2.815 23 T HA 0.683 5.033 4.350 0.000 0.000 0.289 23 T C 0.490 175.197 174.700 0.013 0.000 1.000 23 T CA 0.430 62.550 62.100 0.034 0.000 0.958 23 T CB 0.923 69.811 68.868 0.034 0.000 0.944 23 T HN 1.193 nan 8.240 nan 0.000 0.442 24 G N 2.413 111.214 108.800 0.002 0.000 2.599 24 G HA2 0.437 4.397 3.960 0.000 0.000 0.264 24 G HA3 0.437 4.397 3.960 0.000 0.000 0.264 24 G C 0.601 175.497 174.900 -0.008 0.000 1.200 24 G CA -0.356 44.739 45.100 -0.009 0.000 0.896 24 G HN 0.744 nan 8.290 nan 0.000 0.536 25 T N -0.111 114.438 114.554 -0.009 0.000 3.038 25 T HA 0.150 4.500 4.350 0.000 0.000 0.244 25 T C 2.213 176.904 174.700 -0.016 0.000 1.016 25 T CA 0.593 62.689 62.100 -0.008 0.000 1.098 25 T CB 0.035 68.903 68.868 0.000 0.000 0.954 25 T HN 0.370 nan 8.240 nan 0.000 0.469 26 S N 1.014 116.703 115.700 -0.019 0.000 2.071 26 S HA 0.132 4.602 4.470 0.000 0.000 0.187 26 S C 0.884 175.448 174.600 -0.060 0.000 1.376 26 S CA -0.132 58.052 58.200 -0.026 0.000 1.398 26 S CB -0.072 63.123 63.200 -0.008 0.000 0.641 26 S HN 0.298 nan 8.310 nan 0.000 0.392 27 S N 1.312 116.961 115.700 -0.085 0.000 3.940 27 S HA 0.361 4.832 4.470 0.000 0.000 0.210 27 S C 0.402 174.811 174.600 -0.319 0.000 1.419 27 S CA -0.109 57.994 58.200 -0.161 0.000 0.912 27 S CB -1.840 61.289 63.200 -0.119 0.000 1.489 27 S HN 0.641 nan 8.310 nan 0.000 0.469 28 N N 0.398 118.931 118.700 -0.278 0.000 2.973 28 N HA -0.197 4.543 4.740 0.000 0.000 0.179 28 N C 0.217 175.654 175.510 -0.121 0.000 1.359 28 N CA 1.018 53.898 53.050 -0.284 0.000 1.332 28 N CB -0.883 37.291 38.487 -0.521 0.000 0.985 28 N HN 0.549 nan 8.380 nan 0.000 0.570 29 V N -1.915 117.948 119.914 -0.086 0.000 7.245 29 V HA 0.179 4.300 4.120 0.000 0.000 0.049 29 V C 0.716 176.811 176.094 0.001 0.000 0.768 29 V CA 0.996 63.278 62.300 -0.030 0.000 0.501 29 V CB -0.514 31.299 31.823 -0.016 0.000 0.931 29 V HN 0.174 nan 8.190 nan 0.000 0.747 30 G N -0.372 108.447 108.800 0.031 0.000 2.880 30 G HA2 0.500 4.461 3.960 0.000 0.000 0.209 30 G HA3 0.500 4.461 3.960 0.000 0.000 0.209 30 G C 1.161 176.205 174.900 0.239 0.000 1.157 30 G CA 1.010 46.148 45.100 0.063 0.000 0.779 30 G HN 2.226 nan 8.290 nan 0.000 0.539 31 G N -1.723 107.167 108.800 0.151 0.000 2.174 31 G HA2 0.046 4.006 3.960 0.000 0.000 0.140 31 G HA3 0.046 4.006 3.960 0.000 0.000 0.140 31 G C -0.169 174.830 174.900 0.166 0.000 1.031 31 G CA -0.171 45.003 45.100 0.124 0.000 0.728 31 G HN 0.791 nan 8.290 nan 0.000 0.496 32 Y N -1.336 119.020 120.300 0.092 0.000 2.931 32 Y HA -0.111 4.439 4.550 0.000 0.000 0.401 32 Y C 1.056 177.024 175.900 0.113 0.000 1.021 32 Y CA -0.652 57.495 58.100 0.078 0.000 1.868 32 Y CB -0.854 37.635 38.460 0.048 0.000 1.707 32 Y HN 0.101 nan 8.280 nan 0.000 0.647 33 N N 0.314 119.311 118.700 0.495 0.000 2.411 33 N HA -0.322 4.418 4.740 0.000 0.000 0.210 33 N C 0.450 176.125 175.510 0.274 0.000 0.912 33 N CA 2.072 55.297 53.050 0.292 0.000 0.988 33 N CB -0.222 38.355 38.487 0.150 0.000 1.077 33 N HN 0.386 nan 8.380 nan 0.000 0.698 34 Y N 1.669 122.047 120.300 0.130 0.000 2.880 34 Y HA 0.295 4.846 4.550 0.000 0.000 0.386 34 Y C -0.190 175.754 175.900 0.073 0.000 1.172 34 Y CA -1.043 57.121 58.100 0.107 0.000 1.770 34 Y CB -0.515 38.018 38.460 0.121 0.000 1.809 34 Y HN -0.223 nan 8.280 nan 0.000 0.472 35 V N 3.140 123.280 119.914 0.376 0.000 2.406 35 V HA 0.615 4.735 4.120 0.000 0.000 0.272 35 V C -0.328 175.844 176.094 0.130 0.000 1.043 35 V CA -0.018 62.335 62.300 0.088 0.000 0.915 35 V CB 0.475 32.308 31.823 0.017 0.000 0.988 35 V HN 0.543 nan 8.190 nan 0.000 0.466 36 S N 5.214 120.882 115.700 -0.052 0.000 2.648 36 S HA 0.768 5.238 4.470 0.000 0.000 0.305 36 S C -1.195 173.300 174.600 -0.175 0.000 1.094 36 S CA -0.808 57.386 58.200 -0.010 0.000 0.983 36 S CB 1.472 64.635 63.200 -0.061 0.000 1.101 36 S HN 0.803 nan 8.310 nan 0.000 0.514 37 W N 0.354 121.611 121.300 -0.073 0.000 2.666 37 W HA 0.652 5.312 4.660 0.000 0.000 0.334 37 W C -1.378 175.110 176.519 -0.051 0.000 1.051 37 W CA -0.557 56.824 57.345 0.059 0.000 1.224 37 W CB 1.270 30.795 29.460 0.109 0.000 1.405 37 W HN 0.629 nan 8.180 nan 0.000 0.513 38 Y N 1.161 121.709 120.300 0.412 0.000 2.485 38 Y HA 0.411 4.961 4.550 0.000 0.000 0.345 38 Y C -0.138 175.895 175.900 0.221 0.000 0.998 38 Y CA -1.479 56.790 58.100 0.282 0.000 1.059 38 Y CB 2.002 40.642 38.460 0.300 0.000 1.234 38 Y HN 0.315 nan 8.280 nan 0.000 0.461 39 Q N 2.529 122.412 119.800 0.138 0.000 2.321 39 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 39 Q C -1.614 174.271 176.000 -0.192 0.000 1.032 39 Q CA -0.815 54.801 55.803 -0.311 0.000 0.784 39 Q CB 1.795 30.259 28.738 -0.456 0.000 1.264 39 Q HN 0.829 nan 8.270 nan 0.000 0.448 40 Q N 3.173 122.835 119.800 -0.229 0.000 2.508 40 Q HA 0.215 4.555 4.340 0.000 0.000 0.247 40 Q C -1.008 174.896 176.000 -0.160 0.000 1.047 40 Q CA -0.406 55.350 55.803 -0.080 0.000 0.783 40 Q CB 0.655 29.453 28.738 0.100 0.000 1.172 40 Q HN 0.767 nan 8.270 nan 0.000 0.515 41 H N 0.375 119.417 119.070 -0.048 0.000 2.830 41 H HA 0.076 4.632 4.556 0.000 0.000 0.382 41 H C 0.226 175.553 175.328 -0.002 0.000 1.423 41 H CA 0.816 56.849 56.048 -0.025 0.000 1.464 41 H CB 0.640 30.398 29.762 -0.006 0.000 1.495 41 H HN 0.684 nan 8.280 nan 0.000 0.617 42 A N 1.022 123.949 122.820 0.179 0.000 2.476 42 A HA 0.365 4.685 4.320 0.000 0.000 0.275 42 A C 1.492 179.124 177.584 0.080 0.000 1.133 42 A CA 0.516 52.617 52.037 0.106 0.000 0.797 42 A CB -1.285 17.783 19.000 0.112 0.000 1.081 42 A HN 1.042 nan 8.150 nan 0.000 0.510 43 G N 2.331 111.164 108.800 0.054 0.000 2.205 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 43 G C 0.313 175.229 174.900 0.028 0.000 0.980 43 G CA 1.069 46.190 45.100 0.035 0.000 0.632 43 G HN 0.864 nan 8.290 nan 0.000 0.533 44 K N 0.162 120.588 120.400 0.044 0.000 2.288 44 K HA 0.848 5.168 4.320 0.000 0.000 0.234 44 K C 0.563 177.175 176.600 0.020 0.000 1.037 44 K CA -0.305 56.003 56.287 0.035 0.000 0.914 44 K CB 1.226 33.760 32.500 0.056 0.000 1.197 44 K HN 0.549 nan 8.250 nan 0.000 0.471 45 A N 1.199 124.026 122.820 0.012 0.000 2.287 45 A HA 0.442 4.762 4.320 0.000 0.000 0.273 45 A C -2.257 175.336 177.584 0.014 0.000 1.091 45 A CA -1.300 50.733 52.037 -0.007 0.000 0.817 45 A CB -0.538 18.453 19.000 -0.014 0.000 1.069 45 A HN 0.432 nan 8.150 nan 0.000 0.492 46 P HA 0.243 nan 4.420 nan 0.000 0.268 46 P C -0.754 176.625 177.300 0.132 0.000 1.208 46 P CA 0.040 63.176 63.100 0.060 0.000 0.777 46 P CB 0.374 32.066 31.700 -0.012 0.000 0.875 47 K N 1.157 121.670 120.400 0.187 0.000 2.535 47 K HA 0.346 4.667 4.320 0.000 0.000 0.250 47 K C -1.414 175.252 176.600 0.111 0.000 0.948 47 K CA -0.798 55.567 56.287 0.130 0.000 0.796 47 K CB 1.400 33.932 32.500 0.055 0.000 1.216 47 K HN 0.082 nan 8.250 nan 0.000 0.432 48 V N 6.871 126.792 119.914 0.012 0.000 2.446 48 V HA 0.062 4.182 4.120 0.000 0.000 0.276 48 V C 1.234 177.287 176.094 -0.067 0.000 1.030 48 V CA 0.087 62.281 62.300 -0.178 0.000 1.033 48 V CB -0.060 31.651 31.823 -0.187 0.000 0.993 48 V HN 0.827 nan 8.190 nan 0.000 0.477 49 I N 1.945 122.487 120.570 -0.046 0.000 4.187 49 I HA 0.450 4.620 4.170 0.000 0.000 0.326 49 I C 0.196 176.340 176.117 0.045 0.000 1.302 49 I CA 0.488 61.756 61.300 -0.053 0.000 1.196 49 I CB 0.718 38.584 38.000 -0.223 0.000 1.095 49 I HN 0.282 nan 8.210 nan 0.000 0.411 50 I N 1.908 122.558 120.570 0.132 0.000 2.692 50 I HA 0.403 4.573 4.170 0.000 0.000 0.293 50 I C -1.423 174.844 176.117 0.249 0.000 1.200 50 I CA -0.736 60.676 61.300 0.186 0.000 1.036 50 I CB 2.167 40.316 38.000 0.247 0.000 1.258 50 I HN 0.200 nan 8.210 nan 0.000 0.421 51 Y N 2.192 122.563 120.300 0.118 0.000 2.534 51 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 51 Y C -0.060 175.886 175.900 0.078 0.000 1.031 51 Y CA -1.265 56.941 58.100 0.177 0.000 1.022 51 Y CB 1.302 39.857 38.460 0.159 0.000 1.292 51 Y HN 0.690 nan 8.280 nan 0.000 0.459 52 E N 2.536 122.778 120.200 0.070 0.000 2.210 52 E HA -0.234 4.116 4.350 0.000 0.000 0.201 52 E C 0.412 176.950 176.600 -0.103 0.000 1.339 52 E CA 0.872 57.154 56.400 -0.197 0.000 0.699 52 E CB -1.130 28.338 29.700 -0.387 0.000 1.126 52 E HN 0.867 nan 8.360 nan 0.000 0.355 53 V N -1.359 118.591 119.914 0.060 0.000 0.465 53 V HA -0.493 3.627 4.120 0.000 0.000 0.092 53 V C 1.039 177.192 176.094 0.099 0.000 2.474 53 V CA 2.847 65.220 62.300 0.122 0.000 3.680 53 V CB -1.101 30.777 31.823 0.092 0.000 0.959 53 V HN 0.840 nan 8.190 nan 0.000 1.006 54 N N -1.766 116.920 118.700 -0.023 0.000 2.390 54 N HA 0.298 5.038 4.740 0.000 0.000 0.259 54 N C -0.533 174.906 175.510 -0.120 0.000 1.395 54 N CA -0.381 52.652 53.050 -0.029 0.000 0.852 54 N CB 0.495 38.974 38.487 -0.014 0.000 1.371 54 N HN 0.557 nan 8.380 nan 0.000 0.491 55 K N 0.720 120.951 120.400 -0.283 0.000 2.143 55 K HA 0.411 4.731 4.320 0.000 0.000 0.272 55 K C -0.407 176.017 176.600 -0.293 0.000 1.001 55 K CA -0.510 55.506 56.287 -0.451 0.000 0.915 55 K CB 1.204 33.120 32.500 -0.973 0.000 1.047 55 K HN 0.134 nan 8.250 nan 0.000 0.458 56 R N 2.903 123.345 120.500 -0.097 0.000 2.338 56 R HA 0.187 4.527 4.340 0.000 0.000 0.317 56 R C -1.817 174.590 176.300 0.178 0.000 0.968 56 R CA -1.838 54.298 56.100 0.060 0.000 0.849 56 R CB 1.022 31.366 30.300 0.072 0.000 1.128 56 R HN 0.412 nan 8.270 nan 0.000 0.448 57 P HA -0.002 nan 4.420 nan 0.000 0.226 57 P C -0.909 176.466 177.300 0.125 0.000 1.153 57 P CA 0.468 63.709 63.100 0.234 0.000 0.777 57 P CB 0.455 32.246 31.700 0.151 0.000 0.794 58 S N -2.101 113.656 115.700 0.096 0.000 2.918 58 S HA 0.225 4.695 4.470 0.000 0.000 0.837 58 S C 0.640 175.272 174.600 0.054 0.000 0.719 58 S CA 0.304 58.545 58.200 0.070 0.000 1.551 58 S CB -1.473 61.765 63.200 0.063 0.000 1.093 58 S HN 0.677 nan 8.310 nan 0.000 0.622 59 G N 0.694 109.527 108.800 0.056 0.000 2.205 59 G HA2 -0.073 3.887 3.960 0.000 0.000 0.180 59 G HA3 -0.073 3.887 3.960 0.000 0.000 0.180 59 G C -0.223 174.715 174.900 0.063 0.000 1.004 59 G CA -0.136 44.995 45.100 0.052 0.000 0.670 59 G HN 1.440 nan 8.290 nan 0.000 0.496 60 V N 2.834 122.791 119.914 0.071 0.000 2.334 60 V HA 0.470 4.591 4.120 0.000 0.000 0.281 60 V C -1.129 175.057 176.094 0.153 0.000 1.016 60 V CA -1.392 60.961 62.300 0.089 0.000 0.832 60 V CB 1.326 33.174 31.823 0.042 0.000 0.999 60 V HN 0.181 nan 8.190 nan 0.000 0.439 61 P HA 0.107 nan 4.420 nan 0.000 0.278 61 P C 0.477 177.898 177.300 0.201 0.000 1.270 61 P CA -0.140 63.078 63.100 0.197 0.000 0.800 61 P CB 0.870 32.692 31.700 0.203 0.000 1.142 62 D N -1.401 119.063 120.400 0.107 0.000 2.194 62 D HA -0.078 4.562 4.640 0.000 0.000 0.204 62 D C 1.936 178.230 176.300 -0.010 0.000 0.964 62 D CA 0.670 54.700 54.000 0.049 0.000 0.846 62 D CB -0.056 40.754 40.800 0.017 0.000 0.962 62 D HN 0.345 nan 8.370 nan 0.000 0.490 63 R N -0.240 120.197 120.500 -0.104 0.000 2.193 63 R HA -0.061 4.279 4.340 0.000 0.000 0.229 63 R C -0.049 175.997 176.300 -0.423 0.000 1.110 63 R CA 0.536 56.459 56.100 -0.294 0.000 0.988 63 R CB -0.615 29.440 30.300 -0.408 0.000 0.871 63 R HN 0.096 nan 8.270 nan 0.000 0.458 64 F N 2.182 122.112 119.950 -0.034 0.000 2.411 64 F HA 0.262 4.789 4.527 0.000 0.000 0.355 64 F C 0.519 176.279 175.800 -0.068 0.000 1.117 64 F CA -0.517 57.446 58.000 -0.062 0.000 1.139 64 F CB 1.428 40.414 39.000 -0.023 0.000 1.120 64 F HN 0.024 nan 8.300 nan 0.000 0.493 65 S N 1.931 117.651 115.700 0.033 0.000 2.549 65 S HA 0.921 5.391 4.470 0.000 0.000 0.280 65 S C -0.597 173.977 174.600 -0.044 0.000 1.109 65 S CA -0.753 57.447 58.200 -0.001 0.000 0.905 65 S CB 1.834 65.019 63.200 -0.025 0.000 1.081 65 S HN 0.871 nan 8.310 nan 0.000 0.477 66 G N 0.516 109.305 108.800 -0.017 0.000 2.448 66 G HA2 0.737 4.697 3.960 0.000 0.000 0.324 66 G HA3 0.737 4.697 3.960 0.000 0.000 0.324 66 G C -0.589 174.333 174.900 0.036 0.000 1.203 66 G CA -0.391 44.712 45.100 0.005 0.000 0.954 66 G HN 1.609 nan 8.290 nan 0.000 0.480 67 S N -0.086 115.659 115.700 0.076 0.000 2.688 67 S HA 0.822 5.292 4.470 0.000 0.000 0.275 67 S C -1.207 173.470 174.600 0.128 0.000 1.175 67 S CA -0.919 57.325 58.200 0.074 0.000 0.818 67 S CB 2.350 65.569 63.200 0.032 0.000 1.157 67 S HN 0.875 nan 8.310 nan 0.000 0.482 68 K N 0.319 120.781 120.400 0.103 0.000 2.565 68 K HA 0.525 4.846 4.320 0.000 0.000 0.251 68 K C 0.360 177.005 176.600 0.075 0.000 0.956 68 K CA -0.208 56.145 56.287 0.110 0.000 0.809 68 K CB 1.922 34.493 32.500 0.118 0.000 1.267 68 K HN 0.659 nan 8.250 nan 0.000 0.438 69 S N 2.334 118.075 115.700 0.068 0.000 2.310 69 S HA 0.183 4.654 4.470 0.000 0.000 0.201 69 S C 1.076 175.700 174.600 0.041 0.000 1.032 69 S CA 1.670 59.898 58.200 0.047 0.000 0.993 69 S CB -0.150 63.075 63.200 0.042 0.000 0.970 69 S HN 0.789 nan 8.310 nan 0.000 0.446 70 G N -0.200 108.620 108.800 0.034 0.000 2.553 70 G HA2 0.258 4.218 3.960 0.000 0.000 0.190 70 G HA3 0.258 4.218 3.960 0.000 0.000 0.190 70 G C 0.953 175.856 174.900 0.005 0.000 1.217 70 G CA 0.046 45.158 45.100 0.019 0.000 0.654 70 G HN 0.531 nan 8.290 nan 0.000 0.727 71 N N -0.236 118.467 118.700 0.005 0.000 2.250 71 N HA 0.116 4.856 4.740 0.000 0.000 0.190 71 N C -0.042 175.482 175.510 0.023 0.000 1.116 71 N CA 0.240 53.288 53.050 -0.003 0.000 0.881 71 N CB 1.159 39.637 38.487 -0.014 0.000 1.006 71 N HN 0.324 nan 8.380 nan 0.000 0.491 72 T N 0.023 114.602 114.554 0.042 0.000 2.794 72 T HA 0.652 5.002 4.350 0.000 0.000 0.280 72 T C -0.769 173.995 174.700 0.106 0.000 0.987 72 T CA -0.648 61.494 62.100 0.071 0.000 0.993 72 T CB 1.556 70.460 68.868 0.061 0.000 0.939 72 T HN 0.058 nan 8.240 nan 0.000 0.449 73 A N 3.505 126.425 122.820 0.166 0.000 2.325 73 A HA 0.789 5.109 4.320 0.000 0.000 0.333 73 A C -0.166 177.628 177.584 0.350 0.000 1.155 73 A CA -0.694 51.506 52.037 0.271 0.000 0.814 73 A CB 1.278 20.456 19.000 0.296 0.000 1.206 73 A HN 0.829 nan 8.150 nan 0.000 0.482 74 S N 1.344 117.210 115.700 0.277 0.000 2.571 74 S HA 0.523 4.993 4.470 0.000 0.000 0.284 74 S C -1.076 173.408 174.600 -0.193 0.000 1.128 74 S CA -0.507 57.738 58.200 0.075 0.000 0.970 74 S CB 1.332 64.539 63.200 0.012 0.000 1.039 74 S HN 0.687 nan 8.310 nan 0.000 0.485 75 L N 3.328 124.178 121.223 -0.622 0.000 2.322 75 L HA 0.708 5.048 4.340 0.000 0.000 0.279 75 L C -0.929 175.670 176.870 -0.451 0.000 1.036 75 L CA -0.069 54.271 54.840 -0.833 0.000 0.807 75 L CB 1.504 42.633 42.059 -1.549 0.000 1.226 75 L HN 0.695 nan 8.230 nan 0.000 0.433 76 T N 3.863 118.237 114.554 -0.299 0.000 2.879 76 T HA 0.457 4.807 4.350 0.000 0.000 0.290 76 T C -0.500 174.047 174.700 -0.256 0.000 0.993 76 T CA -0.420 61.536 62.100 -0.241 0.000 0.975 76 T CB 1.894 70.659 68.868 -0.172 0.000 0.981 76 T HN 0.318 nan 8.240 nan 0.000 0.439 77 V N 3.344 123.076 119.914 -0.303 0.000 2.328 77 V HA 0.469 4.589 4.120 0.000 0.000 0.278 77 V C 0.055 175.965 176.094 -0.306 0.000 1.021 77 V CA -0.772 61.271 62.300 -0.428 0.000 0.838 77 V CB 1.086 32.674 31.823 -0.392 0.000 0.999 77 V HN 1.016 nan 8.190 nan 0.000 0.447 78 S N 2.871 118.393 115.700 -0.297 0.000 2.462 78 S HA 0.683 5.153 4.470 0.000 0.000 0.294 78 S C 0.811 175.309 174.600 -0.171 0.000 1.144 78 S CA -0.077 58.008 58.200 -0.192 0.000 1.088 78 S CB 1.450 64.554 63.200 -0.159 0.000 1.009 78 S HN 1.668 nan 8.310 nan 0.000 0.484 79 G N 1.828 110.555 108.800 -0.122 0.000 2.370 79 G HA2 -0.202 3.758 3.960 0.000 0.000 0.295 79 G HA3 -0.202 3.758 3.960 0.000 0.000 0.295 79 G C -0.244 174.597 174.900 -0.098 0.000 1.045 79 G CA -0.542 44.503 45.100 -0.092 0.000 1.199 79 G HN 0.726 nan 8.290 nan 0.000 0.513 80 L N 0.188 121.355 121.223 -0.093 0.000 2.593 80 L HA 0.263 4.603 4.340 0.000 0.000 0.287 80 L C 0.628 177.483 176.870 -0.026 0.000 1.243 80 L CA 0.716 55.513 54.840 -0.070 0.000 0.890 80 L CB 0.567 42.594 42.059 -0.052 0.000 1.134 80 L HN 0.543 nan 8.230 nan 0.000 0.502 81 Q N 3.062 122.864 119.800 0.004 0.000 2.351 81 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 81 Q C 0.676 176.722 176.000 0.076 0.000 1.077 81 Q CA 0.032 55.858 55.803 0.040 0.000 0.843 81 Q CB 1.734 30.505 28.738 0.055 0.000 1.367 81 Q HN 0.797 nan 8.270 nan 0.000 0.449 82 A N 1.378 124.243 122.820 0.075 0.000 1.933 82 A HA -0.207 4.113 4.320 0.000 0.000 0.218 82 A C 1.352 179.015 177.584 0.132 0.000 1.175 82 A CA 1.923 54.013 52.037 0.089 0.000 0.628 82 A CB -0.338 18.702 19.000 0.067 0.000 0.814 82 A HN 0.793 nan 8.150 nan 0.000 0.444 83 E N 0.027 120.317 120.200 0.150 0.000 2.516 83 E HA -0.090 4.261 4.350 0.000 0.000 0.199 83 E C 0.264 177.094 176.600 0.383 0.000 1.069 83 E CA 0.740 57.276 56.400 0.227 0.000 0.876 83 E CB -0.193 29.604 29.700 0.161 0.000 0.843 83 E HN 0.449 nan 8.360 nan 0.000 0.530 84 D N 1.463 122.042 120.400 0.298 0.000 2.347 84 D HA -0.025 4.615 4.640 0.000 0.000 0.215 84 D C 0.073 176.579 176.300 0.343 0.000 0.976 84 D CA 0.424 54.635 54.000 0.352 0.000 0.884 84 D CB 0.033 40.978 40.800 0.242 0.000 0.915 84 D HN 0.241 nan 8.370 nan 0.000 0.526 85 E N 0.497 120.854 120.200 0.262 0.000 2.299 85 E HA 0.387 4.738 4.350 0.000 0.000 0.272 85 E C -0.319 176.349 176.600 0.113 0.000 1.043 85 E CA -0.099 56.422 56.400 0.202 0.000 0.895 85 E CB 0.674 30.477 29.700 0.173 0.000 1.011 85 E HN 0.117 nan 8.360 nan 0.000 0.432 86 A N 4.209 127.062 122.820 0.055 0.000 2.402 86 A HA 0.193 4.513 4.320 0.000 0.000 0.295 86 A C -1.540 175.978 177.584 -0.111 0.000 1.001 86 A CA -0.950 50.986 52.037 -0.169 0.000 0.592 86 A CB 0.691 19.306 19.000 -0.642 0.000 1.404 86 A HN 0.516 nan 8.150 nan 0.000 0.493 87 D N -0.506 119.777 120.400 -0.194 0.000 2.312 87 D HA 0.629 5.269 4.640 0.000 0.000 0.248 87 D C -1.299 174.828 176.300 -0.289 0.000 1.086 87 D CA 1.010 54.921 54.000 -0.147 0.000 0.948 87 D CB 0.687 41.414 40.800 -0.122 0.000 1.162 87 D HN 0.371 nan 8.370 nan 0.000 0.446 88 Y N 0.102 120.259 120.300 -0.238 0.000 2.396 88 Y HA 0.299 4.849 4.550 0.000 0.000 0.332 88 Y C -0.814 175.036 175.900 -0.084 0.000 1.034 88 Y CA -0.853 57.247 58.100 -0.000 0.000 1.057 88 Y CB 1.246 39.770 38.460 0.107 0.000 1.220 88 Y HN 0.224 nan 8.280 nan 0.000 0.440 89 Y N 1.429 122.030 120.300 0.502 0.000 2.562 89 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 89 Y C 0.188 176.215 175.900 0.211 0.000 1.025 89 Y CA -1.307 57.010 58.100 0.361 0.000 1.082 89 Y CB 1.599 40.295 38.460 0.394 0.000 1.264 89 Y HN 0.724 nan 8.280 nan 0.000 0.478 90 c N -0.418 118.181 118.600 -0.001 0.000 2.667 90 c HA 0.951 5.522 4.570 0.000 0.000 0.323 90 c C -0.207 173.673 174.090 -0.349 0.000 1.214 90 c CA -0.926 55.026 56.329 -0.629 0.000 1.721 90 c CB 1.202 42.975 42.510 -1.227 0.000 2.275 90 c HN 0.867 nan 8.230 nan 0.000 0.491 91 S N 0.519 115.952 115.700 -0.445 0.000 2.550 91 S HA 0.817 5.287 4.470 0.000 0.000 0.270 91 S C -1.044 173.348 174.600 -0.345 0.000 1.145 91 S CA 0.258 58.131 58.200 -0.545 0.000 0.852 91 S CB 1.706 64.342 63.200 -0.941 0.000 1.119 91 S HN 2.416 nan 8.310 nan 0.000 0.465 92 S N 3.026 118.559 115.700 -0.278 0.000 2.603 92 S HA 0.608 5.078 4.470 0.000 0.000 0.274 92 S C -1.119 173.394 174.600 -0.144 0.000 1.168 92 S CA -0.064 58.053 58.200 -0.139 0.000 0.963 92 S CB 0.681 63.854 63.200 -0.045 0.000 1.078 92 S HN 2.310 nan 8.310 nan 0.000 0.477 93 Y N 2.241 122.496 120.300 -0.076 0.000 2.554 93 Y HA -0.120 4.430 4.550 0.000 0.000 0.023 93 Y C -0.265 175.618 175.900 -0.027 0.000 1.752 93 Y CA 0.265 58.344 58.100 -0.035 0.000 1.386 93 Y CB -1.485 36.974 38.460 -0.002 0.000 2.034 93 Y HN 0.714 nan 8.280 nan 0.000 0.261 94 E N 3.797 124.193 120.200 0.327 0.000 2.251 94 E HA 0.183 4.533 4.350 0.000 0.000 0.194 94 E C 1.491 178.259 176.600 0.280 0.000 0.964 94 E CA 0.745 57.346 56.400 0.336 0.000 0.868 94 E CB -0.171 29.686 29.700 0.262 0.000 0.828 94 E HN 0.911 nan 8.360 nan 0.000 0.481 95 G N 1.961 110.907 108.800 0.242 0.000 2.576 95 G HA2 0.188 4.148 3.960 0.000 0.000 0.291 95 G HA3 0.188 4.148 3.960 0.000 0.000 0.291 95 G C 0.291 175.093 174.900 -0.163 0.000 0.782 95 G CA 1.140 46.235 45.100 -0.008 0.000 1.886 95 G HN 0.195 nan 8.290 nan 0.000 0.493 96 S N 1.014 116.697 115.700 -0.029 0.000 3.190 96 S HA -0.125 4.345 4.470 0.000 0.000 0.399 96 S C -0.034 174.487 174.600 -0.131 0.000 1.115 96 S CA 0.814 58.988 58.200 -0.042 0.000 1.595 96 S CB -0.826 62.380 63.200 0.010 0.000 1.202 96 S HN 0.877 nan 8.310 nan 0.000 0.387 97 D N 1.437 121.716 120.400 -0.201 0.000 2.525 97 D HA 0.193 4.833 4.640 0.000 0.000 0.231 97 D C 0.087 176.064 176.300 -0.538 0.000 1.216 97 D CA 0.191 53.999 54.000 -0.320 0.000 0.813 97 D CB -0.658 40.101 40.800 -0.068 0.000 1.108 97 D HN 0.639 nan 8.370 nan 0.000 0.524 98 N N 0.941 119.290 118.700 -0.585 0.000 2.531 98 N HA 0.247 4.987 4.740 0.000 0.000 0.268 98 N C -1.521 173.280 175.510 -1.181 0.000 1.023 98 N CA -0.577 52.114 53.050 -0.599 0.000 0.896 98 N CB 0.682 39.045 38.487 -0.208 0.000 1.233 98 N HN -0.223 nan 8.380 nan 0.000 0.512 99 F N 2.371 122.068 119.950 -0.422 0.000 2.382 99 F HA 0.346 4.873 4.527 0.000 0.000 0.361 99 F C 0.438 176.067 175.800 -0.284 0.000 1.109 99 F CA -1.534 56.193 58.000 -0.456 0.000 1.031 99 F CB 0.564 39.410 39.000 -0.258 0.000 1.234 99 F HN 0.123 nan 8.300 nan 0.000 0.445 100 V N 1.275 121.088 119.914 -0.169 0.000 2.644 100 V HA 0.643 4.763 4.120 0.000 0.000 0.295 100 V C -1.005 175.063 176.094 -0.043 0.000 1.053 100 V CA -0.617 61.654 62.300 -0.049 0.000 0.987 100 V CB 1.501 33.265 31.823 -0.099 0.000 1.006 100 V HN 0.553 nan 8.190 nan 0.000 0.472 101 F N 2.711 122.606 119.950 -0.093 0.000 2.507 101 F HA 0.822 5.349 4.527 0.000 0.000 0.327 101 F C 1.198 176.981 175.800 -0.029 0.000 1.068 101 F CA 0.480 58.427 58.000 -0.089 0.000 0.965 101 F CB 1.948 40.854 39.000 -0.158 0.000 1.192 101 F HN 0.929 nan 8.300 nan 0.000 0.476 102 G N -0.164 108.756 108.800 0.200 0.000 2.611 102 G HA2 0.311 4.271 3.960 0.000 0.000 0.273 102 G HA3 0.311 4.271 3.960 0.000 0.000 0.273 102 G C 0.651 175.677 174.900 0.209 0.000 1.305 102 G CA 0.098 45.276 45.100 0.130 0.000 1.010 102 G HN 0.692 nan 8.290 nan 0.000 0.509 103 T N -2.567 112.068 114.554 0.136 0.000 3.067 103 T HA 0.425 4.775 4.350 0.000 0.000 0.257 103 T C 1.181 175.937 174.700 0.094 0.000 1.105 103 T CA 0.831 63.004 62.100 0.122 0.000 1.104 103 T CB -0.147 68.763 68.868 0.069 0.000 0.925 103 T HN 2.178 nan 8.240 nan 0.000 0.498 104 G N 0.823 109.627 108.800 0.007 0.000 3.055 104 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 104 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 104 G C -0.584 174.241 174.900 -0.125 0.000 1.087 104 G CA -0.671 44.251 45.100 -0.296 0.000 0.779 104 G HN 0.474 nan 8.290 nan 0.000 0.599 105 T N 2.495 116.996 114.554 -0.088 0.000 2.856 105 T HA 0.654 5.004 4.350 0.000 0.000 0.283 105 T C 0.113 174.818 174.700 0.009 0.000 1.008 105 T CA -0.725 61.372 62.100 -0.004 0.000 0.997 105 T CB 2.154 71.048 68.868 0.043 0.000 0.992 105 T HN 0.663 nan 8.240 nan 0.000 0.454 106 K N 3.067 123.466 120.400 -0.002 0.000 2.404 106 K HA 0.434 4.754 4.320 0.000 0.000 0.257 106 K C -0.902 175.714 176.600 0.027 0.000 1.026 106 K CA -0.482 55.815 56.287 0.016 0.000 0.951 106 K CB 0.668 33.145 32.500 -0.037 0.000 1.203 106 K HN 0.402 nan 8.250 nan 0.000 0.446 107 V N 3.862 123.853 119.914 0.129 0.000 2.508 107 V HA 0.154 4.274 4.120 0.000 0.000 0.281 107 V C 0.126 176.256 176.094 0.061 0.000 1.041 107 V CA -0.012 62.334 62.300 0.075 0.000 1.016 107 V CB 1.218 33.104 31.823 0.105 0.000 0.984 107 V HN 0.739 nan 8.190 nan 0.000 0.478 108 T N 4.257 118.811 114.554 -0.001 0.000 2.841 108 T HA 0.443 4.793 4.350 0.000 0.000 0.283 108 T C -0.418 174.298 174.700 0.027 0.000 1.000 108 T CA -0.432 61.665 62.100 -0.004 0.000 0.977 108 T CB 1.921 70.721 68.868 -0.113 0.000 0.979 108 T HN 0.300 nan 8.240 nan 0.000 0.446 109 V N 4.464 124.421 119.914 0.071 0.000 2.334 109 V HA 0.191 4.311 4.120 0.000 0.000 0.267 109 V C -0.096 176.075 176.094 0.128 0.000 1.040 109 V CA -0.764 61.584 62.300 0.081 0.000 0.866 109 V CB 0.580 32.452 31.823 0.081 0.000 1.019 109 V HN 0.687 nan 8.190 nan 0.000 0.468 110 L N 5.674 126.982 121.223 0.142 0.000 2.841 110 L HA -0.016 4.324 4.340 0.000 0.000 0.282 110 L C 1.558 178.555 176.870 0.212 0.000 1.130 110 L CA 1.149 56.134 54.840 0.242 0.000 0.996 110 L CB -0.000 42.165 42.059 0.177 0.000 1.364 110 L HN 0.699 nan 8.230 nan 0.000 0.466 111 G N 3.802 112.781 108.800 0.298 0.000 3.042 111 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 111 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 111 G C 0.388 175.244 174.900 -0.073 0.000 1.166 111 G CA 0.406 45.569 45.100 0.104 0.000 0.767 111 G HN 0.665 nan 8.290 nan 0.000 0.546 112 Q N -1.211 118.509 119.800 -0.133 0.000 2.854 112 Q HA 0.339 4.679 4.340 0.000 0.000 0.328 112 Q C -3.307 172.649 176.000 -0.072 0.000 0.808 112 Q CA -1.599 54.079 55.803 -0.208 0.000 0.817 112 Q CB 0.369 28.853 28.738 -0.424 0.000 1.377 112 Q HN -0.085 nan 8.270 nan 0.000 0.497 113 P HA 0.164 nan 4.420 nan 0.000 0.272 113 P C -1.118 176.285 177.300 0.173 0.000 1.223 113 P CA -0.193 62.941 63.100 0.058 0.000 0.784 113 P CB 0.457 32.175 31.700 0.030 0.000 0.923 114 K N 1.117 121.647 120.400 0.216 0.000 2.326 114 K HA 0.565 4.885 4.320 0.000 0.000 0.275 114 K C -0.262 176.492 176.600 0.257 0.000 1.018 114 K CA -0.349 56.117 56.287 0.299 0.000 0.962 114 K CB 0.621 33.243 32.500 0.203 0.000 0.953 114 K HN 0.430 nan 8.250 nan 0.000 0.475 115 A N 3.398 126.415 122.820 0.329 0.000 2.410 115 A HA 0.275 4.595 4.320 0.000 0.000 0.289 115 A C -0.827 176.887 177.584 0.217 0.000 1.200 115 A CA -0.919 51.262 52.037 0.240 0.000 0.751 115 A CB 0.231 19.364 19.000 0.221 0.000 1.161 115 A HN 0.866 nan 8.150 nan 0.000 0.459 116 N N 3.358 122.160 118.700 0.169 0.000 2.508 116 N HA 0.394 5.135 4.740 0.000 0.000 0.264 116 N C -2.299 173.212 175.510 0.002 0.000 1.216 116 N CA -0.773 52.341 53.050 0.108 0.000 0.943 116 N CB 0.927 39.490 38.487 0.127 0.000 1.113 116 N HN 0.464 nan 8.380 nan 0.000 0.447 117 P HA 0.097 nan 4.420 nan 0.000 0.274 117 P C -0.900 176.391 177.300 -0.016 0.000 1.256 117 P CA -0.213 62.842 63.100 -0.075 0.000 0.795 117 P CB 0.628 32.114 31.700 -0.357 0.000 1.038 118 T N 0.571 115.144 114.554 0.031 0.000 2.809 118 T HA 0.331 4.681 4.350 0.000 0.000 0.296 118 T C -0.149 174.563 174.700 0.019 0.000 1.015 118 T CA -0.363 61.755 62.100 0.029 0.000 0.954 118 T CB 0.398 69.297 68.868 0.052 0.000 0.950 118 T HN 0.051 nan 8.240 nan 0.000 0.450 119 V N 4.001 123.906 119.914 -0.014 0.000 2.481 119 V HA 0.579 4.699 4.120 0.000 0.000 0.286 119 V C 0.269 176.360 176.094 -0.005 0.000 1.042 119 V CA -0.431 61.853 62.300 -0.025 0.000 0.928 119 V CB 1.741 33.517 31.823 -0.077 0.000 0.986 119 V HN 0.937 nan 8.190 nan 0.000 0.462 120 T N 5.930 120.507 114.554 0.038 0.000 3.066 120 T HA 0.395 4.745 4.350 0.000 0.000 0.318 120 T C -0.889 173.875 174.700 0.105 0.000 0.979 120 T CA -0.281 61.833 62.100 0.024 0.000 1.025 120 T CB 1.035 69.957 68.868 0.091 0.000 1.002 120 T HN 0.404 nan 8.240 nan 0.000 0.453 121 L N 4.226 125.444 121.223 -0.008 0.000 2.295 121 L HA 0.783 5.123 4.340 0.000 0.000 0.285 121 L C -1.612 175.253 176.870 -0.009 0.000 1.035 121 L CA -0.509 54.397 54.840 0.111 0.000 0.806 121 L CB 0.154 42.234 42.059 0.035 0.000 1.214 121 L HN 0.432 nan 8.230 nan 0.000 0.426 122 F N 6.179 126.167 119.950 0.064 0.000 2.458 122 F HA 0.650 5.177 4.527 0.000 0.000 0.336 122 F C -2.006 173.791 175.800 -0.006 0.000 1.114 122 F CA -2.125 55.895 58.000 0.033 0.000 0.987 122 F CB 1.191 40.200 39.000 0.014 0.000 1.130 122 F HN 0.429 nan 8.300 nan 0.000 0.458 123 P HA 0.286 nan 4.420 nan 0.000 0.279 123 P C -2.771 174.432 177.300 -0.163 0.000 1.252 123 P CA -2.002 61.051 63.100 -0.079 0.000 0.811 123 P CB 0.513 32.254 31.700 0.068 0.000 1.035 124 P HA 0.044 nan 4.420 nan 0.000 0.267 124 P C 0.430 177.619 177.300 -0.185 0.000 1.209 124 P CA 0.252 63.125 63.100 -0.378 0.000 0.763 124 P CB 0.034 31.351 31.700 -0.639 0.000 0.816 125 S N 1.750 117.392 115.700 -0.098 0.000 2.584 125 S HA 0.068 4.538 4.470 0.000 0.000 0.270 125 S C 1.581 176.167 174.600 -0.023 0.000 1.346 125 S CA 0.262 58.443 58.200 -0.031 0.000 1.018 125 S CB 0.284 63.475 63.200 -0.015 0.000 0.899 125 S HN 0.471 nan 8.310 nan 0.000 0.542 126 S N 1.421 117.127 115.700 0.011 0.000 2.359 126 S HA -0.267 4.203 4.470 0.000 0.000 0.222 126 S C 1.685 176.292 174.600 0.012 0.000 1.038 126 S CA 1.531 59.747 58.200 0.027 0.000 1.051 126 S CB -1.257 61.963 63.200 0.033 0.000 0.944 126 S HN 0.884 nan 8.310 nan 0.000 0.433 127 E N 1.642 121.843 120.200 0.002 0.000 2.065 127 E HA -0.225 4.125 4.350 0.000 0.000 0.201 127 E C 2.140 178.731 176.600 -0.014 0.000 1.016 127 E CA 1.921 58.318 56.400 -0.006 0.000 0.818 127 E CB -0.504 29.188 29.700 -0.013 0.000 0.749 127 E HN 0.746 nan 8.360 nan 0.000 0.453 128 E N -0.819 119.363 120.200 -0.031 0.000 2.204 128 E HA -0.181 4.169 4.350 0.000 0.000 0.195 128 E C 1.784 178.363 176.600 -0.036 0.000 0.990 128 E CA 0.731 57.103 56.400 -0.047 0.000 0.821 128 E CB -0.037 29.616 29.700 -0.078 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.477 129 L N 0.970 122.180 121.223 -0.021 0.000 2.240 129 L HA -0.058 4.282 4.340 0.000 0.000 0.211 129 L C 1.983 178.869 176.870 0.027 0.000 1.106 129 L CA 1.521 56.370 54.840 0.014 0.000 0.793 129 L CB -0.354 41.731 42.059 0.044 0.000 0.927 129 L HN 0.105 nan 8.230 nan 0.000 0.446 130 Q N -1.441 118.369 119.800 0.018 0.000 2.436 130 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 130 Q C 1.482 177.488 176.000 0.010 0.000 0.965 130 Q CA 0.824 56.638 55.803 0.018 0.000 0.910 130 Q CB 0.112 28.859 28.738 0.015 0.000 0.980 130 Q HN 0.537 nan 8.270 nan 0.000 0.491 131 A N -0.010 122.812 122.820 0.002 0.000 2.430 131 A HA 0.116 4.436 4.320 0.000 0.000 0.243 131 A C 0.530 178.114 177.584 -0.001 0.000 1.254 131 A CA 0.114 52.148 52.037 -0.004 0.000 0.914 131 A CB 0.261 19.251 19.000 -0.015 0.000 0.998 131 A HN 0.409 nan 8.150 nan 0.000 0.515 132 N N -1.048 117.658 118.700 0.009 0.000 2.948 132 N HA -0.127 4.613 4.740 0.000 0.000 0.239 132 N C -0.522 174.993 175.510 0.007 0.000 0.954 132 N CA 1.244 54.304 53.050 0.016 0.000 0.941 132 N CB -0.968 37.527 38.487 0.014 0.000 1.101 132 N HN 0.492 nan 8.380 nan 0.000 0.579 133 K N 0.348 120.741 120.400 -0.012 0.000 2.110 133 K HA 0.772 5.093 4.320 0.000 0.000 0.263 133 K C -0.436 176.127 176.600 -0.062 0.000 0.975 133 K CA -0.154 56.111 56.287 -0.036 0.000 0.895 133 K CB 1.808 34.276 32.500 -0.054 0.000 1.060 133 K HN 0.218 nan 8.250 nan 0.000 0.448 134 A N 1.609 124.372 122.820 -0.094 0.000 2.476 134 A HA 0.473 4.794 4.320 0.000 0.000 0.280 134 A C -1.031 176.424 177.584 -0.215 0.000 1.081 134 A CA -0.589 51.335 52.037 -0.189 0.000 0.753 134 A CB 1.004 19.933 19.000 -0.119 0.000 1.248 134 A HN 0.507 nan 8.150 nan 0.000 0.424 135 T N 3.131 117.523 114.554 -0.270 0.000 2.937 135 T HA 0.505 4.855 4.350 0.000 0.000 0.297 135 T C -0.471 174.080 174.700 -0.248 0.000 0.991 135 T CA -0.266 61.705 62.100 -0.214 0.000 0.990 135 T CB 0.938 69.725 68.868 -0.137 0.000 0.991 135 T HN 0.522 nan 8.240 nan 0.000 0.440 136 L N 2.754 123.824 121.223 -0.255 0.000 2.379 136 L HA 0.779 5.119 4.340 0.000 0.000 0.269 136 L C -0.385 176.546 176.870 0.102 0.000 1.084 136 L CA -0.790 53.978 54.840 -0.120 0.000 0.802 136 L CB 1.406 43.380 42.059 -0.143 0.000 1.175 136 L HN 0.335 nan 8.230 nan 0.000 0.448 137 V N 1.344 121.408 119.914 0.250 0.000 2.789 137 V HA 0.348 4.468 4.120 0.000 0.000 0.311 137 V C -1.155 175.188 176.094 0.416 0.000 1.073 137 V CA -0.599 61.862 62.300 0.267 0.000 0.921 137 V CB 2.119 33.928 31.823 -0.024 0.000 1.009 137 V HN 0.840 nan 8.190 nan 0.000 0.426 138 c N 7.141 125.958 118.600 0.363 0.000 2.455 138 c HA 0.623 5.193 4.570 0.000 0.000 0.321 138 c C -0.675 173.512 174.090 0.161 0.000 1.102 138 c CA -0.796 55.656 56.329 0.205 0.000 1.413 138 c CB -0.104 42.363 42.510 -0.073 0.000 1.952 138 c HN 0.798 nan 8.230 nan 0.000 0.428 139 L N 7.754 129.099 121.223 0.204 0.000 2.290 139 L HA 0.637 4.977 4.340 0.000 0.000 0.284 139 L C -0.321 176.622 176.870 0.121 0.000 1.078 139 L CA 0.265 55.205 54.840 0.165 0.000 0.815 139 L CB 0.620 42.812 42.059 0.221 0.000 1.162 139 L HN 0.574 nan 8.230 nan 0.000 0.435 140 I N 4.814 125.450 120.570 0.109 0.000 2.355 140 I HA 0.478 4.648 4.170 0.000 0.000 0.288 140 I C -0.316 175.956 176.117 0.257 0.000 0.999 140 I CA -0.370 60.977 61.300 0.078 0.000 1.163 140 I CB 1.244 39.199 38.000 -0.076 0.000 1.316 140 I HN 0.699 nan 8.210 nan 0.000 0.454 141 S N 3.134 118.986 115.700 0.252 0.000 2.632 141 S HA 0.433 4.903 4.470 0.000 0.000 0.289 141 S C -0.563 174.214 174.600 0.295 0.000 1.115 141 S CA -0.848 57.520 58.200 0.280 0.000 0.889 141 S CB 2.080 65.372 63.200 0.153 0.000 1.116 141 S HN 0.693 nan 8.310 nan 0.000 0.486 142 D N 0.830 121.338 120.400 0.180 0.000 2.735 142 D HA -0.146 4.494 4.640 0.000 0.000 0.235 142 D C -0.586 175.830 176.300 0.192 0.000 1.175 142 D CA 1.167 55.237 54.000 0.116 0.000 0.683 142 D CB -1.427 39.426 40.800 0.087 0.000 1.008 142 D HN 0.549 nan 8.370 nan 0.000 0.416 143 F N -0.971 119.012 119.950 0.055 0.000 2.538 143 F HA 0.747 5.274 4.527 0.000 0.000 0.325 143 F C -0.767 175.165 175.800 0.220 0.000 1.066 143 F CA -1.494 56.482 58.000 -0.041 0.000 0.946 143 F CB 1.457 40.245 39.000 -0.354 0.000 1.199 143 F HN -0.076 nan 8.300 nan 0.000 0.473 144 Y N 2.466 122.906 120.300 0.233 0.000 2.399 144 Y HA 0.532 5.082 4.550 0.000 0.000 0.327 144 Y C -3.015 173.103 175.900 0.364 0.000 1.111 144 Y CA -2.583 55.669 58.100 0.254 0.000 1.047 144 Y CB 2.345 40.911 38.460 0.177 0.000 1.259 144 Y HN 0.453 nan 8.280 nan 0.000 0.434 145 P HA 0.186 nan 4.420 nan 0.000 0.271 145 P C -0.062 177.128 177.300 -0.184 0.000 1.244 145 P CA 0.044 62.723 63.100 -0.701 0.000 0.793 145 P CB 0.730 32.134 31.700 -0.494 0.000 0.984 146 G N -0.153 108.240 108.800 -0.678 0.000 3.458 146 G HA2 0.467 4.427 3.960 0.000 0.000 0.256 146 G HA3 0.467 4.427 3.960 0.000 0.000 0.256 146 G C -0.388 174.335 174.900 -0.295 0.000 0.938 146 G CA 0.034 44.496 45.100 -1.064 0.000 1.890 146 G HN 0.624 nan 8.290 nan 0.000 0.639 147 A N 0.267 123.168 122.820 0.134 0.000 2.456 147 A HA 0.735 5.055 4.320 0.000 0.000 0.288 147 A C -0.662 177.024 177.584 0.169 0.000 1.042 147 A CA -0.367 51.735 52.037 0.109 0.000 0.738 147 A CB 1.437 20.430 19.000 -0.012 0.000 1.266 147 A HN 1.424 nan 8.150 nan 0.000 0.407 148 V N -0.961 118.986 119.914 0.054 0.000 3.159 148 V HA 0.938 5.059 4.120 0.000 0.000 0.308 148 V C -0.531 175.535 176.094 -0.047 0.000 1.190 148 V CA -0.638 61.623 62.300 -0.065 0.000 1.037 148 V CB 1.606 33.210 31.823 -0.364 0.000 1.060 148 V HN 0.800 nan 8.190 nan 0.000 0.437 149 T N 1.968 116.488 114.554 -0.057 0.000 2.792 149 T HA 0.698 5.048 4.350 0.000 0.000 0.280 149 T C -0.608 174.055 174.700 -0.062 0.000 0.990 149 T CA -0.335 61.743 62.100 -0.036 0.000 0.960 149 T CB 1.416 70.274 68.868 -0.018 0.000 0.939 149 T HN 0.782 nan 8.240 nan 0.000 0.439 150 V N 2.721 122.607 119.914 -0.047 0.000 2.459 150 V HA 0.871 4.991 4.120 0.000 0.000 0.295 150 V C 0.069 176.142 176.094 -0.036 0.000 1.029 150 V CA -0.768 61.485 62.300 -0.079 0.000 0.874 150 V CB 1.387 33.174 31.823 -0.059 0.000 0.985 150 V HN 1.067 nan 8.190 nan 0.000 0.438 151 A N 3.946 126.711 122.820 -0.093 0.000 2.413 151 A HA 0.937 5.257 4.320 0.000 0.000 0.307 151 A C -1.889 175.668 177.584 -0.044 0.000 1.087 151 A CA -0.582 51.457 52.037 0.004 0.000 0.750 151 A CB 1.354 20.356 19.000 0.004 0.000 1.296 151 A HN 0.771 nan 8.150 nan 0.000 0.423 152 W N 0.919 122.232 121.300 0.021 0.000 2.844 152 W HA 0.636 5.296 4.660 0.000 0.000 0.340 152 W C -0.173 176.377 176.519 0.051 0.000 1.093 152 W CA -0.224 57.150 57.345 0.047 0.000 1.212 152 W CB 2.011 31.505 29.460 0.057 0.000 1.422 152 W HN 0.707 nan 8.180 nan 0.000 0.515 153 K N 1.254 121.859 120.400 0.340 0.000 2.469 153 K HA 0.943 5.263 4.320 0.000 0.000 0.254 153 K C -1.343 175.335 176.600 0.130 0.000 0.939 153 K CA -1.179 55.215 56.287 0.178 0.000 0.812 153 K CB 2.247 34.801 32.500 0.090 0.000 1.301 153 K HN 0.418 nan 8.250 nan 0.000 0.433 154 A N 2.354 125.134 122.820 -0.065 0.000 2.310 154 A HA 0.428 4.748 4.320 0.000 0.000 0.304 154 A C -0.738 176.665 177.584 -0.301 0.000 1.231 154 A CA -0.429 51.262 52.037 -0.576 0.000 0.799 154 A CB 0.141 18.619 19.000 -0.870 0.000 1.162 154 A HN 0.859 nan 8.150 nan 0.000 0.486 155 D N 2.120 122.363 120.400 -0.261 0.000 2.812 155 D HA -0.179 4.462 4.640 0.000 0.000 0.237 155 D C 1.359 177.644 176.300 -0.025 0.000 1.162 155 D CA 2.513 56.472 54.000 -0.067 0.000 0.740 155 D CB -1.095 39.736 40.800 0.052 0.000 1.000 155 D HN 1.837 nan 8.370 nan 0.000 0.416 156 G N -0.593 108.195 108.800 -0.020 0.000 2.343 156 G HA2 -0.395 3.566 3.960 0.000 0.000 0.264 156 G HA3 -0.395 3.566 3.960 0.000 0.000 0.264 156 G C 0.631 175.538 174.900 0.012 0.000 0.989 156 G CA 0.908 46.009 45.100 0.001 0.000 0.627 156 G HN 0.649 nan 8.290 nan 0.000 0.549 157 S N 3.047 118.754 115.700 0.012 0.000 2.537 157 S HA 0.542 5.012 4.470 0.000 0.000 0.275 157 S C -1.896 172.729 174.600 0.042 0.000 1.272 157 S CA -0.745 57.472 58.200 0.028 0.000 1.050 157 S CB 1.945 65.168 63.200 0.038 0.000 0.961 157 S HN 0.351 nan 8.310 nan 0.000 0.496 158 P HA 0.098 nan 4.420 nan 0.000 0.271 158 P C -0.792 176.563 177.300 0.093 0.000 1.220 158 P CA -0.240 62.910 63.100 0.083 0.000 0.768 158 P CB 0.465 32.205 31.700 0.067 0.000 0.848 159 V N 5.670 125.666 119.914 0.137 0.000 2.455 159 V HA -0.022 4.098 4.120 0.000 0.000 0.273 159 V C 1.477 177.615 176.094 0.073 0.000 1.045 159 V CA 0.182 62.544 62.300 0.104 0.000 0.976 159 V CB 0.500 32.403 31.823 0.133 0.000 0.993 159 V HN 0.536 nan 8.190 nan 0.000 0.475 160 K N 4.890 125.316 120.400 0.044 0.000 1.974 160 K HA 0.232 4.552 4.320 0.000 0.000 0.211 160 K C 0.911 177.509 176.600 -0.002 0.000 1.039 160 K CA 1.107 57.410 56.287 0.027 0.000 0.947 160 K CB -0.531 31.984 32.500 0.024 0.000 0.735 160 K HN 0.659 nan 8.250 nan 0.000 0.441 161 A N -0.323 122.488 122.820 -0.015 0.000 2.295 161 A HA 0.587 4.907 4.320 0.000 0.000 0.318 161 A C 0.951 178.480 177.584 -0.091 0.000 1.134 161 A CA -0.162 51.849 52.037 -0.043 0.000 0.827 161 A CB 0.206 19.191 19.000 -0.025 0.000 1.136 161 A HN 0.752 nan 8.150 nan 0.000 0.493 162 G N -0.499 108.227 108.800 -0.123 0.000 2.157 162 G HA2 -0.018 3.943 3.960 0.000 0.000 0.239 162 G HA3 -0.018 3.943 3.960 0.000 0.000 0.239 162 G C 0.267 174.975 174.900 -0.320 0.000 0.982 162 G CA 0.257 45.245 45.100 -0.187 0.000 0.650 162 G HN 2.124 nan 8.290 nan 0.000 0.527 163 V N 0.370 120.111 119.914 -0.289 0.000 2.407 163 V HA 0.778 4.898 4.120 0.000 0.000 0.278 163 V C -0.651 175.264 176.094 -0.299 0.000 1.037 163 V CA -0.678 61.410 62.300 -0.354 0.000 0.900 163 V CB 1.594 33.298 31.823 -0.199 0.000 0.983 163 V HN 0.198 nan 8.190 nan 0.000 0.459 164 E N 3.960 123.881 120.200 -0.465 0.000 2.199 164 E HA 0.599 4.949 4.350 0.000 0.000 0.269 164 E C -0.642 175.881 176.600 -0.129 0.000 0.899 164 E CA -0.366 55.831 56.400 -0.339 0.000 0.772 164 E CB 2.134 31.567 29.700 -0.445 0.000 1.155 164 E HN 0.809 nan 8.360 nan 0.000 0.408 165 T N 1.373 115.932 114.554 0.008 0.000 2.876 165 T HA 0.490 4.840 4.350 0.000 0.000 0.289 165 T C 0.246 175.006 174.700 0.100 0.000 1.014 165 T CA -0.577 61.577 62.100 0.090 0.000 0.986 165 T CB 1.798 70.718 68.868 0.087 0.000 1.021 165 T HN 0.185 nan 8.240 nan 0.000 0.458 166 T N 1.988 116.618 114.554 0.128 0.000 2.814 166 T HA 0.477 4.827 4.350 0.000 0.000 0.284 166 T C -0.039 174.734 174.700 0.122 0.000 0.998 166 T CA -0.656 61.519 62.100 0.124 0.000 0.935 166 T CB 0.421 69.368 68.868 0.132 0.000 1.167 166 T HN 0.193 nan 8.240 nan 0.000 0.545 167 K N 1.790 122.263 120.400 0.123 0.000 2.206 167 K HA 0.457 4.777 4.320 0.000 0.000 0.264 167 K C -2.654 174.054 176.600 0.180 0.000 0.967 167 K CA -2.493 53.873 56.287 0.131 0.000 0.844 167 K CB 1.070 33.633 32.500 0.105 0.000 1.099 167 K HN 0.166 nan 8.250 nan 0.000 0.441 168 P HA 0.024 nan 4.420 nan 0.000 0.257 168 P C -0.992 176.516 177.300 0.346 0.000 1.189 168 P CA 0.371 63.671 63.100 0.334 0.000 0.780 168 P CB 0.512 32.378 31.700 0.277 0.000 0.772 169 S N 3.194 119.029 115.700 0.224 0.000 2.462 169 S HA 0.272 4.742 4.470 0.000 0.000 0.294 169 S C 0.110 174.616 174.600 -0.156 0.000 1.144 169 S CA -0.706 57.536 58.200 0.070 0.000 1.088 169 S CB 0.660 63.878 63.200 0.030 0.000 1.009 169 S HN 0.253 nan 8.310 nan 0.000 0.484 170 K N 2.477 122.678 120.400 -0.330 0.000 2.448 170 K HA 0.090 4.410 4.320 0.000 0.000 0.278 170 K C 0.381 176.799 176.600 -0.302 0.000 1.009 170 K CA 0.276 56.213 56.287 -0.583 0.000 0.995 170 K CB 0.362 32.577 32.500 -0.476 0.000 0.917 170 K HN 0.569 nan 8.250 nan 0.000 0.481 171 Q N 0.449 120.067 119.800 -0.302 0.000 2.162 171 Q HA 0.128 4.468 4.340 0.000 0.000 0.197 171 Q C 1.149 177.062 176.000 -0.145 0.000 1.013 171 Q CA -0.235 55.468 55.803 -0.167 0.000 1.040 171 Q CB 0.966 29.631 28.738 -0.123 0.000 1.114 171 Q HN 0.786 nan 8.270 nan 0.000 0.547 172 S N -0.896 114.747 115.700 -0.095 0.000 2.461 172 S HA -0.135 4.335 4.470 0.000 0.000 0.228 172 S C 0.994 175.548 174.600 -0.075 0.000 1.005 172 S CA 1.256 59.410 58.200 -0.076 0.000 0.942 172 S CB -0.577 62.592 63.200 -0.052 0.000 0.776 172 S HN 0.763 nan 8.310 nan 0.000 0.514 173 N N 0.677 119.329 118.700 -0.080 0.000 2.322 173 N HA 0.155 4.895 4.740 0.000 0.000 0.194 173 N C -0.074 175.378 175.510 -0.097 0.000 1.126 173 N CA 0.252 53.259 53.050 -0.072 0.000 0.845 173 N CB -0.398 38.058 38.487 -0.053 0.000 0.976 173 N HN 0.427 nan 8.380 nan 0.000 0.475 174 N N -0.733 117.889 118.700 -0.130 0.000 2.878 174 N HA -0.153 4.587 4.740 0.000 0.000 0.247 174 N C -1.054 174.344 175.510 -0.187 0.000 1.021 174 N CA 0.880 53.830 53.050 -0.166 0.000 0.873 174 N CB -0.593 37.815 38.487 -0.132 0.000 1.128 174 N HN 0.419 nan 8.380 nan 0.000 0.571 175 K N -0.202 120.098 120.400 -0.166 0.000 2.267 175 K HA 0.466 4.786 4.320 0.000 0.000 0.236 175 K C -0.453 175.955 176.600 -0.319 0.000 1.030 175 K CA -0.416 55.822 56.287 -0.083 0.000 0.930 175 K CB 0.723 33.211 32.500 -0.019 0.000 1.182 175 K HN -0.057 nan 8.250 nan 0.000 0.474 176 Y N -0.504 119.521 120.300 -0.459 0.000 2.519 176 Y HA 0.521 5.071 4.550 0.000 0.000 0.324 176 Y C -0.106 175.425 175.900 -0.615 0.000 1.214 176 Y CA -0.685 57.021 58.100 -0.657 0.000 1.260 176 Y CB 1.897 39.668 38.460 -1.149 0.000 1.311 176 Y HN 0.624 nan 8.280 nan 0.000 0.505 177 A N 0.611 123.370 122.820 -0.102 0.000 2.455 177 A HA 0.917 5.237 4.320 0.000 0.000 0.300 177 A C -1.427 176.349 177.584 0.320 0.000 1.040 177 A CA -0.186 51.971 52.037 0.200 0.000 0.697 177 A CB 1.041 20.099 19.000 0.097 0.000 1.265 177 A HN 0.918 nan 8.150 nan 0.000 0.407 178 A N 0.790 123.852 122.820 0.403 0.000 2.564 178 A HA 1.014 5.335 4.320 0.000 0.000 0.288 178 A C -0.295 177.398 177.584 0.182 0.000 1.164 178 A CA -0.011 52.193 52.037 0.278 0.000 0.712 178 A CB 1.413 20.582 19.000 0.282 0.000 1.303 178 A HN 2.529 nan 8.150 nan 0.000 0.418 179 S N -0.409 115.386 115.700 0.158 0.000 2.542 179 S HA 0.738 5.208 4.470 0.000 0.000 0.276 179 S C -0.834 173.888 174.600 0.203 0.000 1.148 179 S CA 0.186 58.481 58.200 0.158 0.000 0.886 179 S CB 1.074 64.356 63.200 0.136 0.000 1.109 179 S HN 2.066 nan 8.310 nan 0.000 0.458 180 S N 1.580 117.441 115.700 0.267 0.000 2.568 180 S HA 0.884 5.354 4.470 0.000 0.000 0.293 180 S C -1.130 173.769 174.600 0.499 0.000 1.089 180 S CA -0.886 57.518 58.200 0.340 0.000 0.945 180 S CB 0.970 64.420 63.200 0.417 0.000 1.077 180 S HN 1.549 nan 8.310 nan 0.000 0.485 181 Y N -0.118 120.284 120.300 0.170 0.000 2.512 181 Y HA 0.803 5.353 4.550 0.000 0.000 0.348 181 Y C -1.339 174.362 175.900 -0.332 0.000 0.990 181 Y CA -1.531 56.560 58.100 -0.014 0.000 1.033 181 Y CB 1.112 39.539 38.460 -0.054 0.000 1.259 181 Y HN 0.758 nan 8.280 nan 0.000 0.461 182 L N 2.834 123.706 121.223 -0.586 0.000 2.329 182 L HA 0.564 4.904 4.340 0.000 0.000 0.279 182 L C -0.507 176.142 176.870 -0.368 0.000 1.014 182 L CA -0.742 53.629 54.840 -0.781 0.000 0.814 182 L CB 2.009 43.304 42.059 -1.273 0.000 1.257 182 L HN 0.894 nan 8.230 nan 0.000 0.424 183 S N 4.482 120.030 115.700 -0.252 0.000 2.433 183 S HA 0.701 5.171 4.470 0.000 0.000 0.310 183 S C -0.473 174.053 174.600 -0.124 0.000 1.097 183 S CA -0.484 57.653 58.200 -0.105 0.000 1.103 183 S CB 0.460 63.665 63.200 0.009 0.000 0.992 183 S HN 0.474 nan 8.310 nan 0.000 0.469 184 L N 2.404 123.557 121.223 -0.116 0.000 2.171 184 L HA 0.696 5.036 4.340 0.000 0.000 0.253 184 L C 0.117 176.987 176.870 0.000 0.000 1.054 184 L CA -1.140 53.669 54.840 -0.051 0.000 0.927 184 L CB 1.990 44.017 42.059 -0.055 0.000 1.513 184 L HN 0.602 nan 8.230 nan 0.000 0.471 185 T N -3.875 110.718 114.554 0.065 0.000 2.855 185 T HA 0.389 4.739 4.350 0.000 0.000 0.281 185 T C -2.302 172.497 174.700 0.164 0.000 1.007 185 T CA -2.023 60.129 62.100 0.086 0.000 1.009 185 T CB 1.857 70.775 68.868 0.082 0.000 0.983 185 T HN 0.208 nan 8.240 nan 0.000 0.455 186 P HA -0.172 nan 4.420 nan 0.000 0.218 186 P C 1.429 178.864 177.300 0.225 0.000 1.154 186 P CA 1.078 64.323 63.100 0.241 0.000 0.872 186 P CB 0.169 31.963 31.700 0.157 0.000 0.790 187 E N -0.145 120.142 120.200 0.145 0.000 2.035 187 E HA -0.250 4.100 4.350 0.000 0.000 0.204 187 E C 2.194 178.879 176.600 0.143 0.000 1.025 187 E CA 1.732 58.199 56.400 0.112 0.000 0.835 187 E CB -0.894 28.856 29.700 0.082 0.000 0.764 187 E HN 0.291 nan 8.360 nan 0.000 0.457 188 Q N -0.747 119.168 119.800 0.192 0.000 2.050 188 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 188 Q C 2.060 178.327 176.000 0.444 0.000 0.980 188 Q CA 1.477 57.451 55.803 0.286 0.000 0.840 188 Q CB -0.491 28.401 28.738 0.256 0.000 0.898 188 Q HN 0.545 nan 8.270 nan 0.000 0.424 189 W N 1.784 123.182 121.300 0.163 0.000 2.311 189 W HA -0.307 4.353 4.660 0.000 0.000 0.326 189 W C 1.571 178.254 176.519 0.273 0.000 1.239 189 W CA 1.505 58.935 57.345 0.143 0.000 1.258 189 W CB -0.208 29.255 29.460 0.005 0.000 1.165 189 W HN 0.018 nan 8.180 nan 0.000 0.466 190 K N 0.551 120.824 120.400 -0.212 0.000 2.211 190 K HA -0.198 4.122 4.320 0.000 0.000 0.204 190 K C 2.435 178.945 176.600 -0.151 0.000 1.047 190 K CA 1.910 58.009 56.287 -0.313 0.000 0.935 190 K CB -0.314 32.126 32.500 -0.100 0.000 0.728 190 K HN 0.213 nan 8.250 nan 0.000 0.452 191 S N -0.163 115.524 115.700 -0.021 0.000 2.453 191 S HA -0.069 4.402 4.470 0.000 0.000 0.231 191 S C 0.628 175.130 174.600 -0.164 0.000 1.005 191 S CA 0.129 58.282 58.200 -0.078 0.000 0.949 191 S CB -0.206 62.944 63.200 -0.084 0.000 0.774 191 S HN 0.203 nan 8.310 nan 0.000 0.510 192 H N 0.123 119.137 119.070 -0.093 0.000 2.517 192 H HA 0.397 4.954 4.556 0.000 0.000 0.346 192 H C 1.140 176.354 175.328 -0.190 0.000 1.222 192 H CA -0.847 55.096 56.048 -0.175 0.000 1.314 192 H CB 0.967 30.502 29.762 -0.378 0.000 1.609 192 H HN 0.062 nan 8.280 nan 0.000 0.571 193 R N 0.953 121.431 120.500 -0.037 0.000 2.057 193 R HA -0.031 4.309 4.340 0.000 0.000 0.224 193 R C 0.317 176.591 176.300 -0.044 0.000 1.136 193 R CA 0.902 56.968 56.100 -0.058 0.000 0.968 193 R CB 0.051 30.325 30.300 -0.043 0.000 0.863 193 R HN 0.647 nan 8.270 nan 0.000 0.433 194 S N -1.368 114.306 115.700 -0.044 0.000 2.564 194 S HA 0.545 5.015 4.470 0.000 0.000 0.274 194 S C -1.512 173.054 174.600 -0.057 0.000 1.124 194 S CA -0.783 57.432 58.200 0.025 0.000 0.869 194 S CB 1.684 64.910 63.200 0.044 0.000 1.105 194 S HN 0.131 nan 8.310 nan 0.000 0.472 195 Y N 0.711 121.103 120.300 0.154 0.000 2.391 195 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 195 Y C 0.050 176.076 175.900 0.210 0.000 0.965 195 Y CA -0.384 57.844 58.100 0.213 0.000 1.067 195 Y CB 2.719 41.383 38.460 0.340 0.000 1.199 195 Y HN 0.815 nan 8.280 nan 0.000 0.450 196 S N 2.106 118.011 115.700 0.342 0.000 2.482 196 S HA 0.514 4.984 4.470 0.000 0.000 0.303 196 S C -1.339 173.274 174.600 0.022 0.000 1.091 196 S CA -0.680 57.615 58.200 0.159 0.000 1.057 196 S CB 1.369 64.621 63.200 0.086 0.000 1.031 196 S HN 0.722 nan 8.310 nan 0.000 0.485 197 c N 4.552 123.011 118.600 -0.236 0.000 2.346 197 c HA 0.599 5.169 4.570 0.000 0.000 0.326 197 c C -0.464 173.416 174.090 -0.350 0.000 1.224 197 c CA -0.383 55.561 56.329 -0.643 0.000 1.408 197 c CB 0.048 41.866 42.510 -1.153 0.000 2.089 197 c HN 0.950 nan 8.230 nan 0.000 0.456 198 Q N 4.658 124.284 119.800 -0.290 0.000 2.293 198 Q HA 0.725 5.065 4.340 0.000 0.000 0.261 198 Q C -1.641 174.249 176.000 -0.184 0.000 0.960 198 Q CA -0.398 55.299 55.803 -0.176 0.000 0.882 198 Q CB 1.790 30.467 28.738 -0.102 0.000 1.275 198 Q HN 0.710 nan 8.270 nan 0.000 0.445 199 V N 3.562 123.384 119.914 -0.154 0.000 2.483 199 V HA 0.378 4.498 4.120 0.000 0.000 0.297 199 V C -0.481 175.550 176.094 -0.104 0.000 1.027 199 V CA -0.614 61.595 62.300 -0.152 0.000 0.855 199 V CB 2.032 33.738 31.823 -0.196 0.000 0.995 199 V HN 0.872 nan 8.190 nan 0.000 0.424 200 T N 3.853 118.360 114.554 -0.079 0.000 2.867 200 T HA 0.516 4.866 4.350 0.000 0.000 0.282 200 T C -0.482 174.221 174.700 0.005 0.000 1.000 200 T CA -0.306 61.773 62.100 -0.035 0.000 1.042 200 T CB 0.705 69.556 68.868 -0.029 0.000 0.973 200 T HN 0.783 nan 8.240 nan 0.000 0.465 201 H N 2.022 121.033 119.070 -0.098 0.000 2.941 201 H HA 0.187 4.743 4.556 0.000 0.000 0.291 201 H C -0.678 174.622 175.328 -0.045 0.000 1.361 201 H CA -0.169 55.826 56.048 -0.089 0.000 1.606 201 H CB 0.250 29.944 29.762 -0.114 0.000 1.848 201 H HN 0.858 nan 8.280 nan 0.000 0.601 202 E N 2.786 122.827 120.200 -0.265 0.000 2.257 202 E HA -0.161 4.189 4.350 0.000 0.000 0.217 202 E C 0.917 177.450 176.600 -0.111 0.000 1.248 202 E CA 1.318 57.563 56.400 -0.258 0.000 0.691 202 E CB -1.467 27.947 29.700 -0.477 0.000 1.185 202 E HN 1.147 nan 8.360 nan 0.000 0.377 203 G N -0.147 108.614 108.800 -0.065 0.000 2.203 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 203 G C 0.081 174.975 174.900 -0.010 0.000 1.012 203 G CA 0.716 45.797 45.100 -0.032 0.000 0.749 203 G HN 0.996 nan 8.290 nan 0.000 0.512 204 S N -0.557 115.145 115.700 0.003 0.000 2.561 204 S HA 0.756 5.227 4.470 0.000 0.000 0.303 204 S C -0.225 174.383 174.600 0.013 0.000 1.110 204 S CA 0.333 58.546 58.200 0.023 0.000 1.034 204 S CB 1.709 64.947 63.200 0.064 0.000 1.010 204 S HN 0.560 nan 8.310 nan 0.000 0.482 205 T N 4.343 118.896 114.554 -0.003 0.000 2.864 205 T HA 0.507 4.857 4.350 0.000 0.000 0.299 205 T C -0.134 174.549 174.700 -0.028 0.000 1.011 205 T CA -0.584 61.504 62.100 -0.019 0.000 0.975 205 T CB 0.959 69.815 68.868 -0.021 0.000 0.962 205 T HN 0.812 nan 8.240 nan 0.000 0.448 206 V N 1.040 120.926 119.914 -0.046 0.000 2.834 206 V HA 0.931 5.051 4.120 0.000 0.000 0.313 206 V C -0.490 175.563 176.094 -0.069 0.000 1.060 206 V CA -0.920 61.349 62.300 -0.051 0.000 0.989 206 V CB 1.854 33.646 31.823 -0.052 0.000 1.041 206 V HN 0.978 nan 8.190 nan 0.000 0.459 207 E N 1.820 121.983 120.200 -0.062 0.000 2.343 207 E HA 0.509 4.859 4.350 0.000 0.000 0.286 207 E C -1.787 174.781 176.600 -0.055 0.000 0.915 207 E CA -0.897 55.460 56.400 -0.072 0.000 0.784 207 E CB 2.027 31.695 29.700 -0.054 0.000 1.251 207 E HN 0.667 nan 8.360 nan 0.000 0.407 208 K N 2.584 122.943 120.400 -0.068 0.000 2.345 208 K HA 0.471 4.791 4.320 0.000 0.000 0.255 208 K C -0.714 175.881 176.600 -0.008 0.000 0.934 208 K CA -0.645 55.618 56.287 -0.042 0.000 0.801 208 K CB 1.865 34.328 32.500 -0.061 0.000 1.137 208 K HN 0.769 nan 8.250 nan 0.000 0.424 209 T N -1.885 112.688 114.554 0.032 0.000 2.924 209 T HA 0.779 5.129 4.350 0.000 0.000 0.291 209 T C -0.013 174.761 174.700 0.124 0.000 1.045 209 T CA -0.836 61.320 62.100 0.094 0.000 1.015 209 T CB 1.466 70.385 68.868 0.085 0.000 1.103 209 T HN 0.284 nan 8.240 nan 0.000 0.496 210 V N -1.669 118.374 119.914 0.216 0.000 2.876 210 V HA 0.996 5.116 4.120 0.000 0.000 0.312 210 V C -0.504 175.789 176.094 0.331 0.000 1.085 210 V CA -1.278 61.184 62.300 0.270 0.000 0.945 210 V CB 1.144 33.150 31.823 0.305 0.000 1.017 210 V HN 1.503 nan 8.190 nan 0.000 0.428 211 A N 3.923 126.905 122.820 0.269 0.000 2.365 211 A HA 1.008 5.328 4.320 0.000 0.000 0.318 211 A C -2.898 174.748 177.584 0.104 0.000 1.091 211 A CA -1.967 50.155 52.037 0.143 0.000 0.763 211 A CB 1.399 20.442 19.000 0.071 0.000 1.248 211 A HN 0.806 nan 8.150 nan 0.000 0.442 212 P HA 0.213 nan 4.420 nan 0.000 0.268 212 P C 0.593 177.858 177.300 -0.057 0.000 1.204 212 P CA 0.304 63.143 63.100 -0.435 0.000 0.768 212 P CB 1.060 32.209 31.700 -0.918 0.000 0.842 213 T N -0.468 114.147 114.554 0.102 0.000 3.409 213 T HA 0.385 4.735 4.350 0.000 0.000 0.188 213 T C 0.434 175.182 174.700 0.080 0.000 0.929 213 T CA 0.188 62.339 62.100 0.084 0.000 1.184 213 T CB 0.445 69.376 68.868 0.105 0.000 1.570 213 T HN 0.433 nan 8.240 nan 0.000 0.367 214 E N -1.494 118.779 120.200 0.121 0.000 1.167 214 E HA 0.011 4.362 4.350 0.000 0.000 0.154 214 E C -0.233 176.416 176.600 0.082 0.000 2.423 214 E CA 0.292 56.751 56.400 0.099 0.000 1.591 214 E CB -0.895 28.839 29.700 0.057 0.000 0.667 214 E HN 0.608 nan 8.360 nan 0.000 0.880 215 C N -1.450 117.884 119.300 0.058 0.000 5.935 215 C HA -0.106 4.354 4.460 0.000 0.000 0.315 215 C C 1.084 176.096 174.990 0.037 0.000 2.304 215 C CA 0.290 59.336 59.018 0.046 0.000 2.077 215 C CB -1.600 26.169 27.740 0.048 0.000 3.131 215 C HN 0.548 nan 8.230 nan 0.000 0.352 216 S N 0.000 115.725 115.700 0.041 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.221 58.200 0.035 0.000 1.107 216 S CB 0.000 63.224 63.200 0.039 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517