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 1mcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.704 31.700 0.006 0.000 0.726 2 S N -1.258 114.453 115.700 0.019 0.000 3.186 2 S HA 0.656 5.126 4.470 -0.000 0.000 0.253 2 S C 0.338 174.959 174.600 0.036 0.000 1.071 2 S CA 0.717 58.933 58.200 0.027 0.000 0.796 2 S CB 0.097 63.315 63.200 0.029 0.000 0.818 2 S HN 1.699 nan 8.310 nan 0.000 0.498 3 A N 1.076 123.918 122.820 0.037 0.000 2.435 3 A HA 0.117 4.437 4.320 -0.000 0.000 0.686 3 A C -0.556 177.059 177.584 0.052 0.000 0.138 3 A CA -0.603 51.466 52.037 0.053 0.000 0.024 3 A CB -1.761 17.281 19.000 0.069 0.000 3.974 3 A HN 0.763 nan 8.150 nan 0.000 0.548 4 L N 2.388 123.638 121.223 0.044 0.000 2.667 4 L HA 0.144 4.484 4.340 -0.000 0.000 0.278 4 L C 1.431 178.337 176.870 0.060 0.000 1.217 4 L CA 1.701 56.558 54.840 0.029 0.000 0.935 4 L CB -0.302 41.745 42.059 -0.020 0.000 1.193 4 L HN 0.760 nan 8.230 nan 0.000 0.493 5 T N 5.226 119.816 114.554 0.061 0.000 2.814 5 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 5 T C 0.161 174.926 174.700 0.109 0.000 0.956 5 T CA -0.267 61.881 62.100 0.080 0.000 1.123 5 T CB 0.249 69.157 68.868 0.066 0.000 0.902 5 T HN 0.516 nan 8.240 nan 0.000 0.528 6 Q N 3.233 123.113 119.800 0.133 0.000 2.416 6 Q HA 0.481 4.820 4.340 -0.000 0.000 0.279 6 Q C -2.494 173.583 176.000 0.129 0.000 1.101 6 Q CA -2.341 53.565 55.803 0.171 0.000 0.830 6 Q CB 1.870 30.747 28.738 0.232 0.000 1.402 6 Q HN 0.379 nan 8.270 nan 0.000 0.445 7 P HA 0.187 nan 4.420 nan 0.000 0.286 7 P C -2.415 174.935 177.300 0.084 0.000 1.269 7 P CA -1.632 61.520 63.100 0.087 0.000 0.787 7 P CB 1.291 33.034 31.700 0.072 0.000 0.920 8 P HA -0.093 nan 4.420 nan 0.000 0.215 8 P C 0.517 177.855 177.300 0.063 0.000 1.153 8 P CA 1.446 64.587 63.100 0.069 0.000 0.853 8 P CB 0.275 32.011 31.700 0.060 0.000 0.788 9 S N -1.918 113.815 115.700 0.055 0.000 2.541 9 S HA 0.741 5.211 4.470 -0.000 0.000 0.280 9 S C -1.231 173.393 174.600 0.040 0.000 1.112 9 S CA -0.535 57.696 58.200 0.052 0.000 0.925 9 S CB 1.109 64.339 63.200 0.050 0.000 1.067 9 S HN 0.128 nan 8.310 nan 0.000 0.479 10 A N 2.050 124.890 122.820 0.033 0.000 2.527 10 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 10 A C -0.771 176.816 177.584 0.004 0.000 1.117 10 A CA -0.524 51.517 52.037 0.005 0.000 0.723 10 A CB 1.599 20.584 19.000 -0.026 0.000 1.313 10 A HN 1.623 nan 8.150 nan 0.000 0.411 11 S N -1.131 114.559 115.700 -0.016 0.000 2.578 11 S HA 0.838 5.308 4.470 -0.000 0.000 0.272 11 S C -0.436 174.148 174.600 -0.026 0.000 1.145 11 S CA -0.122 58.074 58.200 -0.006 0.000 0.835 11 S CB 0.935 64.141 63.200 0.011 0.000 1.104 11 S HN 2.420 nan 8.310 nan 0.000 0.458 12 G N 0.339 109.127 108.800 -0.020 0.000 2.649 12 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 12 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 12 G C -1.270 173.618 174.900 -0.019 0.000 1.426 12 G CA -0.709 44.373 45.100 -0.031 0.000 0.794 12 G HN 0.999 nan 8.290 nan 0.000 0.483 13 S N -0.598 115.087 115.700 -0.024 0.000 2.617 13 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 13 S C 0.243 174.824 174.600 -0.032 0.000 1.189 13 S CA -0.588 57.600 58.200 -0.021 0.000 1.036 13 S CB 1.688 64.878 63.200 -0.017 0.000 1.014 13 S HN 0.592 nan 8.310 nan 0.000 0.522 14 L N 2.127 123.331 121.223 -0.031 0.000 2.559 14 L HA 0.243 4.583 4.340 -0.000 0.000 0.282 14 L C 1.537 178.383 176.870 -0.040 0.000 1.232 14 L CA 1.356 56.173 54.840 -0.038 0.000 0.885 14 L CB -0.138 41.899 42.059 -0.038 0.000 1.131 14 L HN 1.097 nan 8.230 nan 0.000 0.498 15 G N 1.558 110.330 108.800 -0.048 0.000 2.412 15 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.252 15 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.252 15 G C 0.675 175.542 174.900 -0.055 0.000 1.038 15 G CA 0.683 45.753 45.100 -0.050 0.000 0.628 15 G HN 0.639 nan 8.290 nan 0.000 0.531 16 Q N 0.432 120.201 119.800 -0.051 0.000 2.696 16 Q HA 0.511 4.851 4.340 -0.000 0.000 0.305 16 Q C 0.553 176.509 176.000 -0.075 0.000 1.153 16 Q CA 1.038 56.808 55.803 -0.054 0.000 0.862 16 Q CB 0.431 29.143 28.738 -0.043 0.000 3.939 16 Q HN 0.859 nan 8.270 nan 0.000 0.458 17 S N -1.603 114.050 115.700 -0.078 0.000 2.633 17 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 17 S C -2.069 172.467 174.600 -0.106 0.000 1.112 17 S CA -0.438 57.698 58.200 -0.107 0.000 0.828 17 S CB 1.181 64.312 63.200 -0.116 0.000 1.086 17 S HN 0.483 nan 8.310 nan 0.000 0.461 18 V N 1.945 121.771 119.914 -0.146 0.000 3.007 18 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 18 V C -1.218 174.766 176.094 -0.182 0.000 1.120 18 V CA -0.140 62.074 62.300 -0.144 0.000 0.980 18 V CB 2.267 34.009 31.823 -0.134 0.000 1.033 18 V HN 1.049 nan 8.190 nan 0.000 0.429 19 T N 7.051 121.515 114.554 -0.150 0.000 2.791 19 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 19 T C -0.291 174.318 174.700 -0.152 0.000 0.999 19 T CA -0.090 61.918 62.100 -0.153 0.000 0.952 19 T CB 0.714 69.529 68.868 -0.087 0.000 0.938 19 T HN 0.565 nan 8.240 nan 0.000 0.444 20 I N 2.077 122.495 120.570 -0.253 0.000 2.472 20 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 20 I C 0.524 176.652 176.117 0.019 0.000 1.016 20 I CA -0.475 60.707 61.300 -0.197 0.000 1.348 20 I CB 1.098 38.808 38.000 -0.482 0.000 1.417 20 I HN 0.479 nan 8.210 nan 0.000 0.521 21 S N 4.395 120.200 115.700 0.174 0.000 2.437 21 S HA 0.333 4.802 4.470 -0.000 0.000 0.305 21 S C -0.700 174.136 174.600 0.393 0.000 1.109 21 S CA -0.593 57.761 58.200 0.257 0.000 1.099 21 S CB 1.283 64.571 63.200 0.146 0.000 1.004 21 S HN 0.746 nan 8.310 nan 0.000 0.475 22 c N 4.528 123.366 118.600 0.397 0.000 2.319 22 c HA 0.752 5.322 4.570 -0.000 0.000 0.323 22 c C -0.101 174.048 174.090 0.100 0.000 1.277 22 c CA -0.207 56.220 56.329 0.164 0.000 1.517 22 c CB -0.512 41.895 42.510 -0.171 0.000 2.206 22 c HN 0.819 nan 8.230 nan 0.000 0.486 23 T N 5.244 119.842 114.554 0.074 0.000 2.792 23 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 23 T C 0.582 175.304 174.700 0.035 0.000 0.990 23 T CA 0.042 62.176 62.100 0.057 0.000 0.960 23 T CB 1.678 70.583 68.868 0.062 0.000 0.939 23 T HN 1.032 nan 8.240 nan 0.000 0.439 24 G N 1.513 110.329 108.800 0.027 0.000 3.259 24 G HA2 0.747 4.707 3.960 -0.000 0.000 0.193 24 G HA3 0.747 4.707 3.960 -0.000 0.000 0.193 24 G C -0.525 174.387 174.900 0.021 0.000 1.457 24 G CA -0.271 44.841 45.100 0.020 0.000 0.771 24 G HN 0.767 nan 8.290 nan 0.000 0.765 25 T N -1.445 113.122 114.554 0.021 0.000 2.775 25 T HA 0.384 4.734 4.350 -0.000 0.000 0.320 25 T C 0.753 175.462 174.700 0.017 0.000 1.597 25 T CA 0.046 62.155 62.100 0.016 0.000 1.022 25 T CB 1.282 70.157 68.868 0.012 0.000 1.485 25 T HN 0.203 nan 8.240 nan 0.000 0.494 26 S N 0.582 116.284 115.700 0.002 0.000 2.500 26 S HA -0.057 4.413 4.470 -0.000 0.000 0.239 26 S C 1.747 176.328 174.600 -0.031 0.000 0.989 26 S CA 1.069 59.259 58.200 -0.017 0.000 0.951 26 S CB -0.077 63.109 63.200 -0.023 0.000 0.759 26 S HN 0.622 nan 8.310 nan 0.000 0.523 27 S N 1.227 116.928 115.700 0.002 0.000 2.558 27 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 27 S C 0.714 175.419 174.600 0.175 0.000 0.975 27 S CA 0.648 58.867 58.200 0.032 0.000 0.912 27 S CB -0.016 63.197 63.200 0.022 0.000 0.776 27 S HN 0.823 nan 8.310 nan 0.000 0.526 28 D N -0.160 120.332 120.400 0.153 0.000 2.845 28 D HA 0.098 4.738 4.640 -0.000 0.000 0.155 28 D C 1.468 177.892 176.300 0.207 0.000 1.490 28 D CA -0.279 53.850 54.000 0.215 0.000 1.548 28 D CB -0.261 40.573 40.800 0.056 0.000 1.523 28 D HN 0.011 nan 8.370 nan 0.000 0.233 29 V N 1.159 121.131 119.914 0.096 0.000 2.270 29 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 29 V C 1.636 177.774 176.094 0.073 0.000 1.043 29 V CA 1.677 64.019 62.300 0.072 0.000 1.014 29 V CB -1.112 30.731 31.823 0.034 0.000 0.645 29 V HN 0.403 nan 8.190 nan 0.000 0.447 30 G N -1.675 107.153 108.800 0.046 0.000 2.507 30 G HA2 0.456 4.416 3.960 -0.000 0.000 0.271 30 G HA3 0.456 4.416 3.960 -0.000 0.000 0.271 30 G C 0.884 175.778 174.900 -0.011 0.000 1.189 30 G CA 0.512 45.622 45.100 0.016 0.000 0.859 30 G HN 0.936 nan 8.290 nan 0.000 0.542 31 G N -0.111 108.642 108.800 -0.078 0.000 4.391 31 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.210 31 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.210 31 G C 0.258 174.971 174.900 -0.312 0.000 1.547 31 G CA 0.452 45.390 45.100 -0.271 0.000 1.103 31 G HN 0.952 nan 8.290 nan 0.000 0.637 32 Y N 0.886 121.231 120.300 0.075 0.000 2.545 32 Y HA 0.717 5.267 4.550 0.000 0.000 0.324 32 Y C 0.888 176.863 175.900 0.125 0.000 1.220 32 Y CA -1.101 57.083 58.100 0.139 0.000 1.290 32 Y CB 0.821 39.411 38.460 0.217 0.000 1.355 32 Y HN 0.262 nan 8.280 nan 0.000 0.516 33 N N 0.450 119.355 118.700 0.343 0.000 2.844 33 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 33 N C -1.728 173.721 175.510 -0.101 0.000 1.574 33 N CA -0.031 53.075 53.050 0.094 0.000 0.838 33 N CB 0.170 38.648 38.487 -0.014 0.000 1.177 33 N HN 0.627 nan 8.380 nan 0.000 0.495 34 Y N 0.161 120.497 120.300 0.059 0.000 2.734 34 Y HA 0.120 4.670 4.550 -0.000 0.000 0.251 34 Y C -0.159 175.772 175.900 0.051 0.000 1.049 34 Y CA -0.415 57.709 58.100 0.041 0.000 1.103 34 Y CB 0.837 39.289 38.460 -0.014 0.000 1.201 34 Y HN 0.102 nan 8.280 nan 0.000 0.618 35 V N 1.753 121.723 119.914 0.093 0.000 2.432 35 V HA 0.572 4.692 4.120 -0.000 0.000 0.271 35 V C -0.135 175.981 176.094 0.035 0.000 1.046 35 V CA 0.159 62.470 62.300 0.018 0.000 0.945 35 V CB 0.586 32.374 31.823 -0.058 0.000 0.992 35 V HN 0.347 nan 8.190 nan 0.000 0.471 36 S N 5.776 121.503 115.700 0.044 0.000 2.578 36 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 36 S C -1.187 173.452 174.600 0.066 0.000 1.091 36 S CA -0.573 57.683 58.200 0.093 0.000 1.032 36 S CB 1.408 64.653 63.200 0.075 0.000 1.064 36 S HN 0.806 nan 8.310 nan 0.000 0.508 37 W N 0.938 122.303 121.300 0.109 0.000 2.573 37 W HA 0.553 5.213 4.660 -0.000 0.000 0.326 37 W C -1.270 175.303 176.519 0.091 0.000 1.049 37 W CA -0.588 56.886 57.345 0.214 0.000 1.220 37 W CB 0.862 30.441 29.460 0.199 0.000 1.373 37 W HN 0.565 nan 8.180 nan 0.000 0.507 38 Y N 2.050 122.603 120.300 0.423 0.000 2.342 38 Y HA 0.215 4.765 4.550 -0.000 0.000 0.338 38 Y C 0.345 176.340 175.900 0.160 0.000 0.965 38 Y CA -1.442 56.824 58.100 0.278 0.000 1.159 38 Y CB 1.204 39.868 38.460 0.340 0.000 1.157 38 Y HN 0.280 nan 8.280 nan 0.000 0.486 39 Q N 4.584 124.411 119.800 0.046 0.000 2.377 39 Q HA 0.207 4.547 4.340 -0.000 0.000 0.249 39 Q C -1.136 174.716 176.000 -0.247 0.000 1.005 39 Q CA -0.548 55.040 55.803 -0.358 0.000 0.912 39 Q CB 0.972 29.451 28.738 -0.432 0.000 1.223 39 Q HN 0.846 nan 8.270 nan 0.000 0.459 40 Q N 4.060 123.722 119.800 -0.230 0.000 2.325 40 Q HA 0.232 4.572 4.340 -0.000 0.000 0.262 40 Q C -1.053 174.821 176.000 -0.212 0.000 0.968 40 Q CA -0.653 55.091 55.803 -0.098 0.000 0.877 40 Q CB 0.980 29.791 28.738 0.122 0.000 1.253 40 Q HN 0.640 nan 8.270 nan 0.000 0.448 41 H N 1.711 120.751 119.070 -0.050 0.000 2.615 41 H HA 0.209 4.765 4.556 -0.000 0.000 0.363 41 H C -0.267 175.049 175.328 -0.020 0.000 1.148 41 H CA 0.232 56.253 56.048 -0.046 0.000 1.401 41 H CB 1.277 31.013 29.762 -0.043 0.000 1.461 41 H HN 0.844 nan 8.280 nan 0.000 0.588 42 A N 1.828 124.740 122.820 0.154 0.000 2.515 42 A HA 0.250 4.570 4.320 -0.000 0.000 0.276 42 A C 1.167 178.784 177.584 0.056 0.000 1.104 42 A CA 0.683 52.769 52.037 0.081 0.000 0.822 42 A CB -1.365 17.671 19.000 0.060 0.000 1.016 42 A HN 0.976 nan 8.150 nan 0.000 0.530 43 G N 2.101 110.934 108.800 0.055 0.000 2.392 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.256 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.256 43 G C -0.233 174.687 174.900 0.033 0.000 0.920 43 G CA 0.690 45.812 45.100 0.036 0.000 1.316 43 G HN 0.928 nan 8.290 nan 0.000 0.416 44 K N -0.320 120.104 120.400 0.039 0.000 2.615 44 K HA 0.684 5.004 4.320 -0.000 0.000 0.291 44 K C 0.353 176.974 176.600 0.035 0.000 1.017 44 K CA -0.286 56.025 56.287 0.041 0.000 0.882 44 K CB 1.632 34.180 32.500 0.079 0.000 1.522 44 K HN 1.322 nan 8.250 nan 0.000 0.412 45 A N 2.771 125.608 122.820 0.029 0.000 2.584 45 A HA 0.176 4.496 4.320 -0.000 0.000 0.239 45 A C -2.137 175.473 177.584 0.043 0.000 1.043 45 A CA -0.143 51.910 52.037 0.027 0.000 0.756 45 A CB -0.645 18.367 19.000 0.020 0.000 0.963 45 A HN 0.208 nan 8.150 nan 0.000 0.511 46 P HA 0.492 nan 4.420 nan 0.000 0.297 46 P C -0.914 176.448 177.300 0.103 0.000 1.319 46 P CA -0.547 62.624 63.100 0.119 0.000 0.810 46 P CB 1.438 33.259 31.700 0.203 0.000 0.947 47 K N 1.919 122.340 120.400 0.035 0.000 2.259 47 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 47 K C -0.593 175.938 176.600 -0.114 0.000 0.936 47 K CA -0.935 55.325 56.287 -0.044 0.000 0.810 47 K CB 1.543 34.006 32.500 -0.062 0.000 1.143 47 K HN 0.280 nan 8.250 nan 0.000 0.427 48 V N 2.775 122.561 119.914 -0.213 0.000 2.567 48 V HA 0.407 4.527 4.120 -0.000 0.000 0.289 48 V C 0.790 176.767 176.094 -0.195 0.000 1.049 48 V CA -0.239 61.869 62.300 -0.319 0.000 0.969 48 V CB 0.750 32.300 31.823 -0.455 0.000 0.995 48 V HN 0.839 nan 8.190 nan 0.000 0.471 49 I N 0.398 120.889 120.570 -0.130 0.000 4.338 49 I HA 0.547 4.717 4.170 -0.000 0.000 0.315 49 I C 0.325 176.461 176.117 0.031 0.000 1.262 49 I CA 0.353 61.570 61.300 -0.138 0.000 1.298 49 I CB 0.708 38.473 38.000 -0.392 0.000 1.257 49 I HN 0.475 nan 8.210 nan 0.000 0.444 50 I N 0.987 121.642 120.570 0.143 0.000 2.569 50 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 50 I C 0.052 176.354 176.117 0.308 0.000 1.028 50 I CA -0.822 60.641 61.300 0.272 0.000 1.082 50 I CB 1.949 40.147 38.000 0.330 0.000 1.264 50 I HN 0.198 nan 8.210 nan 0.000 0.429 51 Y N 2.469 122.783 120.300 0.022 0.000 2.638 51 Y HA 0.517 5.067 4.550 -0.000 0.000 0.275 51 Y C 0.187 176.084 175.900 -0.005 0.000 1.122 51 Y CA -0.510 57.590 58.100 0.002 0.000 1.266 51 Y CB -0.330 38.122 38.460 -0.013 0.000 1.317 51 Y HN 0.419 nan 8.280 nan 0.000 0.501 52 E N 1.798 121.867 120.200 -0.219 0.000 2.873 52 E HA 0.475 4.825 4.350 -0.000 0.000 0.232 52 E C 0.265 176.752 176.600 -0.188 0.000 1.123 52 E CA -0.063 56.155 56.400 -0.303 0.000 0.809 52 E CB 1.540 30.924 29.700 -0.527 0.000 1.366 52 E HN 0.246 nan 8.360 nan 0.000 0.400 53 V N 0.435 120.316 119.914 -0.055 0.000 0.681 53 V HA -0.451 3.669 4.120 -0.000 0.000 0.092 53 V C 0.426 176.552 176.094 0.054 0.000 0.937 53 V CA 1.803 64.120 62.300 0.027 0.000 3.130 53 V CB -1.287 30.537 31.823 0.002 0.000 0.280 53 V HN 0.673 nan 8.190 nan 0.000 0.237 54 N N 1.511 120.209 118.700 -0.003 0.000 2.421 54 N HA 0.643 5.383 4.740 -0.000 0.000 0.285 54 N C -0.978 174.469 175.510 -0.104 0.000 1.027 54 N CA -0.533 52.516 53.050 -0.001 0.000 0.918 54 N CB 1.216 39.711 38.487 0.013 0.000 1.152 54 N HN 0.716 nan 8.380 nan 0.000 0.485 55 K N 1.520 121.862 120.400 -0.097 0.000 2.587 55 K HA 0.242 4.562 4.320 -0.000 0.000 0.256 55 K C -1.680 174.974 176.600 0.091 0.000 0.974 55 K CA -0.639 55.506 56.287 -0.237 0.000 0.855 55 K CB 0.853 32.772 32.500 -0.969 0.000 1.292 55 K HN 0.527 nan 8.250 nan 0.000 0.444 56 R N 4.817 125.400 120.500 0.139 0.000 2.210 56 R HA 0.468 4.808 4.340 -0.000 0.000 0.338 56 R C -2.242 174.232 176.300 0.290 0.000 1.062 56 R CA -0.894 55.325 56.100 0.198 0.000 0.902 56 R CB 0.417 30.784 30.300 0.112 0.000 1.050 56 R HN 0.389 nan 8.270 nan 0.000 0.461 57 P HA 0.324 nan 4.420 nan 0.000 0.293 57 P C -0.963 176.334 177.300 -0.005 0.000 1.305 57 P CA -0.865 62.253 63.100 0.031 0.000 0.874 57 P CB 1.178 32.741 31.700 -0.228 0.000 1.288 58 S N -0.186 115.481 115.700 -0.056 0.000 2.998 58 S HA 0.251 4.721 4.470 -0.000 0.000 0.348 58 S C 1.087 175.675 174.600 -0.020 0.000 1.210 58 S CA 1.332 59.511 58.200 -0.035 0.000 1.118 58 S CB -1.762 61.405 63.200 -0.055 0.000 0.832 58 S HN 0.926 nan 8.310 nan 0.000 0.516 59 G N 3.374 112.177 108.800 0.006 0.000 2.290 59 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.270 59 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.270 59 G C -0.149 174.767 174.900 0.027 0.000 0.891 59 G CA 0.104 45.216 45.100 0.020 0.000 1.321 59 G HN 0.970 nan 8.290 nan 0.000 0.425 60 V N 2.926 122.873 119.914 0.054 0.000 2.235 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.266 60 V C -1.192 175.013 176.094 0.184 0.000 1.055 60 V CA -1.601 60.756 62.300 0.095 0.000 0.844 60 V CB 0.958 32.810 31.823 0.048 0.000 1.097 60 V HN 0.534 nan 8.190 nan 0.000 0.453 61 P HA 0.296 nan 4.420 nan 0.000 0.271 61 P C -0.068 177.335 177.300 0.172 0.000 1.218 61 P CA 0.551 63.730 63.100 0.133 0.000 0.780 61 P CB 0.889 32.646 31.700 0.096 0.000 0.901 62 D N 0.387 120.833 120.400 0.077 0.000 10.186 62 D HA -0.143 4.497 4.640 -0.000 0.000 0.355 62 D C -0.665 175.608 176.300 -0.046 0.000 3.006 62 D CA -0.080 53.910 54.000 -0.017 0.000 2.406 62 D CB -0.049 40.697 40.800 -0.089 0.000 1.188 62 D HN 0.417 nan 8.370 nan 0.000 1.028 63 R N 1.236 121.633 120.500 -0.171 0.000 2.387 63 R HA 0.291 4.631 4.340 -0.000 0.000 0.321 63 R C -0.552 175.507 176.300 -0.402 0.000 1.174 63 R CA 0.356 56.338 56.100 -0.198 0.000 1.002 63 R CB -0.644 29.544 30.300 -0.186 0.000 1.028 63 R HN 0.183 nan 8.270 nan 0.000 0.482 64 F N 1.042 120.969 119.950 -0.039 0.000 2.676 64 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 64 F C 0.138 175.915 175.800 -0.040 0.000 1.141 64 F CA -0.688 57.280 58.000 -0.053 0.000 1.133 64 F CB 1.367 40.358 39.000 -0.016 0.000 1.376 64 F HN 0.282 nan 8.300 nan 0.000 0.491 65 S N 0.712 116.444 115.700 0.054 0.000 2.525 65 S HA 0.876 5.346 4.470 -0.000 0.000 0.290 65 S C 0.051 174.675 174.600 0.041 0.000 1.152 65 S CA -0.816 57.403 58.200 0.032 0.000 1.072 65 S CB 1.885 65.073 63.200 -0.019 0.000 1.027 65 S HN 0.673 nan 8.310 nan 0.000 0.500 66 G N 0.190 109.034 108.800 0.074 0.000 2.470 66 G HA2 0.586 4.546 3.960 -0.000 0.000 0.320 66 G HA3 0.586 4.546 3.960 -0.000 0.000 0.320 66 G C -0.950 174.003 174.900 0.089 0.000 1.245 66 G CA -0.743 44.431 45.100 0.123 0.000 0.935 66 G HN 0.922 nan 8.290 nan 0.000 0.476 67 S N 1.121 116.889 115.700 0.113 0.000 2.566 67 S HA 0.561 5.031 4.470 -0.000 0.000 0.273 67 S C -1.033 173.635 174.600 0.114 0.000 1.157 67 S CA -0.872 57.375 58.200 0.080 0.000 0.938 67 S CB 1.620 64.847 63.200 0.045 0.000 1.087 67 S HN 0.744 nan 8.310 nan 0.000 0.474 68 K N 2.394 122.848 120.400 0.089 0.000 2.244 68 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 68 K C -0.619 176.015 176.600 0.057 0.000 0.951 68 K CA -0.488 55.852 56.287 0.088 0.000 0.826 68 K CB 1.358 33.905 32.500 0.079 0.000 1.108 68 K HN 0.641 nan 8.250 nan 0.000 0.433 69 S N 3.350 119.084 115.700 0.057 0.000 2.695 69 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 69 S C 0.814 175.435 174.600 0.036 0.000 1.203 69 S CA 0.180 58.404 58.200 0.039 0.000 1.061 69 S CB 0.414 63.636 63.200 0.036 0.000 1.152 69 S HN 1.064 nan 8.310 nan 0.000 0.495 70 G N 4.620 113.437 108.800 0.028 0.000 3.879 70 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.318 70 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.318 70 G C 0.742 175.658 174.900 0.027 0.000 1.344 70 G CA 0.707 45.820 45.100 0.022 0.000 1.024 70 G HN 0.678 nan 8.290 nan 0.000 0.681 71 N N 0.573 119.291 118.700 0.029 0.000 2.184 71 N HA 0.340 5.080 4.740 -0.000 0.000 0.206 71 N C -0.072 175.462 175.510 0.039 0.000 1.151 71 N CA 1.140 54.208 53.050 0.029 0.000 0.878 71 N CB 0.861 39.361 38.487 0.021 0.000 1.014 71 N HN 0.569 nan 8.380 nan 0.000 0.512 72 T N -0.152 114.432 114.554 0.050 0.000 2.812 72 T HA 0.775 5.125 4.350 -0.000 0.000 0.282 72 T C -0.808 173.948 174.700 0.093 0.000 0.990 72 T CA -0.617 61.525 62.100 0.070 0.000 0.960 72 T CB 0.956 69.865 68.868 0.070 0.000 0.948 72 T HN 0.117 nan 8.240 nan 0.000 0.438 73 A N 3.223 126.116 122.820 0.122 0.000 2.248 73 A HA 0.962 5.282 4.320 -0.000 0.000 0.316 73 A C -0.000 177.785 177.584 0.335 0.000 1.101 73 A CA -0.450 51.704 52.037 0.195 0.000 0.875 73 A CB 0.903 19.994 19.000 0.153 0.000 1.207 73 A HN 1.372 nan 8.150 nan 0.000 0.504 74 S N -0.892 115.065 115.700 0.429 0.000 2.565 74 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 74 S C -1.305 173.395 174.600 0.167 0.000 1.144 74 S CA -0.484 57.919 58.200 0.339 0.000 0.849 74 S CB 0.534 63.817 63.200 0.138 0.000 1.103 74 S HN 1.942 nan 8.310 nan 0.000 0.455 75 L N 1.042 122.113 121.223 -0.254 0.000 2.333 75 L HA 0.974 5.314 4.340 -0.000 0.000 0.263 75 L C -0.940 175.742 176.870 -0.314 0.000 1.014 75 L CA 0.082 54.679 54.840 -0.405 0.000 0.820 75 L CB 2.320 43.774 42.059 -1.009 0.000 1.352 75 L HN 0.916 nan 8.230 nan 0.000 0.421 76 T N 1.875 116.299 114.554 -0.216 0.000 2.909 76 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 76 T C -1.127 173.394 174.700 -0.298 0.000 1.073 76 T CA -0.301 61.663 62.100 -0.228 0.000 0.999 76 T CB 1.775 70.548 68.868 -0.158 0.000 1.098 76 T HN 0.618 nan 8.240 nan 0.000 0.477 77 V N 0.775 120.479 119.914 -0.349 0.000 2.225 77 V HA 0.567 4.687 4.120 -0.000 0.000 0.264 77 V C 0.077 175.981 176.094 -0.317 0.000 1.067 77 V CA -0.728 61.285 62.300 -0.477 0.000 0.903 77 V CB 0.408 31.959 31.823 -0.453 0.000 1.136 77 V HN 0.733 nan 8.190 nan 0.000 0.456 78 S N 3.490 119.020 115.700 -0.284 0.000 2.481 78 S HA 0.639 5.108 4.470 -0.000 0.000 0.276 78 S C 0.954 175.446 174.600 -0.179 0.000 1.247 78 S CA 0.540 58.628 58.200 -0.187 0.000 1.053 78 S CB 0.639 63.753 63.200 -0.143 0.000 0.925 78 S HN 2.136 nan 8.310 nan 0.000 0.491 79 G N 3.633 112.351 108.800 -0.136 0.000 2.828 79 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.262 79 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.262 79 G C -0.444 174.385 174.900 -0.117 0.000 1.033 79 G CA -0.822 44.214 45.100 -0.107 0.000 1.248 79 G HN 0.660 nan 8.290 nan 0.000 0.551 80 L N 1.194 122.357 121.223 -0.100 0.000 2.410 80 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 80 L C 0.852 177.686 176.870 -0.061 0.000 1.144 80 L CA 0.141 54.927 54.840 -0.090 0.000 0.863 80 L CB 0.771 42.785 42.059 -0.075 0.000 1.140 80 L HN 0.648 nan 8.230 nan 0.000 0.463 81 Q N 1.982 121.754 119.800 -0.048 0.000 2.306 81 Q HA 0.465 4.805 4.340 -0.000 0.000 0.265 81 Q C 0.380 176.386 176.000 0.009 0.000 1.022 81 Q CA -0.478 55.316 55.803 -0.016 0.000 0.853 81 Q CB 1.863 30.601 28.738 0.001 0.000 1.327 81 Q HN 0.661 nan 8.270 nan 0.000 0.449 82 A N 1.464 124.286 122.820 0.003 0.000 2.072 82 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 82 A C 1.439 179.056 177.584 0.055 0.000 1.156 82 A CA 0.981 53.020 52.037 0.004 0.000 0.701 82 A CB -0.357 18.609 19.000 -0.057 0.000 0.816 82 A HN 0.894 nan 8.150 nan 0.000 0.458 83 E N 0.659 120.902 120.200 0.071 0.000 2.204 83 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 83 E C 0.549 177.304 176.600 0.257 0.000 0.990 83 E CA 1.183 57.655 56.400 0.121 0.000 0.821 83 E CB -0.412 29.352 29.700 0.107 0.000 0.750 83 E HN 0.456 nan 8.360 nan 0.000 0.477 84 D N 1.376 121.916 120.400 0.233 0.000 2.310 84 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 84 D C 0.234 176.721 176.300 0.312 0.000 0.965 84 D CA 0.605 54.796 54.000 0.318 0.000 0.879 84 D CB -0.257 40.700 40.800 0.262 0.000 0.921 84 D HN 0.338 nan 8.370 nan 0.000 0.510 85 E N 0.289 120.632 120.200 0.238 0.000 2.491 85 E HA 0.234 4.584 4.350 -0.000 0.000 0.250 85 E C -0.217 176.517 176.600 0.224 0.000 1.061 85 E CA -0.316 56.214 56.400 0.217 0.000 0.942 85 E CB 0.297 30.101 29.700 0.173 0.000 0.957 85 E HN 0.169 nan 8.360 nan 0.000 0.480 86 A N 4.434 127.343 122.820 0.149 0.000 5.450 86 A HA 0.409 4.729 4.320 -0.000 0.000 0.198 86 A C -1.396 176.126 177.584 -0.103 0.000 0.883 86 A CA -0.707 51.292 52.037 -0.063 0.000 0.784 86 A CB 0.992 19.693 19.000 -0.498 0.000 2.043 86 A HN 0.587 nan 8.150 nan 0.000 0.994 87 D N -1.093 119.101 120.400 -0.343 0.000 2.757 87 D HA 0.637 5.277 4.640 -0.000 0.000 0.249 87 D C -2.042 173.904 176.300 -0.590 0.000 1.168 87 D CA 0.145 53.950 54.000 -0.326 0.000 0.870 87 D CB 1.401 42.066 40.800 -0.225 0.000 1.411 87 D HN 0.332 nan 8.370 nan 0.000 0.525 88 Y N 1.969 122.119 120.300 -0.250 0.000 2.341 88 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 88 Y C -0.750 175.103 175.900 -0.079 0.000 0.965 88 Y CA -0.738 57.337 58.100 -0.042 0.000 1.108 88 Y CB 0.926 39.410 38.460 0.040 0.000 1.180 88 Y HN 0.321 nan 8.280 nan 0.000 0.458 89 Y N 1.678 122.307 120.300 0.549 0.000 2.524 89 Y HA 0.650 5.200 4.550 -0.000 0.000 0.344 89 Y C 0.263 176.417 175.900 0.424 0.000 1.012 89 Y CA -1.524 56.827 58.100 0.420 0.000 1.068 89 Y CB 1.500 40.116 38.460 0.260 0.000 1.249 89 Y HN 0.756 nan 8.280 nan 0.000 0.468 90 c N -1.011 117.661 118.600 0.121 0.000 2.822 90 c HA 0.977 5.547 4.570 -0.000 0.000 0.341 90 c C -0.405 173.540 174.090 -0.241 0.000 1.301 90 c CA -0.911 55.122 56.329 -0.493 0.000 1.706 90 c CB 1.428 43.083 42.510 -1.425 0.000 2.178 90 c HN 0.777 nan 8.230 nan 0.000 0.481 91 S N 0.062 115.580 115.700 -0.305 0.000 2.537 91 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 91 S C -0.971 173.545 174.600 -0.141 0.000 1.148 91 S CA -0.384 57.624 58.200 -0.319 0.000 0.868 91 S CB 1.949 64.841 63.200 -0.513 0.000 1.115 91 S HN 1.360 nan 8.310 nan 0.000 0.461 92 S N 1.485 117.123 115.700 -0.104 0.000 2.549 92 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 92 S C -1.163 173.381 174.600 -0.095 0.000 1.109 92 S CA -0.792 57.395 58.200 -0.020 0.000 0.905 92 S CB 1.030 64.229 63.200 -0.001 0.000 1.081 92 S HN 0.656 nan 8.310 nan 0.000 0.477 93 Y N 1.970 122.031 120.300 -0.398 0.000 2.357 93 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 93 Y C 1.284 176.815 175.900 -0.614 0.000 1.260 93 Y CA 0.184 57.756 58.100 -0.880 0.000 1.425 93 Y CB 0.720 38.446 38.460 -1.224 0.000 1.326 93 Y HN 0.964 nan 8.280 nan 0.000 0.580 94 E N 1.831 121.415 120.200 -1.027 0.000 2.639 94 E HA 0.488 4.838 4.350 -0.000 0.000 0.225 94 E C 0.636 176.892 176.600 -0.573 0.000 0.921 94 E CA 0.226 56.317 56.400 -0.516 0.000 1.184 94 E CB 0.659 30.191 29.700 -0.280 0.000 1.160 94 E HN 0.896 nan 8.360 nan 0.000 0.547 95 G N 1.347 109.301 108.800 -1.410 0.000 2.280 95 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.277 95 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.277 95 G C -0.497 173.952 174.900 -0.753 0.000 1.288 95 G CA -0.537 44.037 45.100 -0.876 0.000 1.075 95 G HN 0.151 nan 8.290 nan 0.000 0.480 96 S N 1.190 116.737 115.700 -0.254 0.000 3.507 96 S HA -0.058 4.412 4.470 -0.000 0.000 0.139 96 S C 0.971 175.499 174.600 -0.119 0.000 0.333 96 S CA 1.816 59.949 58.200 -0.111 0.000 1.411 96 S CB -0.862 62.293 63.200 -0.076 0.000 0.973 96 S HN 1.339 nan 8.310 nan 0.000 0.248 97 D N -0.137 120.256 120.400 -0.011 0.000 3.047 97 D HA -0.222 4.418 4.640 -0.000 0.000 0.220 97 D C 0.067 176.436 176.300 0.114 0.000 1.189 97 D CA 1.966 56.064 54.000 0.162 0.000 0.899 97 D CB -1.572 39.315 40.800 0.145 0.000 1.104 97 D HN 0.886 nan 8.370 nan 0.000 0.395 98 N N -0.499 118.065 118.700 -0.226 0.000 2.492 98 N HA 0.571 5.311 4.740 -0.000 0.000 0.289 98 N C -0.474 174.854 175.510 -0.304 0.000 1.133 98 N CA -0.519 52.467 53.050 -0.106 0.000 0.961 98 N CB 0.674 39.098 38.487 -0.105 0.000 1.186 98 N HN -0.164 nan 8.380 nan 0.000 0.493 99 F N 0.203 120.119 119.950 -0.057 0.000 2.508 99 F HA 0.572 5.099 4.527 -0.000 0.000 0.325 99 F C 0.114 175.870 175.800 -0.073 0.000 1.090 99 F CA -1.058 56.897 58.000 -0.074 0.000 0.945 99 F CB 1.411 40.371 39.000 -0.066 0.000 1.156 99 F HN 0.131 nan 8.300 nan 0.000 0.463 100 V N 3.437 123.363 119.914 0.019 0.000 2.919 100 V HA 0.615 4.735 4.120 -0.000 0.000 0.316 100 V C -1.156 174.853 176.094 -0.142 0.000 1.077 100 V CA -0.696 61.623 62.300 0.032 0.000 0.977 100 V CB 1.907 33.729 31.823 -0.001 0.000 1.039 100 V HN 0.580 nan 8.190 nan 0.000 0.441 101 F N 2.081 122.011 119.950 -0.033 0.000 2.525 101 F HA 0.841 5.368 4.527 -0.000 0.000 0.346 101 F C 0.948 176.731 175.800 -0.028 0.000 1.072 101 F CA 0.043 58.001 58.000 -0.069 0.000 1.033 101 F CB 1.566 40.463 39.000 -0.172 0.000 1.324 101 F HN 0.636 nan 8.300 nan 0.000 0.491 102 G N -1.053 107.870 108.800 0.206 0.000 2.441 102 G HA2 0.444 4.404 3.960 -0.000 0.000 0.334 102 G HA3 0.444 4.404 3.960 -0.000 0.000 0.334 102 G C 0.141 175.215 174.900 0.290 0.000 1.161 102 G CA -0.509 44.694 45.100 0.172 0.000 0.935 102 G HN 0.661 nan 8.290 nan 0.000 0.488 103 T N -1.444 113.245 114.554 0.226 0.000 3.227 103 T HA 0.399 4.749 4.350 -0.000 0.000 0.257 103 T C 1.285 176.166 174.700 0.302 0.000 1.162 103 T CA 0.589 62.827 62.100 0.228 0.000 1.051 103 T CB -0.750 68.204 68.868 0.143 0.000 0.953 103 T HN 2.116 nan 8.240 nan 0.000 0.535 104 G N 0.161 109.174 108.800 0.355 0.000 2.755 104 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.686 104 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.686 104 G C -0.548 174.384 174.900 0.054 0.000 1.427 104 G CA -0.567 44.559 45.100 0.044 0.000 0.873 104 G HN 0.568 nan 8.290 nan 0.000 0.580 105 T N 1.342 115.887 114.554 -0.015 0.000 2.937 105 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 105 T C 0.028 174.758 174.700 0.050 0.000 0.991 105 T CA -0.628 61.514 62.100 0.070 0.000 0.990 105 T CB 1.670 70.620 68.868 0.137 0.000 0.991 105 T HN 0.731 nan 8.240 nan 0.000 0.440 106 K N 2.697 123.130 120.400 0.055 0.000 2.312 106 K HA 0.526 4.846 4.320 -0.000 0.000 0.287 106 K C -0.858 175.813 176.600 0.118 0.000 1.062 106 K CA -0.342 55.987 56.287 0.071 0.000 0.934 106 K CB 0.485 33.023 32.500 0.063 0.000 1.027 106 K HN 0.320 nan 8.250 nan 0.000 0.478 107 V N 4.992 125.020 119.914 0.190 0.000 2.357 107 V HA 0.313 4.432 4.120 -0.000 0.000 0.284 107 V C -0.336 175.852 176.094 0.156 0.000 1.018 107 V CA -0.691 61.715 62.300 0.176 0.000 0.841 107 V CB 1.349 33.303 31.823 0.218 0.000 0.991 107 V HN 0.997 nan 8.190 nan 0.000 0.437 108 T N 2.454 117.069 114.554 0.103 0.000 2.888 108 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 108 T C -0.391 174.351 174.700 0.070 0.000 1.017 108 T CA -0.715 61.446 62.100 0.103 0.000 1.022 108 T CB 1.884 70.817 68.868 0.107 0.000 1.013 108 T HN 0.232 nan 8.240 nan 0.000 0.465 109 V N 2.432 122.388 119.914 0.070 0.000 2.973 109 V HA 0.581 4.700 4.120 -0.000 0.000 0.314 109 V C -0.320 175.795 176.094 0.034 0.000 1.066 109 V CA -1.048 61.271 62.300 0.032 0.000 1.021 109 V CB 1.373 33.203 31.823 0.013 0.000 1.076 109 V HN 0.726 nan 8.190 nan 0.000 0.462 110 L N 1.119 122.350 121.223 0.013 0.000 2.333 110 L HA 0.797 5.137 4.340 -0.000 0.000 0.263 110 L C 0.978 177.844 176.870 -0.006 0.000 1.014 110 L CA 0.740 55.592 54.840 0.019 0.000 0.820 110 L CB 1.038 43.108 42.059 0.020 0.000 1.352 110 L HN 0.913 nan 8.230 nan 0.000 0.421 111 G N 1.101 109.904 108.800 0.004 0.000 2.225 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 111 G C 0.386 175.264 174.900 -0.036 0.000 0.988 111 G CA 0.048 45.143 45.100 -0.008 0.000 0.625 111 G HN 0.571 nan 8.290 nan 0.000 0.527 112 Q N 1.767 121.512 119.800 -0.092 0.000 2.262 112 Q HA 0.321 4.661 4.340 -0.000 0.000 0.298 112 Q C -1.842 174.085 176.000 -0.122 0.000 1.083 112 Q CA -0.489 55.190 55.803 -0.207 0.000 0.962 112 Q CB 0.402 28.838 28.738 -0.503 0.000 1.104 112 Q HN 0.390 nan 8.270 nan 0.000 0.376 113 P HA 0.082 nan 4.420 nan 0.000 0.274 113 P C -0.825 176.569 177.300 0.156 0.000 1.256 113 P CA -0.404 62.722 63.100 0.044 0.000 0.795 113 P CB 0.695 32.414 31.700 0.032 0.000 1.038 114 K N 0.094 120.598 120.400 0.173 0.000 2.185 114 K HA 0.655 4.975 4.320 -0.000 0.000 0.271 114 K C -0.496 176.239 176.600 0.225 0.000 1.013 114 K CA -0.233 56.192 56.287 0.230 0.000 0.943 114 K CB 0.650 33.233 32.500 0.137 0.000 0.998 114 K HN 0.535 nan 8.250 nan 0.000 0.468 115 A N 2.968 125.983 122.820 0.326 0.000 2.437 115 A HA 0.340 4.660 4.320 -0.000 0.000 0.293 115 A C -1.235 176.571 177.584 0.369 0.000 1.038 115 A CA -0.922 51.283 52.037 0.280 0.000 0.708 115 A CB 0.731 19.873 19.000 0.238 0.000 1.251 115 A HN 0.896 nan 8.150 nan 0.000 0.409 116 N N 3.630 122.484 118.700 0.258 0.000 2.518 116 N HA 0.504 5.243 4.740 -0.000 0.000 0.283 116 N C -2.392 173.139 175.510 0.035 0.000 1.119 116 N CA -1.370 51.801 53.050 0.201 0.000 0.983 116 N CB 1.287 39.881 38.487 0.178 0.000 1.139 116 N HN 0.501 nan 8.380 nan 0.000 0.465 117 P HA -0.003 nan 4.420 nan 0.000 0.271 117 P C -0.702 176.579 177.300 -0.031 0.000 1.233 117 P CA -0.028 62.998 63.100 -0.122 0.000 0.789 117 P CB 0.495 31.878 31.700 -0.529 0.000 0.951 118 T N 1.142 115.715 114.554 0.032 0.000 2.738 118 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 118 T C -0.016 174.691 174.700 0.012 0.000 0.962 118 T CA -0.311 61.809 62.100 0.032 0.000 0.972 118 T CB 0.070 68.977 68.868 0.064 0.000 0.928 118 T HN 0.072 nan 8.240 nan 0.000 0.474 119 V N 5.154 125.055 119.914 -0.021 0.000 2.333 119 V HA 0.367 4.487 4.120 -0.000 0.000 0.274 119 V C 0.348 176.428 176.094 -0.023 0.000 1.028 119 V CA -0.641 61.638 62.300 -0.036 0.000 0.851 119 V CB 0.999 32.774 31.823 -0.079 0.000 1.000 119 V HN 0.912 nan 8.190 nan 0.000 0.456 120 T N 6.393 120.960 114.554 0.023 0.000 2.864 120 T HA 0.477 4.827 4.350 -0.000 0.000 0.310 120 T C -0.490 174.214 174.700 0.007 0.000 1.040 120 T CA -0.361 61.710 62.100 -0.049 0.000 0.977 120 T CB 1.230 70.086 68.868 -0.020 0.000 0.976 120 T HN 0.327 nan 8.240 nan 0.000 0.459 121 L N 3.931 125.099 121.223 -0.093 0.000 2.350 121 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 121 L C -1.369 175.429 176.870 -0.119 0.000 1.099 121 L CA -0.399 54.458 54.840 0.028 0.000 0.808 121 L CB 0.038 42.109 42.059 0.020 0.000 1.149 121 L HN 0.505 nan 8.230 nan 0.000 0.442 122 F N 5.400 125.399 119.950 0.081 0.000 2.547 122 F HA 0.594 5.121 4.527 -0.000 0.000 0.316 122 F C -2.135 173.666 175.800 0.002 0.000 1.121 122 F CA -1.756 56.270 58.000 0.043 0.000 0.911 122 F CB 1.595 40.610 39.000 0.024 0.000 1.179 122 F HN 0.409 nan 8.300 nan 0.000 0.443 123 P HA 0.361 nan 4.420 nan 0.000 0.282 123 P C -2.808 174.376 177.300 -0.193 0.000 1.259 123 P CA -2.305 60.727 63.100 -0.113 0.000 0.826 123 P CB 0.491 32.216 31.700 0.042 0.000 1.064 124 P HA 0.022 nan 4.420 nan 0.000 0.264 124 P C -0.009 177.188 177.300 -0.172 0.000 1.193 124 P CA 0.313 63.189 63.100 -0.372 0.000 0.763 124 P CB -0.200 31.140 31.700 -0.600 0.000 0.810 125 S N 1.470 117.107 115.700 -0.105 0.000 2.549 125 S HA 0.017 4.487 4.470 -0.000 0.000 0.286 125 S C 1.543 176.127 174.600 -0.027 0.000 1.314 125 S CA 0.022 58.198 58.200 -0.041 0.000 1.062 125 S CB 0.040 63.215 63.200 -0.042 0.000 0.865 125 S HN 0.555 nan 8.310 nan 0.000 0.498 126 S N 2.743 118.450 115.700 0.012 0.000 2.372 126 S HA -0.313 4.157 4.470 -0.000 0.000 0.227 126 S C 1.391 175.998 174.600 0.013 0.000 1.044 126 S CA 1.683 59.902 58.200 0.032 0.000 1.050 126 S CB -0.881 62.344 63.200 0.042 0.000 0.901 126 S HN 0.803 nan 8.310 nan 0.000 0.447 127 E N 2.199 122.398 120.200 -0.001 0.000 2.049 127 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 127 E C 2.212 178.800 176.600 -0.021 0.000 1.007 127 E CA 1.803 58.197 56.400 -0.010 0.000 0.809 127 E CB -0.510 29.180 29.700 -0.016 0.000 0.749 127 E HN 0.990 nan 8.360 nan 0.000 0.450 128 E N 0.698 120.874 120.200 -0.040 0.000 2.204 128 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 128 E C 1.742 178.314 176.600 -0.047 0.000 0.989 128 E CA 0.932 57.297 56.400 -0.059 0.000 0.824 128 E CB -0.271 29.372 29.700 -0.095 0.000 0.756 128 E HN 0.224 nan 8.360 nan 0.000 0.477 129 L N 0.643 121.851 121.223 -0.026 0.000 2.179 129 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 129 L C 2.608 179.491 176.870 0.023 0.000 1.096 129 L CA 1.097 55.944 54.840 0.011 0.000 0.779 129 L CB -0.362 41.733 42.059 0.060 0.000 0.922 129 L HN 0.055 nan 8.230 nan 0.000 0.443 130 Q N 0.040 119.849 119.800 0.015 0.000 2.119 130 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 130 Q C 2.295 178.299 176.000 0.006 0.000 0.972 130 Q CA 1.396 57.208 55.803 0.015 0.000 0.847 130 Q CB -0.209 28.536 28.738 0.012 0.000 0.903 130 Q HN 0.584 nan 8.270 nan 0.000 0.433 131 A N 0.344 123.161 122.820 -0.005 0.000 2.206 131 A HA -0.091 4.229 4.320 -0.000 0.000 0.211 131 A C 0.768 178.346 177.584 -0.011 0.000 1.158 131 A CA 0.972 53.001 52.037 -0.013 0.000 0.761 131 A CB -0.353 18.631 19.000 -0.026 0.000 0.801 131 A HN 0.674 nan 8.150 nan 0.000 0.473 132 N N -2.894 115.804 118.700 -0.004 0.000 3.016 132 N HA -0.132 4.608 4.740 -0.000 0.000 0.223 132 N C -0.410 175.096 175.510 -0.008 0.000 0.922 132 N CA 0.745 53.797 53.050 0.004 0.000 0.998 132 N CB -0.562 37.928 38.487 0.005 0.000 1.064 132 N HN 0.329 nan 8.380 nan 0.000 0.566 133 K N 0.428 120.810 120.400 -0.031 0.000 2.354 133 K HA 0.912 5.232 4.320 -0.000 0.000 0.238 133 K C -0.532 176.013 176.600 -0.092 0.000 1.068 133 K CA -0.231 56.022 56.287 -0.057 0.000 0.925 133 K CB 1.208 33.665 32.500 -0.071 0.000 1.286 133 K HN 0.169 nan 8.250 nan 0.000 0.500 134 A N 0.367 123.101 122.820 -0.143 0.000 2.511 134 A HA 0.512 4.832 4.320 -0.000 0.000 0.292 134 A C -1.207 176.204 177.584 -0.289 0.000 1.045 134 A CA -0.682 51.201 52.037 -0.255 0.000 0.870 134 A CB 0.595 19.412 19.000 -0.306 0.000 1.361 134 A HN 0.558 nan 8.150 nan 0.000 0.396 135 T N 1.535 115.906 114.554 -0.304 0.000 2.863 135 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 135 T C -0.477 174.049 174.700 -0.290 0.000 1.009 135 T CA -0.535 61.401 62.100 -0.275 0.000 0.989 135 T CB 1.477 70.205 68.868 -0.234 0.000 1.004 135 T HN 0.509 nan 8.240 nan 0.000 0.455 136 L N 2.340 123.404 121.223 -0.266 0.000 2.341 136 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 136 L C -0.791 176.130 176.870 0.085 0.000 1.005 136 L CA -1.134 53.631 54.840 -0.124 0.000 0.818 136 L CB 1.946 43.889 42.059 -0.193 0.000 1.259 136 L HN 0.424 nan 8.230 nan 0.000 0.418 137 V N 1.556 121.617 119.914 0.246 0.000 2.555 137 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 137 V C -0.645 175.744 176.094 0.491 0.000 1.038 137 V CA -0.649 61.833 62.300 0.303 0.000 0.887 137 V CB 2.111 33.921 31.823 -0.023 0.000 0.991 137 V HN 0.838 nan 8.190 nan 0.000 0.434 138 c N 6.183 125.049 118.600 0.443 0.000 2.340 138 c HA 0.608 5.178 4.570 -0.000 0.000 0.323 138 c C -0.544 173.684 174.090 0.230 0.000 1.260 138 c CA -0.564 55.925 56.329 0.267 0.000 1.464 138 c CB 0.377 42.875 42.510 -0.021 0.000 2.156 138 c HN 0.847 nan 8.230 nan 0.000 0.476 139 L N 7.952 129.331 121.223 0.261 0.000 2.294 139 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 139 L C -0.610 176.343 176.870 0.140 0.000 1.015 139 L CA -0.123 54.841 54.840 0.206 0.000 0.831 139 L CB 1.003 43.223 42.059 0.269 0.000 1.217 139 L HN 0.670 nan 8.230 nan 0.000 0.420 140 I N 4.409 125.043 120.570 0.106 0.000 2.304 140 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 140 I C 0.376 176.658 176.117 0.275 0.000 1.018 140 I CA -0.100 61.223 61.300 0.039 0.000 1.260 140 I CB 1.399 39.303 38.000 -0.160 0.000 1.390 140 I HN 0.596 nan 8.210 nan 0.000 0.475 141 S N 2.787 118.658 115.700 0.284 0.000 2.685 141 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 141 S C -0.467 174.344 174.600 0.352 0.000 1.159 141 S CA -0.767 57.644 58.200 0.352 0.000 0.833 141 S CB 1.969 65.279 63.200 0.184 0.000 1.151 141 S HN 0.660 nan 8.310 nan 0.000 0.485 142 D N 0.125 120.652 120.400 0.213 0.000 2.708 142 D HA -0.122 4.518 4.640 -0.000 0.000 0.236 142 D C -0.539 175.900 176.300 0.231 0.000 1.146 142 D CA 1.582 55.675 54.000 0.155 0.000 0.662 142 D CB -1.810 39.061 40.800 0.118 0.000 1.059 142 D HN 0.594 nan 8.370 nan 0.000 0.428 143 F N -1.163 118.809 119.950 0.038 0.000 2.495 143 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 143 F C -0.671 175.219 175.800 0.151 0.000 1.103 143 F CA -1.589 56.385 58.000 -0.043 0.000 0.949 143 F CB 1.293 40.033 39.000 -0.434 0.000 1.142 143 F HN -0.101 nan 8.300 nan 0.000 0.457 144 Y N 4.548 124.980 120.300 0.220 0.000 2.406 144 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 144 Y C -2.817 173.262 175.900 0.298 0.000 0.975 144 Y CA -2.593 55.616 58.100 0.181 0.000 1.056 144 Y CB 2.652 41.186 38.460 0.125 0.000 1.210 144 Y HN 0.529 nan 8.280 nan 0.000 0.448 145 P HA 0.183 nan 4.420 nan 0.000 0.276 145 P C 0.006 177.033 177.300 -0.455 0.000 1.261 145 P CA -0.276 62.248 63.100 -0.960 0.000 0.800 145 P CB 1.044 32.306 31.700 -0.730 0.000 1.066 146 G N -0.320 107.873 108.800 -1.013 0.000 3.392 146 G HA2 0.370 4.330 3.960 -0.000 0.000 0.247 146 G HA3 0.370 4.330 3.960 -0.000 0.000 0.247 146 G C 0.186 174.920 174.900 -0.277 0.000 1.161 146 G CA -0.123 44.358 45.100 -1.032 0.000 1.739 146 G HN 0.692 nan 8.290 nan 0.000 0.619 147 A N 0.063 122.890 122.820 0.011 0.000 2.330 147 A HA 0.825 5.145 4.320 -0.000 0.000 0.313 147 A C -0.966 176.731 177.584 0.188 0.000 1.124 147 A CA -0.532 51.543 52.037 0.064 0.000 0.774 147 A CB 2.206 21.187 19.000 -0.031 0.000 1.198 147 A HN 0.483 nan 8.150 nan 0.000 0.465 148 V N 1.341 121.316 119.914 0.102 0.000 3.147 148 V HA 0.746 4.866 4.120 -0.000 0.000 0.299 148 V C -0.710 175.371 176.094 -0.022 0.000 1.302 148 V CA -0.276 62.026 62.300 0.003 0.000 1.015 148 V CB 3.024 34.726 31.823 -0.201 0.000 1.086 148 V HN 1.222 nan 8.190 nan 0.000 0.437 149 T N 0.396 114.916 114.554 -0.056 0.000 2.952 149 T HA 0.759 5.109 4.350 -0.000 0.000 0.305 149 T C -1.101 173.549 174.700 -0.083 0.000 1.064 149 T CA -0.741 61.331 62.100 -0.048 0.000 1.008 149 T CB 1.674 70.527 68.868 -0.024 0.000 1.078 149 T HN 0.522 nan 8.240 nan 0.000 0.459 150 V N 1.235 121.104 119.914 -0.075 0.000 2.417 150 V HA 0.854 4.974 4.120 -0.000 0.000 0.291 150 V C 0.394 176.426 176.094 -0.103 0.000 1.024 150 V CA -0.925 61.295 62.300 -0.133 0.000 0.861 150 V CB 0.825 32.572 31.823 -0.126 0.000 0.985 150 V HN 1.295 nan 8.190 nan 0.000 0.436 151 A N 3.945 126.663 122.820 -0.169 0.000 2.311 151 A HA 0.940 5.260 4.320 -0.000 0.000 0.334 151 A C -1.484 175.943 177.584 -0.261 0.000 1.139 151 A CA -0.580 51.401 52.037 -0.093 0.000 0.830 151 A CB 1.084 20.056 19.000 -0.046 0.000 1.234 151 A HN 0.817 nan 8.150 nan 0.000 0.483 152 W N 0.335 121.652 121.300 0.028 0.000 2.864 152 W HA 0.638 5.298 4.660 -0.000 0.000 0.343 152 W C -0.378 176.192 176.519 0.085 0.000 1.109 152 W CA -0.376 57.006 57.345 0.061 0.000 1.192 152 W CB 2.021 31.514 29.460 0.053 0.000 1.426 152 W HN 0.426 nan 8.180 nan 0.000 0.529 153 K N 1.083 121.724 120.400 0.401 0.000 2.469 153 K HA 0.744 5.064 4.320 -0.000 0.000 0.254 153 K C 0.168 176.954 176.600 0.312 0.000 0.939 153 K CA -0.749 55.696 56.287 0.263 0.000 0.812 153 K CB 1.838 34.427 32.500 0.148 0.000 1.301 153 K HN 0.528 nan 8.250 nan 0.000 0.433 154 A N 1.748 124.669 122.820 0.169 0.000 3.051 154 A HA 0.068 4.388 4.320 -0.000 0.000 0.187 154 A C -0.150 177.400 177.584 -0.056 0.000 1.690 154 A CA 0.803 52.819 52.037 -0.035 0.000 0.677 154 A CB -0.211 18.862 19.000 0.121 0.000 1.164 154 A HN 0.678 nan 8.150 nan 0.000 0.473 155 D N -0.892 119.515 120.400 0.011 0.000 2.454 155 D HA 0.423 5.063 4.640 -0.000 0.000 0.225 155 D C 0.991 177.300 176.300 0.015 0.000 1.081 155 D CA 0.921 54.917 54.000 -0.007 0.000 0.864 155 D CB 1.015 41.796 40.800 -0.032 0.000 1.040 155 D HN 0.737 nan 8.370 nan 0.000 0.517 156 G N 3.367 112.182 108.800 0.024 0.000 3.781 156 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.224 156 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.224 156 G C 0.857 175.777 174.900 0.035 0.000 1.335 156 G CA 0.761 45.876 45.100 0.025 0.000 1.052 156 G HN 0.568 nan 8.290 nan 0.000 0.598 157 S N 3.911 119.631 115.700 0.034 0.000 2.537 157 S HA 0.472 4.942 4.470 -0.000 0.000 0.286 157 S C -1.522 173.121 174.600 0.071 0.000 1.299 157 S CA -0.146 58.081 58.200 0.045 0.000 1.067 157 S CB 0.997 64.221 63.200 0.040 0.000 0.864 157 S HN 0.532 nan 8.310 nan 0.000 0.494 158 P HA 0.225 nan 4.420 nan 0.000 0.279 158 P C -0.880 176.496 177.300 0.127 0.000 1.252 158 P CA -0.595 62.569 63.100 0.107 0.000 0.811 158 P CB 1.048 32.799 31.700 0.086 0.000 1.035 159 V N 2.862 122.881 119.914 0.175 0.000 2.328 159 V HA 0.259 4.378 4.120 -0.000 0.000 0.278 159 V C 0.772 176.947 176.094 0.135 0.000 1.021 159 V CA -0.237 62.156 62.300 0.154 0.000 0.838 159 V CB 0.265 32.198 31.823 0.184 0.000 0.999 159 V HN 0.429 nan 8.190 nan 0.000 0.447 160 K N 5.169 125.621 120.400 0.087 0.000 2.404 160 K HA 0.540 4.860 4.320 -0.000 0.000 0.194 160 K C 0.430 177.051 176.600 0.034 0.000 1.023 160 K CA 0.759 57.088 56.287 0.069 0.000 1.094 160 K CB 0.799 33.330 32.500 0.051 0.000 0.841 160 K HN 0.802 nan 8.250 nan 0.000 0.523 161 A N -0.476 122.350 122.820 0.011 0.000 2.435 161 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 161 A C 0.540 178.075 177.584 -0.083 0.000 1.064 161 A CA -0.177 51.843 52.037 -0.028 0.000 0.727 161 A CB 1.237 20.231 19.000 -0.011 0.000 1.284 161 A HN 0.209 nan 8.150 nan 0.000 0.415 162 G N -0.427 108.308 108.800 -0.109 0.000 2.141 162 G HA2 0.037 3.997 3.960 -0.000 0.000 0.242 162 G HA3 0.037 3.997 3.960 -0.000 0.000 0.242 162 G C 0.373 175.106 174.900 -0.278 0.000 0.982 162 G CA 0.441 45.448 45.100 -0.155 0.000 0.662 162 G HN 2.199 nan 8.290 nan 0.000 0.527 163 V N 0.241 119.981 119.914 -0.290 0.000 2.407 163 V HA 0.752 4.872 4.120 -0.000 0.000 0.278 163 V C -0.580 175.293 176.094 -0.369 0.000 1.037 163 V CA -0.770 61.285 62.300 -0.409 0.000 0.900 163 V CB 1.578 33.258 31.823 -0.239 0.000 0.983 163 V HN 0.191 nan 8.190 nan 0.000 0.459 164 E N 4.114 123.905 120.200 -0.683 0.000 2.158 164 E HA 0.518 4.868 4.350 -0.000 0.000 0.271 164 E C -0.595 175.737 176.600 -0.446 0.000 0.911 164 E CA -0.304 55.737 56.400 -0.599 0.000 0.767 164 E CB 1.976 31.233 29.700 -0.738 0.000 1.120 164 E HN 0.820 nan 8.360 nan 0.000 0.405 165 T N 1.430 115.895 114.554 -0.148 0.000 2.807 165 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 165 T C 0.305 175.023 174.700 0.029 0.000 0.993 165 T CA -0.588 61.507 62.100 -0.009 0.000 0.970 165 T CB 1.554 70.447 68.868 0.042 0.000 0.950 165 T HN 0.133 nan 8.240 nan 0.000 0.441 166 T N 4.125 118.726 114.554 0.079 0.000 2.898 166 T HA 0.213 4.563 4.350 -0.000 0.000 0.301 166 T C 0.357 175.117 174.700 0.100 0.000 1.049 166 T CA -0.561 61.597 62.100 0.097 0.000 1.095 166 T CB 0.234 69.176 68.868 0.123 0.000 0.976 166 T HN 0.362 nan 8.240 nan 0.000 0.539 167 K N 3.715 124.172 120.400 0.095 0.000 2.172 167 K HA 0.394 4.714 4.320 -0.000 0.000 0.276 167 K C -2.609 174.077 176.600 0.143 0.000 1.013 167 K CA -2.246 54.106 56.287 0.108 0.000 0.913 167 K CB 0.341 32.891 32.500 0.084 0.000 1.055 167 K HN 0.328 nan 8.250 nan 0.000 0.461 168 P HA 0.107 nan 4.420 nan 0.000 0.271 168 P C -0.783 176.661 177.300 0.239 0.000 1.218 168 P CA -0.112 63.158 63.100 0.284 0.000 0.780 168 P CB 0.610 32.545 31.700 0.392 0.000 0.901 169 S N 1.185 116.930 115.700 0.074 0.000 2.503 169 S HA 0.346 4.816 4.470 -0.000 0.000 0.301 169 S C -0.331 173.898 174.600 -0.618 0.000 1.087 169 S CA -0.934 57.163 58.200 -0.172 0.000 1.042 169 S CB 1.237 64.371 63.200 -0.110 0.000 1.043 169 S HN 0.259 nan 8.310 nan 0.000 0.489 170 K N 1.980 121.826 120.400 -0.923 0.000 2.451 170 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 170 K C -0.286 176.045 176.600 -0.448 0.000 1.020 170 K CA 0.074 55.799 56.287 -0.937 0.000 1.008 170 K CB 0.230 32.348 32.500 -0.637 0.000 0.917 170 K HN 0.558 nan 8.250 nan 0.000 0.478 171 Q N 1.099 120.697 119.800 -0.337 0.000 2.345 171 Q HA 0.263 4.603 4.340 -0.000 0.000 0.268 171 Q C -0.561 175.344 176.000 -0.158 0.000 1.054 171 Q CA -0.970 54.715 55.803 -0.197 0.000 0.835 171 Q CB 1.656 30.317 28.738 -0.128 0.000 1.339 171 Q HN 0.438 nan 8.270 nan 0.000 0.447 172 S N 1.593 117.213 115.700 -0.134 0.000 3.442 172 S HA 0.009 4.479 4.470 -0.000 0.000 0.237 172 S C -0.297 174.259 174.600 -0.073 0.000 0.992 172 S CA 0.365 58.497 58.200 -0.114 0.000 1.381 172 S CB -1.518 61.626 63.200 -0.093 0.000 1.566 172 S HN 0.912 nan 8.310 nan 0.000 0.559 173 N N 0.136 118.793 118.700 -0.071 0.000 2.427 173 N HA -0.052 4.688 4.740 -0.000 0.000 0.204 173 N C 0.144 175.630 175.510 -0.040 0.000 1.385 173 N CA 0.366 53.391 53.050 -0.041 0.000 1.563 173 N CB -1.179 37.296 38.487 -0.021 0.000 1.122 173 N HN 0.514 nan 8.380 nan 0.000 0.662 174 N N 0.108 118.769 118.700 -0.064 0.000 2.805 174 N HA -0.322 4.418 4.740 -0.000 0.000 0.216 174 N C -0.990 174.538 175.510 0.031 0.000 0.930 174 N CA 2.139 55.165 53.050 -0.040 0.000 1.376 174 N CB -1.015 37.443 38.487 -0.049 0.000 0.939 174 N HN 0.358 nan 8.380 nan 0.000 0.583 175 K N 0.453 120.876 120.400 0.038 0.000 2.380 175 K HA 0.078 4.398 4.320 -0.000 0.000 0.267 175 K C -0.039 176.514 176.600 -0.078 0.000 0.990 175 K CA 0.104 56.449 56.287 0.097 0.000 0.946 175 K CB 0.063 32.602 32.500 0.066 0.000 0.937 175 K HN 0.235 nan 8.250 nan 0.000 0.491 176 Y N -0.298 119.717 120.300 -0.475 0.000 2.334 176 Y HA 0.370 4.920 4.550 -0.000 0.000 0.325 176 Y C 0.427 175.937 175.900 -0.649 0.000 1.308 176 Y CA -0.493 57.172 58.100 -0.725 0.000 1.389 176 Y CB 1.200 39.002 38.460 -1.096 0.000 1.328 176 Y HN 0.639 nan 8.280 nan 0.000 0.532 177 A N 0.720 123.441 122.820 -0.165 0.000 2.429 177 A HA 0.840 5.160 4.320 -0.000 0.000 0.289 177 A C -1.435 176.284 177.584 0.225 0.000 1.043 177 A CA -0.208 51.909 52.037 0.133 0.000 0.722 177 A CB 0.601 19.631 19.000 0.051 0.000 1.243 177 A HN 0.879 nan 8.150 nan 0.000 0.415 178 A N 1.113 124.154 122.820 0.368 0.000 2.469 178 A HA 0.939 5.259 4.320 -0.000 0.000 0.299 178 A C -0.223 177.475 177.584 0.190 0.000 1.098 178 A CA -0.521 51.678 52.037 0.270 0.000 0.737 178 A CB 1.725 20.918 19.000 0.321 0.000 1.312 178 A HN 1.150 nan 8.150 nan 0.000 0.414 179 S N -0.290 115.507 115.700 0.162 0.000 2.513 179 S HA 0.783 5.253 4.470 -0.000 0.000 0.299 179 S C -0.531 174.186 174.600 0.195 0.000 1.087 179 S CA -0.354 57.949 58.200 0.171 0.000 1.012 179 S CB 1.443 64.743 63.200 0.167 0.000 1.044 179 S HN 1.099 nan 8.310 nan 0.000 0.485 180 S N 2.237 118.093 115.700 0.260 0.000 2.541 180 S HA 0.821 5.290 4.470 -0.000 0.000 0.280 180 S C -1.912 173.040 174.600 0.585 0.000 1.112 180 S CA -0.575 57.839 58.200 0.357 0.000 0.925 180 S CB 0.909 64.312 63.200 0.338 0.000 1.067 180 S HN 0.715 nan 8.310 nan 0.000 0.479 181 Y N 2.406 122.878 120.300 0.287 0.000 2.519 181 Y HA 0.783 5.333 4.550 -0.000 0.000 0.336 181 Y C -2.082 173.504 175.900 -0.522 0.000 1.089 181 Y CA -1.405 56.648 58.100 -0.079 0.000 1.025 181 Y CB 0.648 39.067 38.460 -0.068 0.000 1.318 181 Y HN 0.538 nan 8.280 nan 0.000 0.452 182 L N 3.845 124.651 121.223 -0.695 0.000 2.313 182 L HA 0.718 5.057 4.340 -0.000 0.000 0.283 182 L C -0.792 175.854 176.870 -0.373 0.000 1.013 182 L CA -0.566 53.787 54.840 -0.811 0.000 0.816 182 L CB 1.788 43.024 42.059 -1.371 0.000 1.236 182 L HN 0.786 nan 8.230 nan 0.000 0.419 183 S N 6.333 121.886 115.700 -0.245 0.000 2.422 183 S HA 0.762 5.232 4.470 -0.000 0.000 0.298 183 S C -0.227 174.262 174.600 -0.186 0.000 1.118 183 S CA -0.608 57.503 58.200 -0.148 0.000 1.083 183 S CB 0.472 63.638 63.200 -0.058 0.000 0.971 183 S HN 0.521 nan 8.310 nan 0.000 0.478 184 L N 1.823 122.931 121.223 -0.193 0.000 2.257 184 L HA 0.667 5.007 4.340 -0.000 0.000 0.257 184 L C -0.006 176.819 176.870 -0.074 0.000 1.033 184 L CA -1.024 53.733 54.840 -0.139 0.000 0.835 184 L CB 1.892 43.837 42.059 -0.190 0.000 1.398 184 L HN 0.487 nan 8.230 nan 0.000 0.429 185 T N -2.100 112.450 114.554 -0.007 0.000 2.859 185 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 185 T C -2.203 172.563 174.700 0.111 0.000 1.005 185 T CA -1.693 60.428 62.100 0.034 0.000 1.025 185 T CB 1.706 70.600 68.868 0.042 0.000 0.977 185 T HN 0.266 nan 8.240 nan 0.000 0.458 186 P HA -0.279 nan 4.420 nan 0.000 0.219 186 P C 1.756 179.206 177.300 0.250 0.000 1.161 186 P CA 1.422 64.657 63.100 0.226 0.000 0.909 186 P CB 0.127 31.913 31.700 0.143 0.000 0.793 187 E N 0.168 120.461 120.200 0.156 0.000 2.049 187 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 187 E C 2.025 178.727 176.600 0.170 0.000 1.007 187 E CA 1.456 57.933 56.400 0.129 0.000 0.809 187 E CB -1.284 28.472 29.700 0.093 0.000 0.749 187 E HN 0.429 nan 8.360 nan 0.000 0.450 188 Q N 0.065 119.983 119.800 0.196 0.000 1.967 188 Q HA -0.170 4.170 4.340 -0.000 0.000 0.210 188 Q C 2.098 178.322 176.000 0.374 0.000 1.005 188 Q CA 1.937 57.894 55.803 0.256 0.000 0.862 188 Q CB -0.549 28.297 28.738 0.180 0.000 0.939 188 Q HN 0.614 nan 8.270 nan 0.000 0.417 189 W N 1.220 122.611 121.300 0.152 0.000 2.468 189 W HA -0.125 4.535 4.660 -0.000 0.000 0.262 189 W C 0.752 177.404 176.519 0.222 0.000 1.241 189 W CA 0.816 58.301 57.345 0.233 0.000 1.232 189 W CB -0.028 29.483 29.460 0.087 0.000 1.124 189 W HN 0.035 nan 8.180 nan 0.000 0.597 190 K N 1.073 121.455 120.400 -0.031 0.000 2.137 190 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 190 K C 2.129 178.689 176.600 -0.067 0.000 1.052 190 K CA 1.647 57.814 56.287 -0.200 0.000 0.961 190 K CB -1.009 31.442 32.500 -0.081 0.000 0.741 190 K HN 0.208 nan 8.250 nan 0.000 0.452 191 S N 0.815 116.565 115.700 0.083 0.000 2.851 191 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 191 S C -0.236 174.397 174.600 0.055 0.000 0.958 191 S CA -0.190 58.057 58.200 0.079 0.000 0.990 191 S CB -0.509 62.759 63.200 0.112 0.000 0.790 191 S HN 0.170 nan 8.310 nan 0.000 0.509 192 H N -0.565 118.461 119.070 -0.072 0.000 2.895 192 H HA 0.518 5.074 4.556 -0.000 0.000 0.373 192 H C 0.723 175.954 175.328 -0.163 0.000 1.174 192 H CA -0.954 55.009 56.048 -0.141 0.000 1.144 192 H CB 1.274 30.865 29.762 -0.286 0.000 1.793 192 H HN -0.063 nan 8.280 nan 0.000 0.551 193 R N 0.580 121.037 120.500 -0.072 0.000 2.093 193 R HA 0.182 4.522 4.340 -0.000 0.000 0.224 193 R C -0.488 175.787 176.300 -0.043 0.000 1.101 193 R CA 0.844 56.902 56.100 -0.070 0.000 0.979 193 R CB 0.315 30.571 30.300 -0.072 0.000 0.877 193 R HN 0.475 nan 8.270 nan 0.000 0.441 194 S N -1.802 113.871 115.700 -0.045 0.000 2.556 194 S HA 0.332 4.802 4.470 -0.000 0.000 0.280 194 S C -1.950 172.625 174.600 -0.042 0.000 1.141 194 S CA -0.654 57.562 58.200 0.026 0.000 0.883 194 S CB 0.962 64.184 63.200 0.036 0.000 1.103 194 S HN 0.144 nan 8.310 nan 0.000 0.453 195 Y N 1.629 122.058 120.300 0.214 0.000 2.457 195 Y HA 0.702 5.252 4.550 -0.000 0.000 0.333 195 Y C 0.784 176.805 175.900 0.201 0.000 1.119 195 Y CA -0.241 58.002 58.100 0.238 0.000 1.143 195 Y CB 1.909 40.560 38.460 0.319 0.000 1.230 195 Y HN 0.694 nan 8.280 nan 0.000 0.469 196 S N -0.100 115.805 115.700 0.342 0.000 2.627 196 S HA 0.587 5.057 4.470 -0.000 0.000 0.283 196 S C -1.617 172.975 174.600 -0.015 0.000 1.127 196 S CA -0.942 57.348 58.200 0.149 0.000 0.863 196 S CB 1.616 64.856 63.200 0.066 0.000 1.121 196 S HN 0.727 nan 8.310 nan 0.000 0.479 197 c N 1.772 120.233 118.600 -0.232 0.000 2.316 197 c HA 0.593 5.163 4.570 -0.000 0.000 0.324 197 c C -0.218 173.670 174.090 -0.335 0.000 1.226 197 c CA -0.118 55.868 56.329 -0.572 0.000 1.450 197 c CB -0.033 42.036 42.510 -0.736 0.000 2.123 197 c HN 0.958 nan 8.230 nan 0.000 0.454 198 Q N 3.792 123.412 119.800 -0.301 0.000 2.257 198 Q HA 0.695 5.035 4.340 -0.000 0.000 0.255 198 Q C -1.325 174.556 176.000 -0.199 0.000 0.920 198 Q CA -0.276 55.417 55.803 -0.184 0.000 0.927 198 Q CB 1.407 30.077 28.738 -0.113 0.000 1.229 198 Q HN 0.670 nan 8.270 nan 0.000 0.433 199 V N 3.574 123.391 119.914 -0.161 0.000 2.482 199 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 199 V C -0.796 175.228 176.094 -0.118 0.000 1.026 199 V CA -0.645 61.555 62.300 -0.167 0.000 0.856 199 V CB 2.047 33.744 31.823 -0.210 0.000 1.001 199 V HN 0.843 nan 8.190 nan 0.000 0.424 200 T N 3.808 118.305 114.554 -0.095 0.000 2.770 200 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 200 T C -0.882 173.817 174.700 -0.000 0.000 0.988 200 T CA -0.381 61.691 62.100 -0.046 0.000 0.957 200 T CB 0.771 69.614 68.868 -0.042 0.000 0.930 200 T HN 0.823 nan 8.240 nan 0.000 0.443 201 H N 1.965 120.969 119.070 -0.109 0.000 3.096 201 H HA 0.332 4.888 4.556 -0.000 0.000 0.335 201 H C -0.379 174.919 175.328 -0.051 0.000 0.990 201 H CA -0.325 55.664 56.048 -0.098 0.000 1.393 201 H CB 0.666 30.338 29.762 -0.150 0.000 1.742 201 H HN 0.495 nan 8.280 nan 0.000 0.501 202 E N 3.928 123.908 120.200 -0.367 0.000 2.297 202 E HA -0.181 4.169 4.350 -0.000 0.000 0.228 202 E C 0.774 177.287 176.600 -0.145 0.000 1.213 202 E CA 1.276 57.492 56.400 -0.307 0.000 0.712 202 E CB -1.703 27.751 29.700 -0.410 0.000 1.202 202 E HN 1.238 nan 8.360 nan 0.000 0.376 203 G N -0.112 108.630 108.800 -0.096 0.000 2.283 203 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 203 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 203 G C 0.087 174.964 174.900 -0.038 0.000 1.029 203 G CA 0.783 45.850 45.100 -0.055 0.000 0.840 203 G HN 0.392 nan 8.290 nan 0.000 0.505 204 S N -0.363 115.320 115.700 -0.028 0.000 2.756 204 S HA 0.567 5.037 4.470 -0.000 0.000 0.303 204 S C 0.103 174.699 174.600 -0.006 0.000 1.135 204 S CA -0.282 57.913 58.200 -0.008 0.000 1.066 204 S CB 1.726 64.931 63.200 0.010 0.000 1.008 204 S HN 0.360 nan 8.310 nan 0.000 0.482 205 T N 3.495 118.037 114.554 -0.020 0.000 2.817 205 T HA 0.499 4.849 4.350 -0.000 0.000 0.293 205 T C -0.043 174.635 174.700 -0.036 0.000 0.964 205 T CA -0.126 61.953 62.100 -0.035 0.000 1.085 205 T CB 0.498 69.343 68.868 -0.037 0.000 0.921 205 T HN 0.308 nan 8.240 nan 0.000 0.502 206 V N 3.924 123.805 119.914 -0.055 0.000 2.881 206 V HA 0.616 4.736 4.120 -0.000 0.000 0.316 206 V C -0.067 175.982 176.094 -0.076 0.000 1.070 206 V CA -0.726 61.538 62.300 -0.058 0.000 0.976 206 V CB 2.035 33.819 31.823 -0.065 0.000 1.038 206 V HN 0.708 nan 8.190 nan 0.000 0.446 207 E N 2.130 122.290 120.200 -0.067 0.000 2.448 207 E HA 0.375 4.725 4.350 -0.000 0.000 0.288 207 E C -1.364 175.201 176.600 -0.057 0.000 0.936 207 E CA -0.650 55.708 56.400 -0.070 0.000 0.809 207 E CB 1.939 31.611 29.700 -0.047 0.000 1.408 207 E HN 0.522 nan 8.360 nan 0.000 0.393 208 K N 0.738 121.093 120.400 -0.076 0.000 2.098 208 K HA 0.567 4.887 4.320 -0.000 0.000 0.258 208 K C -0.780 175.807 176.600 -0.021 0.000 0.973 208 K CA -0.234 56.024 56.287 -0.049 0.000 0.898 208 K CB 1.300 33.762 32.500 -0.063 0.000 1.057 208 K HN 0.213 nan 8.250 nan 0.000 0.447 209 T N 0.726 115.290 114.554 0.017 0.000 2.841 209 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 209 T C -1.362 173.403 174.700 0.107 0.000 0.991 209 T CA -0.756 61.384 62.100 0.067 0.000 0.966 209 T CB 1.441 70.340 68.868 0.052 0.000 0.962 209 T HN 0.263 nan 8.240 nan 0.000 0.438 210 V N 2.616 122.647 119.914 0.194 0.000 2.409 210 V HA 0.830 4.950 4.120 -0.000 0.000 0.291 210 V C -0.699 175.599 176.094 0.339 0.000 1.020 210 V CA -0.586 61.869 62.300 0.258 0.000 0.848 210 V CB 0.847 32.845 31.823 0.291 0.000 0.990 210 V HN 1.170 nan 8.190 nan 0.000 0.430 211 A N 8.359 131.330 122.820 0.252 0.000 2.331 211 A HA 0.883 5.203 4.320 -0.000 0.000 0.320 211 A C -2.640 175.009 177.584 0.108 0.000 1.138 211 A CA -1.938 50.197 52.037 0.162 0.000 0.790 211 A CB 1.488 20.527 19.000 0.065 0.000 1.206 211 A HN 0.679 nan 8.150 nan 0.000 0.470 212 P HA 0.018 nan 4.420 nan 0.000 0.231 212 P C -0.186 177.046 177.300 -0.114 0.000 1.210 212 P CA 1.059 63.867 63.100 -0.488 0.000 1.332 212 P CB -0.233 30.809 31.700 -1.098 0.000 1.594 213 T N 1.954 116.550 114.554 0.071 0.000 3.905 213 T HA 0.155 4.505 4.350 -0.000 0.000 0.227 213 T C -0.644 174.119 174.700 0.105 0.000 1.055 213 T CA -0.278 61.859 62.100 0.061 0.000 1.607 213 T CB 0.071 68.963 68.868 0.040 0.000 0.781 213 T HN 0.055 nan 8.240 nan 0.000 0.639 214 E N 1.233 121.516 120.200 0.137 0.000 2.145 214 E HA 0.297 4.647 4.350 -0.000 0.000 0.270 214 E C 0.562 177.221 176.600 0.098 0.000 0.906 214 E CA -0.754 55.730 56.400 0.140 0.000 0.761 214 E CB 0.450 30.270 29.700 0.201 0.000 1.116 214 E HN 0.541 nan 8.360 nan 0.000 0.408 215 C N 1.831 121.176 119.300 0.074 0.000 3.684 215 C HA 0.390 4.850 4.460 -0.000 0.000 0.584 215 C C 0.347 175.370 174.990 0.056 0.000 1.130 215 C CA -0.795 58.256 59.018 0.055 0.000 1.194 215 C CB -2.211 25.554 27.740 0.043 0.000 1.457 215 C HN 0.381 nan 8.230 nan 0.000 0.647 216 S N 0.000 115.740 115.700 0.067 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.238 58.200 0.063 0.000 1.107 216 S CB 0.000 63.249 63.200 0.081 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517