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 2dcz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWHFWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGCS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.846 177.584 0.436 0.000 1.274 1 A CA 0.000 52.276 52.037 0.399 0.000 0.836 1 A CB 0.000 19.225 19.000 0.375 0.000 0.831 2 S N 1.742 117.653 115.700 0.351 0.000 2.499 2 S HA 0.517 4.988 4.470 0.001 0.000 0.275 2 S C 0.700 175.475 174.600 0.293 0.000 1.257 2 S CA 0.365 58.729 58.200 0.273 0.000 1.050 2 S CB 0.516 63.830 63.200 0.191 0.000 0.937 2 S HN 1.197 nan 8.310 nan 0.000 0.490 3 T N -0.169 114.411 114.554 0.042 0.000 2.918 3 T HA 0.307 4.658 4.350 0.001 0.000 0.302 3 T C 0.207 174.833 174.700 -0.124 0.000 1.045 3 T CA -0.577 61.292 62.100 -0.386 0.000 1.114 3 T CB 0.729 69.338 68.868 -0.433 0.000 0.965 3 T HN 0.647 nan 8.240 nan 0.000 0.540 4 D N -0.969 119.359 120.400 -0.120 0.000 2.527 4 D HA 0.111 4.751 4.640 0.001 0.000 0.224 4 D C -0.490 175.914 176.300 0.174 0.000 1.217 4 D CA -0.403 53.648 54.000 0.086 0.000 0.819 4 D CB -0.179 40.728 40.800 0.177 0.000 1.061 4 D HN 0.580 nan 8.370 nan 0.000 0.515 5 Y N 0.831 121.113 120.300 -0.030 0.000 2.442 5 Y HA 0.460 5.010 4.550 0.001 0.000 0.344 5 Y C -1.861 174.095 175.900 0.093 0.000 0.976 5 Y CA -1.649 56.478 58.100 0.045 0.000 1.040 5 Y CB 1.624 40.114 38.460 0.051 0.000 1.228 5 Y HN 0.103 nan 8.280 nan 0.000 0.451 6 W N 8.509 129.377 121.300 -0.721 0.000 2.417 6 W HA 0.431 5.091 4.660 0.001 0.000 0.315 6 W C -1.785 174.184 176.519 -0.916 0.000 1.045 6 W CA -0.659 56.317 57.345 -0.615 0.000 1.221 6 W CB 1.227 30.494 29.460 -0.321 0.000 1.309 6 W HN 0.830 nan 8.180 nan 0.000 0.453 7 H N 5.953 124.163 119.070 -1.433 0.000 2.481 7 H HA 0.436 4.993 4.556 0.001 0.000 0.333 7 H C -1.898 172.731 175.328 -1.165 0.000 1.066 7 H CA -0.414 54.938 56.048 -1.160 0.000 1.209 7 H CB 1.301 30.639 29.762 -0.706 0.000 1.445 7 H HN 0.343 nan 8.280 nan 0.000 0.488 8 F N 6.624 125.831 119.950 -1.238 0.000 2.671 8 F HA 0.320 4.847 4.527 0.001 0.000 0.332 8 F C -2.197 173.354 175.800 -0.415 0.000 1.189 8 F CA -0.755 56.804 58.000 -0.735 0.000 0.988 8 F CB 0.639 39.353 39.000 -0.477 0.000 1.258 8 F HN 0.628 nan 8.300 nan 0.000 0.471 9 W N 6.859 127.615 121.300 -0.907 0.000 2.839 9 W HA 0.649 5.310 4.660 0.001 0.000 0.334 9 W C -1.726 174.470 176.519 -0.538 0.000 1.064 9 W CA -0.663 56.321 57.345 -0.600 0.000 1.236 9 W CB 2.028 31.289 29.460 -0.332 0.000 1.405 9 W HN 0.600 nan 8.180 nan 0.000 0.478 10 T N 3.617 117.350 114.554 -1.369 0.000 2.909 10 T HA 0.183 4.534 4.350 0.001 0.000 0.299 10 T C 0.328 174.148 174.700 -1.466 0.000 1.073 10 T CA -0.298 61.035 62.100 -1.278 0.000 0.999 10 T CB 1.182 69.641 68.868 -0.681 0.000 1.098 10 T HN 0.536 nan 8.240 nan 0.000 0.477 11 D N 1.693 121.392 120.400 -1.168 0.000 2.363 11 D HA 0.218 4.859 4.640 0.001 0.000 0.226 11 D C 1.517 177.670 176.300 -0.246 0.000 1.020 11 D CA 0.897 54.577 54.000 -0.534 0.000 0.892 11 D CB -0.382 40.308 40.800 -0.184 0.000 0.900 11 D HN 1.095 nan 8.370 nan 0.000 0.531 12 G N -0.998 107.641 108.800 -0.268 0.000 2.194 12 G HA2 -0.153 3.807 3.960 0.001 0.000 0.236 12 G HA3 -0.153 3.807 3.960 0.001 0.000 0.236 12 G C 0.616 175.462 174.900 -0.089 0.000 0.987 12 G CA -0.089 44.929 45.100 -0.138 0.000 0.635 12 G HN 0.788 nan 8.290 nan 0.000 0.520 13 G N 0.194 108.941 108.800 -0.087 0.000 2.364 13 G HA2 0.676 4.637 3.960 0.001 0.000 0.267 13 G HA3 0.676 4.637 3.960 0.001 0.000 0.267 13 G C 1.179 176.051 174.900 -0.046 0.000 1.233 13 G CA 1.401 46.473 45.100 -0.046 0.000 0.885 13 G HN 1.844 nan 8.290 nan 0.000 0.490 14 G N 1.332 110.113 108.800 -0.033 0.000 2.575 14 G HA2 -0.176 3.785 3.960 0.001 0.000 0.267 14 G HA3 -0.176 3.785 3.960 0.001 0.000 0.267 14 G C -0.219 174.662 174.900 -0.033 0.000 1.264 14 G CA 0.068 45.154 45.100 -0.023 0.000 0.935 14 G HN 0.908 nan 8.290 nan 0.000 0.568 15 I N 0.640 121.196 120.570 -0.024 0.000 2.389 15 I HA 0.521 4.692 4.170 0.001 0.000 0.288 15 I C 0.182 176.275 176.117 -0.041 0.000 0.999 15 I CA -0.683 60.604 61.300 -0.022 0.000 1.129 15 I CB 1.227 39.222 38.000 -0.008 0.000 1.288 15 I HN 0.414 nan 8.210 nan 0.000 0.444 16 V N 6.703 126.586 119.914 -0.051 0.000 2.349 16 V HA 0.385 4.506 4.120 0.001 0.000 0.284 16 V C -0.162 176.015 176.094 0.138 0.000 1.014 16 V CA -0.740 61.511 62.300 -0.081 0.000 0.826 16 V CB 1.331 32.946 31.823 -0.345 0.000 1.009 16 V HN 0.675 nan 8.190 nan 0.000 0.431 17 N N 3.168 121.947 118.700 0.131 0.000 2.424 17 N HA 0.765 5.506 4.740 0.001 0.000 0.271 17 N C -0.417 175.212 175.510 0.198 0.000 0.985 17 N CA -0.264 52.862 53.050 0.126 0.000 0.921 17 N CB 2.025 40.553 38.487 0.068 0.000 1.149 17 N HN 0.815 nan 8.380 nan 0.000 0.492 18 A N 1.984 124.911 122.820 0.177 0.000 2.365 18 A HA 0.646 4.967 4.320 0.001 0.000 0.318 18 A C -0.712 176.974 177.584 0.170 0.000 1.091 18 A CA -0.588 51.633 52.037 0.306 0.000 0.763 18 A CB 1.137 20.476 19.000 0.565 0.000 1.248 18 A HN 0.416 nan 8.150 nan 0.000 0.442 19 V N 2.839 122.878 119.914 0.209 0.000 2.398 19 V HA 0.269 4.390 4.120 0.001 0.000 0.286 19 V C 0.052 176.104 176.094 -0.071 0.000 1.026 19 V CA -0.873 61.444 62.300 0.028 0.000 0.868 19 V CB 1.553 33.403 31.823 0.045 0.000 0.982 19 V HN 0.871 nan 8.190 nan 0.000 0.443 20 N N 4.167 122.579 118.700 -0.479 0.000 2.508 20 N HA 0.219 4.959 4.740 0.001 0.000 0.253 20 N C 0.341 175.679 175.510 -0.288 0.000 1.145 20 N CA 0.205 52.821 53.050 -0.724 0.000 0.973 20 N CB 1.215 38.952 38.487 -1.250 0.000 1.305 20 N HN 0.819 nan 8.380 nan 0.000 0.506 21 G N 1.190 109.941 108.800 -0.083 0.000 2.553 21 G HA2 0.194 4.154 3.960 0.001 0.000 0.278 21 G HA3 0.194 4.154 3.960 0.001 0.000 0.278 21 G C -0.219 174.664 174.900 -0.027 0.000 1.349 21 G CA -0.467 44.617 45.100 -0.027 0.000 1.037 21 G HN 0.584 nan 8.290 nan 0.000 0.508 22 S N -0.981 114.714 115.700 -0.008 0.000 2.580 22 S HA 0.531 5.001 4.470 0.001 0.000 0.274 22 S C 1.195 175.807 174.600 0.020 0.000 1.329 22 S CA 0.521 58.716 58.200 -0.007 0.000 1.036 22 S CB 0.644 63.838 63.200 -0.011 0.000 0.919 22 S HN 2.445 nan 8.310 nan 0.000 0.515 23 G N 2.761 111.572 108.800 0.019 0.000 2.591 23 G HA2 -0.215 3.746 3.960 0.001 0.000 0.298 23 G HA3 -0.215 3.746 3.960 0.001 0.000 0.298 23 G C 0.703 175.650 174.900 0.079 0.000 1.195 23 G CA 0.234 45.360 45.100 0.044 0.000 0.989 23 G HN 1.919 nan 8.290 nan 0.000 0.551 24 G N 0.871 109.748 108.800 0.128 0.000 3.314 24 G HA2 0.327 4.288 3.960 0.001 0.000 0.238 24 G HA3 0.327 4.288 3.960 0.001 0.000 0.238 24 G C 0.523 175.577 174.900 0.256 0.000 1.184 24 G CA 0.845 46.056 45.100 0.186 0.000 0.806 24 G HN 0.776 nan 8.290 nan 0.000 0.536 25 N N 0.338 119.158 118.700 0.200 0.000 2.518 25 N HA 0.388 5.128 4.740 0.001 0.000 0.283 25 N C -1.022 174.661 175.510 0.288 0.000 1.119 25 N CA -0.294 52.873 53.050 0.195 0.000 0.983 25 N CB 1.116 39.668 38.487 0.108 0.000 1.139 25 N HN 0.256 nan 8.380 nan 0.000 0.465 26 Y N -0.667 119.753 120.300 0.199 0.000 2.625 26 Y HA 0.574 5.125 4.550 0.001 0.000 0.338 26 Y C -1.253 174.797 175.900 0.251 0.000 1.123 26 Y CA -1.097 57.151 58.100 0.247 0.000 1.046 26 Y CB 0.780 39.517 38.460 0.461 0.000 1.299 26 Y HN 0.439 nan 8.280 nan 0.000 0.464 27 S N 0.726 116.645 115.700 0.365 0.000 2.569 27 S HA 0.900 5.371 4.470 0.001 0.000 0.280 27 S C -1.804 173.066 174.600 0.450 0.000 1.111 27 S CA -0.740 57.630 58.200 0.284 0.000 0.887 27 S CB 1.735 65.039 63.200 0.173 0.000 1.095 27 S HN 0.963 nan 8.310 nan 0.000 0.476 28 V N 1.401 121.589 119.914 0.456 0.000 2.709 28 V HA 0.606 4.727 4.120 0.001 0.000 0.308 28 V C -1.143 175.226 176.094 0.459 0.000 1.062 28 V CA -0.826 61.785 62.300 0.518 0.000 0.901 28 V CB 1.793 34.016 31.823 0.667 0.000 1.003 28 V HN 0.981 nan 8.190 nan 0.000 0.425 29 N N 3.225 122.131 118.700 0.343 0.000 2.461 29 N HA 0.696 5.437 4.740 0.001 0.000 0.284 29 N C -1.341 174.288 175.510 0.198 0.000 1.049 29 N CA -0.600 52.556 53.050 0.177 0.000 0.889 29 N CB 1.633 40.158 38.487 0.064 0.000 1.365 29 N HN 0.833 nan 8.380 nan 0.000 0.499 30 W N 1.343 122.599 121.300 -0.073 0.000 2.864 30 W HA 0.799 5.460 4.660 0.001 0.000 0.343 30 W C -0.930 175.532 176.519 -0.095 0.000 1.109 30 W CA -1.046 56.195 57.345 -0.173 0.000 1.192 30 W CB 1.313 30.529 29.460 -0.408 0.000 1.426 30 W HN 0.290 nan 8.180 nan 0.000 0.529 31 S N 2.633 118.364 115.700 0.051 0.000 2.733 31 S HA 0.284 4.755 4.470 0.001 0.000 0.294 31 S C -0.470 174.152 174.600 0.036 0.000 1.149 31 S CA -0.658 57.529 58.200 -0.022 0.000 1.034 31 S CB 0.215 63.387 63.200 -0.047 0.000 1.015 31 S HN 0.809 nan 8.310 nan 0.000 0.486 32 N N 2.623 121.348 118.700 0.041 0.000 2.688 32 N HA -0.164 4.576 4.740 0.001 0.000 0.258 32 N C -0.041 175.490 175.510 0.035 0.000 1.016 32 N CA 1.391 54.459 53.050 0.028 0.000 0.747 32 N CB -0.807 37.675 38.487 -0.010 0.000 0.895 32 N HN 0.826 nan 8.380 nan 0.000 0.543 33 T N -3.235 111.383 114.554 0.106 0.000 2.847 33 T HA 0.704 5.054 4.350 0.001 0.000 0.279 33 T C 1.373 176.064 174.700 -0.015 0.000 0.984 33 T CA -0.325 61.824 62.100 0.081 0.000 0.988 33 T CB 1.682 70.677 68.868 0.211 0.000 1.040 33 T HN 0.257 nan 8.240 nan 0.000 0.528 34 G N 0.249 109.048 108.800 -0.001 0.000 2.873 34 G HA2 0.223 4.183 3.960 0.001 0.000 0.170 34 G HA3 0.223 4.183 3.960 0.001 0.000 0.170 34 G C -0.156 174.874 174.900 0.217 0.000 1.608 34 G CA -0.817 44.292 45.100 0.014 0.000 1.084 34 G HN 0.948 nan 8.290 nan 0.000 0.563 35 N N -0.503 118.404 118.700 0.345 0.000 2.479 35 N HA 0.499 5.240 4.740 0.001 0.000 0.285 35 N C -1.308 174.236 175.510 0.057 0.000 1.075 35 N CA -0.445 52.793 53.050 0.314 0.000 0.967 35 N CB 0.910 39.616 38.487 0.364 0.000 1.137 35 N HN 0.341 nan 8.380 nan 0.000 0.472 36 F N 0.559 120.458 119.950 -0.085 0.000 2.668 36 F HA 0.653 5.181 4.527 0.001 0.000 0.309 36 F C -1.916 173.850 175.800 -0.056 0.000 1.117 36 F CA -0.873 56.985 58.000 -0.237 0.000 0.951 36 F CB 0.878 39.632 39.000 -0.411 0.000 1.323 36 F HN 0.005 nan 8.300 nan 0.000 0.451 37 V N 2.653 122.619 119.914 0.088 0.000 2.623 37 V HA 0.722 4.842 4.120 0.001 0.000 0.304 37 V C -1.120 174.981 176.094 0.012 0.000 1.054 37 V CA -0.754 61.519 62.300 -0.044 0.000 0.882 37 V CB 1.710 33.500 31.823 -0.056 0.000 1.002 37 V HN 0.853 nan 8.190 nan 0.000 0.424 38 V N 2.886 122.791 119.914 -0.015 0.000 2.709 38 V HA 1.041 5.162 4.120 0.001 0.000 0.308 38 V C 0.363 176.232 176.094 -0.374 0.000 1.062 38 V CA 0.048 62.244 62.300 -0.173 0.000 0.901 38 V CB 1.750 33.609 31.823 0.060 0.000 1.003 38 V HN 1.156 nan 8.190 nan 0.000 0.425 39 G N 3.171 111.541 108.800 -0.716 0.000 2.523 39 G HA2 0.581 4.541 3.960 0.001 0.000 0.291 39 G HA3 0.581 4.541 3.960 0.001 0.000 0.291 39 G C -1.950 172.560 174.900 -0.649 0.000 1.450 39 G CA -0.783 43.819 45.100 -0.831 0.000 0.790 39 G HN 0.508 nan 8.290 nan 0.000 0.496 40 K N -0.560 119.635 120.400 -0.341 0.000 2.318 40 K HA 0.808 5.129 4.320 0.001 0.000 0.249 40 K C 0.151 176.667 176.600 -0.139 0.000 0.942 40 K CA -0.222 56.008 56.287 -0.095 0.000 0.808 40 K CB 2.410 34.983 32.500 0.122 0.000 1.189 40 K HN 1.063 nan 8.250 nan 0.000 0.428 41 G N 1.016 109.661 108.800 -0.259 0.000 2.623 41 G HA2 0.204 4.165 3.960 0.001 0.000 0.085 41 G HA3 0.204 4.165 3.960 0.001 0.000 0.085 41 G C -1.792 172.731 174.900 -0.628 0.000 1.116 41 G CA -0.642 44.082 45.100 -0.627 0.000 1.200 41 G HN 0.468 nan 8.290 nan 0.000 0.556 42 W N 0.489 121.934 121.300 0.240 0.000 2.915 42 W HA 0.480 5.140 4.660 0.001 0.000 0.337 42 W C 0.667 177.235 176.519 0.081 0.000 1.102 42 W CA -0.232 57.220 57.345 0.179 0.000 1.224 42 W CB 1.732 31.256 29.460 0.107 0.000 1.416 42 W HN 0.491 nan 8.180 nan 0.000 0.503 43 T N 1.077 115.763 114.554 0.220 0.000 2.821 43 T HA -0.075 4.275 4.350 0.001 0.000 0.267 43 T C 0.708 175.429 174.700 0.036 0.000 1.046 43 T CA 1.441 63.515 62.100 -0.043 0.000 1.139 43 T CB 0.002 68.899 68.868 0.049 0.000 0.871 43 T HN 0.198 nan 8.240 nan 0.000 0.454 44 T N 1.950 116.590 114.554 0.144 0.000 2.809 44 T HA 0.553 4.904 4.350 0.001 0.000 0.296 44 T C 0.437 175.221 174.700 0.139 0.000 1.015 44 T CA -0.762 61.419 62.100 0.135 0.000 0.954 44 T CB 1.434 70.361 68.868 0.098 0.000 0.950 44 T HN 0.264 nan 8.240 nan 0.000 0.450 45 G N 1.694 110.623 108.800 0.214 0.000 2.594 45 G HA2 0.443 4.403 3.960 0.001 0.000 0.243 45 G HA3 0.443 4.403 3.960 0.001 0.000 0.243 45 G C -0.297 174.419 174.900 -0.306 0.000 1.229 45 G CA -0.347 44.852 45.100 0.165 0.000 0.843 45 G HN 0.664 nan 8.290 nan 0.000 0.578 46 S N 0.811 116.203 115.700 -0.514 0.000 2.538 46 S HA 0.631 5.101 4.470 0.001 0.000 0.288 46 S C -1.692 172.466 174.600 -0.737 0.000 1.108 46 S CA -1.495 56.225 58.200 -0.799 0.000 0.971 46 S CB 2.463 65.411 63.200 -0.421 0.000 1.041 46 S HN 0.331 nan 8.310 nan 0.000 0.483 47 P HA 0.127 nan 4.420 nan 0.000 0.237 47 P C 0.103 176.981 177.300 -0.704 0.000 1.178 47 P CA 0.593 63.322 63.100 -0.618 0.000 0.766 47 P CB -0.150 31.242 31.700 -0.513 0.000 0.876 48 F N -0.416 119.375 119.950 -0.266 0.000 2.772 48 F HA 0.329 4.857 4.527 0.001 0.000 0.302 48 F C 1.183 176.876 175.800 -0.178 0.000 1.136 48 F CA -0.877 57.005 58.000 -0.196 0.000 1.322 48 F CB 0.010 38.895 39.000 -0.191 0.000 0.967 48 F HN -0.280 nan 8.300 nan 0.000 0.513 49 R N 0.746 121.203 120.500 -0.072 0.000 2.442 49 R HA 0.252 4.593 4.340 0.001 0.000 0.291 49 R C -0.383 175.865 176.300 -0.086 0.000 1.069 49 R CA 0.473 56.465 56.100 -0.180 0.000 1.022 49 R CB 0.248 30.375 30.300 -0.287 0.000 0.976 49 R HN -0.018 nan 8.270 nan 0.000 0.443 50 T N 6.666 121.148 114.554 -0.120 0.000 2.753 50 T HA 0.385 4.736 4.350 0.001 0.000 0.297 50 T C -0.277 174.379 174.700 -0.073 0.000 0.981 50 T CA -0.383 61.684 62.100 -0.055 0.000 0.956 50 T CB 0.171 69.023 68.868 -0.026 0.000 0.936 50 T HN 0.383 nan 8.240 nan 0.000 0.463 51 I N 4.516 125.080 120.570 -0.010 0.000 2.312 51 I HA 0.268 4.439 4.170 0.001 0.000 0.291 51 I C 0.282 176.392 176.117 -0.012 0.000 1.031 51 I CA -0.356 60.990 61.300 0.076 0.000 1.293 51 I CB 0.531 38.621 38.000 0.149 0.000 1.403 51 I HN 0.507 nan 8.210 nan 0.000 0.484 52 N N 6.513 125.071 118.700 -0.236 0.000 2.430 52 N HA 0.662 5.402 4.740 0.001 0.000 0.292 52 N C -1.118 173.911 175.510 -0.801 0.000 1.051 52 N CA -0.615 51.997 53.050 -0.730 0.000 0.917 52 N CB 1.284 38.889 38.487 -1.470 0.000 1.164 52 N HN 0.566 nan 8.380 nan 0.000 0.484 53 Y N -0.986 118.870 120.300 -0.739 0.000 2.638 53 Y HA 0.606 5.157 4.550 0.001 0.000 0.335 53 Y C -1.850 174.020 175.900 -0.051 0.000 1.155 53 Y CA -1.263 56.629 58.100 -0.348 0.000 1.046 53 Y CB 1.569 39.983 38.460 -0.078 0.000 1.303 53 Y HN 0.360 nan 8.280 nan 0.000 0.460 54 N N 1.711 120.586 118.700 0.293 0.000 2.558 54 N HA 0.480 5.220 4.740 0.001 0.000 0.285 54 N C -1.788 173.896 175.510 0.290 0.000 1.112 54 N CA -0.148 53.039 53.050 0.229 0.000 0.857 54 N CB 1.913 40.601 38.487 0.335 0.000 1.376 54 N HN 1.087 nan 8.380 nan 0.000 0.526 55 A N 2.321 125.319 122.820 0.297 0.000 2.650 55 A HA 0.481 4.802 4.320 0.001 0.000 0.320 55 A C 1.339 179.050 177.584 0.212 0.000 1.466 55 A CA -0.078 52.117 52.037 0.263 0.000 1.099 55 A CB -0.376 18.793 19.000 0.281 0.000 1.136 55 A HN 0.718 nan 8.150 nan 0.000 0.532 56 G N 1.209 110.112 108.800 0.172 0.000 2.443 56 G HA2 0.194 4.155 3.960 0.001 0.000 0.219 56 G HA3 0.194 4.155 3.960 0.001 0.000 0.219 56 G C 0.426 175.418 174.900 0.152 0.000 1.131 56 G CA 0.990 46.174 45.100 0.140 0.000 0.775 56 G HN 0.618 nan 8.290 nan 0.000 0.547 57 V N -0.071 119.957 119.914 0.189 0.000 2.531 57 V HA 0.509 4.630 4.120 0.001 0.000 0.301 57 V C -1.355 174.961 176.094 0.370 0.000 1.034 57 V CA -0.985 61.440 62.300 0.209 0.000 0.865 57 V CB 2.107 34.019 31.823 0.149 0.000 0.995 57 V HN 0.353 nan 8.190 nan 0.000 0.424 58 W N 5.992 127.360 121.300 0.114 0.000 2.664 58 W HA 0.700 5.361 4.660 0.001 0.000 0.314 58 W C -0.861 175.730 176.519 0.120 0.000 1.010 58 W CA -0.696 56.740 57.345 0.152 0.000 1.306 58 W CB 1.759 31.315 29.460 0.160 0.000 1.254 58 W HN 0.633 nan 8.180 nan 0.000 0.404 59 A N 7.735 130.332 122.820 -0.372 0.000 3.370 59 A HA 0.372 4.693 4.320 0.001 0.000 0.295 59 A C -2.719 174.554 177.584 -0.520 0.000 1.030 59 A CA -1.033 50.756 52.037 -0.414 0.000 0.883 59 A CB 0.397 19.271 19.000 -0.211 0.000 1.191 59 A HN 0.261 nan 8.150 nan 0.000 0.507 60 P HA 0.128 nan 4.420 nan 0.000 0.271 60 P C -0.743 176.437 177.300 -0.200 0.000 1.216 60 P CA -0.056 62.855 63.100 -0.314 0.000 0.771 60 P CB 0.922 32.469 31.700 -0.256 0.000 0.864 61 N N 1.835 120.450 118.700 -0.142 0.000 2.898 61 N HA 0.453 5.194 4.740 0.001 0.000 0.245 61 N C 0.228 175.746 175.510 0.013 0.000 1.185 61 N CA 0.206 53.202 53.050 -0.089 0.000 0.879 61 N CB -0.097 38.301 38.487 -0.149 0.000 1.157 61 N HN 0.782 nan 8.380 nan 0.000 0.503 62 G N 1.801 110.642 108.800 0.067 0.000 2.342 62 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 62 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 62 G C -0.971 174.043 174.900 0.189 0.000 1.243 62 G CA -0.995 44.177 45.100 0.121 0.000 1.083 62 G HN 0.541 nan 8.290 nan 0.000 0.500 63 N N 1.493 120.306 118.700 0.188 0.000 2.416 63 N HA 0.535 5.275 4.740 0.001 0.000 0.265 63 N C 0.234 175.815 175.510 0.118 0.000 1.195 63 N CA 1.105 54.266 53.050 0.185 0.000 0.943 63 N CB 0.463 39.032 38.487 0.137 0.000 1.115 63 N HN 1.428 nan 8.380 nan 0.000 0.481 64 G N 2.285 111.186 108.800 0.169 0.000 2.706 64 G HA2 0.529 4.489 3.960 0.001 0.000 0.297 64 G HA3 0.529 4.489 3.960 0.001 0.000 0.297 64 G C -1.927 173.260 174.900 0.479 0.000 1.403 64 G CA -0.425 44.775 45.100 0.167 0.000 0.954 64 G HN 0.342 nan 8.290 nan 0.000 0.500 65 Y N 0.250 120.869 120.300 0.532 0.000 2.393 65 Y HA 0.612 5.163 4.550 0.001 0.000 0.341 65 Y C -0.240 175.794 175.900 0.224 0.000 0.988 65 Y CA -1.748 56.637 58.100 0.475 0.000 1.078 65 Y CB 2.283 40.934 38.460 0.320 0.000 1.203 65 Y HN 0.456 nan 8.280 nan 0.000 0.453 66 L N 3.162 124.379 121.223 -0.010 0.000 2.264 66 L HA 0.725 5.066 4.340 0.001 0.000 0.287 66 L C -0.340 176.458 176.870 -0.120 0.000 1.039 66 L CA 0.236 54.788 54.840 -0.480 0.000 0.829 66 L CB 0.686 41.976 42.059 -1.283 0.000 1.211 66 L HN 0.736 nan 8.230 nan 0.000 0.427 67 T N 4.416 118.948 114.554 -0.037 0.000 2.932 67 T HA 0.399 4.749 4.350 0.001 0.000 0.318 67 T C -1.300 173.410 174.700 0.016 0.000 1.265 67 T CA -0.598 61.551 62.100 0.081 0.000 1.036 67 T CB 0.904 69.958 68.868 0.310 0.000 1.209 67 T HN 0.543 nan 8.240 nan 0.000 0.484 68 L N 4.747 125.972 121.223 0.005 0.000 2.456 68 L HA 0.630 4.971 4.340 0.001 0.000 0.272 68 L C -1.287 175.557 176.870 -0.043 0.000 1.189 68 L CA 0.197 55.017 54.840 -0.033 0.000 0.846 68 L CB 0.206 42.212 42.059 -0.090 0.000 1.111 68 L HN 0.733 nan 8.230 nan 0.000 0.475 69 Y N 4.184 124.289 120.300 -0.325 0.000 2.441 69 Y HA 0.718 5.269 4.550 0.001 0.000 0.334 69 Y C -0.293 175.177 175.900 -0.716 0.000 1.061 69 Y CA -0.120 57.593 58.100 -0.644 0.000 1.032 69 Y CB 1.709 39.856 38.460 -0.522 0.000 1.266 69 Y HN 0.791 nan 8.280 nan 0.000 0.441 70 G N 2.503 110.122 108.800 -1.969 0.000 2.550 70 G HA2 0.467 4.428 3.960 0.001 0.000 0.293 70 G HA3 0.467 4.428 3.960 0.001 0.000 0.293 70 G C -2.550 171.124 174.900 -2.044 0.000 1.402 70 G CA -0.866 43.171 45.100 -1.772 0.000 0.784 70 G HN 0.525 nan 8.290 nan 0.000 0.482 71 W N -0.224 120.333 121.300 -1.238 0.000 3.033 71 W HA 0.677 5.338 4.660 0.001 0.000 0.336 71 W C 0.188 176.383 176.519 -0.540 0.000 1.173 71 W CA -0.402 56.410 57.345 -0.888 0.000 1.185 71 W CB 2.488 31.371 29.460 -0.962 0.000 1.425 71 W HN 0.746 nan 8.180 nan 0.000 0.536 72 T N -0.845 113.547 114.554 -0.271 0.000 2.924 72 T HA 0.807 5.158 4.350 0.001 0.000 0.291 72 T C -0.518 174.023 174.700 -0.266 0.000 1.045 72 T CA -1.114 60.740 62.100 -0.409 0.000 1.015 72 T CB 2.057 70.500 68.868 -0.709 0.000 1.103 72 T HN 0.448 nan 8.240 nan 0.000 0.496 73 R N 0.338 120.689 120.500 -0.249 0.000 2.828 73 R HA 0.688 5.028 4.340 0.001 0.000 0.264 73 R C -0.387 175.818 176.300 -0.158 0.000 1.022 73 R CA -0.956 55.038 56.100 -0.177 0.000 1.021 73 R CB 1.575 31.787 30.300 -0.147 0.000 1.163 73 R HN 0.898 nan 8.270 nan 0.000 0.494 74 S N 0.831 116.465 115.700 -0.110 0.000 3.625 74 S HA -0.083 4.388 4.470 0.001 0.000 0.426 74 S C -2.187 172.363 174.600 -0.084 0.000 0.884 74 S CA 0.078 58.230 58.200 -0.078 0.000 1.322 74 S CB -1.411 61.755 63.200 -0.057 0.000 0.905 74 S HN 0.525 nan 8.310 nan 0.000 0.586 75 P HA 0.506 nan 4.420 nan 0.000 0.280 75 P C -0.083 177.146 177.300 -0.118 0.000 1.272 75 P CA -0.967 62.087 63.100 -0.078 0.000 0.819 75 P CB 0.646 32.316 31.700 -0.051 0.000 1.122 76 L N 1.694 122.867 121.223 -0.082 0.000 2.433 76 L HA 0.234 4.575 4.340 0.001 0.000 0.275 76 L C -0.503 176.300 176.870 -0.112 0.000 1.128 76 L CA 0.521 55.311 54.840 -0.084 0.000 0.875 76 L CB -0.932 41.106 42.059 -0.035 0.000 1.171 76 L HN 0.141 nan 8.230 nan 0.000 0.463 77 I N 4.852 125.283 120.570 -0.233 0.000 2.569 77 I HA 0.352 4.522 4.170 0.001 0.000 0.290 77 I C -0.336 175.374 176.117 -0.679 0.000 1.088 77 I CA -0.500 60.530 61.300 -0.451 0.000 1.047 77 I CB 1.870 39.487 38.000 -0.638 0.000 1.237 77 I HN 0.598 nan 8.210 nan 0.000 0.421 78 E N 6.279 125.903 120.200 -0.960 0.000 2.151 78 E HA 0.490 4.841 4.350 0.001 0.000 0.275 78 E C -1.763 174.221 176.600 -1.028 0.000 0.936 78 E CA -0.460 54.968 56.400 -1.621 0.000 0.777 78 E CB 1.513 30.145 29.700 -1.780 0.000 1.108 78 E HN 0.475 nan 8.360 nan 0.000 0.401 79 Y N 2.108 121.764 120.300 -1.073 0.000 2.536 79 Y HA 0.635 5.186 4.550 0.002 0.000 0.347 79 Y C -1.827 173.671 175.900 -0.670 0.000 1.000 79 Y CA -1.192 56.511 58.100 -0.663 0.000 1.051 79 Y CB 0.977 39.308 38.460 -0.215 0.000 1.259 79 Y HN 0.329 nan 8.280 nan 0.000 0.468 80 Y N 0.860 121.065 120.300 -0.158 0.000 2.492 80 Y HA 0.641 5.192 4.550 0.001 0.000 0.346 80 Y C -1.157 174.881 175.900 0.229 0.000 0.997 80 Y CA -1.367 56.673 58.100 -0.101 0.000 1.025 80 Y CB 2.694 40.849 38.460 -0.508 0.000 1.263 80 Y HN 0.584 nan 8.280 nan 0.000 0.454 81 V N 4.321 124.419 119.914 0.307 0.000 2.305 81 V HA 0.305 4.426 4.120 0.001 0.000 0.275 81 V C -0.762 175.485 176.094 0.255 0.000 1.020 81 V CA -0.854 61.554 62.300 0.180 0.000 0.811 81 V CB 1.079 32.770 31.823 -0.219 0.000 1.031 81 V HN 0.540 nan 8.190 nan 0.000 0.439 82 V N 3.947 124.093 119.914 0.387 0.000 2.408 82 V HA 0.276 4.397 4.120 0.001 0.000 0.267 82 V C 0.742 177.115 176.094 0.466 0.000 1.047 82 V CA -0.009 62.514 62.300 0.373 0.000 0.937 82 V CB 1.303 33.297 31.823 0.285 0.000 0.999 82 V HN 0.764 nan 8.190 nan 0.000 0.472 83 D N 1.835 122.453 120.400 0.364 0.000 2.277 83 D HA 0.131 4.772 4.640 0.001 0.000 0.209 83 D C 0.880 177.355 176.300 0.292 0.000 0.970 83 D CA 0.875 55.084 54.000 0.349 0.000 0.874 83 D CB 0.835 41.809 40.800 0.290 0.000 0.982 83 D HN 0.559 nan 8.370 nan 0.000 0.504 84 S N -1.533 114.330 115.700 0.271 0.000 2.596 84 S HA 0.634 5.105 4.470 0.001 0.000 0.270 84 S C -1.961 173.009 174.600 0.617 0.000 1.155 84 S CA -0.906 57.415 58.200 0.202 0.000 0.827 84 S CB 0.761 63.935 63.200 -0.043 0.000 1.130 84 S HN 0.198 nan 8.310 nan 0.000 0.467 85 W N 0.449 122.097 121.300 0.579 0.000 2.940 85 W HA 0.817 5.478 4.660 0.001 0.000 0.394 85 W C 0.086 176.933 176.519 0.547 0.000 1.155 85 W CA -0.388 57.360 57.345 0.672 0.000 1.165 85 W CB 0.023 29.781 29.460 0.496 0.000 1.492 85 W HN 0.813 nan 8.180 nan 0.000 0.593 86 G N -0.118 109.066 108.800 0.640 0.000 3.223 86 G HA2 0.314 4.274 3.960 0.001 0.000 0.198 86 G HA3 0.314 4.274 3.960 0.001 0.000 0.198 86 G C 0.777 175.912 174.900 0.392 0.000 1.980 86 G CA 0.454 45.750 45.100 0.325 0.000 0.828 86 G HN 0.876 nan 8.290 nan 0.000 0.680 87 T N -2.982 111.780 114.554 0.347 0.000 3.088 87 T HA 0.173 4.524 4.350 0.001 0.000 0.259 87 T C 0.083 175.034 174.700 0.418 0.000 1.122 87 T CA 0.478 62.767 62.100 0.315 0.000 1.095 87 T CB -0.136 68.859 68.868 0.213 0.000 0.930 87 T HN 0.213 nan 8.240 nan 0.000 0.508 88 Y N 1.521 122.029 120.300 0.347 0.000 2.338 88 Y HA 0.568 5.119 4.550 0.002 0.000 0.333 88 Y C -0.356 175.593 175.900 0.082 0.000 0.968 88 Y CA -2.140 56.085 58.100 0.209 0.000 1.123 88 Y CB 1.452 40.008 38.460 0.160 0.000 1.165 88 Y HN -0.058 nan 8.280 nan 0.000 0.452 89 R N 8.053 128.058 120.500 -0.825 0.000 2.202 89 R HA 0.400 4.741 4.340 0.001 0.000 0.334 89 R C -2.647 172.799 176.300 -1.423 0.000 1.036 89 R CA -1.936 53.380 56.100 -1.306 0.000 0.878 89 R CB 0.650 30.304 30.300 -1.077 0.000 1.067 89 R HN 0.446 nan 8.270 nan 0.000 0.457 90 P HA 0.063 nan 4.420 nan 0.000 0.276 90 P C -0.766 175.799 177.300 -1.224 0.000 1.235 90 P CA -0.033 62.371 63.100 -1.158 0.000 0.772 90 P CB 1.554 32.451 31.700 -1.339 0.000 0.871 91 T N 0.096 113.927 114.554 -1.205 0.000 2.645 91 T HA 0.882 5.232 4.350 0.001 0.000 0.273 91 T C 0.086 174.026 174.700 -1.268 0.000 0.960 91 T CA -0.406 60.759 62.100 -1.559 0.000 1.051 91 T CB 1.696 69.872 68.868 -1.154 0.000 1.366 91 T HN 0.557 nan 8.240 nan 0.000 0.536 92 G N -0.353 107.810 108.800 -1.062 0.000 2.474 92 G HA2 0.468 4.429 3.960 0.001 0.000 0.234 92 G HA3 0.468 4.429 3.960 0.001 0.000 0.234 92 G C -1.134 173.727 174.900 -0.066 0.000 1.204 92 G CA -0.468 44.391 45.100 -0.401 0.000 0.939 92 G HN 0.839 nan 8.290 nan 0.000 0.491 93 T N 1.388 115.983 114.554 0.069 0.000 2.738 93 T HA 0.317 4.668 4.350 0.001 0.000 0.293 93 T C -0.374 174.464 174.700 0.229 0.000 0.913 93 T CA 0.216 62.390 62.100 0.124 0.000 1.103 93 T CB 0.227 69.130 68.868 0.058 0.000 0.880 93 T HN 0.422 nan 8.240 nan 0.000 0.526 94 Y N 4.044 124.434 120.300 0.149 0.000 2.526 94 Y HA 0.114 4.665 4.550 0.001 0.000 0.330 94 Y C 1.120 176.955 175.900 -0.108 0.000 1.156 94 Y CA 0.136 58.255 58.100 0.033 0.000 1.419 94 Y CB 0.570 39.050 38.460 0.034 0.000 1.250 94 Y HN 0.438 nan 8.280 nan 0.000 0.540 95 K N 3.918 123.760 120.400 -0.930 0.000 2.424 95 K HA 0.438 4.759 4.320 0.001 0.000 0.198 95 K C 0.551 176.408 176.600 -1.238 0.000 1.190 95 K CA 0.712 56.492 56.287 -0.846 0.000 0.935 95 K CB 0.931 33.046 32.500 -0.642 0.000 1.087 95 K HN 0.915 nan 8.250 nan 0.000 0.524 96 G N 0.640 108.513 108.800 -1.545 0.000 2.351 96 G HA2 0.112 4.073 3.960 0.001 0.000 0.279 96 G HA3 0.112 4.073 3.960 0.001 0.000 0.279 96 G C -1.351 173.254 174.900 -0.492 0.000 1.297 96 G CA -0.197 44.345 45.100 -0.929 0.000 0.886 96 G HN 0.061 nan 8.290 nan 0.000 0.493 97 T N -2.971 111.512 114.554 -0.117 0.000 2.906 97 T HA 0.821 5.172 4.350 0.001 0.000 0.295 97 T C -1.219 173.520 174.700 0.064 0.000 1.075 97 T CA -0.381 61.733 62.100 0.022 0.000 1.005 97 T CB 1.914 70.838 68.868 0.093 0.000 1.136 97 T HN 1.974 nan 8.240 nan 0.000 0.498 98 V N 0.802 120.771 119.914 0.092 0.000 2.760 98 V HA 0.622 4.743 4.120 0.001 0.000 0.309 98 V C -1.394 174.748 176.094 0.080 0.000 1.077 98 V CA -0.934 61.379 62.300 0.022 0.000 0.910 98 V CB 2.065 33.813 31.823 -0.124 0.000 1.008 98 V HN 0.997 nan 8.190 nan 0.000 0.424 99 K N 3.584 123.997 120.400 0.022 0.000 2.211 99 K HA 0.716 5.037 4.320 0.001 0.000 0.275 99 K C -0.754 175.848 176.600 0.004 0.000 1.024 99 K CA -0.109 56.215 56.287 0.062 0.000 0.887 99 K CB 1.628 34.148 32.500 0.034 0.000 1.084 99 K HN 0.626 nan 8.250 nan 0.000 0.463 100 S N 2.412 118.179 115.700 0.111 0.000 2.543 100 S HA 0.123 4.593 4.470 0.001 0.000 0.273 100 S C -1.338 173.387 174.600 0.208 0.000 1.152 100 S CA -0.696 57.534 58.200 0.049 0.000 0.910 100 S CB 0.715 63.784 63.200 -0.217 0.000 1.105 100 S HN 0.808 nan 8.310 nan 0.000 0.465 101 D N 2.891 123.366 120.400 0.125 0.000 2.708 101 D HA -0.186 4.455 4.640 0.001 0.000 0.236 101 D C 0.946 177.331 176.300 0.143 0.000 1.146 101 D CA 1.696 55.778 54.000 0.137 0.000 0.662 101 D CB -1.478 39.427 40.800 0.176 0.000 1.059 101 D HN 1.509 nan 8.370 nan 0.000 0.428 102 G N -1.380 107.486 108.800 0.110 0.000 2.179 102 G HA2 -0.177 3.783 3.960 0.001 0.000 0.260 102 G HA3 -0.177 3.783 3.960 0.001 0.000 0.260 102 G C 0.542 175.491 174.900 0.082 0.000 0.977 102 G CA 0.605 45.755 45.100 0.083 0.000 0.641 102 G HN 0.964 nan 8.290 nan 0.000 0.533 103 G N -1.360 107.516 108.800 0.128 0.000 2.537 103 G HA2 0.699 4.660 3.960 0.001 0.000 0.308 103 G HA3 0.699 4.660 3.960 0.001 0.000 0.308 103 G C -0.652 174.290 174.900 0.069 0.000 1.237 103 G CA 0.313 45.433 45.100 0.034 0.000 0.968 103 G HN 0.586 nan 8.290 nan 0.000 0.481 104 T N 0.585 115.117 114.554 -0.037 0.000 2.797 104 T HA 0.524 4.875 4.350 0.001 0.000 0.279 104 T C -1.372 173.311 174.700 -0.028 0.000 0.991 104 T CA 0.014 62.150 62.100 0.059 0.000 0.979 104 T CB 0.882 69.783 68.868 0.055 0.000 0.943 104 T HN 0.314 nan 8.240 nan 0.000 0.444 105 Y N 1.080 121.456 120.300 0.127 0.000 2.393 105 Y HA 0.378 4.928 4.550 0.001 0.000 0.341 105 Y C 0.462 176.420 175.900 0.096 0.000 0.988 105 Y CA -1.285 56.916 58.100 0.168 0.000 1.078 105 Y CB 1.138 39.766 38.460 0.280 0.000 1.203 105 Y HN 0.528 nan 8.280 nan 0.000 0.453 106 D N 3.075 123.585 120.400 0.183 0.000 2.302 106 D HA 0.331 4.972 4.640 0.001 0.000 0.248 106 D C -0.361 175.803 176.300 -0.227 0.000 1.094 106 D CA 0.133 54.105 54.000 -0.047 0.000 0.897 106 D CB 1.563 42.288 40.800 -0.126 0.000 1.200 106 D HN 0.401 nan 8.370 nan 0.000 0.429 107 I N 2.271 122.568 120.570 -0.454 0.000 2.354 107 I HA 0.233 4.404 4.170 0.001 0.000 0.292 107 I C -0.771 174.966 176.117 -0.633 0.000 0.989 107 I CA -0.670 60.420 61.300 -0.351 0.000 1.188 107 I CB 0.635 38.502 38.000 -0.222 0.000 1.342 107 I HN 0.167 nan 8.210 nan 0.000 0.457 108 Y N 2.927 123.214 120.300 -0.022 0.000 2.536 108 Y HA 0.603 5.154 4.550 0.002 0.000 0.347 108 Y C 0.381 176.282 175.900 0.002 0.000 1.000 108 Y CA -1.025 57.044 58.100 -0.052 0.000 1.051 108 Y CB 2.229 40.622 38.460 -0.113 0.000 1.259 108 Y HN 0.499 nan 8.280 nan 0.000 0.468 109 T N -1.658 112.989 114.554 0.155 0.000 2.887 109 T HA 0.832 5.183 4.350 0.001 0.000 0.288 109 T C -0.749 174.037 174.700 0.142 0.000 1.021 109 T CA -0.798 61.394 62.100 0.153 0.000 1.000 109 T CB 1.789 70.685 68.868 0.047 0.000 1.034 109 T HN 0.533 nan 8.240 nan 0.000 0.467 110 T N 2.120 116.767 114.554 0.155 0.000 3.109 110 T HA 0.435 4.785 4.350 0.001 0.000 0.311 110 T C -0.434 174.234 174.700 -0.054 0.000 1.011 110 T CA -0.661 61.473 62.100 0.056 0.000 1.026 110 T CB 1.520 70.441 68.868 0.088 0.000 1.047 110 T HN 0.790 nan 8.240 nan 0.000 0.448 111 T N 4.526 118.989 114.554 -0.152 0.000 2.832 111 T HA 0.335 4.686 4.350 0.001 0.000 0.296 111 T C 0.324 174.671 174.700 -0.588 0.000 0.968 111 T CA -0.474 61.391 62.100 -0.391 0.000 1.107 111 T CB 0.408 69.010 68.868 -0.444 0.000 0.916 111 T HN 0.273 nan 8.240 nan 0.000 0.517 112 R N 2.677 122.709 120.500 -0.780 0.000 2.295 112 R HA 0.337 4.678 4.340 0.001 0.000 0.324 112 R C -1.116 174.707 176.300 -0.795 0.000 0.968 112 R CA -0.553 55.081 56.100 -0.775 0.000 0.837 112 R CB 1.159 30.851 30.300 -1.013 0.000 1.133 112 R HN 0.628 nan 8.270 nan 0.000 0.450 113 Y N 1.738 121.898 120.300 -0.233 0.000 2.330 113 Y HA 0.154 4.705 4.550 0.001 0.000 0.336 113 Y C 0.596 176.441 175.900 -0.091 0.000 1.036 113 Y CA -0.905 57.111 58.100 -0.140 0.000 1.125 113 Y CB 1.161 39.570 38.460 -0.084 0.000 1.194 113 Y HN 0.597 nan 8.280 nan 0.000 0.469 114 N N 0.695 119.453 118.700 0.097 0.000 2.705 114 N HA -0.199 4.542 4.740 0.001 0.000 0.255 114 N C -0.887 174.669 175.510 0.076 0.000 1.008 114 N CA 0.888 53.988 53.050 0.083 0.000 0.742 114 N CB -0.811 37.723 38.487 0.078 0.000 0.906 114 N HN 0.711 nan 8.380 nan 0.000 0.541 115 A N -0.243 122.629 122.820 0.088 0.000 2.356 115 A HA 0.801 5.122 4.320 0.001 0.000 0.323 115 A C -2.478 175.265 177.584 0.265 0.000 1.119 115 A CA -1.631 50.493 52.037 0.146 0.000 0.790 115 A CB 1.492 20.531 19.000 0.064 0.000 1.273 115 A HN -0.071 nan 8.150 nan 0.000 0.452 116 P HA 0.254 nan 4.420 nan 0.000 0.268 116 P C -0.108 177.259 177.300 0.111 0.000 1.205 116 P CA 0.305 63.476 63.100 0.119 0.000 0.771 116 P CB 1.053 32.793 31.700 0.066 0.000 0.858 117 S N 1.697 117.317 115.700 -0.134 0.000 2.819 117 S HA 0.406 4.876 4.470 0.001 0.000 0.299 117 S C 1.014 175.170 174.600 -0.739 0.000 1.192 117 S CA -0.781 57.086 58.200 -0.555 0.000 0.847 117 S CB 0.200 63.007 63.200 -0.655 0.000 1.224 117 S HN 0.365 nan 8.310 nan 0.000 0.537 118 I N -1.933 117.895 120.570 -1.238 0.000 3.176 118 I HA 0.239 4.410 4.170 0.001 0.000 0.275 118 I C 0.265 176.079 176.117 -0.505 0.000 1.298 118 I CA 0.964 61.738 61.300 -0.875 0.000 1.445 118 I CB -0.464 36.872 38.000 -1.106 0.000 1.075 118 I HN 0.330 nan 8.210 nan 0.000 0.482 119 D N 1.420 121.561 120.400 -0.433 0.000 2.395 119 D HA 0.400 5.041 4.640 0.001 0.000 0.213 119 D C 0.833 177.041 176.300 -0.154 0.000 1.110 119 D CA 0.758 54.611 54.000 -0.246 0.000 0.835 119 D CB 1.139 41.817 40.800 -0.203 0.000 0.965 119 D HN 0.574 nan 8.370 nan 0.000 0.505 120 G N 0.097 108.803 108.800 -0.157 0.000 2.353 120 G HA2 -0.150 3.811 3.960 0.001 0.000 0.424 120 G HA3 -0.150 3.811 3.960 0.001 0.000 0.424 120 G C -0.267 174.608 174.900 -0.043 0.000 1.320 120 G CA -0.601 44.452 45.100 -0.078 0.000 0.995 120 G HN -0.142 nan 8.290 nan 0.000 0.580 121 D N -0.237 120.162 120.400 -0.001 0.000 2.234 121 D HA 0.038 4.679 4.640 0.001 0.000 0.205 121 D C 0.916 177.254 176.300 0.062 0.000 0.962 121 D CA 0.854 54.875 54.000 0.034 0.000 0.855 121 D CB 0.191 41.017 40.800 0.044 0.000 0.951 121 D HN 0.188 nan 8.370 nan 0.000 0.500 122 R N 0.937 121.470 120.500 0.056 0.000 2.363 122 R HA 0.279 4.620 4.340 0.001 0.000 0.297 122 R C -0.367 175.981 176.300 0.081 0.000 1.208 122 R CA -0.166 55.977 56.100 0.071 0.000 1.121 122 R CB 0.862 31.195 30.300 0.054 0.000 1.124 122 R HN 0.027 nan 8.270 nan 0.000 0.561 123 T N -2.023 112.610 114.554 0.133 0.000 2.906 123 T HA 0.555 4.906 4.350 0.001 0.000 0.295 123 T C -0.113 174.704 174.700 0.194 0.000 1.075 123 T CA -0.678 61.522 62.100 0.168 0.000 1.005 123 T CB 2.367 71.348 68.868 0.188 0.000 1.136 123 T HN 0.101 nan 8.240 nan 0.000 0.498 124 T N 2.728 117.375 114.554 0.155 0.000 2.792 124 T HA 0.745 5.096 4.350 0.001 0.000 0.280 124 T C -0.957 173.797 174.700 0.091 0.000 0.990 124 T CA -0.540 61.567 62.100 0.011 0.000 0.960 124 T CB 0.069 68.951 68.868 0.024 0.000 0.939 124 T HN 0.700 nan 8.240 nan 0.000 0.439 125 F N -0.795 119.080 119.950 -0.126 0.000 2.779 125 F HA 0.779 5.307 4.527 0.001 0.000 0.316 125 F C -0.824 174.854 175.800 -0.203 0.000 1.164 125 F CA -1.214 56.705 58.000 -0.135 0.000 0.924 125 F CB 0.844 39.806 39.000 -0.065 0.000 1.348 125 F HN 0.292 nan 8.300 nan 0.000 0.467 126 T N 0.861 115.407 114.554 -0.014 0.000 2.855 126 T HA 0.437 4.788 4.350 0.001 0.000 0.281 126 T C -1.011 173.600 174.700 -0.148 0.000 1.007 126 T CA -0.690 61.331 62.100 -0.132 0.000 1.009 126 T CB 1.662 70.478 68.868 -0.087 0.000 0.983 126 T HN 0.577 nan 8.240 nan 0.000 0.455 127 Q N 1.551 121.297 119.800 -0.089 0.000 2.290 127 Q HA 0.392 4.733 4.340 0.001 0.000 0.259 127 Q C -1.266 174.725 176.000 -0.015 0.000 0.941 127 Q CA -0.772 54.952 55.803 -0.132 0.000 0.912 127 Q CB 1.176 29.959 28.738 0.075 0.000 1.244 127 Q HN 0.535 nan 8.270 nan 0.000 0.441 128 Y N 1.173 121.228 120.300 -0.409 0.000 2.341 128 Y HA 0.369 4.920 4.550 0.001 0.000 0.337 128 Y C -0.767 174.778 175.900 -0.592 0.000 1.014 128 Y CA -1.616 56.107 58.100 -0.629 0.000 1.111 128 Y CB 0.745 38.496 38.460 -1.181 0.000 1.194 128 Y HN 0.535 nan 8.280 nan 0.000 0.462 129 W N 0.703 121.893 121.300 -0.184 0.000 2.785 129 W HA 0.646 5.307 4.660 0.001 0.000 0.333 129 W C -0.537 176.138 176.519 0.260 0.000 1.062 129 W CA -0.609 56.800 57.345 0.106 0.000 1.233 129 W CB 1.990 31.530 29.460 0.134 0.000 1.413 129 W HN 0.221 nan 8.180 nan 0.000 0.489 130 S N 1.858 118.000 115.700 0.736 0.000 2.456 130 S HA 0.679 5.150 4.470 0.001 0.000 0.316 130 S C -0.922 174.049 174.600 0.617 0.000 1.089 130 S CA -0.665 57.930 58.200 0.658 0.000 1.101 130 S CB 1.038 64.579 63.200 0.568 0.000 0.995 130 S HN 0.208 nan 8.310 nan 0.000 0.468 131 V N 4.343 124.593 119.914 0.559 0.000 2.444 131 V HA 0.426 4.547 4.120 0.001 0.000 0.294 131 V C 0.368 176.668 176.094 0.342 0.000 1.022 131 V CA -0.919 61.629 62.300 0.413 0.000 0.850 131 V CB 1.477 33.414 31.823 0.189 0.000 0.992 131 V HN 0.771 nan 8.190 nan 0.000 0.426 132 R N 2.490 123.159 120.500 0.282 0.000 2.640 132 R HA 0.062 4.403 4.340 0.001 0.000 0.270 132 R C 1.222 177.606 176.300 0.140 0.000 1.024 132 R CA 0.270 56.304 56.100 -0.109 0.000 1.085 132 R CB 0.527 30.750 30.300 -0.129 0.000 0.963 132 R HN 0.747 nan 8.270 nan 0.000 0.426 133 Q N 0.631 120.460 119.800 0.048 0.000 2.224 133 Q HA -0.068 4.273 4.340 0.001 0.000 0.203 133 Q C 0.178 176.320 176.000 0.237 0.000 0.970 133 Q CA 1.252 57.130 55.803 0.125 0.000 0.865 133 Q CB 0.267 29.044 28.738 0.066 0.000 0.922 133 Q HN 0.654 nan 8.270 nan 0.000 0.445 134 S N -0.709 115.121 115.700 0.216 0.000 2.595 134 S HA 0.436 4.907 4.470 0.001 0.000 0.281 134 S C -0.977 173.664 174.600 0.068 0.000 1.117 134 S CA -1.166 57.150 58.200 0.193 0.000 0.873 134 S CB 2.045 65.290 63.200 0.075 0.000 1.108 134 S HN -0.043 nan 8.310 nan 0.000 0.477 135 K N 1.175 121.431 120.400 -0.240 0.000 2.451 135 K HA 0.115 4.435 4.320 0.001 0.000 0.280 135 K C 0.315 176.847 176.600 -0.113 0.000 1.020 135 K CA -0.064 55.976 56.287 -0.412 0.000 1.008 135 K CB 0.417 32.560 32.500 -0.595 0.000 0.917 135 K HN 0.495 nan 8.250 nan 0.000 0.478 136 R N 3.851 124.336 120.500 -0.025 0.000 2.491 136 R HA 0.095 4.435 4.340 0.001 0.000 0.283 136 R C -2.204 174.122 176.300 0.043 0.000 1.072 136 R CA -1.431 54.691 56.100 0.037 0.000 1.048 136 R CB 0.342 30.708 30.300 0.109 0.000 0.983 136 R HN 0.316 nan 8.270 nan 0.000 0.450 137 P HA 0.004 nan 4.420 nan 0.000 0.266 137 P C -0.957 176.389 177.300 0.077 0.000 1.195 137 P CA 0.123 63.257 63.100 0.057 0.000 0.768 137 P CB 0.883 32.608 31.700 0.042 0.000 0.838 138 T N -1.525 113.094 114.554 0.109 0.000 2.932 138 T HA 0.645 4.996 4.350 0.001 0.000 0.289 138 T C 0.758 175.527 174.700 0.115 0.000 1.039 138 T CA -0.067 62.113 62.100 0.133 0.000 1.024 138 T CB 1.836 70.833 68.868 0.216 0.000 1.090 138 T HN 0.670 nan 8.240 nan 0.000 0.496 139 G N 0.656 109.522 108.800 0.110 0.000 2.255 139 G HA2 -0.089 3.872 3.960 0.001 0.000 0.196 139 G HA3 -0.089 3.872 3.960 0.001 0.000 0.196 139 G C 0.108 175.053 174.900 0.075 0.000 0.998 139 G CA 0.059 45.218 45.100 0.099 0.000 0.656 139 G HN 1.023 nan 8.290 nan 0.000 0.490 140 S N 0.237 115.967 115.700 0.051 0.000 2.677 140 S HA 0.659 5.130 4.470 0.001 0.000 0.304 140 S C -0.279 174.330 174.600 0.016 0.000 1.108 140 S CA -0.763 57.464 58.200 0.044 0.000 0.944 140 S CB 1.219 64.440 63.200 0.034 0.000 1.127 140 S HN 0.318 nan 8.310 nan 0.000 0.511 141 N N 1.775 120.513 118.700 0.064 0.000 2.447 141 N HA 0.440 5.181 4.740 0.001 0.000 0.263 141 N C -0.466 174.981 175.510 -0.104 0.000 1.226 141 N CA 0.165 53.260 53.050 0.075 0.000 0.906 141 N CB 0.418 39.052 38.487 0.245 0.000 1.060 141 N HN 0.706 nan 8.380 nan 0.000 0.468 142 A N 1.630 124.235 122.820 -0.358 0.000 2.413 142 A HA 0.804 5.125 4.320 0.001 0.000 0.307 142 A C -0.398 176.955 177.584 -0.384 0.000 1.087 142 A CA -0.591 51.184 52.037 -0.436 0.000 0.750 142 A CB 1.288 19.822 19.000 -0.777 0.000 1.296 142 A HN 0.465 nan 8.150 nan 0.000 0.423 143 T N 1.345 115.816 114.554 -0.139 0.000 2.861 143 T HA 0.578 4.929 4.350 0.001 0.000 0.287 143 T C -0.703 174.061 174.700 0.107 0.000 1.003 143 T CA -0.045 62.036 62.100 -0.032 0.000 0.977 143 T CB 0.881 69.738 68.868 -0.018 0.000 0.996 143 T HN 0.436 nan 8.240 nan 0.000 0.448 144 I N 2.717 123.371 120.570 0.139 0.000 2.382 144 I HA 0.246 4.416 4.170 0.001 0.000 0.285 144 I C 0.166 176.349 176.117 0.109 0.000 1.007 144 I CA -0.616 60.775 61.300 0.153 0.000 1.142 144 I CB 1.499 39.579 38.000 0.133 0.000 1.289 144 I HN 0.545 nan 8.210 nan 0.000 0.453 145 T N 6.597 121.217 114.554 0.109 0.000 2.992 145 T HA 0.077 4.428 4.350 0.001 0.000 0.299 145 T C 0.873 175.630 174.700 0.095 0.000 1.027 145 T CA -0.220 61.920 62.100 0.066 0.000 1.001 145 T CB -0.026 68.852 68.868 0.017 0.000 1.005 145 T HN 0.393 nan 8.240 nan 0.000 0.599 146 F N 3.430 123.314 119.950 -0.110 0.000 2.216 146 F HA -0.140 4.388 4.527 0.001 0.000 0.300 146 F C 2.468 178.075 175.800 -0.321 0.000 1.085 146 F CA 1.356 59.239 58.000 -0.196 0.000 1.326 146 F CB -0.570 38.289 39.000 -0.235 0.000 1.027 146 F HN 0.565 nan 8.300 nan 0.000 0.497 147 S N 0.232 115.685 115.700 -0.412 0.000 2.383 147 S HA -0.250 4.221 4.470 0.001 0.000 0.229 147 S C 1.890 176.171 174.600 -0.533 0.000 1.030 147 S CA 1.406 59.219 58.200 -0.645 0.000 1.002 147 S CB -0.854 62.036 63.200 -0.517 0.000 0.829 147 S HN 0.441 nan 8.310 nan 0.000 0.467 148 N N 1.784 120.250 118.700 -0.389 0.000 2.104 148 N HA -0.104 4.637 4.740 0.001 0.000 0.190 148 N C 1.695 176.826 175.510 -0.633 0.000 1.024 148 N CA 1.772 54.564 53.050 -0.429 0.000 0.853 148 N CB -0.745 37.510 38.487 -0.386 0.000 1.008 148 N HN 0.660 nan 8.380 nan 0.000 0.424 149 H N -0.012 118.642 119.070 -0.694 0.000 2.333 149 H HA 0.062 4.619 4.556 0.001 0.000 0.302 149 H C 2.144 176.588 175.328 -1.474 0.000 1.075 149 H CA 0.934 56.326 56.048 -1.094 0.000 1.348 149 H CB -0.196 28.882 29.762 -1.140 0.000 1.393 149 H HN -0.013 nan 8.280 nan 0.000 0.509 150 V N 1.992 121.155 119.914 -1.252 0.000 2.287 150 V HA -0.278 3.843 4.120 0.001 0.000 0.248 150 V C 2.444 178.241 176.094 -0.494 0.000 1.053 150 V CA 1.912 63.667 62.300 -0.908 0.000 1.027 150 V CB -0.596 30.670 31.823 -0.929 0.000 0.646 150 V HN 0.542 nan 8.190 nan 0.000 0.447 151 N N 0.529 118.942 118.700 -0.478 0.000 2.069 151 N HA -0.213 4.528 4.740 0.001 0.000 0.191 151 N C 1.900 177.273 175.510 -0.228 0.000 1.031 151 N CA 1.857 54.728 53.050 -0.299 0.000 0.852 151 N CB -0.064 38.261 38.487 -0.269 0.000 1.018 151 N HN 0.458 nan 8.380 nan 0.000 0.423 152 A N 0.733 123.391 122.820 -0.270 0.000 1.902 152 A HA -0.137 4.183 4.320 0.001 0.000 0.217 152 A C 1.915 179.546 177.584 0.078 0.000 1.181 152 A CA 1.120 53.081 52.037 -0.126 0.000 0.623 152 A CB -1.003 17.911 19.000 -0.144 0.000 0.818 152 A HN 0.511 nan 8.150 nan 0.000 0.443 153 W N 0.228 121.450 121.300 -0.129 0.000 2.355 153 W HA -0.109 4.552 4.660 0.002 0.000 0.309 153 W C 2.283 178.684 176.519 -0.197 0.000 1.206 153 W CA 1.168 58.406 57.345 -0.178 0.000 1.284 153 W CB -1.001 28.299 29.460 -0.266 0.000 1.145 153 W HN 0.432 nan 8.180 nan 0.000 0.502 154 K N 0.913 121.334 120.400 0.034 0.000 2.063 154 K HA -0.206 4.115 4.320 0.001 0.000 0.208 154 K C 2.235 178.787 176.600 -0.080 0.000 1.048 154 K CA 2.271 58.536 56.287 -0.037 0.000 0.928 154 K CB -0.392 32.070 32.500 -0.063 0.000 0.713 154 K HN 0.071 nan 8.250 nan 0.000 0.442 155 S N -0.730 114.890 115.700 -0.134 0.000 2.469 155 S HA -0.148 4.323 4.470 0.001 0.000 0.238 155 S C 0.951 175.333 174.600 -0.364 0.000 0.998 155 S CA 1.047 59.095 58.200 -0.253 0.000 0.957 155 S CB -0.415 62.588 63.200 -0.327 0.000 0.764 155 S HN 0.500 nan 8.310 nan 0.000 0.514 156 H N 0.227 119.248 119.070 -0.082 0.000 2.505 156 H HA 0.468 5.025 4.556 0.001 0.000 0.286 156 H C 1.424 176.678 175.328 -0.124 0.000 1.072 156 H CA 0.048 56.031 56.048 -0.107 0.000 1.141 156 H CB 0.380 30.062 29.762 -0.134 0.000 1.550 156 H HN 0.494 nan 8.280 nan 0.000 0.547 157 G N 0.994 109.772 108.800 -0.036 0.000 2.143 157 G HA2 -0.326 3.635 3.960 0.001 0.000 0.249 157 G HA3 -0.326 3.635 3.960 0.001 0.000 0.249 157 G C 0.217 175.060 174.900 -0.095 0.000 0.981 157 G CA 0.035 45.105 45.100 -0.050 0.000 0.665 157 G HN 0.307 nan 8.290 nan 0.000 0.528 158 M N 1.910 121.394 119.600 -0.194 0.000 2.365 158 M HA 0.323 4.803 4.480 0.001 0.000 0.350 158 M C -0.264 175.921 176.300 -0.191 0.000 1.274 158 M CA -0.418 54.582 55.300 -0.499 0.000 1.252 158 M CB 0.507 32.413 32.600 -1.155 0.000 1.297 158 M HN 0.056 nan 8.290 nan 0.000 0.438 159 N N 3.406 122.148 118.700 0.070 0.000 2.456 159 N HA 0.498 5.239 4.740 0.001 0.000 0.288 159 N C -0.700 174.964 175.510 0.257 0.000 1.059 159 N CA -0.321 52.813 53.050 0.139 0.000 0.946 159 N CB 1.780 40.308 38.487 0.069 0.000 1.150 159 N HN 0.508 nan 8.380 nan 0.000 0.479 160 L N 0.500 121.823 121.223 0.167 0.000 2.439 160 L HA 0.412 4.752 4.340 0.001 0.000 0.259 160 L C 1.588 178.379 176.870 -0.133 0.000 1.129 160 L CA -0.686 54.148 54.840 -0.011 0.000 0.803 160 L CB 0.571 42.565 42.059 -0.107 0.000 1.161 160 L HN 0.481 nan 8.230 nan 0.000 0.462 161 G N -0.455 108.167 108.800 -0.296 0.000 2.606 161 G HA2 0.212 4.173 3.960 0.001 0.000 0.252 161 G HA3 0.212 4.173 3.960 0.001 0.000 0.252 161 G C 0.775 175.501 174.900 -0.290 0.000 1.206 161 G CA 0.114 45.054 45.100 -0.267 0.000 0.861 161 G HN 0.755 nan 8.290 nan 0.000 0.561 162 S N -0.781 114.843 115.700 -0.126 0.000 2.528 162 S HA 0.026 4.496 4.470 0.001 0.000 0.219 162 S C 0.863 175.496 174.600 0.055 0.000 0.985 162 S CA -0.007 58.204 58.200 0.018 0.000 0.914 162 S CB 0.051 63.279 63.200 0.047 0.000 0.776 162 S HN 0.472 nan 8.310 nan 0.000 0.526 163 N N 0.945 119.598 118.700 -0.079 0.000 2.485 163 N HA 0.289 5.029 4.740 0.001 0.000 0.243 163 N C -1.982 173.477 175.510 -0.086 0.000 0.987 163 N CA -0.640 52.401 53.050 -0.015 0.000 0.940 163 N CB 0.284 38.746 38.487 -0.041 0.000 1.122 163 N HN 0.315 nan 8.380 nan 0.000 0.509 164 W N 3.306 124.597 121.300 -0.016 0.000 2.322 164 W HA 0.603 5.263 4.660 0.001 0.000 0.307 164 W C 0.670 177.157 176.519 -0.054 0.000 1.220 164 W CA -0.398 56.939 57.345 -0.014 0.000 1.210 164 W CB 0.813 30.282 29.460 0.016 0.000 1.223 164 W HN 0.517 nan 8.180 nan 0.000 0.511 165 A N 3.726 126.577 122.820 0.052 0.000 2.951 165 A HA 0.629 4.950 4.320 0.001 0.000 0.239 165 A C -0.773 176.768 177.584 -0.070 0.000 1.623 165 A CA -0.525 51.459 52.037 -0.088 0.000 0.868 165 A CB -0.429 18.389 19.000 -0.302 0.000 1.712 165 A HN 0.609 nan 8.150 nan 0.000 0.558 166 Y N -1.180 119.022 120.300 -0.163 0.000 2.385 166 Y HA 0.493 5.043 4.550 0.001 0.000 0.346 166 Y C 0.098 175.943 175.900 -0.093 0.000 1.270 166 Y CA -0.164 57.791 58.100 -0.242 0.000 1.472 166 Y CB 0.350 38.435 38.460 -0.625 0.000 1.354 166 Y HN 0.650 nan 8.280 nan 0.000 0.611 167 Q N 2.662 122.624 119.800 0.270 0.000 2.374 167 Q HA 0.584 4.925 4.340 0.001 0.000 0.250 167 Q C -2.090 174.104 176.000 0.325 0.000 0.918 167 Q CA -0.762 55.172 55.803 0.218 0.000 0.778 167 Q CB 1.727 30.630 28.738 0.274 0.000 1.328 167 Q HN 0.913 nan 8.270 nan 0.000 0.445 168 V N 0.831 120.863 119.914 0.197 0.000 3.001 168 V HA 0.716 4.837 4.120 0.001 0.000 0.314 168 V C -0.702 175.445 176.094 0.088 0.000 1.099 168 V CA -1.203 61.185 62.300 0.146 0.000 0.989 168 V CB 1.966 33.838 31.823 0.082 0.000 1.040 168 V HN 0.862 nan 8.190 nan 0.000 0.434 169 M N 3.805 123.449 119.600 0.074 0.000 2.094 169 M HA 0.781 5.262 4.480 0.001 0.000 0.348 169 M C -0.084 176.266 176.300 0.083 0.000 1.267 169 M CA -0.204 55.115 55.300 0.032 0.000 1.125 169 M CB -0.279 32.328 32.600 0.012 0.000 1.527 169 M HN 1.215 nan 8.290 nan 0.000 0.447 170 A N 3.217 126.063 122.820 0.043 0.000 2.330 170 A HA 0.858 5.178 4.320 0.001 0.000 0.329 170 A C -0.488 177.165 177.584 0.116 0.000 1.135 170 A CA -0.665 51.404 52.037 0.053 0.000 0.817 170 A CB 0.933 19.914 19.000 -0.032 0.000 1.269 170 A HN 0.657 nan 8.150 nan 0.000 0.469 171 T N 1.604 116.267 114.554 0.181 0.000 2.756 171 T HA 0.447 4.797 4.350 0.001 0.000 0.290 171 T C -0.382 174.258 174.700 -0.101 0.000 0.985 171 T CA -0.145 62.069 62.100 0.190 0.000 0.955 171 T CB 0.589 69.717 68.868 0.433 0.000 0.930 171 T HN 0.681 nan 8.240 nan 0.000 0.451 172 E N 2.215 122.293 120.200 -0.204 0.000 2.195 172 E HA 0.686 5.037 4.350 0.001 0.000 0.271 172 E C -0.430 175.653 176.600 -0.861 0.000 0.923 172 E CA -0.818 55.228 56.400 -0.590 0.000 0.790 172 E CB 1.333 30.893 29.700 -0.233 0.000 1.155 172 E HN 0.741 nan 8.360 nan 0.000 0.402 173 G N 1.941 109.849 108.800 -1.488 0.000 2.619 173 G HA2 0.490 4.450 3.960 0.001 0.000 0.296 173 G HA3 0.490 4.450 3.960 0.001 0.000 0.296 173 G C -2.192 172.481 174.900 -0.378 0.000 1.334 173 G CA -0.477 44.087 45.100 -0.893 0.000 0.934 173 G HN 0.414 nan 8.290 nan 0.000 0.476 174 Y N -0.025 120.152 120.300 -0.206 0.000 2.399 174 Y HA 0.379 4.929 4.550 0.001 0.000 0.327 174 Y C 0.307 176.229 175.900 0.036 0.000 1.111 174 Y CA -0.507 57.556 58.100 -0.061 0.000 1.047 174 Y CB 1.723 40.130 38.460 -0.088 0.000 1.259 174 Y HN 0.806 nan 8.280 nan 0.000 0.434 175 Q N 2.672 122.199 119.800 -0.455 0.000 2.452 175 Q HA -0.182 4.159 4.340 0.001 0.000 0.318 175 Q C -0.709 175.270 176.000 -0.036 0.000 1.386 175 Q CA 1.352 56.957 55.803 -0.330 0.000 0.872 175 Q CB -1.327 27.137 28.738 -0.456 0.000 1.151 175 Q HN 0.682 nan 8.270 nan 0.000 0.417 176 S N -2.586 113.197 115.700 0.139 0.000 2.656 176 S HA 0.829 5.300 4.470 0.001 0.000 0.273 176 S C -0.574 174.228 174.600 0.338 0.000 1.168 176 S CA -0.684 57.669 58.200 0.256 0.000 0.817 176 S CB 2.676 66.107 63.200 0.385 0.000 1.146 176 S HN 0.086 nan 8.310 nan 0.000 0.475 177 S N -1.004 114.737 115.700 0.068 0.000 2.634 177 S HA 1.049 5.520 4.470 0.001 0.000 0.296 177 S C 0.117 174.153 174.600 -0.940 0.000 1.104 177 S CA -0.146 57.818 58.200 -0.393 0.000 0.920 177 S CB 1.387 64.431 63.200 -0.261 0.000 1.111 177 S HN 1.743 nan 8.310 nan 0.000 0.493 178 G N -0.443 107.397 108.800 -1.600 0.000 2.345 178 G HA2 0.443 4.403 3.960 0.001 0.000 0.285 178 G HA3 0.443 4.403 3.960 0.001 0.000 0.285 178 G C -1.314 172.704 174.900 -1.471 0.000 1.297 178 G CA -0.047 44.148 45.100 -1.509 0.000 0.875 178 G HN 1.566 nan 8.290 nan 0.000 0.506 179 C N -1.066 117.717 119.300 -0.862 0.000 3.086 179 C HA 1.017 5.478 4.460 0.001 0.000 0.311 179 C C -0.108 174.989 174.990 0.178 0.000 1.260 179 C CA -0.167 58.724 59.018 -0.213 0.000 1.426 179 C CB 1.094 28.764 27.740 -0.117 0.000 1.826 179 C HN 2.306 nan 8.230 nan 0.000 0.474 180 S N 1.311 117.268 115.700 0.430 0.000 2.579 180 S HA 0.772 5.243 4.470 0.001 0.000 0.272 180 S C -1.695 173.078 174.600 0.288 0.000 1.141 180 S CA -0.355 58.137 58.200 0.487 0.000 0.843 180 S CB 1.911 65.577 63.200 0.776 0.000 1.122 180 S HN 1.225 nan 8.310 nan 0.000 0.468 181 N N 0.942 119.759 118.700 0.194 0.000 2.549 181 N HA 0.496 5.237 4.740 0.001 0.000 0.290 181 N C -2.038 173.468 175.510 -0.007 0.000 1.122 181 N CA -0.237 52.845 53.050 0.055 0.000 0.885 181 N CB 2.002 40.541 38.487 0.087 0.000 1.455 181 N HN 0.628 nan 8.380 nan 0.000 0.521 182 V N 2.133 121.903 119.914 -0.240 0.000 2.686 182 V HA 0.499 4.620 4.120 0.001 0.000 0.306 182 V C -0.110 175.940 176.094 -0.074 0.000 1.065 182 V CA -0.612 61.584 62.300 -0.174 0.000 0.894 182 V CB 1.927 33.553 31.823 -0.327 0.000 1.004 182 V HN 0.577 nan 8.190 nan 0.000 0.424 183 T N 4.056 118.724 114.554 0.189 0.000 2.771 183 T HA 0.650 5.001 4.350 0.001 0.000 0.281 183 T C -0.335 174.673 174.700 0.513 0.000 0.982 183 T CA -0.397 61.901 62.100 0.331 0.000 0.978 183 T CB 1.567 70.632 68.868 0.328 0.000 0.930 183 T HN 0.401 nan 8.240 nan 0.000 0.447 184 V N 4.495 124.694 119.914 0.476 0.000 2.555 184 V HA 0.821 4.942 4.120 0.001 0.000 0.302 184 V C -0.613 175.800 176.094 0.533 0.000 1.038 184 V CA -0.907 61.632 62.300 0.399 0.000 0.887 184 V CB 1.111 33.069 31.823 0.225 0.000 0.991 184 V HN 1.060 nan 8.190 nan 0.000 0.434 185 W N 0.000 121.453 121.300 0.255 0.000 2.388 185 W HA 0.000 4.661 4.660 0.001 0.000 0.303 185 W CA 0.000 57.522 57.345 0.295 0.000 1.226 185 W CB 0.000 29.580 29.460 0.200 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535