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 1mwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEDILAPGL RVVFCGINPG LSSAGTGFPF AHPANRFWKV IYQAGFTDRQ DATA SEQUENCE LKPQEAQHLL DYRCGVTKLV DRPTVQANEV SKQELHAGGR KLIEKIEDYQ DATA SEQUENCE PQALAILGKQ AYEQGFSQRG AQWGKQTLTI GSTQIWVLPN PSGLSRVSLE DATA SEQUENCE KLVEAYRELD QALVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 V N 3.067 122.939 119.914 -0.070 0.000 2.305 2 V HA 0.480 4.599 4.120 -0.001 0.000 0.275 2 V C 0.194 176.258 176.094 -0.050 0.000 1.020 2 V CA -1.086 61.169 62.300 -0.075 0.000 0.811 2 V CB 1.059 32.838 31.823 -0.073 0.000 1.031 2 V HN 1.017 nan 8.190 nan 0.000 0.439 3 E N 2.356 122.528 120.200 -0.046 0.000 2.467 3 E HA 0.043 4.392 4.350 -0.001 0.000 0.264 3 E C -0.284 176.319 176.600 0.004 0.000 1.020 3 E CA 0.208 56.596 56.400 -0.019 0.000 0.945 3 E CB 0.710 30.400 29.700 -0.018 0.000 0.942 3 E HN 0.538 nan 8.360 nan 0.000 0.449 4 D N 1.076 121.478 120.400 0.004 0.000 2.313 4 D HA 0.270 4.909 4.640 -0.001 0.000 0.247 4 D C 0.133 176.436 176.300 0.005 0.000 1.094 4 D CA -0.154 53.849 54.000 0.006 0.000 0.925 4 D CB 0.744 41.541 40.800 -0.006 0.000 1.188 4 D HN 0.224 nan 8.370 nan 0.000 0.430 5 I N 2.720 123.301 120.570 0.018 0.000 2.460 5 I HA 0.263 4.432 4.170 -0.001 0.000 0.277 5 I C -0.509 175.573 176.117 -0.059 0.000 1.057 5 I CA -0.286 61.027 61.300 0.022 0.000 1.179 5 I CB 0.224 38.295 38.000 0.117 0.000 1.329 5 I HN 0.013 nan 8.210 nan 0.000 0.478 6 L N 4.639 125.740 121.223 -0.204 0.000 2.350 6 L HA 0.997 5.336 4.340 -0.001 0.000 0.260 6 L C -0.347 176.231 176.870 -0.486 0.000 1.015 6 L CA -0.694 53.876 54.840 -0.450 0.000 0.821 6 L CB 2.379 43.924 42.059 -0.857 0.000 1.370 6 L HN 0.612 nan 8.230 nan 0.000 0.416 7 A N 1.372 123.943 122.820 -0.415 0.000 2.583 7 A HA 0.788 5.107 4.320 -0.001 0.000 0.292 7 A C -3.017 174.643 177.584 0.127 0.000 1.045 7 A CA -0.906 51.082 52.037 -0.082 0.000 0.672 7 A CB 1.660 20.657 19.000 -0.006 0.000 1.283 7 A HN 0.343 nan 8.150 nan 0.000 0.419 8 P HA 0.471 nan 4.420 nan 0.000 0.276 8 P C 0.853 178.225 177.300 0.119 0.000 1.244 8 P CA 1.356 64.583 63.100 0.211 0.000 0.801 8 P CB 1.205 33.007 31.700 0.169 0.000 1.006 9 G N 0.074 108.932 108.800 0.098 0.000 2.176 9 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 9 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 9 G C 0.070 175.008 174.900 0.064 0.000 0.979 9 G CA -0.147 44.996 45.100 0.071 0.000 0.641 9 G HN 0.443 nan 8.290 nan 0.000 0.530 10 L N 0.406 121.667 121.223 0.064 0.000 2.461 10 L HA 0.332 4.672 4.340 -0.001 0.000 0.272 10 L C 2.185 179.074 176.870 0.031 0.000 1.197 10 L CA 0.107 54.975 54.840 0.047 0.000 0.836 10 L CB 0.507 42.582 42.059 0.027 0.000 1.105 10 L HN 0.427 nan 8.230 nan 0.000 0.477 11 R N 1.094 121.609 120.500 0.025 0.000 2.189 11 R HA 0.234 4.573 4.340 -0.001 0.000 0.203 11 R C -0.239 176.027 176.300 -0.057 0.000 1.012 11 R CA 0.235 56.341 56.100 0.010 0.000 1.015 11 R CB 0.087 30.412 30.300 0.041 0.000 0.938 11 R HN 0.379 nan 8.270 nan 0.000 0.472 12 V N 1.329 121.164 119.914 -0.131 0.000 2.888 12 V HA 0.354 4.474 4.120 -0.001 0.000 0.309 12 V C -1.025 174.826 176.094 -0.405 0.000 1.114 12 V CA -0.978 61.117 62.300 -0.340 0.000 0.940 12 V CB 2.573 34.022 31.823 -0.625 0.000 1.021 12 V HN -0.093 nan 8.190 nan 0.000 0.426 13 V N 4.262 123.950 119.914 -0.376 0.000 2.407 13 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 13 V C -0.661 175.272 176.094 -0.267 0.000 1.018 13 V CA -0.415 61.743 62.300 -0.236 0.000 0.842 13 V CB 1.444 33.235 31.823 -0.053 0.000 0.996 13 V HN 0.683 nan 8.190 nan 0.000 0.426 14 F N 3.663 123.627 119.950 0.024 0.000 2.396 14 F HA 0.519 5.045 4.527 -0.002 0.000 0.343 14 F C 0.470 176.309 175.800 0.065 0.000 1.104 14 F CA -0.092 57.935 58.000 0.045 0.000 1.161 14 F CB 1.110 40.183 39.000 0.122 0.000 1.146 14 F HN 0.485 nan 8.300 nan 0.000 0.522 15 C N 3.471 122.939 119.300 0.280 0.000 2.481 15 C HA 0.845 5.304 4.460 -0.001 0.000 0.324 15 C C 0.178 175.278 174.990 0.185 0.000 1.170 15 C CA -0.250 58.882 59.018 0.189 0.000 1.361 15 C CB 0.056 27.896 27.740 0.166 0.000 1.977 15 C HN 1.001 nan 8.230 nan 0.000 0.459 16 G N 4.054 112.917 108.800 0.105 0.000 2.552 16 G HA2 0.570 4.529 3.960 -0.001 0.000 0.324 16 G HA3 0.570 4.529 3.960 -0.001 0.000 0.324 16 G C 0.374 175.286 174.900 0.020 0.000 1.217 16 G CA -0.629 44.520 45.100 0.081 0.000 0.989 16 G HN 0.667 nan 8.290 nan 0.000 0.490 17 I N 0.718 121.299 120.570 0.020 0.000 2.060 17 I HA 0.033 4.202 4.170 -0.001 0.000 0.233 17 I C 1.191 177.282 176.117 -0.042 0.000 1.054 17 I CA 1.377 62.679 61.300 0.004 0.000 1.318 17 I CB -0.315 37.697 38.000 0.020 0.000 1.054 17 I HN 0.697 nan 8.210 nan 0.000 0.395 18 N N -1.052 117.605 118.700 -0.072 0.000 2.934 18 N HA 0.373 5.113 4.740 -0.001 0.000 0.253 18 N C -3.099 172.329 175.510 -0.136 0.000 1.466 18 N CA -1.697 51.298 53.050 -0.091 0.000 0.858 18 N CB 0.620 39.073 38.487 -0.057 0.000 1.459 18 N HN -0.234 nan 8.380 nan 0.000 0.532 19 P HA 0.293 nan 4.420 nan 0.000 0.275 19 P C 0.322 177.570 177.300 -0.086 0.000 1.227 19 P CA 0.002 63.020 63.100 -0.137 0.000 0.781 19 P CB 0.462 32.102 31.700 -0.100 0.000 0.906 20 G N 1.117 109.873 108.800 -0.073 0.000 2.616 20 G HA2 0.166 4.125 3.960 -0.001 0.000 0.268 20 G HA3 0.166 4.125 3.960 -0.001 0.000 0.268 20 G C 0.779 175.679 174.900 -0.001 0.000 1.213 20 G CA -0.635 44.450 45.100 -0.025 0.000 0.926 20 G HN 0.466 nan 8.290 nan 0.000 0.523 21 L N -0.205 121.029 121.223 0.017 0.000 2.291 21 L HA -0.042 4.297 4.340 -0.001 0.000 0.214 21 L C 3.020 179.921 176.870 0.052 0.000 1.120 21 L CA 0.722 55.578 54.840 0.026 0.000 0.799 21 L CB -0.042 42.032 42.059 0.025 0.000 0.925 21 L HN 0.495 nan 8.230 nan 0.000 0.446 22 S N -0.956 114.802 115.700 0.097 0.000 2.348 22 S HA -0.114 4.356 4.470 -0.001 0.000 0.219 22 S C 2.162 176.821 174.600 0.097 0.000 1.033 22 S CA 1.280 59.554 58.200 0.123 0.000 0.974 22 S CB 0.062 63.399 63.200 0.228 0.000 0.868 22 S HN 0.391 nan 8.310 nan 0.000 0.459 23 S N 2.349 118.109 115.700 0.100 0.000 2.374 23 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 23 S C 2.190 176.802 174.600 0.020 0.000 1.037 23 S CA 1.112 59.361 58.200 0.082 0.000 1.024 23 S CB -0.726 62.492 63.200 0.029 0.000 0.861 23 S HN 0.597 nan 8.310 nan 0.000 0.456 24 A N 1.937 124.755 122.820 -0.003 0.000 1.859 24 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 24 A C 2.424 179.987 177.584 -0.035 0.000 1.198 24 A CA 1.989 54.009 52.037 -0.029 0.000 0.629 24 A CB -1.669 17.318 19.000 -0.022 0.000 0.830 24 A HN 0.543 nan 8.150 nan 0.000 0.446 25 G N -1.031 107.762 108.800 -0.012 0.000 2.418 25 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 25 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 25 G C 1.738 176.616 174.900 -0.037 0.000 1.158 25 G CA 2.166 47.256 45.100 -0.017 0.000 0.771 25 G HN 0.784 nan 8.290 nan 0.000 0.545 26 T N -2.356 112.191 114.554 -0.011 0.000 2.951 26 T HA 0.301 4.650 4.350 -0.001 0.000 0.268 26 T C 2.004 176.519 174.700 -0.309 0.000 1.073 26 T CA 1.132 63.220 62.100 -0.020 0.000 1.134 26 T CB -0.221 68.764 68.868 0.194 0.000 0.884 26 T HN 1.460 nan 8.240 nan 0.000 0.479 27 G N 0.743 109.382 108.800 -0.269 0.000 2.136 27 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.242 27 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.242 27 G C -0.107 174.468 174.900 -0.540 0.000 0.989 27 G CA -0.033 44.821 45.100 -0.409 0.000 0.682 27 G HN 0.607 nan 8.290 nan 0.000 0.522 28 F N 1.211 121.188 119.950 0.044 0.000 2.532 28 F HA 0.563 5.090 4.527 -0.000 0.000 0.321 28 F C -1.803 174.065 175.800 0.113 0.000 1.089 28 F CA -2.582 55.474 58.000 0.094 0.000 0.926 28 F CB 2.557 41.621 39.000 0.106 0.000 1.168 28 F HN -0.146 nan 8.300 nan 0.000 0.459 29 P HA 0.101 nan 4.420 nan 0.000 0.276 29 P C -0.526 176.999 177.300 0.375 0.000 1.230 29 P CA -0.016 63.167 63.100 0.138 0.000 0.776 29 P CB 0.357 32.147 31.700 0.151 0.000 0.888 30 F N 0.403 120.419 119.950 0.110 0.000 2.829 30 F HA -0.247 4.280 4.527 -0.000 0.000 0.237 30 F C 1.497 177.558 175.800 0.435 0.000 1.017 30 F CA 0.512 58.599 58.000 0.144 0.000 0.882 30 F CB -2.161 36.756 39.000 -0.137 0.000 0.795 30 F HN 0.438 nan 8.300 nan 0.000 0.848 31 A N -0.681 122.404 122.820 0.442 0.000 2.021 31 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 31 A C 0.893 178.650 177.584 0.289 0.000 1.163 31 A CA 0.565 52.824 52.037 0.369 0.000 0.676 31 A CB -0.277 18.904 19.000 0.301 0.000 0.818 31 A HN 0.640 nan 8.150 nan 0.000 0.453 32 H N 1.153 120.348 119.070 0.207 0.000 2.929 32 H HA 0.170 4.725 4.556 -0.002 0.000 0.317 32 H C -1.404 174.025 175.328 0.168 0.000 1.031 32 H CA -0.997 55.142 56.048 0.152 0.000 1.466 32 H CB 1.070 30.903 29.762 0.119 0.000 1.482 32 H HN 0.093 nan 8.280 nan 0.000 0.561 33 P HA -0.139 nan 4.420 nan 0.000 0.231 33 P C 0.463 177.892 177.300 0.216 0.000 1.158 33 P CA 1.163 64.330 63.100 0.111 0.000 0.763 33 P CB 0.201 31.886 31.700 -0.025 0.000 0.805 34 A N -0.682 122.398 122.820 0.433 0.000 2.147 34 A HA 0.002 4.321 4.320 -0.001 0.000 0.211 34 A C 1.338 179.034 177.584 0.187 0.000 1.160 34 A CA -0.009 52.200 52.037 0.286 0.000 0.781 34 A CB -0.625 18.538 19.000 0.271 0.000 0.842 34 A HN 0.133 nan 8.150 nan 0.000 0.475 35 N N 0.568 119.409 118.700 0.235 0.000 2.411 35 N HA 0.114 4.854 4.740 -0.001 0.000 0.259 35 N C 0.315 175.903 175.510 0.130 0.000 1.103 35 N CA -0.153 53.006 53.050 0.181 0.000 0.954 35 N CB 0.746 39.399 38.487 0.277 0.000 1.085 35 N HN 0.093 nan 8.380 nan 0.000 0.485 36 R N 2.797 123.316 120.500 0.032 0.000 2.341 36 R HA -0.049 4.290 4.340 -0.001 0.000 0.213 36 R C 1.362 177.562 176.300 -0.167 0.000 1.082 36 R CA 0.285 56.356 56.100 -0.048 0.000 1.017 36 R CB -0.552 29.691 30.300 -0.096 0.000 0.860 36 R HN 0.582 nan 8.270 nan 0.000 0.473 37 F N 0.044 119.722 119.950 -0.452 0.000 2.039 37 F HA -0.348 4.179 4.527 -0.001 0.000 0.296 37 F C 1.411 176.797 175.800 -0.690 0.000 1.119 37 F CA 1.789 59.288 58.000 -0.835 0.000 1.211 37 F CB -0.576 37.522 39.000 -1.504 0.000 0.956 37 F HN 0.047 nan 8.300 nan 0.000 0.496 38 W N 0.630 121.727 121.300 -0.338 0.000 2.321 38 W HA -0.217 4.442 4.660 -0.002 0.000 0.306 38 W C 2.724 179.079 176.519 -0.273 0.000 1.217 38 W CA 1.705 58.844 57.345 -0.343 0.000 1.257 38 W CB -0.719 28.675 29.460 -0.110 0.000 1.145 38 W HN 0.017 nan 8.180 nan 0.000 0.509 39 K N 0.514 120.923 120.400 0.015 0.000 2.026 39 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 39 K C 1.770 178.298 176.600 -0.119 0.000 1.048 39 K CA 1.829 58.127 56.287 0.017 0.000 0.929 39 K CB -0.468 32.035 32.500 0.005 0.000 0.713 39 K HN -0.000 nan 8.250 nan 0.000 0.439 40 V N 2.854 122.578 119.914 -0.318 0.000 2.233 40 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 40 V C 2.374 178.216 176.094 -0.419 0.000 1.050 40 V CA 2.266 64.280 62.300 -0.476 0.000 1.010 40 V CB -0.692 30.645 31.823 -0.810 0.000 0.637 40 V HN 0.539 nan 8.190 nan 0.000 0.444 41 I N -1.660 118.577 120.570 -0.555 0.000 2.423 41 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 41 I C 2.489 178.623 176.117 0.029 0.000 1.151 41 I CA 2.182 63.339 61.300 -0.239 0.000 1.421 41 I CB -0.762 36.837 38.000 -0.669 0.000 1.079 41 I HN 0.367 nan 8.210 nan 0.000 0.431 42 Y N 2.335 122.540 120.300 -0.159 0.000 2.092 42 Y HA -0.194 4.355 4.550 -0.001 0.000 0.282 42 Y C 2.623 178.473 175.900 -0.083 0.000 1.126 42 Y CA 1.683 59.724 58.100 -0.098 0.000 1.111 42 Y CB -0.974 37.433 38.460 -0.089 0.000 0.987 42 Y HN 0.243 nan 8.280 nan 0.000 0.489 43 Q N 0.108 119.599 119.800 -0.515 0.000 2.181 43 Q HA -0.171 4.168 4.340 -0.001 0.000 0.205 43 Q C 2.433 178.232 176.000 -0.334 0.000 0.980 43 Q CA 1.420 56.894 55.803 -0.549 0.000 0.862 43 Q CB -0.421 28.111 28.738 -0.343 0.000 0.905 43 Q HN 0.625 nan 8.270 nan 0.000 0.429 44 A N 0.128 122.826 122.820 -0.204 0.000 1.933 44 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 44 A C 1.782 179.190 177.584 -0.294 0.000 1.175 44 A CA 1.749 53.707 52.037 -0.132 0.000 0.628 44 A CB -0.368 18.729 19.000 0.162 0.000 0.814 44 A HN 0.535 nan 8.150 nan 0.000 0.444 45 G N -3.410 105.222 108.800 -0.281 0.000 2.273 45 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.162 45 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.162 45 G C 0.606 175.347 174.900 -0.265 0.000 1.006 45 G CA 0.266 45.180 45.100 -0.310 0.000 0.704 45 G HN 0.358 nan 8.290 nan 0.000 0.487 46 F N 2.416 122.356 119.950 -0.015 0.000 2.293 46 F HA 0.206 4.733 4.527 -0.001 0.000 0.300 46 F C 1.906 177.694 175.800 -0.020 0.000 1.086 46 F CA 1.690 59.704 58.000 0.024 0.000 1.375 46 F CB 0.082 39.124 39.000 0.070 0.000 1.045 46 F HN 0.309 nan 8.300 nan 0.000 0.516 47 T N -3.081 111.519 114.554 0.077 0.000 2.906 47 T HA 0.237 4.587 4.350 -0.001 0.000 0.295 47 T C 0.165 174.967 174.700 0.170 0.000 1.061 47 T CA -0.739 61.258 62.100 -0.172 0.000 1.000 47 T CB 2.006 70.584 68.868 -0.483 0.000 1.103 47 T HN 0.098 nan 8.240 nan 0.000 0.486 48 D N 0.662 121.221 120.400 0.265 0.000 2.352 48 D HA 0.041 4.680 4.640 -0.001 0.000 0.232 48 D C 0.641 177.022 176.300 0.134 0.000 1.055 48 D CA -0.090 54.071 54.000 0.268 0.000 0.891 48 D CB -0.065 40.884 40.800 0.248 0.000 0.897 48 D HN 0.886 nan 8.370 nan 0.000 0.529 49 R N -2.227 118.195 120.500 -0.131 0.000 2.774 49 R HA 0.234 4.573 4.340 -0.001 0.000 0.279 49 R C -1.441 174.384 176.300 -0.792 0.000 1.022 49 R CA -0.983 54.685 56.100 -0.720 0.000 0.855 49 R CB 0.378 30.487 30.300 -0.318 0.000 1.279 49 R HN -0.063 nan 8.270 nan 0.000 0.485 50 Q N 2.094 121.382 119.800 -0.854 0.000 2.406 50 Q HA 0.312 4.651 4.340 -0.001 0.000 0.242 50 Q C -0.697 175.152 176.000 -0.252 0.000 1.036 50 Q CA -0.520 55.048 55.803 -0.391 0.000 0.904 50 Q CB 0.729 29.317 28.738 -0.251 0.000 1.244 50 Q HN 0.461 nan 8.270 nan 0.000 0.478 51 L N 3.283 124.389 121.223 -0.195 0.000 2.452 51 L HA 0.246 4.585 4.340 -0.001 0.000 0.267 51 L C 0.363 176.876 176.870 -0.595 0.000 1.188 51 L CA 0.032 54.679 54.840 -0.320 0.000 0.821 51 L CB 0.508 42.395 42.059 -0.286 0.000 1.102 51 L HN 0.536 nan 8.230 nan 0.000 0.470 52 K N 2.284 122.317 120.400 -0.613 0.000 2.098 52 K HA 0.250 4.569 4.320 -0.001 0.000 0.261 52 K C -1.705 174.280 176.600 -1.026 0.000 0.987 52 K CA -1.629 54.246 56.287 -0.687 0.000 0.916 52 K CB 1.089 33.337 32.500 -0.420 0.000 1.039 52 K HN 0.215 nan 8.250 nan 0.000 0.455 53 P HA -0.203 nan 4.420 nan 0.000 0.217 53 P C 0.708 177.432 177.300 -0.960 0.000 1.148 53 P CA 1.313 64.002 63.100 -0.685 0.000 0.828 53 P CB 0.305 31.916 31.700 -0.148 0.000 0.783 54 Q N 0.062 119.241 119.800 -1.034 0.000 2.061 54 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 54 Q C 1.656 177.218 176.000 -0.730 0.000 0.984 54 Q CA 1.561 56.628 55.803 -1.227 0.000 0.846 54 Q CB -1.039 27.353 28.738 -0.577 0.000 0.902 54 Q HN 0.459 nan 8.270 nan 0.000 0.421 55 E N 0.031 119.957 120.200 -0.457 0.000 2.485 55 E HA 0.095 4.444 4.350 -0.001 0.000 0.194 55 E C 1.480 178.024 176.600 -0.092 0.000 1.098 55 E CA 0.265 56.571 56.400 -0.157 0.000 0.878 55 E CB -0.065 29.598 29.700 -0.061 0.000 0.939 55 E HN 0.337 nan 8.360 nan 0.000 0.503 56 A N 1.680 124.409 122.820 -0.152 0.000 1.915 56 A HA -0.331 3.988 4.320 -0.001 0.000 0.220 56 A C 2.170 179.886 177.584 0.220 0.000 1.198 56 A CA 1.519 53.670 52.037 0.191 0.000 0.647 56 A CB -0.389 18.841 19.000 0.383 0.000 0.825 56 A HN 0.207 nan 8.150 nan 0.000 0.456 57 Q N -0.952 118.899 119.800 0.085 0.000 2.234 57 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 57 Q C 1.429 177.422 176.000 -0.011 0.000 0.980 57 Q CA 1.333 57.138 55.803 0.003 0.000 0.869 57 Q CB -0.409 28.255 28.738 -0.123 0.000 0.912 57 Q HN 0.827 nan 8.270 nan 0.000 0.436 58 H N -0.158 119.010 119.070 0.163 0.000 2.563 58 H HA 0.034 4.589 4.556 -0.001 0.000 0.272 58 H C 1.917 177.459 175.328 0.357 0.000 1.005 58 H CA 0.277 56.445 56.048 0.200 0.000 1.171 58 H CB 0.015 29.879 29.762 0.169 0.000 1.351 58 H HN 0.224 nan 8.280 nan 0.000 0.602 59 L N -0.043 121.433 121.223 0.422 0.000 2.141 59 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 59 L C 2.264 179.375 176.870 0.401 0.000 1.094 59 L CA 0.554 55.668 54.840 0.455 0.000 0.763 59 L CB -0.246 42.042 42.059 0.382 0.000 0.908 59 L HN 0.248 nan 8.230 nan 0.000 0.437 60 L N -0.468 120.915 121.223 0.267 0.000 2.081 60 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 60 L C 2.161 179.133 176.870 0.170 0.000 1.080 60 L CA 1.164 56.110 54.840 0.177 0.000 0.754 60 L CB -0.699 41.426 42.059 0.111 0.000 0.893 60 L HN 0.305 nan 8.230 nan 0.000 0.433 61 D N -0.485 120.018 120.400 0.173 0.000 2.182 61 D HA -0.204 4.435 4.640 -0.001 0.000 0.201 61 D C 1.630 177.898 176.300 -0.053 0.000 0.986 61 D CA 1.595 55.601 54.000 0.010 0.000 0.847 61 D CB -0.141 40.587 40.800 -0.120 0.000 0.942 61 D HN 0.432 nan 8.370 nan 0.000 0.467 62 Y N -0.221 120.156 120.300 0.128 0.000 2.468 62 Y HA 0.273 4.822 4.550 -0.001 0.000 0.268 62 Y C 0.259 176.236 175.900 0.128 0.000 1.177 62 Y CA -0.249 57.930 58.100 0.131 0.000 1.265 62 Y CB -0.020 38.543 38.460 0.172 0.000 1.103 62 Y HN -0.254 nan 8.280 nan 0.000 0.522 63 R N -0.981 119.658 120.500 0.232 0.000 3.267 63 R HA -0.181 4.159 4.340 -0.001 0.000 0.254 63 R C -1.144 175.245 176.300 0.148 0.000 0.993 63 R CA 0.429 56.623 56.100 0.157 0.000 0.670 63 R CB -2.390 27.980 30.300 0.116 0.000 1.125 63 R HN 0.271 nan 8.270 nan 0.000 0.434 64 C N -0.878 118.528 119.300 0.177 0.000 2.802 64 C HA 0.877 5.336 4.460 -0.001 0.000 0.307 64 C C 0.941 176.010 174.990 0.133 0.000 1.222 64 C CA -0.156 58.938 59.018 0.126 0.000 1.580 64 C CB 2.033 29.919 27.740 0.244 0.000 2.119 64 C HN 0.681 nan 8.230 nan 0.000 0.479 65 G N 0.652 109.496 108.800 0.072 0.000 2.658 65 G HA2 0.788 4.747 3.960 -0.001 0.000 0.292 65 G HA3 0.788 4.747 3.960 -0.001 0.000 0.292 65 G C -1.799 173.211 174.900 0.183 0.000 1.320 65 G CA -0.364 44.792 45.100 0.093 0.000 0.933 65 G HN 0.695 nan 8.290 nan 0.000 0.476 66 V N -0.506 119.510 119.914 0.170 0.000 2.888 66 V HA 0.860 4.980 4.120 -0.001 0.000 0.309 66 V C -0.034 176.119 176.094 0.098 0.000 1.114 66 V CA -0.406 62.014 62.300 0.200 0.000 0.940 66 V CB 1.784 33.755 31.823 0.248 0.000 1.021 66 V HN 1.151 nan 8.190 nan 0.000 0.426 67 T N 3.051 117.652 114.554 0.078 0.000 2.665 67 T HA 0.709 5.059 4.350 -0.001 0.000 0.303 67 T C -2.021 172.679 174.700 0.000 0.000 1.334 67 T CA -0.587 61.530 62.100 0.029 0.000 1.011 67 T CB 2.097 70.990 68.868 0.042 0.000 1.573 67 T HN 0.834 nan 8.240 nan 0.000 0.492 68 K N 0.634 121.023 120.400 -0.018 0.000 2.512 68 K HA 0.680 5.000 4.320 -0.001 0.000 0.263 68 K C -0.112 176.475 176.600 -0.021 0.000 0.966 68 K CA -0.935 55.329 56.287 -0.039 0.000 0.851 68 K CB 1.126 33.567 32.500 -0.097 0.000 1.395 68 K HN 0.196 nan 8.250 nan 0.000 0.440 69 L N 0.330 121.540 121.223 -0.022 0.000 2.044 69 L HA 0.114 4.453 4.340 -0.001 0.000 0.205 69 L C 0.256 177.096 176.870 -0.050 0.000 1.075 69 L CA 1.157 55.974 54.840 -0.039 0.000 0.747 69 L CB 0.161 42.196 42.059 -0.039 0.000 0.903 69 L HN 0.527 nan 8.230 nan 0.000 0.435 70 V N -0.418 119.469 119.914 -0.046 0.000 2.555 70 V HA 0.239 4.359 4.120 -0.001 0.000 0.302 70 V C 0.308 176.373 176.094 -0.047 0.000 1.038 70 V CA -0.794 61.480 62.300 -0.044 0.000 0.887 70 V CB 1.864 33.665 31.823 -0.037 0.000 0.991 70 V HN 0.127 nan 8.190 nan 0.000 0.434 71 D N 1.792 122.167 120.400 -0.042 0.000 2.183 71 D HA -0.026 4.613 4.640 -0.001 0.000 0.205 71 D C 1.254 177.529 176.300 -0.042 0.000 0.962 71 D CA 0.363 54.337 54.000 -0.044 0.000 0.849 71 D CB 0.159 40.938 40.800 -0.035 0.000 0.978 71 D HN 0.432 nan 8.370 nan 0.000 0.488 72 R N 2.081 122.560 120.500 -0.034 0.000 2.501 72 R HA -0.002 4.338 4.340 -0.001 0.000 0.319 72 R C -2.415 173.865 176.300 -0.033 0.000 0.913 72 R CA -0.809 55.273 56.100 -0.030 0.000 1.104 72 R CB 0.321 30.607 30.300 -0.024 0.000 0.901 72 R HN -0.088 nan 8.270 nan 0.000 0.407 73 P HA 0.160 nan 4.420 nan 0.000 0.272 73 P C -0.959 176.327 177.300 -0.024 0.000 1.240 73 P CA -0.100 62.980 63.100 -0.033 0.000 0.791 73 P CB 1.230 32.914 31.700 -0.027 0.000 0.978 74 T N -0.411 114.129 114.554 -0.023 0.000 2.775 74 T HA 0.132 4.482 4.350 -0.001 0.000 0.320 74 T C 0.922 175.614 174.700 -0.014 0.000 1.597 74 T CA -0.508 61.582 62.100 -0.016 0.000 1.022 74 T CB 0.806 69.665 68.868 -0.016 0.000 1.485 74 T HN -0.081 nan 8.240 nan 0.000 0.494 75 V N 0.629 120.537 119.914 -0.010 0.000 2.283 75 V HA 0.036 4.156 4.120 -0.001 0.000 0.243 75 V C 0.752 176.836 176.094 -0.017 0.000 1.039 75 V CA 1.457 63.749 62.300 -0.013 0.000 1.016 75 V CB -0.304 31.514 31.823 -0.008 0.000 0.650 75 V HN 0.681 nan 8.190 nan 0.000 0.449 76 Q N -1.700 118.094 119.800 -0.009 0.000 2.365 76 Q HA 0.651 4.990 4.340 -0.001 0.000 0.269 76 Q C 0.851 176.853 176.000 0.003 0.000 1.061 76 Q CA 0.087 55.889 55.803 -0.002 0.000 0.816 76 Q CB 1.951 30.691 28.738 0.003 0.000 1.325 76 Q HN 0.229 nan 8.270 nan 0.000 0.446 77 A N 2.374 125.201 122.820 0.012 0.000 2.032 77 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 77 A C 1.428 179.023 177.584 0.019 0.000 1.165 77 A CA 1.893 53.941 52.037 0.017 0.000 0.645 77 A CB -0.601 18.422 19.000 0.038 0.000 0.807 77 A HN 0.891 nan 8.150 nan 0.000 0.453 78 N N -0.098 118.614 118.700 0.020 0.000 2.571 78 N HA -0.119 4.620 4.740 -0.001 0.000 0.189 78 N C 0.831 176.348 175.510 0.011 0.000 1.154 78 N CA 1.028 54.089 53.050 0.019 0.000 0.907 78 N CB -0.299 38.201 38.487 0.021 0.000 0.977 78 N HN 0.671 nan 8.380 nan 0.000 0.449 79 E N 0.361 120.565 120.200 0.006 0.000 2.481 79 E HA 0.091 4.440 4.350 -0.001 0.000 0.195 79 E C -0.151 176.448 176.600 -0.001 0.000 1.047 79 E CA -0.040 56.361 56.400 0.002 0.000 0.867 79 E CB 0.600 30.299 29.700 -0.001 0.000 0.858 79 E HN 0.120 nan 8.360 nan 0.000 0.513 80 V N 2.685 122.599 119.914 -0.001 0.000 2.488 80 V HA 0.019 4.139 4.120 -0.001 0.000 0.277 80 V C 0.568 176.661 176.094 -0.001 0.000 1.046 80 V CA -0.474 61.824 62.300 -0.004 0.000 0.986 80 V CB 1.190 33.010 31.823 -0.006 0.000 0.989 80 V HN 0.182 nan 8.190 nan 0.000 0.475 81 S N 4.605 120.303 115.700 -0.003 0.000 2.600 81 S HA 0.230 4.699 4.470 -0.001 0.000 0.265 81 S C 0.869 175.469 174.600 0.001 0.000 1.325 81 S CA -0.460 57.739 58.200 -0.002 0.000 1.002 81 S CB 0.735 63.933 63.200 -0.004 0.000 0.921 81 S HN 0.677 nan 8.310 nan 0.000 0.554 82 K N 0.618 121.019 120.400 0.002 0.000 2.148 82 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 82 K C 2.275 178.890 176.600 0.025 0.000 1.050 82 K CA 1.218 57.511 56.287 0.009 0.000 0.942 82 K CB -0.277 32.222 32.500 -0.002 0.000 0.724 82 K HN 0.520 nan 8.250 nan 0.000 0.446 83 Q N 1.230 121.037 119.800 0.012 0.000 2.061 83 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 83 Q C 1.720 177.735 176.000 0.025 0.000 0.984 83 Q CA 1.662 57.478 55.803 0.020 0.000 0.846 83 Q CB -0.080 28.659 28.738 0.002 0.000 0.902 83 Q HN 0.380 nan 8.270 nan 0.000 0.421 84 E N -0.210 119.993 120.200 0.005 0.000 2.107 84 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 84 E C 1.957 178.542 176.600 -0.025 0.000 0.982 84 E CA 0.669 57.062 56.400 -0.011 0.000 0.809 84 E CB -0.074 29.617 29.700 -0.014 0.000 0.756 84 E HN 0.286 nan 8.360 nan 0.000 0.459 85 L N 0.471 121.684 121.223 -0.017 0.000 2.056 85 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 85 L C 2.737 179.558 176.870 -0.082 0.000 1.078 85 L CA 1.029 55.843 54.840 -0.043 0.000 0.749 85 L CB -0.467 41.581 42.059 -0.020 0.000 0.901 85 L HN 0.292 nan 8.230 nan 0.000 0.433 86 H N 0.117 119.122 119.070 -0.107 0.000 2.423 86 H HA -0.114 4.441 4.556 -0.002 0.000 0.297 86 H C 2.057 177.305 175.328 -0.134 0.000 1.075 86 H CA 1.396 57.364 56.048 -0.133 0.000 1.342 86 H CB 0.469 30.173 29.762 -0.098 0.000 1.395 86 H HN 0.341 nan 8.280 nan 0.000 0.530 87 A N 0.359 123.117 122.820 -0.104 0.000 1.897 87 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 87 A C 2.774 180.254 177.584 -0.173 0.000 1.181 87 A CA 1.255 53.220 52.037 -0.120 0.000 0.620 87 A CB -1.186 17.790 19.000 -0.041 0.000 0.821 87 A HN 0.524 nan 8.150 nan 0.000 0.443 88 G N -0.320 108.388 108.800 -0.152 0.000 2.469 88 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.219 88 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.219 88 G C 1.544 176.310 174.900 -0.224 0.000 1.150 88 G CA 1.370 46.382 45.100 -0.147 0.000 0.763 88 G HN 0.715 nan 8.290 nan 0.000 0.561 89 G N 0.185 108.761 108.800 -0.374 0.000 2.446 89 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 89 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 89 G C 1.809 176.439 174.900 -0.450 0.000 1.168 89 G CA 1.016 45.749 45.100 -0.611 0.000 0.771 89 G HN 0.444 nan 8.290 nan 0.000 0.551 90 R N 0.471 120.738 120.500 -0.387 0.000 2.103 90 R HA -0.102 4.238 4.340 -0.001 0.000 0.242 90 R C 2.602 178.829 176.300 -0.121 0.000 1.142 90 R CA 1.786 57.747 56.100 -0.232 0.000 0.960 90 R CB -0.182 29.991 30.300 -0.211 0.000 0.858 90 R HN 0.328 nan 8.270 nan 0.000 0.439 91 K N 0.030 120.364 120.400 -0.111 0.000 2.103 91 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 91 K C 2.033 178.622 176.600 -0.019 0.000 1.052 91 K CA 0.840 57.097 56.287 -0.051 0.000 0.945 91 K CB -0.202 32.272 32.500 -0.044 0.000 0.722 91 K HN 0.087 nan 8.250 nan 0.000 0.443 92 L N 1.939 123.141 121.223 -0.036 0.000 2.042 92 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 92 L C 1.934 178.860 176.870 0.093 0.000 1.076 92 L CA 1.493 56.354 54.840 0.035 0.000 0.749 92 L CB -0.301 41.777 42.059 0.030 0.000 0.893 92 L HN 0.137 nan 8.230 nan 0.000 0.432 93 I N -0.379 120.242 120.570 0.085 0.000 2.185 93 I HA -0.314 3.855 4.170 -0.001 0.000 0.246 93 I C 2.373 178.537 176.117 0.079 0.000 1.088 93 I CA 1.282 62.660 61.300 0.129 0.000 1.347 93 I CB -0.445 37.622 38.000 0.111 0.000 1.041 93 I HN 0.355 nan 8.210 nan 0.000 0.415 94 E N 1.033 121.259 120.200 0.043 0.000 2.072 94 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 94 E C 2.091 178.708 176.600 0.028 0.000 0.985 94 E CA 1.151 57.565 56.400 0.023 0.000 0.801 94 E CB -0.265 29.439 29.700 0.007 0.000 0.750 94 E HN 0.517 nan 8.360 nan 0.000 0.452 95 K N 0.354 120.799 120.400 0.074 0.000 2.057 95 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 95 K C 2.102 178.800 176.600 0.164 0.000 1.049 95 K CA 0.849 57.225 56.287 0.148 0.000 0.931 95 K CB -0.053 32.574 32.500 0.212 0.000 0.714 95 K HN 0.060 nan 8.250 nan 0.000 0.440 96 I N 1.936 122.588 120.570 0.137 0.000 2.252 96 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 96 I C 1.959 178.118 176.117 0.069 0.000 1.102 96 I CA 1.564 62.939 61.300 0.126 0.000 1.385 96 I CB -1.071 37.003 38.000 0.123 0.000 1.064 96 I HN 0.234 nan 8.210 nan 0.000 0.414 97 E N 0.301 120.523 120.200 0.037 0.000 2.204 97 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 97 E C 1.601 178.171 176.600 -0.049 0.000 0.990 97 E CA 1.184 57.586 56.400 0.003 0.000 0.821 97 E CB 0.002 29.702 29.700 -0.001 0.000 0.750 97 E HN 0.468 nan 8.360 nan 0.000 0.477 98 D N -0.081 120.254 120.400 -0.110 0.000 2.154 98 D HA -0.108 4.532 4.640 -0.001 0.000 0.211 98 D C 1.474 177.558 176.300 -0.360 0.000 0.977 98 D CA 1.084 54.904 54.000 -0.300 0.000 0.869 98 D CB -0.126 40.371 40.800 -0.506 0.000 1.022 98 D HN 0.160 nan 8.370 nan 0.000 0.461 99 Y N 0.428 120.745 120.300 0.029 0.000 2.519 99 Y HA 0.160 4.709 4.550 -0.002 0.000 0.287 99 Y C 0.487 176.404 175.900 0.028 0.000 1.128 99 Y CA 0.338 58.455 58.100 0.029 0.000 1.282 99 Y CB -0.151 38.329 38.460 0.033 0.000 1.027 99 Y HN -0.016 nan 8.280 nan 0.000 0.551 100 Q N 0.758 120.628 119.800 0.117 0.000 2.448 100 Q HA -0.187 4.153 4.340 -0.001 0.000 0.356 100 Q C -2.551 173.502 176.000 0.087 0.000 1.430 100 Q CA -0.288 55.564 55.803 0.081 0.000 1.011 100 Q CB -1.366 27.401 28.738 0.048 0.000 1.203 100 Q HN 0.321 nan 8.270 nan 0.000 0.351 101 P HA -0.061 nan 4.420 nan 0.000 0.274 101 P C 0.218 177.545 177.300 0.046 0.000 1.246 101 P CA -0.007 63.128 63.100 0.060 0.000 0.795 101 P CB 0.725 32.449 31.700 0.039 0.000 1.006 102 Q N 0.117 119.936 119.800 0.033 0.000 2.119 102 Q HA 0.051 4.391 4.340 -0.001 0.000 0.201 102 Q C 0.557 176.589 176.000 0.052 0.000 0.972 102 Q CA 1.238 57.065 55.803 0.040 0.000 0.847 102 Q CB -0.038 28.720 28.738 0.033 0.000 0.903 102 Q HN 0.594 nan 8.270 nan 0.000 0.433 103 A N 0.480 123.311 122.820 0.018 0.000 2.520 103 A HA 0.522 4.842 4.320 -0.001 0.000 0.298 103 A C -1.765 175.810 177.584 -0.014 0.000 1.051 103 A CA -0.727 51.335 52.037 0.042 0.000 0.690 103 A CB 1.396 20.399 19.000 0.006 0.000 1.281 103 A HN 0.142 nan 8.150 nan 0.000 0.402 104 L N 2.207 123.466 121.223 0.060 0.000 2.272 104 L HA 0.807 5.147 4.340 -0.001 0.000 0.289 104 L C 0.090 177.002 176.870 0.071 0.000 1.032 104 L CA -0.188 54.681 54.840 0.048 0.000 0.810 104 L CB 1.147 43.261 42.059 0.092 0.000 1.205 104 L HN 0.994 nan 8.230 nan 0.000 0.422 105 A N 6.915 129.734 122.820 -0.001 0.000 2.293 105 A HA 0.643 4.962 4.320 -0.001 0.000 0.312 105 A C -0.671 177.009 177.584 0.159 0.000 1.309 105 A CA -0.572 51.497 52.037 0.053 0.000 0.839 105 A CB 0.119 19.059 19.000 -0.100 0.000 1.155 105 A HN 0.587 nan 8.150 nan 0.000 0.501 106 I N 3.712 124.403 120.570 0.202 0.000 2.352 106 I HA 0.140 4.309 4.170 -0.001 0.000 0.290 106 I C -0.099 176.156 176.117 0.231 0.000 1.036 106 I CA -0.106 61.345 61.300 0.252 0.000 1.336 106 I CB 0.888 39.101 38.000 0.355 0.000 1.407 106 I HN 0.523 nan 8.210 nan 0.000 0.497 107 L N 6.730 128.094 121.223 0.234 0.000 2.389 107 L HA 0.568 4.907 4.340 -0.001 0.000 0.265 107 L C 0.469 177.491 176.870 0.254 0.000 1.167 107 L CA -0.283 54.699 54.840 0.236 0.000 1.045 107 L CB 0.118 42.319 42.059 0.237 0.000 1.351 107 L HN 0.878 nan 8.230 nan 0.000 0.419 108 G N 1.292 110.274 108.800 0.303 0.000 2.163 108 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.191 108 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.191 108 G C -0.059 174.992 174.900 0.253 0.000 1.517 108 G CA -0.707 44.565 45.100 0.287 0.000 1.024 108 G HN 0.378 nan 8.290 nan 0.000 0.664 109 K N 0.352 120.863 120.400 0.186 0.000 2.009 109 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 109 K C 2.349 178.981 176.600 0.054 0.000 1.049 109 K CA 1.649 57.890 56.287 -0.077 0.000 0.929 109 K CB -0.012 32.168 32.500 -0.532 0.000 0.714 109 K HN 0.463 nan 8.250 nan 0.000 0.440 110 Q N 0.030 119.866 119.800 0.060 0.000 2.084 110 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 110 Q C 2.033 178.095 176.000 0.103 0.000 0.978 110 Q CA 1.550 57.394 55.803 0.067 0.000 0.844 110 Q CB -0.347 28.425 28.738 0.056 0.000 0.898 110 Q HN 0.401 nan 8.270 nan 0.000 0.426 111 A N 0.258 123.157 122.820 0.132 0.000 1.873 111 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 111 A C 2.020 179.709 177.584 0.175 0.000 1.193 111 A CA 1.847 53.963 52.037 0.132 0.000 0.629 111 A CB -1.246 17.847 19.000 0.155 0.000 0.826 111 A HN 0.485 nan 8.150 nan 0.000 0.447 112 Y N 0.904 121.284 120.300 0.133 0.000 2.030 112 Y HA -0.294 4.256 4.550 -0.001 0.000 0.274 112 Y C 2.342 178.365 175.900 0.206 0.000 1.153 112 Y CA 2.516 60.752 58.100 0.227 0.000 1.115 112 Y CB -0.648 37.910 38.460 0.164 0.000 0.969 112 Y HN 0.517 nan 8.280 nan 0.000 0.488 113 E N -0.486 119.794 120.200 0.134 0.000 2.086 113 E HA -0.303 4.046 4.350 -0.001 0.000 0.200 113 E C 2.158 178.740 176.600 -0.031 0.000 1.012 113 E CA 1.574 57.973 56.400 -0.002 0.000 0.812 113 E CB -0.193 29.549 29.700 0.069 0.000 0.743 113 E HN 0.589 nan 8.360 nan 0.000 0.453 114 Q N -0.369 119.433 119.800 0.004 0.000 2.020 114 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 114 Q C 2.467 178.453 176.000 -0.023 0.000 0.974 114 Q CA 1.548 57.355 55.803 0.007 0.000 0.829 114 Q CB -0.844 27.901 28.738 0.013 0.000 0.894 114 Q HN 0.390 nan 8.270 nan 0.000 0.433 115 G N -0.401 108.323 108.800 -0.127 0.000 2.442 115 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 115 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 115 G C 0.816 175.331 174.900 -0.642 0.000 1.141 115 G CA 0.490 45.360 45.100 -0.385 0.000 0.763 115 G HN 0.295 nan 8.290 nan 0.000 0.554 116 F N 0.506 120.318 119.950 -0.230 0.000 2.639 116 F HA 0.333 4.860 4.527 -0.001 0.000 0.302 116 F C 1.158 176.852 175.800 -0.177 0.000 1.097 116 F CA -0.050 57.785 58.000 -0.274 0.000 1.294 116 F CB 0.447 39.147 39.000 -0.500 0.000 1.027 116 F HN -0.078 nan 8.300 nan 0.000 0.550 117 S N 1.931 117.653 115.700 0.036 0.000 3.572 117 S HA -0.178 4.292 4.470 -0.001 0.000 0.394 117 S C -0.460 174.133 174.600 -0.012 0.000 0.923 117 S CA 0.244 58.468 58.200 0.039 0.000 1.291 117 S CB -1.114 62.142 63.200 0.094 0.000 0.914 117 S HN 0.377 nan 8.310 nan 0.000 0.545 118 Q N -0.171 119.596 119.800 -0.055 0.000 2.347 118 Q HA 0.719 5.058 4.340 -0.001 0.000 0.271 118 Q C 0.237 176.243 176.000 0.010 0.000 1.064 118 Q CA -0.486 55.296 55.803 -0.034 0.000 0.800 118 Q CB 1.961 30.640 28.738 -0.098 0.000 1.304 118 Q HN 0.612 nan 8.270 nan 0.000 0.438 119 R N -0.454 120.058 120.500 0.019 0.000 2.720 119 R HA 0.682 5.022 4.340 -0.001 0.000 0.272 119 R C 0.912 177.221 176.300 0.014 0.000 0.991 119 R CA -0.121 55.986 56.100 0.013 0.000 1.010 119 R CB 0.184 30.483 30.300 -0.001 0.000 1.141 119 R HN 0.975 nan 8.270 nan 0.000 0.494 120 G N -0.397 108.399 108.800 -0.006 0.000 2.416 120 G HA2 0.124 4.083 3.960 -0.001 0.000 0.301 120 G HA3 0.124 4.083 3.960 -0.001 0.000 0.301 120 G C 0.640 175.518 174.900 -0.037 0.000 0.985 120 G CA 1.016 46.100 45.100 -0.028 0.000 0.934 120 G HN 2.044 nan 8.290 nan 0.000 0.513 121 A N -0.625 122.185 122.820 -0.016 0.000 2.462 121 A HA 0.586 4.906 4.320 -0.001 0.000 0.243 121 A C 0.610 178.089 177.584 -0.176 0.000 1.076 121 A CA 0.207 52.227 52.037 -0.027 0.000 0.773 121 A CB 0.450 19.528 19.000 0.130 0.000 1.010 121 A HN 0.449 nan 8.150 nan 0.000 0.493 122 Q N 0.277 119.966 119.800 -0.184 0.000 2.248 122 Q HA 0.277 4.617 4.340 -0.001 0.000 0.263 122 Q C -0.741 175.139 176.000 -0.200 0.000 1.007 122 Q CA -0.313 55.362 55.803 -0.214 0.000 0.877 122 Q CB 0.994 29.672 28.738 -0.099 0.000 1.315 122 Q HN 0.793 nan 8.270 nan 0.000 0.454 123 W N 0.365 121.638 121.300 -0.045 0.000 2.160 123 W HA 0.299 4.959 4.660 -0.002 0.000 0.352 123 W C 1.310 177.793 176.519 -0.060 0.000 1.288 123 W CA 1.448 58.772 57.345 -0.035 0.000 1.279 123 W CB 0.192 29.660 29.460 0.014 0.000 1.181 123 W HN 0.914 nan 8.180 nan 0.000 0.593 124 G N 0.802 109.766 108.800 0.275 0.000 2.482 124 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.214 124 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.214 124 G C -0.684 174.057 174.900 -0.264 0.000 1.271 124 G CA -0.594 44.578 45.100 0.121 0.000 0.944 124 G HN 0.585 nan 8.290 nan 0.000 0.568 125 K N 0.736 120.652 120.400 -0.806 0.000 2.270 125 K HA 0.433 4.752 4.320 -0.001 0.000 0.276 125 K C -0.173 176.051 176.600 -0.628 0.000 1.023 125 K CA -0.170 55.360 56.287 -1.262 0.000 0.955 125 K CB 0.330 31.967 32.500 -1.439 0.000 0.975 125 K HN 0.447 nan 8.250 nan 0.000 0.471 126 Q N 1.456 120.928 119.800 -0.546 0.000 2.306 126 Q HA 0.117 4.457 4.340 -0.001 0.000 0.265 126 Q C 0.863 176.722 176.000 -0.235 0.000 1.022 126 Q CA -0.336 55.275 55.803 -0.320 0.000 0.853 126 Q CB 1.806 30.380 28.738 -0.274 0.000 1.327 126 Q HN 0.892 nan 8.270 nan 0.000 0.449 127 T N -1.501 112.965 114.554 -0.147 0.000 2.915 127 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 127 T C 1.044 175.696 174.700 -0.079 0.000 1.071 127 T CA 0.136 62.173 62.100 -0.105 0.000 1.132 127 T CB -0.053 68.773 68.868 -0.069 0.000 0.878 127 T HN 0.304 nan 8.240 nan 0.000 0.479 128 L N 3.635 124.821 121.223 -0.062 0.000 2.490 128 L HA 0.388 4.728 4.340 -0.001 0.000 0.274 128 L C 0.370 177.191 176.870 -0.082 0.000 1.201 128 L CA 0.614 55.421 54.840 -0.055 0.000 0.869 128 L CB 0.395 42.435 42.059 -0.033 0.000 1.123 128 L HN 0.593 nan 8.230 nan 0.000 0.484 129 T N 2.154 116.668 114.554 -0.068 0.000 2.838 129 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 129 T C -0.316 174.358 174.700 -0.043 0.000 1.113 129 T CA -0.708 61.361 62.100 -0.052 0.000 1.008 129 T CB 1.154 70.007 68.868 -0.026 0.000 1.259 129 T HN 0.415 nan 8.240 nan 0.000 0.520 130 I N 1.645 122.206 120.570 -0.016 0.000 2.719 130 I HA 0.513 4.683 4.170 -0.001 0.000 0.275 130 I C 1.089 177.216 176.117 0.017 0.000 1.228 130 I CA -0.254 61.050 61.300 0.007 0.000 1.035 130 I CB 0.440 38.455 38.000 0.024 0.000 1.286 130 I HN 1.269 nan 8.210 nan 0.000 0.531 131 G N 3.455 112.262 108.800 0.013 0.000 2.561 131 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.289 131 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.289 131 G C 0.772 175.682 174.900 0.017 0.000 1.169 131 G CA 0.543 45.652 45.100 0.015 0.000 0.980 131 G HN 0.418 nan 8.290 nan 0.000 0.550 132 S N 0.906 116.620 115.700 0.022 0.000 2.522 132 S HA 0.206 4.675 4.470 -0.001 0.000 0.227 132 S C 1.137 175.759 174.600 0.037 0.000 0.986 132 S CA 1.398 59.614 58.200 0.027 0.000 0.929 132 S CB -0.029 63.188 63.200 0.028 0.000 0.769 132 S HN 0.819 nan 8.310 nan 0.000 0.529 133 T N 3.989 118.566 114.554 0.038 0.000 2.814 133 T HA 0.205 4.554 4.350 -0.001 0.000 0.297 133 T C 0.140 174.869 174.700 0.049 0.000 0.956 133 T CA -0.351 61.779 62.100 0.050 0.000 1.123 133 T CB 0.607 69.506 68.868 0.051 0.000 0.902 133 T HN 0.454 nan 8.240 nan 0.000 0.528 134 Q N 3.208 123.060 119.800 0.087 0.000 2.205 134 Q HA 0.657 4.997 4.340 -0.001 0.000 0.249 134 Q C -0.910 175.174 176.000 0.140 0.000 0.948 134 Q CA -0.864 54.994 55.803 0.090 0.000 0.895 134 Q CB 1.179 30.000 28.738 0.138 0.000 1.249 134 Q HN 0.575 nan 8.270 nan 0.000 0.458 135 I N 0.979 121.572 120.570 0.039 0.000 2.441 135 I HA 0.475 4.644 4.170 -0.001 0.000 0.295 135 I C -1.144 174.957 176.117 -0.027 0.000 0.994 135 I CA -0.757 60.569 61.300 0.043 0.000 1.144 135 I CB 1.063 39.013 38.000 -0.083 0.000 1.314 135 I HN 0.624 nan 8.210 nan 0.000 0.445 136 W N 4.085 125.314 121.300 -0.117 0.000 2.950 136 W HA 0.633 5.292 4.660 -0.002 0.000 0.340 136 W C -1.169 175.260 176.519 -0.149 0.000 1.139 136 W CA -0.664 56.604 57.345 -0.129 0.000 1.188 136 W CB 1.704 31.115 29.460 -0.081 0.000 1.426 136 W HN -0.052 nan 8.180 nan 0.000 0.531 137 V N 4.228 124.187 119.914 0.076 0.000 2.378 137 V HA 0.501 4.620 4.120 -0.001 0.000 0.288 137 V C -0.350 175.933 176.094 0.314 0.000 1.016 137 V CA -0.862 61.487 62.300 0.080 0.000 0.840 137 V CB 0.704 32.436 31.823 -0.151 0.000 0.994 137 V HN 0.370 nan 8.190 nan 0.000 0.431 138 L N 6.852 128.228 121.223 0.256 0.000 2.342 138 L HA 0.607 4.947 4.340 -0.001 0.000 0.271 138 L C -2.341 174.640 176.870 0.184 0.000 1.008 138 L CA -2.073 52.824 54.840 0.095 0.000 0.818 138 L CB 2.993 44.849 42.059 -0.339 0.000 1.296 138 L HN 0.376 nan 8.230 nan 0.000 0.427 139 P HA -0.043 nan 4.420 nan 0.000 0.268 139 P C -0.900 176.486 177.300 0.143 0.000 1.205 139 P CA -0.219 62.788 63.100 -0.155 0.000 0.771 139 P CB 0.593 31.975 31.700 -0.530 0.000 0.858 140 N N 4.548 123.360 118.700 0.187 0.000 2.468 140 N HA 0.012 4.752 4.740 -0.001 0.000 0.265 140 N C -1.238 174.337 175.510 0.108 0.000 1.199 140 N CA -1.354 51.804 53.050 0.180 0.000 0.928 140 N CB 0.459 39.057 38.487 0.185 0.000 1.059 140 N HN 0.293 nan 8.380 nan 0.000 0.467 141 P HA -0.055 nan 4.420 nan 0.000 0.244 141 P C 0.379 177.686 177.300 0.012 0.000 1.211 141 P CA 0.165 63.248 63.100 -0.028 0.000 0.760 141 P CB 0.084 31.703 31.700 -0.135 0.000 0.961 142 S N 0.149 115.889 115.700 0.066 0.000 2.568 142 S HA 0.257 4.726 4.470 -0.001 0.000 0.282 142 S C 1.755 176.377 174.600 0.038 0.000 1.338 142 S CA -0.012 58.230 58.200 0.069 0.000 1.045 142 S CB 0.115 63.359 63.200 0.074 0.000 0.873 142 S HN 0.179 nan 8.310 nan 0.000 0.516 143 G N 3.114 111.934 108.800 0.033 0.000 2.776 143 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.209 143 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.209 143 G C 0.962 175.873 174.900 0.017 0.000 1.145 143 G CA 0.185 45.299 45.100 0.023 0.000 0.791 143 G HN 0.652 nan 8.290 nan 0.000 0.530 144 L N 0.445 121.679 121.223 0.019 0.000 2.307 144 L HA 0.344 4.683 4.340 -0.001 0.000 0.211 144 L C 1.549 178.438 176.870 0.032 0.000 1.099 144 L CA 0.336 55.188 54.840 0.020 0.000 0.816 144 L CB -0.141 41.928 42.059 0.018 0.000 0.952 144 L HN 0.084 nan 8.230 nan 0.000 0.455 145 S N -0.097 115.626 115.700 0.038 0.000 2.531 145 S HA 0.085 4.554 4.470 -0.001 0.000 0.279 145 S C 1.160 175.777 174.600 0.028 0.000 1.305 145 S CA -0.531 57.696 58.200 0.045 0.000 1.058 145 S CB 0.334 63.564 63.200 0.049 0.000 0.899 145 S HN 0.264 nan 8.310 nan 0.000 0.493 146 R N 3.088 123.607 120.500 0.032 0.000 2.328 146 R HA 0.097 4.436 4.340 -0.001 0.000 0.200 146 R C 0.003 176.308 176.300 0.008 0.000 0.983 146 R CA 0.086 56.198 56.100 0.021 0.000 1.062 146 R CB -1.069 29.248 30.300 0.029 0.000 0.956 146 R HN 0.447 nan 8.270 nan 0.000 0.479 147 V N 2.553 122.467 119.914 -0.001 0.000 2.508 147 V HA 0.001 4.120 4.120 -0.001 0.000 0.281 147 V C 1.064 177.132 176.094 -0.043 0.000 1.041 147 V CA -0.391 61.889 62.300 -0.033 0.000 1.016 147 V CB 1.172 32.953 31.823 -0.070 0.000 0.984 147 V HN 0.286 nan 8.190 nan 0.000 0.478 148 S N 5.015 120.687 115.700 -0.046 0.000 2.579 148 S HA 0.169 4.639 4.470 -0.001 0.000 0.275 148 S C 0.940 175.499 174.600 -0.070 0.000 1.345 148 S CA -0.384 57.788 58.200 -0.047 0.000 1.031 148 S CB 0.878 64.054 63.200 -0.040 0.000 0.892 148 S HN 0.627 nan 8.310 nan 0.000 0.529 149 L N 2.488 123.669 121.223 -0.069 0.000 2.012 149 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 149 L C 2.977 179.785 176.870 -0.102 0.000 1.073 149 L CA 2.881 57.664 54.840 -0.096 0.000 0.748 149 L CB -1.686 40.325 42.059 -0.080 0.000 0.891 149 L HN 1.024 nan 8.230 nan 0.000 0.431 150 E N -0.161 119.993 120.200 -0.077 0.000 2.130 150 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 150 E C 2.304 178.860 176.600 -0.072 0.000 0.998 150 E CA 2.588 58.946 56.400 -0.071 0.000 0.806 150 E CB -1.207 28.462 29.700 -0.053 0.000 0.738 150 E HN 0.702 nan 8.360 nan 0.000 0.459 151 K N -0.068 120.288 120.400 -0.074 0.000 2.007 151 K HA 0.261 4.581 4.320 -0.001 0.000 0.206 151 K C 2.351 178.898 176.600 -0.088 0.000 1.047 151 K CA 1.215 57.455 56.287 -0.080 0.000 0.937 151 K CB -0.937 31.508 32.500 -0.091 0.000 0.718 151 K HN 0.254 nan 8.250 nan 0.000 0.438 152 L N 1.052 122.210 121.223 -0.110 0.000 1.997 152 L HA -0.184 4.155 4.340 -0.001 0.000 0.216 152 L C 2.633 179.433 176.870 -0.116 0.000 1.074 152 L CA 1.589 56.356 54.840 -0.120 0.000 0.763 152 L CB -0.628 41.307 42.059 -0.206 0.000 0.890 152 L HN 0.260 nan 8.230 nan 0.000 0.434 153 V N -0.579 119.236 119.914 -0.164 0.000 2.252 153 V HA -0.366 3.753 4.120 -0.001 0.000 0.249 153 V C 2.446 178.528 176.094 -0.020 0.000 1.056 153 V CA 2.127 64.342 62.300 -0.141 0.000 1.022 153 V CB -0.598 31.137 31.823 -0.146 0.000 0.641 153 V HN 0.512 nan 8.190 nan 0.000 0.445 154 E N 0.114 120.301 120.200 -0.021 0.000 2.070 154 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 154 E C 2.320 178.958 176.600 0.063 0.000 1.004 154 E CA 1.500 57.903 56.400 0.005 0.000 0.805 154 E CB -0.469 29.224 29.700 -0.012 0.000 0.744 154 E HN 0.612 nan 8.360 nan 0.000 0.451 155 A N 0.761 123.636 122.820 0.091 0.000 1.884 155 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 155 A C 1.977 179.676 177.584 0.191 0.000 1.197 155 A CA 1.846 53.961 52.037 0.130 0.000 0.637 155 A CB -0.990 18.069 19.000 0.098 0.000 0.827 155 A HN 0.296 nan 8.150 nan 0.000 0.450 156 Y N -0.726 119.589 120.300 0.026 0.000 2.242 156 Y HA -0.080 4.469 4.550 -0.001 0.000 0.291 156 Y C 2.497 178.469 175.900 0.119 0.000 1.137 156 Y CA 1.156 59.339 58.100 0.137 0.000 1.181 156 Y CB -0.586 37.977 38.460 0.171 0.000 0.989 156 Y HN 0.332 nan 8.280 nan 0.000 0.527 157 R N 0.790 121.381 120.500 0.152 0.000 2.105 157 R HA -0.231 4.109 4.340 -0.001 0.000 0.239 157 R C 2.217 178.481 176.300 -0.060 0.000 1.135 157 R CA 1.836 57.915 56.100 -0.035 0.000 0.967 157 R CB -0.256 30.013 30.300 -0.051 0.000 0.861 157 R HN 0.484 nan 8.270 nan 0.000 0.442 158 E N 0.192 120.395 120.200 0.005 0.000 2.085 158 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 158 E C 1.959 178.512 176.600 -0.078 0.000 0.994 158 E CA 1.376 57.792 56.400 0.027 0.000 0.801 158 E CB -0.108 29.675 29.700 0.139 0.000 0.743 158 E HN 0.282 nan 8.360 nan 0.000 0.453 159 L N 1.625 122.692 121.223 -0.261 0.000 1.994 159 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 159 L C 1.984 178.649 176.870 -0.341 0.000 1.071 159 L CA 2.669 57.078 54.840 -0.718 0.000 0.745 159 L CB -0.983 40.602 42.059 -0.790 0.000 0.892 159 L HN 0.186 nan 8.230 nan 0.000 0.431 160 D N -0.943 119.335 120.400 -0.203 0.000 2.127 160 D HA -0.300 4.339 4.640 -0.001 0.000 0.190 160 D C 2.083 178.240 176.300 -0.239 0.000 1.000 160 D CA 2.130 55.891 54.000 -0.398 0.000 0.839 160 D CB -0.186 40.068 40.800 -0.911 0.000 0.955 160 D HN 0.599 nan 8.370 nan 0.000 0.446 161 Q N -0.406 119.279 119.800 -0.191 0.000 2.181 161 Q HA -0.100 4.239 4.340 -0.001 0.000 0.205 161 Q C 2.291 178.262 176.000 -0.049 0.000 0.980 161 Q CA 1.363 57.103 55.803 -0.104 0.000 0.862 161 Q CB -0.230 28.465 28.738 -0.072 0.000 0.905 161 Q HN 0.425 nan 8.270 nan 0.000 0.429 162 A N 0.840 123.636 122.820 -0.041 0.000 1.972 162 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 162 A C 1.146 178.760 177.584 0.049 0.000 1.169 162 A CA 0.705 52.779 52.037 0.061 0.000 0.635 162 A CB -0.253 18.858 19.000 0.184 0.000 0.810 162 A HN 0.256 nan 8.150 nan 0.000 0.446 163 L N 2.193 123.400 121.223 -0.025 0.000 2.389 163 L HA 0.218 4.557 4.340 -0.001 0.000 0.265 163 L C 0.531 177.401 176.870 -0.001 0.000 1.167 163 L CA -0.795 54.044 54.840 -0.001 0.000 1.045 163 L CB 0.013 42.057 42.059 -0.025 0.000 1.351 163 L HN 0.327 nan 8.230 nan 0.000 0.419 164 V N 1.948 121.871 119.914 0.015 0.000 3.611 164 V HA 0.474 4.593 4.120 -0.001 0.000 0.296 164 V C 0.410 176.512 176.094 0.013 0.000 1.091 164 V CA -0.228 62.078 62.300 0.009 0.000 1.103 164 V CB 1.451 33.284 31.823 0.016 0.000 1.157 164 V HN 0.296 nan 8.190 nan 0.000 0.471 165 V N 0.000 119.920 119.914 0.011 0.000 2.409 165 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 165 V CA 0.000 62.309 62.300 0.014 0.000 1.235 165 V CB 0.000 31.831 31.823 0.013 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556