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 2xc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 4.473 125.089 120.570 0.076 0.000 2.478 2 I HA 0.678 4.848 4.170 0.001 0.000 0.287 2 I C -1.712 174.502 176.117 0.163 0.000 1.042 2 I CA -0.672 60.711 61.300 0.138 0.000 1.067 2 I CB 1.726 39.788 38.000 0.103 0.000 1.233 2 I HN 0.508 nan 8.210 nan 0.000 0.431 3 V N 7.936 127.975 119.914 0.208 0.000 2.459 3 V HA 0.448 4.569 4.120 0.001 0.000 0.295 3 V C -0.405 175.830 176.094 0.235 0.000 1.029 3 V CA -0.653 61.779 62.300 0.219 0.000 0.874 3 V CB 1.806 33.772 31.823 0.238 0.000 0.985 3 V HN 0.581 nan 8.190 nan 0.000 0.438 4 L N 5.281 126.636 121.223 0.220 0.000 2.319 4 L HA 0.628 4.968 4.340 0.001 0.000 0.281 4 L C -1.265 175.726 176.870 0.202 0.000 1.005 4 L CA -0.456 54.490 54.840 0.176 0.000 0.828 4 L CB 1.172 43.295 42.059 0.108 0.000 1.227 4 L HN 0.634 nan 8.230 nan 0.000 0.415 5 F N 5.805 125.744 119.950 -0.019 0.000 2.420 5 F HA 0.624 5.152 4.527 0.002 0.000 0.342 5 F C -0.871 174.816 175.800 -0.190 0.000 1.113 5 F CA -0.595 57.295 58.000 -0.183 0.000 1.059 5 F CB 1.529 40.389 39.000 -0.233 0.000 1.128 5 F HN 0.097 nan 8.300 nan 0.000 0.475 6 V N 5.914 125.343 119.914 -0.809 0.000 2.448 6 V HA 0.308 4.429 4.120 0.001 0.000 0.295 6 V C -0.881 174.569 176.094 -1.074 0.000 1.025 6 V CA -0.819 61.078 62.300 -0.670 0.000 0.859 6 V CB 1.510 33.156 31.823 -0.296 0.000 0.988 6 V HN 0.715 nan 8.190 nan 0.000 0.431 7 D N 4.495 124.428 120.400 -0.779 0.000 2.505 7 D HA 0.322 4.962 4.640 0.001 0.000 0.250 7 D C -1.046 175.109 176.300 -0.242 0.000 1.164 7 D CA -0.464 53.114 54.000 -0.703 0.000 0.870 7 D CB 1.314 41.768 40.800 -0.577 0.000 1.160 7 D HN 0.231 nan 8.370 nan 0.000 0.549 8 F N 2.691 122.415 119.950 -0.378 0.000 2.494 8 F HA 0.144 4.672 4.527 0.001 0.000 0.369 8 F C 1.078 176.797 175.800 -0.135 0.000 1.098 8 F CA -0.960 56.894 58.000 -0.243 0.000 1.154 8 F CB -0.292 38.484 39.000 -0.373 0.000 1.103 8 F HN 0.126 nan 8.300 nan 0.000 0.549 9 D N 3.689 124.130 120.400 0.068 0.000 2.525 9 D HA -0.145 4.496 4.640 0.001 0.000 0.235 9 D C 0.395 176.749 176.300 0.090 0.000 1.137 9 D CA 0.288 54.233 54.000 -0.090 0.000 0.868 9 D CB 0.104 40.905 40.800 0.001 0.000 1.180 9 D HN 0.535 nan 8.370 nan 0.000 0.465 10 Y N 0.153 120.485 120.300 0.052 0.000 2.935 10 Y HA -0.313 4.238 4.550 0.001 0.000 0.218 10 Y C 1.415 177.343 175.900 0.048 0.000 1.121 10 Y CA -0.228 57.885 58.100 0.021 0.000 1.022 10 Y CB -2.254 36.218 38.460 0.020 0.000 1.179 10 Y HN 0.362 nan 8.280 nan 0.000 0.541 11 F N 0.311 120.258 119.950 -0.004 0.000 2.053 11 F HA -0.413 4.114 4.527 0.001 0.000 0.295 11 F C 2.215 178.016 175.800 0.002 0.000 1.102 11 F CA 2.211 60.223 58.000 0.021 0.000 1.225 11 F CB -0.679 38.342 39.000 0.034 0.000 0.961 11 F HN 0.264 nan 8.300 nan 0.000 0.495 12 Y N -0.048 120.010 120.300 -0.404 0.000 2.165 12 Y HA -0.138 4.413 4.550 0.001 0.000 0.286 12 Y C 2.646 178.188 175.900 -0.596 0.000 1.155 12 Y CA 0.811 58.354 58.100 -0.928 0.000 1.164 12 Y CB -1.831 36.218 38.460 -0.686 0.000 0.978 12 Y HN 0.175 nan 8.280 nan 0.000 0.513 13 A N -0.444 122.321 122.820 -0.093 0.000 1.930 13 A HA -0.194 4.127 4.320 0.001 0.000 0.217 13 A C 2.268 179.811 177.584 -0.068 0.000 1.175 13 A CA 1.414 53.419 52.037 -0.055 0.000 0.627 13 A CB -0.684 18.308 19.000 -0.013 0.000 0.815 13 A HN 0.489 nan 8.150 nan 0.000 0.443 14 Q N -0.423 119.345 119.800 -0.054 0.000 2.119 14 Q HA -0.112 4.229 4.340 0.001 0.000 0.201 14 Q C 2.071 178.013 176.000 -0.097 0.000 0.972 14 Q CA 1.630 57.415 55.803 -0.031 0.000 0.847 14 Q CB -0.168 28.607 28.738 0.062 0.000 0.903 14 Q HN 0.480 nan 8.270 nan 0.000 0.433 15 V N 1.279 121.048 119.914 -0.242 0.000 2.343 15 V HA -0.234 3.886 4.120 0.001 0.000 0.247 15 V C 2.116 178.178 176.094 -0.053 0.000 1.051 15 V CA 1.672 63.854 62.300 -0.197 0.000 1.036 15 V CB -0.448 31.182 31.823 -0.322 0.000 0.654 15 V HN 0.332 nan 8.190 nan 0.000 0.451 16 E N 0.069 120.246 120.200 -0.038 0.000 2.110 16 E HA -0.231 4.119 4.350 0.001 0.000 0.193 16 E C 2.189 178.791 176.600 0.003 0.000 0.988 16 E CA 1.221 57.636 56.400 0.026 0.000 0.804 16 E CB -0.176 29.548 29.700 0.039 0.000 0.745 16 E HN 0.707 nan 8.360 nan 0.000 0.458 17 E N 0.191 120.381 120.200 -0.017 0.000 2.106 17 E HA -0.097 4.254 4.350 0.001 0.000 0.192 17 E C 2.172 178.768 176.600 -0.007 0.000 0.984 17 E CA 0.783 57.176 56.400 -0.013 0.000 0.806 17 E CB 0.135 29.824 29.700 -0.018 0.000 0.750 17 E HN 0.022 nan 8.360 nan 0.000 0.458 18 V N 0.969 120.877 119.914 -0.011 0.000 2.427 18 V HA -0.205 3.916 4.120 0.001 0.000 0.248 18 V C 1.960 178.055 176.094 0.002 0.000 1.051 18 V CA 1.133 63.430 62.300 -0.005 0.000 1.048 18 V CB -0.199 31.620 31.823 -0.007 0.000 0.666 18 V HN 0.213 nan 8.190 nan 0.000 0.456 19 L N 0.147 121.374 121.223 0.007 0.000 2.395 19 L HA 0.144 4.484 4.340 0.001 0.000 0.218 19 L C 1.016 177.891 176.870 0.009 0.000 1.130 19 L CA 1.239 56.086 54.840 0.012 0.000 0.826 19 L CB -0.573 41.499 42.059 0.020 0.000 0.941 19 L HN 0.417 nan 8.230 nan 0.000 0.451 20 N N -0.648 118.057 118.700 0.008 0.000 2.716 20 N HA 0.157 4.898 4.740 0.001 0.000 0.245 20 N C -2.133 173.379 175.510 0.003 0.000 1.495 20 N CA -1.397 51.657 53.050 0.006 0.000 0.759 20 N CB 0.974 39.467 38.487 0.009 0.000 1.261 20 N HN -0.161 nan 8.380 nan 0.000 0.515 21 P HA -0.146 nan 4.420 nan 0.000 0.224 21 P C 0.877 178.176 177.300 -0.000 0.000 1.142 21 P CA 0.927 64.027 63.100 -0.000 0.000 0.778 21 P CB 0.113 31.814 31.700 0.001 0.000 0.764 22 S N -1.232 114.469 115.700 0.001 0.000 2.561 22 S HA 0.016 4.487 4.470 0.001 0.000 0.225 22 S C 1.790 176.389 174.600 -0.001 0.000 0.977 22 S CA 0.155 58.356 58.200 0.001 0.000 0.926 22 S CB -1.231 61.971 63.200 0.003 0.000 0.769 22 S HN 0.137 nan 8.310 nan 0.000 0.533 23 L N 0.211 121.432 121.223 -0.003 0.000 2.492 23 L HA 0.195 4.535 4.340 0.001 0.000 0.223 23 L C 0.753 177.615 176.870 -0.013 0.000 1.132 23 L CA 0.132 54.966 54.840 -0.009 0.000 0.850 23 L CB -0.284 41.768 42.059 -0.012 0.000 0.966 23 L HN 0.173 nan 8.230 nan 0.000 0.454 24 K N 0.716 121.111 120.400 -0.009 0.000 2.511 24 K HA 0.083 4.404 4.320 0.001 0.000 0.280 24 K C 1.220 177.817 176.600 -0.006 0.000 1.008 24 K CA 0.777 57.059 56.287 -0.009 0.000 1.050 24 K CB 0.162 32.660 32.500 -0.004 0.000 0.889 24 K HN 0.258 nan 8.250 nan 0.000 0.484 25 G N 2.249 111.045 108.800 -0.006 0.000 2.234 25 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 25 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 25 G C -0.035 174.867 174.900 0.003 0.000 0.987 25 G CA 0.285 45.388 45.100 0.004 0.000 0.625 25 G HN 0.540 nan 8.290 nan 0.000 0.532 26 K N 0.952 121.345 120.400 -0.011 0.000 2.090 26 K HA 0.526 4.846 4.320 0.001 0.000 0.249 26 K C -2.725 173.852 176.600 -0.038 0.000 0.995 26 K CA -1.999 54.278 56.287 -0.017 0.000 0.914 26 K CB 1.185 33.672 32.500 -0.021 0.000 1.057 26 K HN -0.016 nan 8.250 nan 0.000 0.462 27 P HA 0.119 nan 4.420 nan 0.000 0.282 27 P C -1.164 176.056 177.300 -0.132 0.000 1.274 27 P CA -0.311 62.742 63.100 -0.078 0.000 0.770 27 P CB 0.789 32.453 31.700 -0.060 0.000 0.867 28 V N 5.246 125.076 119.914 -0.140 0.000 2.448 28 V HA 0.359 4.480 4.120 0.001 0.000 0.295 28 V C -0.106 175.889 176.094 -0.165 0.000 1.025 28 V CA -0.627 61.585 62.300 -0.146 0.000 0.859 28 V CB 2.282 34.051 31.823 -0.089 0.000 0.988 28 V HN 0.192 nan 8.190 nan 0.000 0.431 29 V N 5.567 125.344 119.914 -0.229 0.000 2.376 29 V HA 0.393 4.514 4.120 0.001 0.000 0.287 29 V C -0.186 175.882 176.094 -0.043 0.000 1.015 29 V CA -0.647 61.541 62.300 -0.187 0.000 0.834 29 V CB 1.808 33.379 31.823 -0.420 0.000 1.001 29 V HN 0.590 nan 8.190 nan 0.000 0.428 30 V N 4.486 124.420 119.914 0.033 0.000 2.406 30 V HA 0.386 4.506 4.120 0.001 0.000 0.272 30 V C 0.167 176.323 176.094 0.104 0.000 1.043 30 V CA -0.099 62.269 62.300 0.113 0.000 0.915 30 V CB 1.012 32.929 31.823 0.156 0.000 0.988 30 V HN 1.029 nan 8.190 nan 0.000 0.466 31 C N 4.194 123.546 119.300 0.087 0.000 2.719 31 C HA 0.710 5.171 4.460 0.001 0.000 0.327 31 C C 0.073 175.015 174.990 -0.080 0.000 1.238 31 C CA -0.938 58.023 59.018 -0.093 0.000 1.727 31 C CB 1.752 29.218 27.740 -0.456 0.000 2.256 31 C HN 0.535 nan 8.230 nan 0.000 0.489 32 V N 1.990 121.816 119.914 -0.146 0.000 2.294 32 V HA 0.293 4.414 4.120 0.001 0.000 0.272 32 V C -0.774 175.236 176.094 -0.140 0.000 1.027 32 V CA -0.000 62.279 62.300 -0.035 0.000 0.823 32 V CB -0.169 31.662 31.823 0.012 0.000 1.030 32 V HN 0.677 nan 8.190 nan 0.000 0.457 33 F N 3.331 123.287 119.950 0.011 0.000 2.438 33 F HA 0.184 4.711 4.527 0.001 0.000 0.360 33 F C 1.758 177.529 175.800 -0.049 0.000 1.118 33 F CA -0.075 57.906 58.000 -0.032 0.000 1.164 33 F CB 1.329 40.315 39.000 -0.024 0.000 1.131 33 F HN 0.589 nan 8.300 nan 0.000 0.527 34 S N 1.466 117.180 115.700 0.024 0.000 2.561 34 S HA 0.121 4.592 4.470 0.001 0.000 0.225 34 S C 1.734 176.323 174.600 -0.017 0.000 0.977 34 S CA 0.226 58.418 58.200 -0.012 0.000 0.926 34 S CB -0.458 62.697 63.200 -0.075 0.000 0.769 34 S HN 1.137 nan 8.310 nan 0.000 0.533 35 G N 1.773 110.562 108.800 -0.018 0.000 2.225 35 G HA2 -0.328 3.633 3.960 0.001 0.000 0.267 35 G HA3 -0.328 3.633 3.960 0.001 0.000 0.267 35 G C 0.780 175.652 174.900 -0.045 0.000 1.024 35 G CA 0.597 45.686 45.100 -0.019 0.000 0.784 35 G HN 0.569 nan 8.290 nan 0.000 0.507 36 R N -1.201 119.207 120.500 -0.154 0.000 2.210 36 R HA 0.420 4.760 4.340 0.001 0.000 0.203 36 R C 0.788 177.144 176.300 0.093 0.000 1.010 36 R CA 1.383 57.453 56.100 -0.049 0.000 1.008 36 R CB 0.122 30.395 30.300 -0.044 0.000 0.923 36 R HN 0.868 nan 8.270 nan 0.000 0.469 37 F N -3.062 116.916 119.950 0.046 0.000 2.842 37 F HA 0.240 4.767 4.527 0.001 0.000 0.319 37 F C -1.181 174.649 175.800 0.050 0.000 1.159 37 F CA -1.648 56.375 58.000 0.037 0.000 0.902 37 F CB 0.713 39.728 39.000 0.024 0.000 1.311 37 F HN -0.324 nan 8.300 nan 0.000 0.453 38 E N 1.458 121.847 120.200 0.315 0.000 2.585 38 E HA 0.015 4.365 4.350 0.001 0.000 0.252 38 E C -0.445 176.281 176.600 0.209 0.000 0.981 38 E CA 1.369 57.888 56.400 0.197 0.000 0.943 38 E CB -0.042 29.757 29.700 0.164 0.000 0.923 38 E HN 0.674 nan 8.360 nan 0.000 0.486 39 D N 1.856 122.331 120.400 0.125 0.000 3.012 39 D HA -0.182 4.459 4.640 0.001 0.000 0.222 39 D C -0.338 175.928 176.300 -0.056 0.000 1.167 39 D CA 1.354 55.431 54.000 0.129 0.000 0.854 39 D CB -1.577 39.287 40.800 0.108 0.000 1.107 39 D HN 0.463 nan 8.370 nan 0.000 0.421 40 S N -0.701 114.751 115.700 -0.413 0.000 2.549 40 S HA 0.595 5.065 4.470 0.001 0.000 0.279 40 S C 0.867 175.255 174.600 -0.353 0.000 1.321 40 S CA 0.639 58.337 58.200 -0.838 0.000 1.054 40 S CB 2.353 64.515 63.200 -1.729 0.000 0.899 40 S HN 0.954 nan 8.310 nan 0.000 0.497 41 G N 1.094 109.746 108.800 -0.246 0.000 2.302 41 G HA2 0.540 4.500 3.960 0.001 0.000 0.276 41 G HA3 0.540 4.500 3.960 0.001 0.000 0.276 41 G C -0.870 173.941 174.900 -0.147 0.000 1.316 41 G CA -0.206 44.783 45.100 -0.186 0.000 0.988 41 G HN 1.833 nan 8.290 nan 0.000 0.479 42 A N -1.647 121.081 122.820 -0.154 0.000 2.594 42 A HA 0.868 5.188 4.320 0.001 0.000 0.291 42 A C -0.538 176.987 177.584 -0.099 0.000 1.105 42 A CA -0.071 51.909 52.037 -0.096 0.000 0.694 42 A CB 1.521 20.497 19.000 -0.040 0.000 1.291 42 A HN 1.886 nan 8.150 nan 0.000 0.410 43 V N 1.337 121.228 119.914 -0.038 0.000 2.555 43 V HA 0.400 4.521 4.120 0.001 0.000 0.286 43 V C 1.330 177.438 176.094 0.024 0.000 1.044 43 V CA 0.845 63.143 62.300 -0.003 0.000 1.026 43 V CB 0.886 32.727 31.823 0.030 0.000 0.981 43 V HN 1.235 nan 8.190 nan 0.000 0.480 44 A N 4.226 127.083 122.820 0.060 0.000 1.956 44 A HA 0.356 4.676 4.320 0.001 0.000 0.212 44 A C 0.901 178.537 177.584 0.087 0.000 1.188 44 A CA 0.723 52.829 52.037 0.115 0.000 0.675 44 A CB 0.318 19.459 19.000 0.236 0.000 0.845 44 A HN 0.733 nan 8.150 nan 0.000 0.455 45 T N -1.380 113.226 114.554 0.086 0.000 3.087 45 T HA 0.591 4.942 4.350 0.001 0.000 0.351 45 T C -1.181 173.551 174.700 0.053 0.000 1.520 45 T CA 0.123 62.250 62.100 0.046 0.000 1.111 45 T CB 1.614 70.474 68.868 -0.014 0.000 1.353 45 T HN 0.926 nan 8.240 nan 0.000 0.481 46 A N 2.610 125.468 122.820 0.063 0.000 2.498 46 A HA 0.849 5.169 4.320 0.001 0.000 0.298 46 A C -0.330 177.246 177.584 -0.012 0.000 1.075 46 A CA -1.001 51.041 52.037 0.007 0.000 0.714 46 A CB 1.144 20.134 19.000 -0.016 0.000 1.299 46 A HN 0.858 nan 8.150 nan 0.000 0.407 47 N N -0.063 118.534 118.700 -0.172 0.000 2.364 47 N HA 0.114 4.854 4.740 0.001 0.000 0.264 47 N C 0.634 175.798 175.510 -0.577 0.000 1.263 47 N CA -0.171 52.563 53.050 -0.527 0.000 0.959 47 N CB -0.131 38.133 38.487 -0.372 0.000 1.204 47 N HN 0.657 nan 8.380 nan 0.000 0.550 48 Y N -0.157 119.533 120.300 -1.016 0.000 2.165 48 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 48 Y C 1.573 177.334 175.900 -0.232 0.000 1.155 48 Y CA 2.024 59.834 58.100 -0.483 0.000 1.164 48 Y CB -0.258 37.993 38.460 -0.347 0.000 0.978 48 Y HN 0.669 nan 8.280 nan 0.000 0.513 49 E N -0.009 120.045 120.200 -0.243 0.000 2.209 49 E HA -0.181 4.169 4.350 0.001 0.000 0.196 49 E C 2.163 178.696 176.600 -0.111 0.000 0.993 49 E CA 1.428 57.724 56.400 -0.173 0.000 0.819 49 E CB -0.391 29.282 29.700 -0.045 0.000 0.745 49 E HN 0.569 nan 8.360 nan 0.000 0.477 50 A N 0.163 122.905 122.820 -0.131 0.000 1.973 50 A HA 0.078 4.399 4.320 0.001 0.000 0.210 50 A C 1.932 179.484 177.584 -0.053 0.000 1.200 50 A CA 0.332 52.352 52.037 -0.028 0.000 0.707 50 A CB 0.035 18.992 19.000 -0.072 0.000 0.862 50 A HN 0.003 nan 8.150 nan 0.000 0.461 51 R N 0.767 121.176 120.500 -0.151 0.000 2.096 51 R HA -0.155 4.185 4.340 0.001 0.000 0.235 51 R C 2.129 178.299 176.300 -0.216 0.000 1.127 51 R CA 1.661 57.694 56.100 -0.112 0.000 0.968 51 R CB -0.343 29.953 30.300 -0.007 0.000 0.861 51 R HN 0.733 nan 8.270 nan 0.000 0.440 52 K N -0.212 119.877 120.400 -0.518 0.000 2.280 52 K HA -0.125 4.196 4.320 0.001 0.000 0.202 52 K C 0.971 177.277 176.600 -0.490 0.000 1.047 52 K CA 1.412 57.326 56.287 -0.622 0.000 0.942 52 K CB -0.124 31.767 32.500 -1.015 0.000 0.739 52 K HN 0.165 nan 8.250 nan 0.000 0.457 53 F N 0.728 120.586 119.950 -0.152 0.000 2.660 53 F HA 0.287 4.815 4.527 0.001 0.000 0.302 53 F C 1.257 177.025 175.800 -0.053 0.000 1.103 53 F CA 0.196 58.145 58.000 -0.085 0.000 1.340 53 F CB 1.031 39.985 39.000 -0.075 0.000 1.048 53 F HN 0.335 nan 8.300 nan 0.000 0.551 54 G N 0.275 109.117 108.800 0.069 0.000 2.157 54 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 54 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 54 G C -0.057 174.877 174.900 0.057 0.000 0.979 54 G CA -0.061 45.072 45.100 0.055 0.000 0.650 54 G HN 0.107 nan 8.290 nan 0.000 0.529 55 V N 2.381 122.333 119.914 0.065 0.000 2.353 55 V HA 0.580 4.700 4.120 0.001 0.000 0.264 55 V C 0.580 176.697 176.094 0.038 0.000 1.049 55 V CA 0.735 63.069 62.300 0.057 0.000 0.896 55 V CB 0.809 32.670 31.823 0.063 0.000 1.025 55 V HN 0.702 nan 8.190 nan 0.000 0.475 56 K N 3.818 124.242 120.400 0.040 0.000 2.469 56 K HA 0.894 5.215 4.320 0.001 0.000 0.268 56 K C -0.415 176.206 176.600 0.035 0.000 1.027 56 K CA -0.962 55.349 56.287 0.040 0.000 0.893 56 K CB 1.797 34.321 32.500 0.041 0.000 1.460 56 K HN 0.460 nan 8.250 nan 0.000 0.449 57 A N 0.109 122.948 122.820 0.032 0.000 2.566 57 A HA 0.380 4.700 4.320 0.001 0.000 0.245 57 A C 1.237 178.832 177.584 0.019 0.000 1.056 57 A CA 1.268 53.319 52.037 0.024 0.000 0.757 57 A CB -1.421 17.587 19.000 0.012 0.000 0.979 57 A HN 1.423 nan 8.150 nan 0.000 0.508 58 G N 1.600 110.410 108.800 0.017 0.000 2.232 58 G HA2 -0.213 3.747 3.960 0.001 0.000 0.226 58 G HA3 -0.213 3.747 3.960 0.001 0.000 0.226 58 G C 0.411 175.319 174.900 0.014 0.000 0.996 58 G CA 0.089 45.197 45.100 0.013 0.000 0.626 58 G HN 1.340 nan 8.290 nan 0.000 0.509 59 I N 3.279 123.861 120.570 0.020 0.000 2.496 59 I HA 0.412 4.582 4.170 0.001 0.000 0.285 59 I C -1.796 174.332 176.117 0.017 0.000 1.080 59 I CA -2.145 59.169 61.300 0.024 0.000 1.404 59 I CB 1.176 39.198 38.000 0.036 0.000 1.403 59 I HN -0.072 nan 8.210 nan 0.000 0.539 60 P HA 0.050 nan 4.420 nan 0.000 0.266 60 P C 0.757 178.058 177.300 0.001 0.000 1.195 60 P CA 0.208 63.313 63.100 0.009 0.000 0.768 60 P CB 0.596 32.316 31.700 0.034 0.000 0.838 61 I N 2.210 122.754 120.570 -0.044 0.000 2.208 61 I HA -0.262 3.909 4.170 0.001 0.000 0.245 61 I C 2.122 178.208 176.117 -0.053 0.000 1.097 61 I CA 1.476 62.733 61.300 -0.071 0.000 1.363 61 I CB -0.429 37.453 38.000 -0.196 0.000 1.051 61 I HN 0.197 nan 8.210 nan 0.000 0.413 62 V N 0.566 120.476 119.914 -0.007 0.000 2.287 62 V HA -0.297 3.824 4.120 0.001 0.000 0.248 62 V C 2.471 178.568 176.094 0.005 0.000 1.053 62 V CA 2.002 64.309 62.300 0.011 0.000 1.027 62 V CB -0.564 31.305 31.823 0.077 0.000 0.646 62 V HN 0.368 nan 8.190 nan 0.000 0.447 63 E N 0.139 120.352 120.200 0.022 0.000 2.077 63 E HA -0.147 4.203 4.350 0.001 0.000 0.193 63 E C 2.244 178.866 176.600 0.037 0.000 0.989 63 E CA 1.474 57.890 56.400 0.026 0.000 0.800 63 E CB -0.642 29.076 29.700 0.031 0.000 0.746 63 E HN 0.572 nan 8.360 nan 0.000 0.452 64 A N 0.873 123.727 122.820 0.056 0.000 1.902 64 A HA -0.241 4.079 4.320 0.001 0.000 0.217 64 A C 1.922 179.587 177.584 0.136 0.000 1.181 64 A CA 1.737 53.847 52.037 0.122 0.000 0.623 64 A CB -0.367 18.765 19.000 0.220 0.000 0.818 64 A HN 0.122 nan 8.150 nan 0.000 0.443 65 K N -0.200 120.214 120.400 0.024 0.000 2.211 65 K HA -0.104 4.216 4.320 0.001 0.000 0.203 65 K C 1.891 178.496 176.600 0.008 0.000 1.050 65 K CA 1.364 57.635 56.287 -0.026 0.000 0.945 65 K CB -0.132 32.248 32.500 -0.200 0.000 0.732 65 K HN 0.462 nan 8.250 nan 0.000 0.451 66 K N 0.595 120.999 120.400 0.005 0.000 2.148 66 K HA -0.049 4.272 4.320 0.001 0.000 0.204 66 K C 2.007 178.607 176.600 0.000 0.000 1.050 66 K CA 0.999 57.286 56.287 0.001 0.000 0.942 66 K CB 0.002 32.504 32.500 0.003 0.000 0.724 66 K HN 0.130 nan 8.250 nan 0.000 0.446 67 I N 0.376 120.955 120.570 0.015 0.000 2.400 67 I HA -0.117 4.053 4.170 0.001 0.000 0.248 67 I C 0.840 176.928 176.117 -0.048 0.000 1.109 67 I CA 0.880 62.176 61.300 -0.006 0.000 1.425 67 I CB 0.274 38.291 38.000 0.028 0.000 1.094 67 I HN 0.004 nan 8.210 nan 0.000 0.425 68 L N 2.273 123.505 121.223 0.015 0.000 2.488 68 L HA 0.259 4.599 4.340 0.001 0.000 0.250 68 L C -1.696 175.244 176.870 0.118 0.000 1.280 68 L CA -1.072 53.768 54.840 0.000 0.000 0.929 68 L CB 1.138 43.193 42.059 -0.007 0.000 1.200 68 L HN -0.098 nan 8.230 nan 0.000 0.495 69 P HA -0.134 nan 4.420 nan 0.000 0.219 69 P C 0.374 177.746 177.300 0.120 0.000 1.146 69 P CA 1.250 64.394 63.100 0.073 0.000 0.808 69 P CB 0.325 32.034 31.700 0.015 0.000 0.779 70 N N -0.526 118.225 118.700 0.083 0.000 2.235 70 N HA 0.189 4.929 4.740 0.001 0.000 0.209 70 N C 0.792 176.347 175.510 0.074 0.000 1.122 70 N CA -0.067 53.028 53.050 0.075 0.000 0.845 70 N CB 0.309 38.808 38.487 0.020 0.000 1.004 70 N HN 0.131 nan 8.380 nan 0.000 0.499 71 A N 0.451 123.327 122.820 0.094 0.000 2.327 71 A HA 0.405 4.725 4.320 0.001 0.000 0.255 71 A C 0.323 177.849 177.584 -0.097 0.000 1.099 71 A CA -0.240 51.752 52.037 -0.074 0.000 0.801 71 A CB 0.540 19.394 19.000 -0.243 0.000 1.062 71 A HN -0.002 nan 8.150 nan 0.000 0.496 72 V N 1.098 120.895 119.914 -0.195 0.000 2.364 72 V HA 0.242 4.363 4.120 0.001 0.000 0.272 72 V C -1.122 174.826 176.094 -0.243 0.000 1.036 72 V CA 0.005 62.247 62.300 -0.097 0.000 0.880 72 V CB -0.125 31.672 31.823 -0.043 0.000 0.991 72 V HN 0.622 nan 8.190 nan 0.000 0.460 73 Y N 5.691 126.045 120.300 0.091 0.000 2.335 73 Y HA 0.663 5.214 4.550 0.001 0.000 0.339 73 Y C 0.089 176.105 175.900 0.194 0.000 0.987 73 Y CA -0.505 57.685 58.100 0.150 0.000 1.140 73 Y CB 1.168 39.752 38.460 0.208 0.000 1.173 73 Y HN 0.435 nan 8.280 nan 0.000 0.486 74 L N 6.229 127.623 121.223 0.284 0.000 2.370 74 L HA 0.601 4.941 4.340 0.001 0.000 0.266 74 L C -2.440 174.646 176.870 0.360 0.000 1.002 74 L CA -2.357 52.638 54.840 0.258 0.000 0.818 74 L CB 2.661 44.810 42.059 0.151 0.000 1.325 74 L HN 0.382 nan 8.230 nan 0.000 0.418 75 P HA 0.104 nan 4.420 nan 0.000 0.277 75 P C -0.861 176.572 177.300 0.222 0.000 1.240 75 P CA -0.584 62.725 63.100 0.350 0.000 0.798 75 P CB 1.134 32.944 31.700 0.183 0.000 0.979 76 M N 3.242 122.963 119.600 0.200 0.000 2.217 76 M HA 0.089 4.570 4.480 0.001 0.000 0.352 76 M C 0.396 176.665 176.300 -0.051 0.000 1.376 76 M CA 0.392 55.782 55.300 0.150 0.000 1.107 76 M CB 0.090 32.774 32.600 0.139 0.000 1.723 76 M HN 0.220 nan 8.290 nan 0.000 0.461 77 R N 3.733 124.022 120.500 -0.352 0.000 2.860 77 R HA 0.107 4.448 4.340 0.001 0.000 0.282 77 R C 0.554 176.132 176.300 -1.204 0.000 1.408 77 R CA -0.434 55.295 56.100 -0.619 0.000 1.636 77 R CB 0.503 30.504 30.300 -0.497 0.000 1.187 77 R HN 0.625 nan 8.270 nan 0.000 0.611 78 K N 1.643 121.645 120.400 -0.665 0.000 2.074 78 K HA -0.203 4.117 4.320 0.001 0.000 0.209 78 K C 1.083 177.502 176.600 -0.301 0.000 1.048 78 K CA 1.849 57.872 56.287 -0.440 0.000 0.926 78 K CB 0.278 32.697 32.500 -0.134 0.000 0.713 78 K HN 0.398 nan 8.250 nan 0.000 0.444 79 E N -0.706 119.351 120.200 -0.238 0.000 2.106 79 E HA -0.126 4.224 4.350 0.001 0.000 0.192 79 E C 1.910 178.437 176.600 -0.121 0.000 0.984 79 E CA 1.272 57.600 56.400 -0.119 0.000 0.806 79 E CB 0.020 29.679 29.700 -0.068 0.000 0.750 79 E HN 0.059 nan 8.360 nan 0.000 0.458 80 V N 0.924 120.691 119.914 -0.245 0.000 2.295 80 V HA -0.266 3.854 4.120 0.001 0.000 0.246 80 V C 1.983 178.062 176.094 -0.024 0.000 1.049 80 V CA 1.689 63.895 62.300 -0.157 0.000 1.024 80 V CB -0.702 30.990 31.823 -0.219 0.000 0.648 80 V HN 0.246 nan 8.190 nan 0.000 0.447 81 Y N 0.519 120.797 120.300 -0.037 0.000 2.207 81 Y HA -0.241 4.309 4.550 0.001 0.000 0.287 81 Y C 2.618 178.666 175.900 0.246 0.000 1.156 81 Y CA 1.439 59.557 58.100 0.030 0.000 1.182 81 Y CB -1.183 37.240 38.460 -0.061 0.000 0.979 81 Y HN 0.295 nan 8.280 nan 0.000 0.521 82 Q N 0.488 120.454 119.800 0.277 0.000 2.079 82 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 82 Q C 2.038 178.152 176.000 0.189 0.000 0.974 82 Q CA 1.733 57.678 55.803 0.237 0.000 0.840 82 Q CB -0.261 28.555 28.738 0.130 0.000 0.898 82 Q HN 0.552 nan 8.270 nan 0.000 0.430 83 Q N -0.926 118.953 119.800 0.131 0.000 2.079 83 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 83 Q C 2.096 178.180 176.000 0.141 0.000 0.974 83 Q CA 1.596 57.461 55.803 0.103 0.000 0.840 83 Q CB 0.062 28.836 28.738 0.059 0.000 0.898 83 Q HN 0.281 nan 8.270 nan 0.000 0.430 84 V N 0.423 120.453 119.914 0.193 0.000 2.343 84 V HA -0.262 3.859 4.120 0.001 0.000 0.247 84 V C 2.379 178.644 176.094 0.284 0.000 1.051 84 V CA 1.926 64.359 62.300 0.222 0.000 1.036 84 V CB -0.649 31.329 31.823 0.259 0.000 0.654 84 V HN 0.365 nan 8.190 nan 0.000 0.451 85 S N -0.202 115.749 115.700 0.418 0.000 2.370 85 S HA -0.226 4.244 4.470 0.001 0.000 0.226 85 S C 2.225 176.947 174.600 0.203 0.000 1.033 85 S CA 2.186 60.591 58.200 0.342 0.000 1.011 85 S CB -0.342 63.059 63.200 0.334 0.000 0.852 85 S HN 0.617 nan 8.310 nan 0.000 0.457 86 S N 1.407 117.204 115.700 0.162 0.000 2.368 86 S HA -0.036 4.434 4.470 0.001 0.000 0.225 86 S C 1.987 176.639 174.600 0.087 0.000 1.030 86 S CA 1.033 59.298 58.200 0.108 0.000 0.999 86 S CB -0.345 62.906 63.200 0.085 0.000 0.844 86 S HN 0.536 nan 8.310 nan 0.000 0.459 87 R N 0.615 121.165 120.500 0.083 0.000 2.081 87 R HA 0.015 4.355 4.340 0.001 0.000 0.235 87 R C 2.205 178.528 176.300 0.038 0.000 1.131 87 R CA 1.274 57.407 56.100 0.055 0.000 0.960 87 R CB -0.545 29.784 30.300 0.049 0.000 0.856 87 R HN 0.412 nan 8.270 nan 0.000 0.436 88 I N 0.556 121.139 120.570 0.022 0.000 2.315 88 I HA -0.265 3.906 4.170 0.001 0.000 0.248 88 I C 2.287 178.424 176.117 0.032 0.000 1.117 88 I CA 0.961 62.233 61.300 -0.048 0.000 1.404 88 I CB -0.182 37.656 38.000 -0.270 0.000 1.071 88 I HN 0.144 nan 8.210 nan 0.000 0.419 89 M N 0.244 119.903 119.600 0.097 0.000 2.159 89 M HA -0.173 4.307 4.480 0.001 0.000 0.263 89 M C 1.895 178.242 176.300 0.078 0.000 1.063 89 M CA 1.569 56.930 55.300 0.102 0.000 1.110 89 M CB -1.526 31.131 32.600 0.095 0.000 1.374 89 M HN 0.264 nan 8.290 nan 0.000 0.411 90 N N 0.640 119.381 118.700 0.067 0.000 2.188 90 N HA -0.032 4.709 4.740 0.001 0.000 0.184 90 N C 1.864 177.421 175.510 0.078 0.000 1.018 90 N CA 0.981 54.069 53.050 0.065 0.000 0.858 90 N CB -0.378 38.141 38.487 0.052 0.000 0.989 90 N HN 0.395 nan 8.380 nan 0.000 0.426 91 L N 0.406 121.672 121.223 0.072 0.000 2.131 91 L HA -0.074 4.266 4.340 0.001 0.000 0.210 91 L C 2.048 179.026 176.870 0.181 0.000 1.092 91 L CA 0.703 55.606 54.840 0.106 0.000 0.759 91 L CB -0.382 41.709 42.059 0.054 0.000 0.903 91 L HN 0.131 nan 8.230 nan 0.000 0.435 92 L N -0.702 120.590 121.223 0.115 0.000 2.156 92 L HA -0.102 4.238 4.340 0.001 0.000 0.208 92 L C 2.705 179.698 176.870 0.204 0.000 1.095 92 L CA 0.813 55.724 54.840 0.119 0.000 0.770 92 L CB -0.409 41.679 42.059 0.049 0.000 0.914 92 L HN 0.193 nan 8.230 nan 0.000 0.439 93 R N 0.079 120.668 120.500 0.148 0.000 2.193 93 R HA -0.198 4.142 4.340 0.001 0.000 0.229 93 R C 2.010 178.385 176.300 0.124 0.000 1.110 93 R CA 0.994 57.167 56.100 0.121 0.000 0.988 93 R CB -0.208 30.141 30.300 0.082 0.000 0.871 93 R HN 0.407 nan 8.270 nan 0.000 0.458 94 E N 0.013 120.305 120.200 0.153 0.000 2.338 94 E HA -0.177 4.173 4.350 0.001 0.000 0.197 94 E C 0.587 177.138 176.600 -0.081 0.000 1.007 94 E CA 0.950 57.364 56.400 0.024 0.000 0.849 94 E CB 0.188 29.873 29.700 -0.024 0.000 0.774 94 E HN 0.410 nan 8.360 nan 0.000 0.506 95 Y N -0.704 119.609 120.300 0.022 0.000 2.478 95 Y HA 0.293 4.843 4.550 0.001 0.000 0.261 95 Y C 0.553 176.471 175.900 0.031 0.000 1.127 95 Y CA 0.008 58.123 58.100 0.025 0.000 1.288 95 Y CB 1.108 39.582 38.460 0.024 0.000 1.084 95 Y HN -0.165 nan 8.280 nan 0.000 0.530 96 S N -1.235 114.563 115.700 0.164 0.000 2.558 96 S HA 0.271 4.742 4.470 0.001 0.000 0.277 96 S C -0.160 174.491 174.600 0.085 0.000 1.143 96 S CA -0.616 57.651 58.200 0.112 0.000 0.865 96 S CB 0.851 64.127 63.200 0.125 0.000 1.102 96 S HN 0.091 nan 8.310 nan 0.000 0.454 97 E N 2.149 122.386 120.200 0.063 0.000 2.051 97 E HA 0.122 4.472 4.350 0.001 0.000 0.189 97 E C -0.101 176.533 176.600 0.056 0.000 0.979 97 E CA 1.003 57.434 56.400 0.051 0.000 0.803 97 E CB 0.035 29.757 29.700 0.037 0.000 0.761 97 E HN 0.482 nan 8.360 nan 0.000 0.451 98 K N 1.199 121.634 120.400 0.059 0.000 2.220 98 K HA 0.306 4.627 4.320 0.001 0.000 0.283 98 K C -0.553 176.096 176.600 0.083 0.000 1.098 98 K CA -0.023 56.300 56.287 0.061 0.000 0.928 98 K CB 0.482 33.014 32.500 0.052 0.000 1.214 98 K HN 0.106 nan 8.250 nan 0.000 0.442 99 I N 1.310 121.931 120.570 0.085 0.000 2.582 99 I HA 0.211 4.381 4.170 0.001 0.000 0.292 99 I C -1.234 174.949 176.117 0.111 0.000 1.066 99 I CA -0.658 60.707 61.300 0.107 0.000 1.053 99 I CB 1.818 39.876 38.000 0.097 0.000 1.241 99 I HN 0.550 nan 8.210 nan 0.000 0.421 100 E N 8.094 128.390 120.200 0.160 0.000 2.141 100 E HA 0.372 4.723 4.350 0.001 0.000 0.259 100 E C -1.130 175.585 176.600 0.191 0.000 0.883 100 E CA -0.663 55.838 56.400 0.167 0.000 0.744 100 E CB 1.160 30.964 29.700 0.174 0.000 1.150 100 E HN 0.599 nan 8.360 nan 0.000 0.420 101 I N 5.039 125.677 120.570 0.113 0.000 2.372 101 I HA 0.061 4.231 4.170 0.001 0.000 0.298 101 I C 1.204 177.370 176.117 0.082 0.000 1.137 101 I CA -0.055 61.286 61.300 0.068 0.000 1.314 101 I CB 0.810 38.836 38.000 0.044 0.000 1.444 101 I HN 0.676 nan 8.210 nan 0.000 0.541 102 A N 4.956 127.845 122.820 0.115 0.000 1.929 102 A HA -0.002 4.318 4.320 0.001 0.000 0.216 102 A C 1.127 178.737 177.584 0.043 0.000 1.176 102 A CA 1.464 53.585 52.037 0.140 0.000 0.628 102 A CB -0.021 19.149 19.000 0.283 0.000 0.816 102 A HN 0.705 nan 8.150 nan 0.000 0.444 103 S N -3.161 112.518 115.700 -0.037 0.000 2.703 103 S HA 0.406 4.876 4.470 0.001 0.000 0.273 103 S C 0.591 175.123 174.600 -0.114 0.000 1.178 103 S CA 0.087 58.257 58.200 -0.050 0.000 0.838 103 S CB -0.028 63.141 63.200 -0.052 0.000 1.178 103 S HN 0.422 nan 8.310 nan 0.000 0.494 104 I N 1.110 121.649 120.570 -0.052 0.000 2.399 104 I HA -0.163 4.008 4.170 0.001 0.000 0.254 104 I C 0.654 176.579 176.117 -0.321 0.000 1.146 104 I CA 2.341 63.625 61.300 -0.027 0.000 1.412 104 I CB -0.177 37.947 38.000 0.208 0.000 1.076 104 I HN 0.806 nan 8.210 nan 0.000 0.432 105 D N -0.990 119.098 120.400 -0.521 0.000 2.599 105 D HA 0.192 4.832 4.640 0.001 0.000 0.249 105 D C -0.344 175.202 176.300 -1.257 0.000 1.313 105 D CA -0.286 53.039 54.000 -1.125 0.000 0.815 105 D CB -0.068 40.295 40.800 -0.729 0.000 1.077 105 D HN 0.349 nan 8.370 nan 0.000 0.492 106 E N -0.151 119.543 120.200 -0.842 0.000 2.331 106 E HA 0.768 5.119 4.350 0.001 0.000 0.275 106 E C -1.421 174.910 176.600 -0.448 0.000 0.895 106 E CA -1.295 54.695 56.400 -0.684 0.000 0.753 106 E CB 2.503 32.069 29.700 -0.224 0.000 1.216 106 E HN 0.168 nan 8.360 nan 0.000 0.434 107 A N 2.018 124.549 122.820 -0.481 0.000 2.566 107 A HA 0.641 4.962 4.320 0.001 0.000 0.297 107 A C -2.034 175.479 177.584 -0.118 0.000 1.059 107 A CA -0.649 51.284 52.037 -0.173 0.000 0.691 107 A CB 0.815 19.742 19.000 -0.122 0.000 1.282 107 A HN 0.517 nan 8.150 nan 0.000 0.401 108 Y N 0.549 120.944 120.300 0.157 0.000 2.409 108 Y HA 0.703 5.254 4.550 0.001 0.000 0.339 108 Y C -0.356 175.611 175.900 0.112 0.000 1.033 108 Y CA -0.809 57.408 58.100 0.196 0.000 1.094 108 Y CB 1.907 40.471 38.460 0.175 0.000 1.210 108 Y HN 0.505 nan 8.280 nan 0.000 0.456 109 L N 3.012 124.391 121.223 0.261 0.000 2.381 109 L HA 0.328 4.668 4.340 0.001 0.000 0.274 109 L C -0.794 176.177 176.870 0.169 0.000 0.988 109 L CA -0.630 54.315 54.840 0.175 0.000 0.824 109 L CB 1.634 43.768 42.059 0.124 0.000 1.263 109 L HN 0.547 nan 8.230 nan 0.000 0.410 110 D N 3.977 124.458 120.400 0.135 0.000 2.411 110 D HA 0.234 4.875 4.640 0.001 0.000 0.225 110 D C 0.369 176.729 176.300 0.100 0.000 1.156 110 D CA -0.199 53.868 54.000 0.111 0.000 0.874 110 D CB 0.605 41.453 40.800 0.081 0.000 1.034 110 D HN 0.485 nan 8.370 nan 0.000 0.502 111 I N 0.726 121.360 120.570 0.106 0.000 3.731 111 I HA 0.250 4.421 4.170 0.001 0.000 0.341 111 I C 0.745 176.906 176.117 0.074 0.000 1.532 111 I CA -0.569 60.789 61.300 0.097 0.000 1.163 111 I CB 0.395 38.465 38.000 0.116 0.000 1.339 111 I HN -0.036 nan 8.210 nan 0.000 0.449 112 S N 1.191 116.926 115.700 0.059 0.000 2.348 112 S HA -0.056 4.415 4.470 0.001 0.000 0.219 112 S C 0.753 175.369 174.600 0.026 0.000 1.033 112 S CA 1.103 59.324 58.200 0.035 0.000 0.974 112 S CB -0.182 63.035 63.200 0.028 0.000 0.868 112 S HN 0.565 nan 8.310 nan 0.000 0.459 113 D N 0.980 121.398 120.400 0.029 0.000 3.008 113 D HA 0.287 4.927 4.640 0.001 0.000 0.242 113 D C 0.699 177.016 176.300 0.028 0.000 1.222 113 D CA 0.341 54.354 54.000 0.022 0.000 0.883 113 D CB 0.471 41.282 40.800 0.020 0.000 1.110 113 D HN 0.204 nan 8.370 nan 0.000 0.455 114 K N -1.103 119.317 120.400 0.033 0.000 2.473 114 K HA 0.158 4.478 4.320 0.001 0.000 0.183 114 K C -0.942 175.684 176.600 0.044 0.000 1.854 114 K CA 0.227 56.538 56.287 0.040 0.000 1.084 114 K CB 1.133 33.669 32.500 0.060 0.000 1.684 114 K HN -0.033 nan 8.250 nan 0.000 0.565 115 V N 1.120 121.058 119.914 0.039 0.000 3.077 115 V HA 0.516 4.637 4.120 0.001 0.000 0.299 115 V C -1.433 174.667 176.094 0.011 0.000 1.276 115 V CA -0.894 61.429 62.300 0.038 0.000 0.993 115 V CB 2.282 34.144 31.823 0.065 0.000 1.076 115 V HN 0.097 nan 8.190 nan 0.000 0.434 116 R N 1.997 122.498 120.500 0.002 0.000 2.562 116 R HA 0.640 4.981 4.340 0.001 0.000 0.298 116 R C -0.957 175.316 176.300 -0.045 0.000 0.961 116 R CA -0.531 55.552 56.100 -0.029 0.000 0.881 116 R CB 1.707 31.995 30.300 -0.021 0.000 1.159 116 R HN 0.949 nan 8.270 nan 0.000 0.450 117 D N 0.536 120.866 120.400 -0.117 0.000 10.890 117 D HA -0.265 4.376 4.640 0.001 0.000 0.359 117 D C -0.744 175.489 176.300 -0.111 0.000 3.118 117 D CA 0.651 54.558 54.000 -0.155 0.000 2.613 117 D CB 0.008 40.777 40.800 -0.053 0.000 1.178 117 D HN 0.577 nan 8.370 nan 0.000 0.941 118 Y N 0.501 120.827 120.300 0.044 0.000 2.496 118 Y HA 0.241 4.791 4.550 0.000 0.000 0.313 118 Y C 2.099 178.044 175.900 0.076 0.000 1.184 118 Y CA 0.495 58.635 58.100 0.067 0.000 1.275 118 Y CB -0.064 38.431 38.460 0.058 0.000 1.103 118 Y HN 0.356 nan 8.280 nan 0.000 0.513 119 R N 0.083 120.689 120.500 0.177 0.000 2.121 119 R HA 0.011 4.352 4.340 0.001 0.000 0.206 119 R C 1.468 177.864 176.300 0.160 0.000 1.094 119 R CA 0.699 56.878 56.100 0.130 0.000 1.055 119 R CB 0.176 30.515 30.300 0.064 0.000 0.964 119 R HN 0.269 nan 8.270 nan 0.000 0.473 120 E N 0.529 120.803 120.200 0.123 0.000 2.153 120 E HA -0.142 4.208 4.350 0.001 0.000 0.194 120 E C 1.808 178.496 176.600 0.147 0.000 0.988 120 E CA 1.117 57.586 56.400 0.114 0.000 0.811 120 E CB 0.025 29.770 29.700 0.074 0.000 0.746 120 E HN 0.433 nan 8.360 nan 0.000 0.466 121 A N 0.710 123.639 122.820 0.182 0.000 1.873 121 A HA -0.206 4.114 4.320 0.001 0.000 0.215 121 A C 1.994 179.695 177.584 0.194 0.000 1.186 121 A CA 1.206 53.361 52.037 0.196 0.000 0.616 121 A CB -0.820 18.345 19.000 0.274 0.000 0.823 121 A HN 0.381 nan 8.150 nan 0.000 0.442 122 Y N 1.194 121.555 120.300 0.102 0.000 2.165 122 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 122 Y C 2.220 178.151 175.900 0.050 0.000 1.155 122 Y CA 2.273 60.412 58.100 0.065 0.000 1.164 122 Y CB -0.397 38.097 38.460 0.058 0.000 0.978 122 Y HN 0.471 nan 8.280 nan 0.000 0.513 123 N N -0.434 118.416 118.700 0.249 0.000 2.142 123 N HA -0.178 4.562 4.740 0.001 0.000 0.186 123 N C 1.630 177.193 175.510 0.088 0.000 1.023 123 N CA 0.929 54.075 53.050 0.160 0.000 0.852 123 N CB -0.241 38.336 38.487 0.149 0.000 0.998 123 N HN 0.258 nan 8.380 nan 0.000 0.424 124 L N 1.108 122.391 121.223 0.099 0.000 2.201 124 L HA 0.035 4.376 4.340 0.001 0.000 0.212 124 L C 2.012 178.890 176.870 0.014 0.000 1.105 124 L CA 1.342 56.246 54.840 0.107 0.000 0.775 124 L CB -0.848 41.293 42.059 0.136 0.000 0.913 124 L HN 0.067 nan 8.230 nan 0.000 0.440 125 G N -0.449 108.323 108.800 -0.047 0.000 2.414 125 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 125 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 125 G C 1.562 176.360 174.900 -0.171 0.000 1.188 125 G CA 0.899 45.912 45.100 -0.145 0.000 0.783 125 G HN 0.415 nan 8.290 nan 0.000 0.537 126 L N 0.157 121.278 121.223 -0.169 0.000 2.079 126 L HA -0.087 4.254 4.340 0.001 0.000 0.210 126 L C 2.752 179.585 176.870 -0.061 0.000 1.081 126 L CA 1.400 56.166 54.840 -0.124 0.000 0.752 126 L CB -0.347 41.670 42.059 -0.070 0.000 0.896 126 L HN 0.322 nan 8.230 nan 0.000 0.433 127 E N 0.502 120.692 120.200 -0.017 0.000 2.077 127 E HA -0.210 4.141 4.350 0.001 0.000 0.193 127 E C 2.292 178.883 176.600 -0.015 0.000 0.989 127 E CA 1.088 57.518 56.400 0.049 0.000 0.800 127 E CB 0.037 29.834 29.700 0.163 0.000 0.746 127 E HN 0.483 nan 8.360 nan 0.000 0.452 128 I N 0.590 121.049 120.570 -0.184 0.000 2.286 128 I HA -0.242 3.929 4.170 0.001 0.000 0.245 128 I C 2.322 178.306 176.117 -0.223 0.000 1.104 128 I CA 0.937 62.002 61.300 -0.391 0.000 1.397 128 I CB -0.160 37.527 38.000 -0.521 0.000 1.072 128 I HN 0.020 nan 8.210 nan 0.000 0.417 129 K N 0.872 121.172 120.400 -0.168 0.000 1.985 129 K HA -0.184 4.136 4.320 0.001 0.000 0.210 129 K C 1.921 178.465 176.600 -0.093 0.000 1.047 129 K CA 1.924 58.132 56.287 -0.131 0.000 0.932 129 K CB -0.359 32.068 32.500 -0.122 0.000 0.716 129 K HN 0.173 nan 8.250 nan 0.000 0.439 130 N N 0.988 119.650 118.700 -0.064 0.000 2.094 130 N HA -0.221 4.519 4.740 0.001 0.000 0.191 130 N C 1.581 177.076 175.510 -0.025 0.000 1.023 130 N CA 1.593 54.623 53.050 -0.034 0.000 0.857 130 N CB -0.114 38.367 38.487 -0.011 0.000 1.013 130 N HN 0.083 nan 8.380 nan 0.000 0.426 131 K N 1.157 121.547 120.400 -0.018 0.000 2.001 131 K HA -0.065 4.256 4.320 0.001 0.000 0.214 131 K C 1.673 178.256 176.600 -0.029 0.000 1.050 131 K CA 1.432 57.723 56.287 0.007 0.000 0.934 131 K CB -0.611 31.922 32.500 0.055 0.000 0.718 131 K HN 0.204 nan 8.250 nan 0.000 0.443 132 I N 0.533 121.056 120.570 -0.078 0.000 2.208 132 I HA -0.234 3.936 4.170 0.001 0.000 0.245 132 I C 2.255 178.319 176.117 -0.089 0.000 1.097 132 I CA 0.865 62.099 61.300 -0.111 0.000 1.363 132 I CB -0.394 37.492 38.000 -0.189 0.000 1.051 132 I HN 0.230 nan 8.210 nan 0.000 0.413 133 L N 0.999 122.178 121.223 -0.073 0.000 2.083 133 L HA -0.215 4.126 4.340 0.001 0.000 0.209 133 L C 2.394 179.245 176.870 -0.033 0.000 1.083 133 L CA 1.884 56.693 54.840 -0.052 0.000 0.752 133 L CB -0.783 41.251 42.059 -0.042 0.000 0.899 133 L HN 0.292 nan 8.230 nan 0.000 0.433 134 E N -0.896 119.288 120.200 -0.025 0.000 2.046 134 E HA -0.190 4.161 4.350 0.001 0.000 0.190 134 E C 1.749 178.342 176.600 -0.010 0.000 0.982 134 E CA 0.813 57.206 56.400 -0.012 0.000 0.800 134 E CB 0.110 29.808 29.700 -0.003 0.000 0.756 134 E HN 0.343 nan 8.360 nan 0.000 0.449 135 K N 0.098 120.490 120.400 -0.013 0.000 2.167 135 K HA -0.018 4.302 4.320 0.001 0.000 0.203 135 K C 1.402 177.994 176.600 -0.013 0.000 1.052 135 K CA 0.830 57.112 56.287 -0.009 0.000 0.956 135 K CB 0.288 32.785 32.500 -0.004 0.000 0.735 135 K HN 0.168 nan 8.250 nan 0.000 0.451 136 E N -0.148 120.036 120.200 -0.028 0.000 2.606 136 E HA 0.096 4.447 4.350 0.001 0.000 0.224 136 E C -0.207 176.380 176.600 -0.021 0.000 0.930 136 E CA -0.077 56.308 56.400 -0.024 0.000 1.125 136 E CB 0.850 30.525 29.700 -0.043 0.000 1.123 136 E HN 0.049 nan 8.360 nan 0.000 0.522 137 K N 0.595 120.979 120.400 -0.025 0.000 3.341 137 K HA -0.156 4.164 4.320 0.001 0.000 0.305 137 K C 0.070 176.658 176.600 -0.020 0.000 1.270 137 K CA 0.560 56.836 56.287 -0.019 0.000 0.897 137 K CB -1.275 31.220 32.500 -0.009 0.000 1.264 137 K HN 0.151 nan 8.250 nan 0.000 0.468 138 I N 1.652 122.198 120.570 -0.040 0.000 2.392 138 I HA 0.156 4.326 4.170 0.001 0.000 0.295 138 I C 0.979 177.064 176.117 -0.055 0.000 0.985 138 I CA -0.039 61.239 61.300 -0.036 0.000 1.221 138 I CB 1.589 39.546 38.000 -0.070 0.000 1.366 138 I HN -0.112 nan 8.210 nan 0.000 0.467 139 T N 5.941 120.489 114.554 -0.009 0.000 2.882 139 T HA 0.588 4.938 4.350 0.001 0.000 0.287 139 T C 0.014 174.706 174.700 -0.013 0.000 0.992 139 T CA -0.497 61.596 62.100 -0.011 0.000 1.076 139 T CB 1.736 70.620 68.868 0.027 0.000 0.961 139 T HN 0.518 nan 8.240 nan 0.000 0.490 140 V N 0.153 120.039 119.914 -0.045 0.000 3.078 140 V HA 0.845 4.965 4.120 0.001 0.000 0.311 140 V C -0.501 175.546 176.094 -0.078 0.000 1.138 140 V CA -0.834 61.443 62.300 -0.038 0.000 1.007 140 V CB 2.156 33.957 31.823 -0.037 0.000 1.045 140 V HN 0.774 nan 8.190 nan 0.000 0.432 141 T N 2.158 116.647 114.554 -0.108 0.000 2.859 141 T HA 0.729 5.079 4.350 0.001 0.000 0.281 141 T C -0.590 174.016 174.700 -0.158 0.000 1.005 141 T CA -0.362 61.664 62.100 -0.122 0.000 1.025 141 T CB 1.559 70.357 68.868 -0.116 0.000 0.977 141 T HN 0.788 nan 8.240 nan 0.000 0.458 142 V N 2.142 121.978 119.914 -0.130 0.000 2.495 142 V HA 0.792 4.912 4.120 0.001 0.000 0.298 142 V C 0.498 176.566 176.094 -0.044 0.000 1.031 142 V CA -0.735 61.493 62.300 -0.121 0.000 0.871 142 V CB 1.887 33.623 31.823 -0.146 0.000 0.988 142 V HN 1.031 nan 8.190 nan 0.000 0.432 143 G N 4.383 113.206 108.800 0.039 0.000 2.461 143 G HA2 0.810 4.771 3.960 0.001 0.000 0.323 143 G HA3 0.810 4.771 3.960 0.001 0.000 0.323 143 G C -1.168 173.802 174.900 0.117 0.000 1.229 143 G CA -0.514 44.648 45.100 0.103 0.000 0.941 143 G HN 0.599 nan 8.290 nan 0.000 0.477 144 I N 0.997 121.617 120.570 0.083 0.000 2.533 144 I HA 0.679 4.850 4.170 0.001 0.000 0.290 144 I C 0.001 176.143 176.117 0.043 0.000 1.056 144 I CA -0.580 60.778 61.300 0.097 0.000 1.057 144 I CB 2.324 40.379 38.000 0.092 0.000 1.240 144 I HN 0.581 nan 8.210 nan 0.000 0.423 145 S N 2.634 118.418 115.700 0.141 0.000 2.694 145 S HA 0.271 4.742 4.470 0.001 0.000 0.273 145 S C 0.131 174.898 174.600 0.277 0.000 1.180 145 S CA -0.627 57.655 58.200 0.137 0.000 0.864 145 S CB 1.262 64.563 63.200 0.168 0.000 1.198 145 S HN 0.759 nan 8.310 nan 0.000 0.499 146 K N 0.308 120.857 120.400 0.249 0.000 2.296 146 K HA 0.105 4.426 4.320 0.001 0.000 0.200 146 K C 0.301 177.027 176.600 0.209 0.000 1.048 146 K CA 0.975 57.395 56.287 0.221 0.000 0.966 146 K CB -0.483 32.109 32.500 0.153 0.000 0.754 146 K HN 0.481 nan 8.250 nan 0.000 0.466 147 N N -0.504 118.357 118.700 0.269 0.000 2.774 147 N HA 0.169 4.910 4.740 0.001 0.000 0.264 147 N C -0.298 175.368 175.510 0.260 0.000 1.415 147 N CA -1.108 52.114 53.050 0.286 0.000 0.815 147 N CB 1.197 39.949 38.487 0.442 0.000 1.514 147 N HN -0.265 nan 8.380 nan 0.000 0.523 148 K N -0.448 120.077 120.400 0.209 0.000 2.063 148 K HA -0.097 4.223 4.320 0.001 0.000 0.208 148 K C 1.347 177.960 176.600 0.021 0.000 1.048 148 K CA 1.591 57.903 56.287 0.041 0.000 0.928 148 K CB -0.419 31.873 32.500 -0.346 0.000 0.713 148 K HN 0.341 nan 8.250 nan 0.000 0.442 149 V N 0.720 120.585 119.914 -0.081 0.000 2.261 149 V HA -0.228 3.893 4.120 0.001 0.000 0.246 149 V C 1.966 177.835 176.094 -0.375 0.000 1.047 149 V CA 1.804 63.896 62.300 -0.346 0.000 1.015 149 V CB -0.517 30.893 31.823 -0.689 0.000 0.642 149 V HN 0.175 nan 8.190 nan 0.000 0.446 150 F N 0.351 120.271 119.950 -0.052 0.000 2.502 150 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 150 F C 2.292 178.087 175.800 -0.007 0.000 1.111 150 F CA 0.877 58.857 58.000 -0.034 0.000 1.445 150 F CB -0.605 38.387 39.000 -0.015 0.000 1.081 150 F HN 0.074 nan 8.300 nan 0.000 0.558 151 A N 0.108 123.017 122.820 0.148 0.000 1.898 151 A HA -0.198 4.123 4.320 0.001 0.000 0.216 151 A C 2.206 179.816 177.584 0.044 0.000 1.181 151 A CA 1.685 53.813 52.037 0.151 0.000 0.620 151 A CB -0.565 18.582 19.000 0.246 0.000 0.819 151 A HN 0.319 nan 8.150 nan 0.000 0.442 152 K N -0.196 120.080 120.400 -0.205 0.000 2.057 152 K HA -0.023 4.298 4.320 0.001 0.000 0.206 152 K C 1.742 178.258 176.600 -0.141 0.000 1.050 152 K CA 1.435 57.441 56.287 -0.467 0.000 0.935 152 K CB -0.317 31.792 32.500 -0.652 0.000 0.715 152 K HN 0.479 nan 8.250 nan 0.000 0.439 153 I N 0.891 121.383 120.570 -0.131 0.000 2.286 153 I HA -0.265 3.905 4.170 0.001 0.000 0.248 153 I C 2.407 178.527 176.117 0.006 0.000 1.115 153 I CA 1.144 62.398 61.300 -0.077 0.000 1.392 153 I CB -0.367 37.565 38.000 -0.113 0.000 1.065 153 I HN 0.279 nan 8.210 nan 0.000 0.418 154 A N 0.760 123.609 122.820 0.047 0.000 1.902 154 A HA -0.148 4.172 4.320 0.001 0.000 0.217 154 A C 2.556 180.172 177.584 0.053 0.000 1.181 154 A CA 1.813 53.885 52.037 0.058 0.000 0.623 154 A CB -0.772 18.269 19.000 0.068 0.000 0.818 154 A HN 0.426 nan 8.150 nan 0.000 0.443 155 A N -0.122 122.755 122.820 0.095 0.000 1.902 155 A HA -0.185 4.136 4.320 0.001 0.000 0.217 155 A C 1.804 179.411 177.584 0.038 0.000 1.181 155 A CA 1.780 53.872 52.037 0.091 0.000 0.623 155 A CB -0.609 18.537 19.000 0.244 0.000 0.818 155 A HN 0.456 nan 8.150 nan 0.000 0.443 156 D N -0.381 120.041 120.400 0.038 0.000 2.182 156 D HA -0.145 4.495 4.640 0.001 0.000 0.201 156 D C 1.904 178.200 176.300 -0.007 0.000 0.986 156 D CA 1.394 55.394 54.000 0.000 0.000 0.847 156 D CB -0.231 40.560 40.800 -0.015 0.000 0.942 156 D HN 0.517 nan 8.370 nan 0.000 0.467 157 M N -0.347 119.254 119.600 0.003 0.000 2.447 157 M HA 0.043 4.523 4.480 0.001 0.000 0.264 157 M C 1.928 178.226 176.300 -0.003 0.000 1.095 157 M CA 0.528 55.830 55.300 0.002 0.000 1.125 157 M CB 0.335 32.942 32.600 0.011 0.000 1.389 157 M HN -0.080 nan 8.290 nan 0.000 0.459 158 A N 0.952 123.769 122.820 -0.006 0.000 2.220 158 A HA 0.056 4.377 4.320 0.001 0.000 0.211 158 A C 0.831 178.392 177.584 -0.038 0.000 1.176 158 A CA -0.205 51.822 52.037 -0.016 0.000 0.834 158 A CB -0.217 18.776 19.000 -0.012 0.000 0.868 158 A HN 0.465 nan 8.150 nan 0.000 0.488 159 K N 1.497 121.867 120.400 -0.050 0.000 2.414 159 K HA 0.318 4.638 4.320 0.001 0.000 0.272 159 K C -2.586 173.974 176.600 -0.067 0.000 0.993 159 K CA -0.932 55.305 56.287 -0.082 0.000 0.964 159 K CB 0.166 32.591 32.500 -0.125 0.000 0.925 159 K HN 0.115 nan 8.250 nan 0.000 0.487 160 P HA 0.108 nan 4.420 nan 0.000 0.285 160 P C -0.876 176.397 177.300 -0.045 0.000 1.285 160 P CA -0.641 62.426 63.100 -0.055 0.000 0.854 160 P CB 0.570 32.331 31.700 0.103 0.000 1.180 161 N N -1.224 117.456 118.700 -0.032 0.000 2.707 161 N HA -0.149 4.592 4.740 0.001 0.000 0.253 161 N C -0.059 175.418 175.510 -0.054 0.000 0.998 161 N CA 1.261 54.289 53.050 -0.037 0.000 0.751 161 N CB -1.307 37.166 38.487 -0.023 0.000 0.920 161 N HN 0.767 nan 8.380 nan 0.000 0.539 162 G N -0.483 108.279 108.800 -0.064 0.000 3.108 162 G HA2 0.812 4.773 3.960 0.001 0.000 0.268 162 G HA3 0.812 4.773 3.960 0.001 0.000 0.268 162 G C -0.901 173.949 174.900 -0.083 0.000 1.361 162 G CA -0.447 44.617 45.100 -0.060 0.000 1.047 162 G HN 0.471 nan 8.290 nan 0.000 0.540 163 I N -0.832 119.694 120.570 -0.073 0.000 2.743 163 I HA 0.644 4.815 4.170 0.001 0.000 0.292 163 I C -1.580 174.528 176.117 -0.016 0.000 1.343 163 I CA -0.803 60.427 61.300 -0.117 0.000 1.038 163 I CB 2.171 39.986 38.000 -0.309 0.000 1.311 163 I HN 0.582 nan 8.210 nan 0.000 0.426 164 K N 6.047 126.453 120.400 0.010 0.000 2.557 164 K HA 0.663 4.983 4.320 0.001 0.000 0.261 164 K C -2.227 174.404 176.600 0.052 0.000 0.932 164 K CA -0.601 55.727 56.287 0.068 0.000 0.829 164 K CB 2.383 34.907 32.500 0.039 0.000 1.358 164 K HN 0.379 nan 8.250 nan 0.000 0.430 165 V N 4.648 124.587 119.914 0.041 0.000 2.581 165 V HA 0.525 4.646 4.120 0.001 0.000 0.303 165 V C -0.243 175.765 176.094 -0.143 0.000 1.041 165 V CA -0.779 61.468 62.300 -0.088 0.000 0.907 165 V CB 1.685 33.418 31.823 -0.150 0.000 0.994 165 V HN 0.665 nan 8.190 nan 0.000 0.442 166 I N 4.034 124.482 120.570 -0.203 0.000 2.464 166 I HA 0.286 4.457 4.170 0.001 0.000 0.277 166 I C -0.389 175.572 176.117 -0.259 0.000 1.040 166 I CA -0.566 60.645 61.300 -0.147 0.000 1.153 166 I CB 1.365 39.356 38.000 -0.016 0.000 1.274 166 I HN 0.809 nan 8.210 nan 0.000 0.469 167 D N 3.169 123.414 120.400 -0.257 0.000 2.377 167 D HA 0.035 4.675 4.640 0.001 0.000 0.245 167 D C 0.759 177.021 176.300 -0.063 0.000 1.196 167 D CA -0.384 53.518 54.000 -0.162 0.000 0.962 167 D CB 0.873 41.655 40.800 -0.029 0.000 1.127 167 D HN 0.244 nan 8.370 nan 0.000 0.471 168 D N -0.729 119.694 120.400 0.038 0.000 2.239 168 D HA -0.215 4.426 4.640 0.001 0.000 0.202 168 D C 1.417 177.679 176.300 -0.064 0.000 0.993 168 D CA 1.171 55.158 54.000 -0.022 0.000 0.874 168 D CB -0.001 40.814 40.800 0.025 0.000 0.922 168 D HN 0.740 nan 8.370 nan 0.000 0.464 169 E N 0.065 120.241 120.200 -0.041 0.000 2.086 169 E HA -0.155 4.196 4.350 0.001 0.000 0.190 169 E C 1.785 178.345 176.600 -0.067 0.000 0.975 169 E CA 0.606 56.978 56.400 -0.046 0.000 0.813 169 E CB 0.141 29.827 29.700 -0.024 0.000 0.768 169 E HN -0.004 nan 8.360 nan 0.000 0.457 170 E N 0.140 120.295 120.200 -0.075 0.000 2.150 170 E HA -0.128 4.222 4.350 0.001 0.000 0.193 170 E C 1.911 178.442 176.600 -0.114 0.000 0.985 170 E CA 0.950 57.307 56.400 -0.072 0.000 0.814 170 E CB -0.076 29.587 29.700 -0.061 0.000 0.752 170 E HN 0.133 nan 8.360 nan 0.000 0.466 171 V N 0.640 120.424 119.914 -0.217 0.000 2.231 171 V HA -0.325 3.796 4.120 0.001 0.000 0.248 171 V C 2.215 178.140 176.094 -0.282 0.000 1.054 171 V CA 2.345 64.377 62.300 -0.447 0.000 1.015 171 V CB -0.482 30.977 31.823 -0.608 0.000 0.638 171 V HN 0.224 nan 8.190 nan 0.000 0.444 172 K N -0.426 119.864 120.400 -0.184 0.000 2.113 172 K HA -0.220 4.101 4.320 0.001 0.000 0.208 172 K C 2.327 178.891 176.600 -0.060 0.000 1.047 172 K CA 1.727 57.951 56.287 -0.105 0.000 0.928 172 K CB -0.310 32.145 32.500 -0.074 0.000 0.716 172 K HN 0.372 nan 8.250 nan 0.000 0.446 173 R N 0.665 121.134 120.500 -0.052 0.000 2.066 173 R HA -0.074 4.267 4.340 0.001 0.000 0.232 173 R C 2.053 178.352 176.300 -0.001 0.000 1.131 173 R CA 1.249 57.335 56.100 -0.023 0.000 0.955 173 R CB -0.303 29.985 30.300 -0.020 0.000 0.851 173 R HN 0.120 nan 8.270 nan 0.000 0.432 174 L N 0.860 122.090 121.223 0.011 0.000 2.043 174 L HA -0.210 4.130 4.340 0.001 0.000 0.212 174 L C 2.466 179.388 176.870 0.087 0.000 1.075 174 L CA 1.317 56.200 54.840 0.073 0.000 0.752 174 L CB -0.433 41.728 42.059 0.171 0.000 0.891 174 L HN 0.298 nan 8.230 nan 0.000 0.432 175 I N -0.690 119.923 120.570 0.072 0.000 2.530 175 I HA -0.274 3.897 4.170 0.001 0.000 0.257 175 I C 2.600 178.736 176.117 0.033 0.000 1.179 175 I CA 1.175 62.517 61.300 0.069 0.000 1.440 175 I CB -0.312 37.709 38.000 0.035 0.000 1.087 175 I HN 0.303 nan 8.210 nan 0.000 0.440 176 R N 0.268 120.780 120.500 0.020 0.000 2.123 176 R HA 0.048 4.389 4.340 0.001 0.000 0.209 176 R C 1.554 177.861 176.300 0.012 0.000 1.078 176 R CA 0.638 56.744 56.100 0.011 0.000 1.028 176 R CB 0.155 30.457 30.300 0.003 0.000 0.939 176 R HN 0.360 nan 8.270 nan 0.000 0.463 177 E N 0.376 120.585 120.200 0.015 0.000 2.476 177 E HA 0.046 4.397 4.350 0.001 0.000 0.199 177 E C -0.305 176.304 176.600 0.014 0.000 1.021 177 E CA -0.261 56.146 56.400 0.012 0.000 0.907 177 E CB 0.508 30.213 29.700 0.009 0.000 0.974 177 E HN -0.051 nan 8.360 nan 0.000 0.489 178 L N 2.506 123.743 121.223 0.023 0.000 2.367 178 L HA 0.089 4.429 4.340 0.001 0.000 0.275 178 L C -0.016 176.856 176.870 0.002 0.000 1.129 178 L CA -0.049 54.801 54.840 0.017 0.000 0.839 178 L CB 0.636 42.713 42.059 0.030 0.000 1.133 178 L HN -0.158 nan 8.230 nan 0.000 0.453 179 D N 3.648 124.046 120.400 -0.005 0.000 2.487 179 D HA -0.128 4.512 4.640 0.001 0.000 0.243 179 D C 1.285 177.573 176.300 -0.019 0.000 1.154 179 D CA 0.179 54.173 54.000 -0.009 0.000 0.876 179 D CB 0.746 41.540 40.800 -0.010 0.000 1.161 179 D HN 0.655 nan 8.370 nan 0.000 0.478 180 I N 4.469 125.028 120.570 -0.018 0.000 2.530 180 I HA -0.235 3.936 4.170 0.001 0.000 0.257 180 I C 1.966 178.066 176.117 -0.028 0.000 1.179 180 I CA 1.481 62.766 61.300 -0.026 0.000 1.440 180 I CB -0.047 37.943 38.000 -0.017 0.000 1.087 180 I HN 0.501 nan 8.210 nan 0.000 0.440 181 A N -0.864 121.943 122.820 -0.022 0.000 2.206 181 A HA -0.069 4.251 4.320 0.001 0.000 0.211 181 A C 1.588 179.153 177.584 -0.031 0.000 1.158 181 A CA 1.256 53.280 52.037 -0.022 0.000 0.761 181 A CB -0.493 18.497 19.000 -0.016 0.000 0.801 181 A HN 0.423 nan 8.150 nan 0.000 0.473 182 D N -0.691 119.686 120.400 -0.038 0.000 2.349 182 D HA 0.166 4.807 4.640 0.001 0.000 0.214 182 D C -0.069 176.183 176.300 -0.080 0.000 1.063 182 D CA 0.221 54.191 54.000 -0.049 0.000 0.847 182 D CB 0.398 41.174 40.800 -0.040 0.000 0.933 182 D HN 0.126 nan 8.370 nan 0.000 0.513 183 V N 4.013 123.875 119.914 -0.086 0.000 2.432 183 V HA 0.175 4.296 4.120 0.001 0.000 0.271 183 V C -1.858 174.184 176.094 -0.087 0.000 1.046 183 V CA -1.506 60.716 62.300 -0.130 0.000 0.945 183 V CB 1.089 32.832 31.823 -0.133 0.000 0.992 183 V HN 0.008 nan 8.190 nan 0.000 0.471 184 P HA 0.087 nan 4.420 nan 0.000 0.267 184 P C 0.945 178.222 177.300 -0.038 0.000 1.201 184 P CA 1.194 64.241 63.100 -0.088 0.000 0.775 184 P CB 0.702 32.322 31.700 -0.134 0.000 0.854 185 G N 1.569 110.325 108.800 -0.074 0.000 2.225 185 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 185 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 185 G C 0.120 174.980 174.900 -0.067 0.000 0.988 185 G CA -0.227 44.800 45.100 -0.122 0.000 0.625 185 G HN 0.525 nan 8.290 nan 0.000 0.527 186 I N 2.750 123.310 120.570 -0.017 0.000 2.347 186 I HA 0.492 4.663 4.170 0.001 0.000 0.283 186 I C 1.296 177.400 176.117 -0.021 0.000 1.058 186 I CA -0.165 61.133 61.300 -0.004 0.000 1.202 186 I CB 0.111 38.120 38.000 0.016 0.000 1.386 186 I HN 0.163 nan 8.210 nan 0.000 0.475 187 G N 4.519 113.303 108.800 -0.026 0.000 2.525 187 G HA2 0.138 4.099 3.960 0.001 0.000 0.287 187 G HA3 0.138 4.099 3.960 0.001 0.000 0.287 187 G C 0.799 175.688 174.900 -0.019 0.000 1.350 187 G CA -0.285 44.800 45.100 -0.025 0.000 1.039 187 G HN 0.497 nan 8.290 nan 0.000 0.513 188 N N -0.625 118.065 118.700 -0.017 0.000 2.036 188 N HA -0.162 4.579 4.740 0.001 0.000 0.195 188 N C 2.260 177.762 175.510 -0.013 0.000 1.037 188 N CA 1.146 54.188 53.050 -0.014 0.000 0.855 188 N CB -0.155 38.325 38.487 -0.012 0.000 1.033 188 N HN 0.348 nan 8.380 nan 0.000 0.423 189 I N 0.613 121.174 120.570 -0.015 0.000 2.127 189 I HA -0.245 3.925 4.170 0.001 0.000 0.241 189 I C 1.994 178.102 176.117 -0.014 0.000 1.075 189 I CA 1.530 62.821 61.300 -0.015 0.000 1.334 189 I CB -1.660 36.330 38.000 -0.017 0.000 1.040 189 I HN 0.185 nan 8.210 nan 0.000 0.405 190 T N 1.386 115.932 114.554 -0.015 0.000 2.746 190 T HA -0.120 4.231 4.350 0.001 0.000 0.267 190 T C 2.054 176.749 174.700 -0.008 0.000 1.039 190 T CA 1.540 63.633 62.100 -0.011 0.000 1.142 190 T CB -0.346 68.517 68.868 -0.007 0.000 0.866 190 T HN 0.474 nan 8.240 nan 0.000 0.444 191 A N 1.900 124.715 122.820 -0.009 0.000 1.892 191 A HA -0.186 4.135 4.320 0.001 0.000 0.218 191 A C 2.307 179.886 177.584 -0.009 0.000 1.188 191 A CA 1.550 53.581 52.037 -0.009 0.000 0.631 191 A CB -0.459 18.534 19.000 -0.011 0.000 0.822 191 A HN 0.348 nan 8.150 nan 0.000 0.447 192 E N 0.156 120.350 120.200 -0.009 0.000 2.077 192 E HA -0.158 4.192 4.350 0.001 0.000 0.193 192 E C 1.963 178.557 176.600 -0.010 0.000 0.989 192 E CA 1.343 57.737 56.400 -0.009 0.000 0.800 192 E CB -0.379 29.316 29.700 -0.009 0.000 0.746 192 E HN 0.695 nan 8.360 nan 0.000 0.452 193 K N 0.510 120.903 120.400 -0.012 0.000 2.063 193 K HA -0.073 4.247 4.320 0.001 0.000 0.208 193 K C 2.373 178.965 176.600 -0.013 0.000 1.048 193 K CA 0.896 57.175 56.287 -0.014 0.000 0.928 193 K CB -0.202 32.288 32.500 -0.016 0.000 0.713 193 K HN 0.080 nan 8.250 nan 0.000 0.442 194 L N 1.082 122.299 121.223 -0.010 0.000 2.056 194 L HA -0.192 4.149 4.340 0.001 0.000 0.207 194 L C 2.276 179.141 176.870 -0.007 0.000 1.078 194 L CA 1.362 56.198 54.840 -0.008 0.000 0.749 194 L CB -0.362 41.695 42.059 -0.004 0.000 0.901 194 L HN 0.133 nan 8.230 nan 0.000 0.433 195 K N 0.424 120.820 120.400 -0.007 0.000 2.057 195 K HA -0.182 4.138 4.320 0.001 0.000 0.207 195 K C 2.035 178.632 176.600 -0.007 0.000 1.049 195 K CA 1.326 57.609 56.287 -0.006 0.000 0.931 195 K CB -0.123 32.374 32.500 -0.006 0.000 0.714 195 K HN 0.247 nan 8.250 nan 0.000 0.440 196 K N 0.440 120.835 120.400 -0.008 0.000 2.362 196 K HA -0.094 4.227 4.320 0.001 0.000 0.200 196 K C 1.543 178.137 176.600 -0.009 0.000 1.046 196 K CA 0.527 56.809 56.287 -0.009 0.000 0.952 196 K CB 0.065 32.559 32.500 -0.010 0.000 0.753 196 K HN -0.006 nan 8.250 nan 0.000 0.466 197 L N -0.558 120.659 121.223 -0.010 0.000 2.567 197 L HA 0.156 4.497 4.340 0.001 0.000 0.225 197 L C 0.881 177.747 176.870 -0.006 0.000 1.119 197 L CA 0.896 55.730 54.840 -0.011 0.000 0.871 197 L CB 0.424 42.475 42.059 -0.014 0.000 1.036 197 L HN 0.360 nan 8.230 nan 0.000 0.459 198 G N 0.001 108.798 108.800 -0.005 0.000 2.130 198 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 198 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 198 G C 0.195 175.094 174.900 -0.001 0.000 0.999 198 G CA 0.069 45.168 45.100 -0.003 0.000 0.686 198 G HN 0.234 nan 8.290 nan 0.000 0.515 199 I N 0.804 121.373 120.570 -0.002 0.000 2.355 199 I HA 0.362 4.532 4.170 0.001 0.000 0.288 199 I C 0.339 176.455 176.117 -0.003 0.000 0.999 199 I CA -0.879 60.420 61.300 -0.001 0.000 1.163 199 I CB 1.341 39.341 38.000 0.000 0.000 1.316 199 I HN 0.004 nan 8.210 nan 0.000 0.454 200 N N 4.384 123.082 118.700 -0.002 0.000 2.166 200 N HA 0.172 4.912 4.740 0.001 0.000 0.213 200 N C -0.166 175.342 175.510 -0.004 0.000 1.222 200 N CA -0.060 52.988 53.050 -0.004 0.000 0.900 200 N CB 1.193 39.679 38.487 -0.003 0.000 1.055 200 N HN 0.445 nan 8.380 nan 0.000 0.515 201 K N 0.002 120.401 120.400 -0.003 0.000 2.477 201 K HA 0.430 4.750 4.320 0.001 0.000 0.255 201 K C 0.825 177.424 176.600 -0.002 0.000 0.952 201 K CA -0.525 55.761 56.287 -0.001 0.000 0.826 201 K CB 2.381 34.883 32.500 0.003 0.000 1.331 201 K HN -0.245 nan 8.250 nan 0.000 0.437 202 L N 0.771 121.993 121.223 -0.002 0.000 2.013 202 L HA -0.225 4.116 4.340 0.001 0.000 0.212 202 L C 2.082 178.953 176.870 0.002 0.000 1.073 202 L CA 1.512 56.348 54.840 -0.007 0.000 0.753 202 L CB -0.309 41.751 42.059 0.002 0.000 0.890 202 L HN 0.556 nan 8.230 nan 0.000 0.432 203 V N 0.130 120.049 119.914 0.008 0.000 2.453 203 V HA -0.341 3.780 4.120 0.001 0.000 0.252 203 V C 1.951 178.049 176.094 0.008 0.000 1.068 203 V CA 2.359 64.664 62.300 0.008 0.000 1.070 203 V CB -0.451 31.376 31.823 0.007 0.000 0.664 203 V HN 0.515 nan 8.190 nan 0.000 0.461 204 D N 0.161 120.565 120.400 0.007 0.000 2.218 204 D HA -0.137 4.503 4.640 0.001 0.000 0.204 204 D C 2.278 178.586 176.300 0.012 0.000 0.976 204 D CA 1.815 55.819 54.000 0.008 0.000 0.853 204 D CB -0.455 40.348 40.800 0.005 0.000 0.939 204 D HN 0.762 nan 8.370 nan 0.000 0.481 205 T N -0.902 113.660 114.554 0.013 0.000 2.929 205 T HA -0.090 4.261 4.350 0.001 0.000 0.271 205 T C 2.085 176.808 174.700 0.037 0.000 1.085 205 T CA 0.531 62.645 62.100 0.024 0.000 1.125 205 T CB -0.421 68.461 68.868 0.023 0.000 0.874 205 T HN 0.178 nan 8.240 nan 0.000 0.494 206 L N 0.744 121.984 121.223 0.028 0.000 2.554 206 L HA 0.184 4.525 4.340 0.001 0.000 0.226 206 L C 2.288 179.176 176.870 0.029 0.000 1.137 206 L CA 0.334 55.193 54.840 0.031 0.000 0.863 206 L CB -0.231 41.840 42.059 0.019 0.000 0.985 206 L HN 0.251 nan 8.230 nan 0.000 0.451 207 S N -0.389 115.326 115.700 0.024 0.000 2.575 207 S HA 0.245 4.715 4.470 0.001 0.000 0.215 207 S C 0.781 175.395 174.600 0.024 0.000 0.966 207 S CA 0.063 58.275 58.200 0.020 0.000 0.911 207 S CB 0.299 63.507 63.200 0.013 0.000 0.780 207 S HN 0.061 nan 8.310 nan 0.000 0.514 208 I N 1.927 122.516 120.570 0.032 0.000 2.793 208 I HA 0.350 4.521 4.170 0.001 0.000 0.313 208 I C 0.290 176.438 176.117 0.051 0.000 0.998 208 I CA -1.180 60.139 61.300 0.031 0.000 1.140 208 I CB 0.633 38.646 38.000 0.021 0.000 1.327 208 I HN 0.065 nan 8.210 nan 0.000 0.491 209 E N 2.007 122.232 120.200 0.042 0.000 2.290 209 E HA 0.035 4.386 4.350 0.001 0.000 0.277 209 E C 0.333 176.982 176.600 0.081 0.000 1.035 209 E CA -0.165 56.273 56.400 0.064 0.000 0.873 209 E CB 0.812 30.534 29.700 0.035 0.000 1.029 209 E HN 0.457 nan 8.360 nan 0.000 0.419 210 F N 3.939 123.892 119.950 0.004 0.000 2.091 210 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 210 F C 1.350 177.154 175.800 0.006 0.000 1.103 210 F CA 1.845 59.849 58.000 0.007 0.000 1.228 210 F CB 0.175 39.179 39.000 0.008 0.000 0.984 210 F HN 0.451 nan 8.300 nan 0.000 0.477 211 D N 0.097 120.434 120.400 -0.105 0.000 2.350 211 D HA -0.128 4.512 4.640 0.001 0.000 0.216 211 D C 2.065 178.243 176.300 -0.204 0.000 0.968 211 D CA 0.726 54.588 54.000 -0.229 0.000 0.894 211 D CB -0.234 40.549 40.800 -0.027 0.000 0.909 211 D HN 0.424 nan 8.370 nan 0.000 0.520 212 K N 0.105 120.420 120.400 -0.142 0.000 2.099 212 K HA -0.029 4.291 4.320 0.001 0.000 0.203 212 K C 1.994 178.510 176.600 -0.139 0.000 1.047 212 K CA 0.029 56.252 56.287 -0.105 0.000 0.963 212 K CB 0.020 32.489 32.500 -0.051 0.000 0.759 212 K HN -0.046 nan 8.250 nan 0.000 0.451 213 L N 2.444 123.572 121.223 -0.158 0.000 2.012 213 L HA -0.189 4.151 4.340 0.001 0.000 0.210 213 L C 2.324 179.063 176.870 -0.218 0.000 1.073 213 L CA 1.968 56.722 54.840 -0.142 0.000 0.748 213 L CB -0.515 41.493 42.059 -0.086 0.000 0.891 213 L HN 0.142 nan 8.230 nan 0.000 0.431 214 K N -0.981 119.155 120.400 -0.441 0.000 2.147 214 K HA -0.133 4.187 4.320 0.001 0.000 0.205 214 K C 1.951 178.408 176.600 -0.240 0.000 1.049 214 K CA 1.377 57.397 56.287 -0.445 0.000 0.936 214 K CB -0.590 31.398 32.500 -0.854 0.000 0.722 214 K HN 0.486 nan 8.250 nan 0.000 0.446 215 G N 0.979 109.655 108.800 -0.205 0.000 2.422 215 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 215 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 215 G C 1.455 176.302 174.900 -0.088 0.000 1.146 215 G CA 0.561 45.587 45.100 -0.123 0.000 0.769 215 G HN 0.173 nan 8.290 nan 0.000 0.547 216 M N 0.289 119.837 119.600 -0.086 0.000 2.191 216 M HA 0.188 4.668 4.480 0.001 0.000 0.262 216 M C 2.548 178.818 176.300 -0.049 0.000 1.083 216 M CA 1.065 56.330 55.300 -0.058 0.000 1.154 216 M CB -0.335 32.236 32.600 -0.049 0.000 1.344 216 M HN 0.450 nan 8.290 nan 0.000 0.431 217 I N -2.696 117.842 120.570 -0.052 0.000 4.018 217 I HA 0.463 4.634 4.170 0.001 0.000 0.337 217 I C 0.539 176.636 176.117 -0.033 0.000 1.327 217 I CA 0.073 61.353 61.300 -0.033 0.000 1.100 217 I CB -0.047 37.944 38.000 -0.015 0.000 1.025 217 I HN 0.314 nan 8.210 nan 0.000 0.396 218 G N 2.014 110.781 108.800 -0.055 0.000 2.663 218 G HA2 -0.219 3.742 3.960 0.001 0.000 0.686 218 G HA3 -0.219 3.742 3.960 0.001 0.000 0.686 218 G C 0.041 174.923 174.900 -0.029 0.000 1.246 218 G CA 0.115 45.189 45.100 -0.043 0.000 0.795 218 G HN 0.422 nan 8.290 nan 0.000 0.627 219 E N 0.258 120.456 120.200 -0.003 0.000 2.038 219 E HA -0.088 4.263 4.350 0.001 0.000 0.195 219 E C 2.909 179.593 176.600 0.140 0.000 1.000 219 E CA 2.164 58.615 56.400 0.085 0.000 0.803 219 E CB -0.209 29.558 29.700 0.112 0.000 0.750 219 E HN 1.060 nan 8.360 nan 0.000 0.448 220 A N 1.200 124.072 122.820 0.087 0.000 1.883 220 A HA -0.230 4.091 4.320 0.001 0.000 0.217 220 A C 2.045 179.698 177.584 0.115 0.000 1.186 220 A CA 1.841 53.929 52.037 0.085 0.000 0.624 220 A CB -0.411 18.607 19.000 0.029 0.000 0.822 220 A HN 0.137 nan 8.150 nan 0.000 0.444 221 K N -0.519 119.930 120.400 0.082 0.000 2.148 221 K HA 0.021 4.342 4.320 0.001 0.000 0.204 221 K C 2.310 179.023 176.600 0.189 0.000 1.050 221 K CA 0.854 57.215 56.287 0.123 0.000 0.942 221 K CB -0.273 32.261 32.500 0.056 0.000 0.724 221 K HN 0.457 nan 8.250 nan 0.000 0.446 222 A N 2.202 125.112 122.820 0.151 0.000 1.858 222 A HA -0.206 4.114 4.320 0.001 0.000 0.216 222 A C 1.872 179.618 177.584 0.270 0.000 1.190 222 A CA 1.576 53.725 52.037 0.186 0.000 0.617 222 A CB -0.320 18.762 19.000 0.138 0.000 0.827 222 A HN 0.188 nan 8.150 nan 0.000 0.443 223 K N -1.716 118.865 120.400 0.302 0.000 2.147 223 K HA -0.162 4.159 4.320 0.001 0.000 0.205 223 K C 1.944 178.668 176.600 0.206 0.000 1.049 223 K CA 1.546 57.965 56.287 0.219 0.000 0.936 223 K CB -0.372 32.230 32.500 0.171 0.000 0.722 223 K HN 0.621 nan 8.250 nan 0.000 0.446 224 Y N 2.002 122.362 120.300 0.100 0.000 2.114 224 Y HA -0.196 4.356 4.550 0.002 0.000 0.284 224 Y C 1.807 177.738 175.900 0.052 0.000 1.143 224 Y CA 1.386 59.538 58.100 0.087 0.000 1.135 224 Y CB -0.387 38.096 38.460 0.039 0.000 0.980 224 Y HN -0.107 nan 8.280 nan 0.000 0.499 225 L N -0.479 120.714 121.223 -0.050 0.000 2.056 225 L HA -0.214 4.127 4.340 0.001 0.000 0.207 225 L C 2.519 179.340 176.870 -0.081 0.000 1.078 225 L CA 1.387 56.130 54.840 -0.162 0.000 0.749 225 L CB -0.582 41.464 42.059 -0.021 0.000 0.901 225 L HN 0.273 nan 8.230 nan 0.000 0.433 226 I N -0.149 120.432 120.570 0.018 0.000 2.179 226 I HA -0.325 3.846 4.170 0.001 0.000 0.242 226 I C 2.855 178.979 176.117 0.011 0.000 1.088 226 I CA 1.682 63.001 61.300 0.033 0.000 1.357 226 I CB -0.323 37.719 38.000 0.071 0.000 1.051 226 I HN 0.374 nan 8.210 nan 0.000 0.409 227 S N 1.402 117.117 115.700 0.024 0.000 2.359 227 S HA -0.209 4.261 4.470 0.001 0.000 0.224 227 S C 2.023 176.654 174.600 0.051 0.000 1.035 227 S CA 1.208 59.441 58.200 0.054 0.000 1.018 227 S CB -1.045 62.233 63.200 0.129 0.000 0.876 227 S HN 0.407 nan 8.310 nan 0.000 0.448 228 L N 1.412 122.607 121.223 -0.046 0.000 2.046 228 L HA -0.054 4.286 4.340 0.001 0.000 0.208 228 L C 3.220 180.112 176.870 0.036 0.000 1.077 228 L CA 1.201 56.017 54.840 -0.040 0.000 0.747 228 L CB -0.866 41.010 42.059 -0.306 0.000 0.896 228 L HN 0.504 nan 8.230 nan 0.000 0.432 229 A N 0.034 122.851 122.820 -0.004 0.000 1.933 229 A HA -0.162 4.159 4.320 0.001 0.000 0.218 229 A C 2.211 179.806 177.584 0.018 0.000 1.175 229 A CA 1.224 53.269 52.037 0.014 0.000 0.628 229 A CB -0.375 18.627 19.000 0.003 0.000 0.814 229 A HN 0.356 nan 8.150 nan 0.000 0.444 230 R N -0.666 119.844 120.500 0.018 0.000 2.313 230 R HA 0.019 4.359 4.340 0.001 0.000 0.199 230 R C -0.229 176.080 176.300 0.014 0.000 0.958 230 R CA 0.547 56.654 56.100 0.012 0.000 1.047 230 R CB -0.144 30.161 30.300 0.008 0.000 0.955 230 R HN 0.477 nan 8.270 nan 0.000 0.481 231 D N 1.637 122.055 120.400 0.031 0.000 2.716 231 D HA -0.165 4.476 4.640 0.001 0.000 0.239 231 D C -0.279 176.048 176.300 0.044 0.000 1.125 231 D CA 0.925 54.941 54.000 0.026 0.000 0.681 231 D CB -0.840 39.944 40.800 -0.026 0.000 1.070 231 D HN 0.482 nan 8.370 nan 0.000 0.432 232 E N -0.766 119.479 120.200 0.075 0.000 2.641 232 E HA 0.022 4.373 4.350 0.001 0.000 0.224 232 E C 0.074 176.724 176.600 0.083 0.000 0.951 232 E CA -0.495 55.939 56.400 0.057 0.000 1.102 232 E CB 0.571 30.287 29.700 0.026 0.000 1.091 232 E HN 0.412 nan 8.360 nan 0.000 0.507 233 Y N 1.855 122.167 120.300 0.020 0.000 2.569 233 Y HA 0.109 4.659 4.550 -0.000 0.000 0.332 233 Y C -0.018 175.905 175.900 0.038 0.000 1.120 233 Y CA 0.354 58.469 58.100 0.024 0.000 1.416 233 Y CB 0.296 38.762 38.460 0.010 0.000 1.210 233 Y HN -0.140 nan 8.280 nan 0.000 0.528 234 N N 4.039 122.416 118.700 -0.538 0.000 2.636 234 N HA 0.081 4.822 4.740 0.001 0.000 0.287 234 N C -1.650 173.581 175.510 -0.463 0.000 1.817 234 N CA -0.267 52.557 53.050 -0.377 0.000 0.842 234 N CB 0.163 38.562 38.487 -0.147 0.000 1.353 234 N HN 0.541 nan 8.380 nan 0.000 0.500 235 E N 1.422 121.131 120.200 -0.819 0.000 2.384 235 E HA 0.161 4.512 4.350 0.001 0.000 0.266 235 E C -2.152 174.312 176.600 -0.226 0.000 1.012 235 E CA -1.219 54.913 56.400 -0.447 0.000 0.901 235 E CB 0.528 29.994 29.700 -0.390 0.000 0.967 235 E HN 0.419 nan 8.360 nan 0.000 0.435 236 P HA 0.201 nan 4.420 nan 0.000 0.278 236 P C -0.252 177.007 177.300 -0.068 0.000 1.238 236 P CA -0.512 62.539 63.100 -0.082 0.000 0.794 236 P CB 0.652 32.316 31.700 -0.059 0.000 0.955 237 I N 3.688 124.236 120.570 -0.037 0.000 2.494 237 I HA 0.203 4.374 4.170 0.001 0.000 0.289 237 I C 0.995 177.117 176.117 0.008 0.000 1.106 237 I CA 0.681 61.972 61.300 -0.015 0.000 1.369 237 I CB -0.686 37.343 38.000 0.048 0.000 1.410 237 I HN 0.325 nan 8.210 nan 0.000 0.523 238 R N 4.088 124.591 120.500 0.004 0.000 2.535 238 R HA 0.432 4.773 4.340 0.001 0.000 0.274 238 R C -1.230 175.087 176.300 0.029 0.000 1.090 238 R CA -0.506 55.605 56.100 0.018 0.000 0.930 238 R CB 1.105 31.407 30.300 0.003 0.000 1.223 238 R HN 0.496 nan 8.270 nan 0.000 0.441 239 T N 5.145 119.725 114.554 0.044 0.000 2.814 239 T HA 0.382 4.733 4.350 0.001 0.000 0.297 239 T C -0.082 174.640 174.700 0.038 0.000 0.956 239 T CA -0.321 61.809 62.100 0.050 0.000 1.123 239 T CB 0.244 69.146 68.868 0.056 0.000 0.902 239 T HN 0.383 nan 8.240 nan 0.000 0.528 240 R N 1.624 122.145 120.500 0.036 0.000 2.546 240 R HA 0.620 4.960 4.340 0.001 0.000 0.266 240 R C -0.046 176.278 176.300 0.041 0.000 1.086 240 R CA -0.953 55.165 56.100 0.030 0.000 1.160 240 R CB -0.055 30.258 30.300 0.022 0.000 1.138 240 R HN 0.505 nan 8.270 nan 0.000 0.567 241 V N -1.597 118.344 119.914 0.045 0.000 2.612 241 V HA 0.534 4.654 4.120 0.001 0.000 0.301 241 V C 0.198 176.340 176.094 0.080 0.000 1.046 241 V CA -1.240 61.098 62.300 0.064 0.000 0.946 241 V CB 1.616 33.483 31.823 0.072 0.000 1.003 241 V HN 0.463 nan 8.190 nan 0.000 0.459 242 R N 2.321 122.886 120.500 0.108 0.000 2.473 242 R HA 0.117 4.457 4.340 0.001 0.000 0.315 242 R C 0.456 176.874 176.300 0.197 0.000 0.972 242 R CA 0.158 56.343 56.100 0.142 0.000 1.047 242 R CB 0.578 30.977 30.300 0.164 0.000 0.932 242 R HN 0.724 nan 8.270 nan 0.000 0.411 243 K N 0.400 120.847 120.400 0.078 0.000 2.314 243 K HA 0.005 4.326 4.320 0.001 0.000 0.198 243 K C 0.312 176.783 176.600 -0.215 0.000 1.045 243 K CA 0.463 56.715 56.287 -0.059 0.000 0.988 243 K CB 0.415 32.867 32.500 -0.080 0.000 0.783 243 K HN 0.699 nan 8.250 nan 0.000 0.484 244 S N -1.223 114.476 115.700 -0.001 0.000 2.588 244 S HA 0.640 5.111 4.470 0.001 0.000 0.269 244 S C -0.979 173.765 174.600 0.241 0.000 1.157 244 S CA -1.075 57.143 58.200 0.031 0.000 0.824 244 S CB 1.427 64.583 63.200 -0.074 0.000 1.126 244 S HN -0.046 nan 8.310 nan 0.000 0.464 245 I N 0.583 121.340 120.570 0.312 0.000 2.692 245 I HA 0.741 4.911 4.170 0.001 0.000 0.293 245 I C 0.168 176.428 176.117 0.239 0.000 1.200 245 I CA -0.438 61.014 61.300 0.252 0.000 1.036 245 I CB 2.292 40.438 38.000 0.244 0.000 1.258 245 I HN 1.120 nan 8.210 nan 0.000 0.421 246 G N 3.662 112.560 108.800 0.163 0.000 2.606 246 G HA2 0.776 4.737 3.960 0.001 0.000 0.300 246 G HA3 0.776 4.737 3.960 0.001 0.000 0.300 246 G C -2.084 172.888 174.900 0.121 0.000 1.360 246 G CA -0.651 44.535 45.100 0.144 0.000 0.783 246 G HN 0.512 nan 8.290 nan 0.000 0.484 247 R N -0.841 119.724 120.500 0.108 0.000 2.566 247 R HA 0.668 5.009 4.340 0.001 0.000 0.271 247 R C -1.761 174.587 176.300 0.079 0.000 1.071 247 R CA -0.582 55.579 56.100 0.102 0.000 0.915 247 R CB 1.241 31.622 30.300 0.134 0.000 1.228 247 R HN 0.509 nan 8.270 nan 0.000 0.449 248 I N 5.005 125.614 120.570 0.065 0.000 2.465 248 I HA 0.523 4.694 4.170 0.001 0.000 0.291 248 I C -0.491 175.659 176.117 0.055 0.000 1.014 248 I CA -1.318 60.010 61.300 0.047 0.000 1.093 248 I CB 2.156 40.172 38.000 0.026 0.000 1.267 248 I HN 0.500 nan 8.210 nan 0.000 0.431 249 V N 1.425 121.372 119.914 0.056 0.000 2.604 249 V HA 0.576 4.697 4.120 0.001 0.000 0.305 249 V C -0.086 176.008 176.094 -0.001 0.000 1.043 249 V CA -0.364 61.976 62.300 0.067 0.000 0.888 249 V CB 1.563 33.476 31.823 0.151 0.000 0.995 249 V HN 0.695 nan 8.190 nan 0.000 0.429 250 T N 6.916 121.465 114.554 -0.009 0.000 2.794 250 T HA 0.485 4.836 4.350 0.001 0.000 0.296 250 T C 0.134 174.743 174.700 -0.152 0.000 0.949 250 T CA -0.053 62.003 62.100 -0.073 0.000 1.101 250 T CB 0.538 69.384 68.868 -0.037 0.000 0.905 250 T HN 0.731 nan 8.240 nan 0.000 0.516 251 M N 2.848 122.238 119.600 -0.349 0.000 2.255 251 M HA 0.283 4.763 4.480 0.001 0.000 0.336 251 M C 1.609 177.782 176.300 -0.212 0.000 1.135 251 M CA -0.538 54.379 55.300 -0.639 0.000 1.145 251 M CB 1.038 33.066 32.600 -0.953 0.000 1.473 251 M HN 0.575 nan 8.290 nan 0.000 0.462 252 K N 1.169 121.545 120.400 -0.041 0.000 2.044 252 K HA -0.158 4.163 4.320 0.001 0.000 0.210 252 K C 0.561 177.174 176.600 0.022 0.000 1.049 252 K CA 1.464 57.780 56.287 0.048 0.000 0.927 252 K CB -0.112 32.463 32.500 0.125 0.000 0.713 252 K HN 0.619 nan 8.250 nan 0.000 0.443 253 R N 0.820 121.316 120.500 -0.006 0.000 2.744 253 R HA 0.275 4.616 4.340 0.001 0.000 0.279 253 R C -1.080 175.194 176.300 -0.044 0.000 0.977 253 R CA -0.974 55.125 56.100 -0.000 0.000 0.906 253 R CB 0.882 31.198 30.300 0.028 0.000 1.197 253 R HN -0.206 nan 8.270 nan 0.000 0.463 254 N N 0.974 119.657 118.700 -0.029 0.000 2.453 254 N HA 0.211 4.952 4.740 0.001 0.000 0.253 254 N C -0.552 174.939 175.510 -0.032 0.000 1.252 254 N CA 0.272 53.297 53.050 -0.042 0.000 0.917 254 N CB 1.227 39.700 38.487 -0.023 0.000 1.117 254 N HN 0.814 nan 8.380 nan 0.000 0.442 255 S N -0.522 115.155 115.700 -0.039 0.000 2.643 255 S HA 0.482 4.952 4.470 0.001 0.000 0.266 255 S C -0.713 173.872 174.600 -0.025 0.000 1.130 255 S CA -1.032 57.154 58.200 -0.022 0.000 0.817 255 S CB 1.385 64.579 63.200 -0.011 0.000 1.107 255 S HN 0.751 nan 8.310 nan 0.000 0.471 256 R N 0.576 121.067 120.500 -0.014 0.000 2.615 256 R HA 0.358 4.699 4.340 0.001 0.000 0.448 256 R C -0.501 175.794 176.300 -0.007 0.000 1.009 256 R CA -0.579 55.512 56.100 -0.014 0.000 1.111 256 R CB -0.193 30.100 30.300 -0.011 0.000 1.461 256 R HN 0.550 nan 8.270 nan 0.000 0.587 257 N N 1.833 120.531 118.700 -0.002 0.000 2.439 257 N HA 0.030 4.771 4.740 0.001 0.000 0.249 257 N C 0.759 176.269 175.510 0.001 0.000 1.003 257 N CA -0.248 52.804 53.050 0.004 0.000 0.942 257 N CB 1.487 39.981 38.487 0.012 0.000 1.115 257 N HN 0.215 nan 8.380 nan 0.000 0.505 258 L N 4.540 125.760 121.223 -0.004 0.000 2.010 258 L HA -0.198 4.143 4.340 0.001 0.000 0.219 258 L C 1.859 178.717 176.870 -0.020 0.000 1.077 258 L CA 1.969 56.800 54.840 -0.014 0.000 0.773 258 L CB -0.355 41.701 42.059 -0.005 0.000 0.892 258 L HN 0.587 nan 8.230 nan 0.000 0.436 259 E N -0.290 119.910 120.200 -0.000 0.000 2.268 259 E HA -0.195 4.156 4.350 0.001 0.000 0.195 259 E C 2.139 178.746 176.600 0.013 0.000 0.995 259 E CA 1.062 57.466 56.400 0.006 0.000 0.836 259 E CB -0.094 29.619 29.700 0.022 0.000 0.763 259 E HN 0.694 nan 8.360 nan 0.000 0.491 260 E N -0.345 119.872 120.200 0.029 0.000 2.318 260 E HA 0.053 4.403 4.350 0.001 0.000 0.193 260 E C 1.929 178.610 176.600 0.136 0.000 0.998 260 E CA 0.105 56.550 56.400 0.074 0.000 0.859 260 E CB 0.245 29.988 29.700 0.071 0.000 0.812 260 E HN 0.218 nan 8.360 nan 0.000 0.492 261 I N 0.694 121.302 120.570 0.064 0.000 2.494 261 I HA -0.153 4.017 4.170 0.001 0.000 0.250 261 I C 2.085 178.201 176.117 -0.000 0.000 1.112 261 I CA 0.466 61.812 61.300 0.077 0.000 1.438 261 I CB -0.010 37.981 38.000 -0.014 0.000 1.111 261 I HN -0.078 nan 8.210 nan 0.000 0.431 262 K N 0.915 121.210 120.400 -0.176 0.000 2.077 262 K HA -0.234 4.087 4.320 0.001 0.000 0.213 262 K C -0.450 175.821 176.600 -0.547 0.000 1.051 262 K CA 2.081 58.046 56.287 -0.537 0.000 0.929 262 K CB -1.480 30.695 32.500 -0.543 0.000 0.715 262 K HN 0.252 nan 8.250 nan 0.000 0.451 263 P HA -0.179 nan 4.420 nan 0.000 0.215 263 P C 0.989 178.201 177.300 -0.146 0.000 1.157 263 P CA 1.455 64.467 63.100 -0.146 0.000 0.874 263 P CB -0.073 31.490 31.700 -0.227 0.000 0.790 264 Y N -1.346 118.916 120.300 -0.063 0.000 2.200 264 Y HA -0.123 4.427 4.550 0.001 0.000 0.290 264 Y C 2.286 178.164 175.900 -0.036 0.000 1.137 264 Y CA 0.639 58.723 58.100 -0.027 0.000 1.163 264 Y CB -1.323 37.119 38.460 -0.031 0.000 0.988 264 Y HN -0.125 nan 8.280 nan 0.000 0.518 265 L N -0.844 120.397 121.223 0.030 0.000 2.017 265 L HA -0.207 4.133 4.340 0.001 0.000 0.208 265 L C 1.893 178.782 176.870 0.032 0.000 1.073 265 L CA 1.771 56.583 54.840 -0.046 0.000 0.745 265 L CB -0.986 40.945 42.059 -0.213 0.000 0.894 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N 0.066 119.967 119.950 -0.081 0.000 2.146 266 F HA -0.079 4.449 4.527 0.001 0.000 0.298 266 F C 2.731 178.500 175.800 -0.051 0.000 1.096 266 F CA 1.077 58.955 58.000 -0.204 0.000 1.275 266 F CB -1.062 37.877 39.000 -0.100 0.000 1.008 266 F HN 0.094 nan 8.300 nan 0.000 0.480 267 R N 0.006 120.624 120.500 0.197 0.000 2.083 267 R HA -0.152 4.188 4.340 0.001 0.000 0.237 267 R C 2.390 178.788 176.300 0.163 0.000 1.137 267 R CA 1.375 57.564 56.100 0.149 0.000 0.951 267 R CB -0.717 29.639 30.300 0.093 0.000 0.851 267 R HN 0.259 nan 8.270 nan 0.000 0.434 268 A N 1.039 123.956 122.820 0.161 0.000 1.902 268 A HA -0.151 4.170 4.320 0.001 0.000 0.217 268 A C 2.118 179.842 177.584 0.233 0.000 1.181 268 A CA 1.212 53.352 52.037 0.171 0.000 0.623 268 A CB -0.460 18.622 19.000 0.137 0.000 0.818 268 A HN 0.210 nan 8.150 nan 0.000 0.443 269 I N -0.515 120.199 120.570 0.241 0.000 2.179 269 I HA -0.212 3.959 4.170 0.001 0.000 0.242 269 I C 2.510 178.867 176.117 0.400 0.000 1.088 269 I CA 1.276 62.799 61.300 0.372 0.000 1.357 269 I CB -0.452 37.664 38.000 0.194 0.000 1.051 269 I HN 0.322 nan 8.210 nan 0.000 0.409 270 E N 0.961 121.327 120.200 0.277 0.000 2.085 270 E HA -0.250 4.100 4.350 0.001 0.000 0.194 270 E C 2.025 178.786 176.600 0.268 0.000 0.994 270 E CA 1.456 58.010 56.400 0.256 0.000 0.801 270 E CB -0.253 29.558 29.700 0.186 0.000 0.743 270 E HN 0.587 nan 8.360 nan 0.000 0.453 271 E N 0.369 120.715 120.200 0.243 0.000 2.106 271 E HA -0.075 4.275 4.350 0.001 0.000 0.192 271 E C 2.225 178.977 176.600 0.253 0.000 0.984 271 E CA 0.872 57.420 56.400 0.247 0.000 0.806 271 E CB -0.003 29.814 29.700 0.195 0.000 0.750 271 E HN 0.037 nan 8.360 nan 0.000 0.458 272 S N 0.280 116.140 115.700 0.266 0.000 2.382 272 S HA -0.149 4.321 4.470 0.001 0.000 0.228 272 S C 1.696 176.326 174.600 0.050 0.000 1.027 272 S CA 0.955 59.291 58.200 0.227 0.000 0.991 272 S CB -0.274 63.197 63.200 0.451 0.000 0.823 272 S HN 0.303 nan 8.310 nan 0.000 0.469 273 Y N -0.109 120.219 120.300 0.047 0.000 2.293 273 Y HA -0.121 4.430 4.550 0.001 0.000 0.291 273 Y C 2.329 178.258 175.900 0.048 0.000 1.137 273 Y CA 1.266 59.333 58.100 -0.056 0.000 1.202 273 Y CB -0.391 38.038 38.460 -0.051 0.000 0.990 273 Y HN 0.303 nan 8.280 nan 0.000 0.537 274 Y N 1.217 121.581 120.300 0.107 0.000 2.145 274 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 274 Y C 2.063 177.967 175.900 0.005 0.000 1.145 274 Y CA 1.446 59.578 58.100 0.054 0.000 1.148 274 Y CB -0.396 38.098 38.460 0.056 0.000 0.981 274 Y HN -0.107 nan 8.280 nan 0.000 0.507 275 K N 0.300 120.643 120.400 -0.093 0.000 2.097 275 K HA -0.123 4.198 4.320 0.001 0.000 0.206 275 K C 2.248 178.731 176.600 -0.194 0.000 1.049 275 K CA 1.252 57.416 56.287 -0.206 0.000 0.933 275 K CB -0.675 31.778 32.500 -0.078 0.000 0.717 275 K HN 0.404 nan 8.250 nan 0.000 0.442 276 L N 0.789 121.894 121.223 -0.197 0.000 2.127 276 L HA -0.248 4.093 4.340 0.001 0.000 0.211 276 L C 1.373 178.087 176.870 -0.260 0.000 1.089 276 L CA 1.090 55.747 54.840 -0.306 0.000 0.757 276 L CB -0.476 41.318 42.059 -0.442 0.000 0.899 276 L HN 0.325 nan 8.230 nan 0.000 0.434 277 D N -0.358 119.943 120.400 -0.164 0.000 3.996 277 D HA -0.293 4.347 4.640 0.001 0.000 0.140 277 D C 0.898 177.139 176.300 -0.098 0.000 0.829 277 D CA 2.006 55.939 54.000 -0.110 0.000 1.111 277 D CB -0.551 40.167 40.800 -0.137 0.000 0.516 277 D HN -0.014 nan 8.370 nan 0.000 0.517 278 K N 0.946 121.280 120.400 -0.110 0.000 2.437 278 K HA 0.189 4.509 4.320 0.001 0.000 0.198 278 K C 0.359 176.881 176.600 -0.130 0.000 1.024 278 K CA 0.103 56.337 56.287 -0.089 0.000 1.148 278 K CB 0.074 32.538 32.500 -0.060 0.000 0.860 278 K HN 0.273 nan 8.250 nan 0.000 0.515 279 R N 1.031 121.389 120.500 -0.238 0.000 2.368 279 R HA 0.348 4.688 4.340 0.001 0.000 0.302 279 R C -0.162 175.984 176.300 -0.256 0.000 1.002 279 R CA -0.510 55.386 56.100 -0.341 0.000 0.929 279 R CB 1.055 30.884 30.300 -0.785 0.000 1.073 279 R HN -0.109 nan 8.270 nan 0.000 0.464 280 I N 5.462 125.982 120.570 -0.084 0.000 2.330 280 I HA 0.294 4.464 4.170 0.001 0.000 0.289 280 I C -2.112 174.114 176.117 0.182 0.000 1.001 280 I CA -2.994 58.319 61.300 0.022 0.000 1.193 280 I CB 1.236 39.271 38.000 0.059 0.000 1.345 280 I HN 0.352 nan 8.210 nan 0.000 0.461 281 P HA 0.332 nan 4.420 nan 0.000 0.281 281 P C -0.218 177.225 177.300 0.238 0.000 1.249 281 P CA -0.501 62.828 63.100 0.382 0.000 0.810 281 P CB 1.794 33.768 31.700 0.456 0.000 1.008 282 K N 0.412 120.935 120.400 0.204 0.000 2.355 282 K HA 0.379 4.699 4.320 0.001 0.000 0.198 282 K C 0.520 177.264 176.600 0.241 0.000 1.039 282 K CA 0.006 56.394 56.287 0.168 0.000 1.075 282 K CB 0.863 33.436 32.500 0.121 0.000 0.870 282 K HN 0.496 nan 8.250 nan 0.000 0.540 283 A N 1.586 124.548 122.820 0.237 0.000 2.386 283 A HA 0.674 4.995 4.320 0.001 0.000 0.311 283 A C -1.357 176.392 177.584 0.274 0.000 1.068 283 A CA -0.662 51.517 52.037 0.237 0.000 0.743 283 A CB 1.194 20.291 19.000 0.162 0.000 1.258 283 A HN 0.213 nan 8.150 nan 0.000 0.429 284 I N 1.845 122.533 120.570 0.196 0.000 2.582 284 I HA 0.517 4.688 4.170 0.001 0.000 0.292 284 I C -1.351 174.712 176.117 -0.090 0.000 1.066 284 I CA -0.404 60.917 61.300 0.035 0.000 1.053 284 I CB 1.580 39.646 38.000 0.111 0.000 1.241 284 I HN 0.780 nan 8.210 nan 0.000 0.421 285 H N 5.837 124.791 119.070 -0.192 0.000 2.600 285 H HA 0.464 5.020 4.556 0.001 0.000 0.357 285 H C -1.211 174.030 175.328 -0.145 0.000 1.106 285 H CA -0.732 55.240 56.048 -0.126 0.000 1.193 285 H CB 2.696 32.394 29.762 -0.107 0.000 1.594 285 H HN 0.254 nan 8.280 nan 0.000 0.526 286 V N 3.863 123.776 119.914 -0.001 0.000 2.435 286 V HA 0.236 4.357 4.120 0.001 0.000 0.290 286 V C -0.110 175.986 176.094 0.004 0.000 1.030 286 V CA -0.644 61.646 62.300 -0.017 0.000 0.881 286 V CB 1.807 33.620 31.823 -0.018 0.000 0.983 286 V HN 0.421 nan 8.190 nan 0.000 0.445 287 V N 3.822 123.733 119.914 -0.005 0.000 2.540 287 V HA 0.847 4.968 4.120 0.001 0.000 0.302 287 V C 0.091 176.177 176.094 -0.012 0.000 1.035 287 V CA -0.581 61.717 62.300 -0.003 0.000 0.873 287 V CB 1.715 33.534 31.823 -0.007 0.000 0.992 287 V HN 0.968 nan 8.190 nan 0.000 0.428 288 A N 4.232 127.044 122.820 -0.014 0.000 2.330 288 A HA 0.827 5.148 4.320 0.001 0.000 0.313 288 A C -0.864 176.707 177.584 -0.022 0.000 1.124 288 A CA -0.549 51.475 52.037 -0.023 0.000 0.774 288 A CB 1.617 20.602 19.000 -0.024 0.000 1.198 288 A HN 0.672 nan 8.150 nan 0.000 0.465 289 V N 3.541 123.438 119.914 -0.027 0.000 2.333 289 V HA 0.386 4.507 4.120 0.001 0.000 0.274 289 V C 0.931 177.008 176.094 -0.028 0.000 1.028 289 V CA -0.054 62.232 62.300 -0.024 0.000 0.851 289 V CB 0.923 32.733 31.823 -0.023 0.000 1.000 289 V HN 1.060 nan 8.190 nan 0.000 0.456 290 T N 1.102 115.642 114.554 -0.022 0.000 2.813 290 T HA 0.166 4.516 4.350 0.001 0.000 0.297 290 T C 1.341 176.030 174.700 -0.019 0.000 1.036 290 T CA 0.075 62.162 62.100 -0.022 0.000 1.044 290 T CB 0.791 69.649 68.868 -0.017 0.000 0.993 290 T HN 0.830 nan 8.240 nan 0.000 0.535 291 E N 1.034 121.223 120.200 -0.018 0.000 2.136 291 E HA -0.276 4.074 4.350 0.001 0.000 0.202 291 E C 0.746 177.342 176.600 -0.006 0.000 1.019 291 E CA 1.798 58.191 56.400 -0.012 0.000 0.819 291 E CB -0.598 29.096 29.700 -0.010 0.000 0.739 291 E HN 0.848 nan 8.360 nan 0.000 0.458 292 D N 1.039 121.435 120.400 -0.007 0.000 2.519 292 D HA 0.055 4.695 4.640 0.001 0.000 0.238 292 D C 0.216 176.513 176.300 -0.005 0.000 1.192 292 D CA -0.399 53.598 54.000 -0.005 0.000 0.835 292 D CB -0.006 40.791 40.800 -0.005 0.000 0.975 292 D HN 0.137 nan 8.370 nan 0.000 0.490 293 L N -0.172 121.048 121.223 -0.006 0.000 3.839 293 L HA -0.232 4.109 4.340 0.001 0.000 0.416 293 L C -0.302 176.563 176.870 -0.008 0.000 1.195 293 L CA 0.695 55.531 54.840 -0.007 0.000 0.946 293 L CB -1.798 40.260 42.059 -0.003 0.000 1.891 293 L HN 0.265 nan 8.230 nan 0.000 0.963 294 D N -0.140 120.254 120.400 -0.010 0.000 2.175 294 D HA 0.556 5.197 4.640 0.001 0.000 0.248 294 D C 0.172 176.465 176.300 -0.012 0.000 1.047 294 D CA -0.335 53.659 54.000 -0.010 0.000 0.883 294 D CB 0.920 41.714 40.800 -0.010 0.000 1.180 294 D HN 0.174 nan 8.370 nan 0.000 0.438 295 I N 2.789 123.353 120.570 -0.011 0.000 2.353 295 I HA 0.305 4.475 4.170 0.001 0.000 0.293 295 I C -0.350 175.761 176.117 -0.010 0.000 0.992 295 I CA -0.925 60.368 61.300 -0.012 0.000 1.268 295 I CB 1.666 39.659 38.000 -0.012 0.000 1.387 295 I HN 0.029 nan 8.210 nan 0.000 0.478 296 V N 4.855 124.763 119.914 -0.009 0.000 2.540 296 V HA 0.592 4.713 4.120 0.001 0.000 0.302 296 V C -0.151 175.943 176.094 -0.001 0.000 1.035 296 V CA -0.433 61.864 62.300 -0.006 0.000 0.873 296 V CB 1.869 33.687 31.823 -0.009 0.000 0.992 296 V HN 0.888 nan 8.190 nan 0.000 0.428 297 S N 5.292 120.998 115.700 0.009 0.000 2.569 297 S HA 0.881 5.351 4.470 0.001 0.000 0.280 297 S C -1.199 173.417 174.600 0.025 0.000 1.111 297 S CA -1.016 57.200 58.200 0.026 0.000 0.887 297 S CB 2.820 66.052 63.200 0.053 0.000 1.095 297 S HN 0.583 nan 8.310 nan 0.000 0.476 298 R N 0.694 121.201 120.500 0.012 0.000 2.548 298 R HA 0.718 5.058 4.340 0.001 0.000 0.280 298 R C -0.155 176.073 176.300 -0.121 0.000 1.061 298 R CA -0.374 55.704 56.100 -0.038 0.000 0.915 298 R CB 1.662 31.939 30.300 -0.039 0.000 1.210 298 R HN 1.049 nan 8.270 nan 0.000 0.442 299 G N 0.680 109.315 108.800 -0.275 0.000 2.949 299 G HA2 0.748 4.709 3.960 0.001 0.000 0.285 299 G HA3 0.748 4.709 3.960 0.001 0.000 0.285 299 G C -1.393 173.266 174.900 -0.402 0.000 1.395 299 G CA -0.568 44.193 45.100 -0.565 0.000 0.901 299 G HN 0.355 nan 8.290 nan 0.000 0.519 300 R N -0.781 119.495 120.500 -0.374 0.000 2.604 300 R HA 0.557 4.898 4.340 0.001 0.000 0.270 300 R C -1.545 174.620 176.300 -0.226 0.000 1.052 300 R CA -0.449 55.471 56.100 -0.299 0.000 0.902 300 R CB 1.986 32.090 30.300 -0.326 0.000 1.233 300 R HN 0.557 nan 8.270 nan 0.000 0.455 301 T N 4.076 118.481 114.554 -0.249 0.000 2.797 301 T HA 0.519 4.869 4.350 0.001 0.000 0.279 301 T C -0.950 173.614 174.700 -0.226 0.000 0.991 301 T CA -0.225 61.816 62.100 -0.097 0.000 0.979 301 T CB 0.468 69.308 68.868 -0.046 0.000 0.943 301 T HN 0.239 nan 8.240 nan 0.000 0.444 302 F N 3.423 123.312 119.950 -0.103 0.000 2.470 302 F HA 0.418 4.946 4.527 0.001 0.000 0.329 302 F C -1.259 174.427 175.800 -0.190 0.000 1.072 302 F CA -2.479 55.395 58.000 -0.209 0.000 0.989 302 F CB 1.196 39.922 39.000 -0.457 0.000 1.193 302 F HN 0.339 nan 8.300 nan 0.000 0.481 303 P HA -0.036 nan 4.420 nan 0.000 0.245 303 P C -0.580 176.816 177.300 0.160 0.000 1.212 303 P CA 1.097 64.260 63.100 0.107 0.000 0.774 303 P CB -0.142 31.654 31.700 0.160 0.000 0.999 304 H N -3.220 115.959 119.070 0.182 0.000 2.966 304 H HA 0.519 5.075 4.556 0.001 0.000 0.330 304 H C -0.222 175.169 175.328 0.105 0.000 1.292 304 H CA -0.971 55.149 56.048 0.119 0.000 1.127 304 H CB 0.488 30.303 29.762 0.088 0.000 1.863 304 H HN -0.147 nan 8.280 nan 0.000 0.543 305 G N 0.258 109.188 108.800 0.217 0.000 2.554 305 G HA2 0.375 4.336 3.960 0.001 0.000 0.238 305 G HA3 0.375 4.336 3.960 0.001 0.000 0.238 305 G C -0.207 174.756 174.900 0.106 0.000 1.259 305 G CA -0.601 44.583 45.100 0.139 0.000 0.843 305 G HN 0.493 nan 8.290 nan 0.000 0.582 306 I N 1.642 122.240 120.570 0.046 0.000 2.312 306 I HA 0.172 4.342 4.170 0.001 0.000 0.290 306 I C 0.901 177.079 176.117 0.102 0.000 1.008 306 I CA -0.446 60.845 61.300 -0.015 0.000 1.226 306 I CB 1.370 39.386 38.000 0.027 0.000 1.371 306 I HN 0.560 nan 8.210 nan 0.000 0.468 307 S N 5.186 120.910 115.700 0.040 0.000 2.614 307 S HA 0.182 4.652 4.470 0.001 0.000 0.265 307 S C 1.040 175.601 174.600 -0.066 0.000 1.303 307 S CA -0.592 57.611 58.200 0.004 0.000 1.000 307 S CB 1.512 64.689 63.200 -0.038 0.000 0.935 307 S HN 0.716 nan 8.310 nan 0.000 0.551 308 K N 0.345 120.557 120.400 -0.313 0.000 2.147 308 K HA -0.133 4.187 4.320 0.001 0.000 0.205 308 K C 1.593 178.100 176.600 -0.155 0.000 1.049 308 K CA 1.553 57.509 56.287 -0.552 0.000 0.936 308 K CB -0.205 31.845 32.500 -0.749 0.000 0.722 308 K HN 0.702 nan 8.250 nan 0.000 0.446 309 E N -0.463 119.641 120.200 -0.159 0.000 2.072 309 E HA -0.100 4.250 4.350 0.001 0.000 0.191 309 E C 1.856 178.463 176.600 0.013 0.000 0.985 309 E CA 1.528 57.854 56.400 -0.124 0.000 0.801 309 E CB -0.254 29.363 29.700 -0.139 0.000 0.750 309 E HN 0.195 nan 8.360 nan 0.000 0.452 310 T N 0.463 115.024 114.554 0.012 0.000 2.788 310 T HA -0.129 4.221 4.350 0.001 0.000 0.268 310 T C 1.901 176.678 174.700 0.128 0.000 1.044 310 T CA 1.188 63.310 62.100 0.037 0.000 1.139 310 T CB -0.317 68.508 68.868 -0.072 0.000 0.867 310 T HN 0.283 nan 8.240 nan 0.000 0.454 311 A N 0.283 123.223 122.820 0.199 0.000 1.877 311 A HA -0.094 4.227 4.320 0.001 0.000 0.216 311 A C 2.017 179.803 177.584 0.337 0.000 1.186 311 A CA 1.387 53.642 52.037 0.363 0.000 0.620 311 A CB -1.065 18.275 19.000 0.568 0.000 0.822 311 A HN 0.580 nan 8.150 nan 0.000 0.443 312 Y N 1.191 121.563 120.300 0.119 0.000 2.097 312 Y HA -0.274 4.277 4.550 0.001 0.000 0.282 312 Y C 3.271 179.292 175.900 0.202 0.000 1.152 312 Y CA 2.124 60.292 58.100 0.114 0.000 1.136 312 Y CB -0.152 38.203 38.460 -0.174 0.000 0.975 312 Y HN 0.521 nan 8.280 nan 0.000 0.498 313 S N -0.545 115.332 115.700 0.296 0.000 2.368 313 S HA -0.195 4.275 4.470 0.001 0.000 0.224 313 S C 1.831 176.562 174.600 0.218 0.000 1.029 313 S CA 1.335 59.674 58.200 0.232 0.000 0.988 313 S CB -0.399 62.899 63.200 0.164 0.000 0.838 313 S HN 0.365 nan 8.310 nan 0.000 0.462 314 E N 2.343 122.682 120.200 0.232 0.000 2.106 314 E HA -0.097 4.253 4.350 0.001 0.000 0.192 314 E C 2.195 178.905 176.600 0.184 0.000 0.984 314 E CA 1.421 57.963 56.400 0.238 0.000 0.806 314 E CB -0.509 29.398 29.700 0.344 0.000 0.750 314 E HN 0.752 nan 8.360 nan 0.000 0.458 315 S N -1.064 114.751 115.700 0.192 0.000 2.423 315 S HA -0.098 4.372 4.470 0.001 0.000 0.231 315 S C 2.050 176.711 174.600 0.101 0.000 1.014 315 S CA 1.060 59.339 58.200 0.132 0.000 0.965 315 S CB -0.372 62.912 63.200 0.141 0.000 0.785 315 S HN 0.115 nan 8.310 nan 0.000 0.495 316 V N 2.008 122.008 119.914 0.143 0.000 2.453 316 V HA -0.055 4.065 4.120 0.001 0.000 0.247 316 V C 2.605 178.742 176.094 0.071 0.000 1.048 316 V CA 1.678 64.038 62.300 0.100 0.000 1.049 316 V CB -0.583 31.333 31.823 0.155 0.000 0.672 316 V HN 0.481 nan 8.190 nan 0.000 0.457 317 K N -0.026 120.425 120.400 0.086 0.000 2.097 317 K HA -0.081 4.239 4.320 0.001 0.000 0.206 317 K C 2.070 178.690 176.600 0.034 0.000 1.049 317 K CA 1.258 57.582 56.287 0.060 0.000 0.933 317 K CB -0.247 32.295 32.500 0.071 0.000 0.717 317 K HN 0.355 nan 8.250 nan 0.000 0.442 318 L N 0.566 121.809 121.223 0.033 0.000 2.109 318 L HA -0.150 4.191 4.340 0.001 0.000 0.207 318 L C 2.349 179.218 176.870 -0.001 0.000 1.086 318 L CA 0.390 55.233 54.840 0.005 0.000 0.760 318 L CB -0.361 41.695 42.059 -0.005 0.000 0.910 318 L HN 0.152 nan 8.230 nan 0.000 0.437 319 L N -0.341 120.884 121.223 0.004 0.000 2.141 319 L HA -0.193 4.147 4.340 0.001 0.000 0.209 319 L C 2.449 179.316 176.870 -0.006 0.000 1.094 319 L CA 1.695 56.530 54.840 -0.009 0.000 0.763 319 L CB -0.549 41.497 42.059 -0.022 0.000 0.908 319 L HN 0.253 nan 8.230 nan 0.000 0.437 320 Q N -0.559 119.244 119.800 0.004 0.000 2.119 320 Q HA -0.230 4.111 4.340 0.001 0.000 0.201 320 Q C 2.218 178.219 176.000 0.001 0.000 0.972 320 Q CA 1.576 57.382 55.803 0.005 0.000 0.847 320 Q CB -0.190 28.557 28.738 0.016 0.000 0.903 320 Q HN 0.512 nan 8.270 nan 0.000 0.433 321 K N 0.961 121.361 120.400 -0.000 0.000 2.097 321 K HA -0.139 4.182 4.320 0.001 0.000 0.206 321 K C 1.936 178.531 176.600 -0.008 0.000 1.049 321 K CA 0.946 57.229 56.287 -0.006 0.000 0.933 321 K CB 0.005 32.498 32.500 -0.011 0.000 0.717 321 K HN 0.161 nan 8.250 nan 0.000 0.442 322 I N 1.020 121.584 120.570 -0.010 0.000 2.202 322 I HA -0.290 3.880 4.170 0.001 0.000 0.242 322 I C 2.090 178.200 176.117 -0.010 0.000 1.091 322 I CA 1.069 62.362 61.300 -0.011 0.000 1.368 322 I CB -0.188 37.804 38.000 -0.013 0.000 1.058 322 I HN 0.175 nan 8.210 nan 0.000 0.410 323 L N 0.121 121.338 121.223 -0.010 0.000 2.191 323 L HA -0.197 4.143 4.340 0.001 0.000 0.212 323 L C 2.566 179.432 176.870 -0.006 0.000 1.103 323 L CA 1.006 55.840 54.840 -0.009 0.000 0.769 323 L CB -0.551 41.503 42.059 -0.008 0.000 0.908 323 L HN 0.292 nan 8.230 nan 0.000 0.438 324 E N 0.696 120.893 120.200 -0.005 0.000 2.076 324 E HA -0.130 4.221 4.350 0.001 0.000 0.190 324 E C 1.253 177.850 176.600 -0.005 0.000 0.979 324 E CA 0.912 57.310 56.400 -0.004 0.000 0.807 324 E CB 0.213 29.911 29.700 -0.002 0.000 0.761 324 E HN 0.519 nan 8.360 nan 0.000 0.454 325 E N 0.879 121.074 120.200 -0.007 0.000 2.335 325 E HA 0.037 4.387 4.350 0.001 0.000 0.191 325 E C -0.599 175.996 176.600 -0.008 0.000 1.077 325 E CA -0.065 56.330 56.400 -0.008 0.000 1.010 325 E CB 0.331 30.026 29.700 -0.009 0.000 1.141 325 E HN -0.015 nan 8.360 nan 0.000 0.452 326 D N -0.033 120.363 120.400 -0.008 0.000 2.625 326 D HA 0.008 4.649 4.640 0.001 0.000 0.203 326 D C -0.329 175.967 176.300 -0.008 0.000 1.230 326 D CA -0.172 53.823 54.000 -0.008 0.000 0.784 326 D CB 1.045 41.839 40.800 -0.010 0.000 1.936 326 D HN -0.152 nan 8.370 nan 0.000 0.522 327 E N 1.059 121.255 120.200 -0.007 0.000 2.478 327 E HA 0.163 4.513 4.350 0.001 0.000 0.194 327 E C 0.468 177.063 176.600 -0.008 0.000 1.045 327 E CA 0.150 56.546 56.400 -0.007 0.000 0.868 327 E CB 0.140 29.837 29.700 -0.005 0.000 0.885 327 E HN 0.177 nan 8.360 nan 0.000 0.505 328 R N 1.603 122.097 120.500 -0.009 0.000 2.643 328 R HA 0.167 4.508 4.340 0.001 0.000 0.270 328 R C 0.232 176.524 176.300 -0.014 0.000 1.061 328 R CA 0.037 56.131 56.100 -0.011 0.000 1.107 328 R CB 0.558 30.852 30.300 -0.011 0.000 0.999 328 R HN 0.013 nan 8.270 nan 0.000 0.460 329 K N 1.778 122.170 120.400 -0.014 0.000 2.180 329 K HA 0.205 4.525 4.320 0.001 0.000 0.251 329 K C 0.170 176.754 176.600 -0.026 0.000 1.014 329 K CA -0.013 56.263 56.287 -0.019 0.000 0.913 329 K CB 0.571 33.061 32.500 -0.017 0.000 1.008 329 K HN 0.379 nan 8.250 nan 0.000 0.490 330 I N 1.388 121.936 120.570 -0.036 0.000 2.460 330 I HA 0.229 4.399 4.170 0.001 0.000 0.298 330 I C 1.242 177.318 176.117 -0.068 0.000 0.989 330 I CA -0.296 60.974 61.300 -0.049 0.000 1.173 330 I CB 1.833 39.801 38.000 -0.053 0.000 1.338 330 I HN 0.684 nan 8.210 nan 0.000 0.456 331 R N 4.267 124.726 120.500 -0.069 0.000 2.194 331 R HA 0.322 4.662 4.340 0.001 0.000 0.194 331 R C 0.181 176.411 176.300 -0.117 0.000 0.985 331 R CA 0.165 56.215 56.100 -0.083 0.000 1.104 331 R CB 0.661 30.933 30.300 -0.047 0.000 1.092 331 R HN 0.551 nan 8.270 nan 0.000 0.555 332 R N 0.129 120.574 120.500 -0.091 0.000 2.750 332 R HA 0.448 4.788 4.340 0.001 0.000 0.281 332 R C -1.532 174.723 176.300 -0.075 0.000 0.972 332 R CA -0.891 55.155 56.100 -0.090 0.000 0.912 332 R CB 2.274 32.546 30.300 -0.048 0.000 1.187 332 R HN 0.041 nan 8.270 nan 0.000 0.464 333 I N 0.065 120.596 120.570 -0.066 0.000 2.769 333 I HA 0.769 4.939 4.170 0.001 0.000 0.298 333 I C -0.737 175.382 176.117 0.002 0.000 1.128 333 I CA -0.150 61.129 61.300 -0.035 0.000 1.031 333 I CB 2.432 40.407 38.000 -0.043 0.000 1.235 333 I HN 0.753 nan 8.210 nan 0.000 0.423 334 G N 4.687 113.489 108.800 0.004 0.000 2.488 334 G HA2 0.643 4.604 3.960 0.001 0.000 0.301 334 G HA3 0.643 4.604 3.960 0.001 0.000 0.301 334 G C -1.830 173.068 174.900 -0.004 0.000 1.339 334 G CA 0.009 45.121 45.100 0.020 0.000 0.803 334 G HN 1.315 nan 8.290 nan 0.000 0.482 335 V N -2.689 117.217 119.914 -0.012 0.000 3.114 335 V HA 0.971 5.092 4.120 0.001 0.000 0.308 335 V C -0.760 175.243 176.094 -0.151 0.000 1.168 335 V CA -1.240 60.992 62.300 -0.113 0.000 1.015 335 V CB 1.997 33.708 31.823 -0.187 0.000 1.050 335 V HN 1.165 nan 8.190 nan 0.000 0.433 336 R N 1.363 121.696 120.500 -0.278 0.000 2.574 336 R HA 0.725 5.066 4.340 0.001 0.000 0.288 336 R C -2.174 173.917 176.300 -0.348 0.000 1.004 336 R CA -0.481 55.502 56.100 -0.195 0.000 0.895 336 R CB 1.910 32.147 30.300 -0.105 0.000 1.191 336 R HN 0.721 nan 8.270 nan 0.000 0.444 337 F N 2.095 122.104 119.950 0.097 0.000 2.450 337 F HA 0.609 5.137 4.527 0.001 0.000 0.332 337 F C 0.447 176.275 175.800 0.047 0.000 1.093 337 F CA -0.050 58.024 58.000 0.123 0.000 1.003 337 F CB 2.274 41.347 39.000 0.122 0.000 1.151 337 F HN 0.727 nan 8.300 nan 0.000 0.474 338 S N -0.053 115.694 115.700 0.078 0.000 2.790 338 S HA 0.540 5.011 4.470 0.001 0.000 0.292 338 S C -1.077 173.275 174.600 -0.413 0.000 1.197 338 S CA -1.383 56.549 58.200 -0.446 0.000 0.851 338 S CB 1.366 64.396 63.200 -0.284 0.000 1.217 338 S HN 0.593 nan 8.310 nan 0.000 0.526 339 K N 0.476 120.580 120.400 -0.494 0.000 3.419 339 K HA -0.135 4.186 4.320 0.001 0.000 0.272 339 K C -1.185 175.367 176.600 -0.080 0.000 0.973 339 K CA 0.313 56.470 56.287 -0.217 0.000 0.749 339 K CB -1.925 30.544 32.500 -0.052 0.000 1.403 339 K HN 0.400 nan 8.250 nan 0.000 0.456 340 F N 0.980 120.960 119.950 0.051 0.000 2.518 340 F HA 0.187 4.714 4.527 0.001 0.000 0.359 340 F C 1.684 177.505 175.800 0.036 0.000 1.118 340 F CA -0.987 57.035 58.000 0.037 0.000 1.287 340 F CB 0.210 39.222 39.000 0.020 0.000 1.132 340 F HN 0.039 nan 8.300 nan 0.000 0.587 341 I N 2.012 122.723 120.570 0.236 0.000 2.648 341 I HA 0.445 4.615 4.170 0.001 0.000 0.284 341 I C 0.376 176.565 176.117 0.121 0.000 1.153 341 I CA 0.586 61.972 61.300 0.142 0.000 1.426 341 I CB 0.062 38.129 38.000 0.112 0.000 1.381 341 I HN 0.823 nan 8.210 nan 0.000 0.571 342 E N 0.000 120.256 120.200 0.094 0.000 2.725 342 E HA 0.000 4.350 4.350 0.001 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440