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 2b3f_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 3.319 123.733 120.400 0.023 0.000 2.482 2 K HA 0.885 5.205 4.320 -0.000 0.000 0.257 2 K C -1.973 174.621 176.600 -0.010 0.000 0.969 2 K CA -1.176 55.116 56.287 0.009 0.000 0.842 2 K CB 3.040 35.537 32.500 -0.006 0.000 1.359 2 K HN 0.605 nan 8.250 nan 0.000 0.441 3 L N 0.924 122.114 121.223 -0.055 0.000 2.476 3 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 3 L C -1.238 175.519 176.870 -0.188 0.000 0.965 3 L CA -0.125 54.629 54.840 -0.143 0.000 0.845 3 L CB 1.943 43.851 42.059 -0.252 0.000 1.259 3 L HN 0.706 nan 8.230 nan 0.000 0.403 4 E N 5.681 125.787 120.200 -0.156 0.000 2.092 4 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 4 E C -1.204 175.299 176.600 -0.161 0.000 0.919 4 E CA -0.490 55.834 56.400 -0.126 0.000 0.760 4 E CB 0.831 30.505 29.700 -0.045 0.000 1.106 4 E HN 0.675 nan 8.360 nan 0.000 0.408 5 I N 5.340 125.767 120.570 -0.239 0.000 2.321 5 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 5 I C -0.460 175.652 176.117 -0.009 0.000 0.998 5 I CA -0.738 60.406 61.300 -0.260 0.000 1.227 5 I CB 0.776 38.417 38.000 -0.598 0.000 1.368 5 I HN 0.480 nan 8.210 nan 0.000 0.466 6 F N 6.963 126.914 119.950 0.002 0.000 2.420 6 F HA 0.644 5.171 4.527 -0.000 0.000 0.342 6 F C 0.255 176.083 175.800 0.047 0.000 1.113 6 F CA 0.111 58.134 58.000 0.039 0.000 1.059 6 F CB 1.130 40.171 39.000 0.068 0.000 1.128 6 F HN 0.594 nan 8.300 nan 0.000 0.475 7 S N 3.520 119.022 115.700 -0.330 0.000 2.661 7 S HA 0.314 4.784 4.470 -0.000 0.000 0.268 7 S C -1.197 173.197 174.600 -0.342 0.000 1.162 7 S CA -0.730 57.241 58.200 -0.381 0.000 0.817 7 S CB 0.490 63.410 63.200 -0.467 0.000 1.141 7 S HN 0.911 nan 8.310 nan 0.000 0.477 8 W N -0.610 120.376 121.300 -0.524 0.000 2.926 8 W HA 0.628 5.288 4.660 -0.000 0.000 0.419 8 W C -0.784 175.669 176.519 -0.110 0.000 0.993 8 W CA -1.146 56.006 57.345 -0.322 0.000 2.025 8 W CB 0.120 29.410 29.460 -0.282 0.000 1.152 8 W HN 0.469 nan 8.180 nan 0.000 0.659 9 W N 2.984 124.239 121.300 -0.074 0.000 1.809 9 W HA 0.632 5.292 4.660 -0.000 0.000 0.399 9 W C 0.167 176.699 176.519 0.020 0.000 0.636 9 W CA -1.796 55.524 57.345 -0.041 0.000 2.178 9 W CB -1.016 28.401 29.460 -0.072 0.000 1.632 9 W HN 0.043 nan 8.180 nan 0.000 0.470 10 A N 0.325 123.286 122.820 0.236 0.000 2.286 10 A HA 0.771 5.091 4.320 -0.000 0.000 0.286 10 A C 1.147 178.815 177.584 0.140 0.000 1.097 10 A CA 0.638 52.762 52.037 0.144 0.000 0.821 10 A CB 0.128 19.185 19.000 0.095 0.000 1.076 10 A HN 0.767 nan 8.150 nan 0.000 0.490 11 G N 1.322 110.178 108.800 0.093 0.000 2.611 11 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.301 11 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.301 11 G C 0.399 175.354 174.900 0.092 0.000 1.233 11 G CA 1.415 46.559 45.100 0.074 0.000 0.993 11 G HN 1.656 nan 8.290 nan 0.000 0.553 12 D N 0.692 121.146 120.400 0.089 0.000 2.378 12 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 12 D C 1.719 178.124 176.300 0.174 0.000 1.012 12 D CA 1.581 55.657 54.000 0.127 0.000 0.905 12 D CB -0.129 40.772 40.800 0.169 0.000 0.895 12 D HN 0.687 nan 8.370 nan 0.000 0.532 13 E N 0.122 120.438 120.200 0.194 0.000 2.435 13 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 13 E C 2.032 178.694 176.600 0.103 0.000 1.029 13 E CA 0.539 57.071 56.400 0.220 0.000 0.865 13 E CB 0.103 30.024 29.700 0.367 0.000 0.833 13 E HN 0.546 nan 8.360 nan 0.000 0.510 14 G N 2.306 111.177 108.800 0.119 0.000 2.511 14 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 14 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 14 G C -0.934 173.988 174.900 0.037 0.000 1.133 14 G CA 0.003 45.163 45.100 0.099 0.000 0.792 14 G HN 0.206 nan 8.290 nan 0.000 0.539 15 P HA -0.169 nan 4.420 nan 0.000 0.215 15 P C 2.328 179.614 177.300 -0.024 0.000 1.163 15 P CA 2.206 65.310 63.100 0.007 0.000 0.894 15 P CB -0.091 31.617 31.700 0.013 0.000 0.791 16 A N -0.760 122.009 122.820 -0.085 0.000 1.865 16 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 16 A C 2.198 179.730 177.584 -0.088 0.000 1.191 16 A CA 1.889 53.850 52.037 -0.128 0.000 0.623 16 A CB -1.759 17.095 19.000 -0.243 0.000 0.826 16 A HN 0.178 nan 8.150 nan 0.000 0.444 17 L N 0.061 121.228 121.223 -0.092 0.000 2.012 17 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 17 L C 2.174 179.129 176.870 0.141 0.000 1.073 17 L CA 2.627 57.532 54.840 0.108 0.000 0.748 17 L CB -0.757 41.461 42.059 0.266 0.000 0.891 17 L HN 0.544 nan 8.230 nan 0.000 0.431 18 E N -0.498 119.753 120.200 0.086 0.000 2.110 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 18 E C 2.199 178.848 176.600 0.081 0.000 0.988 18 E CA 1.208 57.656 56.400 0.081 0.000 0.804 18 E CB -0.349 29.385 29.700 0.057 0.000 0.745 18 E HN 0.673 nan 8.360 nan 0.000 0.458 19 A N 0.871 123.724 122.820 0.055 0.000 1.902 19 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 19 A C 2.162 179.794 177.584 0.079 0.000 1.181 19 A CA 1.055 53.119 52.037 0.046 0.000 0.623 19 A CB -0.597 18.408 19.000 0.008 0.000 0.818 19 A HN 0.162 nan 8.150 nan 0.000 0.443 20 L N -0.590 120.696 121.223 0.105 0.000 2.083 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 20 L C 2.462 179.518 176.870 0.309 0.000 1.083 20 L CA 1.144 56.070 54.840 0.145 0.000 0.752 20 L CB -0.390 41.743 42.059 0.124 0.000 0.899 20 L HN 0.401 nan 8.230 nan 0.000 0.433 21 I N -0.761 120.003 120.570 0.322 0.000 2.226 21 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 21 I C 2.710 178.984 176.117 0.263 0.000 1.100 21 I CA 1.173 62.654 61.300 0.303 0.000 1.374 21 I CB -0.300 37.782 38.000 0.136 0.000 1.057 21 I HN 0.207 nan 8.210 nan 0.000 0.413 22 R N 0.149 120.752 120.500 0.172 0.000 2.081 22 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 22 R C 2.274 178.651 176.300 0.129 0.000 1.131 22 R CA 1.260 57.436 56.100 0.127 0.000 0.960 22 R CB -0.479 29.867 30.300 0.078 0.000 0.856 22 R HN 0.224 nan 8.270 nan 0.000 0.436 23 L N 0.031 121.334 121.223 0.133 0.000 2.046 23 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 23 L C 2.032 178.986 176.870 0.140 0.000 1.077 23 L CA 1.680 56.579 54.840 0.097 0.000 0.747 23 L CB -0.796 41.304 42.059 0.070 0.000 0.896 23 L HN 0.113 nan 8.230 nan 0.000 0.432 24 Y N 0.430 120.821 120.300 0.152 0.000 2.165 24 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 24 Y C 2.460 178.491 175.900 0.218 0.000 1.155 24 Y CA 2.206 60.463 58.100 0.262 0.000 1.164 24 Y CB -0.068 38.650 38.460 0.429 0.000 0.978 24 Y HN 0.189 nan 8.280 nan 0.000 0.513 25 K N -0.300 120.282 120.400 0.304 0.000 2.148 25 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 25 K C 2.098 178.720 176.600 0.035 0.000 1.050 25 K CA 1.484 57.879 56.287 0.179 0.000 0.942 25 K CB -0.164 32.440 32.500 0.173 0.000 0.724 25 K HN 0.495 nan 8.250 nan 0.000 0.446 26 Q N 0.772 120.573 119.800 0.002 0.000 2.096 26 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 26 Q C 1.801 177.698 176.000 -0.173 0.000 0.982 26 Q CA 1.538 57.304 55.803 -0.062 0.000 0.850 26 Q CB 0.036 28.742 28.738 -0.053 0.000 0.901 26 Q HN 0.239 nan 8.270 nan 0.000 0.422 27 K N -0.571 119.638 120.400 -0.317 0.000 2.155 27 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 27 K C -0.105 175.987 176.600 -0.846 0.000 1.052 27 K CA 0.771 56.652 56.287 -0.677 0.000 0.948 27 K CB 0.344 32.239 32.500 -1.010 0.000 0.728 27 K HN 0.149 nan 8.250 nan 0.000 0.448 28 Y N -0.191 119.975 120.300 -0.223 0.000 2.584 28 Y HA 0.237 4.787 4.550 -0.000 0.000 0.358 28 Y C -2.216 173.630 175.900 -0.090 0.000 1.028 28 Y CA -2.605 55.372 58.100 -0.206 0.000 1.148 28 Y CB 1.001 39.216 38.460 -0.409 0.000 1.126 28 Y HN -0.005 nan 8.280 nan 0.000 0.658 29 P HA -0.073 nan 4.420 nan 0.000 0.225 29 P C 1.641 178.981 177.300 0.066 0.000 1.148 29 P CA 1.277 64.403 63.100 0.044 0.000 0.779 29 P CB 0.402 32.109 31.700 0.012 0.000 0.780 30 G N -0.609 108.237 108.800 0.077 0.000 2.744 30 G HA2 0.012 3.971 3.960 -0.000 0.000 0.211 30 G HA3 0.012 3.971 3.960 -0.000 0.000 0.211 30 G C 0.311 175.261 174.900 0.083 0.000 1.143 30 G CA 0.051 45.193 45.100 0.069 0.000 0.788 30 G HN 0.180 nan 8.290 nan 0.000 0.534 31 V N 1.002 120.991 119.914 0.124 0.000 2.406 31 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 31 V C 0.154 176.324 176.094 0.126 0.000 1.043 31 V CA -0.983 61.405 62.300 0.148 0.000 0.915 31 V CB 1.615 33.603 31.823 0.275 0.000 0.988 31 V HN 0.341 nan 8.190 nan 0.000 0.466 32 E N 4.316 124.562 120.200 0.076 0.000 2.166 32 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 32 E C -1.035 175.579 176.600 0.023 0.000 1.095 32 E CA -0.376 56.052 56.400 0.046 0.000 0.888 32 E CB 1.081 30.796 29.700 0.025 0.000 1.041 32 E HN 0.532 nan 8.360 nan 0.000 0.414 33 V N 6.889 126.811 119.914 0.013 0.000 2.364 33 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 33 V C 0.052 176.101 176.094 -0.075 0.000 1.036 33 V CA -0.570 61.691 62.300 -0.065 0.000 0.880 33 V CB 0.796 32.569 31.823 -0.084 0.000 0.991 33 V HN 0.580 nan 8.190 nan 0.000 0.460 34 I N 4.870 125.381 120.570 -0.098 0.000 2.301 34 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 34 I C 0.555 176.607 176.117 -0.108 0.000 1.046 34 I CA 0.144 61.398 61.300 -0.076 0.000 1.282 34 I CB 0.661 38.628 38.000 -0.054 0.000 1.409 34 I HN 0.483 nan 8.210 nan 0.000 0.484 35 N N 6.208 124.858 118.700 -0.085 0.000 2.719 35 N HA 0.325 5.065 4.740 -0.000 0.000 0.243 35 N C -0.426 175.039 175.510 -0.075 0.000 1.104 35 N CA -0.311 52.687 53.050 -0.087 0.000 0.981 35 N CB 0.710 39.168 38.487 -0.048 0.000 1.290 35 N HN 0.630 nan 8.380 nan 0.000 0.513 36 A N 2.978 125.741 122.820 -0.094 0.000 2.798 36 A HA 0.329 4.649 4.320 -0.000 0.000 0.316 36 A C 0.517 177.934 177.584 -0.277 0.000 1.506 36 A CA -0.595 51.371 52.037 -0.119 0.000 1.162 36 A CB -0.786 18.200 19.000 -0.024 0.000 1.138 36 A HN 0.610 nan 8.150 nan 0.000 0.532 37 T N -1.107 113.321 114.554 -0.209 0.000 2.928 37 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 37 T C -0.335 174.212 174.700 -0.256 0.000 1.008 37 T CA -0.680 61.274 62.100 -0.243 0.000 1.057 37 T CB 1.583 70.406 68.868 -0.075 0.000 1.018 37 T HN 0.315 nan 8.240 nan 0.000 0.493 38 V N 2.753 122.507 119.914 -0.267 0.000 2.380 38 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 38 V C 0.451 176.523 176.094 -0.036 0.000 1.015 38 V CA -0.859 61.351 62.300 -0.150 0.000 0.834 38 V CB 1.358 33.082 31.823 -0.165 0.000 1.009 38 V HN 1.149 nan 8.190 nan 0.000 0.428 39 T N 3.643 118.194 114.554 -0.004 0.000 2.916 39 T HA 0.529 4.879 4.350 -0.000 0.000 0.303 39 T C 0.487 175.202 174.700 0.025 0.000 1.025 39 T CA 0.615 62.739 62.100 0.040 0.000 1.142 39 T CB 0.800 69.689 68.868 0.035 0.000 0.947 39 T HN 1.268 nan 8.240 nan 0.000 0.544 40 G N 1.551 110.381 108.800 0.049 0.000 2.026 40 G HA2 0.438 4.398 3.960 -0.000 0.000 0.208 40 G HA3 0.438 4.398 3.960 -0.000 0.000 0.208 40 G C -0.104 174.750 174.900 -0.075 0.000 1.640 40 G CA -0.601 44.495 45.100 -0.006 0.000 0.946 40 G HN 0.893 nan 8.290 nan 0.000 0.709 41 G N 0.384 109.245 108.800 0.102 0.000 2.484 41 G HA2 0.564 4.524 3.960 -0.000 0.000 0.235 41 G HA3 0.564 4.524 3.960 -0.000 0.000 0.235 41 G C 1.374 175.771 174.900 -0.839 0.000 1.282 41 G CA 1.484 46.619 45.100 0.058 0.000 0.857 41 G HN 2.467 nan 8.290 nan 0.000 0.571 42 A N 0.364 122.565 122.820 -1.032 0.000 2.829 42 A HA 0.138 4.457 4.320 -0.000 0.000 0.267 42 A C 2.341 179.069 177.584 -1.427 0.000 1.370 42 A CA 1.913 53.254 52.037 -1.160 0.000 0.900 42 A CB -1.445 16.515 19.000 -1.732 0.000 1.044 42 A HN 3.034 nan 8.150 nan 0.000 0.691 43 G N -3.391 104.078 108.800 -2.219 0.000 2.155 43 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.257 43 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.257 43 G C 1.659 175.944 174.900 -1.026 0.000 0.983 43 G CA 1.533 45.183 45.100 -2.417 0.000 0.676 43 G HN 2.024 nan 8.290 nan 0.000 0.528 44 V N 0.678 120.167 119.914 -0.708 0.000 2.295 44 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 44 V C 2.537 178.483 176.094 -0.247 0.000 1.049 44 V CA 2.935 65.011 62.300 -0.373 0.000 1.024 44 V CB -0.329 31.353 31.823 -0.235 0.000 0.648 44 V HN 0.528 nan 8.190 nan 0.000 0.447 45 N N 0.869 119.441 118.700 -0.214 0.000 2.120 45 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 45 N C 1.862 177.332 175.510 -0.068 0.000 1.024 45 N CA 1.724 54.710 53.050 -0.107 0.000 0.852 45 N CB -0.723 37.722 38.487 -0.069 0.000 1.003 45 N HN 0.595 nan 8.380 nan 0.000 0.424 46 A N 1.556 124.314 122.820 -0.103 0.000 1.933 46 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 46 A C 2.265 179.946 177.584 0.162 0.000 1.175 46 A CA 1.083 53.175 52.037 0.091 0.000 0.628 46 A CB -0.436 18.656 19.000 0.153 0.000 0.814 46 A HN 0.208 nan 8.150 nan 0.000 0.444 47 R N -0.610 119.875 120.500 -0.025 0.000 2.096 47 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 47 R C 2.487 178.784 176.300 -0.006 0.000 1.139 47 R CA 1.520 57.605 56.100 -0.025 0.000 0.952 47 R CB -0.478 29.761 30.300 -0.102 0.000 0.854 47 R HN 0.531 nan 8.270 nan 0.000 0.436 48 A N 0.277 123.087 122.820 -0.016 0.000 1.898 48 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 48 A C 2.338 179.928 177.584 0.010 0.000 1.181 48 A CA 1.281 53.313 52.037 -0.008 0.000 0.620 48 A CB -0.421 18.568 19.000 -0.018 0.000 0.819 48 A HN 0.137 nan 8.150 nan 0.000 0.442 49 V N -0.241 119.703 119.914 0.050 0.000 2.295 49 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 49 V C 2.491 178.576 176.094 -0.014 0.000 1.049 49 V CA 1.925 64.274 62.300 0.081 0.000 1.024 49 V CB -0.778 31.167 31.823 0.203 0.000 0.648 49 V HN 0.592 nan 8.190 nan 0.000 0.447 50 L N 0.488 121.648 121.223 -0.105 0.000 2.042 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 50 L C 2.431 179.109 176.870 -0.320 0.000 1.076 50 L CA 2.256 56.776 54.840 -0.533 0.000 0.749 50 L CB -0.780 40.847 42.059 -0.721 0.000 0.893 50 L HN 0.276 nan 8.230 nan 0.000 0.432 51 K N -1.434 118.930 120.400 -0.059 0.000 2.063 51 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 51 K C 1.869 178.477 176.600 0.014 0.000 1.048 51 K CA 1.978 58.339 56.287 0.124 0.000 0.928 51 K CB -0.223 32.350 32.500 0.122 0.000 0.713 51 K HN 0.416 nan 8.250 nan 0.000 0.442 52 T N 0.766 115.300 114.554 -0.032 0.000 2.746 52 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 52 T C 1.834 176.484 174.700 -0.083 0.000 1.039 52 T CA 1.286 63.363 62.100 -0.038 0.000 1.142 52 T CB -0.150 68.702 68.868 -0.025 0.000 0.866 52 T HN 0.310 nan 8.240 nan 0.000 0.444 53 R N 0.284 120.696 120.500 -0.146 0.000 2.073 53 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 53 R C 2.634 178.786 176.300 -0.247 0.000 1.134 53 R CA 1.211 57.196 56.100 -0.192 0.000 0.952 53 R CB -0.281 29.857 30.300 -0.269 0.000 0.850 53 R HN 0.326 nan 8.270 nan 0.000 0.433 54 M N 0.557 119.929 119.600 -0.379 0.000 2.086 54 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 54 M C 2.335 178.475 176.300 -0.266 0.000 1.067 54 M CA 1.567 56.558 55.300 -0.516 0.000 1.116 54 M CB -0.698 31.195 32.600 -1.179 0.000 1.348 54 M HN 0.170 nan 8.290 nan 0.000 0.407 55 L N -0.876 120.282 121.223 -0.109 0.000 2.275 55 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 55 L C 2.262 179.111 176.870 -0.036 0.000 1.119 55 L CA 0.830 55.665 54.840 -0.008 0.000 0.790 55 L CB -1.014 41.079 42.059 0.056 0.000 0.919 55 L HN 0.371 nan 8.230 nan 0.000 0.443 56 G N -0.910 107.852 108.800 -0.063 0.000 2.920 56 G HA2 0.228 4.188 3.960 -0.000 0.000 0.208 56 G HA3 0.228 4.188 3.960 -0.000 0.000 0.208 56 G C 1.200 176.065 174.900 -0.059 0.000 1.159 56 G CA 0.375 45.444 45.100 -0.052 0.000 0.784 56 G HN 0.469 nan 8.290 nan 0.000 0.535 57 G N 0.319 109.071 108.800 -0.079 0.000 2.198 57 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G C 0.025 174.875 174.900 -0.083 0.000 1.042 57 G CA 0.396 45.450 45.100 -0.076 0.000 0.791 57 G HN 0.562 nan 8.290 nan 0.000 0.502 58 D N 0.251 120.582 120.400 -0.114 0.000 2.739 58 D HA 0.353 4.993 4.640 -0.000 0.000 0.335 58 D C -1.750 174.460 176.300 -0.149 0.000 1.216 58 D CA -1.569 52.368 54.000 -0.104 0.000 0.808 58 D CB 1.109 41.859 40.800 -0.082 0.000 1.121 58 D HN 0.269 nan 8.370 nan 0.000 0.499 59 P HA 0.205 nan 4.420 nan 0.000 0.272 59 P C -2.497 174.734 177.300 -0.116 0.000 1.223 59 P CA -1.043 61.941 63.100 -0.193 0.000 0.784 59 P CB 0.441 32.056 31.700 -0.141 0.000 0.923 60 P HA 0.113 nan 4.420 nan 0.000 0.279 60 P C 0.268 177.582 177.300 0.022 0.000 1.282 60 P CA -0.068 63.026 63.100 -0.011 0.000 0.788 60 P CB 0.781 32.515 31.700 0.057 0.000 1.139 61 D N -1.631 118.773 120.400 0.008 0.000 2.224 61 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 61 D C 0.769 177.088 176.300 0.032 0.000 0.965 61 D CA 1.628 55.627 54.000 -0.002 0.000 0.852 61 D CB 0.153 40.921 40.800 -0.054 0.000 0.947 61 D HN 0.351 nan 8.370 nan 0.000 0.494 62 T N -1.122 113.470 114.554 0.063 0.000 2.830 62 T HA 0.466 4.816 4.350 -0.000 0.000 0.322 62 T C -2.001 172.880 174.700 0.302 0.000 1.501 62 T CA -0.906 61.270 62.100 0.127 0.000 1.036 62 T CB 0.899 69.849 68.868 0.136 0.000 1.379 62 T HN -0.017 nan 8.240 nan 0.000 0.493 63 F N 1.091 121.207 119.950 0.276 0.000 2.591 63 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 63 F C -0.370 175.409 175.800 -0.035 0.000 1.098 63 F CA -1.228 56.900 58.000 0.213 0.000 0.937 63 F CB 1.578 40.602 39.000 0.040 0.000 1.250 63 F HN 0.609 nan 8.300 nan 0.000 0.447 64 Q N 2.631 122.343 119.800 -0.146 0.000 2.300 64 Q HA 0.474 4.814 4.340 -0.000 0.000 0.280 64 Q C -1.560 174.247 176.000 -0.320 0.000 1.033 64 Q CA -0.058 55.219 55.803 -0.876 0.000 0.903 64 Q CB 1.178 29.151 28.738 -1.276 0.000 1.195 64 Q HN 0.883 nan 8.270 nan 0.000 0.386 65 V N 4.537 124.211 119.914 -0.399 0.000 2.969 65 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 65 V C -1.622 174.407 176.094 -0.108 0.000 1.192 65 V CA -0.678 61.580 62.300 -0.071 0.000 0.962 65 V CB 2.210 34.131 31.823 0.164 0.000 1.045 65 V HN 1.027 nan 8.190 nan 0.000 0.428 66 H N 4.010 123.146 119.070 0.110 0.000 2.722 66 H HA 0.619 5.175 4.556 -0.000 0.000 0.328 66 H C 0.745 176.113 175.328 0.067 0.000 1.067 66 H CA 0.402 56.507 56.048 0.095 0.000 1.447 66 H CB 1.394 31.243 29.762 0.145 0.000 1.469 66 H HN 1.002 nan 8.280 nan 0.000 0.544 67 A N 3.294 126.231 122.820 0.195 0.000 2.511 67 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 67 A C 1.133 178.788 177.584 0.118 0.000 1.069 67 A CA 0.734 52.846 52.037 0.125 0.000 0.763 67 A CB -0.490 18.567 19.000 0.094 0.000 1.001 67 A HN 1.043 nan 8.150 nan 0.000 0.498 68 G N 0.906 109.758 108.800 0.087 0.000 2.337 68 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.197 68 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.197 68 G C 0.545 175.449 174.900 0.006 0.000 1.238 68 G CA -0.024 45.106 45.100 0.051 0.000 1.119 68 G HN 0.612 nan 8.290 nan 0.000 0.514 69 M N 0.799 120.379 119.600 -0.034 0.000 2.296 69 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 69 M C 2.104 178.356 176.300 -0.080 0.000 1.064 69 M CA 2.133 57.383 55.300 -0.082 0.000 1.109 69 M CB -1.309 31.234 32.600 -0.096 0.000 1.396 69 M HN 0.776 nan 8.290 nan 0.000 0.430 70 E N 0.710 120.895 120.200 -0.024 0.000 2.051 70 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 70 E C 2.066 178.661 176.600 -0.009 0.000 0.991 70 E CA 1.284 57.685 56.400 0.001 0.000 0.799 70 E CB -0.106 29.660 29.700 0.110 0.000 0.748 70 E HN 0.351 nan 8.360 nan 0.000 0.449 71 L N 0.885 122.132 121.223 0.041 0.000 1.994 71 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 71 L C 2.238 179.068 176.870 -0.067 0.000 1.071 71 L CA 1.582 56.458 54.840 0.059 0.000 0.745 71 L CB -0.459 41.657 42.059 0.095 0.000 0.892 71 L HN 0.234 nan 8.230 nan 0.000 0.431 72 I N 0.225 120.703 120.570 -0.153 0.000 2.202 72 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 72 I C 2.485 178.353 176.117 -0.415 0.000 1.091 72 I CA 1.527 62.608 61.300 -0.364 0.000 1.368 72 I CB -2.281 35.438 38.000 -0.469 0.000 1.058 72 I HN 0.437 nan 8.210 nan 0.000 0.410 73 G N -0.829 107.781 108.800 -0.317 0.000 2.848 73 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 73 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 73 G C 1.415 176.127 174.900 -0.313 0.000 1.152 73 G CA 0.912 45.838 45.100 -0.290 0.000 0.789 73 G HN 0.359 nan 8.290 nan 0.000 0.531 74 T N -1.053 113.275 114.554 -0.376 0.000 3.499 74 T HA 0.056 4.405 4.350 -0.000 0.000 0.227 74 T C 1.693 176.002 174.700 -0.652 0.000 0.946 74 T CA 0.087 61.800 62.100 -0.645 0.000 1.368 74 T CB -0.081 68.298 68.868 -0.815 0.000 1.227 74 T HN 0.406 nan 8.240 nan 0.000 0.398 75 W N 1.051 122.309 121.300 -0.071 0.000 2.737 75 W HA 0.230 4.890 4.660 -0.000 0.000 0.262 75 W C 2.106 178.545 176.519 -0.133 0.000 1.282 75 W CA -0.262 57.055 57.345 -0.047 0.000 1.386 75 W CB -0.140 29.377 29.460 0.095 0.000 1.099 75 W HN 0.039 nan 8.180 nan 0.000 0.621 76 V N 0.545 120.396 119.914 -0.107 0.000 2.346 76 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 76 V C 2.244 178.128 176.094 -0.350 0.000 1.037 76 V CA 1.842 63.894 62.300 -0.414 0.000 1.029 76 V CB -1.127 30.253 31.823 -0.739 0.000 0.663 76 V HN 0.148 nan 8.190 nan 0.000 0.454 77 V N -0.483 119.256 119.914 -0.292 0.000 2.720 77 V HA -0.079 4.040 4.120 -0.000 0.000 0.256 77 V C 2.172 178.211 176.094 -0.091 0.000 1.082 77 V CA 1.854 64.054 62.300 -0.167 0.000 1.101 77 V CB -1.273 30.445 31.823 -0.174 0.000 0.693 77 V HN 0.385 nan 8.190 nan 0.000 0.479 78 A N -0.050 122.724 122.820 -0.076 0.000 2.238 78 A HA 0.150 4.470 4.320 -0.000 0.000 0.208 78 A C 1.075 178.688 177.584 0.049 0.000 1.177 78 A CA 0.492 52.536 52.037 0.011 0.000 0.804 78 A CB -0.789 18.259 19.000 0.079 0.000 0.823 78 A HN 0.711 nan 8.150 nan 0.000 0.482 79 N N -0.704 117.993 118.700 -0.006 0.000 2.735 79 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 79 N C 0.368 175.919 175.510 0.068 0.000 1.083 79 N CA 0.826 53.881 53.050 0.008 0.000 0.703 79 N CB -0.591 37.916 38.487 0.034 0.000 1.005 79 N HN 0.512 nan 8.380 nan 0.000 0.550 80 R N -0.855 119.710 120.500 0.108 0.000 2.362 80 R HA 0.256 4.596 4.340 -0.000 0.000 0.227 80 R C 0.511 176.892 176.300 0.135 0.000 0.905 80 R CA 0.298 56.474 56.100 0.128 0.000 1.067 80 R CB 0.345 30.753 30.300 0.180 0.000 1.078 80 R HN 0.212 nan 8.270 nan 0.000 0.516 81 M N 0.631 120.328 119.600 0.163 0.000 2.508 81 M HA 0.341 4.821 4.480 -0.000 0.000 0.327 81 M C -0.011 176.519 176.300 0.383 0.000 1.160 81 M CA -0.803 54.650 55.300 0.254 0.000 0.980 81 M CB 1.790 34.572 32.600 0.302 0.000 1.693 81 M HN -0.146 nan 8.290 nan 0.000 0.452 82 E N 1.174 121.575 120.200 0.335 0.000 2.313 82 E HA 0.099 4.449 4.350 -0.000 0.000 0.276 82 E C -0.814 175.966 176.600 0.301 0.000 1.031 82 E CA -0.431 56.152 56.400 0.305 0.000 0.857 82 E CB 1.031 30.837 29.700 0.176 0.000 1.040 82 E HN 0.392 nan 8.360 nan 0.000 0.408 83 D N 2.829 123.291 120.400 0.104 0.000 2.417 83 D HA -0.013 4.627 4.640 -0.000 0.000 0.250 83 D C 0.278 176.473 176.300 -0.175 0.000 1.166 83 D CA 0.195 53.947 54.000 -0.414 0.000 0.881 83 D CB 0.699 41.237 40.800 -0.436 0.000 1.164 83 D HN 0.376 nan 8.370 nan 0.000 0.467 84 L N 2.843 123.956 121.223 -0.183 0.000 2.628 84 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 84 L C 2.096 179.037 176.870 0.117 0.000 1.137 84 L CA -0.232 54.657 54.840 0.081 0.000 0.909 84 L CB -0.071 42.175 42.059 0.311 0.000 1.137 84 L HN 0.289 nan 8.230 nan 0.000 0.470 85 S N 1.218 116.849 115.700 -0.115 0.000 2.374 85 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 85 S C 2.266 176.899 174.600 0.055 0.000 1.037 85 S CA 1.786 59.935 58.200 -0.085 0.000 1.024 85 S CB -0.102 63.000 63.200 -0.162 0.000 0.861 85 S HN 0.589 nan 8.310 nan 0.000 0.456 86 A N 0.875 123.712 122.820 0.028 0.000 1.930 86 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 86 A C 2.095 179.692 177.584 0.022 0.000 1.175 86 A CA 1.157 53.208 52.037 0.023 0.000 0.627 86 A CB -0.605 18.397 19.000 0.003 0.000 0.815 86 A HN 0.413 nan 8.150 nan 0.000 0.443 87 L N -1.455 119.800 121.223 0.054 0.000 2.046 87 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 87 L C 2.154 178.922 176.870 -0.170 0.000 1.077 87 L CA 1.909 56.722 54.840 -0.045 0.000 0.747 87 L CB -0.711 41.373 42.059 0.041 0.000 0.896 87 L HN 0.343 nan 8.230 nan 0.000 0.432 88 F N -0.197 119.714 119.950 -0.066 0.000 2.126 88 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 88 F C 2.751 178.506 175.800 -0.074 0.000 1.096 88 F CA 1.833 59.860 58.000 0.045 0.000 1.255 88 F CB -0.592 38.538 39.000 0.218 0.000 0.997 88 F HN 0.107 nan 8.300 nan 0.000 0.479 89 R N 0.897 121.470 120.500 0.122 0.000 2.080 89 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 89 R C 2.238 178.490 176.300 -0.079 0.000 1.137 89 R CA 2.111 58.227 56.100 0.027 0.000 0.943 89 R CB -1.071 29.242 30.300 0.021 0.000 0.846 89 R HN 0.455 nan 8.270 nan 0.000 0.431 90 Q N -0.113 119.608 119.800 -0.132 0.000 2.112 90 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 90 Q C 0.967 176.793 176.000 -0.290 0.000 0.987 90 Q CA 1.996 57.690 55.803 -0.183 0.000 0.858 90 Q CB -0.053 28.576 28.738 -0.182 0.000 0.905 90 Q HN 0.378 nan 8.270 nan 0.000 0.420 91 E N -0.833 119.043 120.200 -0.540 0.000 2.489 91 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 91 E C 0.698 176.969 176.600 -0.547 0.000 1.057 91 E CA 0.688 56.615 56.400 -0.788 0.000 0.866 91 E CB 0.572 29.157 29.700 -1.859 0.000 0.916 91 E HN 0.602 nan 8.360 nan 0.000 0.500 92 G N 1.343 109.971 108.800 -0.285 0.000 2.246 92 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.273 92 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.273 92 G C 0.300 175.260 174.900 0.100 0.000 1.055 92 G CA 0.319 45.380 45.100 -0.066 0.000 0.851 92 G HN 0.228 nan 8.290 nan 0.000 0.500 93 W N -1.000 120.311 121.300 0.019 0.000 3.077 93 W HA 0.401 5.061 4.660 -0.000 0.000 0.266 93 W C 1.947 178.640 176.519 0.290 0.000 1.300 93 W CA 0.138 57.511 57.345 0.046 0.000 1.586 93 W CB -0.619 28.770 29.460 -0.118 0.000 1.103 93 W HN 0.347 nan 8.180 nan 0.000 0.652 94 L N 0.881 122.406 121.223 0.504 0.000 2.191 94 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 94 L C 1.830 178.867 176.870 0.278 0.000 1.103 94 L CA 1.932 57.024 54.840 0.420 0.000 0.769 94 L CB -0.452 41.769 42.059 0.269 0.000 0.908 94 L HN -0.120 nan 8.230 nan 0.000 0.438 95 Q N -1.724 118.192 119.800 0.193 0.000 2.198 95 Q HA 0.316 4.656 4.340 -0.000 0.000 0.209 95 Q C 1.442 177.475 176.000 0.055 0.000 0.848 95 Q CA 0.632 56.504 55.803 0.115 0.000 0.974 95 Q CB 0.614 29.395 28.738 0.071 0.000 1.115 95 Q HN 0.485 nan 8.270 nan 0.000 0.494 96 A N -0.244 122.584 122.820 0.013 0.000 2.220 96 A HA 0.295 4.615 4.320 -0.000 0.000 0.211 96 A C 0.133 177.435 177.584 -0.471 0.000 1.176 96 A CA 0.273 52.156 52.037 -0.256 0.000 0.834 96 A CB 0.355 19.124 19.000 -0.384 0.000 0.868 96 A HN 0.117 nan 8.150 nan 0.000 0.488 97 F N -0.632 119.379 119.950 0.101 0.000 2.577 97 F HA 0.528 5.055 4.527 -0.000 0.000 0.318 97 F C -2.526 173.337 175.800 0.105 0.000 1.065 97 F CA -3.040 55.019 58.000 0.098 0.000 0.929 97 F CB 1.203 40.273 39.000 0.116 0.000 1.237 97 F HN -0.203 nan 8.300 nan 0.000 0.468 98 P HA 0.046 nan 4.420 nan 0.000 0.266 98 P C 0.605 178.000 177.300 0.159 0.000 1.195 98 P CA -0.159 63.044 63.100 0.170 0.000 0.768 98 P CB 0.837 32.625 31.700 0.147 0.000 0.838 99 K N 2.296 122.750 120.400 0.090 0.000 2.103 99 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 99 K C 2.070 178.716 176.600 0.076 0.000 1.048 99 K CA 1.878 58.215 56.287 0.082 0.000 0.930 99 K CB -0.829 31.699 32.500 0.046 0.000 0.716 99 K HN 0.675 nan 8.250 nan 0.000 0.444 100 G N 1.277 110.111 108.800 0.056 0.000 2.432 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 100 G C 1.357 176.325 174.900 0.113 0.000 1.135 100 G CA 0.526 45.665 45.100 0.065 0.000 0.767 100 G HN 0.269 nan 8.290 nan 0.000 0.550 101 L N 0.618 121.934 121.223 0.154 0.000 2.131 101 L HA 0.161 4.501 4.340 -0.000 0.000 0.206 101 L C 2.512 179.438 176.870 0.093 0.000 1.087 101 L CA 0.935 55.869 54.840 0.156 0.000 0.767 101 L CB -0.290 41.893 42.059 0.207 0.000 0.917 101 L HN 0.048 nan 8.230 nan 0.000 0.441 102 I N 0.099 120.733 120.570 0.107 0.000 2.208 102 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 102 I C 2.116 178.259 176.117 0.043 0.000 1.097 102 I CA 1.335 62.676 61.300 0.067 0.000 1.363 102 I CB -1.411 36.651 38.000 0.103 0.000 1.051 102 I HN 0.316 nan 8.210 nan 0.000 0.413 103 D N 0.517 120.957 120.400 0.066 0.000 2.123 103 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 103 D C 2.201 178.556 176.300 0.090 0.000 0.992 103 D CA 0.884 54.926 54.000 0.071 0.000 0.833 103 D CB -0.286 40.555 40.800 0.070 0.000 0.954 103 D HN 0.159 nan 8.370 nan 0.000 0.455 104 L N 1.067 122.345 121.223 0.091 0.000 2.131 104 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 104 L C 2.052 178.985 176.870 0.105 0.000 1.092 104 L CA 1.180 56.079 54.840 0.097 0.000 0.759 104 L CB -0.397 41.723 42.059 0.101 0.000 0.903 104 L HN 0.143 nan 8.230 nan 0.000 0.435 105 I N -4.615 116.007 120.570 0.087 0.000 3.793 105 I HA 0.187 4.357 4.170 -0.000 0.000 0.315 105 I C 0.357 176.574 176.117 0.167 0.000 1.275 105 I CA -0.157 61.206 61.300 0.105 0.000 1.214 105 I CB -0.191 37.826 38.000 0.029 0.000 1.018 105 I HN -0.046 nan 8.210 nan 0.000 0.439 106 S N 0.586 116.386 115.700 0.166 0.000 2.509 106 S HA 0.617 5.087 4.470 -0.000 0.000 0.297 106 S C -1.246 173.603 174.600 0.415 0.000 1.118 106 S CA -0.316 58.003 58.200 0.197 0.000 1.074 106 S CB 1.574 64.808 63.200 0.058 0.000 1.038 106 S HN 0.373 nan 8.310 nan 0.000 0.498 107 Y N 1.660 122.196 120.300 0.395 0.000 2.480 107 Y HA 0.268 4.818 4.550 -0.000 0.000 0.329 107 Y C -0.513 175.611 175.900 0.373 0.000 1.127 107 Y CA -0.921 57.375 58.100 0.327 0.000 1.037 107 Y CB 0.782 39.372 38.460 0.215 0.000 1.320 107 Y HN 0.644 nan 8.280 nan 0.000 0.446 108 K N 4.208 124.409 120.400 -0.331 0.000 3.071 108 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 108 K C 0.919 177.529 176.600 0.016 0.000 0.977 108 K CA 1.419 57.562 56.287 -0.241 0.000 0.721 108 K CB -1.718 30.599 32.500 -0.304 0.000 1.293 108 K HN 1.645 nan 8.250 nan 0.000 0.475 109 G N -1.853 106.963 108.800 0.027 0.000 2.284 109 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.247 109 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.247 109 G C 0.510 175.380 174.900 -0.050 0.000 1.012 109 G CA 0.583 45.684 45.100 0.002 0.000 0.618 109 G HN 0.867 nan 8.290 nan 0.000 0.521 110 G N -0.484 108.307 108.800 -0.015 0.000 2.502 110 G HA2 0.645 4.605 3.960 -0.000 0.000 0.305 110 G HA3 0.645 4.605 3.960 -0.000 0.000 0.305 110 G C -0.381 174.057 174.900 -0.769 0.000 1.190 110 G CA -0.667 44.118 45.100 -0.525 0.000 0.933 110 G HN 0.685 nan 8.290 nan 0.000 0.503 111 I N -0.397 119.530 120.570 -1.072 0.000 2.436 111 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 111 I C -0.560 175.097 176.117 -0.767 0.000 1.010 111 I CA -0.484 60.338 61.300 -0.797 0.000 1.098 111 I CB 2.214 39.721 38.000 -0.821 0.000 1.266 111 I HN 0.720 nan 8.210 nan 0.000 0.434 112 W N 3.886 125.173 121.300 -0.021 0.000 2.998 112 W HA 0.198 4.858 4.660 -0.000 0.000 0.336 112 W C 0.830 177.389 176.519 0.066 0.000 1.112 112 W CA -0.167 57.207 57.345 0.048 0.000 1.682 112 W CB 0.645 30.144 29.460 0.064 0.000 1.065 112 W HN 0.534 nan 8.180 nan 0.000 0.570 113 S N -1.112 114.723 115.700 0.225 0.000 2.643 113 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 113 S C -1.292 173.443 174.600 0.225 0.000 1.166 113 S CA -0.939 57.376 58.200 0.191 0.000 0.815 113 S CB 1.904 65.166 63.200 0.104 0.000 1.139 113 S HN -0.246 nan 8.310 nan 0.000 0.472 114 V N 2.713 122.716 119.914 0.147 0.000 2.350 114 V HA 0.545 4.665 4.120 -0.000 0.000 0.285 114 V C -2.454 173.560 176.094 -0.132 0.000 1.014 114 V CA -1.837 60.449 62.300 -0.022 0.000 0.831 114 V CB 1.241 33.004 31.823 -0.100 0.000 1.000 114 V HN 0.809 nan 8.190 nan 0.000 0.433 115 P HA 0.158 nan 4.420 nan 0.000 0.281 115 P C 0.401 177.602 177.300 -0.165 0.000 1.252 115 P CA 0.187 63.147 63.100 -0.233 0.000 0.778 115 P CB 2.232 33.741 31.700 -0.318 0.000 0.895 116 V N 2.318 122.224 119.914 -0.014 0.000 3.471 116 V HA 0.078 4.197 4.120 -0.000 0.000 0.258 116 V C 0.320 176.420 176.094 0.011 0.000 1.192 116 V CA 1.193 63.514 62.300 0.034 0.000 1.116 116 V CB -0.531 31.394 31.823 0.171 0.000 0.792 116 V HN 0.799 nan 8.190 nan 0.000 0.459 117 N N -0.770 117.921 118.700 -0.014 0.000 3.179 117 N HA 0.330 5.070 4.740 -0.000 0.000 0.250 117 N C -1.634 173.798 175.510 -0.131 0.000 1.507 117 N CA -0.660 52.340 53.050 -0.082 0.000 0.883 117 N CB 1.089 39.499 38.487 -0.127 0.000 1.435 117 N HN -0.142 nan 8.380 nan 0.000 0.532 118 I N 0.708 121.132 120.570 -0.242 0.000 2.499 118 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 118 I C -0.621 175.408 176.117 -0.147 0.000 1.048 118 I CA -0.252 60.876 61.300 -0.287 0.000 1.062 118 I CB 1.187 38.718 38.000 -0.783 0.000 1.238 118 I HN 0.577 nan 8.210 nan 0.000 0.426 119 H N 4.826 123.949 119.070 0.087 0.000 2.567 119 H HA 0.492 5.048 4.556 -0.000 0.000 0.345 119 H C -0.462 174.961 175.328 0.158 0.000 1.169 119 H CA -0.577 55.572 56.048 0.168 0.000 1.227 119 H CB 2.616 32.575 29.762 0.328 0.000 1.607 119 H HN 0.432 nan 8.280 nan 0.000 0.534 120 R N 0.617 121.209 120.500 0.154 0.000 2.445 120 R HA 0.201 4.541 4.340 -0.000 0.000 0.308 120 R C 0.700 176.905 176.300 -0.159 0.000 0.961 120 R CA -0.222 55.757 56.100 -0.203 0.000 0.862 120 R CB 1.218 31.110 30.300 -0.680 0.000 1.144 120 R HN 0.592 nan 8.270 nan 0.000 0.447 121 S N 2.635 118.272 115.700 -0.106 0.000 2.371 121 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 121 S C 0.661 175.243 174.600 -0.031 0.000 1.036 121 S CA 0.643 58.821 58.200 -0.037 0.000 0.965 121 S CB 0.028 63.189 63.200 -0.065 0.000 0.845 121 S HN 0.792 nan 8.310 nan 0.000 0.475 122 N N 2.316 120.927 118.700 -0.149 0.000 3.245 122 N HA 0.166 4.906 4.740 -0.000 0.000 0.296 122 N C -0.963 174.440 175.510 -0.179 0.000 1.254 122 N CA -0.091 52.875 53.050 -0.140 0.000 1.190 122 N CB 0.322 38.702 38.487 -0.178 0.000 1.460 122 N HN 0.150 nan 8.380 nan 0.000 0.538 123 V N 1.197 121.002 119.914 -0.182 0.000 2.604 123 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 123 V C -0.028 175.789 176.094 -0.462 0.000 1.043 123 V CA -0.883 61.175 62.300 -0.402 0.000 0.888 123 V CB 2.076 33.508 31.823 -0.652 0.000 0.995 123 V HN 0.521 nan 8.190 nan 0.000 0.429 124 M N 4.555 123.892 119.600 -0.439 0.000 2.205 124 M HA 0.534 5.014 4.480 -0.000 0.000 0.344 124 M C -1.853 174.320 176.300 -0.211 0.000 1.085 124 M CA -0.208 54.980 55.300 -0.188 0.000 1.001 124 M CB 1.193 33.773 32.600 -0.033 0.000 1.626 124 M HN 0.703 nan 8.290 nan 0.000 0.442 125 W N 5.426 126.937 121.300 0.351 0.000 2.570 125 W HA 0.643 5.303 4.660 -0.000 0.000 0.337 125 W C -1.008 175.794 176.519 0.472 0.000 1.067 125 W CA -0.201 57.331 57.345 0.311 0.000 1.229 125 W CB 0.857 30.410 29.460 0.155 0.000 1.355 125 W HN 0.629 nan 8.180 nan 0.000 0.555 126 Y N -0.650 119.975 120.300 0.542 0.000 2.750 126 Y HA 0.711 5.260 4.550 -0.000 0.000 0.335 126 Y C -1.945 174.154 175.900 0.331 0.000 1.252 126 Y CA -1.876 56.455 58.100 0.386 0.000 1.064 126 Y CB 0.506 39.202 38.460 0.394 0.000 1.321 126 Y HN 0.153 nan 8.280 nan 0.000 0.451 127 L N 3.156 124.608 121.223 0.382 0.000 2.294 127 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 127 L C -1.907 175.118 176.870 0.258 0.000 1.015 127 L CA -2.430 52.546 54.840 0.227 0.000 0.831 127 L CB 1.286 43.429 42.059 0.140 0.000 1.217 127 L HN 0.515 nan 8.230 nan 0.000 0.420 128 P HA -0.201 nan 4.420 nan 0.000 0.216 128 P C 1.300 178.647 177.300 0.079 0.000 1.150 128 P CA 1.626 64.852 63.100 0.209 0.000 0.843 128 P CB 0.387 32.147 31.700 0.101 0.000 0.787 129 A N -0.485 122.343 122.820 0.013 0.000 1.930 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 129 A C 2.108 179.596 177.584 -0.159 0.000 1.175 129 A CA 1.423 53.425 52.037 -0.059 0.000 0.627 129 A CB -0.806 18.156 19.000 -0.063 0.000 0.815 129 A HN 0.023 nan 8.150 nan 0.000 0.443 130 K N 0.138 120.411 120.400 -0.212 0.000 2.026 130 K HA -0.013 4.306 4.320 -0.000 0.000 0.208 130 K C 1.905 178.217 176.600 -0.481 0.000 1.048 130 K CA 1.097 57.048 56.287 -0.560 0.000 0.929 130 K CB -0.778 31.382 32.500 -0.567 0.000 0.713 130 K HN 0.541 nan 8.250 nan 0.000 0.439 131 L N 0.990 122.186 121.223 -0.045 0.000 2.083 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 131 L C 2.699 179.612 176.870 0.072 0.000 1.083 131 L CA 1.249 56.177 54.840 0.146 0.000 0.752 131 L CB -0.463 41.687 42.059 0.153 0.000 0.899 131 L HN 0.247 nan 8.230 nan 0.000 0.433 132 K N 0.490 120.889 120.400 -0.002 0.000 2.057 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 132 K C 2.061 178.634 176.600 -0.045 0.000 1.049 132 K CA 1.477 57.757 56.287 -0.012 0.000 0.931 132 K CB -0.291 32.194 32.500 -0.024 0.000 0.714 132 K HN 0.319 nan 8.250 nan 0.000 0.440 133 G N 0.417 109.124 108.800 -0.156 0.000 2.442 133 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 133 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 133 G C 0.932 175.774 174.900 -0.098 0.000 1.141 133 G CA 0.524 45.499 45.100 -0.209 0.000 0.763 133 G HN 0.380 nan 8.290 nan 0.000 0.554 134 W N 0.328 121.621 121.300 -0.012 0.000 3.139 134 W HA 0.331 4.991 4.660 -0.000 0.000 0.260 134 W C 1.662 178.173 176.519 -0.014 0.000 1.312 134 W CA 0.132 57.466 57.345 -0.019 0.000 1.606 134 W CB -0.568 28.871 29.460 -0.036 0.000 1.118 134 W HN 0.395 nan 8.180 nan 0.000 0.675 135 G N 1.309 110.214 108.800 0.174 0.000 2.225 135 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.264 135 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.264 135 G C -0.234 174.726 174.900 0.099 0.000 1.060 135 G CA 0.327 45.490 45.100 0.105 0.000 0.833 135 G HN 0.317 nan 8.290 nan 0.000 0.498 136 V N -3.447 116.542 119.914 0.125 0.000 3.001 136 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 136 V C -0.016 176.121 176.094 0.072 0.000 1.099 136 V CA -1.564 60.794 62.300 0.097 0.000 0.989 136 V CB 1.898 33.796 31.823 0.125 0.000 1.040 136 V HN 0.267 nan 8.190 nan 0.000 0.434 137 N N 1.650 120.371 118.700 0.034 0.000 2.472 137 N HA 0.660 5.399 4.740 -0.000 0.000 0.289 137 N C -2.922 172.557 175.510 -0.052 0.000 1.156 137 N CA -1.573 51.467 53.050 -0.017 0.000 0.940 137 N CB 1.272 39.738 38.487 -0.035 0.000 1.200 137 N HN 0.591 nan 8.380 nan 0.000 0.511 138 P HA 0.136 nan 4.420 nan 0.000 0.271 138 P C -2.526 174.625 177.300 -0.248 0.000 1.226 138 P CA -0.871 62.041 63.100 -0.313 0.000 0.765 138 P CB -0.108 31.251 31.700 -0.569 0.000 0.835 139 P HA 0.234 nan 4.420 nan 0.000 0.276 139 P C 0.244 177.378 177.300 -0.276 0.000 1.230 139 P CA -0.127 62.821 63.100 -0.253 0.000 0.776 139 P CB 1.273 32.822 31.700 -0.251 0.000 0.888 140 R N 0.479 120.850 120.500 -0.216 0.000 2.308 140 R HA 0.143 4.483 4.340 -0.000 0.000 0.202 140 R C 0.802 176.946 176.300 -0.260 0.000 0.898 140 R CA 0.456 56.425 56.100 -0.219 0.000 1.046 140 R CB 0.273 30.488 30.300 -0.142 0.000 1.026 140 R HN 0.623 nan 8.270 nan 0.000 0.512 141 T N -4.833 109.569 114.554 -0.253 0.000 2.883 141 T HA 0.200 4.550 4.350 -0.000 0.000 0.296 141 T C 0.199 174.755 174.700 -0.239 0.000 1.117 141 T CA -0.935 61.018 62.100 -0.245 0.000 1.006 141 T CB 1.123 69.939 68.868 -0.088 0.000 1.191 141 T HN 0.165 nan 8.240 nan 0.000 0.508 142 W N 0.479 121.756 121.300 -0.038 0.000 2.388 142 W HA 0.020 4.680 4.660 -0.000 0.000 0.294 142 W C 1.808 178.373 176.519 0.077 0.000 1.212 142 W CA 0.731 58.069 57.345 -0.011 0.000 1.271 142 W CB -0.134 29.283 29.460 -0.071 0.000 1.126 142 W HN 0.738 nan 8.180 nan 0.000 0.535 143 D N 0.362 120.902 120.400 0.233 0.000 2.104 143 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 143 D C 1.784 178.159 176.300 0.125 0.000 0.994 143 D CA 1.500 55.596 54.000 0.160 0.000 0.830 143 D CB -0.458 40.400 40.800 0.097 0.000 0.959 143 D HN 0.191 nan 8.370 nan 0.000 0.452 144 K N -0.293 120.150 120.400 0.072 0.000 2.148 144 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 144 K C 2.079 178.700 176.600 0.036 0.000 1.050 144 K CA 0.433 56.735 56.287 0.025 0.000 0.942 144 K CB -0.235 32.248 32.500 -0.029 0.000 0.724 144 K HN 0.125 nan 8.250 nan 0.000 0.446 145 F N 1.837 121.738 119.950 -0.082 0.000 2.102 145 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 145 F C 1.735 177.563 175.800 0.047 0.000 1.105 145 F CA 1.311 59.258 58.000 -0.088 0.000 1.239 145 F CB -0.117 38.841 39.000 -0.070 0.000 0.991 145 F HN -0.127 nan 8.300 nan 0.000 0.474 146 L N 0.089 121.489 121.223 0.295 0.000 2.046 146 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 146 L C 2.854 179.735 176.870 0.018 0.000 1.077 146 L CA 1.210 56.152 54.840 0.170 0.000 0.747 146 L CB -1.276 40.917 42.059 0.224 0.000 0.896 146 L HN 0.273 nan 8.230 nan 0.000 0.432 147 A N -0.490 122.344 122.820 0.025 0.000 1.877 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 147 A C 2.372 179.931 177.584 -0.041 0.000 1.186 147 A CA 2.351 54.386 52.037 -0.003 0.000 0.620 147 A CB -0.954 18.051 19.000 0.008 0.000 0.822 147 A HN 0.374 nan 8.150 nan 0.000 0.443 148 T N -0.904 113.609 114.554 -0.068 0.000 2.788 148 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 148 T C 1.872 176.506 174.700 -0.110 0.000 1.044 148 T CA 1.540 63.597 62.100 -0.072 0.000 1.139 148 T CB -0.615 68.222 68.868 -0.052 0.000 0.867 148 T HN 0.570 nan 8.240 nan 0.000 0.454 149 C N 1.061 120.241 119.300 -0.199 0.000 2.440 149 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 149 C C 2.876 177.786 174.990 -0.133 0.000 1.295 149 C CA 0.593 59.488 59.018 -0.205 0.000 1.738 149 C CB -0.938 26.627 27.740 -0.291 0.000 1.987 149 C HN 0.511 nan 8.230 nan 0.000 0.492 150 Q N 1.117 120.864 119.800 -0.089 0.000 2.084 150 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 150 Q C 2.076 178.033 176.000 -0.072 0.000 0.978 150 Q CA 2.506 58.272 55.803 -0.061 0.000 0.844 150 Q CB -0.812 27.907 28.738 -0.031 0.000 0.898 150 Q HN 0.607 nan 8.270 nan 0.000 0.426 151 T N 0.872 115.382 114.554 -0.072 0.000 2.720 151 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 151 T C 1.714 176.340 174.700 -0.123 0.000 1.037 151 T CA 1.427 63.484 62.100 -0.072 0.000 1.144 151 T CB -0.270 68.569 68.868 -0.049 0.000 0.864 151 T HN 0.239 nan 8.240 nan 0.000 0.444 152 L N 0.292 121.402 121.223 -0.188 0.000 2.141 152 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 152 L C 2.619 179.317 176.870 -0.288 0.000 1.094 152 L CA 1.267 55.903 54.840 -0.339 0.000 0.763 152 L CB -0.413 41.369 42.059 -0.462 0.000 0.908 152 L HN 0.208 nan 8.230 nan 0.000 0.437 153 K N -0.193 120.096 120.400 -0.186 0.000 2.097 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 153 K C 2.101 178.640 176.600 -0.103 0.000 1.050 153 K CA 1.206 57.413 56.287 -0.134 0.000 0.938 153 K CB -0.084 32.362 32.500 -0.088 0.000 0.718 153 K HN 0.380 nan 8.250 nan 0.000 0.442 154 Q N 0.543 120.290 119.800 -0.090 0.000 2.291 154 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 154 Q C 1.039 177.007 176.000 -0.055 0.000 0.970 154 Q CA 0.988 56.757 55.803 -0.057 0.000 0.876 154 Q CB 0.194 28.907 28.738 -0.042 0.000 0.935 154 Q HN 0.168 nan 8.270 nan 0.000 0.455 155 K N -0.745 119.599 120.400 -0.093 0.000 2.417 155 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 155 K C 0.679 177.242 176.600 -0.062 0.000 1.023 155 K CA 0.587 56.834 56.287 -0.066 0.000 1.122 155 K CB 0.842 33.288 32.500 -0.090 0.000 0.850 155 K HN 0.315 nan 8.250 nan 0.000 0.521 156 G N 1.643 110.397 108.800 -0.078 0.000 2.175 156 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 156 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 156 G C -0.183 174.669 174.900 -0.080 0.000 0.982 156 G CA -0.359 44.711 45.100 -0.050 0.000 0.641 156 G HN 0.245 nan 8.290 nan 0.000 0.527 157 L N 2.274 123.386 121.223 -0.185 0.000 2.356 157 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 157 L C 1.707 178.478 176.870 -0.164 0.000 1.132 157 L CA 0.407 55.111 54.840 -0.226 0.000 0.923 157 L CB 0.189 41.939 42.059 -0.514 0.000 1.278 157 L HN 0.447 nan 8.230 nan 0.000 0.436 158 E N 3.008 123.155 120.200 -0.088 0.000 2.268 158 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 158 E C 0.437 177.008 176.600 -0.048 0.000 0.995 158 E CA 0.817 57.182 56.400 -0.059 0.000 0.836 158 E CB 0.139 29.821 29.700 -0.030 0.000 0.763 158 E HN 0.556 nan 8.360 nan 0.000 0.491 159 A N 1.671 124.463 122.820 -0.047 0.000 3.030 159 A HA 0.355 4.675 4.320 -0.000 0.000 0.335 159 A C -2.192 175.377 177.584 -0.024 0.000 1.089 159 A CA -1.372 50.657 52.037 -0.014 0.000 0.807 159 A CB 0.853 19.861 19.000 0.014 0.000 1.099 159 A HN -0.032 nan 8.150 nan 0.000 0.474 160 P HA -0.069 nan 4.420 nan 0.000 0.220 160 P C 0.377 177.718 177.300 0.069 0.000 1.148 160 P CA 0.648 63.682 63.100 -0.110 0.000 0.803 160 P CB 0.147 31.750 31.700 -0.163 0.000 0.782 161 L N -0.098 121.239 121.223 0.190 0.000 2.264 161 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 161 L C -0.150 176.856 176.870 0.228 0.000 1.044 161 L CA -1.246 53.799 54.840 0.341 0.000 0.807 161 L CB 0.269 42.610 42.059 0.469 0.000 1.192 161 L HN -0.157 nan 8.230 nan 0.000 0.425 162 A N 5.396 128.358 122.820 0.237 0.000 2.401 162 A HA 0.601 4.921 4.320 -0.000 0.000 0.259 162 A C -0.870 176.821 177.584 0.179 0.000 1.103 162 A CA -0.247 51.898 52.037 0.180 0.000 0.789 162 A CB 0.393 19.500 19.000 0.178 0.000 1.035 162 A HN 0.737 nan 8.150 nan 0.000 0.491 163 L N 1.847 123.145 121.223 0.125 0.000 2.466 163 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 163 L C 0.335 177.236 176.870 0.051 0.000 0.973 163 L CA 0.414 55.314 54.840 0.099 0.000 0.826 163 L CB 2.003 44.126 42.059 0.106 0.000 1.372 163 L HN 0.891 nan 8.230 nan 0.000 0.409 164 G N 1.197 109.999 108.800 0.003 0.000 3.135 164 G HA2 0.449 4.409 3.960 -0.000 0.000 0.159 164 G HA3 0.449 4.409 3.960 -0.000 0.000 0.159 164 G C -0.791 174.073 174.900 -0.061 0.000 1.244 164 G CA -0.145 44.933 45.100 -0.036 0.000 0.965 164 G HN 0.782 nan 8.290 nan 0.000 0.599 165 E N 0.020 120.159 120.200 -0.101 0.000 2.455 165 E HA -0.040 4.310 4.350 -0.000 0.000 0.259 165 E C 1.060 177.612 176.600 -0.080 0.000 1.245 165 E CA -0.053 56.311 56.400 -0.060 0.000 1.013 165 E CB 0.544 30.243 29.700 -0.002 0.000 0.978 165 E HN 0.463 nan 8.360 nan 0.000 0.479 166 N N 1.305 120.026 118.700 0.034 0.000 2.049 166 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 166 N C 1.681 177.283 175.510 0.153 0.000 1.030 166 N CA 2.453 55.562 53.050 0.099 0.000 0.870 166 N CB -0.361 38.194 38.487 0.113 0.000 1.045 166 N HN 0.874 nan 8.380 nan 0.000 0.434 167 W N 1.454 122.836 121.300 0.137 0.000 2.392 167 W HA -0.089 4.571 4.660 -0.000 0.000 0.279 167 W C 1.801 178.474 176.519 0.256 0.000 1.225 167 W CA 1.577 59.017 57.345 0.158 0.000 1.233 167 W CB -1.293 28.226 29.460 0.098 0.000 1.122 167 W HN 0.108 nan 8.180 nan 0.000 0.561 168 T N -0.568 113.641 114.554 -0.574 0.000 2.951 168 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 168 T C 1.723 176.469 174.700 0.076 0.000 1.073 168 T CA 1.550 63.363 62.100 -0.479 0.000 1.134 168 T CB -0.440 68.041 68.868 -0.645 0.000 0.884 168 T HN 0.320 nan 8.240 nan 0.000 0.479 169 Q N 0.812 120.700 119.800 0.147 0.000 2.083 169 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 169 Q C 2.709 178.964 176.000 0.425 0.000 0.969 169 Q CA 1.463 57.476 55.803 0.350 0.000 0.838 169 Q CB -0.242 28.699 28.738 0.339 0.000 0.900 169 Q HN 0.657 nan 8.270 nan 0.000 0.436 170 Q N -0.283 119.733 119.800 0.361 0.000 2.096 170 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 170 Q C 1.891 178.169 176.000 0.465 0.000 0.982 170 Q CA 1.633 57.686 55.803 0.416 0.000 0.850 170 Q CB -0.238 28.773 28.738 0.454 0.000 0.901 170 Q HN 0.507 nan 8.270 nan 0.000 0.422 171 H N 0.435 119.738 119.070 0.389 0.000 2.321 171 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 171 H C 1.981 177.492 175.328 0.305 0.000 1.087 171 H CA 1.526 57.815 56.048 0.402 0.000 1.319 171 H CB -0.020 30.031 29.762 0.483 0.000 1.379 171 H HN 0.188 nan 8.280 nan 0.000 0.501 172 L N -0.405 121.106 121.223 0.480 0.000 2.042 172 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 172 L C 2.193 179.218 176.870 0.258 0.000 1.076 172 L CA 2.060 57.133 54.840 0.389 0.000 0.749 172 L CB -0.980 41.340 42.059 0.436 0.000 0.893 172 L HN 0.507 nan 8.230 nan 0.000 0.432 173 W N 1.319 122.611 121.300 -0.013 0.000 2.338 173 W HA -0.274 4.386 4.660 -0.000 0.000 0.304 173 W C 2.510 178.881 176.519 -0.246 0.000 1.212 173 W CA 2.544 59.610 57.345 -0.466 0.000 1.264 173 W CB -0.151 28.817 29.460 -0.819 0.000 1.142 173 W HN 0.544 nan 8.180 nan 0.000 0.512 174 E N -0.999 119.258 120.200 0.095 0.000 2.150 174 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 174 E C 2.058 178.379 176.600 -0.464 0.000 0.985 174 E CA 1.598 57.902 56.400 -0.161 0.000 0.814 174 E CB -0.816 28.913 29.700 0.049 0.000 0.752 174 E HN 0.109 nan 8.360 nan 0.000 0.466 175 S N 0.621 116.169 115.700 -0.253 0.000 2.368 175 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 175 S C 2.080 176.606 174.600 -0.123 0.000 1.030 175 S CA 1.228 59.333 58.200 -0.159 0.000 0.999 175 S CB -0.160 63.072 63.200 0.054 0.000 0.844 175 S HN 0.192 nan 8.310 nan 0.000 0.459 176 V N 1.928 121.691 119.914 -0.251 0.000 2.295 176 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 176 V C 2.625 178.421 176.094 -0.497 0.000 1.049 176 V CA 1.724 63.763 62.300 -0.435 0.000 1.024 176 V CB -1.218 30.189 31.823 -0.694 0.000 0.648 176 V HN 0.534 nan 8.190 nan 0.000 0.447 177 A N -0.081 122.254 122.820 -0.808 0.000 1.902 177 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 177 A C 2.174 179.549 177.584 -0.348 0.000 1.181 177 A CA 2.145 53.746 52.037 -0.727 0.000 0.623 177 A CB -0.600 17.754 19.000 -1.078 0.000 0.818 177 A HN 0.464 nan 8.150 nan 0.000 0.443 178 L N -0.245 120.707 121.223 -0.451 0.000 2.046 178 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 178 L C 2.623 179.395 176.870 -0.164 0.000 1.077 178 L CA 2.234 56.851 54.840 -0.371 0.000 0.747 178 L CB -0.825 40.884 42.059 -0.583 0.000 0.896 178 L HN 0.333 nan 8.230 nan 0.000 0.432 179 A N -1.128 121.631 122.820 -0.101 0.000 1.877 179 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 179 A C 2.259 179.846 177.584 0.005 0.000 1.186 179 A CA 2.059 54.104 52.037 0.012 0.000 0.620 179 A CB -1.094 18.047 19.000 0.234 0.000 0.822 179 A HN 0.308 nan 8.150 nan 0.000 0.443 180 V N -0.321 119.567 119.914 -0.043 0.000 2.379 180 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 180 V C 2.440 178.514 176.094 -0.034 0.000 1.044 180 V CA 1.826 64.100 62.300 -0.044 0.000 1.036 180 V CB -0.512 31.247 31.823 -0.108 0.000 0.664 180 V HN 0.539 nan 8.190 nan 0.000 0.453 181 L N -0.721 120.479 121.223 -0.040 0.000 2.249 181 L HA 0.403 4.743 4.340 -0.000 0.000 0.207 181 L C 1.237 178.116 176.870 0.015 0.000 1.090 181 L CA 0.758 55.594 54.840 -0.007 0.000 0.802 181 L CB -0.478 41.595 42.059 0.023 0.000 0.947 181 L HN 0.541 nan 8.230 nan 0.000 0.453 182 G N 0.156 108.964 108.800 0.013 0.000 2.814 182 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.677 182 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.677 182 G C -2.138 172.809 174.900 0.078 0.000 1.429 182 G CA -0.324 44.790 45.100 0.023 0.000 0.868 182 G HN 0.022 nan 8.290 nan 0.000 0.553 183 P HA -0.038 nan 4.420 nan 0.000 0.217 183 P C 1.053 178.462 177.300 0.182 0.000 1.150 183 P CA 1.766 64.954 63.100 0.146 0.000 0.832 183 P CB 0.082 31.839 31.700 0.094 0.000 0.787 184 D N 0.003 120.462 120.400 0.099 0.000 2.117 184 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 184 D C 1.656 177.982 176.300 0.044 0.000 0.982 184 D CA 1.119 55.159 54.000 0.067 0.000 0.828 184 D CB -0.674 40.144 40.800 0.030 0.000 0.967 184 D HN 0.108 nan 8.370 nan 0.000 0.464 185 D N -0.259 120.162 120.400 0.036 0.000 2.224 185 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 185 D C 1.807 178.085 176.300 -0.037 0.000 0.965 185 D CA 0.179 54.164 54.000 -0.026 0.000 0.852 185 D CB -0.228 40.552 40.800 -0.034 0.000 0.947 185 D HN 0.361 nan 8.370 nan 0.000 0.494 186 W N 1.951 123.194 121.300 -0.094 0.000 2.333 186 W HA -0.234 4.426 4.660 0.000 0.000 0.316 186 W C 1.374 177.889 176.519 -0.008 0.000 1.215 186 W CA 1.036 58.350 57.345 -0.051 0.000 1.278 186 W CB -0.289 29.194 29.460 0.039 0.000 1.154 186 W HN -0.061 nan 8.180 nan 0.000 0.486 187 N N 0.965 119.694 118.700 0.049 0.000 2.149 187 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 187 N C 1.135 176.540 175.510 -0.176 0.000 1.019 187 N CA 1.649 54.700 53.050 0.001 0.000 0.857 187 N CB -1.069 37.479 38.487 0.101 0.000 0.997 187 N HN 0.233 nan 8.380 nan 0.000 0.426 188 N N 0.773 119.339 118.700 -0.223 0.000 2.453 188 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 188 N C 1.725 176.939 175.510 -0.493 0.000 1.041 188 N CA 0.193 53.079 53.050 -0.273 0.000 0.900 188 N CB -0.158 38.212 38.487 -0.196 0.000 0.961 188 N HN 0.324 nan 8.380 nan 0.000 0.443 189 L N -1.223 119.487 121.223 -0.854 0.000 2.046 189 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 189 L C 1.626 177.776 176.870 -1.199 0.000 1.077 189 L CA 1.262 55.281 54.840 -1.368 0.000 0.747 189 L CB -0.338 40.409 42.059 -2.188 0.000 0.896 189 L HN 0.255 nan 8.230 nan 0.000 0.432 190 W N -0.137 120.905 121.300 -0.429 0.000 2.942 190 W HA -0.013 4.647 4.660 -0.000 0.000 0.263 190 W C 1.896 178.284 176.519 -0.219 0.000 1.296 190 W CA 0.022 57.158 57.345 -0.348 0.000 1.504 190 W CB -0.238 28.995 29.460 -0.378 0.000 1.096 190 W HN 0.302 nan 8.180 nan 0.000 0.639 191 N N -0.095 118.559 118.700 -0.077 0.000 2.236 191 N HA 0.206 4.946 4.740 -0.000 0.000 0.196 191 N C 1.397 176.854 175.510 -0.088 0.000 1.114 191 N CA 0.652 53.672 53.050 -0.050 0.000 0.859 191 N CB 0.078 38.545 38.487 -0.034 0.000 0.982 191 N HN 0.055 nan 8.380 nan 0.000 0.493 192 G N 0.404 109.107 108.800 -0.162 0.000 2.179 192 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 192 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 192 G C 0.893 175.709 174.900 -0.141 0.000 0.977 192 G CA 0.562 45.577 45.100 -0.142 0.000 0.641 192 G HN 0.447 nan 8.290 nan 0.000 0.533 193 K N -1.143 119.163 120.400 -0.156 0.000 2.228 193 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 193 K C 0.758 177.267 176.600 -0.151 0.000 1.051 193 K CA 0.700 56.912 56.287 -0.126 0.000 0.960 193 K CB 0.229 32.667 32.500 -0.103 0.000 0.743 193 K HN 0.369 nan 8.250 nan 0.000 0.458 194 L N 1.589 122.670 121.223 -0.237 0.000 2.325 194 L HA 0.252 4.592 4.340 -0.000 0.000 0.281 194 L C -0.970 175.700 176.870 -0.333 0.000 1.004 194 L CA -0.634 54.053 54.840 -0.255 0.000 0.823 194 L CB 1.165 43.047 42.059 -0.295 0.000 1.236 194 L HN -0.238 nan 8.230 nan 0.000 0.415 195 K N 3.999 124.277 120.400 -0.203 0.000 2.237 195 K HA 0.150 4.470 4.320 -0.000 0.000 0.270 195 K C 0.783 177.288 176.600 -0.158 0.000 1.015 195 K CA 0.025 56.230 56.287 -0.136 0.000 0.949 195 K CB 0.471 32.965 32.500 -0.011 0.000 0.976 195 K HN 0.557 nan 8.250 nan 0.000 0.472 196 F N 0.558 120.502 119.950 -0.010 0.000 2.365 196 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 196 F C 2.211 178.089 175.800 0.130 0.000 1.090 196 F CA 1.355 59.410 58.000 0.091 0.000 1.408 196 F CB -0.372 38.727 39.000 0.166 0.000 1.060 196 F HN 0.561 nan 8.300 nan 0.000 0.534 197 T N -3.464 111.229 114.554 0.231 0.000 3.148 197 T HA -0.060 4.290 4.350 -0.000 0.000 0.253 197 T C 0.665 175.426 174.700 0.101 0.000 1.134 197 T CA -0.170 62.024 62.100 0.156 0.000 1.051 197 T CB -0.403 68.532 68.868 0.112 0.000 0.959 197 T HN 0.093 nan 8.240 nan 0.000 0.525 198 D N 2.721 123.159 120.400 0.063 0.000 2.455 198 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 198 D C -1.501 174.835 176.300 0.059 0.000 1.138 198 D CA -1.615 52.404 54.000 0.032 0.000 0.877 198 D CB 1.609 42.398 40.800 -0.018 0.000 1.187 198 D HN -0.000 nan 8.370 nan 0.000 0.451 199 P HA -0.179 nan 4.420 nan 0.000 0.217 199 P C 1.021 178.359 177.300 0.063 0.000 1.151 199 P CA 1.558 64.697 63.100 0.065 0.000 0.849 199 P CB 0.235 31.963 31.700 0.047 0.000 0.787 200 K N -0.754 119.667 120.400 0.035 0.000 2.097 200 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 200 K C 2.098 178.715 176.600 0.028 0.000 1.049 200 K CA 1.617 57.916 56.287 0.019 0.000 0.933 200 K CB -0.546 31.949 32.500 -0.009 0.000 0.717 200 K HN 0.095 nan 8.250 nan 0.000 0.442 201 A N 0.810 123.658 122.820 0.046 0.000 1.975 201 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 201 A C 2.290 180.025 177.584 0.252 0.000 1.170 201 A CA 0.656 52.750 52.037 0.095 0.000 0.656 201 A CB -0.274 18.763 19.000 0.061 0.000 0.821 201 A HN 0.041 nan 8.150 nan 0.000 0.449 202 V N 0.264 120.334 119.914 0.260 0.000 2.407 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 202 V C 2.575 178.850 176.094 0.302 0.000 1.055 202 V CA 2.219 64.728 62.300 0.349 0.000 1.049 202 V CB -0.819 31.139 31.823 0.225 0.000 0.662 202 V HN 0.653 nan 8.190 nan 0.000 0.455 203 R N 0.176 120.777 120.500 0.168 0.000 2.152 203 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 203 R C 2.289 178.622 176.300 0.055 0.000 1.117 203 R CA 1.384 57.551 56.100 0.110 0.000 0.981 203 R CB -0.383 29.953 30.300 0.061 0.000 0.870 203 R HN 0.512 nan 8.270 nan 0.000 0.451 204 A N 0.190 122.999 122.820 -0.019 0.000 1.908 204 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 204 A C 1.710 179.172 177.584 -0.202 0.000 1.181 204 A CA 1.458 53.345 52.037 -0.251 0.000 0.627 204 A CB -0.938 17.771 19.000 -0.484 0.000 0.818 204 A HN 0.587 nan 8.150 nan 0.000 0.445 205 W N -0.039 121.320 121.300 0.099 0.000 2.436 205 W HA -0.004 4.656 4.660 -0.000 0.000 0.284 205 W C 2.300 178.872 176.519 0.089 0.000 1.225 205 W CA 0.946 58.310 57.345 0.031 0.000 1.271 205 W CB -0.115 29.312 29.460 -0.056 0.000 1.114 205 W HN 0.427 nan 8.180 nan 0.000 0.559 206 E N 0.136 120.526 120.200 0.317 0.000 2.051 206 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 206 E C 2.100 178.801 176.600 0.167 0.000 0.991 206 E CA 1.764 58.315 56.400 0.252 0.000 0.799 206 E CB -0.569 29.240 29.700 0.181 0.000 0.748 206 E HN 0.081 nan 8.360 nan 0.000 0.449 207 V N 1.126 121.079 119.914 0.065 0.000 2.307 207 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 207 V C 2.051 178.095 176.094 -0.083 0.000 1.045 207 V CA 1.668 63.941 62.300 -0.045 0.000 1.024 207 V CB -0.530 31.195 31.823 -0.163 0.000 0.651 207 V HN 0.228 nan 8.190 nan 0.000 0.449 208 F N 2.205 122.021 119.950 -0.223 0.000 2.126 208 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 208 F C 2.174 178.021 175.800 0.078 0.000 1.096 208 F CA 1.654 59.541 58.000 -0.188 0.000 1.255 208 F CB -0.910 37.988 39.000 -0.170 0.000 0.997 208 F HN 0.142 nan 8.300 nan 0.000 0.479 209 G N 0.174 109.130 108.800 0.261 0.000 2.440 209 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 209 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 209 G C 1.846 176.794 174.900 0.080 0.000 1.154 209 G CA 0.835 46.132 45.100 0.329 0.000 0.767 209 G HN 0.354 nan 8.290 nan 0.000 0.552 210 R N -0.304 120.235 120.500 0.065 0.000 2.096 210 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 210 R C 2.639 178.960 176.300 0.036 0.000 1.127 210 R CA 1.063 57.194 56.100 0.051 0.000 0.968 210 R CB -0.462 29.880 30.300 0.069 0.000 0.861 210 R HN 0.315 nan 8.270 nan 0.000 0.440 211 V N 1.491 121.370 119.914 -0.058 0.000 2.358 211 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 211 V C 2.272 178.342 176.094 -0.039 0.000 1.047 211 V CA 1.490 63.767 62.300 -0.039 0.000 1.035 211 V CB -0.390 31.200 31.823 -0.388 0.000 0.658 211 V HN 0.298 nan 8.190 nan 0.000 0.452 212 L N -0.116 120.982 121.223 -0.209 0.000 2.191 212 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 212 L C 1.994 178.844 176.870 -0.033 0.000 1.103 212 L CA 1.257 55.995 54.840 -0.170 0.000 0.769 212 L CB -0.586 41.330 42.059 -0.238 0.000 0.908 212 L HN 0.353 nan 8.230 nan 0.000 0.438 213 D N -1.132 119.266 120.400 -0.004 0.000 2.378 213 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 213 D C 1.691 178.016 176.300 0.042 0.000 1.012 213 D CA 0.637 54.648 54.000 0.019 0.000 0.905 213 D CB -0.029 40.783 40.800 0.021 0.000 0.895 213 D HN 0.373 nan 8.370 nan 0.000 0.532 214 C N 0.425 119.776 119.300 0.085 0.000 2.791 214 C HA 0.539 4.999 4.460 -0.000 0.000 0.270 214 C C 1.304 176.357 174.990 0.105 0.000 1.257 214 C CA -0.787 58.292 59.018 0.103 0.000 1.699 214 C CB -0.984 26.872 27.740 0.194 0.000 1.904 214 C HN 0.220 nan 8.230 nan 0.000 0.603 215 A N 2.445 125.320 122.820 0.090 0.000 2.264 215 A HA 0.517 4.837 4.320 -0.000 0.000 0.304 215 A C 0.165 177.783 177.584 0.056 0.000 1.100 215 A CA -0.412 51.679 52.037 0.090 0.000 0.839 215 A CB 0.303 19.351 19.000 0.079 0.000 1.121 215 A HN 0.608 nan 8.150 nan 0.000 0.496 216 N N 1.136 119.871 118.700 0.059 0.000 2.492 216 N HA 0.018 4.758 4.740 -0.000 0.000 0.262 216 N C -0.095 175.434 175.510 0.031 0.000 1.202 216 N CA -0.316 52.758 53.050 0.040 0.000 0.926 216 N CB 0.917 39.430 38.487 0.044 0.000 1.078 216 N HN 0.477 nan 8.380 nan 0.000 0.454 217 K N 0.794 121.206 120.400 0.021 0.000 2.365 217 K HA -0.094 4.226 4.320 -0.000 0.000 0.199 217 K C 0.538 177.147 176.600 0.015 0.000 1.045 217 K CA 0.794 57.090 56.287 0.014 0.000 0.962 217 K CB -0.244 32.261 32.500 0.007 0.000 0.759 217 K HN 0.749 nan 8.250 nan 0.000 0.469 218 D N -0.168 120.242 120.400 0.018 0.000 2.336 218 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 218 D C 1.241 177.552 176.300 0.019 0.000 1.120 218 D CA 0.141 54.151 54.000 0.016 0.000 0.839 218 D CB 0.092 40.901 40.800 0.015 0.000 0.932 218 D HN -0.060 nan 8.370 nan 0.000 0.509 219 A N 1.136 123.971 122.820 0.025 0.000 1.940 219 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 219 A C 2.416 180.012 177.584 0.019 0.000 1.176 219 A CA 1.944 53.997 52.037 0.027 0.000 0.631 219 A CB -0.850 18.173 19.000 0.039 0.000 0.814 219 A HN 0.394 nan 8.150 nan 0.000 0.446 220 A N -0.798 122.035 122.820 0.023 0.000 1.978 220 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 220 A C 2.138 179.734 177.584 0.020 0.000 1.170 220 A CA 1.826 53.877 52.037 0.023 0.000 0.636 220 A CB -1.001 18.013 19.000 0.024 0.000 0.810 220 A HN 0.879 nan 8.150 nan 0.000 0.448 221 G N -1.276 107.534 108.800 0.016 0.000 3.141 221 G HA2 0.429 4.389 3.960 -0.000 0.000 0.218 221 G HA3 0.429 4.389 3.960 -0.000 0.000 0.218 221 G C 0.264 175.170 174.900 0.011 0.000 1.170 221 G CA -0.304 44.805 45.100 0.015 0.000 0.769 221 G HN 0.349 nan 8.290 nan 0.000 0.546 222 L N 1.797 123.024 121.223 0.006 0.000 2.322 222 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 222 L C 0.801 177.666 176.870 -0.007 0.000 1.036 222 L CA -0.835 54.002 54.840 -0.005 0.000 0.807 222 L CB 1.839 43.895 42.059 -0.004 0.000 1.226 222 L HN 0.145 nan 8.230 nan 0.000 0.433 223 S N 1.590 117.275 115.700 -0.024 0.000 2.608 223 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 223 S C 1.196 175.781 174.600 -0.024 0.000 1.314 223 S CA -0.700 57.490 58.200 -0.016 0.000 0.992 223 S CB 0.610 63.737 63.200 -0.122 0.000 0.935 223 S HN 0.880 nan 8.310 nan 0.000 0.564 224 W N 0.918 122.236 121.300 0.030 0.000 2.342 224 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 224 W C 1.187 177.671 176.519 -0.058 0.000 1.213 224 W CA 1.251 58.595 57.345 -0.002 0.000 1.251 224 W CB -1.216 28.375 29.460 0.219 0.000 1.136 224 W HN 0.662 nan 8.180 nan 0.000 0.526 225 Q N 1.079 120.304 119.800 -0.958 0.000 2.079 225 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 225 Q C 2.454 178.185 176.000 -0.448 0.000 0.974 225 Q CA 2.421 57.519 55.803 -1.174 0.000 0.840 225 Q CB -0.715 27.106 28.738 -1.527 0.000 0.898 225 Q HN 0.461 nan 8.270 nan 0.000 0.430 226 Q N -0.361 119.271 119.800 -0.281 0.000 2.167 226 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 226 Q C 2.033 178.017 176.000 -0.027 0.000 0.970 226 Q CA 1.167 56.906 55.803 -0.107 0.000 0.855 226 Q CB -0.166 28.526 28.738 -0.076 0.000 0.911 226 Q HN 0.434 nan 8.270 nan 0.000 0.438 227 A N 0.236 123.053 122.820 -0.005 0.000 1.898 227 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 227 A C 2.302 179.943 177.584 0.095 0.000 1.181 227 A CA 1.055 53.128 52.037 0.061 0.000 0.620 227 A CB -0.583 18.467 19.000 0.083 0.000 0.819 227 A HN 0.199 nan 8.150 nan 0.000 0.442 228 V N 0.854 120.824 119.914 0.092 0.000 2.332 228 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 228 V C 2.121 178.287 176.094 0.120 0.000 1.055 228 V CA 2.312 64.683 62.300 0.119 0.000 1.038 228 V CB -0.853 31.049 31.823 0.131 0.000 0.651 228 V HN 0.493 nan 8.190 nan 0.000 0.450 229 D N -0.116 120.346 120.400 0.105 0.000 2.149 229 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 229 D C 2.383 178.734 176.300 0.085 0.000 0.990 229 D CA 1.174 55.235 54.000 0.101 0.000 0.839 229 D CB -0.272 40.572 40.800 0.074 0.000 0.948 229 D HN 0.420 nan 8.370 nan 0.000 0.460 230 R N 0.211 120.762 120.500 0.085 0.000 2.091 230 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 230 R C 2.385 178.755 176.300 0.117 0.000 1.136 230 R CA 0.729 56.884 56.100 0.091 0.000 0.959 230 R CB -0.350 30.003 30.300 0.089 0.000 0.856 230 R HN 0.112 nan 8.270 nan 0.000 0.437 231 V N 0.423 120.421 119.914 0.139 0.000 2.307 231 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 231 V C 2.358 178.538 176.094 0.144 0.000 1.045 231 V CA 1.589 63.990 62.300 0.168 0.000 1.024 231 V CB -0.337 31.615 31.823 0.215 0.000 0.651 231 V HN 0.115 nan 8.190 nan 0.000 0.449 232 V N -0.273 119.708 119.914 0.112 0.000 2.392 232 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 232 V C 2.253 178.388 176.094 0.069 0.000 1.059 232 V CA 2.037 64.386 62.300 0.081 0.000 1.051 232 V CB -0.762 31.088 31.823 0.045 0.000 0.658 232 V HN 0.613 nan 8.190 nan 0.000 0.455 233 Q N -0.461 119.383 119.800 0.074 0.000 2.403 233 Q HA 0.226 4.566 4.340 -0.000 0.000 0.203 233 Q C 1.652 177.701 176.000 0.082 0.000 0.932 233 Q CA 0.576 56.417 55.803 0.063 0.000 0.945 233 Q CB 0.396 29.168 28.738 0.058 0.000 1.045 233 Q HN 0.761 nan 8.270 nan 0.000 0.511 234 G N 1.582 110.453 108.800 0.117 0.000 2.153 234 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 234 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 234 G C 0.625 175.673 174.900 0.246 0.000 0.994 234 G CA 0.545 45.758 45.100 0.187 0.000 0.698 234 G HN 0.327 nan 8.290 nan 0.000 0.521 235 K N -0.177 120.319 120.400 0.161 0.000 2.444 235 K HA 0.547 4.867 4.320 -0.000 0.000 0.193 235 K C 0.973 177.625 176.600 0.087 0.000 1.024 235 K CA 0.827 57.184 56.287 0.116 0.000 1.077 235 K CB 0.488 33.036 32.500 0.081 0.000 0.833 235 K HN 0.801 nan 8.250 nan 0.000 0.517 236 A N -0.422 122.467 122.820 0.115 0.000 2.609 236 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 236 A C -0.301 177.323 177.584 0.067 0.000 1.096 236 A CA -0.353 51.716 52.037 0.054 0.000 0.684 236 A CB 1.184 20.242 19.000 0.097 0.000 1.282 236 A HN -0.006 nan 8.150 nan 0.000 0.412 237 A N -0.360 122.375 122.820 -0.142 0.000 1.993 237 A HA 0.689 5.009 4.320 -0.000 0.000 0.207 237 A C -0.005 177.298 177.584 -0.467 0.000 1.224 237 A CA 0.859 52.657 52.037 -0.398 0.000 0.749 237 A CB 0.004 18.388 19.000 -1.028 0.000 0.884 237 A HN 0.810 nan 8.150 nan 0.000 0.467 238 F N -1.278 118.844 119.950 0.286 0.000 2.599 238 F HA 0.622 5.149 4.527 -0.000 0.000 0.311 238 F C -0.388 175.625 175.800 0.355 0.000 1.076 238 F CA -1.520 56.697 58.000 0.362 0.000 0.937 238 F CB 1.553 40.800 39.000 0.412 0.000 1.282 238 F HN 0.063 nan 8.300 nan 0.000 0.460 239 N N 0.978 120.031 118.700 0.588 0.000 2.336 239 N HA 0.516 5.256 4.740 -0.000 0.000 0.290 239 N C -2.023 173.768 175.510 0.468 0.000 1.058 239 N CA -0.420 52.912 53.050 0.471 0.000 0.865 239 N CB 1.435 40.164 38.487 0.405 0.000 1.581 239 N HN 0.414 nan 8.380 nan 0.000 0.480 240 I N 3.225 124.013 120.570 0.364 0.000 2.297 240 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 240 I C -0.251 176.036 176.117 0.282 0.000 1.033 240 I CA -0.324 61.157 61.300 0.301 0.000 1.253 240 I CB 0.176 38.358 38.000 0.304 0.000 1.396 240 I HN 0.663 nan 8.210 nan 0.000 0.476 241 M N 4.909 124.670 119.600 0.269 0.000 2.603 241 M HA 0.620 5.100 4.480 -0.000 0.000 0.275 241 M C -0.447 175.757 176.300 -0.160 0.000 1.226 241 M CA -0.355 54.900 55.300 -0.074 0.000 0.870 241 M CB 1.925 34.495 32.600 -0.049 0.000 1.716 241 M HN 0.494 nan 8.290 nan 0.000 0.482 242 G N 0.896 109.123 108.800 -0.954 0.000 2.664 242 G HA2 0.306 4.266 3.960 -0.000 0.000 0.242 242 G HA3 0.306 4.266 3.960 -0.000 0.000 0.242 242 G C 0.002 174.061 174.900 -1.402 0.000 1.225 242 G CA 0.138 44.317 45.100 -1.536 0.000 0.849 242 G HN 0.920 nan 8.290 nan 0.000 0.581 243 D N -1.380 118.606 120.400 -0.690 0.000 2.352 243 D HA -0.099 4.541 4.640 -0.000 0.000 0.232 243 D C 1.672 177.833 176.300 -0.232 0.000 1.055 243 D CA 0.315 54.183 54.000 -0.220 0.000 0.891 243 D CB -0.502 40.362 40.800 0.106 0.000 0.897 243 D HN 0.728 nan 8.370 nan 0.000 0.529 244 W N 0.508 121.645 121.300 -0.271 0.000 2.387 244 W HA 0.098 4.758 4.660 -0.000 0.000 0.272 244 W C 1.993 178.335 176.519 -0.294 0.000 1.224 244 W CA 0.746 57.920 57.345 -0.285 0.000 1.210 244 W CB -0.790 28.324 29.460 -0.577 0.000 1.125 244 W HN 0.048 nan 8.180 nan 0.000 0.572 245 A N 1.635 124.055 122.820 -0.665 0.000 1.933 245 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 245 A C 2.309 179.437 177.584 -0.761 0.000 1.175 245 A CA 2.486 54.167 52.037 -0.593 0.000 0.628 245 A CB -1.223 17.060 19.000 -1.195 0.000 0.814 245 A HN 0.417 nan 8.150 nan 0.000 0.444 246 A N -0.387 121.844 122.820 -0.983 0.000 1.902 246 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 246 A C 2.420 179.835 177.584 -0.280 0.000 1.181 246 A CA 1.878 53.458 52.037 -0.762 0.000 0.623 246 A CB -1.400 17.181 19.000 -0.699 0.000 0.818 246 A HN 0.717 nan 8.150 nan 0.000 0.443 247 G N -1.569 107.177 108.800 -0.090 0.000 2.440 247 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 247 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 247 G C 1.554 176.506 174.900 0.088 0.000 1.154 247 G CA 1.348 46.481 45.100 0.054 0.000 0.767 247 G HN 0.579 nan 8.290 nan 0.000 0.552 248 Y N 1.000 121.308 120.300 0.014 0.000 2.145 248 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 248 Y C 2.858 178.699 175.900 -0.099 0.000 1.145 248 Y CA 1.846 59.959 58.100 0.022 0.000 1.148 248 Y CB -0.257 38.290 38.460 0.145 0.000 0.981 248 Y HN 0.158 nan 8.280 nan 0.000 0.507 249 M N -0.492 118.902 119.600 -0.342 0.000 2.213 249 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 249 M C 1.985 178.157 176.300 -0.214 0.000 1.062 249 M CA 2.144 57.155 55.300 -0.481 0.000 1.105 249 M CB -0.406 31.676 32.600 -0.862 0.000 1.385 249 M HN 0.519 nan 8.290 nan 0.000 0.417 250 T N -3.714 110.791 114.554 -0.082 0.000 2.904 250 T HA 0.014 4.364 4.350 -0.000 0.000 0.243 250 T C 1.751 176.447 174.700 -0.006 0.000 1.024 250 T CA 1.326 63.457 62.100 0.052 0.000 1.158 250 T CB -0.704 68.248 68.868 0.141 0.000 0.867 250 T HN 0.148 nan 8.240 nan 0.000 0.429 251 T N 1.891 116.438 114.554 -0.011 0.000 2.777 251 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 251 T C 2.122 176.801 174.700 -0.035 0.000 1.040 251 T CA 1.861 63.957 62.100 -0.006 0.000 1.141 251 T CB -0.659 68.221 68.868 0.019 0.000 0.868 251 T HN 0.489 nan 8.240 nan 0.000 0.444 252 T N 1.549 116.048 114.554 -0.091 0.000 2.953 252 T HA 0.272 4.622 4.350 -0.000 0.000 0.247 252 T C 1.787 176.364 174.700 -0.205 0.000 1.029 252 T CA 0.425 62.445 62.100 -0.132 0.000 1.144 252 T CB -0.101 68.693 68.868 -0.123 0.000 0.870 252 T HN 0.192 nan 8.240 nan 0.000 0.446 253 L N 0.493 121.522 121.223 -0.322 0.000 2.567 253 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 253 L C 0.359 177.159 176.870 -0.116 0.000 1.119 253 L CA 0.108 54.793 54.840 -0.259 0.000 0.871 253 L CB -0.125 41.711 42.059 -0.371 0.000 1.036 253 L HN 0.122 nan 8.230 nan 0.000 0.459 254 K N 0.302 120.658 120.400 -0.072 0.000 3.129 254 K HA -0.153 4.167 4.320 -0.000 0.000 0.273 254 K C -0.287 176.334 176.600 0.035 0.000 1.123 254 K CA 0.737 57.018 56.287 -0.009 0.000 0.800 254 K CB -2.487 30.004 32.500 -0.015 0.000 1.238 254 K HN 0.323 nan 8.250 nan 0.000 0.492 255 L N 0.804 122.076 121.223 0.082 0.000 2.375 255 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 255 L C 0.941 177.946 176.870 0.224 0.000 1.107 255 L CA -0.507 54.440 54.840 0.179 0.000 0.806 255 L CB 0.676 42.913 42.059 0.297 0.000 1.146 255 L HN -0.071 nan 8.230 nan 0.000 0.447 256 K N 2.997 123.471 120.400 0.123 0.000 2.276 256 K HA 0.293 4.613 4.320 -0.000 0.000 0.285 256 K C -2.372 174.138 176.600 -0.151 0.000 1.062 256 K CA -1.766 54.541 56.287 0.032 0.000 0.918 256 K CB 0.613 33.117 32.500 0.006 0.000 1.055 256 K HN 0.214 nan 8.250 nan 0.000 0.477 257 P HA -0.069 nan 4.420 nan 0.000 0.265 257 P C 0.811 177.990 177.300 -0.202 0.000 1.193 257 P CA 0.741 63.580 63.100 -0.436 0.000 0.765 257 P CB 0.802 32.543 31.700 0.068 0.000 0.823 258 G N 2.215 110.817 108.800 -0.330 0.000 2.336 258 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 258 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 258 G C 1.051 175.808 174.900 -0.239 0.000 1.053 258 G CA 0.717 45.627 45.100 -0.318 0.000 0.625 258 G HN 0.485 nan 8.290 nan 0.000 0.511 259 T N 0.142 114.586 114.554 -0.184 0.000 3.053 259 T HA 0.181 4.530 4.350 -0.000 0.000 0.236 259 T C 1.561 176.223 174.700 -0.062 0.000 0.996 259 T CA 1.302 63.343 62.100 -0.098 0.000 1.185 259 T CB -0.066 68.766 68.868 -0.059 0.000 0.892 259 T HN 0.205 nan 8.240 nan 0.000 0.432 260 D N 0.837 121.210 120.400 -0.045 0.000 2.333 260 D HA 0.209 4.849 4.640 -0.000 0.000 0.208 260 D C 0.124 176.540 176.300 0.194 0.000 0.984 260 D CA 0.434 54.473 54.000 0.066 0.000 0.873 260 D CB 0.239 41.110 40.800 0.119 0.000 0.935 260 D HN 0.490 nan 8.370 nan 0.000 0.521 261 F N -1.202 118.785 119.950 0.062 0.000 2.713 261 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 261 F C -1.637 174.187 175.800 0.041 0.000 1.141 261 F CA -1.527 56.512 58.000 0.066 0.000 0.939 261 F CB 0.995 40.076 39.000 0.136 0.000 1.325 261 F HN -0.175 nan 8.300 nan 0.000 0.453 262 A N 0.515 123.374 122.820 0.064 0.000 2.568 262 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 262 A C -2.391 175.087 177.584 -0.177 0.000 1.159 262 A CA -0.372 51.450 52.037 -0.358 0.000 0.679 262 A CB 1.188 19.726 19.000 -0.771 0.000 1.285 262 A HN 1.610 nan 8.150 nan 0.000 0.428 263 W N -2.087 119.076 121.300 -0.228 0.000 3.118 263 W HA 0.854 5.514 4.660 -0.000 0.000 0.328 263 W C -0.580 175.953 176.519 0.024 0.000 1.239 263 W CA -0.426 56.813 57.345 -0.177 0.000 1.176 263 W CB 1.153 30.463 29.460 -0.249 0.000 1.433 263 W HN 1.512 nan 8.180 nan 0.000 0.562 264 A N 1.741 124.659 122.820 0.162 0.000 2.609 264 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 264 A C -3.001 174.564 177.584 -0.031 0.000 1.096 264 A CA -1.900 50.189 52.037 0.088 0.000 0.684 264 A CB 1.077 20.119 19.000 0.070 0.000 1.282 264 A HN 0.406 nan 8.150 nan 0.000 0.412 265 P HA 0.195 nan 4.420 nan 0.000 0.267 265 P C -0.097 177.088 177.300 -0.191 0.000 1.200 265 P CA 0.194 63.221 63.100 -0.123 0.000 0.772 265 P CB 0.456 32.097 31.700 -0.097 0.000 0.855 266 S N 3.953 119.527 115.700 -0.209 0.000 2.561 266 S HA 0.025 4.495 4.470 -0.000 0.000 0.294 266 S C -2.043 172.295 174.600 -0.437 0.000 1.294 266 S CA -0.391 57.645 58.200 -0.273 0.000 1.055 266 S CB -0.991 62.132 63.200 -0.128 0.000 0.819 266 S HN 0.384 nan 8.310 nan 0.000 0.503 267 P HA 0.067 nan 4.420 nan 0.000 0.263 267 P C 0.969 177.800 177.300 -0.783 0.000 1.175 267 P CA 1.206 63.721 63.100 -0.975 0.000 0.761 267 P CB 0.026 30.702 31.700 -1.706 0.000 0.794 268 G N 2.366 110.906 108.800 -0.434 0.000 2.168 268 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 268 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 268 G C 0.647 175.465 174.900 -0.137 0.000 0.977 268 G CA 0.708 45.679 45.100 -0.215 0.000 0.659 268 G HN 0.706 nan 8.290 nan 0.000 0.533 269 T N -2.634 111.821 114.554 -0.164 0.000 3.084 269 T HA 0.464 4.814 4.350 -0.000 0.000 0.270 269 T C 0.661 175.306 174.700 -0.092 0.000 1.008 269 T CA 0.437 62.466 62.100 -0.119 0.000 0.900 269 T CB 0.502 69.287 68.868 -0.138 0.000 1.084 269 T HN 0.272 nan 8.240 nan 0.000 0.538 270 Q N 1.439 121.182 119.800 -0.094 0.000 2.308 270 Q HA 0.425 4.765 4.340 -0.000 0.000 0.313 270 Q C 1.502 177.486 176.000 -0.026 0.000 1.075 270 Q CA 1.960 57.728 55.803 -0.058 0.000 0.995 270 Q CB -0.217 28.484 28.738 -0.061 0.000 1.107 270 Q HN 0.659 nan 8.270 nan 0.000 0.380 271 G N 0.777 109.579 108.800 0.005 0.000 2.175 271 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 271 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 271 G C -0.199 174.729 174.900 0.047 0.000 0.982 271 G CA -0.063 45.052 45.100 0.025 0.000 0.641 271 G HN 0.520 nan 8.290 nan 0.000 0.527 272 V N 0.485 120.424 119.914 0.042 0.000 2.604 272 V HA 0.701 4.821 4.120 -0.000 0.000 0.305 272 V C -0.541 175.628 176.094 0.126 0.000 1.043 272 V CA -0.809 61.533 62.300 0.070 0.000 0.888 272 V CB 1.967 33.795 31.823 0.009 0.000 0.995 272 V HN 0.357 nan 8.190 nan 0.000 0.429 273 F N 5.464 125.440 119.950 0.042 0.000 2.347 273 F HA 0.581 5.108 4.527 -0.000 0.000 0.366 273 F C 0.112 175.972 175.800 0.100 0.000 1.107 273 F CA -0.664 57.395 58.000 0.098 0.000 1.058 273 F CB 1.282 40.402 39.000 0.200 0.000 1.236 273 F HN 0.514 nan 8.300 nan 0.000 0.456 274 M N 9.153 128.839 119.600 0.143 0.000 2.135 274 M HA 0.305 4.785 4.480 -0.000 0.000 0.345 274 M C -0.880 175.566 176.300 0.242 0.000 1.340 274 M CA -0.715 54.661 55.300 0.126 0.000 1.162 274 M CB 0.479 33.018 32.600 -0.101 0.000 1.570 274 M HN 0.738 nan 8.290 nan 0.000 0.454 275 M N 5.795 125.645 119.600 0.416 0.000 2.573 275 M HA 0.846 5.326 4.480 -0.000 0.000 0.309 275 M C -1.398 175.067 176.300 0.275 0.000 1.202 275 M CA -0.483 55.088 55.300 0.451 0.000 0.975 275 M CB 1.253 34.161 32.600 0.513 0.000 1.600 275 M HN 0.624 nan 8.290 nan 0.000 0.479 276 L N -1.585 119.788 121.223 0.250 0.000 2.491 276 L HA 0.984 5.324 4.340 -0.000 0.000 0.254 276 L C -0.754 176.235 176.870 0.199 0.000 1.048 276 L CA -0.769 54.190 54.840 0.198 0.000 0.855 276 L CB 1.895 44.061 42.059 0.178 0.000 1.466 276 L HN 0.881 nan 8.230 nan 0.000 0.409 277 S N -0.324 115.499 115.700 0.206 0.000 2.619 277 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 277 S C -1.584 173.152 174.600 0.227 0.000 1.150 277 S CA -0.653 57.647 58.200 0.166 0.000 0.978 277 S CB 1.175 64.421 63.200 0.076 0.000 1.041 277 S HN 0.745 nan 8.310 nan 0.000 0.485 278 D N 3.138 123.662 120.400 0.206 0.000 2.351 278 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 278 D C 0.130 176.412 176.300 -0.030 0.000 1.137 278 D CA 0.382 54.431 54.000 0.082 0.000 0.879 278 D CB 1.542 42.475 40.800 0.221 0.000 1.181 278 D HN 0.596 nan 8.370 nan 0.000 0.448 279 S N 0.942 116.518 115.700 -0.207 0.000 2.618 279 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 279 S C -1.087 173.262 174.600 -0.418 0.000 1.138 279 S CA -0.894 57.205 58.200 -0.169 0.000 0.844 279 S CB 1.371 64.535 63.200 -0.060 0.000 1.127 279 S HN 0.246 nan 8.310 nan 0.000 0.474 280 F N -0.038 119.904 119.950 -0.012 0.000 2.556 280 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 280 F C 0.816 176.598 175.800 -0.030 0.000 1.106 280 F CA -0.119 57.870 58.000 -0.019 0.000 0.911 280 F CB 2.519 41.617 39.000 0.162 0.000 1.190 280 F HN 1.072 nan 8.300 nan 0.000 0.448 281 G N 1.069 109.885 108.800 0.027 0.000 3.211 281 G HA2 0.633 4.593 3.960 -0.000 0.000 0.262 281 G HA3 0.633 4.593 3.960 -0.000 0.000 0.262 281 G C -2.190 172.739 174.900 0.048 0.000 1.352 281 G CA -0.787 44.342 45.100 0.049 0.000 1.004 281 G HN 0.480 nan 8.290 nan 0.000 0.559 282 L N 1.556 122.831 121.223 0.088 0.000 2.366 282 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 282 L C -2.353 174.577 176.870 0.101 0.000 1.010 282 L CA -2.248 52.653 54.840 0.101 0.000 0.879 282 L CB 1.542 43.680 42.059 0.132 0.000 1.228 282 L HN 0.125 nan 8.230 nan 0.000 0.439 283 P HA 0.091 nan 4.420 nan 0.000 0.271 283 P C -0.785 176.558 177.300 0.072 0.000 1.220 283 P CA -0.096 63.061 63.100 0.096 0.000 0.768 283 P CB 0.345 32.107 31.700 0.103 0.000 0.848 284 K N 1.994 122.439 120.400 0.076 0.000 2.524 284 K HA 0.201 4.521 4.320 -0.000 0.000 0.279 284 K C 1.376 177.988 176.600 0.020 0.000 0.993 284 K CA 1.105 57.427 56.287 0.057 0.000 1.030 284 K CB -0.454 32.086 32.500 0.065 0.000 0.891 284 K HN 0.839 nan 8.250 nan 0.000 0.488 285 G N 1.108 109.919 108.800 0.019 0.000 2.179 285 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 285 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 285 G C 0.269 175.166 174.900 -0.004 0.000 0.977 285 G CA 0.041 45.142 45.100 0.002 0.000 0.641 285 G HN 0.901 nan 8.290 nan 0.000 0.533 286 A N 0.112 122.937 122.820 0.007 0.000 2.584 286 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 286 A C 1.430 179.015 177.584 0.002 0.000 1.043 286 A CA 1.528 53.568 52.037 0.005 0.000 0.756 286 A CB 0.157 19.170 19.000 0.021 0.000 0.963 286 A HN 0.517 nan 8.150 nan 0.000 0.511 287 K N 1.327 121.723 120.400 -0.007 0.000 2.148 287 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 287 K C -0.076 176.523 176.600 -0.002 0.000 1.050 287 K CA 1.173 57.457 56.287 -0.006 0.000 0.942 287 K CB 0.007 32.501 32.500 -0.010 0.000 0.724 287 K HN 0.723 nan 8.250 nan 0.000 0.446 288 N N 1.001 119.698 118.700 -0.003 0.000 2.886 288 N HA 0.066 4.806 4.740 -0.000 0.000 0.285 288 N C 0.211 175.725 175.510 0.007 0.000 1.706 288 N CA -0.026 53.023 53.050 -0.001 0.000 0.904 288 N CB 1.258 39.738 38.487 -0.011 0.000 1.224 288 N HN 0.129 nan 8.380 nan 0.000 0.488 289 R N 0.715 121.224 120.500 0.015 0.000 2.073 289 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 289 R C 1.835 178.153 176.300 0.031 0.000 1.134 289 R CA 1.665 57.782 56.100 0.027 0.000 0.952 289 R CB 0.274 30.592 30.300 0.030 0.000 0.850 289 R HN 0.142 nan 8.270 nan 0.000 0.433 290 Q N 0.724 120.535 119.800 0.017 0.000 2.119 290 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 290 Q C 1.524 177.524 176.000 -0.000 0.000 0.972 290 Q CA 1.902 57.710 55.803 0.007 0.000 0.847 290 Q CB -0.156 28.578 28.738 -0.007 0.000 0.903 290 Q HN 0.362 nan 8.270 nan 0.000 0.433 291 N N -0.039 118.663 118.700 0.003 0.000 2.166 291 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 291 N C 1.411 176.981 175.510 0.099 0.000 1.019 291 N CA 1.386 54.458 53.050 0.037 0.000 0.856 291 N CB -0.501 38.015 38.487 0.049 0.000 0.993 291 N HN 0.396 nan 8.380 nan 0.000 0.426 292 A N 1.130 123.988 122.820 0.063 0.000 1.898 292 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 292 A C 2.320 180.011 177.584 0.179 0.000 1.181 292 A CA 0.818 52.914 52.037 0.100 0.000 0.620 292 A CB -0.648 18.390 19.000 0.063 0.000 0.819 292 A HN 0.200 nan 8.150 nan 0.000 0.442 293 I N 0.285 120.932 120.570 0.127 0.000 2.208 293 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 293 I C 2.021 178.231 176.117 0.155 0.000 1.097 293 I CA 1.255 62.634 61.300 0.131 0.000 1.363 293 I CB -0.436 37.610 38.000 0.078 0.000 1.051 293 I HN 0.294 nan 8.210 nan 0.000 0.413 294 N N 0.143 118.923 118.700 0.134 0.000 2.244 294 N HA -0.219 4.521 4.740 -0.000 0.000 0.183 294 N C 1.491 177.238 175.510 0.394 0.000 1.016 294 N CA 1.039 54.183 53.050 0.157 0.000 0.866 294 N CB -0.413 37.955 38.487 -0.199 0.000 0.980 294 N HN 0.558 nan 8.380 nan 0.000 0.430 295 W N 1.993 123.432 121.300 0.231 0.000 2.355 295 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 295 W C 1.434 177.999 176.519 0.077 0.000 1.206 295 W CA 0.812 58.209 57.345 0.087 0.000 1.284 295 W CB -0.286 29.032 29.460 -0.236 0.000 1.145 295 W HN 0.031 nan 8.180 nan 0.000 0.502 296 L N 0.590 121.892 121.223 0.132 0.000 2.046 296 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 296 L C 2.774 179.765 176.870 0.203 0.000 1.077 296 L CA 1.574 56.475 54.840 0.102 0.000 0.747 296 L CB -0.949 41.263 42.059 0.255 0.000 0.896 296 L HN -0.060 nan 8.230 nan 0.000 0.432 297 R N -0.294 120.365 120.500 0.264 0.000 2.096 297 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 297 R C 2.206 178.649 176.300 0.238 0.000 1.127 297 R CA 1.227 57.526 56.100 0.333 0.000 0.968 297 R CB -0.468 29.937 30.300 0.175 0.000 0.861 297 R HN 0.194 nan 8.270 nan 0.000 0.440 298 L N 0.484 121.760 121.223 0.089 0.000 2.027 298 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 298 L C 2.049 178.811 176.870 -0.179 0.000 1.074 298 L CA 1.545 56.370 54.840 -0.025 0.000 0.745 298 L CB -0.394 41.652 42.059 -0.022 0.000 0.898 298 L HN -0.102 nan 8.230 nan 0.000 0.433 299 V N 0.128 119.808 119.914 -0.391 0.000 2.490 299 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 299 V C 2.267 178.218 176.094 -0.237 0.000 1.061 299 V CA 1.760 63.812 62.300 -0.413 0.000 1.064 299 V CB -1.071 30.399 31.823 -0.588 0.000 0.670 299 V HN 0.662 nan 8.190 nan 0.000 0.461 300 G N -0.470 108.177 108.800 -0.256 0.000 3.042 300 G HA2 0.065 4.024 3.960 -0.000 0.000 0.212 300 G HA3 0.065 4.024 3.960 -0.000 0.000 0.212 300 G C 0.609 175.365 174.900 -0.240 0.000 1.166 300 G CA 0.651 45.449 45.100 -0.503 0.000 0.767 300 G HN 0.602 nan 8.290 nan 0.000 0.546 301 S N -0.788 114.899 115.700 -0.022 0.000 2.616 301 S HA 0.361 4.831 4.470 -0.000 0.000 0.277 301 S C 1.151 175.738 174.600 -0.021 0.000 1.234 301 S CA -0.499 57.728 58.200 0.046 0.000 1.028 301 S CB 2.409 65.656 63.200 0.079 0.000 0.988 301 S HN 0.152 nan 8.310 nan 0.000 0.522 302 K N 0.971 121.362 120.400 -0.014 0.000 2.057 302 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 302 K C 2.023 178.619 176.600 -0.006 0.000 1.049 302 K CA 1.697 57.973 56.287 -0.017 0.000 0.931 302 K CB -0.325 32.167 32.500 -0.014 0.000 0.714 302 K HN 0.857 nan 8.250 nan 0.000 0.440 303 E N -0.495 119.701 120.200 -0.007 0.000 2.058 303 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 303 E C 1.907 178.492 176.600 -0.025 0.000 0.997 303 E CA 1.580 57.972 56.400 -0.014 0.000 0.801 303 E CB -0.311 29.381 29.700 -0.014 0.000 0.746 303 E HN 0.512 nan 8.360 nan 0.000 0.450 304 G N 0.286 109.066 108.800 -0.035 0.000 2.421 304 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 304 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 304 G C 1.471 176.337 174.900 -0.056 0.000 1.171 304 G CA 0.793 45.855 45.100 -0.064 0.000 0.775 304 G HN 0.295 nan 8.290 nan 0.000 0.543 305 Q N -0.108 119.670 119.800 -0.037 0.000 2.172 305 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 305 Q C 1.683 177.704 176.000 0.036 0.000 0.964 305 Q CA 1.106 56.906 55.803 -0.005 0.000 0.855 305 Q CB 0.048 28.792 28.738 0.010 0.000 0.918 305 Q HN 0.313 nan 8.270 nan 0.000 0.444 306 D N -0.610 119.807 120.400 0.029 0.000 2.355 306 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 306 D C 1.289 177.531 176.300 -0.098 0.000 1.004 306 D CA 0.643 54.649 54.000 0.010 0.000 0.880 306 D CB 0.261 41.089 40.800 0.047 0.000 0.911 306 D HN 0.113 nan 8.370 nan 0.000 0.528 307 T N -0.674 113.838 114.554 -0.069 0.000 2.852 307 T HA -0.077 4.273 4.350 -0.000 0.000 0.256 307 T C 2.130 176.777 174.700 -0.089 0.000 1.038 307 T CA 1.386 63.440 62.100 -0.078 0.000 1.141 307 T CB 0.030 68.870 68.868 -0.047 0.000 0.869 307 T HN 0.202 nan 8.240 nan 0.000 0.439 308 S N 1.789 117.445 115.700 -0.073 0.000 2.404 308 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 308 S C 1.790 176.337 174.600 -0.088 0.000 1.040 308 S CA 0.713 58.865 58.200 -0.080 0.000 0.957 308 S CB -0.616 62.536 63.200 -0.080 0.000 0.826 308 S HN 0.445 nan 8.310 nan 0.000 0.491 309 N N 3.140 121.809 118.700 -0.051 0.000 2.188 309 N HA 0.048 4.788 4.740 -0.000 0.000 0.184 309 N C -1.258 174.264 175.510 0.020 0.000 1.018 309 N CA 1.246 54.307 53.050 0.018 0.000 0.858 309 N CB -0.856 37.728 38.487 0.162 0.000 0.989 309 N HN 0.401 nan 8.380 nan 0.000 0.426 310 P HA -0.128 nan 4.420 nan 0.000 0.218 310 P C 0.873 178.133 177.300 -0.067 0.000 1.148 310 P CA 0.971 63.924 63.100 -0.244 0.000 0.822 310 P CB 0.093 31.519 31.700 -0.456 0.000 0.784 311 L N -1.448 119.736 121.223 -0.065 0.000 2.240 311 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 311 L C 2.313 179.185 176.870 0.003 0.000 1.106 311 L CA 1.081 55.904 54.840 -0.029 0.000 0.793 311 L CB -0.382 41.651 42.059 -0.044 0.000 0.927 311 L HN -0.118 nan 8.230 nan 0.000 0.446 312 K N -0.053 120.346 120.400 -0.001 0.000 2.211 312 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 312 K C 1.343 178.034 176.600 0.152 0.000 1.052 312 K CA 1.120 57.422 56.287 0.024 0.000 0.973 312 K CB 0.309 32.760 32.500 -0.080 0.000 0.766 312 K HN 0.158 nan 8.250 nan 0.000 0.466 313 G N -0.275 108.614 108.800 0.148 0.000 2.232 313 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 313 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 313 G C 0.183 175.238 174.900 0.259 0.000 0.996 313 G CA 0.421 45.646 45.100 0.208 0.000 0.626 313 G HN 0.517 nan 8.290 nan 0.000 0.509 314 S N 0.711 116.437 115.700 0.044 0.000 2.634 314 S HA 0.751 5.221 4.470 -0.000 0.000 0.261 314 S C 0.685 175.272 174.600 -0.023 0.000 1.271 314 S CA -0.154 57.921 58.200 -0.208 0.000 0.985 314 S CB 1.615 64.340 63.200 -0.792 0.000 0.968 314 S HN 1.412 nan 8.310 nan 0.000 0.568 315 I N -1.993 118.500 120.570 -0.129 0.000 2.947 315 I HA 0.820 4.990 4.170 -0.000 0.000 0.314 315 I C 0.208 176.209 176.117 -0.193 0.000 1.028 315 I CA -1.627 59.539 61.300 -0.223 0.000 1.077 315 I CB 1.132 38.926 38.000 -0.344 0.000 1.274 315 I HN 0.746 nan 8.210 nan 0.000 0.485 316 A N 2.349 125.063 122.820 -0.176 0.000 2.425 316 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 316 A C 1.089 178.616 177.584 -0.094 0.000 1.077 316 A CA 0.231 52.230 52.037 -0.063 0.000 0.781 316 A CB 0.546 19.546 19.000 0.001 0.000 1.020 316 A HN 1.081 nan 8.150 nan 0.000 0.494 317 A N 1.842 124.669 122.820 0.012 0.000 2.021 317 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 317 A C 1.348 179.103 177.584 0.285 0.000 1.163 317 A CA 0.362 52.476 52.037 0.128 0.000 0.676 317 A CB -0.138 18.957 19.000 0.159 0.000 0.818 317 A HN 0.791 nan 8.150 nan 0.000 0.453 318 R N -0.083 120.491 120.500 0.124 0.000 2.537 318 R HA 0.259 4.599 4.340 -0.000 0.000 0.280 318 R C 0.529 176.803 176.300 -0.043 0.000 1.058 318 R CA -0.276 55.745 56.100 -0.131 0.000 1.057 318 R CB 0.414 30.578 30.300 -0.227 0.000 0.973 318 R HN 0.369 nan 8.270 nan 0.000 0.438 319 L N 1.799 122.981 121.223 -0.068 0.000 2.191 319 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 319 L C 1.413 178.267 176.870 -0.026 0.000 1.103 319 L CA 1.129 55.964 54.840 -0.008 0.000 0.769 319 L CB -0.306 41.746 42.059 -0.013 0.000 0.908 319 L HN 0.704 nan 8.230 nan 0.000 0.438 320 D N -1.574 118.791 120.400 -0.057 0.000 2.336 320 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 320 D C 0.814 177.105 176.300 -0.016 0.000 1.120 320 D CA -0.106 53.873 54.000 -0.035 0.000 0.839 320 D CB -0.082 40.692 40.800 -0.043 0.000 0.932 320 D HN -0.038 nan 8.370 nan 0.000 0.509 321 S N 0.344 116.036 115.700 -0.013 0.000 2.558 321 S HA -0.021 4.449 4.470 -0.000 0.000 0.288 321 S C -0.122 174.503 174.600 0.043 0.000 1.318 321 S CA -0.408 57.805 58.200 0.021 0.000 1.056 321 S CB 0.437 63.627 63.200 -0.018 0.000 0.853 321 S HN 0.224 nan 8.310 nan 0.000 0.505 322 D N 4.733 125.197 120.400 0.105 0.000 2.365 322 D HA 0.293 4.933 4.640 -0.000 0.000 0.237 322 D C -1.246 175.168 176.300 0.190 0.000 1.190 322 D CA -2.240 51.825 54.000 0.109 0.000 0.867 322 D CB 1.385 42.239 40.800 0.090 0.000 1.050 322 D HN 0.299 nan 8.370 nan 0.000 0.491 323 P HA -0.147 nan 4.420 nan 0.000 0.222 323 P C 1.163 178.591 177.300 0.213 0.000 1.147 323 P CA 0.665 63.848 63.100 0.139 0.000 0.790 323 P CB 0.076 31.801 31.700 0.042 0.000 0.780 324 S N -0.527 115.258 115.700 0.140 0.000 2.474 324 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 324 S C 1.669 176.316 174.600 0.078 0.000 0.997 324 S CA 0.634 58.891 58.200 0.095 0.000 0.949 324 S CB -0.730 62.503 63.200 0.055 0.000 0.766 324 S HN 0.028 nan 8.310 nan 0.000 0.517 325 K N 0.329 120.785 120.400 0.094 0.000 2.459 325 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 325 K C -0.579 175.841 176.600 -0.300 0.000 1.030 325 K CA 0.222 56.444 56.287 -0.108 0.000 1.026 325 K CB -0.175 32.206 32.500 -0.198 0.000 0.809 325 K HN 0.563 nan 8.250 nan 0.000 0.504 326 Y N 1.564 121.869 120.300 0.008 0.000 2.409 326 Y HA 0.107 4.657 4.550 -0.000 0.000 0.339 326 Y C 0.934 176.849 175.900 0.025 0.000 1.033 326 Y CA -1.637 56.470 58.100 0.012 0.000 1.094 326 Y CB 0.895 39.353 38.460 -0.004 0.000 1.210 326 Y HN 0.049 nan 8.280 nan 0.000 0.456 327 N N 0.894 119.690 118.700 0.159 0.000 2.290 327 N HA 0.153 4.893 4.740 -0.000 0.000 0.269 327 N C 0.972 176.571 175.510 0.149 0.000 1.295 327 N CA 0.206 53.339 53.050 0.137 0.000 0.932 327 N CB 0.085 38.653 38.487 0.135 0.000 1.128 327 N HN 0.682 nan 8.380 nan 0.000 0.532 328 A N -1.333 121.586 122.820 0.165 0.000 1.972 328 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 328 A C 2.037 179.729 177.584 0.179 0.000 1.169 328 A CA 1.345 53.511 52.037 0.215 0.000 0.635 328 A CB -1.355 17.824 19.000 0.299 0.000 0.810 328 A HN 0.732 nan 8.150 nan 0.000 0.446 329 Y N 0.679 120.939 120.300 -0.067 0.000 2.133 329 Y HA -0.018 4.532 4.550 -0.000 0.000 0.287 329 Y C 2.485 178.262 175.900 -0.206 0.000 1.134 329 Y CA 1.549 59.314 58.100 -0.560 0.000 1.133 329 Y CB -0.927 37.151 38.460 -0.637 0.000 0.987 329 Y HN 0.212 nan 8.280 nan 0.000 0.502 330 G N -0.329 108.360 108.800 -0.186 0.000 2.442 330 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 330 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 330 G C 1.449 176.218 174.900 -0.219 0.000 1.141 330 G CA 1.068 46.093 45.100 -0.125 0.000 0.763 330 G HN 0.539 nan 8.290 nan 0.000 0.554 331 Q N 0.016 119.761 119.800 -0.093 0.000 2.119 331 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 331 Q C 2.837 178.790 176.000 -0.078 0.000 0.972 331 Q CA 1.226 56.994 55.803 -0.057 0.000 0.847 331 Q CB -0.219 28.539 28.738 0.034 0.000 0.903 331 Q HN 0.498 nan 8.270 nan 0.000 0.433 332 S N 0.514 116.150 115.700 -0.107 0.000 2.359 332 S HA -0.190 4.279 4.470 -0.000 0.000 0.224 332 S C 2.027 176.556 174.600 -0.118 0.000 1.035 332 S CA 1.230 59.405 58.200 -0.041 0.000 1.018 332 S CB -0.206 63.079 63.200 0.142 0.000 0.876 332 S HN 0.454 nan 8.310 nan 0.000 0.448 333 A N 1.271 123.865 122.820 -0.377 0.000 1.933 333 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 333 A C 2.265 179.901 177.584 0.086 0.000 1.175 333 A CA 1.617 53.561 52.037 -0.155 0.000 0.628 333 A CB -0.652 18.152 19.000 -0.326 0.000 0.814 333 A HN 0.641 nan 8.150 nan 0.000 0.444 334 M N -1.063 118.508 119.600 -0.048 0.000 2.117 334 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 334 M C 2.407 178.758 176.300 0.085 0.000 1.065 334 M CA 1.601 56.904 55.300 0.005 0.000 1.114 334 M CB -0.351 32.183 32.600 -0.110 0.000 1.361 334 M HN 0.360 nan 8.290 nan 0.000 0.408 335 R N 0.302 120.833 120.500 0.052 0.000 2.073 335 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 335 R C 1.742 178.100 176.300 0.098 0.000 1.134 335 R CA 1.584 57.720 56.100 0.060 0.000 0.952 335 R CB -0.531 29.799 30.300 0.050 0.000 0.850 335 R HN 0.362 nan 8.270 nan 0.000 0.433 336 D N -0.131 120.371 120.400 0.170 0.000 2.117 336 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 336 D C 1.434 177.899 176.300 0.276 0.000 0.987 336 D CA 0.722 54.877 54.000 0.258 0.000 0.829 336 D CB -0.434 40.583 40.800 0.362 0.000 0.961 336 D HN 0.372 nan 8.370 nan 0.000 0.460 337 W N 1.624 122.898 121.300 -0.044 0.000 2.325 337 W HA -0.229 4.431 4.660 -0.000 0.000 0.299 337 W C 1.718 178.083 176.519 -0.257 0.000 1.215 337 W CA 0.997 58.056 57.345 -0.477 0.000 1.244 337 W CB 0.049 29.228 29.460 -0.468 0.000 1.140 337 W HN -0.004 nan 8.180 nan 0.000 0.523 338 R N -0.213 120.208 120.500 -0.132 0.000 2.161 338 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 338 R C 2.485 178.683 176.300 -0.171 0.000 1.055 338 R CA 1.672 57.642 56.100 -0.217 0.000 0.996 338 R CB -0.203 30.043 30.300 -0.089 0.000 0.901 338 R HN 0.127 nan 8.270 nan 0.000 0.456 339 S N -0.743 114.905 115.700 -0.087 0.000 2.514 339 S HA 0.134 4.604 4.470 -0.000 0.000 0.223 339 S C 0.581 175.156 174.600 -0.042 0.000 1.046 339 S CA -0.488 57.681 58.200 -0.052 0.000 0.914 339 S CB 0.126 63.322 63.200 -0.007 0.000 0.807 339 S HN 0.029 nan 8.310 nan 0.000 0.497 340 N N 2.355 121.047 118.700 -0.014 0.000 2.445 340 N HA 0.419 5.159 4.740 -0.000 0.000 0.264 340 N C -0.260 175.242 175.510 -0.013 0.000 1.227 340 N CA -0.448 52.622 53.050 0.034 0.000 0.963 340 N CB 0.275 38.860 38.487 0.164 0.000 1.188 340 N HN 0.275 nan 8.380 nan 0.000 0.491 341 R N 1.292 121.804 120.500 0.020 0.000 2.489 341 R HA 0.158 4.498 4.340 -0.000 0.000 0.287 341 R C -0.739 175.600 176.300 0.064 0.000 1.053 341 R CA 0.183 56.294 56.100 0.019 0.000 1.036 341 R CB -0.095 30.224 30.300 0.031 0.000 0.966 341 R HN 0.407 nan 8.270 nan 0.000 0.432 342 I N 6.749 127.341 120.570 0.037 0.000 2.354 342 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 342 I C 0.124 176.334 176.117 0.156 0.000 0.989 342 I CA -0.695 60.670 61.300 0.108 0.000 1.188 342 I CB 1.008 39.002 38.000 -0.011 0.000 1.342 342 I HN 0.585 nan 8.210 nan 0.000 0.457 343 V N 2.587 122.634 119.914 0.221 0.000 3.126 343 V HA 1.035 5.155 4.120 -0.000 0.000 0.314 343 V C 0.015 176.286 176.094 0.295 0.000 1.138 343 V CA -0.732 61.728 62.300 0.267 0.000 1.034 343 V CB 1.595 33.602 31.823 0.308 0.000 1.075 343 V HN 0.777 nan 8.190 nan 0.000 0.442 344 G N 0.135 109.142 108.800 0.345 0.000 2.434 344 G HA2 0.531 4.491 3.960 -0.000 0.000 0.330 344 G HA3 0.531 4.491 3.960 -0.000 0.000 0.330 344 G C -0.364 174.726 174.900 0.317 0.000 1.155 344 G CA -0.161 45.103 45.100 0.272 0.000 0.917 344 G HN 1.167 nan 8.290 nan 0.000 0.493 345 S N -0.063 115.754 115.700 0.195 0.000 2.565 345 S HA 0.127 4.597 4.470 -0.000 0.000 0.276 345 S C 1.317 175.947 174.600 0.050 0.000 1.326 345 S CA -0.660 57.643 58.200 0.172 0.000 1.045 345 S CB 0.979 64.291 63.200 0.186 0.000 0.918 345 S HN 0.624 nan 8.310 nan 0.000 0.505 346 L N 6.573 127.844 121.223 0.080 0.000 2.049 346 L HA 0.163 4.502 4.340 -0.000 0.000 0.203 346 L C 2.034 178.814 176.870 -0.149 0.000 1.074 346 L CA 1.675 56.391 54.840 -0.207 0.000 0.749 346 L CB -0.854 41.124 42.059 -0.135 0.000 0.907 346 L HN 0.601 nan 8.230 nan 0.000 0.439 347 V N 0.194 120.060 119.914 -0.081 0.000 2.626 347 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 347 V C 1.455 177.234 176.094 -0.526 0.000 1.067 347 V CA 1.489 63.654 62.300 -0.226 0.000 1.081 347 V CB -1.072 30.677 31.823 -0.123 0.000 0.686 347 V HN 0.556 nan 8.190 nan 0.000 0.468 348 H N -0.589 118.427 119.070 -0.090 0.000 2.469 348 H HA 0.403 4.959 4.556 -0.000 0.000 0.286 348 H C 1.673 176.635 175.328 -0.610 0.000 1.106 348 H CA 0.693 56.479 56.048 -0.436 0.000 1.055 348 H CB 0.470 30.072 29.762 -0.267 0.000 1.618 348 H HN 0.435 nan 8.280 nan 0.000 0.559 349 G N 0.680 109.357 108.800 -0.204 0.000 2.176 349 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 349 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 349 G C 1.397 176.269 174.900 -0.046 0.000 0.979 349 G CA 0.504 45.565 45.100 -0.065 0.000 0.641 349 G HN 0.563 nan 8.290 nan 0.000 0.530 350 A N -0.168 122.613 122.820 -0.065 0.000 1.897 350 A HA 0.388 4.708 4.320 -0.000 0.000 0.215 350 A C 2.606 180.132 177.584 -0.097 0.000 1.181 350 A CA 3.273 55.295 52.037 -0.024 0.000 0.620 350 A CB -0.439 18.586 19.000 0.041 0.000 0.821 350 A HN 1.620 nan 8.150 nan 0.000 0.443 351 V N -4.926 114.835 119.914 -0.255 0.000 3.565 351 V HA 0.673 4.793 4.120 -0.000 0.000 0.260 351 V C 0.747 176.578 176.094 -0.437 0.000 1.231 351 V CA 0.438 62.494 62.300 -0.407 0.000 1.100 351 V CB -0.555 30.772 31.823 -0.826 0.000 0.807 351 V HN 0.712 nan 8.190 nan 0.000 0.454 352 A N 1.499 124.061 122.820 -0.431 0.000 2.435 352 A HA 0.910 5.230 4.320 -0.000 0.000 0.304 352 A C -3.073 174.439 177.584 -0.120 0.000 1.064 352 A CA -1.978 49.887 52.037 -0.286 0.000 0.727 352 A CB 1.459 20.198 19.000 -0.436 0.000 1.284 352 A HN 0.188 nan 8.150 nan 0.000 0.415 353 P HA 0.172 nan 4.420 nan 0.000 0.274 353 P C 0.216 177.512 177.300 -0.006 0.000 1.246 353 P CA -0.011 63.062 63.100 -0.045 0.000 0.795 353 P CB 0.807 32.480 31.700 -0.044 0.000 1.006 354 E N 0.492 120.656 120.200 -0.059 0.000 2.209 354 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 354 E C 1.978 178.554 176.600 -0.041 0.000 0.993 354 E CA 1.750 58.113 56.400 -0.061 0.000 0.819 354 E CB -0.272 29.355 29.700 -0.122 0.000 0.745 354 E HN 0.546 nan 8.360 nan 0.000 0.477 355 S N 0.784 116.462 115.700 -0.036 0.000 2.374 355 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 355 S C 1.874 176.492 174.600 0.031 0.000 1.037 355 S CA 1.139 59.329 58.200 -0.017 0.000 1.024 355 S CB -0.547 62.649 63.200 -0.006 0.000 0.861 355 S HN 0.339 nan 8.310 nan 0.000 0.456 356 F N 1.754 121.683 119.950 -0.034 0.000 2.179 356 F HA 0.253 4.780 4.527 -0.000 0.000 0.292 356 F C 2.436 178.240 175.800 0.007 0.000 1.089 356 F CA 1.029 59.029 58.000 0.000 0.000 1.295 356 F CB -0.297 38.726 39.000 0.039 0.000 1.041 356 F HN 0.082 nan 8.300 nan 0.000 0.487 357 M N 0.165 119.852 119.600 0.144 0.000 2.106 357 M HA -0.251 4.229 4.480 -0.000 0.000 0.259 357 M C 2.383 178.670 176.300 -0.022 0.000 1.068 357 M CA 2.164 57.498 55.300 0.056 0.000 1.100 357 M CB -0.772 31.835 32.600 0.011 0.000 1.351 357 M HN 0.342 nan 8.290 nan 0.000 0.404 358 S N -0.120 115.546 115.700 -0.058 0.000 2.399 358 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 358 S C 1.734 176.275 174.600 -0.097 0.000 1.022 358 S CA 1.038 59.194 58.200 -0.072 0.000 0.983 358 S CB -0.486 62.667 63.200 -0.080 0.000 0.803 358 S HN 0.589 nan 8.310 nan 0.000 0.480 359 Q N -0.923 118.779 119.800 -0.164 0.000 2.408 359 Q HA 0.245 4.585 4.340 -0.000 0.000 0.205 359 Q C 1.398 177.247 176.000 -0.251 0.000 0.919 359 Q CA 0.166 55.842 55.803 -0.212 0.000 0.932 359 Q CB -0.167 28.419 28.738 -0.253 0.000 1.058 359 Q HN 0.624 nan 8.270 nan 0.000 0.517 360 F N 1.203 120.897 119.950 -0.426 0.000 2.234 360 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 360 F C 2.041 177.728 175.800 -0.189 0.000 1.087 360 F CA 1.407 59.180 58.000 -0.378 0.000 1.340 360 F CB -0.319 38.493 39.000 -0.314 0.000 1.031 360 F HN 0.043 nan 8.300 nan 0.000 0.500 361 G N -0.957 107.802 108.800 -0.069 0.000 2.442 361 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 361 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 361 G C 1.681 176.496 174.900 -0.142 0.000 1.141 361 G CA 1.504 46.563 45.100 -0.070 0.000 0.763 361 G HN 0.369 nan 8.290 nan 0.000 0.554 362 T N 0.680 115.131 114.554 -0.173 0.000 2.777 362 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 362 T C 2.581 177.140 174.700 -0.235 0.000 1.040 362 T CA 1.081 63.080 62.100 -0.170 0.000 1.141 362 T CB -0.227 68.547 68.868 -0.157 0.000 0.868 362 T HN 0.076 nan 8.240 nan 0.000 0.444 363 V N 1.651 121.347 119.914 -0.363 0.000 2.332 363 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 363 V C 2.481 178.315 176.094 -0.433 0.000 1.055 363 V CA 1.858 63.873 62.300 -0.475 0.000 1.038 363 V CB -0.632 30.764 31.823 -0.712 0.000 0.651 363 V HN 0.391 nan 8.190 nan 0.000 0.450 364 M N 0.234 119.579 119.600 -0.424 0.000 2.117 364 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 364 M C 1.977 178.284 176.300 0.010 0.000 1.065 364 M CA 1.724 56.935 55.300 -0.148 0.000 1.114 364 M CB -0.736 31.797 32.600 -0.110 0.000 1.361 364 M HN 0.390 nan 8.290 nan 0.000 0.408 365 E N -0.280 119.888 120.200 -0.053 0.000 2.058 365 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 365 E C 2.069 178.644 176.600 -0.042 0.000 0.997 365 E CA 1.787 58.172 56.400 -0.026 0.000 0.801 365 E CB -0.371 29.300 29.700 -0.048 0.000 0.746 365 E HN 0.555 nan 8.360 nan 0.000 0.450 366 I N 0.359 120.875 120.570 -0.090 0.000 2.264 366 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 366 I C 2.202 178.269 176.117 -0.083 0.000 1.111 366 I CA 0.898 62.133 61.300 -0.108 0.000 1.382 366 I CB -0.141 37.763 38.000 -0.160 0.000 1.060 366 I HN 0.092 nan 8.210 nan 0.000 0.418 367 F N 1.080 120.910 119.950 -0.201 0.000 2.146 367 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 367 F C 2.187 177.990 175.800 0.005 0.000 1.096 367 F CA 1.563 59.489 58.000 -0.124 0.000 1.275 367 F CB -0.204 38.758 39.000 -0.064 0.000 1.008 367 F HN -0.127 nan 8.300 nan 0.000 0.480 368 L N -0.305 120.930 121.223 0.019 0.000 2.083 368 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 368 L C 2.356 179.139 176.870 -0.146 0.000 1.083 368 L CA 1.608 56.413 54.840 -0.059 0.000 0.752 368 L CB -1.047 41.043 42.059 0.052 0.000 0.899 368 L HN 0.289 nan 8.230 nan 0.000 0.433 369 Q N -0.548 119.180 119.800 -0.120 0.000 2.049 369 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 369 Q C 2.218 178.126 176.000 -0.154 0.000 0.971 369 Q CA 2.158 57.892 55.803 -0.114 0.000 0.833 369 Q CB -0.105 28.582 28.738 -0.086 0.000 0.896 369 Q HN 0.599 nan 8.270 nan 0.000 0.434 370 T N -2.443 111.997 114.554 -0.190 0.000 3.035 370 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 370 T C 0.696 175.241 174.700 -0.258 0.000 1.078 370 T CA -0.183 61.808 62.100 -0.181 0.000 1.132 370 T CB 0.240 69.023 68.868 -0.141 0.000 0.900 370 T HN 0.062 nan 8.240 nan 0.000 0.480 371 R N 1.685 121.883 120.500 -0.504 0.000 3.610 371 R HA -0.132 4.208 4.340 -0.000 0.000 0.274 371 R C -0.502 175.604 176.300 -0.324 0.000 1.123 371 R CA 0.588 56.234 56.100 -0.756 0.000 0.747 371 R CB -2.832 27.203 30.300 -0.441 0.000 1.149 371 R HN 0.590 nan 8.270 nan 0.000 0.471 372 N N 0.663 119.273 118.700 -0.150 0.000 2.501 372 N HA 0.231 4.971 4.740 -0.000 0.000 0.245 372 N C -1.722 173.922 175.510 0.223 0.000 0.974 372 N CA -2.342 50.737 53.050 0.048 0.000 0.941 372 N CB 1.422 39.897 38.487 -0.020 0.000 1.122 372 N HN -0.149 nan 8.380 nan 0.000 0.507 373 P HA -0.123 nan 4.420 nan 0.000 0.217 373 P C 1.081 178.406 177.300 0.042 0.000 1.150 373 P CA 1.063 64.336 63.100 0.289 0.000 0.832 373 P CB 0.522 32.437 31.700 0.359 0.000 0.787 374 Q N 0.019 119.855 119.800 0.060 0.000 2.083 374 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 374 Q C 2.080 178.047 176.000 -0.054 0.000 0.969 374 Q CA 1.795 57.611 55.803 0.021 0.000 0.838 374 Q CB -1.252 27.509 28.738 0.038 0.000 0.900 374 Q HN 0.092 nan 8.270 nan 0.000 0.436 375 A N 0.329 123.106 122.820 -0.072 0.000 1.902 375 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 375 A C 2.285 179.731 177.584 -0.230 0.000 1.181 375 A CA 1.913 53.881 52.037 -0.115 0.000 0.623 375 A CB -1.218 17.725 19.000 -0.095 0.000 0.818 375 A HN 0.508 nan 8.150 nan 0.000 0.443 376 A N -0.141 122.446 122.820 -0.389 0.000 1.877 376 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 376 A C 2.536 179.688 177.584 -0.719 0.000 1.186 376 A CA 2.196 53.734 52.037 -0.832 0.000 0.620 376 A CB -1.111 16.883 19.000 -1.678 0.000 0.822 376 A HN 1.090 nan 8.150 nan 0.000 0.443 377 A N 0.355 122.873 122.820 -0.504 0.000 1.883 377 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 377 A C 1.914 179.520 177.584 0.036 0.000 1.186 377 A CA 2.004 54.057 52.037 0.026 0.000 0.624 377 A CB -0.716 18.405 19.000 0.202 0.000 0.822 377 A HN 0.545 nan 8.150 nan 0.000 0.444 378 N N 0.432 119.111 118.700 -0.036 0.000 2.166 378 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 378 N C 1.843 177.318 175.510 -0.058 0.000 1.019 378 N CA 1.590 54.629 53.050 -0.019 0.000 0.856 378 N CB -0.631 37.836 38.487 -0.033 0.000 0.993 378 N HN 0.486 nan 8.380 nan 0.000 0.426 379 A N 0.933 123.673 122.820 -0.135 0.000 1.877 379 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 379 A C 2.356 179.838 177.584 -0.171 0.000 1.186 379 A CA 2.016 53.953 52.037 -0.167 0.000 0.620 379 A CB -0.998 17.857 19.000 -0.241 0.000 0.822 379 A HN 0.307 nan 8.150 nan 0.000 0.443 380 A N -1.148 121.557 122.820 -0.192 0.000 1.908 380 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 380 A C 2.153 179.603 177.584 -0.223 0.000 1.181 380 A CA 2.200 54.080 52.037 -0.262 0.000 0.627 380 A CB -0.510 18.299 19.000 -0.319 0.000 0.818 380 A HN 0.533 nan 8.150 nan 0.000 0.445 381 Q N -0.269 119.511 119.800 -0.034 0.000 2.119 381 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 381 Q C 2.078 178.116 176.000 0.063 0.000 0.972 381 Q CA 1.958 57.828 55.803 0.111 0.000 0.847 381 Q CB -0.619 28.217 28.738 0.163 0.000 0.903 381 Q HN 0.565 nan 8.270 nan 0.000 0.433 382 A N 0.111 122.936 122.820 0.008 0.000 1.883 382 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 382 A C 2.115 179.700 177.584 0.002 0.000 1.186 382 A CA 1.619 53.654 52.037 -0.003 0.000 0.624 382 A CB -0.775 18.204 19.000 -0.035 0.000 0.822 382 A HN 0.461 nan 8.150 nan 0.000 0.444 383 I N -0.258 120.297 120.570 -0.025 0.000 2.179 383 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 383 I C 2.988 179.190 176.117 0.141 0.000 1.088 383 I CA 1.036 62.328 61.300 -0.013 0.000 1.357 383 I CB -0.372 37.520 38.000 -0.179 0.000 1.051 383 I HN 0.349 nan 8.210 nan 0.000 0.409 384 A N 0.622 123.592 122.820 0.250 0.000 1.892 384 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 384 A C 1.973 179.651 177.584 0.156 0.000 1.188 384 A CA 2.327 54.535 52.037 0.285 0.000 0.631 384 A CB -0.698 18.468 19.000 0.277 0.000 0.822 384 A HN 0.370 nan 8.150 nan 0.000 0.447 385 D N -0.575 119.891 120.400 0.110 0.000 2.117 385 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 385 D C 2.210 178.541 176.300 0.052 0.000 0.987 385 D CA 1.572 55.613 54.000 0.069 0.000 0.829 385 D CB -0.463 40.367 40.800 0.051 0.000 0.961 385 D HN 0.652 nan 8.370 nan 0.000 0.460 386 Q N 0.064 119.891 119.800 0.046 0.000 2.119 386 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 386 Q C 2.241 178.261 176.000 0.034 0.000 0.972 386 Q CA 1.156 56.975 55.803 0.027 0.000 0.847 386 Q CB 0.129 28.871 28.738 0.007 0.000 0.903 386 Q HN 0.333 nan 8.270 nan 0.000 0.433 387 V N -3.530 116.422 119.914 0.064 0.000 3.608 387 V HA 0.362 4.482 4.120 -0.000 0.000 0.269 387 V C 0.956 177.084 176.094 0.057 0.000 1.245 387 V CA 0.559 62.897 62.300 0.063 0.000 1.138 387 V CB -0.396 31.492 31.823 0.107 0.000 0.841 387 V HN 0.359 nan 8.190 nan 0.000 0.451 388 G N 1.114 109.949 108.800 0.059 0.000 2.298 388 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 388 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 388 G C -0.326 174.603 174.900 0.048 0.000 1.075 388 G CA 0.364 45.491 45.100 0.045 0.000 0.960 388 G HN 0.856 nan 8.290 nan 0.000 0.502 389 L N 0.128 121.392 121.223 0.067 0.000 2.559 389 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 389 L C 1.602 178.486 176.870 0.023 0.000 1.205 389 L CA 2.245 57.115 54.840 0.049 0.000 0.907 389 L CB 0.533 42.615 42.059 0.039 0.000 1.153 389 L HN 1.600 nan 8.230 nan 0.000 0.490 390 G N 3.852 112.665 108.800 0.022 0.000 2.259 390 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 390 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 390 G C 1.236 176.151 174.900 0.025 0.000 1.001 390 G CA 0.467 45.577 45.100 0.017 0.000 0.627 390 G HN 0.830 nan 8.290 nan 0.000 0.501 391 R N 0.789 121.305 120.500 0.027 0.000 2.096 391 R HA 0.235 4.575 4.340 -0.000 0.000 0.235 391 R C 1.619 177.949 176.300 0.051 0.000 1.127 391 R CA 1.008 57.127 56.100 0.033 0.000 0.968 391 R CB -0.496 29.821 30.300 0.028 0.000 0.861 391 R HN 0.429 nan 8.270 nan 0.000 0.440 392 L N 0.000 121.252 121.223 0.048 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.889 54.840 0.081 0.000 0.813 392 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502