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 2bvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLFG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS 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 0.437 0.000 1.274 1 A CA 0.000 52.281 52.037 0.406 0.000 0.836 1 A CB 0.000 19.244 19.000 0.406 0.000 0.831 2 S N 1.786 117.683 115.700 0.328 0.000 2.488 2 S HA 0.483 4.954 4.470 0.002 0.000 0.278 2 S C 0.848 175.577 174.600 0.214 0.000 1.259 2 S CA 0.558 58.898 58.200 0.233 0.000 1.061 2 S CB 0.066 63.363 63.200 0.161 0.000 0.910 2 S HN 1.253 nan 8.310 nan 0.000 0.491 3 T N 0.598 115.157 114.554 0.008 0.000 2.898 3 T HA 0.319 4.670 4.350 0.002 0.000 0.301 3 T C 0.154 174.771 174.700 -0.138 0.000 1.049 3 T CA -0.562 61.327 62.100 -0.352 0.000 1.095 3 T CB 0.821 69.442 68.868 -0.411 0.000 0.976 3 T HN 0.632 nan 8.240 nan 0.000 0.539 4 D N -1.197 119.124 120.400 -0.131 0.000 2.556 4 D HA 0.139 4.780 4.640 0.002 0.000 0.237 4 D C -0.639 175.742 176.300 0.135 0.000 1.296 4 D CA -0.437 53.594 54.000 0.052 0.000 0.807 4 D CB -0.192 40.692 40.800 0.139 0.000 1.084 4 D HN 0.558 nan 8.370 nan 0.000 0.510 5 Y N 0.815 121.073 120.300 -0.070 0.000 2.442 5 Y HA 0.456 5.007 4.550 0.002 0.000 0.344 5 Y C -1.792 174.128 175.900 0.035 0.000 0.976 5 Y CA -1.554 56.540 58.100 -0.011 0.000 1.040 5 Y CB 1.758 40.210 38.460 -0.014 0.000 1.228 5 Y HN 0.140 nan 8.280 nan 0.000 0.451 6 W N 8.787 129.599 121.300 -0.813 0.000 2.411 6 W HA 0.442 5.103 4.660 0.002 0.000 0.317 6 W C -1.639 174.386 176.519 -0.823 0.000 1.030 6 W CA -0.846 56.129 57.345 -0.617 0.000 1.239 6 W CB 1.725 30.957 29.460 -0.379 0.000 1.304 6 W HN 0.652 nan 8.180 nan 0.000 0.437 7 Q N 5.293 124.481 119.800 -1.019 0.000 2.314 7 Q HA 0.220 4.561 4.340 0.002 0.000 0.259 7 Q C -1.448 173.861 176.000 -1.151 0.000 0.951 7 Q CA 0.114 55.370 55.803 -0.912 0.000 0.909 7 Q CB 0.940 29.377 28.738 -0.503 0.000 1.236 7 Q HN 0.596 nan 8.270 nan 0.000 0.444 8 N N 4.511 122.713 118.700 -0.830 0.000 2.685 8 N HA 0.265 5.006 4.740 0.002 0.000 0.252 8 N C -2.127 173.289 175.510 -0.157 0.000 1.261 8 N CA -0.382 52.307 53.050 -0.601 0.000 0.768 8 N CB 0.449 38.530 38.487 -0.676 0.000 1.304 8 N HN 0.612 nan 8.380 nan 0.000 0.536 9 W N 3.218 124.388 121.300 -0.218 0.000 2.702 9 W HA 0.558 5.219 4.660 0.002 0.000 0.331 9 W C -1.106 175.414 176.519 0.002 0.000 1.049 9 W CA -0.347 56.945 57.345 -0.088 0.000 1.230 9 W CB 1.873 31.303 29.460 -0.051 0.000 1.408 9 W HN 0.082 nan 8.180 nan 0.000 0.492 10 T N 3.593 117.557 114.554 -0.983 0.000 2.916 10 T HA 0.155 4.506 4.350 0.002 0.000 0.305 10 T C 0.134 174.048 174.700 -1.310 0.000 1.119 10 T CA -0.356 61.154 62.100 -0.983 0.000 1.008 10 T CB 1.120 69.742 68.868 -0.410 0.000 1.129 10 T HN 0.538 nan 8.240 nan 0.000 0.480 11 D N 1.638 121.426 120.400 -1.021 0.000 2.336 11 D HA 0.244 4.885 4.640 0.002 0.000 0.229 11 D C 1.535 177.681 176.300 -0.257 0.000 1.061 11 D CA 0.858 54.540 54.000 -0.530 0.000 0.875 11 D CB -0.357 40.335 40.800 -0.181 0.000 0.904 11 D HN 1.117 nan 8.370 nan 0.000 0.525 12 G N -1.063 107.575 108.800 -0.270 0.000 2.194 12 G HA2 -0.153 3.808 3.960 0.002 0.000 0.236 12 G HA3 -0.153 3.808 3.960 0.002 0.000 0.236 12 G C 0.615 175.454 174.900 -0.103 0.000 0.987 12 G CA -0.118 44.889 45.100 -0.154 0.000 0.635 12 G HN 0.789 nan 8.290 nan 0.000 0.520 13 G N 0.139 108.884 108.800 -0.092 0.000 2.390 13 G HA2 0.682 4.643 3.960 0.002 0.000 0.270 13 G HA3 0.682 4.643 3.960 0.002 0.000 0.270 13 G C 1.178 176.049 174.900 -0.049 0.000 1.211 13 G CA 1.356 46.424 45.100 -0.054 0.000 0.842 13 G HN 1.842 nan 8.290 nan 0.000 0.519 14 G N 1.009 109.786 108.800 -0.039 0.000 2.601 14 G HA2 -0.172 3.789 3.960 0.002 0.000 0.261 14 G HA3 -0.172 3.789 3.960 0.002 0.000 0.261 14 G C -0.173 174.698 174.900 -0.048 0.000 1.289 14 G CA 0.093 45.174 45.100 -0.031 0.000 0.920 14 G HN 0.885 nan 8.290 nan 0.000 0.571 15 I N 0.556 121.101 120.570 -0.041 0.000 2.378 15 I HA 0.544 4.715 4.170 0.002 0.000 0.291 15 I C 0.265 176.329 176.117 -0.088 0.000 0.992 15 I CA -0.771 60.496 61.300 -0.055 0.000 1.154 15 I CB 1.173 39.152 38.000 -0.035 0.000 1.315 15 I HN 0.416 nan 8.210 nan 0.000 0.448 16 V N 6.552 126.385 119.914 -0.135 0.000 2.398 16 V HA 0.286 4.407 4.120 0.002 0.000 0.282 16 V C 0.262 176.296 176.094 -0.101 0.000 1.014 16 V CA -0.742 61.424 62.300 -0.222 0.000 0.838 16 V CB 1.503 33.072 31.823 -0.424 0.000 1.018 16 V HN 0.750 nan 8.190 nan 0.000 0.432 17 N N 3.985 122.671 118.700 -0.025 0.000 2.645 17 N HA 0.462 5.203 4.740 0.002 0.000 0.233 17 N C -0.146 175.424 175.510 0.101 0.000 1.058 17 N CA -0.193 52.877 53.050 0.033 0.000 0.942 17 N CB 1.131 39.639 38.487 0.036 0.000 1.210 17 N HN 0.756 nan 8.380 nan 0.000 0.512 18 A N 3.310 126.210 122.820 0.132 0.000 2.274 18 A HA 0.471 4.792 4.320 0.002 0.000 0.309 18 A C -0.294 177.480 177.584 0.316 0.000 1.226 18 A CA -0.487 51.718 52.037 0.281 0.000 0.853 18 A CB 1.038 20.214 19.000 0.292 0.000 1.146 18 A HN 0.394 nan 8.150 nan 0.000 0.518 19 V N 3.553 123.654 119.914 0.311 0.000 2.409 19 V HA 0.225 4.346 4.120 0.002 0.000 0.291 19 V C 0.025 176.082 176.094 -0.063 0.000 1.020 19 V CA -0.890 61.479 62.300 0.116 0.000 0.848 19 V CB 1.540 33.414 31.823 0.086 0.000 0.990 19 V HN 0.895 nan 8.190 nan 0.000 0.430 20 N N 4.209 122.626 118.700 -0.471 0.000 2.508 20 N HA 0.251 4.991 4.740 0.002 0.000 0.253 20 N C 0.395 175.667 175.510 -0.396 0.000 1.145 20 N CA 0.219 52.718 53.050 -0.919 0.000 0.973 20 N CB 1.086 38.756 38.487 -1.362 0.000 1.305 20 N HN 0.819 nan 8.380 nan 0.000 0.506 21 G N 1.209 109.896 108.800 -0.188 0.000 2.553 21 G HA2 0.209 4.170 3.960 0.002 0.000 0.278 21 G HA3 0.209 4.170 3.960 0.002 0.000 0.278 21 G C -0.275 174.574 174.900 -0.084 0.000 1.349 21 G CA -0.475 44.573 45.100 -0.087 0.000 1.037 21 G HN 0.597 nan 8.290 nan 0.000 0.508 22 S N -0.954 114.719 115.700 -0.044 0.000 2.576 22 S HA 0.510 4.981 4.470 0.002 0.000 0.276 22 S C 1.288 175.882 174.600 -0.010 0.000 1.339 22 S CA 0.322 58.500 58.200 -0.036 0.000 1.039 22 S CB 0.720 63.905 63.200 -0.026 0.000 0.902 22 S HN 2.325 nan 8.310 nan 0.000 0.516 23 G N 2.230 111.025 108.800 -0.008 0.000 2.622 23 G HA2 -0.219 3.742 3.960 0.002 0.000 0.307 23 G HA3 -0.219 3.742 3.960 0.002 0.000 0.307 23 G C 0.691 175.620 174.900 0.048 0.000 1.226 23 G CA 0.231 45.343 45.100 0.021 0.000 0.997 23 G HN 1.880 nan 8.290 nan 0.000 0.551 24 G N 0.796 109.658 108.800 0.103 0.000 3.371 24 G HA2 0.365 4.326 3.960 0.002 0.000 0.248 24 G HA3 0.365 4.326 3.960 0.002 0.000 0.248 24 G C 0.446 175.482 174.900 0.226 0.000 1.161 24 G CA 0.808 46.006 45.100 0.163 0.000 0.796 24 G HN 0.773 nan 8.290 nan 0.000 0.539 25 N N 0.279 119.075 118.700 0.159 0.000 2.498 25 N HA 0.451 5.192 4.740 0.002 0.000 0.287 25 N C -1.181 174.458 175.510 0.215 0.000 1.097 25 N CA -0.371 52.769 53.050 0.150 0.000 0.973 25 N CB 1.380 39.912 38.487 0.075 0.000 1.153 25 N HN 0.225 nan 8.380 nan 0.000 0.472 26 Y N -0.562 119.821 120.300 0.139 0.000 2.609 26 Y HA 0.528 5.079 4.550 0.001 0.000 0.336 26 Y C -1.442 174.585 175.900 0.212 0.000 1.129 26 Y CA -1.071 57.130 58.100 0.169 0.000 1.040 26 Y CB 0.685 39.359 38.460 0.357 0.000 1.310 26 Y HN 0.451 nan 8.280 nan 0.000 0.460 27 S N 1.043 116.957 115.700 0.357 0.000 2.595 27 S HA 0.927 5.398 4.470 0.002 0.000 0.281 27 S C -1.846 172.999 174.600 0.408 0.000 1.117 27 S CA -0.743 57.617 58.200 0.265 0.000 0.873 27 S CB 1.814 65.106 63.200 0.154 0.000 1.108 27 S HN 1.069 nan 8.310 nan 0.000 0.477 28 V N 1.741 121.891 119.914 0.392 0.000 2.733 28 V HA 0.562 4.683 4.120 0.002 0.000 0.306 28 V C -1.384 174.953 176.094 0.406 0.000 1.084 28 V CA -0.843 61.705 62.300 0.413 0.000 0.905 28 V CB 2.053 34.179 31.823 0.506 0.000 1.010 28 V HN 0.967 nan 8.190 nan 0.000 0.424 29 N N 3.662 122.527 118.700 0.274 0.000 2.442 29 N HA 0.550 5.291 4.740 0.002 0.000 0.274 29 N C -1.227 174.390 175.510 0.179 0.000 1.002 29 N CA -0.318 52.824 53.050 0.152 0.000 0.910 29 N CB 2.501 41.014 38.487 0.043 0.000 1.244 29 N HN 0.875 nan 8.380 nan 0.000 0.492 30 W N 1.066 122.298 121.300 -0.113 0.000 2.864 30 W HA 0.733 5.393 4.660 0.001 0.000 0.343 30 W C -0.817 175.639 176.519 -0.106 0.000 1.109 30 W CA -1.001 56.225 57.345 -0.199 0.000 1.192 30 W CB 1.274 30.497 29.460 -0.394 0.000 1.426 30 W HN 0.259 nan 8.180 nan 0.000 0.529 31 S N 2.399 118.148 115.700 0.080 0.000 2.603 31 S HA 0.275 4.745 4.470 0.002 0.000 0.274 31 S C -0.545 174.083 174.600 0.046 0.000 1.168 31 S CA -0.676 57.522 58.200 -0.003 0.000 0.963 31 S CB 0.247 63.416 63.200 -0.052 0.000 1.078 31 S HN 0.716 nan 8.310 nan 0.000 0.477 32 N N 2.578 121.307 118.700 0.048 0.000 2.686 32 N HA -0.147 4.594 4.740 0.002 0.000 0.261 32 N C 0.231 175.763 175.510 0.037 0.000 1.001 32 N CA 1.582 54.650 53.050 0.030 0.000 0.764 32 N CB -1.365 37.119 38.487 -0.006 0.000 0.898 32 N HN 0.892 nan 8.380 nan 0.000 0.544 33 T N -3.637 110.978 114.554 0.102 0.000 2.849 33 T HA 0.671 5.022 4.350 0.002 0.000 0.276 33 T C 1.225 175.929 174.700 0.006 0.000 0.971 33 T CA -0.057 62.092 62.100 0.082 0.000 0.949 33 T CB 2.107 71.103 68.868 0.214 0.000 1.093 33 T HN 0.185 nan 8.240 nan 0.000 0.545 34 G N -0.271 108.538 108.800 0.015 0.000 3.434 34 G HA2 0.311 4.272 3.960 0.002 0.000 0.192 34 G HA3 0.311 4.272 3.960 0.002 0.000 0.192 34 G C -0.398 174.555 174.900 0.087 0.000 1.704 34 G CA -0.729 44.357 45.100 -0.023 0.000 0.936 34 G HN 0.927 nan 8.290 nan 0.000 0.623 35 N N -0.500 118.321 118.700 0.201 0.000 2.399 35 N HA 0.553 5.294 4.740 0.002 0.000 0.295 35 N C -1.517 174.086 175.510 0.157 0.000 1.048 35 N CA -0.547 52.677 53.050 0.290 0.000 0.886 35 N CB 1.469 40.238 38.487 0.470 0.000 1.185 35 N HN 0.336 nan 8.380 nan 0.000 0.487 36 F N 0.575 120.551 119.950 0.044 0.000 2.654 36 F HA 0.662 5.190 4.527 0.002 0.000 0.308 36 F C -1.967 173.860 175.800 0.044 0.000 1.108 36 F CA -0.840 57.141 58.000 -0.033 0.000 0.957 36 F CB 0.935 39.810 39.000 -0.208 0.000 1.309 36 F HN 0.006 nan 8.300 nan 0.000 0.446 37 V N 2.942 122.975 119.914 0.198 0.000 2.612 37 V HA 0.692 4.813 4.120 0.002 0.000 0.301 37 V C -1.115 174.944 176.094 -0.058 0.000 1.059 37 V CA -0.690 61.551 62.300 -0.100 0.000 0.886 37 V CB 1.488 33.137 31.823 -0.289 0.000 1.007 37 V HN 0.860 nan 8.190 nan 0.000 0.426 38 V N 3.095 122.937 119.914 -0.119 0.000 2.789 38 V HA 1.057 5.178 4.120 0.002 0.000 0.311 38 V C 0.395 176.194 176.094 -0.491 0.000 1.073 38 V CA 0.194 62.301 62.300 -0.321 0.000 0.921 38 V CB 1.846 33.595 31.823 -0.123 0.000 1.009 38 V HN 1.185 nan 8.190 nan 0.000 0.426 39 G N 3.301 111.597 108.800 -0.841 0.000 2.328 39 G HA2 0.482 4.443 3.960 0.002 0.000 0.295 39 G HA3 0.482 4.443 3.960 0.002 0.000 0.295 39 G C -2.005 172.558 174.900 -0.560 0.000 1.413 39 G CA -0.807 43.747 45.100 -0.910 0.000 0.817 39 G HN 0.522 nan 8.290 nan 0.000 0.546 40 K N -0.613 119.632 120.400 -0.258 0.000 2.318 40 K HA 0.802 5.123 4.320 0.002 0.000 0.249 40 K C 0.184 176.716 176.600 -0.112 0.000 0.942 40 K CA -0.157 56.113 56.287 -0.028 0.000 0.808 40 K CB 2.367 34.952 32.500 0.142 0.000 1.189 40 K HN 1.118 nan 8.250 nan 0.000 0.428 41 G N 1.026 109.681 108.800 -0.242 0.000 2.637 41 G HA2 0.245 4.206 3.960 0.002 0.000 0.112 41 G HA3 0.245 4.206 3.960 0.002 0.000 0.112 41 G C -1.779 172.687 174.900 -0.723 0.000 1.181 41 G CA -0.647 44.082 45.100 -0.618 0.000 1.150 41 G HN 0.458 nan 8.290 nan 0.000 0.561 42 W N 0.700 122.121 121.300 0.201 0.000 2.819 42 W HA 0.458 5.119 4.660 0.002 0.000 0.337 42 W C 0.793 177.358 176.519 0.075 0.000 1.077 42 W CA -0.249 57.192 57.345 0.159 0.000 1.226 42 W CB 1.741 31.261 29.460 0.100 0.000 1.419 42 W HN 0.516 nan 8.180 nan 0.000 0.502 43 T N 1.065 115.762 114.554 0.238 0.000 2.788 43 T HA -0.096 4.255 4.350 0.002 0.000 0.268 43 T C 0.726 175.457 174.700 0.051 0.000 1.044 43 T CA 1.465 63.577 62.100 0.020 0.000 1.139 43 T CB -0.046 68.908 68.868 0.143 0.000 0.867 43 T HN 0.207 nan 8.240 nan 0.000 0.454 44 T N 1.885 116.533 114.554 0.156 0.000 2.809 44 T HA 0.558 4.909 4.350 0.002 0.000 0.296 44 T C 0.472 175.260 174.700 0.147 0.000 1.015 44 T CA -0.745 61.438 62.100 0.137 0.000 0.954 44 T CB 1.456 70.384 68.868 0.099 0.000 0.950 44 T HN 0.285 nan 8.240 nan 0.000 0.450 45 G N 1.647 110.579 108.800 0.219 0.000 2.636 45 G HA2 0.471 4.432 3.960 0.002 0.000 0.246 45 G HA3 0.471 4.432 3.960 0.002 0.000 0.246 45 G C -0.389 174.365 174.900 -0.244 0.000 1.216 45 G CA -0.357 44.863 45.100 0.199 0.000 0.854 45 G HN 0.695 nan 8.290 nan 0.000 0.572 46 S N 0.218 115.611 115.700 -0.511 0.000 2.546 46 S HA 0.609 5.080 4.470 0.002 0.000 0.272 46 S C -1.986 172.117 174.600 -0.828 0.000 1.140 46 S CA -1.206 56.459 58.200 -0.892 0.000 0.920 46 S CB 2.523 65.441 63.200 -0.470 0.000 1.083 46 S HN 0.312 nan 8.310 nan 0.000 0.476 47 P HA 0.143 nan 4.420 nan 0.000 0.237 47 P C 0.399 177.332 177.300 -0.612 0.000 1.178 47 P CA 0.545 63.181 63.100 -0.773 0.000 0.766 47 P CB -0.151 31.024 31.700 -0.873 0.000 0.876 48 F N -0.524 119.286 119.950 -0.233 0.000 2.695 48 F HA 0.314 4.841 4.527 0.001 0.000 0.303 48 F C 1.461 177.173 175.800 -0.148 0.000 1.091 48 F CA -0.969 56.925 58.000 -0.177 0.000 1.300 48 F CB -0.472 38.420 39.000 -0.180 0.000 1.071 48 F HN -0.233 nan 8.300 nan 0.000 0.578 49 R N 0.585 121.064 120.500 -0.036 0.000 2.543 49 R HA 0.308 4.649 4.340 0.002 0.000 0.277 49 R C -0.543 175.720 176.300 -0.062 0.000 1.074 49 R CA 0.237 56.255 56.100 -0.137 0.000 1.076 49 R CB 0.537 30.633 30.300 -0.340 0.000 0.993 49 R HN -0.044 nan 8.270 nan 0.000 0.459 50 T N 5.660 120.150 114.554 -0.107 0.000 2.788 50 T HA 0.362 4.713 4.350 0.002 0.000 0.296 50 T C -0.361 174.283 174.700 -0.094 0.000 1.009 50 T CA -0.476 61.592 62.100 -0.054 0.000 0.949 50 T CB 0.536 69.386 68.868 -0.030 0.000 0.946 50 T HN 0.367 nan 8.240 nan 0.000 0.453 51 I N 4.319 124.865 120.570 -0.040 0.000 2.353 51 I HA 0.303 4.474 4.170 0.002 0.000 0.293 51 I C 0.494 176.589 176.117 -0.036 0.000 0.992 51 I CA -0.354 60.956 61.300 0.016 0.000 1.268 51 I CB 0.842 38.909 38.000 0.111 0.000 1.387 51 I HN 0.483 nan 8.210 nan 0.000 0.478 52 N N 6.257 124.820 118.700 -0.229 0.000 2.361 52 N HA 0.585 5.326 4.740 0.002 0.000 0.302 52 N C -1.285 173.783 175.510 -0.738 0.000 1.074 52 N CA -0.532 52.091 53.050 -0.711 0.000 0.850 52 N CB 2.542 40.097 38.487 -1.553 0.000 1.228 52 N HN 0.590 nan 8.380 nan 0.000 0.491 53 Y N -1.099 118.744 120.300 -0.761 0.000 2.656 53 Y HA 0.455 5.005 4.550 0.001 0.000 0.334 53 Y C -1.861 174.009 175.900 -0.050 0.000 1.179 53 Y CA -1.180 56.721 58.100 -0.333 0.000 1.050 53 Y CB 1.325 39.748 38.460 -0.061 0.000 1.308 53 Y HN 0.493 nan 8.280 nan 0.000 0.456 54 N N 1.291 120.164 118.700 0.287 0.000 2.558 54 N HA 0.652 5.393 4.740 0.002 0.000 0.285 54 N C -1.688 173.995 175.510 0.289 0.000 1.112 54 N CA -0.472 52.713 53.050 0.224 0.000 0.857 54 N CB 1.588 40.280 38.487 0.341 0.000 1.376 54 N HN 1.045 nan 8.380 nan 0.000 0.526 55 A N 2.606 125.597 122.820 0.286 0.000 2.666 55 A HA 0.384 4.705 4.320 0.002 0.000 0.312 55 A C 1.373 179.078 177.584 0.203 0.000 1.471 55 A CA -0.204 51.988 52.037 0.258 0.000 1.134 55 A CB -0.248 18.921 19.000 0.280 0.000 1.129 55 A HN 0.869 nan 8.150 nan 0.000 0.539 56 G N 1.240 110.138 108.800 0.162 0.000 2.432 56 G HA2 0.151 4.112 3.960 0.002 0.000 0.219 56 G HA3 0.151 4.112 3.960 0.002 0.000 0.219 56 G C 0.444 175.430 174.900 0.144 0.000 1.135 56 G CA 1.201 46.379 45.100 0.130 0.000 0.767 56 G HN 0.674 nan 8.290 nan 0.000 0.550 57 V N -0.314 119.709 119.914 0.183 0.000 2.569 57 V HA 0.472 4.593 4.120 0.002 0.000 0.301 57 V C -1.428 174.883 176.094 0.361 0.000 1.044 57 V CA -0.987 61.435 62.300 0.204 0.000 0.874 57 V CB 2.163 34.068 31.823 0.138 0.000 1.002 57 V HN 0.347 nan 8.190 nan 0.000 0.424 58 W N 6.047 127.409 121.300 0.104 0.000 2.533 58 W HA 0.695 5.356 4.660 0.001 0.000 0.291 58 W C -0.746 175.835 176.519 0.104 0.000 1.013 58 W CA -0.657 56.771 57.345 0.138 0.000 1.436 58 W CB 1.682 31.227 29.460 0.141 0.000 1.291 58 W HN 0.638 nan 8.180 nan 0.000 0.396 59 A N 7.421 130.012 122.820 -0.382 0.000 3.258 59 A HA 0.402 4.723 4.320 0.002 0.000 0.318 59 A C -2.764 174.493 177.584 -0.545 0.000 0.990 59 A CA -1.089 50.704 52.037 -0.406 0.000 0.885 59 A CB 0.421 19.291 19.000 -0.217 0.000 1.090 59 A HN 0.237 nan 8.150 nan 0.000 0.479 60 P HA 0.215 nan 4.420 nan 0.000 0.284 60 P C -0.545 176.605 177.300 -0.251 0.000 1.253 60 P CA -0.208 62.637 63.100 -0.426 0.000 0.800 60 P CB 0.822 32.340 31.700 -0.304 0.000 0.961 61 N N 1.273 119.843 118.700 -0.217 0.000 2.839 61 N HA 0.436 5.177 4.740 0.002 0.000 0.314 61 N C 0.367 175.867 175.510 -0.016 0.000 1.449 61 N CA -0.316 52.657 53.050 -0.127 0.000 1.050 61 N CB 0.318 38.697 38.487 -0.180 0.000 1.364 61 N HN 0.672 nan 8.380 nan 0.000 0.512 62 G N 0.543 109.382 108.800 0.065 0.000 2.347 62 G HA2 -0.142 3.819 3.960 0.002 0.000 0.224 62 G HA3 -0.142 3.819 3.960 0.002 0.000 0.224 62 G C -1.498 173.536 174.900 0.222 0.000 1.318 62 G CA -0.996 44.185 45.100 0.134 0.000 1.016 62 G HN 0.334 nan 8.290 nan 0.000 0.469 63 N N 0.697 119.537 118.700 0.234 0.000 2.405 63 N HA 0.499 5.240 4.740 0.002 0.000 0.260 63 N C 0.052 175.682 175.510 0.200 0.000 1.152 63 N CA 0.476 53.678 53.050 0.254 0.000 0.948 63 N CB 0.366 38.980 38.487 0.211 0.000 1.111 63 N HN 1.054 nan 8.380 nan 0.000 0.485 64 G N 2.450 111.396 108.800 0.244 0.000 2.742 64 G HA2 0.411 4.372 3.960 0.002 0.000 0.296 64 G HA3 0.411 4.372 3.960 0.002 0.000 0.296 64 G C -2.119 173.113 174.900 0.554 0.000 1.436 64 G CA -0.413 44.823 45.100 0.227 0.000 0.928 64 G HN 0.393 nan 8.290 nan 0.000 0.520 65 Y N 0.211 120.826 120.300 0.525 0.000 2.409 65 Y HA 0.635 5.186 4.550 0.002 0.000 0.343 65 Y C -0.287 175.751 175.900 0.229 0.000 0.973 65 Y CA -1.805 56.574 58.100 0.464 0.000 1.064 65 Y CB 2.308 40.965 38.460 0.328 0.000 1.207 65 Y HN 0.474 nan 8.280 nan 0.000 0.452 66 L N 3.217 124.448 121.223 0.013 0.000 2.272 66 L HA 0.712 5.053 4.340 0.002 0.000 0.284 66 L C -0.263 176.548 176.870 -0.099 0.000 1.045 66 L CA 0.252 54.840 54.840 -0.420 0.000 0.842 66 L CB 0.448 41.807 42.059 -1.166 0.000 1.224 66 L HN 0.753 nan 8.230 nan 0.000 0.430 67 T N 4.132 118.687 114.554 0.001 0.000 2.885 67 T HA 0.395 4.746 4.350 0.002 0.000 0.322 67 T C -1.330 173.415 174.700 0.075 0.000 1.387 67 T CA -0.649 61.516 62.100 0.109 0.000 1.041 67 T CB 0.877 69.948 68.868 0.339 0.000 1.287 67 T HN 0.523 nan 8.240 nan 0.000 0.491 68 L N 4.421 125.685 121.223 0.068 0.000 2.416 68 L HA 0.726 5.067 4.340 0.002 0.000 0.272 68 L C -1.091 175.821 176.870 0.069 0.000 1.161 68 L CA 0.206 55.074 54.840 0.046 0.000 0.845 68 L CB 0.064 42.116 42.059 -0.012 0.000 1.119 68 L HN 0.647 nan 8.230 nan 0.000 0.464 69 F N 4.416 124.230 119.950 -0.227 0.000 2.581 69 F HA 0.807 5.335 4.527 0.001 0.000 0.311 69 F C -0.130 175.287 175.800 -0.638 0.000 1.113 69 F CA 0.127 57.803 58.000 -0.540 0.000 0.935 69 F CB 1.853 40.607 39.000 -0.409 0.000 1.232 69 F HN 0.655 nan 8.300 nan 0.000 0.445 70 G N 2.813 110.415 108.800 -1.996 0.000 2.559 70 G HA2 0.494 4.455 3.960 0.002 0.000 0.291 70 G HA3 0.494 4.455 3.960 0.002 0.000 0.291 70 G C -2.650 171.050 174.900 -1.999 0.000 1.424 70 G CA -0.742 43.301 45.100 -1.762 0.000 0.786 70 G HN 0.666 nan 8.290 nan 0.000 0.485 71 W N -0.386 120.169 121.300 -1.242 0.000 3.031 71 W HA 0.690 5.351 4.660 0.002 0.000 0.337 71 W C 0.057 176.210 176.519 -0.610 0.000 1.187 71 W CA -0.403 56.377 57.345 -0.941 0.000 1.166 71 W CB 2.645 31.518 29.460 -0.979 0.000 1.437 71 W HN 0.758 nan 8.180 nan 0.000 0.551 72 T N -0.882 113.514 114.554 -0.263 0.000 2.903 72 T HA 0.769 5.120 4.350 0.002 0.000 0.299 72 T C -0.722 173.815 174.700 -0.272 0.000 1.093 72 T CA -1.163 60.701 62.100 -0.394 0.000 1.002 72 T CB 2.083 70.558 68.868 -0.654 0.000 1.127 72 T HN 0.456 nan 8.240 nan 0.000 0.488 73 R N 0.566 120.913 120.500 -0.255 0.000 2.828 73 R HA 0.700 5.041 4.340 0.002 0.000 0.264 73 R C -0.360 175.843 176.300 -0.162 0.000 1.022 73 R CA -0.975 55.008 56.100 -0.194 0.000 1.021 73 R CB 1.613 31.807 30.300 -0.177 0.000 1.163 73 R HN 0.909 nan 8.270 nan 0.000 0.494 74 S N 0.809 116.436 115.700 -0.122 0.000 3.527 74 S HA -0.086 4.385 4.470 0.002 0.000 0.409 74 S C -2.246 172.298 174.600 -0.093 0.000 0.900 74 S CA 0.108 58.255 58.200 -0.089 0.000 1.320 74 S CB -1.406 61.753 63.200 -0.068 0.000 0.915 74 S HN 0.507 nan 8.310 nan 0.000 0.575 75 P HA 0.541 nan 4.420 nan 0.000 0.284 75 P C -0.173 177.048 177.300 -0.133 0.000 1.287 75 P CA -1.030 62.013 63.100 -0.095 0.000 0.824 75 P CB 0.625 32.283 31.700 -0.070 0.000 1.180 76 L N 1.268 122.429 121.223 -0.103 0.000 2.456 76 L HA 0.277 4.617 4.340 0.002 0.000 0.277 76 L C -0.411 176.399 176.870 -0.100 0.000 1.124 76 L CA 0.508 55.291 54.840 -0.095 0.000 0.880 76 L CB -1.345 40.673 42.059 -0.068 0.000 1.192 76 L HN 0.186 nan 8.230 nan 0.000 0.463 77 I N 4.282 124.738 120.570 -0.190 0.000 2.569 77 I HA 0.336 4.507 4.170 0.002 0.000 0.290 77 I C -0.548 175.189 176.117 -0.632 0.000 1.088 77 I CA -0.640 60.415 61.300 -0.408 0.000 1.047 77 I CB 2.226 39.859 38.000 -0.613 0.000 1.237 77 I HN 0.490 nan 8.210 nan 0.000 0.421 78 E N 5.964 125.602 120.200 -0.938 0.000 2.156 78 E HA 0.415 4.766 4.350 0.002 0.000 0.279 78 E C -1.742 174.238 176.600 -1.033 0.000 0.965 78 E CA -0.570 54.906 56.400 -1.540 0.000 0.789 78 E CB 1.209 29.828 29.700 -1.802 0.000 1.098 78 E HN 0.462 nan 8.360 nan 0.000 0.397 79 Y N 2.205 121.885 120.300 -1.033 0.000 2.562 79 Y HA 0.665 5.216 4.550 0.002 0.000 0.343 79 Y C -1.643 173.882 175.900 -0.624 0.000 1.025 79 Y CA -1.172 56.557 58.100 -0.619 0.000 1.082 79 Y CB 0.947 39.302 38.460 -0.175 0.000 1.264 79 Y HN 0.333 nan 8.280 nan 0.000 0.478 80 Y N 0.202 120.453 120.300 -0.080 0.000 2.534 80 Y HA 0.629 5.180 4.550 0.002 0.000 0.345 80 Y C -1.232 174.842 175.900 0.290 0.000 1.031 80 Y CA -1.420 56.670 58.100 -0.016 0.000 1.022 80 Y CB 2.700 40.947 38.460 -0.355 0.000 1.292 80 Y HN 0.560 nan 8.280 nan 0.000 0.459 81 V N 3.807 123.954 119.914 0.388 0.000 2.327 81 V HA 0.285 4.406 4.120 0.002 0.000 0.272 81 V C -0.839 175.431 176.094 0.294 0.000 1.019 81 V CA -0.820 61.623 62.300 0.239 0.000 0.814 81 V CB 1.030 32.789 31.823 -0.105 0.000 1.040 81 V HN 0.550 nan 8.190 nan 0.000 0.440 82 V N 3.612 123.771 119.914 0.407 0.000 2.408 82 V HA 0.267 4.388 4.120 0.002 0.000 0.267 82 V C 0.770 177.135 176.094 0.453 0.000 1.047 82 V CA 0.080 62.607 62.300 0.378 0.000 0.937 82 V CB 1.303 33.305 31.823 0.300 0.000 0.999 82 V HN 0.742 nan 8.190 nan 0.000 0.472 83 D N 1.812 122.409 120.400 0.329 0.000 2.324 83 D HA 0.145 4.786 4.640 0.002 0.000 0.212 83 D C 0.867 177.265 176.300 0.163 0.000 0.984 83 D CA 0.823 54.993 54.000 0.284 0.000 0.885 83 D CB 0.892 41.845 40.800 0.256 0.000 0.996 83 D HN 0.559 nan 8.370 nan 0.000 0.505 84 S N -1.503 114.265 115.700 0.114 0.000 2.607 84 S HA 0.648 5.119 4.470 0.002 0.000 0.273 84 S C -1.946 172.881 174.600 0.378 0.000 1.148 84 S CA -0.904 57.268 58.200 -0.047 0.000 0.833 84 S CB 0.771 63.795 63.200 -0.294 0.000 1.130 84 S HN 0.184 nan 8.310 nan 0.000 0.470 85 W N 0.163 121.747 121.300 0.475 0.000 2.940 85 W HA 0.818 5.479 4.660 0.001 0.000 0.394 85 W C 0.172 177.067 176.519 0.627 0.000 1.155 85 W CA -0.399 57.329 57.345 0.638 0.000 1.165 85 W CB -0.024 29.693 29.460 0.427 0.000 1.492 85 W HN 0.802 nan 8.180 nan 0.000 0.593 86 G N -0.034 109.218 108.800 0.755 0.000 3.226 86 G HA2 0.304 4.265 3.960 0.002 0.000 0.190 86 G HA3 0.304 4.265 3.960 0.002 0.000 0.190 86 G C 0.790 175.959 174.900 0.447 0.000 1.988 86 G CA 0.627 45.981 45.100 0.424 0.000 0.859 86 G HN 0.845 nan 8.290 nan 0.000 0.631 87 T N -3.063 111.724 114.554 0.388 0.000 3.081 87 T HA 0.188 4.539 4.350 0.002 0.000 0.255 87 T C 0.100 175.054 174.700 0.423 0.000 1.113 87 T CA 0.404 62.708 62.100 0.340 0.000 1.082 87 T CB -0.099 68.909 68.868 0.234 0.000 0.939 87 T HN 0.249 nan 8.240 nan 0.000 0.506 88 Y N 1.730 122.235 120.300 0.342 0.000 2.338 88 Y HA 0.568 5.119 4.550 0.002 0.000 0.333 88 Y C -0.329 175.594 175.900 0.038 0.000 0.968 88 Y CA -2.127 56.086 58.100 0.187 0.000 1.123 88 Y CB 1.357 39.910 38.460 0.155 0.000 1.165 88 Y HN -0.042 nan 8.280 nan 0.000 0.452 89 R N 8.278 128.221 120.500 -0.928 0.000 2.216 89 R HA 0.384 4.725 4.340 0.002 0.000 0.332 89 R C -2.620 172.750 176.300 -1.549 0.000 1.056 89 R CA -1.889 53.318 56.100 -1.490 0.000 0.901 89 R CB 0.600 30.094 30.300 -1.343 0.000 1.039 89 R HN 0.461 nan 8.270 nan 0.000 0.456 90 P HA 0.052 nan 4.420 nan 0.000 0.271 90 P C -0.892 175.720 177.300 -1.146 0.000 1.216 90 P CA 0.043 62.428 63.100 -1.191 0.000 0.771 90 P CB 1.419 32.351 31.700 -1.279 0.000 0.864 91 T N -0.245 113.643 114.554 -1.109 0.000 2.812 91 T HA 0.837 5.188 4.350 0.002 0.000 0.294 91 T C -0.126 173.870 174.700 -1.173 0.000 1.159 91 T CA -0.387 60.845 62.100 -1.448 0.000 1.008 91 T CB 1.919 70.145 68.868 -1.070 0.000 1.289 91 T HN 0.535 nan 8.240 nan 0.000 0.514 92 G N -0.103 107.977 108.800 -1.200 0.000 2.635 92 G HA2 0.503 4.464 3.960 0.002 0.000 0.194 92 G HA3 0.503 4.464 3.960 0.002 0.000 0.194 92 G C -1.024 173.798 174.900 -0.130 0.000 1.198 92 G CA -0.465 44.352 45.100 -0.472 0.000 0.972 92 G HN 0.880 nan 8.290 nan 0.000 0.520 93 T N 1.430 116.015 114.554 0.052 0.000 2.738 93 T HA 0.316 4.667 4.350 0.002 0.000 0.293 93 T C -0.482 174.380 174.700 0.270 0.000 0.913 93 T CA 0.162 62.344 62.100 0.137 0.000 1.103 93 T CB 0.260 69.171 68.868 0.072 0.000 0.880 93 T HN 0.379 nan 8.240 nan 0.000 0.526 94 Y N 4.014 124.427 120.300 0.189 0.000 2.526 94 Y HA 0.112 4.663 4.550 0.002 0.000 0.330 94 Y C 1.161 177.006 175.900 -0.092 0.000 1.156 94 Y CA 0.248 58.381 58.100 0.056 0.000 1.419 94 Y CB 0.566 39.057 38.460 0.051 0.000 1.250 94 Y HN 0.441 nan 8.280 nan 0.000 0.540 95 K N 3.810 123.673 120.400 -0.895 0.000 2.403 95 K HA 0.421 4.742 4.320 0.002 0.000 0.199 95 K C 0.526 176.415 176.600 -1.184 0.000 1.199 95 K CA 0.767 56.549 56.287 -0.842 0.000 0.924 95 K CB 0.861 32.898 32.500 -0.771 0.000 1.137 95 K HN 0.923 nan 8.250 nan 0.000 0.510 96 G N 0.395 108.288 108.800 -1.512 0.000 2.360 96 G HA2 0.160 4.121 3.960 0.002 0.000 0.276 96 G HA3 0.160 4.121 3.960 0.002 0.000 0.276 96 G C -1.320 173.278 174.900 -0.503 0.000 1.256 96 G CA -0.111 44.465 45.100 -0.873 0.000 0.890 96 G HN 0.068 nan 8.290 nan 0.000 0.486 97 T N -3.039 111.457 114.554 -0.096 0.000 2.901 97 T HA 0.816 5.167 4.350 0.002 0.000 0.293 97 T C -1.350 173.387 174.700 0.062 0.000 1.084 97 T CA -0.438 61.677 62.100 0.024 0.000 1.008 97 T CB 1.859 70.791 68.868 0.106 0.000 1.170 97 T HN 1.965 nan 8.240 nan 0.000 0.509 98 V N 0.827 120.795 119.914 0.091 0.000 2.733 98 V HA 0.723 4.844 4.120 0.002 0.000 0.306 98 V C -1.830 174.314 176.094 0.084 0.000 1.084 98 V CA -0.868 61.448 62.300 0.026 0.000 0.905 98 V CB 2.122 33.878 31.823 -0.112 0.000 1.010 98 V HN 0.950 nan 8.190 nan 0.000 0.424 99 K N 3.445 123.866 120.400 0.034 0.000 2.211 99 K HA 0.801 5.122 4.320 0.002 0.000 0.275 99 K C -0.575 176.040 176.600 0.025 0.000 1.024 99 K CA 0.105 56.439 56.287 0.079 0.000 0.887 99 K CB 1.554 34.083 32.500 0.048 0.000 1.084 99 K HN 0.716 nan 8.250 nan 0.000 0.463 100 S N 2.306 118.082 115.700 0.127 0.000 2.535 100 S HA 0.231 4.702 4.470 0.002 0.000 0.272 100 S C -1.455 173.269 174.600 0.206 0.000 1.149 100 S CA -0.741 57.495 58.200 0.059 0.000 0.888 100 S CB 0.564 63.653 63.200 -0.185 0.000 1.110 100 S HN 0.798 nan 8.310 nan 0.000 0.463 101 D N 2.803 123.278 120.400 0.125 0.000 2.686 101 D HA -0.188 4.453 4.640 0.002 0.000 0.235 101 D C 0.962 177.347 176.300 0.140 0.000 1.160 101 D CA 1.587 55.667 54.000 0.134 0.000 0.645 101 D CB -1.476 39.429 40.800 0.174 0.000 1.039 101 D HN 1.490 nan 8.370 nan 0.000 0.423 102 G N -1.269 107.596 108.800 0.107 0.000 2.184 102 G HA2 -0.198 3.763 3.960 0.002 0.000 0.264 102 G HA3 -0.198 3.763 3.960 0.002 0.000 0.264 102 G C 0.550 175.500 174.900 0.083 0.000 0.975 102 G CA 0.669 45.819 45.100 0.082 0.000 0.642 102 G HN 0.974 nan 8.290 nan 0.000 0.536 103 G N -1.619 107.260 108.800 0.132 0.000 2.630 103 G HA2 0.692 4.653 3.960 0.002 0.000 0.296 103 G HA3 0.692 4.653 3.960 0.002 0.000 0.296 103 G C -0.746 174.206 174.900 0.086 0.000 1.285 103 G CA 0.304 45.430 45.100 0.044 0.000 0.958 103 G HN 0.581 nan 8.290 nan 0.000 0.479 104 T N 0.731 115.271 114.554 -0.024 0.000 2.779 104 T HA 0.528 4.879 4.350 0.002 0.000 0.280 104 T C -1.361 173.347 174.700 0.012 0.000 0.987 104 T CA 0.049 62.194 62.100 0.075 0.000 0.966 104 T CB 0.707 69.612 68.868 0.061 0.000 0.933 104 T HN 0.304 nan 8.240 nan 0.000 0.442 105 Y N 1.088 121.462 120.300 0.124 0.000 2.429 105 Y HA 0.406 4.957 4.550 0.001 0.000 0.342 105 Y C 0.444 176.394 175.900 0.082 0.000 1.004 105 Y CA -1.320 56.875 58.100 0.159 0.000 1.075 105 Y CB 1.151 39.773 38.460 0.270 0.000 1.214 105 Y HN 0.507 nan 8.280 nan 0.000 0.455 106 D N 2.821 123.323 120.400 0.170 0.000 2.255 106 D HA 0.357 4.998 4.640 0.002 0.000 0.249 106 D C -0.393 175.739 176.300 -0.280 0.000 1.078 106 D CA 0.016 53.959 54.000 -0.094 0.000 0.896 106 D CB 1.621 42.282 40.800 -0.231 0.000 1.194 106 D HN 0.396 nan 8.370 nan 0.000 0.429 107 I N 2.452 122.735 120.570 -0.477 0.000 2.336 107 I HA 0.243 4.414 4.170 0.002 0.000 0.292 107 I C -0.705 175.046 176.117 -0.610 0.000 0.991 107 I CA -0.569 60.513 61.300 -0.362 0.000 1.227 107 I CB 0.573 38.417 38.000 -0.259 0.000 1.366 107 I HN 0.184 nan 8.210 nan 0.000 0.466 108 Y N 2.693 122.960 120.300 -0.054 0.000 2.581 108 Y HA 0.605 5.156 4.550 0.001 0.000 0.345 108 Y C 0.244 176.154 175.900 0.017 0.000 1.036 108 Y CA -1.065 56.989 58.100 -0.077 0.000 1.042 108 Y CB 2.260 40.630 38.460 -0.150 0.000 1.289 108 Y HN 0.502 nan 8.280 nan 0.000 0.471 109 T N -1.500 113.173 114.554 0.199 0.000 2.876 109 T HA 0.836 5.187 4.350 0.002 0.000 0.289 109 T C -0.523 174.285 174.700 0.181 0.000 1.014 109 T CA -0.662 61.565 62.100 0.211 0.000 0.986 109 T CB 1.785 70.710 68.868 0.095 0.000 1.021 109 T HN 0.802 nan 8.240 nan 0.000 0.458 110 T N -0.976 113.718 114.554 0.233 0.000 2.812 110 T HA 0.780 5.131 4.350 0.002 0.000 0.294 110 T C -0.846 173.878 174.700 0.039 0.000 1.159 110 T CA -0.832 61.346 62.100 0.131 0.000 1.008 110 T CB 1.767 70.736 68.868 0.168 0.000 1.289 110 T HN 0.718 nan 8.240 nan 0.000 0.514 111 T N 1.473 115.983 114.554 -0.073 0.000 2.886 111 T HA 0.638 4.989 4.350 0.002 0.000 0.292 111 T C -0.798 173.584 174.700 -0.530 0.000 1.012 111 T CA -0.950 60.947 62.100 -0.337 0.000 0.982 111 T CB 1.412 70.030 68.868 -0.416 0.000 1.018 111 T HN 0.521 nan 8.240 nan 0.000 0.451 112 R N 1.927 121.935 120.500 -0.820 0.000 2.393 112 R HA 0.445 4.786 4.340 0.002 0.000 0.310 112 R C -1.365 174.417 176.300 -0.863 0.000 0.968 112 R CA -0.599 55.028 56.100 -0.790 0.000 0.867 112 R CB 1.402 31.059 30.300 -1.071 0.000 1.124 112 R HN 0.632 nan 8.270 nan 0.000 0.450 113 Y N 1.028 121.192 120.300 -0.227 0.000 2.335 113 Y HA 0.125 4.675 4.550 0.001 0.000 0.338 113 Y C 0.795 176.654 175.900 -0.068 0.000 0.977 113 Y CA -0.970 57.053 58.100 -0.128 0.000 1.114 113 Y CB 1.281 39.693 38.460 -0.079 0.000 1.182 113 Y HN 0.666 nan 8.280 nan 0.000 0.463 114 N N 1.265 120.022 118.700 0.095 0.000 2.705 114 N HA -0.205 4.536 4.740 0.002 0.000 0.255 114 N C -1.371 174.200 175.510 0.102 0.000 1.008 114 N CA 0.709 53.818 53.050 0.098 0.000 0.742 114 N CB -0.675 37.871 38.487 0.098 0.000 0.906 114 N HN 0.820 nan 8.380 nan 0.000 0.541 115 A N 0.250 123.137 122.820 0.112 0.000 2.354 115 A HA 0.822 5.143 4.320 0.002 0.000 0.321 115 A C -2.546 175.210 177.584 0.286 0.000 1.125 115 A CA -1.491 50.655 52.037 0.182 0.000 0.799 115 A CB 1.209 20.282 19.000 0.122 0.000 1.293 115 A HN 0.195 nan 8.150 nan 0.000 0.452 116 P HA 0.204 nan 4.420 nan 0.000 0.268 116 P C -0.098 177.266 177.300 0.106 0.000 1.204 116 P CA 0.220 63.417 63.100 0.161 0.000 0.768 116 P CB 0.980 32.788 31.700 0.181 0.000 0.842 117 S N 2.299 117.939 115.700 -0.101 0.000 2.759 117 S HA 0.389 4.860 4.470 0.002 0.000 0.310 117 S C 1.144 175.299 174.600 -0.742 0.000 1.123 117 S CA -0.806 57.105 58.200 -0.482 0.000 0.959 117 S CB 0.588 63.473 63.200 -0.525 0.000 1.172 117 S HN 0.390 nan 8.310 nan 0.000 0.539 118 I N 0.249 119.957 120.570 -1.438 0.000 2.335 118 I HA -0.162 4.009 4.170 0.002 0.000 0.251 118 I C 0.719 176.464 176.117 -0.619 0.000 1.129 118 I CA 1.715 62.312 61.300 -1.172 0.000 1.402 118 I CB -0.201 36.739 38.000 -1.767 0.000 1.069 118 I HN 0.603 nan 8.210 nan 0.000 0.424 119 D N 1.570 121.645 120.400 -0.541 0.000 2.349 119 D HA 0.176 4.816 4.640 0.002 0.000 0.224 119 D C 1.003 177.183 176.300 -0.199 0.000 1.029 119 D CA 1.031 54.845 54.000 -0.310 0.000 0.879 119 D CB -0.030 40.610 40.800 -0.266 0.000 0.906 119 D HN 0.600 nan 8.370 nan 0.000 0.528 120 G N 1.001 109.680 108.800 -0.201 0.000 2.760 120 G HA2 -0.179 3.781 3.960 0.002 0.000 0.246 120 G HA3 -0.179 3.781 3.960 0.002 0.000 0.246 120 G C -0.401 174.466 174.900 -0.056 0.000 1.359 120 G CA -0.473 44.575 45.100 -0.086 0.000 0.861 120 G HN 0.203 nan 8.290 nan 0.000 0.541 121 D N -1.325 119.077 120.400 0.004 0.000 4.111 121 D HA -0.152 4.489 4.640 0.002 0.000 0.290 121 D C 0.757 177.081 176.300 0.039 0.000 2.255 121 D CA 1.419 55.433 54.000 0.022 0.000 1.109 121 D CB -0.266 40.536 40.800 0.003 0.000 1.034 121 D HN 0.859 nan 8.370 nan 0.000 1.222 122 R N -0.741 119.792 120.500 0.055 0.000 2.803 122 R HA 0.808 5.149 4.340 0.002 0.000 0.276 122 R C -0.072 176.282 176.300 0.090 0.000 0.978 122 R CA -0.575 55.580 56.100 0.091 0.000 0.939 122 R CB 2.446 32.805 30.300 0.098 0.000 1.179 122 R HN 0.470 nan 8.270 nan 0.000 0.472 123 T N -0.530 114.111 114.554 0.144 0.000 2.693 123 T HA 0.307 4.658 4.350 0.002 0.000 0.304 123 T C -1.360 173.430 174.700 0.150 0.000 1.471 123 T CA -0.444 61.738 62.100 0.137 0.000 0.993 123 T CB 1.814 70.754 68.868 0.121 0.000 1.554 123 T HN 0.443 nan 8.240 nan 0.000 0.496 124 T N 2.650 117.256 114.554 0.086 0.000 2.771 124 T HA 0.737 5.088 4.350 0.002 0.000 0.281 124 T C -1.068 173.622 174.700 -0.016 0.000 0.982 124 T CA -0.313 61.734 62.100 -0.088 0.000 0.978 124 T CB -0.198 68.626 68.868 -0.073 0.000 0.930 124 T HN 0.453 nan 8.240 nan 0.000 0.447 125 F N -0.543 119.309 119.950 -0.164 0.000 2.645 125 F HA 0.753 5.281 4.527 0.002 0.000 0.310 125 F C -0.307 175.371 175.800 -0.203 0.000 1.102 125 F CA -1.237 56.679 58.000 -0.140 0.000 0.952 125 F CB 0.649 39.627 39.000 -0.037 0.000 1.326 125 F HN 0.250 nan 8.300 nan 0.000 0.456 126 T N 1.299 115.862 114.554 0.015 0.000 2.922 126 T HA 0.466 4.817 4.350 0.002 0.000 0.285 126 T C -0.815 173.819 174.700 -0.110 0.000 1.005 126 T CA -0.586 61.460 62.100 -0.090 0.000 1.061 126 T CB 1.203 70.016 68.868 -0.092 0.000 1.007 126 T HN 0.606 nan 8.240 nan 0.000 0.502 127 Q N 1.095 120.844 119.800 -0.086 0.000 2.340 127 Q HA 0.420 4.761 4.340 0.002 0.000 0.268 127 Q C -1.465 174.513 176.000 -0.036 0.000 1.031 127 Q CA -0.904 54.799 55.803 -0.166 0.000 0.804 127 Q CB 1.810 30.530 28.738 -0.031 0.000 1.286 127 Q HN 0.535 nan 8.270 nan 0.000 0.448 128 Y N 0.885 120.939 120.300 -0.411 0.000 2.330 128 Y HA 0.440 4.991 4.550 0.002 0.000 0.336 128 Y C -0.787 174.791 175.900 -0.536 0.000 1.036 128 Y CA -1.538 56.221 58.100 -0.569 0.000 1.125 128 Y CB 0.825 38.664 38.460 -1.034 0.000 1.194 128 Y HN 0.552 nan 8.280 nan 0.000 0.469 129 W N 0.311 121.506 121.300 -0.175 0.000 2.915 129 W HA 0.639 5.300 4.660 0.002 0.000 0.337 129 W C -0.611 176.033 176.519 0.208 0.000 1.102 129 W CA -0.700 56.695 57.345 0.084 0.000 1.224 129 W CB 1.938 31.459 29.460 0.103 0.000 1.416 129 W HN 0.185 nan 8.180 nan 0.000 0.503 130 S N 1.755 117.867 115.700 0.688 0.000 2.640 130 S HA 0.632 5.103 4.470 0.002 0.000 0.320 130 S C -1.153 173.813 174.600 0.609 0.000 1.097 130 S CA -0.583 57.997 58.200 0.634 0.000 1.092 130 S CB 0.718 64.273 63.200 0.592 0.000 0.988 130 S HN 0.212 nan 8.310 nan 0.000 0.470 131 V N 4.655 124.889 119.914 0.533 0.000 2.409 131 V HA 0.449 4.569 4.120 0.002 0.000 0.291 131 V C 0.484 176.785 176.094 0.344 0.000 1.020 131 V CA -0.970 61.579 62.300 0.415 0.000 0.848 131 V CB 1.402 33.337 31.823 0.186 0.000 0.990 131 V HN 0.738 nan 8.190 nan 0.000 0.430 132 R N 2.491 123.156 120.500 0.274 0.000 2.640 132 R HA 0.027 4.368 4.340 0.002 0.000 0.270 132 R C 1.313 177.696 176.300 0.139 0.000 1.024 132 R CA 0.347 56.379 56.100 -0.112 0.000 1.085 132 R CB 0.465 30.682 30.300 -0.138 0.000 0.963 132 R HN 0.748 nan 8.270 nan 0.000 0.426 133 Q N 0.613 120.443 119.800 0.051 0.000 2.167 133 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 133 Q C 0.166 176.310 176.000 0.240 0.000 0.970 133 Q CA 1.354 57.229 55.803 0.121 0.000 0.855 133 Q CB 0.228 29.007 28.738 0.067 0.000 0.911 133 Q HN 0.652 nan 8.270 nan 0.000 0.438 134 S N -0.563 115.269 115.700 0.219 0.000 2.548 134 S HA 0.441 4.912 4.470 0.002 0.000 0.286 134 S C -0.945 173.688 174.600 0.055 0.000 1.098 134 S CA -1.147 57.175 58.200 0.202 0.000 0.930 134 S CB 2.182 65.433 63.200 0.084 0.000 1.070 134 S HN -0.036 nan 8.310 nan 0.000 0.480 135 K N 1.253 121.512 120.400 -0.236 0.000 2.484 135 K HA 0.070 4.391 4.320 0.002 0.000 0.280 135 K C 0.339 176.840 176.600 -0.165 0.000 1.013 135 K CA 0.072 56.081 56.287 -0.463 0.000 1.029 135 K CB 0.388 32.532 32.500 -0.593 0.000 0.902 135 K HN 0.492 nan 8.250 nan 0.000 0.481 136 R N 4.086 124.527 120.500 -0.099 0.000 2.389 136 R HA 0.125 4.466 4.340 0.002 0.000 0.295 136 R C -2.231 174.066 176.300 -0.005 0.000 1.075 136 R CA -1.580 54.510 56.100 -0.016 0.000 1.005 136 R CB 0.430 30.764 30.300 0.056 0.000 0.987 136 R HN 0.322 nan 8.270 nan 0.000 0.452 137 P HA 0.004 nan 4.420 nan 0.000 0.267 137 P C -0.737 176.593 177.300 0.049 0.000 1.200 137 P CA 0.035 63.153 63.100 0.030 0.000 0.772 137 P CB 0.855 32.570 31.700 0.026 0.000 0.855 138 T N -2.069 112.536 114.554 0.085 0.000 2.937 138 T HA 0.599 4.950 4.350 0.002 0.000 0.283 138 T C 0.928 175.686 174.700 0.098 0.000 1.012 138 T CA -0.081 62.085 62.100 0.110 0.000 0.997 138 T CB 1.411 70.393 68.868 0.190 0.000 1.136 138 T HN 0.697 nan 8.240 nan 0.000 0.551 139 G N 0.102 108.964 108.800 0.104 0.000 2.194 139 G HA2 -0.176 3.785 3.960 0.002 0.000 0.236 139 G HA3 -0.176 3.785 3.960 0.002 0.000 0.236 139 G C 0.168 175.107 174.900 0.065 0.000 0.987 139 G CA 0.152 45.306 45.100 0.090 0.000 0.635 139 G HN 1.014 nan 8.290 nan 0.000 0.520 140 S N 0.142 115.864 115.700 0.038 0.000 2.648 140 S HA 0.635 5.106 4.470 0.002 0.000 0.305 140 S C -0.193 174.404 174.600 -0.005 0.000 1.094 140 S CA -0.763 57.452 58.200 0.025 0.000 0.983 140 S CB 1.136 64.341 63.200 0.010 0.000 1.101 140 S HN 0.305 nan 8.310 nan 0.000 0.514 141 N N 2.124 120.851 118.700 0.045 0.000 2.416 141 N HA 0.410 5.151 4.740 0.002 0.000 0.265 141 N C -0.460 174.982 175.510 -0.114 0.000 1.195 141 N CA 0.048 53.140 53.050 0.070 0.000 0.943 141 N CB 0.666 39.289 38.487 0.227 0.000 1.115 141 N HN 0.660 nan 8.380 nan 0.000 0.481 142 A N 2.000 124.586 122.820 -0.391 0.000 2.337 142 A HA 0.785 5.106 4.320 0.002 0.000 0.331 142 A C -0.044 177.316 177.584 -0.374 0.000 1.137 142 A CA -0.498 51.270 52.037 -0.449 0.000 0.807 142 A CB 1.043 19.563 19.000 -0.800 0.000 1.250 142 A HN 0.441 nan 8.150 nan 0.000 0.468 143 T N 1.405 115.880 114.554 -0.131 0.000 2.876 143 T HA 0.578 4.929 4.350 0.002 0.000 0.289 143 T C -0.678 174.080 174.700 0.097 0.000 1.014 143 T CA -0.048 62.030 62.100 -0.036 0.000 0.986 143 T CB 0.925 69.781 68.868 -0.019 0.000 1.021 143 T HN 0.434 nan 8.240 nan 0.000 0.458 144 I N 2.687 123.331 120.570 0.123 0.000 2.437 144 I HA 0.218 4.389 4.170 0.002 0.000 0.279 144 I C 0.112 176.307 176.117 0.130 0.000 1.028 144 I CA -0.611 60.786 61.300 0.163 0.000 1.142 144 I CB 1.471 39.569 38.000 0.162 0.000 1.266 144 I HN 0.568 nan 8.210 nan 0.000 0.461 145 T N 6.454 121.085 114.554 0.128 0.000 3.185 145 T HA 0.049 4.400 4.350 0.002 0.000 0.287 145 T C 1.004 175.788 174.700 0.141 0.000 1.051 145 T CA -0.178 61.974 62.100 0.088 0.000 1.051 145 T CB -0.187 68.696 68.868 0.026 0.000 1.034 145 T HN 0.377 nan 8.240 nan 0.000 0.685 146 F N 3.464 123.390 119.950 -0.041 0.000 2.154 146 F HA -0.190 4.338 4.527 0.002 0.000 0.301 146 F C 2.613 178.311 175.800 -0.171 0.000 1.087 146 F CA 1.868 59.807 58.000 -0.100 0.000 1.274 146 F CB -0.860 38.047 39.000 -0.154 0.000 1.009 146 F HN 0.583 nan 8.300 nan 0.000 0.485 147 T N -2.349 112.088 114.554 -0.196 0.000 2.759 147 T HA -0.268 4.083 4.350 0.002 0.000 0.269 147 T C 1.823 176.311 174.700 -0.353 0.000 1.042 147 T CA 1.921 63.847 62.100 -0.290 0.000 1.140 147 T CB -1.144 67.674 68.868 -0.082 0.000 0.864 147 T HN 0.481 nan 8.240 nan 0.000 0.455 148 N N 0.534 119.050 118.700 -0.307 0.000 2.166 148 N HA -0.131 4.610 4.740 0.002 0.000 0.186 148 N C 2.073 177.227 175.510 -0.593 0.000 1.019 148 N CA 1.318 54.137 53.050 -0.386 0.000 0.856 148 N CB -0.217 38.044 38.487 -0.375 0.000 0.993 148 N HN 0.535 nan 8.380 nan 0.000 0.426 149 H N 0.169 118.846 119.070 -0.656 0.000 2.333 149 H HA -0.004 4.553 4.556 0.002 0.000 0.302 149 H C 2.323 176.777 175.328 -1.456 0.000 1.075 149 H CA 0.950 56.358 56.048 -1.067 0.000 1.348 149 H CB -0.240 28.843 29.762 -1.132 0.000 1.393 149 H HN 0.053 nan 8.280 nan 0.000 0.509 150 V N 2.095 121.290 119.914 -1.198 0.000 2.332 150 V HA -0.260 3.861 4.120 0.002 0.000 0.248 150 V C 2.116 177.951 176.094 -0.432 0.000 1.055 150 V CA 1.776 63.562 62.300 -0.857 0.000 1.038 150 V CB -0.377 30.969 31.823 -0.795 0.000 0.651 150 V HN 0.440 nan 8.190 nan 0.000 0.450 151 N N 0.424 118.889 118.700 -0.391 0.000 2.142 151 N HA -0.080 4.661 4.740 0.002 0.000 0.186 151 N C 1.905 177.301 175.510 -0.189 0.000 1.023 151 N CA 1.643 54.553 53.050 -0.232 0.000 0.852 151 N CB -0.567 37.798 38.487 -0.202 0.000 0.998 151 N HN 0.482 nan 8.380 nan 0.000 0.424 152 A N 0.734 123.409 122.820 -0.243 0.000 1.902 152 A HA -0.133 4.188 4.320 0.002 0.000 0.217 152 A C 1.870 179.516 177.584 0.103 0.000 1.181 152 A CA 1.090 53.063 52.037 -0.106 0.000 0.623 152 A CB -0.896 18.024 19.000 -0.132 0.000 0.818 152 A HN 0.319 nan 8.150 nan 0.000 0.443 153 W N 0.115 121.359 121.300 -0.094 0.000 2.358 153 W HA -0.065 4.595 4.660 0.001 0.000 0.303 153 W C 2.188 178.618 176.519 -0.149 0.000 1.208 153 W CA 1.169 58.436 57.345 -0.131 0.000 1.274 153 W CB -0.957 28.369 29.460 -0.224 0.000 1.138 153 W HN 0.324 nan 8.180 nan 0.000 0.515 154 K N 0.612 121.057 120.400 0.075 0.000 2.063 154 K HA -0.175 4.146 4.320 0.002 0.000 0.208 154 K C 2.264 178.830 176.600 -0.058 0.000 1.048 154 K CA 2.208 58.493 56.287 -0.004 0.000 0.928 154 K CB -0.471 32.008 32.500 -0.035 0.000 0.713 154 K HN 0.069 nan 8.250 nan 0.000 0.442 155 S N -0.333 115.296 115.700 -0.118 0.000 2.469 155 S HA -0.158 4.313 4.470 0.002 0.000 0.238 155 S C 1.093 175.475 174.600 -0.363 0.000 0.998 155 S CA 1.104 59.157 58.200 -0.245 0.000 0.957 155 S CB -0.371 62.634 63.200 -0.324 0.000 0.764 155 S HN 0.410 nan 8.310 nan 0.000 0.514 156 H N 0.216 119.249 119.070 -0.061 0.000 2.505 156 H HA 0.457 5.013 4.556 0.001 0.000 0.286 156 H C 1.445 176.713 175.328 -0.099 0.000 1.072 156 H CA 0.069 56.065 56.048 -0.087 0.000 1.141 156 H CB 0.382 30.074 29.762 -0.117 0.000 1.550 156 H HN 0.498 nan 8.280 nan 0.000 0.547 157 G N 1.041 109.832 108.800 -0.016 0.000 2.143 157 G HA2 -0.333 3.628 3.960 0.002 0.000 0.248 157 G HA3 -0.333 3.628 3.960 0.002 0.000 0.248 157 G C 0.254 175.117 174.900 -0.062 0.000 0.991 157 G CA 0.066 45.151 45.100 -0.025 0.000 0.689 157 G HN 0.322 nan 8.290 nan 0.000 0.522 158 M N 1.413 120.928 119.600 -0.141 0.000 2.589 158 M HA 0.294 4.775 4.480 0.002 0.000 0.340 158 M C 0.003 176.222 176.300 -0.135 0.000 1.308 158 M CA -0.172 54.876 55.300 -0.420 0.000 1.332 158 M CB 0.194 32.227 32.600 -0.945 0.000 1.219 158 M HN 0.259 nan 8.290 nan 0.000 0.467 159 N N 2.145 120.900 118.700 0.092 0.000 2.456 159 N HA 0.544 5.285 4.740 0.002 0.000 0.288 159 N C -0.884 174.774 175.510 0.246 0.000 1.059 159 N CA -0.565 52.576 53.050 0.152 0.000 0.946 159 N CB 1.531 40.064 38.487 0.077 0.000 1.150 159 N HN 0.449 nan 8.380 nan 0.000 0.479 160 L N 0.733 122.054 121.223 0.163 0.000 2.468 160 L HA 0.433 4.774 4.340 0.002 0.000 0.254 160 L C 1.495 178.282 176.870 -0.139 0.000 1.171 160 L CA -0.640 54.185 54.840 -0.025 0.000 0.809 160 L CB 0.445 42.413 42.059 -0.153 0.000 1.155 160 L HN 0.571 nan 8.230 nan 0.000 0.473 161 G N -0.581 108.044 108.800 -0.292 0.000 2.634 161 G HA2 0.205 4.166 3.960 0.002 0.000 0.255 161 G HA3 0.205 4.166 3.960 0.002 0.000 0.255 161 G C 0.808 175.567 174.900 -0.236 0.000 1.205 161 G CA 0.144 45.097 45.100 -0.246 0.000 0.884 161 G HN 0.754 nan 8.290 nan 0.000 0.549 162 S N -0.930 114.703 115.700 -0.112 0.000 2.478 162 S HA 0.008 4.479 4.470 0.002 0.000 0.222 162 S C 0.906 175.532 174.600 0.042 0.000 1.008 162 S CA 0.178 58.381 58.200 0.004 0.000 0.928 162 S CB 0.006 63.218 63.200 0.021 0.000 0.781 162 S HN 0.475 nan 8.310 nan 0.000 0.518 163 N N 0.788 119.448 118.700 -0.067 0.000 2.457 163 N HA 0.308 5.049 4.740 0.002 0.000 0.250 163 N C -1.933 173.524 175.510 -0.089 0.000 0.982 163 N CA -0.614 52.427 53.050 -0.015 0.000 0.941 163 N CB 0.352 38.809 38.487 -0.050 0.000 1.120 163 N HN 0.311 nan 8.380 nan 0.000 0.505 164 W N 3.327 124.600 121.300 -0.046 0.000 2.338 164 W HA 0.613 5.274 4.660 0.001 0.000 0.307 164 W C 0.623 177.095 176.519 -0.078 0.000 1.167 164 W CA -0.380 56.938 57.345 -0.044 0.000 1.208 164 W CB 0.841 30.285 29.460 -0.025 0.000 1.228 164 W HN 0.542 nan 8.180 nan 0.000 0.499 165 A N 3.599 126.430 122.820 0.018 0.000 2.951 165 A HA 0.649 4.970 4.320 0.002 0.000 0.239 165 A C -0.841 176.688 177.584 -0.093 0.000 1.623 165 A CA -0.529 51.434 52.037 -0.123 0.000 0.868 165 A CB -0.401 18.383 19.000 -0.359 0.000 1.712 165 A HN 0.605 nan 8.150 nan 0.000 0.558 166 Y N -1.133 119.055 120.300 -0.187 0.000 2.385 166 Y HA 0.506 5.057 4.550 0.002 0.000 0.346 166 Y C 0.125 175.976 175.900 -0.081 0.000 1.270 166 Y CA -0.291 57.646 58.100 -0.272 0.000 1.472 166 Y CB 0.355 38.343 38.460 -0.786 0.000 1.354 166 Y HN 0.656 nan 8.280 nan 0.000 0.611 167 Q N 2.619 122.596 119.800 0.294 0.000 2.269 167 Q HA 0.631 4.972 4.340 0.002 0.000 0.263 167 Q C -2.000 174.225 176.000 0.374 0.000 0.983 167 Q CA -0.858 55.111 55.803 0.277 0.000 0.777 167 Q CB 1.917 30.835 28.738 0.300 0.000 1.273 167 Q HN 0.941 nan 8.270 nan 0.000 0.440 168 V N 0.877 120.964 119.914 0.288 0.000 3.114 168 V HA 0.676 4.797 4.120 0.002 0.000 0.308 168 V C -1.070 175.125 176.094 0.168 0.000 1.168 168 V CA -1.206 61.230 62.300 0.228 0.000 1.015 168 V CB 2.081 34.009 31.823 0.174 0.000 1.050 168 V HN 0.874 nan 8.190 nan 0.000 0.433 169 M N 3.642 123.321 119.600 0.132 0.000 2.135 169 M HA 0.815 5.296 4.480 0.002 0.000 0.345 169 M C -0.090 176.278 176.300 0.114 0.000 1.340 169 M CA 0.028 55.376 55.300 0.080 0.000 1.162 169 M CB -0.396 32.242 32.600 0.063 0.000 1.570 169 M HN 1.316 nan 8.290 nan 0.000 0.454 170 A N 3.031 125.892 122.820 0.070 0.000 2.387 170 A HA 0.907 5.228 4.320 0.002 0.000 0.298 170 A C -0.664 176.984 177.584 0.106 0.000 1.165 170 A CA -0.708 51.363 52.037 0.056 0.000 0.814 170 A CB 1.188 20.127 19.000 -0.102 0.000 1.357 170 A HN 0.594 nan 8.150 nan 0.000 0.443 171 T N 1.357 115.994 114.554 0.139 0.000 2.788 171 T HA 0.481 4.832 4.350 0.002 0.000 0.296 171 T C -0.578 174.043 174.700 -0.132 0.000 1.009 171 T CA -0.142 62.061 62.100 0.171 0.000 0.949 171 T CB 0.636 69.743 68.868 0.400 0.000 0.946 171 T HN 0.649 nan 8.240 nan 0.000 0.453 172 E N 2.427 122.498 120.200 -0.217 0.000 2.183 172 E HA 0.670 5.021 4.350 0.002 0.000 0.271 172 E C -0.396 175.705 176.600 -0.831 0.000 0.919 172 E CA -0.808 55.245 56.400 -0.580 0.000 0.781 172 E CB 1.196 30.751 29.700 -0.242 0.000 1.140 172 E HN 0.718 nan 8.360 nan 0.000 0.402 173 G N 2.403 110.299 108.800 -1.506 0.000 2.574 173 G HA2 0.454 4.415 3.960 0.002 0.000 0.299 173 G HA3 0.454 4.415 3.960 0.002 0.000 0.299 173 G C -2.138 172.527 174.900 -0.391 0.000 1.298 173 G CA -0.543 43.998 45.100 -0.931 0.000 0.952 173 G HN 0.438 nan 8.290 nan 0.000 0.477 174 Y N 0.662 120.845 120.300 -0.194 0.000 2.332 174 Y HA 0.323 4.874 4.550 0.002 0.000 0.325 174 Y C 0.452 176.383 175.900 0.052 0.000 1.054 174 Y CA -0.685 57.380 58.100 -0.059 0.000 1.119 174 Y CB 1.267 39.674 38.460 -0.088 0.000 1.168 174 Y HN 0.779 nan 8.280 nan 0.000 0.439 175 Q N 3.237 122.760 119.800 -0.462 0.000 2.431 175 Q HA -0.206 4.135 4.340 0.002 0.000 0.344 175 Q C -0.432 175.539 176.000 -0.048 0.000 1.384 175 Q CA 1.382 56.990 55.803 -0.325 0.000 0.984 175 Q CB -1.382 27.011 28.738 -0.575 0.000 1.204 175 Q HN 0.716 nan 8.270 nan 0.000 0.392 176 S N -2.233 113.560 115.700 0.155 0.000 2.790 176 S HA 0.826 5.297 4.470 0.002 0.000 0.292 176 S C -0.643 174.165 174.600 0.346 0.000 1.197 176 S CA -0.620 57.731 58.200 0.253 0.000 0.851 176 S CB 2.650 66.066 63.200 0.359 0.000 1.217 176 S HN 0.127 nan 8.310 nan 0.000 0.526 177 S N -1.292 114.457 115.700 0.083 0.000 2.627 177 S HA 1.024 5.495 4.470 0.002 0.000 0.283 177 S C -0.080 173.909 174.600 -1.018 0.000 1.127 177 S CA -0.154 57.787 58.200 -0.433 0.000 0.863 177 S CB 1.424 64.465 63.200 -0.264 0.000 1.121 177 S HN 1.793 nan 8.310 nan 0.000 0.479 178 G N 0.457 108.283 108.800 -1.623 0.000 2.343 178 G HA2 0.471 4.432 3.960 0.002 0.000 0.289 178 G HA3 0.471 4.432 3.960 0.002 0.000 0.289 178 G C -1.710 172.289 174.900 -1.501 0.000 1.295 178 G CA -0.530 43.632 45.100 -1.563 0.000 0.869 178 G HN 0.762 nan 8.290 nan 0.000 0.522 179 S N -1.050 114.118 115.700 -0.887 0.000 2.564 179 S HA 0.921 5.392 4.470 0.002 0.000 0.274 179 S C -0.451 174.213 174.600 0.108 0.000 1.124 179 S CA 0.085 58.135 58.200 -0.250 0.000 0.869 179 S CB 1.764 64.875 63.200 -0.148 0.000 1.105 179 S HN 1.964 nan 8.310 nan 0.000 0.472 180 S N 1.868 117.788 115.700 0.366 0.000 2.550 180 S HA 0.700 5.171 4.470 0.002 0.000 0.270 180 S C -1.861 172.904 174.600 0.274 0.000 1.145 180 S CA -0.816 57.652 58.200 0.445 0.000 0.852 180 S CB 1.836 65.496 63.200 0.766 0.000 1.119 180 S HN 0.570 nan 8.310 nan 0.000 0.465 181 N N 1.461 120.271 118.700 0.184 0.000 2.533 181 N HA 0.514 5.255 4.740 0.002 0.000 0.289 181 N C -1.843 173.650 175.510 -0.029 0.000 1.103 181 N CA -0.200 52.873 53.050 0.037 0.000 0.877 181 N CB 1.962 40.492 38.487 0.072 0.000 1.419 181 N HN 0.626 nan 8.380 nan 0.000 0.517 182 V N 1.790 121.522 119.914 -0.302 0.000 2.789 182 V HA 0.583 4.704 4.120 0.002 0.000 0.311 182 V C -0.062 175.967 176.094 -0.109 0.000 1.073 182 V CA -0.595 61.583 62.300 -0.202 0.000 0.921 182 V CB 2.071 33.705 31.823 -0.317 0.000 1.009 182 V HN 0.568 nan 8.190 nan 0.000 0.426 183 T N 3.206 117.863 114.554 0.172 0.000 2.792 183 T HA 0.672 5.023 4.350 0.002 0.000 0.280 183 T C -0.520 174.484 174.700 0.507 0.000 0.990 183 T CA -0.401 61.884 62.100 0.308 0.000 0.960 183 T CB 1.561 70.607 68.868 0.297 0.000 0.939 183 T HN 0.418 nan 8.240 nan 0.000 0.439 184 V N 4.089 124.289 119.914 0.477 0.000 2.628 184 V HA 0.871 4.992 4.120 0.002 0.000 0.306 184 V C -0.678 175.761 176.094 0.576 0.000 1.045 184 V CA -0.943 61.624 62.300 0.444 0.000 0.905 184 V CB 1.422 33.403 31.823 0.264 0.000 0.997 184 V HN 1.064 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.476 121.300 0.293 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.539 57.345 0.324 0.000 1.226 185 W CB 0.000 29.584 29.460 0.208 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535