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 2v9z_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIGTGFPFDP HYVEVLGERM HYVDVGPRDG TPVLFLHGNP TSSYLWRNII DATA SEQUENCE PHVAPSHRCI APDLIGMGKS DKPDLDYFFD DHVRYLDAFI EALGLEEVVL DATA SEQUENCE VIHDWGSALG FHWAKRNPER VKGIACMEFI RPIPTWDEHA EAARETFQAF DATA SEQUENCE RTADVGRELI IDQNAFIERV LPGGVVRPLT EVEMDHYREP FLKPVDREPL DATA SEQUENCE WRFPNELPIA GEPANIVALV EAYMNWLHQS PVPKLLFWGT PGALIPPAEA DATA SEQUENCE ARLAESLPNC KTVDIGPGLH YLQEDNPDLI GSEIARWLPA L 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.625 176.600 0.042 0.000 1.382 3 E CA 0.000 56.420 56.400 0.034 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 I N -0.040 120.554 120.570 0.041 0.000 2.367 4 I HA -0.091 4.059 4.170 -0.034 0.000 0.256 4 I C 1.562 177.708 176.117 0.048 0.000 1.132 4 I CA 1.469 62.795 61.300 0.043 0.000 1.397 4 I CB -0.790 37.232 38.000 0.035 0.000 1.074 4 I HN 0.645 nan 8.210 nan 0.000 0.435 5 G N 1.222 110.046 108.800 0.041 0.000 2.327 5 G HA2 0.164 4.103 3.960 -0.034 0.000 0.278 5 G HA3 0.164 4.103 3.960 -0.034 0.000 0.278 5 G C 0.600 175.526 174.900 0.045 0.000 1.145 5 G CA 0.355 45.474 45.100 0.032 0.000 1.097 5 G HN 0.317 nan 8.290 nan 0.000 0.430 6 T N 1.582 116.185 114.554 0.080 0.000 2.985 6 T HA 0.358 4.688 4.350 -0.034 0.000 0.254 6 T C 1.297 176.159 174.700 0.271 0.000 1.021 6 T CA 0.722 62.925 62.100 0.172 0.000 0.957 6 T CB -0.122 68.840 68.868 0.156 0.000 1.047 6 T HN 0.630 nan 8.240 nan 0.000 0.511 7 G N 0.013 108.915 108.800 0.169 0.000 2.471 7 G HA2 0.562 4.502 3.960 -0.034 0.000 0.332 7 G HA3 0.562 4.502 3.960 -0.034 0.000 0.332 7 G C -1.415 173.600 174.900 0.191 0.000 1.176 7 G CA -0.641 44.589 45.100 0.217 0.000 0.949 7 G HN 0.244 nan 8.290 nan 0.000 0.488 8 F N 2.051 122.021 119.950 0.035 0.000 2.584 8 F HA 0.397 4.905 4.527 -0.031 0.000 0.328 8 F C -1.453 174.343 175.800 -0.006 0.000 1.407 8 F CA -2.136 55.898 58.000 0.057 0.000 1.145 8 F CB 1.854 40.906 39.000 0.086 0.000 1.440 8 F HN 0.285 nan 8.300 nan 0.000 0.580 9 P HA 0.038 nan 4.420 nan 0.000 0.249 9 P C 0.015 177.032 177.300 -0.472 0.000 1.241 9 P CA 0.304 63.167 63.100 -0.395 0.000 0.781 9 P CB -0.331 31.122 31.700 -0.411 0.000 1.088 10 F N 1.057 120.737 119.950 -0.449 0.000 2.440 10 F HA 0.112 4.616 4.527 -0.038 0.000 0.323 10 F C 1.246 176.895 175.800 -0.251 0.000 1.192 10 F CA -0.190 57.579 58.000 -0.385 0.000 1.252 10 F CB -0.026 38.627 39.000 -0.579 0.000 1.214 10 F HN -0.235 nan 8.300 nan 0.000 0.578 11 D N 2.299 122.694 120.400 -0.008 0.000 2.383 11 D HA 0.131 4.750 4.640 -0.034 0.000 0.252 11 D C -2.240 173.871 176.300 -0.315 0.000 1.166 11 D CA -1.220 52.670 54.000 -0.184 0.000 0.879 11 D CB 0.558 41.220 40.800 -0.230 0.000 1.164 11 D HN 0.105 nan 8.370 nan 0.000 0.462 12 P HA 0.043 nan 4.420 nan 0.000 0.249 12 P C -0.417 176.627 177.300 -0.426 0.000 1.737 12 P CA 0.128 63.109 63.100 -0.197 0.000 1.128 12 P CB -0.100 31.571 31.700 -0.049 0.000 1.942 13 H N 1.855 120.646 119.070 -0.466 0.000 2.482 13 H HA 0.323 4.859 4.556 -0.034 0.000 0.344 13 H C -0.424 174.373 175.328 -0.884 0.000 1.151 13 H CA 0.285 55.929 56.048 -0.673 0.000 1.300 13 H CB 0.925 30.028 29.762 -1.099 0.000 1.494 13 H HN 0.266 nan 8.280 nan 0.000 0.542 14 Y N 0.300 120.597 120.300 -0.004 0.000 2.307 14 Y HA 0.172 4.703 4.550 -0.031 0.000 0.323 14 Y C -0.038 176.053 175.900 0.318 0.000 1.100 14 Y CA -0.479 57.728 58.100 0.178 0.000 1.140 14 Y CB 1.534 40.089 38.460 0.158 0.000 1.159 14 Y HN 0.340 nan 8.280 nan 0.000 0.436 15 V N 2.952 123.254 119.914 0.646 0.000 3.109 15 V HA 0.535 4.635 4.120 -0.034 0.000 0.317 15 V C -0.377 175.931 176.094 0.356 0.000 1.074 15 V CA -0.399 62.165 62.300 0.439 0.000 1.033 15 V CB 1.819 33.825 31.823 0.306 0.000 1.111 15 V HN 0.698 nan 8.190 nan 0.000 0.458 16 E N 1.965 122.307 120.200 0.236 0.000 2.179 16 E HA 0.571 4.901 4.350 -0.034 0.000 0.275 16 E C -1.612 175.096 176.600 0.180 0.000 0.945 16 E CA -0.352 56.168 56.400 0.199 0.000 0.792 16 E CB 2.001 31.782 29.700 0.136 0.000 1.125 16 E HN 0.543 nan 8.360 nan 0.000 0.397 17 V N 3.152 123.191 119.914 0.207 0.000 2.612 17 V HA 0.201 4.301 4.120 -0.034 0.000 0.301 17 V C 0.453 176.610 176.094 0.106 0.000 1.059 17 V CA -0.914 61.492 62.300 0.176 0.000 0.886 17 V CB 1.340 33.345 31.823 0.302 0.000 1.007 17 V HN 0.769 nan 8.190 nan 0.000 0.426 18 L N 3.827 125.033 121.223 -0.027 0.000 3.941 18 L HA -0.252 4.068 4.340 -0.034 0.000 0.455 18 L C 1.303 178.194 176.870 0.035 0.000 1.179 18 L CA 0.888 55.677 54.840 -0.085 0.000 0.782 18 L CB -1.466 40.383 42.059 -0.350 0.000 1.679 18 L HN 1.417 nan 8.230 nan 0.000 0.871 19 G N -0.700 108.140 108.800 0.066 0.000 2.246 19 G HA2 -0.220 3.720 3.960 -0.034 0.000 0.273 19 G HA3 -0.220 3.720 3.960 -0.034 0.000 0.273 19 G C -0.019 174.954 174.900 0.120 0.000 1.055 19 G CA 0.494 45.642 45.100 0.081 0.000 0.851 19 G HN 0.504 nan 8.290 nan 0.000 0.500 20 E N -0.914 119.387 120.200 0.168 0.000 2.363 20 E HA 0.271 4.601 4.350 -0.034 0.000 0.281 20 E C -0.073 176.654 176.600 0.211 0.000 0.953 20 E CA -0.822 55.693 56.400 0.192 0.000 0.778 20 E CB 1.179 31.053 29.700 0.291 0.000 1.220 20 E HN 0.360 nan 8.360 nan 0.000 0.431 21 R N 2.038 122.639 120.500 0.168 0.000 2.340 21 R HA 0.455 4.775 4.340 -0.034 0.000 0.300 21 R C 0.011 176.488 176.300 0.294 0.000 1.069 21 R CA 0.045 56.273 56.100 0.213 0.000 0.984 21 R CB 0.725 31.089 30.300 0.107 0.000 1.003 21 R HN 0.365 nan 8.270 nan 0.000 0.459 22 M N 2.591 122.441 119.600 0.415 0.000 2.151 22 M HA 0.148 4.608 4.480 -0.034 0.000 0.290 22 M C -0.681 175.940 176.300 0.535 0.000 0.965 22 M CA -0.840 54.715 55.300 0.426 0.000 0.930 22 M CB 1.888 34.714 32.600 0.377 0.000 1.560 22 M HN 0.582 nan 8.290 nan 0.000 0.438 23 H N 3.381 122.658 119.070 0.344 0.000 2.690 23 H HA 0.478 5.015 4.556 -0.032 0.000 0.365 23 H C -1.504 173.902 175.328 0.129 0.000 1.142 23 H CA 0.506 56.559 56.048 0.008 0.000 1.417 23 H CB 0.641 30.384 29.762 -0.032 0.000 1.446 23 H HN 0.523 nan 8.280 nan 0.000 0.599 24 Y N -0.269 119.593 120.300 -0.731 0.000 2.713 24 Y HA 0.521 5.049 4.550 -0.036 0.000 0.335 24 Y C -2.161 173.468 175.900 -0.451 0.000 1.222 24 Y CA -1.361 56.480 58.100 -0.432 0.000 1.061 24 Y CB 0.318 38.802 38.460 0.041 0.000 1.314 24 Y HN 0.402 nan 8.280 nan 0.000 0.453 25 V N 2.042 121.960 119.914 0.006 0.000 2.448 25 V HA 0.435 4.534 4.120 -0.034 0.000 0.295 25 V C -1.362 174.840 176.094 0.179 0.000 1.025 25 V CA -0.288 61.984 62.300 -0.046 0.000 0.859 25 V CB 1.368 33.000 31.823 -0.318 0.000 0.988 25 V HN 0.755 nan 8.190 nan 0.000 0.431 26 D N 4.041 124.574 120.400 0.222 0.000 2.549 26 D HA 0.680 5.300 4.640 -0.034 0.000 0.251 26 D C -1.159 175.231 176.300 0.151 0.000 1.153 26 D CA -0.072 54.031 54.000 0.172 0.000 0.861 26 D CB 1.849 42.704 40.800 0.092 0.000 1.207 26 D HN 0.278 nan 8.370 nan 0.000 0.543 27 V N 2.057 122.040 119.914 0.116 0.000 3.012 27 V HA 0.983 5.083 4.120 -0.034 0.000 0.307 27 V C 0.410 176.562 176.094 0.096 0.000 1.166 27 V CA -0.172 62.201 62.300 0.121 0.000 0.974 27 V CB 1.471 33.390 31.823 0.161 0.000 1.040 27 V HN 0.915 nan 8.190 nan 0.000 0.428 28 G N 4.153 113.001 108.800 0.079 0.000 2.440 28 G HA2 0.097 4.037 3.960 -0.034 0.000 0.684 28 G HA3 0.097 4.037 3.960 -0.034 0.000 0.684 28 G C -2.542 172.381 174.900 0.038 0.000 1.309 28 G CA -0.164 44.977 45.100 0.068 0.000 0.931 28 G HN 0.548 nan 8.290 nan 0.000 0.612 29 P HA -0.088 nan 4.420 nan 0.000 0.216 29 P C 1.130 178.426 177.300 -0.007 0.000 1.154 29 P CA 1.732 64.830 63.100 -0.004 0.000 0.865 29 P CB 0.044 31.724 31.700 -0.033 0.000 0.789 30 R N -1.264 119.230 120.500 -0.010 0.000 3.179 30 R HA -0.081 4.239 4.340 -0.034 0.000 0.340 30 R C -0.715 175.567 176.300 -0.030 0.000 1.068 30 R CA 0.834 56.924 56.100 -0.017 0.000 0.790 30 R CB -1.919 28.373 30.300 -0.013 0.000 1.625 30 R HN 0.455 nan 8.270 nan 0.000 0.451 31 D N -3.019 117.358 120.400 -0.038 0.000 4.823 31 D HA 0.393 5.013 4.640 -0.034 0.000 0.357 31 D C 0.715 176.974 176.300 -0.068 0.000 1.752 31 D CA -0.037 53.934 54.000 -0.047 0.000 1.000 31 D CB -0.714 40.058 40.800 -0.047 0.000 1.515 31 D HN 0.172 nan 8.370 nan 0.000 0.670 32 G N -0.229 108.520 108.800 -0.084 0.000 2.594 32 G HA2 -0.100 3.839 3.960 -0.034 0.000 0.297 32 G HA3 -0.100 3.839 3.960 -0.034 0.000 0.297 32 G C 0.057 174.927 174.900 -0.050 0.000 1.273 32 G CA 0.557 45.594 45.100 -0.105 0.000 0.974 32 G HN 1.000 nan 8.290 nan 0.000 0.552 33 T N 3.826 118.373 114.554 -0.012 0.000 2.756 33 T HA 0.606 4.936 4.350 -0.034 0.000 0.290 33 T C -2.130 172.606 174.700 0.060 0.000 0.985 33 T CA -0.837 61.276 62.100 0.023 0.000 0.955 33 T CB 1.252 70.133 68.868 0.021 0.000 0.930 33 T HN 0.545 nan 8.240 nan 0.000 0.451 34 P HA 0.139 nan 4.420 nan 0.000 0.268 34 P C -0.720 176.558 177.300 -0.037 0.000 1.205 34 P CA -0.234 62.867 63.100 0.003 0.000 0.771 34 P CB 0.587 32.264 31.700 -0.040 0.000 0.858 35 V N 4.581 124.474 119.914 -0.036 0.000 2.383 35 V HA 0.137 4.237 4.120 -0.034 0.000 0.275 35 V C 0.494 176.446 176.094 -0.236 0.000 1.036 35 V CA -0.563 61.621 62.300 -0.192 0.000 0.889 35 V CB 0.936 32.627 31.823 -0.220 0.000 0.985 35 V HN 0.377 nan 8.190 nan 0.000 0.459 36 L N 6.589 127.600 121.223 -0.354 0.000 2.255 36 L HA 0.551 4.871 4.340 -0.034 0.000 0.289 36 L C -0.663 175.886 176.870 -0.534 0.000 1.046 36 L CA 0.020 54.683 54.840 -0.294 0.000 0.816 36 L CB 0.513 42.412 42.059 -0.267 0.000 1.197 36 L HN 0.436 nan 8.230 nan 0.000 0.427 37 F N 5.913 125.611 119.950 -0.420 0.000 2.371 37 F HA 0.416 4.917 4.527 -0.042 0.000 0.363 37 F C -0.049 175.516 175.800 -0.392 0.000 1.122 37 F CA -0.505 57.001 58.000 -0.823 0.000 1.129 37 F CB 0.516 38.687 39.000 -1.383 0.000 1.173 37 F HN 0.171 nan 8.300 nan 0.000 0.489 38 L N 4.696 125.906 121.223 -0.021 0.000 2.277 38 L HA 0.390 4.710 4.340 -0.034 0.000 0.284 38 L C 0.182 177.439 176.870 0.645 0.000 1.028 38 L CA -0.973 54.022 54.840 0.259 0.000 0.835 38 L CB 0.466 42.569 42.059 0.072 0.000 1.215 38 L HN 0.675 nan 8.230 nan 0.000 0.425 39 H N 1.170 120.666 119.070 0.709 0.000 2.660 39 H HA 0.642 5.177 4.556 -0.035 0.000 0.374 39 H C 0.375 175.885 175.328 0.303 0.000 1.291 39 H CA -0.033 56.337 56.048 0.537 0.000 1.437 39 H CB 1.092 31.051 29.762 0.329 0.000 1.509 39 H HN 0.538 nan 8.280 nan 0.000 0.614 40 G N 0.049 108.909 108.800 0.100 0.000 3.175 40 G HA2 0.161 4.101 3.960 -0.034 0.000 0.153 40 G HA3 0.161 4.101 3.960 -0.034 0.000 0.153 40 G C -0.837 174.030 174.900 -0.055 0.000 1.216 40 G CA -0.837 44.200 45.100 -0.104 0.000 0.943 40 G HN 0.808 nan 8.290 nan 0.000 0.611 41 N N 0.800 119.481 118.700 -0.030 0.000 2.362 41 N HA 0.543 5.263 4.740 -0.034 0.000 0.298 41 N C -2.673 173.028 175.510 0.319 0.000 1.048 41 N CA -2.112 50.940 53.050 0.004 0.000 0.858 41 N CB 2.643 40.958 38.487 -0.286 0.000 1.218 41 N HN 0.077 nan 8.380 nan 0.000 0.488 42 P HA 0.239 nan 4.420 nan 0.000 0.202 42 P C -0.643 176.819 177.300 0.270 0.000 1.869 42 P CA -0.258 62.916 63.100 0.124 0.000 1.017 42 P CB 0.083 31.781 31.700 -0.003 0.000 1.848 43 T N -1.542 113.282 114.554 0.449 0.000 3.030 43 T HA 0.765 5.095 4.350 -0.034 0.000 0.274 43 T C 0.486 175.291 174.700 0.174 0.000 1.187 43 T CA -0.341 62.059 62.100 0.500 0.000 0.949 43 T CB 0.273 69.432 68.868 0.485 0.000 2.268 43 T HN 0.379 nan 8.240 nan 0.000 0.554 44 S N -1.009 114.386 115.700 -0.510 0.000 2.621 44 S HA 0.228 4.678 4.470 -0.034 0.000 0.271 44 S C 1.079 175.358 174.600 -0.536 0.000 1.131 44 S CA -0.037 57.520 58.200 -1.072 0.000 0.962 44 S CB 0.074 63.047 63.200 -0.380 0.000 1.199 44 S HN 0.995 nan 8.310 nan 0.000 0.474 45 S N 0.114 115.684 115.700 -0.217 0.000 2.419 45 S HA -0.130 4.319 4.470 -0.034 0.000 0.233 45 S C 1.432 176.066 174.600 0.056 0.000 1.016 45 S CA 1.377 59.629 58.200 0.087 0.000 0.974 45 S CB -1.054 62.328 63.200 0.303 0.000 0.786 45 S HN 0.735 nan 8.310 nan 0.000 0.492 46 Y N 2.017 122.057 120.300 -0.434 0.000 2.298 46 Y HA -0.100 4.431 4.550 -0.031 0.000 0.287 46 Y C 2.027 177.791 175.900 -0.227 0.000 1.164 46 Y CA 0.912 58.688 58.100 -0.539 0.000 1.229 46 Y CB -0.387 37.476 38.460 -0.994 0.000 0.977 46 Y HN 0.296 nan 8.280 nan 0.000 0.538 47 L N -1.033 120.096 121.223 -0.157 0.000 2.056 47 L HA -0.136 4.183 4.340 -0.034 0.000 0.207 47 L C 1.171 177.795 176.870 -0.409 0.000 1.078 47 L CA 1.801 56.498 54.840 -0.239 0.000 0.749 47 L CB -0.751 41.091 42.059 -0.361 0.000 0.901 47 L HN 0.280 nan 8.230 nan 0.000 0.433 48 W N 0.504 121.773 121.300 -0.052 0.000 3.400 48 W HA 0.171 4.815 4.660 -0.027 0.000 0.347 48 W C 2.199 178.572 176.519 -0.244 0.000 1.218 48 W CA -0.179 57.057 57.345 -0.181 0.000 1.837 48 W CB -0.179 29.095 29.460 -0.310 0.000 1.067 48 W HN 0.122 nan 8.180 nan 0.000 0.701 49 R N 0.777 121.276 120.500 -0.001 0.000 2.115 49 R HA -0.042 4.278 4.340 -0.034 0.000 0.226 49 R C 0.766 177.175 176.300 0.182 0.000 1.100 49 R CA 1.292 57.467 56.100 0.125 0.000 0.980 49 R CB -0.676 29.742 30.300 0.196 0.000 0.875 49 R HN 0.198 nan 8.270 nan 0.000 0.445 50 N N 0.355 119.092 118.700 0.061 0.000 2.299 50 N HA 0.069 4.789 4.740 -0.034 0.000 0.187 50 N C 1.557 177.152 175.510 0.141 0.000 1.099 50 N CA 0.340 53.444 53.050 0.090 0.000 0.867 50 N CB 0.310 38.826 38.487 0.049 0.000 0.974 50 N HN 0.213 nan 8.380 nan 0.000 0.477 51 I N 1.110 121.742 120.570 0.103 0.000 2.339 51 I HA -0.011 4.139 4.170 -0.034 0.000 0.245 51 I C 2.148 178.325 176.117 0.099 0.000 1.096 51 I CA 0.454 61.821 61.300 0.112 0.000 1.408 51 I CB -0.052 38.043 38.000 0.159 0.000 1.092 51 I HN -0.077 nan 8.210 nan 0.000 0.423 52 I N 1.021 121.536 120.570 -0.092 0.000 2.248 52 I HA -0.239 3.911 4.170 -0.034 0.000 0.248 52 I C -0.555 175.604 176.117 0.070 0.000 1.107 52 I CA 1.588 62.777 61.300 -0.185 0.000 1.373 52 I CB -1.327 36.434 38.000 -0.398 0.000 1.055 52 I HN 0.209 nan 8.210 nan 0.000 0.418 53 P HA -0.145 nan 4.420 nan 0.000 0.223 53 P C 1.389 178.715 177.300 0.044 0.000 1.151 53 P CA 1.362 64.509 63.100 0.078 0.000 0.787 53 P CB -0.213 31.497 31.700 0.016 0.000 0.788 54 H N -1.175 117.934 119.070 0.065 0.000 2.457 54 H HA -0.012 4.520 4.556 -0.039 0.000 0.294 54 H C 1.525 176.914 175.328 0.102 0.000 1.064 54 H CA 1.150 57.245 56.048 0.078 0.000 1.330 54 H CB 0.006 29.819 29.762 0.084 0.000 1.395 54 H HN 0.057 nan 8.280 nan 0.000 0.541 55 V N 0.037 120.090 119.914 0.232 0.000 2.795 55 V HA 0.047 4.146 4.120 -0.034 0.000 0.243 55 V C 2.681 178.895 176.094 0.202 0.000 1.069 55 V CA 0.911 63.343 62.300 0.219 0.000 1.089 55 V CB -0.406 31.578 31.823 0.269 0.000 0.756 55 V HN 0.335 nan 8.190 nan 0.000 0.471 56 A N 1.021 123.936 122.820 0.158 0.000 1.978 56 A HA -0.119 4.181 4.320 -0.034 0.000 0.220 56 A C 0.425 178.074 177.584 0.109 0.000 1.170 56 A CA 1.931 54.048 52.037 0.134 0.000 0.636 56 A CB -1.806 17.259 19.000 0.107 0.000 0.810 56 A HN 0.513 nan 8.150 nan 0.000 0.448 57 P HA -0.180 nan 4.420 nan 0.000 0.218 57 P C 1.586 178.930 177.300 0.074 0.000 1.146 57 P CA 2.187 65.327 63.100 0.067 0.000 0.820 57 P CB 0.013 31.749 31.700 0.061 0.000 0.778 58 S N -4.473 111.307 115.700 0.133 0.000 2.741 58 S HA 0.116 4.566 4.470 -0.034 0.000 0.245 58 S C 0.586 175.182 174.600 -0.005 0.000 1.083 58 S CA -0.278 57.980 58.200 0.098 0.000 0.873 58 S CB -0.371 62.960 63.200 0.219 0.000 0.814 58 S HN 0.079 nan 8.310 nan 0.000 0.476 59 H N 1.195 120.292 119.070 0.046 0.000 2.676 59 H HA 0.657 5.212 4.556 -0.003 0.000 0.352 59 H C -0.337 175.021 175.328 0.050 0.000 1.193 59 H CA -0.828 55.243 56.048 0.038 0.000 1.243 59 H CB 0.869 30.653 29.762 0.036 0.000 1.751 59 H HN 0.211 nan 8.280 nan 0.000 0.567 60 R N 1.293 121.884 120.500 0.151 0.000 2.216 60 R HA 0.325 4.645 4.340 -0.034 0.000 0.332 60 R C -1.181 175.204 176.300 0.142 0.000 1.056 60 R CA -0.272 55.890 56.100 0.103 0.000 0.901 60 R CB -0.235 30.090 30.300 0.042 0.000 1.039 60 R HN 0.560 nan 8.270 nan 0.000 0.456 61 C N 6.819 126.216 119.300 0.162 0.000 2.273 61 C HA 0.502 4.941 4.460 -0.034 0.000 0.328 61 C C 0.132 175.216 174.990 0.156 0.000 1.275 61 C CA -0.704 58.459 59.018 0.241 0.000 1.704 61 C CB -0.346 27.504 27.740 0.184 0.000 2.326 61 C HN 0.737 nan 8.230 nan 0.000 0.517 62 I N 2.912 123.593 120.570 0.186 0.000 2.465 62 I HA 0.593 4.743 4.170 -0.034 0.000 0.291 62 I C 0.167 176.393 176.117 0.181 0.000 1.014 62 I CA -0.185 61.204 61.300 0.148 0.000 1.093 62 I CB 1.585 39.632 38.000 0.077 0.000 1.267 62 I HN 0.720 nan 8.210 nan 0.000 0.431 63 A N 8.161 131.065 122.820 0.139 0.000 2.815 63 A HA 0.603 4.903 4.320 -0.034 0.000 0.318 63 A C -2.723 174.930 177.584 0.114 0.000 1.186 63 A CA -1.369 50.739 52.037 0.119 0.000 0.754 63 A CB 0.243 19.256 19.000 0.021 0.000 1.151 63 A HN 0.328 nan 8.150 nan 0.000 0.452 64 P HA 0.257 nan 4.420 nan 0.000 0.271 64 P C -0.975 176.371 177.300 0.077 0.000 1.218 64 P CA 0.133 63.142 63.100 -0.152 0.000 0.780 64 P CB 1.069 32.354 31.700 -0.691 0.000 0.901 65 D N 1.914 122.367 120.400 0.089 0.000 2.317 65 D HA 0.299 4.919 4.640 -0.034 0.000 0.234 65 D C 0.525 176.985 176.300 0.266 0.000 1.112 65 D CA -0.289 53.852 54.000 0.235 0.000 0.840 65 D CB 0.278 41.210 40.800 0.220 0.000 1.078 65 D HN 0.225 nan 8.370 nan 0.000 0.486 66 L N 1.992 123.478 121.223 0.438 0.000 2.503 66 L HA -0.053 4.267 4.340 -0.034 0.000 0.287 66 L C 0.886 177.943 176.870 0.311 0.000 1.252 66 L CA -0.263 54.778 54.840 0.336 0.000 0.835 66 L CB 0.186 42.418 42.059 0.289 0.000 1.099 66 L HN 0.327 nan 8.230 nan 0.000 0.516 67 I N 1.627 122.343 120.570 0.244 0.000 2.752 67 I HA 0.126 4.276 4.170 -0.034 0.000 0.287 67 I C 1.225 177.419 176.117 0.128 0.000 1.188 67 I CA 1.389 62.694 61.300 0.009 0.000 1.427 67 I CB 0.598 38.305 38.000 -0.489 0.000 1.365 67 I HN 0.743 nan 8.210 nan 0.000 0.585 68 G N 5.689 114.543 108.800 0.090 0.000 2.220 68 G HA2 -0.299 3.641 3.960 -0.034 0.000 0.269 68 G HA3 -0.299 3.641 3.960 -0.034 0.000 0.269 68 G C 0.425 175.285 174.900 -0.067 0.000 0.977 68 G CA 0.665 45.753 45.100 -0.020 0.000 0.634 68 G HN 0.542 nan 8.290 nan 0.000 0.539 69 M N -0.068 119.584 119.600 0.087 0.000 2.436 69 M HA 0.533 4.993 4.480 -0.034 0.000 0.331 69 M C 1.201 177.539 176.300 0.064 0.000 1.135 69 M CA 0.361 55.750 55.300 0.148 0.000 0.987 69 M CB 1.898 34.740 32.600 0.403 0.000 1.687 69 M HN 1.175 nan 8.290 nan 0.000 0.445 70 G N 2.486 111.232 108.800 -0.091 0.000 2.556 70 G HA2 -0.285 3.655 3.960 -0.034 0.000 0.283 70 G HA3 -0.285 3.655 3.960 -0.034 0.000 0.283 70 G C 0.262 175.082 174.900 -0.133 0.000 1.177 70 G CA 0.144 45.171 45.100 -0.122 0.000 0.978 70 G HN 0.732 nan 8.290 nan 0.000 0.554 71 K N 0.874 121.254 120.400 -0.033 0.000 2.417 71 K HA 0.367 4.667 4.320 -0.034 0.000 0.196 71 K C 1.460 178.156 176.600 0.160 0.000 1.023 71 K CA 0.376 56.658 56.287 -0.008 0.000 1.122 71 K CB 0.182 32.586 32.500 -0.161 0.000 0.850 71 K HN 0.326 nan 8.250 nan 0.000 0.521 72 S N 1.030 116.831 115.700 0.168 0.000 2.632 72 S HA 0.010 4.460 4.470 -0.034 0.000 0.254 72 S C 0.194 174.848 174.600 0.090 0.000 1.291 72 S CA -0.154 58.161 58.200 0.192 0.000 0.974 72 S CB 0.406 63.706 63.200 0.167 0.000 1.016 72 S HN 0.126 nan 8.310 nan 0.000 0.579 73 D N 0.620 121.068 120.400 0.080 0.000 2.312 73 D HA 0.315 4.935 4.640 -0.034 0.000 0.248 73 D C -0.356 175.956 176.300 0.020 0.000 1.086 73 D CA -0.089 53.931 54.000 0.033 0.000 0.948 73 D CB 0.699 41.526 40.800 0.045 0.000 1.162 73 D HN 0.225 nan 8.370 nan 0.000 0.446 74 K N 1.695 122.105 120.400 0.017 0.000 3.016 74 K HA 0.236 4.536 4.320 -0.034 0.000 0.226 74 K C -2.162 174.493 176.600 0.091 0.000 1.245 74 K CA -1.290 55.031 56.287 0.058 0.000 1.174 74 K CB 0.702 33.209 32.500 0.011 0.000 1.572 74 K HN 0.265 nan 8.250 nan 0.000 0.462 75 P HA -0.110 nan 4.420 nan 0.000 0.267 75 P C -0.613 176.679 177.300 -0.013 0.000 1.201 75 P CA 0.033 63.124 63.100 -0.014 0.000 0.775 75 P CB 0.576 32.216 31.700 -0.099 0.000 0.854 76 D N 2.860 123.245 120.400 -0.026 0.000 2.393 76 D HA 0.385 5.005 4.640 -0.034 0.000 0.232 76 D C -0.388 175.841 176.300 -0.118 0.000 1.192 76 D CA -0.373 53.615 54.000 -0.020 0.000 0.882 76 D CB -0.521 40.278 40.800 -0.002 0.000 1.038 76 D HN 0.245 nan 8.370 nan 0.000 0.499 77 L N 0.089 121.171 121.223 -0.235 0.000 2.600 77 L HA 0.542 4.862 4.340 -0.034 0.000 0.257 77 L C 0.243 176.882 176.870 -0.384 0.000 1.048 77 L CA -0.931 53.674 54.840 -0.391 0.000 0.869 77 L CB 1.092 42.826 42.059 -0.543 0.000 1.482 77 L HN -0.060 nan 8.230 nan 0.000 0.408 78 D N -0.430 119.743 120.400 -0.379 0.000 2.219 78 D HA -0.107 4.513 4.640 -0.034 0.000 0.205 78 D C -0.249 175.870 176.300 -0.302 0.000 0.970 78 D CA 1.983 55.741 54.000 -0.403 0.000 0.851 78 D CB -0.125 40.184 40.800 -0.820 0.000 0.943 78 D HN 0.602 nan 8.370 nan 0.000 0.488 79 Y N -1.352 118.712 120.300 -0.393 0.000 3.380 79 Y HA -0.240 4.289 4.550 -0.034 0.000 0.211 79 Y C 0.539 176.245 175.900 -0.322 0.000 1.394 79 Y CA -0.527 57.361 58.100 -0.352 0.000 1.479 79 Y CB -2.644 35.630 38.460 -0.309 0.000 1.483 79 Y HN -0.145 nan 8.280 nan 0.000 0.566 80 F N -0.522 119.414 119.950 -0.023 0.000 2.142 80 F HA 0.012 4.518 4.527 -0.034 0.000 0.262 80 F C 1.735 177.566 175.800 0.050 0.000 1.157 80 F CA 0.948 58.957 58.000 0.015 0.000 1.267 80 F CB -0.411 38.622 39.000 0.055 0.000 1.637 80 F HN 0.081 nan 8.300 nan 0.000 0.484 81 F N 0.019 120.106 119.950 0.228 0.000 2.656 81 F HA 0.076 4.582 4.527 -0.034 0.000 0.291 81 F C 1.930 177.881 175.800 0.252 0.000 1.122 81 F CA 0.744 58.845 58.000 0.167 0.000 1.427 81 F CB -0.258 38.829 39.000 0.145 0.000 1.125 81 F HN 0.321 nan 8.300 nan 0.000 0.583 82 D N 0.247 120.766 120.400 0.197 0.000 2.194 82 D HA -0.140 4.480 4.640 -0.034 0.000 0.204 82 D C 1.269 177.611 176.300 0.071 0.000 0.964 82 D CA 0.989 55.046 54.000 0.095 0.000 0.846 82 D CB 0.053 40.940 40.800 0.146 0.000 0.962 82 D HN 0.299 nan 8.370 nan 0.000 0.490 83 D N 0.255 120.713 120.400 0.098 0.000 2.133 83 D HA -0.172 4.448 4.640 -0.034 0.000 0.195 83 D C 1.905 178.252 176.300 0.077 0.000 0.997 83 D CA 1.054 55.084 54.000 0.050 0.000 0.840 83 D CB -0.308 40.415 40.800 -0.129 0.000 0.947 83 D HN 0.426 nan 8.370 nan 0.000 0.452 84 H N 0.117 119.211 119.070 0.040 0.000 2.317 84 H HA 0.013 4.549 4.556 -0.034 0.000 0.304 84 H C 2.512 177.848 175.328 0.012 0.000 1.067 84 H CA 0.598 56.679 56.048 0.054 0.000 1.352 84 H CB -0.278 29.496 29.762 0.020 0.000 1.398 84 H HN -0.044 nan 8.280 nan 0.000 0.510 85 V N 1.440 121.326 119.914 -0.047 0.000 2.252 85 V HA -0.360 3.740 4.120 -0.034 0.000 0.255 85 V C 2.679 178.818 176.094 0.076 0.000 1.071 85 V CA 2.175 64.459 62.300 -0.026 0.000 1.050 85 V CB -0.575 31.212 31.823 -0.060 0.000 0.654 85 V HN 0.340 nan 8.190 nan 0.000 0.448 86 R N -1.517 119.025 120.500 0.071 0.000 2.070 86 R HA -0.170 4.150 4.340 -0.034 0.000 0.232 86 R C 2.355 178.654 176.300 -0.001 0.000 1.138 86 R CA 2.279 58.389 56.100 0.017 0.000 0.936 86 R CB -0.488 29.795 30.300 -0.029 0.000 0.839 86 R HN 0.562 nan 8.270 nan 0.000 0.429 87 Y N 0.391 120.718 120.300 0.046 0.000 2.224 87 Y HA -0.244 4.285 4.550 -0.035 0.000 0.289 87 Y C 2.111 178.084 175.900 0.121 0.000 1.146 87 Y CA 1.007 59.153 58.100 0.076 0.000 1.182 87 Y CB -0.208 38.284 38.460 0.053 0.000 0.983 87 Y HN 0.102 nan 8.280 nan 0.000 0.524 88 L N 0.446 121.812 121.223 0.239 0.000 1.961 88 L HA -0.238 4.082 4.340 -0.034 0.000 0.210 88 L C 1.719 178.697 176.870 0.180 0.000 1.072 88 L CA 2.011 56.953 54.840 0.171 0.000 0.749 88 L CB -1.097 41.022 42.059 0.099 0.000 0.889 88 L HN 0.093 nan 8.230 nan 0.000 0.432 89 D N -0.487 120.009 120.400 0.161 0.000 2.239 89 D HA -0.209 4.411 4.640 -0.034 0.000 0.202 89 D C 2.045 178.423 176.300 0.129 0.000 0.993 89 D CA 1.443 55.558 54.000 0.192 0.000 0.874 89 D CB -0.143 40.758 40.800 0.170 0.000 0.922 89 D HN 0.513 nan 8.370 nan 0.000 0.464 90 A N -0.468 122.407 122.820 0.092 0.000 1.903 90 A HA 0.004 4.304 4.320 -0.034 0.000 0.213 90 A C 1.979 179.612 177.584 0.082 0.000 1.185 90 A CA 0.381 52.444 52.037 0.043 0.000 0.628 90 A CB -0.783 18.190 19.000 -0.044 0.000 0.830 90 A HN 0.234 nan 8.150 nan 0.000 0.446 91 F N 1.170 121.118 119.950 -0.003 0.000 2.046 91 F HA -0.231 4.274 4.527 -0.036 0.000 0.297 91 F C 1.967 177.714 175.800 -0.088 0.000 1.123 91 F CA 2.112 60.098 58.000 -0.024 0.000 1.199 91 F CB -0.406 38.597 39.000 0.004 0.000 0.972 91 F HN 0.183 nan 8.300 nan 0.000 0.474 92 I N 0.406 120.987 120.570 0.019 0.000 2.145 92 I HA -0.357 3.793 4.170 -0.034 0.000 0.244 92 I C 2.322 178.339 176.117 -0.166 0.000 1.075 92 I CA 1.684 62.894 61.300 -0.150 0.000 1.332 92 I CB -0.596 37.316 38.000 -0.147 0.000 1.033 92 I HN 0.226 nan 8.210 nan 0.000 0.410 93 E N 0.772 120.935 120.200 -0.062 0.000 2.107 93 E HA -0.127 4.203 4.350 -0.034 0.000 0.191 93 E C 2.324 178.851 176.600 -0.121 0.000 0.982 93 E CA 1.314 57.681 56.400 -0.055 0.000 0.809 93 E CB -0.544 29.154 29.700 -0.004 0.000 0.756 93 E HN 0.520 nan 8.360 nan 0.000 0.459 94 A N 1.430 124.155 122.820 -0.160 0.000 1.883 94 A HA -0.142 4.158 4.320 -0.034 0.000 0.217 94 A C 2.221 179.629 177.584 -0.293 0.000 1.186 94 A CA 1.201 53.124 52.037 -0.190 0.000 0.624 94 A CB -0.744 18.160 19.000 -0.160 0.000 0.822 94 A HN 0.232 nan 8.150 nan 0.000 0.444 95 L N -0.468 120.456 121.223 -0.500 0.000 2.610 95 L HA 0.069 4.388 4.340 -0.034 0.000 0.232 95 L C 1.671 178.372 176.870 -0.280 0.000 1.149 95 L CA 0.373 54.922 54.840 -0.484 0.000 0.872 95 L CB -0.925 40.688 42.059 -0.745 0.000 0.992 95 L HN 0.602 nan 8.230 nan 0.000 0.447 96 G N 1.784 110.462 108.800 -0.204 0.000 2.361 96 G HA2 -0.296 3.644 3.960 -0.034 0.000 0.294 96 G HA3 -0.296 3.644 3.960 -0.034 0.000 0.294 96 G C 0.228 175.063 174.900 -0.109 0.000 1.004 96 G CA 0.570 45.597 45.100 -0.122 0.000 0.870 96 G HN 0.436 nan 8.290 nan 0.000 0.510 97 L N -3.414 117.726 121.223 -0.140 0.000 2.349 97 L HA 0.777 5.097 4.340 -0.034 0.000 0.275 97 L C 0.817 177.668 176.870 -0.032 0.000 1.115 97 L CA -0.611 54.167 54.840 -0.104 0.000 0.820 97 L CB 0.633 42.603 42.059 -0.149 0.000 1.135 97 L HN 0.202 nan 8.230 nan 0.000 0.445 98 E N 1.918 122.115 120.200 -0.004 0.000 2.066 98 E HA 0.118 4.448 4.350 -0.034 0.000 0.207 98 E C -0.366 176.291 176.600 0.095 0.000 0.937 98 E CA -0.080 56.346 56.400 0.044 0.000 0.906 98 E CB 0.085 29.797 29.700 0.018 0.000 0.986 98 E HN 0.797 nan 8.360 nan 0.000 0.490 99 E N 1.967 122.205 120.200 0.063 0.000 2.313 99 E HA 0.351 4.681 4.350 -0.034 0.000 0.272 99 E C -0.365 176.262 176.600 0.044 0.000 1.038 99 E CA -0.457 55.993 56.400 0.084 0.000 0.863 99 E CB 2.051 31.784 29.700 0.054 0.000 1.060 99 E HN 0.104 nan 8.360 nan 0.000 0.402 100 V N -1.139 118.809 119.914 0.057 0.000 3.130 100 V HA 0.603 4.703 4.120 -0.034 0.000 0.310 100 V C -0.452 175.634 176.094 -0.014 0.000 1.158 100 V CA -1.037 61.251 62.300 -0.020 0.000 1.029 100 V CB 1.790 33.541 31.823 -0.120 0.000 1.057 100 V HN 0.481 nan 8.190 nan 0.000 0.436 101 V N 2.745 122.617 119.914 -0.070 0.000 2.612 101 V HA 0.553 4.653 4.120 -0.034 0.000 0.301 101 V C -0.147 175.860 176.094 -0.145 0.000 1.046 101 V CA -0.560 61.694 62.300 -0.076 0.000 0.946 101 V CB 1.482 33.228 31.823 -0.129 0.000 1.003 101 V HN 0.777 nan 8.190 nan 0.000 0.459 102 L N 4.125 125.288 121.223 -0.100 0.000 2.325 102 L HA 0.597 4.917 4.340 -0.034 0.000 0.281 102 L C -0.955 175.745 176.870 -0.282 0.000 1.004 102 L CA -0.710 53.996 54.840 -0.224 0.000 0.823 102 L CB 1.985 43.945 42.059 -0.165 0.000 1.236 102 L HN 0.360 nan 8.230 nan 0.000 0.415 103 V N 5.255 124.847 119.914 -0.537 0.000 2.326 103 V HA 0.477 4.577 4.120 -0.034 0.000 0.281 103 V C -0.031 175.768 176.094 -0.491 0.000 1.015 103 V CA -0.429 61.523 62.300 -0.580 0.000 0.823 103 V CB 1.367 32.561 31.823 -1.049 0.000 1.009 103 V HN 0.597 nan 8.190 nan 0.000 0.436 104 I N 0.810 121.290 120.570 -0.151 0.000 2.582 104 I HA 0.640 4.789 4.170 -0.034 0.000 0.292 104 I C -0.252 176.085 176.117 0.365 0.000 1.066 104 I CA -0.586 60.759 61.300 0.074 0.000 1.053 104 I CB 2.178 40.094 38.000 -0.138 0.000 1.241 104 I HN 0.647 nan 8.210 nan 0.000 0.421 105 H N 4.274 123.595 119.070 0.418 0.000 3.547 105 H HA 0.144 4.680 4.556 -0.034 0.000 0.202 105 H C 0.406 175.851 175.328 0.195 0.000 1.614 105 H CA 0.077 56.308 56.048 0.306 0.000 1.663 105 H CB 1.134 31.026 29.762 0.216 0.000 1.038 105 H HN 0.917 nan 8.280 nan 0.000 0.903 106 D N 0.278 120.170 120.400 -0.846 0.000 1.888 106 D HA -0.288 4.332 4.640 -0.034 0.000 0.284 106 D C 1.607 177.811 176.300 -0.159 0.000 1.384 106 D CA 1.412 55.081 54.000 -0.551 0.000 1.146 106 D CB -0.806 39.595 40.800 -0.665 0.000 2.055 106 D HN 0.616 nan 8.370 nan 0.000 0.666 107 W N 0.589 121.756 121.300 -0.222 0.000 2.538 107 W HA 0.072 4.711 4.660 -0.035 0.000 0.254 107 W C 2.515 178.992 176.519 -0.069 0.000 1.249 107 W CA 0.667 57.892 57.345 -0.201 0.000 1.253 107 W CB -0.235 28.810 29.460 -0.691 0.000 1.130 107 W HN 0.406 nan 8.180 nan 0.000 0.618 108 G N -0.829 108.064 108.800 0.154 0.000 2.598 108 G HA2 -0.218 3.722 3.960 -0.034 0.000 0.215 108 G HA3 -0.218 3.722 3.960 -0.034 0.000 0.215 108 G C 1.439 176.433 174.900 0.157 0.000 1.131 108 G CA 1.187 46.387 45.100 0.166 0.000 0.785 108 G HN 0.317 nan 8.290 nan 0.000 0.539 109 S N -0.018 115.781 115.700 0.166 0.000 2.483 109 S HA 0.412 4.862 4.470 -0.034 0.000 0.221 109 S C 2.494 177.207 174.600 0.189 0.000 1.030 109 S CA 0.932 59.163 58.200 0.051 0.000 0.925 109 S CB 0.055 63.401 63.200 0.242 0.000 0.795 109 S HN 0.377 nan 8.310 nan 0.000 0.511 110 A N 2.520 125.566 122.820 0.375 0.000 1.877 110 A HA 0.122 4.422 4.320 -0.034 0.000 0.216 110 A C 2.221 180.222 177.584 0.694 0.000 1.186 110 A CA 1.460 53.841 52.037 0.574 0.000 0.620 110 A CB -0.907 18.480 19.000 0.644 0.000 0.822 110 A HN 0.513 nan 8.150 nan 0.000 0.443 111 L N -0.742 120.859 121.223 0.629 0.000 2.005 111 L HA -0.062 4.258 4.340 -0.034 0.000 0.207 111 L C 2.915 179.958 176.870 0.288 0.000 1.072 111 L CA 1.113 56.231 54.840 0.463 0.000 0.744 111 L CB -1.147 41.080 42.059 0.279 0.000 0.895 111 L HN 0.460 nan 8.230 nan 0.000 0.433 112 G N 0.249 109.108 108.800 0.099 0.000 2.553 112 G HA2 -0.318 3.622 3.960 -0.034 0.000 0.218 112 G HA3 -0.318 3.622 3.960 -0.034 0.000 0.218 112 G C 1.352 176.201 174.900 -0.084 0.000 1.195 112 G CA 1.123 46.174 45.100 -0.081 0.000 0.779 112 G HN 0.202 nan 8.290 nan 0.000 0.577 113 F N -0.006 119.868 119.950 -0.128 0.000 2.234 113 F HA 0.061 4.569 4.527 -0.032 0.000 0.299 113 F C 2.326 178.007 175.800 -0.199 0.000 1.087 113 F CA 1.242 59.038 58.000 -0.341 0.000 1.340 113 F CB -0.665 37.697 39.000 -1.064 0.000 1.031 113 F HN 0.314 nan 8.300 nan 0.000 0.500 114 H N -2.089 117.037 119.070 0.094 0.000 2.333 114 H HA -0.236 4.299 4.556 -0.034 0.000 0.302 114 H C 2.208 177.612 175.328 0.126 0.000 1.075 114 H CA 1.304 57.519 56.048 0.279 0.000 1.348 114 H CB -0.393 29.676 29.762 0.513 0.000 1.393 114 H HN 0.383 nan 8.280 nan 0.000 0.509 115 W N 1.504 122.777 121.300 -0.046 0.000 2.350 115 W HA -0.184 4.455 4.660 -0.035 0.000 0.289 115 W C 2.457 178.848 176.519 -0.215 0.000 1.215 115 W CA 2.122 59.373 57.345 -0.156 0.000 1.236 115 W CB -0.129 29.280 29.460 -0.084 0.000 1.130 115 W HN 0.269 nan 8.180 nan 0.000 0.541 116 A N 0.179 122.962 122.820 -0.061 0.000 1.898 116 A HA -0.155 4.145 4.320 -0.034 0.000 0.214 116 A C 2.032 179.062 177.584 -0.923 0.000 1.183 116 A CA 1.594 53.430 52.037 -0.336 0.000 0.622 116 A CB -0.935 17.982 19.000 -0.139 0.000 0.824 116 A HN 0.312 nan 8.150 nan 0.000 0.444 117 K N -0.252 119.506 120.400 -1.069 0.000 2.211 117 K HA -0.117 4.183 4.320 -0.034 0.000 0.204 117 K C 1.827 178.012 176.600 -0.691 0.000 1.047 117 K CA 1.345 56.859 56.287 -1.288 0.000 0.935 117 K CB -0.139 32.055 32.500 -0.511 0.000 0.728 117 K HN 0.404 nan 8.250 nan 0.000 0.452 118 R N -0.258 119.911 120.500 -0.551 0.000 2.280 118 R HA 0.128 4.448 4.340 -0.034 0.000 0.195 118 R C 0.201 176.171 176.300 -0.550 0.000 0.935 118 R CA 0.245 56.064 56.100 -0.468 0.000 1.033 118 R CB 0.355 30.370 30.300 -0.475 0.000 0.964 118 R HN 0.155 nan 8.270 nan 0.000 0.489 119 N N -0.221 118.060 118.700 -0.699 0.000 2.628 119 N HA 0.117 4.837 4.740 -0.034 0.000 0.299 119 N C -2.433 172.808 175.510 -0.449 0.000 1.834 119 N CA -0.859 51.749 53.050 -0.736 0.000 0.871 119 N CB 1.602 39.159 38.487 -1.550 0.000 1.377 119 N HN -0.086 nan 8.380 nan 0.000 0.493 120 P HA -0.189 nan 4.420 nan 0.000 0.215 120 P C 1.257 178.601 177.300 0.074 0.000 1.163 120 P CA 1.570 64.682 63.100 0.019 0.000 0.894 120 P CB 0.181 31.971 31.700 0.151 0.000 0.791 121 E N -0.319 119.892 120.200 0.017 0.000 2.438 121 E HA -0.106 4.224 4.350 -0.034 0.000 0.192 121 E C 1.316 177.936 176.600 0.033 0.000 1.110 121 E CA 0.661 57.082 56.400 0.036 0.000 0.893 121 E CB -0.615 29.094 29.700 0.015 0.000 0.990 121 E HN 0.259 nan 8.360 nan 0.000 0.490 122 R N -0.341 120.178 120.500 0.033 0.000 2.419 122 R HA 0.231 4.551 4.340 -0.034 0.000 0.235 122 R C -0.127 176.302 176.300 0.215 0.000 0.899 122 R CA 0.075 56.240 56.100 0.109 0.000 1.048 122 R CB 1.179 31.537 30.300 0.098 0.000 1.182 122 R HN -0.033 nan 8.270 nan 0.000 0.544 123 V N 2.058 122.092 119.914 0.201 0.000 2.320 123 V HA 0.158 4.257 4.120 -0.034 0.000 0.265 123 V C 0.796 176.986 176.094 0.159 0.000 1.048 123 V CA -0.007 62.434 62.300 0.235 0.000 0.865 123 V CB 1.266 33.264 31.823 0.292 0.000 1.043 123 V HN 0.108 nan 8.190 nan 0.000 0.474 124 K N 2.873 123.331 120.400 0.096 0.000 2.418 124 K HA 0.335 4.635 4.320 -0.034 0.000 0.195 124 K C 0.838 177.443 176.600 0.008 0.000 1.035 124 K CA 0.654 56.962 56.287 0.035 0.000 1.003 124 K CB 0.448 32.941 32.500 -0.011 0.000 0.793 124 K HN 0.911 nan 8.250 nan 0.000 0.494 125 G N 0.142 108.984 108.800 0.069 0.000 2.489 125 G HA2 0.396 4.336 3.960 -0.034 0.000 0.291 125 G HA3 0.396 4.336 3.960 -0.034 0.000 0.291 125 G C -1.768 173.324 174.900 0.320 0.000 1.487 125 G CA -0.838 44.362 45.100 0.167 0.000 0.795 125 G HN 0.006 nan 8.290 nan 0.000 0.513 126 I N 1.293 122.146 120.570 0.472 0.000 2.476 126 I HA 0.513 4.663 4.170 -0.034 0.000 0.281 126 I C 0.320 176.458 176.117 0.035 0.000 1.040 126 I CA -0.819 60.614 61.300 0.220 0.000 1.094 126 I CB 1.842 39.925 38.000 0.138 0.000 1.219 126 I HN 0.701 nan 8.210 nan 0.000 0.450 127 A N 6.210 128.987 122.820 -0.071 0.000 2.252 127 A HA 0.709 5.009 4.320 -0.034 0.000 0.309 127 A C -0.123 177.442 177.584 -0.031 0.000 1.285 127 A CA -0.375 51.526 52.037 -0.228 0.000 0.900 127 A CB 0.332 19.226 19.000 -0.175 0.000 1.157 127 A HN 0.893 nan 8.150 nan 0.000 0.536 128 C N 1.889 121.242 119.300 0.089 0.000 3.154 128 C HA 0.978 5.418 4.460 -0.034 0.000 0.312 128 C C -0.608 174.629 174.990 0.412 0.000 1.349 128 C CA -0.849 58.284 59.018 0.192 0.000 1.518 128 C CB 1.306 29.088 27.740 0.070 0.000 1.934 128 C HN 1.280 nan 8.230 nan 0.000 0.462 129 M N -0.434 119.450 119.600 0.473 0.000 2.389 129 M HA 0.426 4.885 4.480 -0.034 0.000 0.291 129 M C -1.045 175.510 176.300 0.426 0.000 1.128 129 M CA -0.046 55.522 55.300 0.447 0.000 0.942 129 M CB 1.550 34.333 32.600 0.305 0.000 1.783 129 M HN 0.868 nan 8.290 nan 0.000 0.501 130 E N 2.833 123.202 120.200 0.281 0.000 2.012 130 E HA -0.186 4.144 4.350 -0.034 0.000 0.171 130 E C -1.234 175.459 176.600 0.156 0.000 1.512 130 E CA 1.342 57.818 56.400 0.127 0.000 0.577 130 E CB -1.636 28.095 29.700 0.052 0.000 1.034 130 E HN 0.576 nan 8.360 nan 0.000 0.293 131 F N -1.299 118.730 119.950 0.133 0.000 2.450 131 F HA 0.629 5.137 4.527 -0.032 0.000 0.328 131 F C 0.778 176.594 175.800 0.027 0.000 1.068 131 F CA -1.589 56.493 58.000 0.136 0.000 1.007 131 F CB 0.683 39.902 39.000 0.365 0.000 1.251 131 F HN -0.002 nan 8.300 nan 0.000 0.492 132 I N 3.086 123.751 120.570 0.158 0.000 2.347 132 I HA 0.303 4.453 4.170 -0.034 0.000 0.294 132 I C -0.003 176.168 176.117 0.090 0.000 1.090 132 I CA -0.311 60.935 61.300 -0.090 0.000 1.314 132 I CB 0.289 38.040 38.000 -0.415 0.000 1.423 132 I HN 0.757 nan 8.210 nan 0.000 0.503 133 R N 8.088 128.544 120.500 -0.074 0.000 2.960 133 R HA 0.705 5.025 4.340 -0.034 0.000 0.249 133 R C -2.859 173.343 176.300 -0.162 0.000 1.192 133 R CA -1.973 54.104 56.100 -0.039 0.000 1.035 133 R CB 0.437 30.741 30.300 0.007 0.000 1.234 133 R HN 0.150 nan 8.270 nan 0.000 0.493 134 P HA 0.103 nan 4.420 nan 0.000 0.271 134 P C -0.813 176.365 177.300 -0.202 0.000 1.226 134 P CA -0.080 62.907 63.100 -0.189 0.000 0.765 134 P CB 0.426 32.030 31.700 -0.160 0.000 0.835 135 I N 6.732 127.153 120.570 -0.248 0.000 2.310 135 I HA 0.237 4.387 4.170 -0.034 0.000 0.287 135 I C -1.522 174.433 176.117 -0.269 0.000 1.073 135 I CA -2.397 58.731 61.300 -0.286 0.000 1.216 135 I CB 0.671 38.431 38.000 -0.400 0.000 1.415 135 I HN 0.179 nan 8.210 nan 0.000 0.480 136 P HA -0.086 nan 4.420 nan 0.000 0.213 136 P C 0.263 177.459 177.300 -0.174 0.000 1.170 136 P CA 1.503 64.508 63.100 -0.158 0.000 0.898 136 P CB 0.118 31.749 31.700 -0.116 0.000 0.787 137 T N -6.150 108.300 114.554 -0.175 0.000 2.742 137 T HA 0.277 4.607 4.350 -0.034 0.000 0.282 137 T C 0.001 174.568 174.700 -0.221 0.000 1.025 137 T CA -0.692 61.319 62.100 -0.150 0.000 1.020 137 T CB 0.311 69.173 68.868 -0.009 0.000 1.317 137 T HN -0.049 nan 8.240 nan 0.000 0.538 138 W N 0.220 121.493 121.300 -0.046 0.000 2.443 138 W HA 0.138 4.778 4.660 -0.033 0.000 0.296 138 W C 2.143 178.628 176.519 -0.055 0.000 1.202 138 W CA 0.665 57.979 57.345 -0.051 0.000 1.312 138 W CB -0.221 29.219 29.460 -0.034 0.000 1.120 138 W HN 0.701 nan 8.180 nan 0.000 0.536 139 D N 0.715 121.221 120.400 0.177 0.000 2.417 139 D HA -0.159 4.461 4.640 -0.034 0.000 0.225 139 D C 0.271 176.581 176.300 0.016 0.000 0.983 139 D CA 1.001 55.048 54.000 0.079 0.000 0.949 139 D CB -0.029 40.802 40.800 0.051 0.000 0.879 139 D HN 0.090 nan 8.370 nan 0.000 0.520 140 E N -0.702 119.487 120.200 -0.019 0.000 2.663 140 E HA 0.075 4.405 4.350 -0.034 0.000 0.240 140 E C 0.618 177.145 176.600 -0.122 0.000 1.227 140 E CA -0.273 56.078 56.400 -0.083 0.000 1.528 140 E CB -0.700 28.928 29.700 -0.120 0.000 1.472 140 E HN 0.285 nan 8.360 nan 0.000 0.433 141 H N -0.077 118.994 119.070 0.001 0.000 2.034 141 H HA -0.406 4.129 4.556 -0.034 0.000 0.163 141 H C 1.506 176.837 175.328 0.004 0.000 1.197 141 H CA 1.450 57.500 56.048 0.004 0.000 1.603 141 H CB -0.500 29.268 29.762 0.010 0.000 1.967 141 H HN 0.467 nan 8.280 nan 0.000 0.816 142 A N 0.939 123.835 122.820 0.125 0.000 1.972 142 A HA -0.186 4.113 4.320 -0.034 0.000 0.219 142 A C 2.261 179.879 177.584 0.056 0.000 1.169 142 A CA 1.692 53.768 52.037 0.064 0.000 0.635 142 A CB -0.139 18.878 19.000 0.029 0.000 0.810 142 A HN 0.352 nan 8.150 nan 0.000 0.446 143 E N 0.050 120.281 120.200 0.051 0.000 2.015 143 E HA -0.113 4.217 4.350 -0.034 0.000 0.191 143 E C 2.473 179.084 176.600 0.018 0.000 0.991 143 E CA 1.203 57.621 56.400 0.030 0.000 0.802 143 E CB -0.787 28.925 29.700 0.020 0.000 0.759 143 E HN 0.490 nan 8.360 nan 0.000 0.447 144 A N 1.796 124.629 122.820 0.022 0.000 1.870 144 A HA -0.294 4.005 4.320 -0.034 0.000 0.219 144 A C 2.479 180.059 177.584 -0.007 0.000 1.224 144 A CA 3.285 55.318 52.037 -0.007 0.000 0.650 144 A CB -1.171 17.820 19.000 -0.014 0.000 0.836 144 A HN 0.324 nan 8.150 nan 0.000 0.454 145 A N -0.977 121.862 122.820 0.032 0.000 1.917 145 A HA -0.260 4.039 4.320 -0.034 0.000 0.219 145 A C 2.260 179.926 177.584 0.137 0.000 1.182 145 A CA 2.205 54.293 52.037 0.085 0.000 0.633 145 A CB -0.568 18.486 19.000 0.091 0.000 0.819 145 A HN 0.585 nan 8.150 nan 0.000 0.448 146 R N -0.544 120.017 120.500 0.102 0.000 2.083 146 R HA -0.181 4.138 4.340 -0.034 0.000 0.237 146 R C 2.192 178.493 176.300 0.001 0.000 1.137 146 R CA 1.954 58.142 56.100 0.147 0.000 0.951 146 R CB -0.264 30.108 30.300 0.120 0.000 0.851 146 R HN 0.731 nan 8.270 nan 0.000 0.434 147 E N -1.169 118.988 120.200 -0.072 0.000 2.077 147 E HA -0.144 4.185 4.350 -0.034 0.000 0.193 147 E C 1.881 178.370 176.600 -0.186 0.000 0.989 147 E CA 1.762 58.071 56.400 -0.151 0.000 0.800 147 E CB 0.030 29.660 29.700 -0.117 0.000 0.746 147 E HN 0.350 nan 8.360 nan 0.000 0.452 148 T N 0.660 115.100 114.554 -0.188 0.000 2.635 148 T HA -0.190 4.140 4.350 -0.034 0.000 0.267 148 T C 1.483 175.747 174.700 -0.728 0.000 1.040 148 T CA 1.348 63.190 62.100 -0.430 0.000 1.156 148 T CB -0.437 68.194 68.868 -0.395 0.000 0.863 148 T HN 0.106 nan 8.240 nan 0.000 0.430 149 F N 1.165 120.859 119.950 -0.427 0.000 2.365 149 F HA 0.006 4.512 4.527 -0.034 0.000 0.300 149 F C 2.624 178.386 175.800 -0.065 0.000 1.090 149 F CA 0.504 58.361 58.000 -0.237 0.000 1.408 149 F CB -0.495 38.582 39.000 0.128 0.000 1.060 149 F HN 0.060 nan 8.300 nan 0.000 0.534 150 Q N 0.490 120.246 119.800 -0.074 0.000 2.029 150 Q HA -0.245 4.075 4.340 -0.034 0.000 0.209 150 Q C 2.433 178.382 176.000 -0.086 0.000 0.999 150 Q CA 2.437 58.095 55.803 -0.242 0.000 0.857 150 Q CB -0.659 27.868 28.738 -0.351 0.000 0.926 150 Q HN 0.365 nan 8.270 nan 0.000 0.415 151 A N -0.544 122.201 122.820 -0.125 0.000 1.902 151 A HA -0.161 4.139 4.320 -0.034 0.000 0.217 151 A C 2.012 179.722 177.584 0.211 0.000 1.181 151 A CA 1.425 53.460 52.037 -0.004 0.000 0.623 151 A CB -1.083 17.886 19.000 -0.053 0.000 0.818 151 A HN 0.547 nan 8.150 nan 0.000 0.443 152 F N -0.771 119.201 119.950 0.037 0.000 2.236 152 F HA -0.199 4.308 4.527 -0.034 0.000 0.302 152 F C 2.472 178.317 175.800 0.075 0.000 1.073 152 F CA 1.006 59.041 58.000 0.058 0.000 1.336 152 F CB -0.065 38.927 39.000 -0.014 0.000 1.040 152 F HN 0.165 nan 8.300 nan 0.000 0.507 153 R N -0.097 120.578 120.500 0.292 0.000 2.359 153 R HA 0.056 4.375 4.340 -0.034 0.000 0.231 153 R C 0.233 176.656 176.300 0.206 0.000 0.913 153 R CA 0.197 56.428 56.100 0.218 0.000 1.075 153 R CB 0.200 30.669 30.300 0.281 0.000 1.087 153 R HN 0.094 nan 8.270 nan 0.000 0.515 154 T N -2.000 112.683 114.554 0.215 0.000 2.895 154 T HA 0.582 4.912 4.350 -0.034 0.000 0.283 154 T C 0.263 175.098 174.700 0.226 0.000 1.014 154 T CA -0.985 61.224 62.100 0.181 0.000 1.037 154 T CB 2.070 71.006 68.868 0.113 0.000 1.006 154 T HN 0.079 nan 8.240 nan 0.000 0.468 155 A N 2.642 125.572 122.820 0.183 0.000 2.563 155 A HA 0.260 4.560 4.320 -0.034 0.000 0.256 155 A C 0.578 178.244 177.584 0.137 0.000 1.056 155 A CA 0.063 52.201 52.037 0.167 0.000 0.775 155 A CB -1.151 17.918 19.000 0.116 0.000 0.973 155 A HN 0.968 nan 8.150 nan 0.000 0.516 156 D N 0.945 121.423 120.400 0.131 0.000 3.688 156 D HA -0.100 4.520 4.640 -0.034 0.000 0.214 156 D C 0.717 177.079 176.300 0.103 0.000 1.071 156 D CA 1.706 55.755 54.000 0.080 0.000 1.124 156 D CB -0.479 40.338 40.800 0.029 0.000 0.760 156 D HN 1.119 nan 8.370 nan 0.000 0.383 157 V N 0.399 120.400 119.914 0.146 0.000 3.580 157 V HA -0.051 4.049 4.120 -0.034 0.000 0.281 157 V C 2.216 178.461 176.094 0.251 0.000 1.855 157 V CA 0.499 62.890 62.300 0.153 0.000 1.091 157 V CB -1.225 30.680 31.823 0.137 0.000 0.949 157 V HN 0.460 nan 8.190 nan 0.000 0.331 158 G N 1.445 110.472 108.800 0.377 0.000 2.476 158 G HA2 -0.251 3.689 3.960 -0.034 0.000 0.218 158 G HA3 -0.251 3.689 3.960 -0.034 0.000 0.218 158 G C 1.411 176.572 174.900 0.434 0.000 1.164 158 G CA 1.725 47.200 45.100 0.624 0.000 0.768 158 G HN 0.573 nan 8.290 nan 0.000 0.560 159 R N 0.221 120.784 120.500 0.105 0.000 2.127 159 R HA 0.095 4.415 4.340 -0.034 0.000 0.217 159 R C 2.419 178.679 176.300 -0.067 0.000 1.074 159 R CA 0.850 56.831 56.100 -0.199 0.000 0.991 159 R CB -0.207 29.870 30.300 -0.372 0.000 0.895 159 R HN 0.422 nan 8.270 nan 0.000 0.450 160 E N 1.237 121.438 120.200 0.003 0.000 2.047 160 E HA -0.147 4.183 4.350 -0.034 0.000 0.191 160 E C 2.150 178.769 176.600 0.031 0.000 0.987 160 E CA 0.958 57.364 56.400 0.011 0.000 0.799 160 E CB -0.070 29.646 29.700 0.028 0.000 0.752 160 E HN 0.287 nan 8.360 nan 0.000 0.449 161 L N 0.534 121.804 121.223 0.078 0.000 1.993 161 L HA -0.100 4.220 4.340 -0.034 0.000 0.206 161 L C 2.593 179.484 176.870 0.034 0.000 1.074 161 L CA 0.852 55.747 54.840 0.093 0.000 0.746 161 L CB -0.199 41.990 42.059 0.217 0.000 0.896 161 L HN 0.064 nan 8.230 nan 0.000 0.435 162 I N -0.617 119.954 120.570 0.003 0.000 2.286 162 I HA -0.272 3.877 4.170 -0.034 0.000 0.245 162 I C 2.222 178.324 176.117 -0.025 0.000 1.104 162 I CA 1.318 62.584 61.300 -0.058 0.000 1.397 162 I CB 0.071 38.053 38.000 -0.030 0.000 1.072 162 I HN 0.210 nan 8.210 nan 0.000 0.417 163 I N 0.049 120.605 120.570 -0.023 0.000 2.499 163 I HA -0.160 3.990 4.170 -0.034 0.000 0.243 163 I C 1.949 178.041 176.117 -0.041 0.000 1.085 163 I CA 0.974 62.242 61.300 -0.055 0.000 1.422 163 I CB -0.407 37.521 38.000 -0.119 0.000 1.165 163 I HN 0.167 nan 8.210 nan 0.000 0.440 164 D N 0.607 120.985 120.400 -0.036 0.000 2.123 164 D HA -0.166 4.453 4.640 -0.034 0.000 0.200 164 D C 1.823 178.117 176.300 -0.011 0.000 0.976 164 D CA 1.311 55.297 54.000 -0.024 0.000 0.831 164 D CB -0.166 40.620 40.800 -0.022 0.000 0.974 164 D HN 0.360 nan 8.370 nan 0.000 0.469 165 Q N -0.016 119.782 119.800 -0.004 0.000 2.319 165 Q HA 0.082 4.402 4.340 -0.034 0.000 0.202 165 Q C -0.239 175.761 176.000 -0.001 0.000 0.896 165 Q CA -0.237 55.568 55.803 0.003 0.000 0.942 165 Q CB 0.288 29.035 28.738 0.014 0.000 1.083 165 Q HN 0.015 nan 8.270 nan 0.000 0.510 166 N N 0.034 118.727 118.700 -0.012 0.000 2.714 166 N HA -0.283 4.437 4.740 -0.034 0.000 0.252 166 N C 0.419 175.922 175.510 -0.012 0.000 1.014 166 N CA 0.583 53.619 53.050 -0.023 0.000 0.735 166 N CB -0.882 37.594 38.487 -0.018 0.000 0.924 166 N HN 0.442 nan 8.380 nan 0.000 0.540 167 A N -0.123 122.691 122.820 -0.009 0.000 1.884 167 A HA -0.198 4.102 4.320 -0.034 0.000 0.219 167 A C 1.976 179.539 177.584 -0.034 0.000 1.197 167 A CA 1.792 53.828 52.037 -0.002 0.000 0.637 167 A CB -0.886 18.137 19.000 0.038 0.000 0.827 167 A HN 0.421 nan 8.150 nan 0.000 0.450 168 F N -0.420 119.449 119.950 -0.134 0.000 2.095 168 F HA -0.192 4.315 4.527 -0.034 0.000 0.298 168 F C 2.206 177.951 175.800 -0.092 0.000 1.104 168 F CA 1.610 59.548 58.000 -0.104 0.000 1.232 168 F CB -0.093 38.808 39.000 -0.164 0.000 0.987 168 F HN 0.136 nan 8.300 nan 0.000 0.475 169 I N -0.205 120.404 120.570 0.066 0.000 2.333 169 I HA -0.161 3.989 4.170 -0.034 0.000 0.246 169 I C 2.127 178.229 176.117 -0.024 0.000 1.106 169 I CA 1.446 62.742 61.300 -0.006 0.000 1.411 169 I CB -1.023 36.965 38.000 -0.019 0.000 1.082 169 I HN 0.137 nan 8.210 nan 0.000 0.420 170 E N 0.014 120.204 120.200 -0.016 0.000 2.385 170 E HA 0.005 4.335 4.350 -0.034 0.000 0.194 170 E C 1.915 178.501 176.600 -0.023 0.000 1.013 170 E CA 0.403 56.794 56.400 -0.015 0.000 0.866 170 E CB 0.571 30.267 29.700 -0.006 0.000 0.832 170 E HN 0.518 nan 8.360 nan 0.000 0.500 171 R N -0.938 119.542 120.500 -0.033 0.000 3.059 171 R HA 0.142 4.462 4.340 -0.034 0.000 0.161 171 R C 2.273 178.543 176.300 -0.050 0.000 0.758 171 R CA 0.224 56.302 56.100 -0.037 0.000 1.064 171 R CB 0.067 30.349 30.300 -0.030 0.000 1.538 171 R HN -0.128 nan 8.270 nan 0.000 0.574 172 V N 2.511 122.367 119.914 -0.097 0.000 2.261 172 V HA -0.248 3.852 4.120 -0.034 0.000 0.246 172 V C 2.235 178.346 176.094 0.029 0.000 1.047 172 V CA 1.915 64.144 62.300 -0.119 0.000 1.015 172 V CB -0.502 31.036 31.823 -0.474 0.000 0.642 172 V HN 0.184 nan 8.190 nan 0.000 0.446 173 L N 1.968 123.170 121.223 -0.036 0.000 1.933 173 L HA -0.102 4.217 4.340 -0.034 0.000 0.220 173 L C 0.030 176.815 176.870 -0.142 0.000 1.078 173 L CA 2.735 57.433 54.840 -0.236 0.000 0.773 173 L CB -1.969 39.839 42.059 -0.417 0.000 0.890 173 L HN 0.260 nan 8.230 nan 0.000 0.434 174 P HA -0.132 nan 4.420 nan 0.000 0.219 174 P C 1.642 178.954 177.300 0.020 0.000 1.146 174 P CA 1.903 64.975 63.100 -0.046 0.000 0.808 174 P CB -0.489 31.191 31.700 -0.034 0.000 0.779 175 G N 0.770 109.590 108.800 0.033 0.000 2.446 175 G HA2 -0.229 3.711 3.960 -0.034 0.000 0.217 175 G HA3 -0.229 3.711 3.960 -0.034 0.000 0.217 175 G C 1.783 176.762 174.900 0.131 0.000 1.168 175 G CA 0.940 46.075 45.100 0.059 0.000 0.771 175 G HN 0.415 nan 8.290 nan 0.000 0.551 176 G N -0.835 108.121 108.800 0.260 0.000 2.776 176 G HA2 0.294 4.233 3.960 -0.034 0.000 0.209 176 G HA3 0.294 4.233 3.960 -0.034 0.000 0.209 176 G C 0.019 175.115 174.900 0.326 0.000 1.145 176 G CA 0.252 45.596 45.100 0.406 0.000 0.791 176 G HN 0.334 nan 8.290 nan 0.000 0.530 177 V N 0.236 120.271 119.914 0.202 0.000 2.495 177 V HA 0.184 4.284 4.120 -0.034 0.000 0.298 177 V C 1.219 177.366 176.094 0.088 0.000 1.031 177 V CA -0.617 61.764 62.300 0.134 0.000 0.871 177 V CB 1.874 33.750 31.823 0.089 0.000 0.988 177 V HN -0.016 nan 8.190 nan 0.000 0.432 178 V N 4.238 124.196 119.914 0.074 0.000 2.283 178 V HA -0.089 4.011 4.120 -0.034 0.000 0.243 178 V C 1.419 177.540 176.094 0.046 0.000 1.039 178 V CA 1.570 63.906 62.300 0.059 0.000 1.016 178 V CB -0.537 31.317 31.823 0.052 0.000 0.650 178 V HN 1.033 nan 8.190 nan 0.000 0.449 179 R N 2.438 122.963 120.500 0.042 0.000 2.726 179 R HA 0.278 4.598 4.340 -0.034 0.000 0.272 179 R C -2.427 173.896 176.300 0.037 0.000 1.097 179 R CA -1.265 54.856 56.100 0.036 0.000 1.198 179 R CB -1.212 29.109 30.300 0.035 0.000 1.114 179 R HN 0.184 nan 8.270 nan 0.000 0.550 180 P HA 0.107 nan 4.420 nan 0.000 0.275 180 P C -0.870 176.455 177.300 0.042 0.000 1.228 180 P CA -0.223 62.897 63.100 0.032 0.000 0.786 180 P CB 0.774 32.490 31.700 0.027 0.000 0.927 181 L N 2.711 123.959 121.223 0.041 0.000 2.276 181 L HA 0.230 4.550 4.340 -0.034 0.000 0.286 181 L C 0.770 177.676 176.870 0.059 0.000 1.024 181 L CA -0.414 54.462 54.840 0.060 0.000 0.826 181 L CB 1.142 43.231 42.059 0.050 0.000 1.211 181 L HN 0.388 nan 8.230 nan 0.000 0.422 182 T N 1.555 116.152 114.554 0.072 0.000 2.791 182 T HA -0.044 4.286 4.350 -0.034 0.000 0.323 182 T C 1.195 175.924 174.700 0.050 0.000 1.082 182 T CA -0.429 61.705 62.100 0.058 0.000 1.084 182 T CB 0.991 69.899 68.868 0.067 0.000 0.992 182 T HN 0.517 nan 8.240 nan 0.000 0.547 183 E N 0.522 120.735 120.200 0.022 0.000 2.112 183 E HA -0.074 4.256 4.350 -0.034 0.000 0.190 183 E C 2.412 178.992 176.600 -0.033 0.000 0.979 183 E CA 0.645 57.044 56.400 -0.002 0.000 0.814 183 E CB -0.578 29.114 29.700 -0.013 0.000 0.762 183 E HN 0.488 nan 8.360 nan 0.000 0.460 184 V N 1.252 121.141 119.914 -0.041 0.000 2.282 184 V HA -0.313 3.787 4.120 -0.034 0.000 0.249 184 V C 1.802 177.834 176.094 -0.104 0.000 1.057 184 V CA 2.354 64.585 62.300 -0.116 0.000 1.032 184 V CB -0.315 31.472 31.823 -0.060 0.000 0.645 184 V HN 0.180 nan 8.190 nan 0.000 0.447 185 E N -0.744 119.503 120.200 0.078 0.000 2.110 185 E HA -0.198 4.131 4.350 -0.034 0.000 0.193 185 E C 2.329 179.013 176.600 0.141 0.000 0.988 185 E CA 1.835 58.356 56.400 0.201 0.000 0.804 185 E CB -0.224 29.659 29.700 0.305 0.000 0.745 185 E HN 0.508 nan 8.360 nan 0.000 0.458 186 M N 0.736 120.390 119.600 0.089 0.000 2.099 186 M HA -0.137 4.323 4.480 -0.034 0.000 0.262 186 M C 1.670 177.978 176.300 0.014 0.000 1.067 186 M CA 1.300 56.651 55.300 0.085 0.000 1.124 186 M CB -0.653 31.971 32.600 0.041 0.000 1.353 186 M HN 0.031 nan 8.290 nan 0.000 0.410 187 D N -0.738 119.613 120.400 -0.081 0.000 2.149 187 D HA -0.187 4.433 4.640 -0.034 0.000 0.198 187 D C 1.875 178.067 176.300 -0.179 0.000 0.990 187 D CA 1.318 55.238 54.000 -0.133 0.000 0.839 187 D CB -0.303 40.376 40.800 -0.201 0.000 0.948 187 D HN 0.546 nan 8.370 nan 0.000 0.460 188 H N -1.410 117.469 119.070 -0.319 0.000 2.357 188 H HA -0.120 4.417 4.556 -0.032 0.000 0.301 188 H C 1.753 176.749 175.328 -0.553 0.000 1.082 188 H CA 1.016 56.686 56.048 -0.630 0.000 1.342 188 H CB 0.140 29.081 29.762 -1.367 0.000 1.389 188 H HN 0.160 nan 8.280 nan 0.000 0.511 189 Y N 0.428 120.608 120.300 -0.200 0.000 2.263 189 Y HA -0.100 4.429 4.550 -0.034 0.000 0.292 189 Y C 2.491 178.414 175.900 0.039 0.000 1.130 189 Y CA 0.873 58.925 58.100 -0.080 0.000 1.179 189 Y CB -0.006 38.425 38.460 -0.049 0.000 0.998 189 Y HN 0.043 nan 8.280 nan 0.000 0.532 190 R N 0.140 120.736 120.500 0.160 0.000 2.073 190 R HA -0.233 4.087 4.340 -0.034 0.000 0.234 190 R C 2.194 178.569 176.300 0.124 0.000 1.134 190 R CA 1.679 57.866 56.100 0.145 0.000 0.952 190 R CB -0.500 29.838 30.300 0.063 0.000 0.850 190 R HN 0.460 nan 8.270 nan 0.000 0.433 191 E N 1.238 121.442 120.200 0.007 0.000 2.108 191 E HA -0.184 4.145 4.350 -0.034 0.000 0.203 191 E C -0.999 175.536 176.600 -0.108 0.000 1.022 191 E CA 1.533 57.900 56.400 -0.054 0.000 0.823 191 E CB -0.659 28.984 29.700 -0.095 0.000 0.744 191 E HN 0.222 nan 8.360 nan 0.000 0.456 192 P HA 0.008 nan 4.420 nan 0.000 0.263 192 P C -0.732 176.063 177.300 -0.842 0.000 1.386 192 P CA 0.701 63.484 63.100 -0.530 0.000 0.797 192 P CB -0.142 31.139 31.700 -0.698 0.000 1.381 193 F N -2.731 117.203 119.950 -0.026 0.000 2.875 193 F HA 0.224 4.731 4.527 -0.034 0.000 0.334 193 F C 1.093 176.880 175.800 -0.022 0.000 1.228 193 F CA -0.237 57.751 58.000 -0.021 0.000 1.094 193 F CB -0.526 38.472 39.000 -0.004 0.000 1.239 193 F HN -0.258 nan 8.300 nan 0.000 0.509 194 L N 0.172 121.451 121.223 0.093 0.000 2.622 194 L HA 0.039 4.359 4.340 -0.034 0.000 0.233 194 L C 0.407 177.304 176.870 0.045 0.000 1.156 194 L CA 1.095 55.968 54.840 0.056 0.000 0.866 194 L CB -0.539 41.527 42.059 0.013 0.000 0.980 194 L HN -0.078 nan 8.230 nan 0.000 0.448 195 K N -0.059 120.377 120.400 0.060 0.000 2.507 195 K HA 0.291 4.591 4.320 -0.034 0.000 0.253 195 K C -2.008 174.620 176.600 0.047 0.000 0.969 195 K CA -1.772 54.537 56.287 0.036 0.000 0.908 195 K CB 1.835 34.344 32.500 0.015 0.000 1.127 195 K HN -0.319 nan 8.250 nan 0.000 0.437 196 P HA -0.214 nan 4.420 nan 0.000 0.218 196 P C 1.314 178.612 177.300 -0.004 0.000 1.146 196 P CA 0.726 63.831 63.100 0.008 0.000 0.820 196 P CB 0.294 31.987 31.700 -0.011 0.000 0.778 197 V N -0.431 119.481 119.914 -0.003 0.000 3.241 197 V HA -0.159 3.941 4.120 -0.034 0.000 0.269 197 V C 1.337 177.434 176.094 0.004 0.000 1.151 197 V CA 1.861 64.153 62.300 -0.013 0.000 1.158 197 V CB -0.818 30.997 31.823 -0.013 0.000 0.764 197 V HN 0.078 nan 8.190 nan 0.000 0.508 198 D N -0.822 119.602 120.400 0.040 0.000 2.417 198 D HA 0.105 4.725 4.640 -0.034 0.000 0.207 198 D C 1.975 178.352 176.300 0.128 0.000 1.075 198 D CA 0.038 54.082 54.000 0.073 0.000 0.851 198 D CB 0.168 41.020 40.800 0.088 0.000 0.976 198 D HN 0.363 nan 8.370 nan 0.000 0.505 199 R N 0.721 121.267 120.500 0.076 0.000 2.346 199 R HA -0.032 4.288 4.340 -0.034 0.000 0.199 199 R C 1.596 177.866 176.300 -0.050 0.000 1.015 199 R CA 0.202 56.289 56.100 -0.022 0.000 1.058 199 R CB 0.137 30.392 30.300 -0.074 0.000 0.921 199 R HN 0.076 nan 8.270 nan 0.000 0.475 200 E N 1.474 121.653 120.200 -0.034 0.000 2.130 200 E HA -0.151 4.179 4.350 -0.034 0.000 0.196 200 E C -0.940 175.657 176.600 -0.006 0.000 0.998 200 E CA 1.406 57.799 56.400 -0.012 0.000 0.806 200 E CB -0.376 29.319 29.700 -0.007 0.000 0.738 200 E HN 0.208 nan 8.360 nan 0.000 0.459 201 P HA -0.091 nan 4.420 nan 0.000 0.216 201 P C 0.908 178.112 177.300 -0.160 0.000 1.153 201 P CA 1.120 64.068 63.100 -0.254 0.000 0.844 201 P CB -0.079 31.411 31.700 -0.348 0.000 0.787 202 L N -3.392 117.739 121.223 -0.152 0.000 2.549 202 L HA -0.055 4.265 4.340 -0.034 0.000 0.230 202 L C 2.185 178.937 176.870 -0.196 0.000 1.162 202 L CA 0.978 55.651 54.840 -0.278 0.000 0.834 202 L CB -0.827 40.986 42.059 -0.412 0.000 0.947 202 L HN 0.094 nan 8.230 nan 0.000 0.452 203 W N 0.160 121.328 121.300 -0.219 0.000 2.644 203 W HA 0.062 4.702 4.660 -0.034 0.000 0.279 203 W C 2.658 179.139 176.519 -0.064 0.000 1.164 203 W CA 0.079 57.340 57.345 -0.140 0.000 1.457 203 W CB 0.166 29.557 29.460 -0.114 0.000 1.087 203 W HN -0.224 nan 8.180 nan 0.000 0.573 204 R N 0.285 120.788 120.500 0.005 0.000 2.105 204 R HA -0.169 4.150 4.340 -0.034 0.000 0.239 204 R C 1.964 178.107 176.300 -0.262 0.000 1.135 204 R CA 1.398 57.386 56.100 -0.186 0.000 0.967 204 R CB -1.485 28.745 30.300 -0.118 0.000 0.861 204 R HN 0.255 nan 8.270 nan 0.000 0.442 205 F N 0.586 120.413 119.950 -0.205 0.000 2.046 205 F HA -0.111 4.396 4.527 -0.033 0.000 0.297 205 F C -0.479 175.445 175.800 0.207 0.000 1.123 205 F CA 1.233 59.099 58.000 -0.223 0.000 1.199 205 F CB -1.827 36.959 39.000 -0.356 0.000 0.972 205 F HN 0.088 nan 8.300 nan 0.000 0.474 206 P HA -0.191 nan 4.420 nan 0.000 0.216 206 P C 0.603 178.075 177.300 0.286 0.000 1.154 206 P CA 2.147 65.537 63.100 0.484 0.000 0.865 206 P CB -0.239 31.699 31.700 0.397 0.000 0.789 207 N N -1.323 117.357 118.700 -0.033 0.000 2.467 207 N HA -0.058 4.661 4.740 -0.034 0.000 0.184 207 N C 1.312 176.875 175.510 0.088 0.000 1.106 207 N CA 0.354 53.368 53.050 -0.060 0.000 0.892 207 N CB -0.277 37.974 38.487 -0.392 0.000 0.969 207 N HN 0.111 nan 8.380 nan 0.000 0.454 208 E N 0.469 120.786 120.200 0.194 0.000 2.442 208 E HA 0.094 4.424 4.350 -0.034 0.000 0.195 208 E C 0.200 177.059 176.600 0.431 0.000 1.030 208 E CA -0.062 56.508 56.400 0.282 0.000 0.869 208 E CB 0.205 30.017 29.700 0.187 0.000 0.857 208 E HN 0.412 nan 8.360 nan 0.000 0.505 209 L N 4.097 125.595 121.223 0.459 0.000 2.559 209 L HA -0.012 4.308 4.340 -0.034 0.000 0.274 209 L C -1.756 175.133 176.870 0.031 0.000 1.205 209 L CA -0.808 54.179 54.840 0.244 0.000 0.907 209 L CB 0.215 42.375 42.059 0.167 0.000 1.153 209 L HN -0.187 nan 8.230 nan 0.000 0.490 210 P HA 0.091 nan 4.420 nan 0.000 0.230 210 P C -0.737 176.434 177.300 -0.215 0.000 1.791 210 P CA -0.025 62.994 63.100 -0.135 0.000 1.020 210 P CB -0.446 31.144 31.700 -0.183 0.000 1.977 211 I N 0.196 120.625 120.570 -0.235 0.000 2.321 211 I HA 0.441 4.591 4.170 -0.034 0.000 0.291 211 I C 1.198 177.137 176.117 -0.296 0.000 0.998 211 I CA -0.852 60.193 61.300 -0.425 0.000 1.227 211 I CB 0.469 38.010 38.000 -0.765 0.000 1.368 211 I HN 0.268 nan 8.210 nan 0.000 0.466 212 A N 4.871 127.515 122.820 -0.293 0.000 3.410 212 A HA -0.061 4.238 4.320 -0.034 0.000 0.253 212 A C 1.334 178.872 177.584 -0.077 0.000 1.178 212 A CA 1.227 53.176 52.037 -0.148 0.000 1.334 212 A CB -1.899 17.087 19.000 -0.024 0.000 1.097 212 A HN 2.182 nan 8.150 nan 0.000 0.921 213 G N -1.906 106.839 108.800 -0.092 0.000 2.132 213 G HA2 0.021 3.961 3.960 -0.034 0.000 0.234 213 G HA3 0.021 3.961 3.960 -0.034 0.000 0.234 213 G C -0.317 174.565 174.900 -0.030 0.000 0.989 213 G CA 1.176 46.241 45.100 -0.058 0.000 0.676 213 G HN 1.600 nan 8.290 nan 0.000 0.522 214 E N 0.858 121.043 120.200 -0.026 0.000 2.191 214 E HA 0.581 4.911 4.350 -0.034 0.000 0.263 214 E C -2.505 174.102 176.600 0.013 0.000 0.881 214 E CA -2.175 54.233 56.400 0.014 0.000 0.757 214 E CB 2.470 32.203 29.700 0.056 0.000 1.147 214 E HN 0.119 nan 8.360 nan 0.000 0.414 215 P HA 0.136 nan 4.420 nan 0.000 0.293 215 P C 0.300 177.597 177.300 -0.006 0.000 1.313 215 P CA -0.124 62.988 63.100 0.019 0.000 0.787 215 P CB 1.586 33.304 31.700 0.031 0.000 0.910 216 A N 5.004 127.819 122.820 -0.009 0.000 2.030 216 A HA -0.328 3.972 4.320 -0.034 0.000 0.226 216 A C 2.056 179.624 177.584 -0.026 0.000 1.282 216 A CA 2.650 54.675 52.037 -0.020 0.000 0.691 216 A CB -1.482 17.511 19.000 -0.012 0.000 0.829 216 A HN 0.737 nan 8.150 nan 0.000 0.497 217 N N -0.272 118.416 118.700 -0.019 0.000 2.148 217 N HA -0.086 4.633 4.740 -0.034 0.000 0.186 217 N C 1.859 177.357 175.510 -0.019 0.000 1.031 217 N CA 1.672 54.714 53.050 -0.014 0.000 0.848 217 N CB -0.452 38.029 38.487 -0.010 0.000 1.005 217 N HN 0.540 nan 8.380 nan 0.000 0.427 218 I N 1.348 121.906 120.570 -0.019 0.000 2.142 218 I HA -0.250 3.900 4.170 -0.034 0.000 0.240 218 I C 2.521 178.564 176.117 -0.124 0.000 1.078 218 I CA 0.852 62.114 61.300 -0.063 0.000 1.343 218 I CB -0.310 37.664 38.000 -0.043 0.000 1.046 218 I HN -0.075 nan 8.210 nan 0.000 0.405 219 V N 1.321 121.173 119.914 -0.105 0.000 2.233 219 V HA -0.459 3.640 4.120 -0.034 0.000 0.256 219 V C 2.673 178.678 176.094 -0.148 0.000 1.069 219 V CA 2.471 64.691 62.300 -0.133 0.000 1.054 219 V CB -1.328 30.436 31.823 -0.099 0.000 0.664 219 V HN 0.604 nan 8.190 nan 0.000 0.453 220 A N 0.078 122.837 122.820 -0.102 0.000 2.024 220 A HA -0.149 4.151 4.320 -0.034 0.000 0.220 220 A C 2.090 179.607 177.584 -0.111 0.000 1.164 220 A CA 2.093 54.078 52.037 -0.087 0.000 0.643 220 A CB -0.518 18.455 19.000 -0.045 0.000 0.806 220 A HN 0.666 nan 8.150 nan 0.000 0.451 221 L N -2.171 118.963 121.223 -0.149 0.000 2.446 221 L HA 0.106 4.426 4.340 -0.034 0.000 0.219 221 L C 1.699 178.312 176.870 -0.429 0.000 1.116 221 L CA 1.262 55.987 54.840 -0.192 0.000 0.844 221 L CB -0.971 40.969 42.059 -0.198 0.000 0.970 221 L HN 0.128 nan 8.230 nan 0.000 0.457 222 V N 0.869 120.470 119.914 -0.521 0.000 2.446 222 V HA -0.067 4.033 4.120 -0.034 0.000 0.244 222 V C 2.611 178.346 176.094 -0.598 0.000 1.039 222 V CA 1.238 63.005 62.300 -0.890 0.000 1.045 222 V CB -0.404 31.091 31.823 -0.547 0.000 0.681 222 V HN 0.366 nan 8.190 nan 0.000 0.459 223 E N 0.972 120.984 120.200 -0.313 0.000 2.209 223 E HA -0.223 4.107 4.350 -0.034 0.000 0.196 223 E C 2.229 178.754 176.600 -0.125 0.000 0.993 223 E CA 1.480 57.772 56.400 -0.179 0.000 0.819 223 E CB -0.209 29.418 29.700 -0.122 0.000 0.745 223 E HN 0.620 nan 8.360 nan 0.000 0.477 224 A N 1.277 124.005 122.820 -0.153 0.000 1.903 224 A HA -0.129 4.171 4.320 -0.034 0.000 0.213 224 A C 1.982 179.658 177.584 0.153 0.000 1.185 224 A CA 1.113 53.150 52.037 0.000 0.000 0.628 224 A CB -0.486 18.523 19.000 0.015 0.000 0.830 224 A HN 0.407 nan 8.150 nan 0.000 0.446 225 Y N -2.766 117.635 120.300 0.168 0.000 2.503 225 Y HA 0.258 4.789 4.550 -0.031 0.000 0.278 225 Y C 1.775 177.814 175.900 0.232 0.000 1.111 225 Y CA 0.202 58.464 58.100 0.269 0.000 1.270 225 Y CB -0.594 38.030 38.460 0.273 0.000 1.063 225 Y HN 0.073 nan 8.280 nan 0.000 0.548 226 M N 1.209 121.012 119.600 0.338 0.000 2.254 226 M HA -0.134 4.326 4.480 -0.034 0.000 0.265 226 M C 1.872 178.357 176.300 0.309 0.000 1.066 226 M CA 1.013 56.478 55.300 0.275 0.000 1.123 226 M CB -1.190 31.498 32.600 0.147 0.000 1.388 226 M HN 0.475 nan 8.290 nan 0.000 0.425 227 N N -0.152 118.669 118.700 0.201 0.000 2.084 227 N HA -0.205 4.515 4.740 -0.034 0.000 0.190 227 N C 1.694 177.337 175.510 0.222 0.000 1.030 227 N CA 1.366 54.513 53.050 0.161 0.000 0.849 227 N CB -0.266 38.273 38.487 0.087 0.000 1.012 227 N HN 0.474 nan 8.380 nan 0.000 0.423 228 W N 1.612 122.984 121.300 0.120 0.000 2.317 228 W HA -0.194 4.444 4.660 -0.037 0.000 0.318 228 W C 2.272 178.853 176.519 0.103 0.000 1.227 228 W CA 1.282 58.697 57.345 0.116 0.000 1.269 228 W CB -0.823 28.726 29.460 0.149 0.000 1.155 228 W HN 0.131 nan 8.180 nan 0.000 0.484 229 L N 0.531 121.809 121.223 0.093 0.000 1.989 229 L HA -0.252 4.067 4.340 -0.034 0.000 0.211 229 L C 2.453 179.120 176.870 -0.339 0.000 1.071 229 L CA 2.672 57.339 54.840 -0.288 0.000 0.749 229 L CB -1.485 40.504 42.059 -0.118 0.000 0.890 229 L HN 0.087 nan 8.230 nan 0.000 0.431 230 H N -1.252 117.721 119.070 -0.161 0.000 2.492 230 H HA -0.166 4.370 4.556 -0.032 0.000 0.296 230 H C 1.809 177.036 175.328 -0.167 0.000 1.095 230 H CA 1.843 57.812 56.048 -0.131 0.000 1.281 230 H CB 0.137 29.857 29.762 -0.071 0.000 1.374 230 H HN 0.539 nan 8.280 nan 0.000 0.545 231 Q N -0.908 118.812 119.800 -0.133 0.000 2.281 231 Q HA 0.139 4.458 4.340 -0.034 0.000 0.215 231 Q C 0.206 176.035 176.000 -0.284 0.000 0.867 231 Q CA -0.160 55.548 55.803 -0.159 0.000 0.940 231 Q CB 1.146 29.826 28.738 -0.096 0.000 1.111 231 Q HN 0.080 nan 8.270 nan 0.000 0.513 232 S N 1.340 116.729 115.700 -0.518 0.000 2.505 232 S HA 0.132 4.581 4.470 -0.034 0.000 0.276 232 S C -1.876 172.545 174.600 -0.298 0.000 1.274 232 S CA -1.559 56.283 58.200 -0.596 0.000 1.053 232 S CB 0.753 63.205 63.200 -1.247 0.000 0.919 232 S HN -0.032 nan 8.310 nan 0.000 0.490 233 P HA -0.044 nan 4.420 nan 0.000 0.222 233 P C 0.436 177.708 177.300 -0.046 0.000 1.147 233 P CA 0.214 63.264 63.100 -0.083 0.000 0.790 233 P CB -0.008 31.667 31.700 -0.042 0.000 0.780 234 V N 2.751 122.642 119.914 -0.039 0.000 2.681 234 V HA 0.003 4.103 4.120 -0.034 0.000 0.306 234 V C -1.976 174.160 176.094 0.070 0.000 1.077 234 V CA -1.178 61.147 62.300 0.043 0.000 1.224 234 V CB -0.158 31.731 31.823 0.111 0.000 0.879 234 V HN 0.054 nan 8.190 nan 0.000 0.494 235 P HA 0.267 nan 4.420 nan 0.000 0.271 235 P C -1.318 176.194 177.300 0.352 0.000 1.218 235 P CA -0.280 62.950 63.100 0.216 0.000 0.780 235 P CB 0.719 32.557 31.700 0.229 0.000 0.901 236 K N 1.798 122.337 120.400 0.233 0.000 2.378 236 K HA 0.581 4.881 4.320 -0.034 0.000 0.252 236 K C -1.017 175.438 176.600 -0.241 0.000 0.931 236 K CA -0.715 55.602 56.287 0.050 0.000 0.794 236 K CB 1.556 34.042 32.500 -0.023 0.000 1.181 236 K HN 0.244 nan 8.250 nan 0.000 0.425 237 L N 4.120 124.995 121.223 -0.580 0.000 2.343 237 L HA 0.571 4.891 4.340 -0.034 0.000 0.278 237 L C -1.842 174.761 176.870 -0.445 0.000 0.996 237 L CA -0.679 53.659 54.840 -0.836 0.000 0.831 237 L CB 1.383 42.474 42.059 -1.614 0.000 1.232 237 L HN 0.639 nan 8.230 nan 0.000 0.413 238 L N 4.603 125.601 121.223 -0.375 0.000 2.385 238 L HA 0.714 5.034 4.340 -0.034 0.000 0.273 238 L C -1.582 175.215 176.870 -0.122 0.000 0.990 238 L CA -0.014 54.794 54.840 -0.052 0.000 0.821 238 L CB 1.385 43.485 42.059 0.069 0.000 1.279 238 L HN 0.402 nan 8.230 nan 0.000 0.412 239 F N 4.664 124.697 119.950 0.139 0.000 2.492 239 F HA 0.711 5.214 4.527 -0.040 0.000 0.327 239 F C -0.251 175.704 175.800 0.258 0.000 1.079 239 F CA -0.241 57.837 58.000 0.129 0.000 0.967 239 F CB 1.483 40.506 39.000 0.039 0.000 1.169 239 F HN 0.579 nan 8.300 nan 0.000 0.472 240 W N 0.613 122.011 121.300 0.163 0.000 3.098 240 W HA 0.885 5.524 4.660 -0.035 0.000 0.367 240 W C -1.280 175.285 176.519 0.078 0.000 1.163 240 W CA -1.733 55.671 57.345 0.100 0.000 1.113 240 W CB 1.349 30.840 29.460 0.051 0.000 1.501 240 W HN 0.807 nan 8.180 nan 0.000 0.598 241 G N 0.259 109.247 108.800 0.313 0.000 2.732 241 G HA2 0.494 4.434 3.960 -0.034 0.000 0.296 241 G HA3 0.494 4.434 3.960 -0.034 0.000 0.296 241 G C -1.929 173.125 174.900 0.256 0.000 1.448 241 G CA -0.661 44.485 45.100 0.078 0.000 0.911 241 G HN 0.421 nan 8.290 nan 0.000 0.528 242 T N 2.673 117.314 114.554 0.144 0.000 2.771 242 T HA 0.535 4.865 4.350 -0.034 0.000 0.281 242 T C -1.935 172.829 174.700 0.107 0.000 0.982 242 T CA -1.400 60.807 62.100 0.178 0.000 0.978 242 T CB 2.512 71.484 68.868 0.173 0.000 0.930 242 T HN 0.348 nan 8.240 nan 0.000 0.447 243 P HA 0.201 nan 4.420 nan 0.000 0.257 243 P C 0.969 178.339 177.300 0.117 0.000 1.325 243 P CA 0.085 63.249 63.100 0.107 0.000 0.850 243 P CB -0.326 31.424 31.700 0.083 0.000 1.324 244 G N 0.446 109.333 108.800 0.145 0.000 2.668 244 G HA2 -0.066 3.874 3.960 -0.034 0.000 0.266 244 G HA3 -0.066 3.874 3.960 -0.034 0.000 0.266 244 G C 0.368 175.328 174.900 0.100 0.000 1.328 244 G CA 0.033 45.217 45.100 0.139 0.000 0.911 244 G HN 0.542 nan 8.290 nan 0.000 0.567 245 A N -2.945 119.924 122.820 0.082 0.000 1.663 245 A HA 0.649 4.948 4.320 -0.034 0.000 0.152 245 A C 2.119 179.678 177.584 -0.041 0.000 1.634 245 A CA 0.904 52.961 52.037 0.033 0.000 1.780 245 A CB -0.400 18.633 19.000 0.055 0.000 1.649 245 A HN 1.148 nan 8.150 nan 0.000 1.147 246 L N 0.679 121.871 121.223 -0.051 0.000 2.191 246 L HA 0.035 4.355 4.340 -0.034 0.000 0.212 246 L C 0.003 176.766 176.870 -0.177 0.000 1.103 246 L CA 1.488 56.235 54.840 -0.155 0.000 0.769 246 L CB -0.324 41.640 42.059 -0.158 0.000 0.908 246 L HN 0.376 nan 8.230 nan 0.000 0.438 247 I N 1.252 121.759 120.570 -0.104 0.000 2.782 247 I HA 0.227 4.376 4.170 -0.034 0.000 0.279 247 I C -2.116 173.978 176.117 -0.038 0.000 1.247 247 I CA -1.560 59.668 61.300 -0.120 0.000 1.062 247 I CB 0.754 38.679 38.000 -0.125 0.000 1.421 247 I HN -0.122 nan 8.210 nan 0.000 0.558 248 P HA 0.171 nan 4.420 nan 0.000 0.272 248 P C -1.899 175.359 177.300 -0.071 0.000 1.254 248 P CA -0.773 62.320 63.100 -0.012 0.000 0.795 248 P CB -0.007 31.673 31.700 -0.033 0.000 1.022 249 P HA -0.207 nan 4.420 nan 0.000 0.217 249 P C 1.409 178.477 177.300 -0.387 0.000 1.148 249 P CA 1.933 64.833 63.100 -0.333 0.000 0.828 249 P CB -0.559 31.073 31.700 -0.112 0.000 0.783 250 A N 0.308 123.000 122.820 -0.212 0.000 1.908 250 A HA -0.240 4.059 4.320 -0.034 0.000 0.218 250 A C 2.407 179.871 177.584 -0.199 0.000 1.181 250 A CA 2.259 54.186 52.037 -0.184 0.000 0.627 250 A CB -1.290 17.639 19.000 -0.117 0.000 0.818 250 A HN 0.188 nan 8.150 nan 0.000 0.445 251 E N 0.008 120.095 120.200 -0.189 0.000 2.028 251 E HA 0.026 4.356 4.350 -0.034 0.000 0.190 251 E C 2.070 178.549 176.600 -0.202 0.000 0.984 251 E CA 1.522 57.824 56.400 -0.164 0.000 0.800 251 E CB -0.561 29.051 29.700 -0.147 0.000 0.758 251 E HN 0.428 nan 8.360 nan 0.000 0.448 252 A N 0.945 123.589 122.820 -0.294 0.000 1.948 252 A HA -0.183 4.117 4.320 -0.034 0.000 0.220 252 A C 2.428 179.782 177.584 -0.384 0.000 1.177 252 A CA 2.423 54.242 52.037 -0.362 0.000 0.636 252 A CB -1.102 17.488 19.000 -0.683 0.000 0.815 252 A HN 0.403 nan 8.150 nan 0.000 0.449 253 A N -0.799 121.761 122.820 -0.433 0.000 1.873 253 A HA -0.118 4.182 4.320 -0.034 0.000 0.215 253 A C 2.244 179.723 177.584 -0.174 0.000 1.186 253 A CA 1.520 53.374 52.037 -0.305 0.000 0.616 253 A CB -0.482 18.345 19.000 -0.288 0.000 0.823 253 A HN 0.525 nan 8.150 nan 0.000 0.442 254 R N -0.607 119.803 120.500 -0.150 0.000 2.097 254 R HA -0.102 4.218 4.340 -0.034 0.000 0.236 254 R C 1.993 178.253 176.300 -0.067 0.000 1.135 254 R CA 1.800 57.846 56.100 -0.090 0.000 0.934 254 R CB -0.518 29.736 30.300 -0.077 0.000 0.846 254 R HN 0.533 nan 8.270 nan 0.000 0.431 255 L N 0.137 121.316 121.223 -0.072 0.000 2.353 255 L HA -0.102 4.218 4.340 -0.034 0.000 0.220 255 L C 2.274 179.106 176.870 -0.065 0.000 1.133 255 L CA 0.634 55.445 54.840 -0.048 0.000 0.798 255 L CB -0.375 41.682 42.059 -0.004 0.000 0.922 255 L HN 0.306 nan 8.230 nan 0.000 0.445 256 A N -0.713 122.058 122.820 -0.082 0.000 2.225 256 A HA -0.144 4.156 4.320 -0.034 0.000 0.215 256 A C 1.996 179.548 177.584 -0.053 0.000 1.164 256 A CA 1.421 53.416 52.037 -0.071 0.000 0.710 256 A CB -0.148 18.803 19.000 -0.081 0.000 0.780 256 A HN 0.456 nan 8.150 nan 0.000 0.473 257 E N -2.604 117.568 120.200 -0.047 0.000 2.583 257 E HA 0.008 4.338 4.350 -0.034 0.000 0.204 257 E C 1.818 178.407 176.600 -0.020 0.000 0.860 257 E CA 0.708 57.089 56.400 -0.032 0.000 1.473 257 E CB -0.496 29.187 29.700 -0.028 0.000 1.469 257 E HN 0.407 nan 8.360 nan 0.000 0.788 258 S N 0.637 116.332 115.700 -0.009 0.000 2.387 258 S HA -0.057 4.393 4.470 -0.034 0.000 0.230 258 S C 0.994 175.576 174.600 -0.031 0.000 1.035 258 S CA 0.861 59.088 58.200 0.045 0.000 1.014 258 S CB -0.070 63.186 63.200 0.094 0.000 0.836 258 S HN 0.059 nan 8.310 nan 0.000 0.466 259 L N 2.869 124.014 121.223 -0.130 0.000 2.296 259 L HA 0.473 4.793 4.340 -0.034 0.000 0.286 259 L C -2.337 174.467 176.870 -0.111 0.000 1.023 259 L CA -2.452 52.271 54.840 -0.195 0.000 0.812 259 L CB 1.475 43.399 42.059 -0.225 0.000 1.223 259 L HN 0.077 nan 8.230 nan 0.000 0.421 260 P HA 0.059 nan 4.420 nan 0.000 0.275 260 P C -0.676 176.592 177.300 -0.054 0.000 1.228 260 P CA -0.184 62.874 63.100 -0.069 0.000 0.786 260 P CB 0.495 32.149 31.700 -0.076 0.000 0.927 261 N N -1.315 117.369 118.700 -0.025 0.000 2.696 261 N HA -0.165 4.554 4.740 -0.034 0.000 0.256 261 N C -0.646 174.874 175.510 0.017 0.000 1.031 261 N CA 0.597 53.650 53.050 0.006 0.000 0.730 261 N CB -1.923 36.573 38.487 0.015 0.000 0.894 261 N HN 0.525 nan 8.380 nan 0.000 0.544 262 C N 1.186 120.480 119.300 -0.010 0.000 2.407 262 C HA 0.411 4.851 4.460 -0.034 0.000 0.328 262 C C 0.360 175.320 174.990 -0.051 0.000 1.137 262 C CA -1.074 57.922 59.018 -0.038 0.000 1.390 262 C CB 0.356 28.057 27.740 -0.064 0.000 1.989 262 C HN 0.404 nan 8.230 nan 0.000 0.432 263 K N 4.056 124.410 120.400 -0.077 0.000 2.205 263 K HA 0.594 4.894 4.320 -0.034 0.000 0.279 263 K C 0.308 176.802 176.600 -0.177 0.000 1.027 263 K CA 0.071 56.296 56.287 -0.104 0.000 0.932 263 K CB 0.989 33.434 32.500 -0.092 0.000 1.032 263 K HN 0.816 nan 8.250 nan 0.000 0.466 264 T N -0.455 114.040 114.554 -0.099 0.000 2.925 264 T HA 0.522 4.851 4.350 -0.034 0.000 0.285 264 T C -0.512 174.150 174.700 -0.064 0.000 1.021 264 T CA -0.865 61.204 62.100 -0.051 0.000 1.042 264 T CB 1.585 70.517 68.868 0.107 0.000 1.037 264 T HN 0.224 nan 8.240 nan 0.000 0.481 265 V N 2.013 121.834 119.914 -0.156 0.000 2.588 265 V HA 0.432 4.532 4.120 -0.034 0.000 0.304 265 V C -0.812 175.084 176.094 -0.330 0.000 1.042 265 V CA -0.846 61.331 62.300 -0.205 0.000 0.877 265 V CB 1.908 33.524 31.823 -0.344 0.000 0.996 265 V HN 1.050 nan 8.190 nan 0.000 0.425 266 D N 3.912 124.047 120.400 -0.442 0.000 2.317 266 D HA 0.289 4.909 4.640 -0.034 0.000 0.234 266 D C 0.823 176.814 176.300 -0.514 0.000 1.112 266 D CA -0.335 53.094 54.000 -0.951 0.000 0.840 266 D CB 1.469 41.787 40.800 -0.805 0.000 1.078 266 D HN 0.595 nan 8.370 nan 0.000 0.486 267 I N 1.156 121.456 120.570 -0.450 0.000 3.793 267 I HA 0.398 4.547 4.170 -0.034 0.000 0.315 267 I C 0.981 176.986 176.117 -0.187 0.000 1.275 267 I CA -0.015 61.165 61.300 -0.200 0.000 1.214 267 I CB -0.100 37.848 38.000 -0.087 0.000 1.018 267 I HN 0.465 nan 8.210 nan 0.000 0.439 268 G N 1.657 110.293 108.800 -0.273 0.000 2.482 268 G HA2 -0.177 3.763 3.960 -0.034 0.000 0.214 268 G HA3 -0.177 3.763 3.960 -0.034 0.000 0.214 268 G C -2.781 172.053 174.900 -0.109 0.000 1.271 268 G CA -0.614 44.384 45.100 -0.171 0.000 0.944 268 G HN 0.246 nan 8.290 nan 0.000 0.568 269 P HA 0.470 nan 4.420 nan 0.000 0.263 269 P C 0.409 177.708 177.300 -0.001 0.000 1.195 269 P CA 1.436 64.531 63.100 -0.008 0.000 0.762 269 P CB 0.888 32.593 31.700 0.008 0.000 0.799 270 G N 1.655 110.471 108.800 0.026 0.000 2.673 270 G HA2 0.481 4.421 3.960 -0.034 0.000 0.292 270 G HA3 0.481 4.421 3.960 -0.034 0.000 0.292 270 G C -0.766 174.182 174.900 0.079 0.000 1.450 270 G CA -0.555 44.571 45.100 0.043 0.000 0.837 270 G HN 0.385 nan 8.290 nan 0.000 0.505 271 L N -1.072 120.206 121.223 0.091 0.000 2.838 271 L HA 0.417 4.737 4.340 -0.034 0.000 0.184 271 L C 1.855 178.808 176.870 0.138 0.000 1.336 271 L CA -0.021 54.892 54.840 0.121 0.000 2.330 271 L CB 0.049 42.190 42.059 0.138 0.000 2.220 271 L HN 0.711 nan 8.230 nan 0.000 1.026 272 H N -1.942 117.134 119.070 0.010 0.000 2.594 272 H HA 0.160 4.697 4.556 -0.032 0.000 0.274 272 H C -0.069 175.138 175.328 -0.201 0.000 0.982 272 H CA 0.180 56.159 56.048 -0.115 0.000 1.228 272 H CB 0.405 30.025 29.762 -0.237 0.000 1.447 272 H HN 0.197 nan 8.280 nan 0.000 0.485 273 Y N 2.207 122.525 120.300 0.031 0.000 2.826 273 Y HA 0.157 4.686 4.550 -0.035 0.000 0.371 273 Y C 1.133 176.925 175.900 -0.180 0.000 1.252 273 Y CA -0.254 57.775 58.100 -0.119 0.000 1.813 273 Y CB -0.135 38.310 38.460 -0.026 0.000 1.913 273 Y HN 0.218 nan 8.280 nan 0.000 0.447 274 L N -0.341 120.780 121.223 -0.170 0.000 2.189 274 L HA -0.307 4.012 4.340 -0.034 0.000 0.214 274 L C 1.747 178.540 176.870 -0.128 0.000 1.097 274 L CA 1.359 56.130 54.840 -0.115 0.000 0.764 274 L CB -0.234 41.752 42.059 -0.121 0.000 0.900 274 L HN 0.472 nan 8.230 nan 0.000 0.436 275 Q N -0.109 119.561 119.800 -0.215 0.000 2.181 275 Q HA -0.171 4.149 4.340 -0.034 0.000 0.205 275 Q C 1.862 177.810 176.000 -0.087 0.000 0.980 275 Q CA 1.163 56.849 55.803 -0.194 0.000 0.862 275 Q CB -0.104 28.425 28.738 -0.349 0.000 0.905 275 Q HN 0.421 nan 8.270 nan 0.000 0.429 276 E N -0.087 120.091 120.200 -0.037 0.000 2.489 276 E HA -0.029 4.301 4.350 -0.034 0.000 0.193 276 E C 0.456 177.067 176.600 0.019 0.000 1.057 276 E CA 0.316 56.726 56.400 0.017 0.000 0.866 276 E CB 0.359 30.092 29.700 0.055 0.000 0.916 276 E HN 0.404 nan 8.360 nan 0.000 0.500 277 D N 0.718 121.119 120.400 0.001 0.000 2.566 277 D HA -0.002 4.617 4.640 -0.034 0.000 0.253 277 D C 0.521 176.817 176.300 -0.008 0.000 0.992 277 D CA 0.521 54.524 54.000 0.005 0.000 0.940 277 D CB 0.316 41.121 40.800 0.008 0.000 1.095 277 D HN 0.071 nan 8.370 nan 0.000 0.480 278 N N 0.450 119.134 118.700 -0.027 0.000 2.711 278 N HA 0.117 4.837 4.740 -0.034 0.000 0.263 278 N C -2.245 173.232 175.510 -0.054 0.000 1.667 278 N CA -1.036 51.994 53.050 -0.033 0.000 0.785 278 N CB 1.597 40.061 38.487 -0.038 0.000 1.231 278 N HN -0.164 nan 8.380 nan 0.000 0.503 279 P HA -0.018 nan 4.420 nan 0.000 0.225 279 P C 0.284 177.516 177.300 -0.112 0.000 1.156 279 P CA 0.738 63.798 63.100 -0.067 0.000 0.787 279 P CB 0.588 32.274 31.700 -0.022 0.000 0.802 280 D N 0.304 120.660 120.400 -0.075 0.000 2.075 280 D HA -0.124 4.496 4.640 -0.034 0.000 0.196 280 D C 2.104 178.211 176.300 -0.321 0.000 0.985 280 D CA 0.841 54.755 54.000 -0.144 0.000 0.834 280 D CB -0.854 39.986 40.800 0.067 0.000 0.987 280 D HN 0.006 nan 8.370 nan 0.000 0.452 281 L N 1.539 122.688 121.223 -0.124 0.000 2.010 281 L HA -0.226 4.094 4.340 -0.034 0.000 0.219 281 L C 2.390 179.228 176.870 -0.054 0.000 1.077 281 L CA 1.531 56.331 54.840 -0.065 0.000 0.773 281 L CB -0.704 41.350 42.059 -0.009 0.000 0.892 281 L HN 0.068 nan 8.230 nan 0.000 0.436 282 I N -0.852 119.653 120.570 -0.108 0.000 2.236 282 I HA -0.317 3.833 4.170 -0.034 0.000 0.249 282 I C 2.367 178.377 176.117 -0.179 0.000 1.102 282 I CA 1.520 62.665 61.300 -0.259 0.000 1.365 282 I CB -1.117 36.607 38.000 -0.461 0.000 1.051 282 I HN 0.488 nan 8.210 nan 0.000 0.420 283 G N -0.122 108.518 108.800 -0.268 0.000 2.408 283 G HA2 -0.146 3.794 3.960 -0.034 0.000 0.213 283 G HA3 -0.146 3.794 3.960 -0.034 0.000 0.213 283 G C 1.695 176.524 174.900 -0.118 0.000 1.177 283 G CA 0.665 45.632 45.100 -0.221 0.000 0.802 283 G HN 0.403 nan 8.290 nan 0.000 0.533 284 S N 1.262 116.793 115.700 -0.283 0.000 2.368 284 S HA -0.163 4.287 4.470 -0.034 0.000 0.226 284 S C 2.069 176.743 174.600 0.124 0.000 1.044 284 S CA 1.496 59.726 58.200 0.051 0.000 1.062 284 S CB -0.253 62.972 63.200 0.041 0.000 0.931 284 S HN 0.359 nan 8.310 nan 0.000 0.440 285 E N 0.565 120.850 120.200 0.142 0.000 2.216 285 E HA 0.037 4.367 4.350 -0.034 0.000 0.192 285 E C 2.125 178.902 176.600 0.295 0.000 0.988 285 E CA 0.327 56.850 56.400 0.205 0.000 0.834 285 E CB -0.233 29.586 29.700 0.198 0.000 0.772 285 E HN 0.410 nan 8.360 nan 0.000 0.479 286 I N 1.329 122.090 120.570 0.319 0.000 2.179 286 I HA -0.207 3.942 4.170 -0.034 0.000 0.242 286 I C 2.468 178.753 176.117 0.279 0.000 1.088 286 I CA 1.026 62.545 61.300 0.365 0.000 1.357 286 I CB -1.574 36.589 38.000 0.271 0.000 1.051 286 I HN -0.064 nan 8.210 nan 0.000 0.409 287 A N 0.756 123.702 122.820 0.209 0.000 1.892 287 A HA -0.272 4.028 4.320 -0.034 0.000 0.218 287 A C 2.579 180.253 177.584 0.151 0.000 1.188 287 A CA 2.218 54.354 52.037 0.166 0.000 0.631 287 A CB -0.732 18.385 19.000 0.194 0.000 0.822 287 A HN 0.390 nan 8.150 nan 0.000 0.447 288 R N -2.127 118.482 120.500 0.182 0.000 2.073 288 R HA -0.156 4.163 4.340 -0.034 0.000 0.229 288 R C 1.964 178.372 176.300 0.179 0.000 1.120 288 R CA 1.510 57.706 56.100 0.160 0.000 0.967 288 R CB -0.390 30.003 30.300 0.154 0.000 0.862 288 R HN 0.718 nan 8.270 nan 0.000 0.436 289 W N 0.834 122.150 121.300 0.027 0.000 2.519 289 W HA -0.034 4.617 4.660 -0.015 0.000 0.266 289 W C 0.970 177.485 176.519 -0.007 0.000 1.253 289 W CA 0.805 58.155 57.345 0.009 0.000 1.274 289 W CB -0.005 29.462 29.460 0.012 0.000 1.114 289 W HN 0.065 nan 8.180 nan 0.000 0.596 290 L N 0.942 122.078 121.223 -0.145 0.000 2.023 290 L HA -0.056 4.263 4.340 -0.034 0.000 0.205 290 L C -0.126 176.622 176.870 -0.202 0.000 1.073 290 L CA 1.009 55.624 54.840 -0.374 0.000 0.745 290 L CB -2.010 39.765 42.059 -0.473 0.000 0.900 290 L HN -0.168 nan 8.230 nan 0.000 0.435 291 P HA -0.216 nan 4.420 nan 0.000 0.215 291 P C 0.898 178.168 177.300 -0.049 0.000 1.157 291 P CA 1.726 64.838 63.100 0.020 0.000 0.874 291 P CB -0.084 31.641 31.700 0.042 0.000 0.790 292 A N -1.275 121.497 122.820 -0.080 0.000 2.223 292 A HA 0.074 4.374 4.320 -0.034 0.000 0.222 292 A C 0.744 178.244 177.584 -0.140 0.000 1.317 292 A CA 0.521 52.508 52.037 -0.083 0.000 0.985 292 A CB -1.484 17.486 19.000 -0.051 0.000 0.858 292 A HN 0.115 nan 8.150 nan 0.000 0.496 293 L N 0.000 121.110 121.223 -0.188 0.000 2.949 293 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 293 L CA 0.000 54.711 54.840 -0.215 0.000 0.813 293 L CB 0.000 41.837 42.059 -0.370 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502