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 2pvm_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.406 176.300 0.177 0.000 1.140 6 M CA 0.000 55.370 55.300 0.117 0.000 0.988 6 M CB 0.000 32.644 32.600 0.073 0.000 1.302 7 S N 3.023 118.847 115.700 0.208 0.000 2.565 7 S HA 0.907 5.416 4.470 0.065 0.000 0.290 7 S C -0.578 174.157 174.600 0.225 0.000 1.150 7 S CA -0.338 58.026 58.200 0.273 0.000 1.058 7 S CB 1.456 64.867 63.200 0.351 0.000 1.032 7 S HN 0.661 nan 8.310 nan 0.000 0.510 8 K N 1.642 122.182 120.400 0.233 0.000 2.536 8 K HA 0.779 5.139 4.320 0.065 0.000 0.269 8 K C -0.793 175.915 176.600 0.180 0.000 0.965 8 K CA -1.077 55.358 56.287 0.248 0.000 0.860 8 K CB 1.254 33.883 32.500 0.215 0.000 1.423 8 K HN 0.575 nan 8.250 nan 0.000 0.438 9 A N 1.609 124.484 122.820 0.092 0.000 2.483 9 A HA 0.137 4.496 4.320 0.065 0.000 0.238 9 A C 0.414 178.035 177.584 0.062 0.000 1.070 9 A CA -0.223 51.777 52.037 -0.061 0.000 0.770 9 A CB 0.035 18.806 19.000 -0.381 0.000 1.008 9 A HN 0.847 nan 8.150 nan 0.000 0.497 10 R N 0.094 120.624 120.500 0.050 0.000 2.276 10 R HA 0.154 4.534 4.340 0.065 0.000 0.196 10 R C 0.099 176.393 176.300 -0.010 0.000 0.961 10 R CA 1.005 57.126 56.100 0.035 0.000 1.024 10 R CB -0.119 30.197 30.300 0.028 0.000 0.940 10 R HN 0.719 nan 8.270 nan 0.000 0.480 11 V N -5.124 114.772 119.914 -0.031 0.000 3.114 11 V HA 0.312 4.471 4.120 0.065 0.000 0.308 11 V C -0.690 175.385 176.094 -0.032 0.000 1.168 11 V CA -1.376 60.806 62.300 -0.196 0.000 1.015 11 V CB 1.390 32.901 31.823 -0.520 0.000 1.050 11 V HN 0.324 nan 8.190 nan 0.000 0.433 12 Y N -0.043 120.300 120.300 0.072 0.000 3.978 12 Y HA -0.288 4.302 4.550 0.066 0.000 0.219 12 Y C 1.720 177.808 175.900 0.314 0.000 1.153 12 Y CA 0.855 59.016 58.100 0.101 0.000 1.718 12 Y CB -2.156 36.219 38.460 -0.142 0.000 1.541 12 Y HN 1.080 nan 8.280 nan 0.000 0.640 13 A N 0.321 123.376 122.820 0.391 0.000 1.930 13 A HA -0.156 4.203 4.320 0.065 0.000 0.217 13 A C 1.855 179.670 177.584 0.386 0.000 1.175 13 A CA 1.769 54.080 52.037 0.457 0.000 0.627 13 A CB -0.309 18.880 19.000 0.314 0.000 0.815 13 A HN 0.506 nan 8.150 nan 0.000 0.443 14 D N -0.807 119.755 120.400 0.269 0.000 2.388 14 D HA 0.153 4.832 4.640 0.065 0.000 0.221 14 D C 1.117 177.529 176.300 0.186 0.000 1.133 14 D CA 0.277 54.393 54.000 0.193 0.000 0.831 14 D CB -0.550 40.333 40.800 0.138 0.000 0.962 14 D HN 0.136 nan 8.370 nan 0.000 0.502 15 V N 1.003 121.059 119.914 0.236 0.000 2.287 15 V HA -0.267 3.892 4.120 0.065 0.000 0.248 15 V C 1.969 178.166 176.094 0.172 0.000 1.053 15 V CA 1.784 64.190 62.300 0.177 0.000 1.027 15 V CB -0.541 31.390 31.823 0.179 0.000 0.646 15 V HN 0.342 nan 8.190 nan 0.000 0.447 16 N N -0.325 118.507 118.700 0.220 0.000 2.494 16 N HA -0.027 4.752 4.740 0.065 0.000 0.182 16 N C 1.598 177.245 175.510 0.228 0.000 1.076 16 N CA 0.707 53.918 53.050 0.268 0.000 0.908 16 N CB 0.284 38.841 38.487 0.117 0.000 0.967 16 N HN 0.367 nan 8.380 nan 0.000 0.449 17 V N 1.047 121.053 119.914 0.153 0.000 2.488 17 V HA -0.055 4.105 4.120 0.065 0.000 0.246 17 V C 2.116 178.300 176.094 0.151 0.000 1.046 17 V CA 1.037 63.416 62.300 0.131 0.000 1.053 17 V CB -0.165 31.711 31.823 0.088 0.000 0.679 17 V HN 0.211 nan 8.190 nan 0.000 0.458 18 L N -0.996 120.305 121.223 0.129 0.000 2.446 18 L HA 0.098 4.477 4.340 0.065 0.000 0.219 18 L C 1.325 178.247 176.870 0.087 0.000 1.116 18 L CA 0.434 55.332 54.840 0.096 0.000 0.844 18 L CB -0.202 41.898 42.059 0.070 0.000 0.970 18 L HN 0.202 nan 8.230 nan 0.000 0.457 19 R N 0.310 120.879 120.500 0.116 0.000 2.543 19 R HA 0.315 4.695 4.340 0.065 0.000 0.268 19 R C -2.168 174.217 176.300 0.141 0.000 1.067 19 R CA -1.857 54.284 56.100 0.068 0.000 1.142 19 R CB -0.054 30.213 30.300 -0.055 0.000 1.110 19 R HN -0.187 nan 8.270 nan 0.000 0.549 20 P HA 0.001 nan 4.420 nan 0.000 0.267 20 P C -0.048 177.220 177.300 -0.053 0.000 1.200 20 P CA 0.133 63.248 63.100 0.025 0.000 0.772 20 P CB 0.561 32.260 31.700 -0.002 0.000 0.855 21 K N 2.146 122.435 120.400 -0.184 0.000 2.211 21 K HA -0.180 4.179 4.320 0.065 0.000 0.204 21 K C 1.616 177.631 176.600 -0.975 0.000 1.047 21 K CA 1.278 57.150 56.287 -0.691 0.000 0.935 21 K CB -0.074 32.142 32.500 -0.473 0.000 0.728 21 K HN 0.606 nan 8.250 nan 0.000 0.452 22 E N 0.650 120.570 120.200 -0.467 0.000 2.204 22 E HA -0.243 4.146 4.350 0.065 0.000 0.195 22 E C 1.866 178.295 176.600 -0.285 0.000 0.990 22 E CA 1.059 57.244 56.400 -0.359 0.000 0.821 22 E CB -0.630 28.962 29.700 -0.181 0.000 0.750 22 E HN 0.454 nan 8.360 nan 0.000 0.477 23 Y N 2.180 122.301 120.300 -0.297 0.000 2.165 23 Y HA -0.222 4.366 4.550 0.065 0.000 0.286 23 Y C 2.019 177.847 175.900 -0.119 0.000 1.155 23 Y CA 2.258 60.301 58.100 -0.094 0.000 1.164 23 Y CB -0.276 38.215 38.460 0.052 0.000 0.978 23 Y HN 0.279 nan 8.280 nan 0.000 0.513 24 W N -1.185 119.948 121.300 -0.278 0.000 3.058 24 W HA 0.243 4.942 4.660 0.065 0.000 0.306 24 W C 0.044 176.154 176.519 -0.683 0.000 1.188 24 W CA 0.285 57.061 57.345 -0.949 0.000 1.651 24 W CB -0.541 28.612 29.460 -0.513 0.000 1.051 24 W HN 0.056 nan 8.180 nan 0.000 0.592 25 D N 2.462 122.406 120.400 -0.760 0.000 2.688 25 D HA -0.048 4.631 4.640 0.065 0.000 0.228 25 D C 1.408 177.490 176.300 -0.364 0.000 1.116 25 D CA -0.434 53.201 54.000 -0.609 0.000 1.023 25 D CB -0.712 39.581 40.800 -0.846 0.000 1.100 25 D HN 0.276 nan 8.370 nan 0.000 0.487 26 Y N 0.086 120.279 120.300 -0.177 0.000 2.315 26 Y HA -0.101 4.488 4.550 0.065 0.000 0.288 26 Y C 1.539 177.415 175.900 -0.040 0.000 1.154 26 Y CA 0.996 59.056 58.100 -0.066 0.000 1.229 26 Y CB -0.591 37.924 38.460 0.092 0.000 0.980 26 Y HN 0.176 nan 8.280 nan 0.000 0.540 27 E N 0.726 120.750 120.200 -0.293 0.000 2.268 27 E HA -0.085 4.304 4.350 0.065 0.000 0.195 27 E C 2.159 178.709 176.600 -0.084 0.000 0.995 27 E CA 0.689 57.015 56.400 -0.123 0.000 0.836 27 E CB -0.153 29.415 29.700 -0.220 0.000 0.763 27 E HN 0.675 nan 8.360 nan 0.000 0.491 28 A N 0.968 123.708 122.820 -0.133 0.000 2.208 28 A HA 0.014 4.374 4.320 0.065 0.000 0.209 28 A C 0.999 178.536 177.584 -0.079 0.000 1.161 28 A CA -0.143 51.825 52.037 -0.115 0.000 0.782 28 A CB -0.171 18.728 19.000 -0.169 0.000 0.816 28 A HN 0.173 nan 8.150 nan 0.000 0.477 29 L N 0.593 121.785 121.223 -0.051 0.000 2.485 29 L HA 0.270 4.650 4.340 0.065 0.000 0.275 29 L C -0.314 176.526 176.870 -0.050 0.000 1.207 29 L CA 1.141 55.954 54.840 -0.045 0.000 0.855 29 L CB 0.523 42.574 42.059 -0.014 0.000 1.114 29 L HN 0.056 nan 8.230 nan 0.000 0.485 30 T N 5.007 119.519 114.554 -0.070 0.000 2.842 30 T HA 0.368 4.757 4.350 0.065 0.000 0.308 30 T C -0.364 174.249 174.700 -0.145 0.000 1.041 30 T CA -0.440 61.614 62.100 -0.076 0.000 0.964 30 T CB 0.684 69.521 68.868 -0.051 0.000 0.972 30 T HN 0.435 nan 8.240 nan 0.000 0.460 31 V N 4.990 124.764 119.914 -0.234 0.000 2.599 31 V HA 0.069 4.228 4.120 0.065 0.000 0.300 31 V C 0.386 176.159 176.094 -0.535 0.000 1.034 31 V CA -0.060 61.952 62.300 -0.479 0.000 1.115 31 V CB 0.403 31.723 31.823 -0.839 0.000 0.934 31 V HN 0.702 nan 8.190 nan 0.000 0.485 32 Q N 4.331 123.874 119.800 -0.429 0.000 2.398 32 Q HA 0.261 4.641 4.340 0.065 0.000 0.251 32 Q C -0.800 175.051 176.000 -0.248 0.000 0.999 32 Q CA -0.135 55.520 55.803 -0.246 0.000 0.874 32 Q CB 1.033 29.701 28.738 -0.118 0.000 1.215 32 Q HN 0.717 nan 8.270 nan 0.000 0.470 33 W N 1.545 122.852 121.300 0.010 0.000 2.238 33 W HA 0.449 5.149 4.660 0.066 0.000 0.321 33 W C 1.197 177.731 176.519 0.026 0.000 1.293 33 W CA -0.339 57.016 57.345 0.016 0.000 1.204 33 W CB 0.667 30.137 29.460 0.018 0.000 1.167 33 W HN 0.620 nan 8.180 nan 0.000 0.553 34 G N 1.209 110.174 108.800 0.274 0.000 2.510 34 G HA2 0.261 4.261 3.960 0.065 0.000 0.280 34 G HA3 0.261 4.261 3.960 0.065 0.000 0.280 34 G C -0.712 174.302 174.900 0.190 0.000 1.386 34 G CA -0.747 44.472 45.100 0.199 0.000 1.047 34 G HN 0.365 nan 8.290 nan 0.000 0.527 35 E N 0.157 120.439 120.200 0.136 0.000 2.130 35 E HA 0.078 4.467 4.350 0.065 0.000 0.284 35 E C 0.946 177.600 176.600 0.091 0.000 1.018 35 E CA -0.195 56.250 56.400 0.074 0.000 0.817 35 E CB 1.826 31.527 29.700 0.001 0.000 1.078 35 E HN 0.640 nan 8.360 nan 0.000 0.396 36 Q N 2.706 122.565 119.800 0.099 0.000 2.135 36 Q HA -0.187 4.192 4.340 0.065 0.000 0.204 36 Q C 0.368 176.408 176.000 0.065 0.000 0.981 36 Q CA 1.373 57.248 55.803 0.119 0.000 0.856 36 Q CB 0.339 29.115 28.738 0.062 0.000 0.902 36 Q HN 0.408 nan 8.270 nan 0.000 0.425 37 D N 0.508 120.905 120.400 -0.004 0.000 2.371 37 D HA -0.102 4.578 4.640 0.065 0.000 0.221 37 D C 0.824 177.051 176.300 -0.122 0.000 0.986 37 D CA 0.541 54.516 54.000 -0.042 0.000 0.899 37 D CB -0.060 40.716 40.800 -0.041 0.000 0.902 37 D HN 0.299 nan 8.370 nan 0.000 0.530 38 D N -0.438 119.811 120.400 -0.251 0.000 2.312 38 D HA -0.090 4.589 4.640 0.065 0.000 0.211 38 D C -0.084 175.782 176.300 -0.722 0.000 0.964 38 D CA 0.685 54.358 54.000 -0.545 0.000 0.877 38 D CB 0.225 40.523 40.800 -0.835 0.000 0.924 38 D HN 0.308 nan 8.370 nan 0.000 0.515 39 Y N 0.463 120.768 120.300 0.008 0.000 2.350 39 Y HA 0.421 5.011 4.550 0.066 0.000 0.338 39 Y C 0.193 176.090 175.900 -0.005 0.000 0.961 39 Y CA -0.884 57.221 58.100 0.009 0.000 1.100 39 Y CB 1.521 39.993 38.460 0.020 0.000 1.179 39 Y HN -0.339 nan 8.280 nan 0.000 0.454 40 E N 1.806 122.081 120.200 0.124 0.000 2.199 40 E HA 0.512 4.901 4.350 0.065 0.000 0.269 40 E C -1.150 175.483 176.600 0.054 0.000 0.899 40 E CA -1.017 55.417 56.400 0.056 0.000 0.772 40 E CB 2.467 32.181 29.700 0.024 0.000 1.155 40 E HN 0.345 nan 8.360 nan 0.000 0.408 41 V N 3.796 123.711 119.914 0.001 0.000 2.572 41 V HA -0.029 4.130 4.120 0.065 0.000 0.291 41 V C 0.893 177.015 176.094 0.047 0.000 1.039 41 V CA 0.290 62.586 62.300 -0.006 0.000 1.055 41 V CB 1.195 32.916 31.823 -0.169 0.000 0.969 41 V HN 0.640 nan 8.190 nan 0.000 0.482 42 V N 4.755 124.728 119.914 0.099 0.000 2.788 42 V HA 0.284 4.443 4.120 0.065 0.000 0.241 42 V C 0.715 176.881 176.094 0.120 0.000 1.083 42 V CA 0.765 63.117 62.300 0.087 0.000 1.103 42 V CB 0.071 31.933 31.823 0.066 0.000 0.800 42 V HN 0.905 nan 8.190 nan 0.000 0.476 43 R N 0.272 120.888 120.500 0.194 0.000 2.725 43 R HA 0.243 4.622 4.340 0.065 0.000 0.254 43 R C -1.173 175.295 176.300 0.279 0.000 1.076 43 R CA -0.653 55.573 56.100 0.211 0.000 0.940 43 R CB 1.240 31.617 30.300 0.128 0.000 1.260 43 R HN 0.143 nan 8.270 nan 0.000 0.466 44 K N 2.450 122.991 120.400 0.234 0.000 2.368 44 K HA 0.173 4.533 4.320 0.065 0.000 0.282 44 K C 0.594 177.145 176.600 -0.082 0.000 1.035 44 K CA 0.106 56.336 56.287 -0.096 0.000 0.973 44 K CB 1.013 33.386 32.500 -0.212 0.000 0.957 44 K HN 0.454 nan 8.250 nan 0.000 0.474 45 V N 0.374 120.208 119.914 -0.134 0.000 3.604 45 V HA 0.470 4.629 4.120 0.065 0.000 0.277 45 V C 0.528 176.573 176.094 -0.081 0.000 1.399 45 V CA 0.487 62.759 62.300 -0.046 0.000 1.034 45 V CB 0.182 32.025 31.823 0.033 0.000 0.824 45 V HN 0.823 nan 8.190 nan 0.000 0.439 46 G N 0.719 109.421 108.800 -0.163 0.000 2.430 46 G HA2 0.704 4.704 3.960 0.065 0.000 0.300 46 G HA3 0.704 4.704 3.960 0.065 0.000 0.300 46 G C -1.684 173.111 174.900 -0.176 0.000 1.330 46 G CA -0.378 44.644 45.100 -0.131 0.000 0.813 46 G HN 0.735 nan 8.290 nan 0.000 0.487 47 R N -1.645 118.782 120.500 -0.121 0.000 2.728 47 R HA 0.884 5.263 4.340 0.065 0.000 0.274 47 R C -0.117 176.133 176.300 -0.085 0.000 1.030 47 R CA -0.223 55.814 56.100 -0.105 0.000 0.876 47 R CB 0.817 31.057 30.300 -0.100 0.000 1.259 47 R HN 1.827 nan 8.270 nan 0.000 0.468 48 G N -0.395 108.365 108.800 -0.066 0.000 2.749 48 G HA2 0.377 4.376 3.960 0.065 0.000 0.300 48 G HA3 0.377 4.376 3.960 0.065 0.000 0.300 48 G C -0.768 174.060 174.900 -0.120 0.000 1.352 48 G CA -0.548 44.503 45.100 -0.083 0.000 0.789 48 G HN 0.683 nan 8.290 nan 0.000 0.509 49 K N -1.476 118.779 120.400 -0.242 0.000 2.366 49 K HA 0.107 4.466 4.320 0.065 0.000 0.198 49 K C 0.611 176.949 176.600 -0.437 0.000 1.044 49 K CA 1.118 57.174 56.287 -0.386 0.000 0.973 49 K CB -0.059 32.100 32.500 -0.569 0.000 0.767 49 K HN 0.416 nan 8.250 nan 0.000 0.475 50 Y N 1.214 121.518 120.300 0.007 0.000 2.442 50 Y HA 0.190 4.779 4.550 0.065 0.000 0.250 50 Y C 0.612 176.539 175.900 0.045 0.000 1.113 50 Y CA -0.139 57.977 58.100 0.026 0.000 1.273 50 Y CB 0.902 39.377 38.460 0.025 0.000 1.138 50 Y HN 0.233 nan 8.280 nan 0.000 0.522 51 S N -1.381 114.406 115.700 0.144 0.000 2.643 51 S HA 0.442 4.952 4.470 0.065 0.000 0.266 51 S C -1.395 173.249 174.600 0.074 0.000 1.130 51 S CA -1.237 57.043 58.200 0.134 0.000 0.817 51 S CB 2.031 65.335 63.200 0.173 0.000 1.107 51 S HN 0.083 nan 8.310 nan 0.000 0.471 52 E N 0.392 120.654 120.200 0.105 0.000 2.187 52 E HA 0.643 5.032 4.350 0.065 0.000 0.268 52 E C -1.254 175.317 176.600 -0.050 0.000 0.896 52 E CA -1.000 55.387 56.400 -0.022 0.000 0.766 52 E CB 2.208 31.941 29.700 0.055 0.000 1.142 52 E HN 0.477 nan 8.360 nan 0.000 0.408 53 V N 3.706 123.445 119.914 -0.291 0.000 2.513 53 V HA 0.503 4.662 4.120 0.065 0.000 0.299 53 V C -0.790 175.053 176.094 -0.418 0.000 1.035 53 V CA -0.634 61.578 62.300 -0.147 0.000 0.889 53 V CB 0.518 32.312 31.823 -0.049 0.000 0.988 53 V HN 0.502 nan 8.190 nan 0.000 0.440 54 F N 0.972 120.984 119.950 0.104 0.000 2.588 54 F HA 0.507 5.074 4.527 0.065 0.000 0.314 54 F C 0.135 176.019 175.800 0.139 0.000 1.069 54 F CA -0.950 57.113 58.000 0.106 0.000 0.931 54 F CB 1.681 40.735 39.000 0.091 0.000 1.260 54 F HN 0.474 nan 8.300 nan 0.000 0.465 55 E N 0.824 121.220 120.200 0.328 0.000 2.259 55 E HA 0.596 4.985 4.350 0.065 0.000 0.281 55 E C -0.300 176.430 176.600 0.216 0.000 1.027 55 E CA -0.233 56.337 56.400 0.284 0.000 0.838 55 E CB 1.087 30.926 29.700 0.232 0.000 1.066 55 E HN 0.858 nan 8.360 nan 0.000 0.401 56 G N 3.434 112.338 108.800 0.174 0.000 3.105 56 G HA2 0.609 4.608 3.960 0.065 0.000 0.277 56 G HA3 0.609 4.608 3.960 0.065 0.000 0.277 56 G C -1.414 173.541 174.900 0.092 0.000 1.375 56 G CA -0.737 44.443 45.100 0.134 0.000 0.962 56 G HN 0.606 nan 8.290 nan 0.000 0.541 57 I N 0.173 120.810 120.570 0.111 0.000 2.656 57 I HA 0.383 4.592 4.170 0.065 0.000 0.292 57 I C -1.255 174.947 176.117 0.142 0.000 1.144 57 I CA -1.046 60.309 61.300 0.090 0.000 1.038 57 I CB 2.254 40.275 38.000 0.035 0.000 1.244 57 I HN 0.438 nan 8.210 nan 0.000 0.420 58 N N 6.337 125.123 118.700 0.144 0.000 2.401 58 N HA 0.075 4.854 4.740 0.065 0.000 0.255 58 N C 0.995 176.494 175.510 -0.019 0.000 1.110 58 N CA -0.077 53.027 53.050 0.090 0.000 0.949 58 N CB 1.640 40.209 38.487 0.137 0.000 1.110 58 N HN 0.616 nan 8.380 nan 0.000 0.490 59 V N 1.828 121.689 119.914 -0.088 0.000 2.720 59 V HA -0.127 4.032 4.120 0.065 0.000 0.256 59 V C 1.705 177.760 176.094 -0.065 0.000 1.082 59 V CA 1.104 63.362 62.300 -0.069 0.000 1.101 59 V CB -0.429 31.344 31.823 -0.084 0.000 0.693 59 V HN 0.511 nan 8.190 nan 0.000 0.479 60 N N 2.947 121.596 118.700 -0.086 0.000 2.083 60 N HA -0.118 4.661 4.740 0.065 0.000 0.190 60 N C 1.543 177.037 175.510 -0.027 0.000 1.047 60 N CA 2.155 55.170 53.050 -0.059 0.000 0.845 60 N CB -0.465 37.980 38.487 -0.070 0.000 1.025 60 N HN 0.844 nan 8.380 nan 0.000 0.428 61 N N 0.254 118.947 118.700 -0.012 0.000 2.280 61 N HA 0.044 4.823 4.740 0.065 0.000 0.192 61 N C -0.347 175.168 175.510 0.009 0.000 1.109 61 N CA -0.018 53.035 53.050 0.005 0.000 0.855 61 N CB -0.262 38.237 38.487 0.020 0.000 0.974 61 N HN 0.004 nan 8.380 nan 0.000 0.482 62 N N -0.062 118.641 118.700 0.005 0.000 2.741 62 N HA -0.184 4.595 4.740 0.065 0.000 0.250 62 N C -1.141 174.377 175.510 0.012 0.000 1.115 62 N CA 0.869 53.923 53.050 0.006 0.000 0.724 62 N CB -1.163 37.324 38.487 0.000 0.000 1.090 62 N HN 0.664 nan 8.380 nan 0.000 0.558 63 E N 0.610 120.828 120.200 0.030 0.000 2.283 63 E HA 0.285 4.674 4.350 0.065 0.000 0.271 63 E C 0.126 176.747 176.600 0.035 0.000 1.031 63 E CA -0.557 55.864 56.400 0.034 0.000 0.868 63 E CB 1.268 31.003 29.700 0.057 0.000 1.094 63 E HN 0.076 nan 8.360 nan 0.000 0.401 64 K N 0.808 121.201 120.400 -0.011 0.000 2.168 64 K HA 0.322 4.681 4.320 0.065 0.000 0.258 64 K C -0.180 176.463 176.600 0.071 0.000 1.010 64 K CA -0.390 55.850 56.287 -0.078 0.000 0.929 64 K CB 0.420 32.690 32.500 -0.385 0.000 0.998 64 K HN 0.619 nan 8.250 nan 0.000 0.479 65 C N -0.955 118.418 119.300 0.122 0.000 3.320 65 C HA 0.601 5.101 4.460 0.065 0.000 0.335 65 C C -1.322 173.856 174.990 0.314 0.000 1.430 65 C CA -1.205 57.955 59.018 0.236 0.000 1.271 65 C CB 0.508 28.340 27.740 0.153 0.000 1.609 65 C HN 0.597 nan 8.230 nan 0.000 0.457 66 I N 1.829 122.580 120.570 0.302 0.000 2.406 66 I HA 0.498 4.707 4.170 0.065 0.000 0.290 66 I C -0.441 175.839 176.117 0.272 0.000 0.999 66 I CA -0.729 60.760 61.300 0.316 0.000 1.124 66 I CB 1.554 39.730 38.000 0.293 0.000 1.289 66 I HN 0.650 nan 8.210 nan 0.000 0.441 67 I N 5.928 126.663 120.570 0.275 0.000 2.355 67 I HA 0.299 4.509 4.170 0.065 0.000 0.288 67 I C 0.129 176.453 176.117 0.345 0.000 0.999 67 I CA -0.684 60.759 61.300 0.238 0.000 1.163 67 I CB 1.351 39.459 38.000 0.179 0.000 1.316 67 I HN 0.382 nan 8.210 nan 0.000 0.454 68 K N 7.309 127.897 120.400 0.314 0.000 2.347 68 K HA 0.512 4.871 4.320 0.065 0.000 0.262 68 K C -0.686 176.075 176.600 0.267 0.000 1.052 68 K CA -0.379 56.100 56.287 0.320 0.000 0.946 68 K CB 0.677 33.414 32.500 0.396 0.000 1.220 68 K HN 0.540 nan 8.250 nan 0.000 0.450 69 I N 6.541 127.293 120.570 0.304 0.000 2.322 69 I HA 0.112 4.321 4.170 0.065 0.000 0.292 69 I C -0.029 176.213 176.117 0.208 0.000 1.060 69 I CA -0.491 60.951 61.300 0.237 0.000 1.309 69 I CB 0.414 38.573 38.000 0.265 0.000 1.415 69 I HN 0.377 nan 8.210 nan 0.000 0.492 70 L N 7.045 128.373 121.223 0.175 0.000 2.371 70 L HA 0.319 4.698 4.340 0.065 0.000 0.272 70 L C 0.490 177.446 176.870 0.142 0.000 1.124 70 L CA -0.603 54.336 54.840 0.166 0.000 0.816 70 L CB 0.314 42.468 42.059 0.159 0.000 1.129 70 L HN 0.543 nan 8.230 nan 0.000 0.448 71 K N 2.248 122.736 120.400 0.146 0.000 2.107 71 K HA 0.312 4.671 4.320 0.065 0.000 0.251 71 K C -2.245 174.426 176.600 0.117 0.000 1.012 71 K CA -1.665 54.693 56.287 0.118 0.000 0.920 71 K CB 0.035 32.600 32.500 0.109 0.000 1.033 71 K HN 0.308 nan 8.250 nan 0.000 0.478 72 P HA -0.153 nan 4.420 nan 0.000 0.257 72 P C -1.103 176.258 177.300 0.103 0.000 1.153 72 P CA 0.369 63.519 63.100 0.084 0.000 0.762 72 P CB 0.345 32.084 31.700 0.065 0.000 0.743 73 V N 4.260 124.232 119.914 0.097 0.000 2.925 73 V HA 0.376 4.536 4.120 0.065 0.000 0.311 73 V C -0.705 175.439 176.094 0.084 0.000 1.104 73 V CA -1.060 61.297 62.300 0.095 0.000 0.954 73 V CB 2.286 34.164 31.823 0.092 0.000 1.022 73 V HN 0.217 nan 8.190 nan 0.000 0.427 74 K N 3.553 123.998 120.400 0.075 0.000 2.355 74 K HA 0.154 4.514 4.320 0.065 0.000 0.270 74 K C 0.958 177.609 176.600 0.086 0.000 1.003 74 K CA 0.094 56.426 56.287 0.076 0.000 0.957 74 K CB 0.856 33.399 32.500 0.072 0.000 0.939 74 K HN 0.796 nan 8.250 nan 0.000 0.482 75 K N 2.946 123.401 120.400 0.092 0.000 2.032 75 K HA -0.237 4.122 4.320 0.065 0.000 0.209 75 K C 1.770 178.440 176.600 0.115 0.000 1.048 75 K CA 1.865 58.215 56.287 0.105 0.000 0.927 75 K CB 0.041 32.599 32.500 0.097 0.000 0.712 75 K HN 0.485 nan 8.250 nan 0.000 0.441 76 K N 0.723 121.199 120.400 0.126 0.000 2.032 76 K HA -0.196 4.163 4.320 0.065 0.000 0.209 76 K C 2.257 178.970 176.600 0.189 0.000 1.048 76 K CA 1.402 57.807 56.287 0.198 0.000 0.927 76 K CB -0.051 32.561 32.500 0.187 0.000 0.712 76 K HN -0.035 nan 8.250 nan 0.000 0.441 77 K N 1.320 121.783 120.400 0.104 0.000 2.009 77 K HA -0.173 4.186 4.320 0.065 0.000 0.210 77 K C 2.116 178.710 176.600 -0.011 0.000 1.049 77 K CA 1.742 58.047 56.287 0.030 0.000 0.929 77 K CB -0.477 32.033 32.500 0.017 0.000 0.714 77 K HN 0.377 nan 8.250 nan 0.000 0.440 78 I N 0.804 121.391 120.570 0.028 0.000 2.394 78 I HA -0.251 3.958 4.170 0.065 0.000 0.251 78 I C 1.910 178.030 176.117 0.004 0.000 1.136 78 I CA 1.269 62.583 61.300 0.023 0.000 1.425 78 I CB 0.046 38.088 38.000 0.070 0.000 1.079 78 I HN 0.145 nan 8.210 nan 0.000 0.425 79 K N 0.264 120.687 120.400 0.040 0.000 2.148 79 K HA -0.205 4.154 4.320 0.065 0.000 0.204 79 K C 2.241 178.842 176.600 0.002 0.000 1.050 79 K CA 1.039 57.361 56.287 0.059 0.000 0.942 79 K CB -0.179 32.423 32.500 0.170 0.000 0.724 79 K HN 0.323 nan 8.250 nan 0.000 0.446 80 R N 1.516 121.899 120.500 -0.196 0.000 2.081 80 R HA -0.172 4.207 4.340 0.065 0.000 0.235 80 R C 2.148 178.301 176.300 -0.245 0.000 1.131 80 R CA 1.672 57.411 56.100 -0.601 0.000 0.960 80 R CB 0.008 29.775 30.300 -0.888 0.000 0.856 80 R HN 0.213 nan 8.270 nan 0.000 0.436 81 E N 0.249 120.365 120.200 -0.140 0.000 2.072 81 E HA -0.172 4.217 4.350 0.065 0.000 0.191 81 E C 2.001 178.583 176.600 -0.030 0.000 0.985 81 E CA 1.247 57.616 56.400 -0.052 0.000 0.801 81 E CB -0.032 29.669 29.700 0.002 0.000 0.750 81 E HN 0.393 nan 8.360 nan 0.000 0.452 82 I N 0.749 121.296 120.570 -0.040 0.000 2.179 82 I HA -0.257 3.952 4.170 0.065 0.000 0.242 82 I C 2.572 178.655 176.117 -0.056 0.000 1.088 82 I CA 1.074 62.340 61.300 -0.057 0.000 1.357 82 I CB -0.245 37.701 38.000 -0.089 0.000 1.051 82 I HN 0.037 nan 8.210 nan 0.000 0.409 83 K N 1.636 122.025 120.400 -0.019 0.000 2.057 83 K HA -0.124 4.235 4.320 0.065 0.000 0.207 83 K C 1.865 178.453 176.600 -0.019 0.000 1.049 83 K CA 1.652 57.954 56.287 0.025 0.000 0.931 83 K CB -0.413 32.187 32.500 0.166 0.000 0.714 83 K HN 0.262 nan 8.250 nan 0.000 0.440 84 I N 0.236 120.754 120.570 -0.086 0.000 2.226 84 I HA -0.277 3.932 4.170 0.065 0.000 0.245 84 I C 2.031 177.977 176.117 -0.286 0.000 1.100 84 I CA 1.051 62.198 61.300 -0.255 0.000 1.374 84 I CB -0.187 37.627 38.000 -0.309 0.000 1.057 84 I HN 0.131 nan 8.210 nan 0.000 0.413 85 L N -0.026 121.066 121.223 -0.218 0.000 2.083 85 L HA -0.237 4.143 4.340 0.065 0.000 0.209 85 L C 2.635 179.410 176.870 -0.159 0.000 1.083 85 L CA 1.430 56.132 54.840 -0.231 0.000 0.752 85 L CB -0.544 41.470 42.059 -0.075 0.000 0.899 85 L HN 0.314 nan 8.230 nan 0.000 0.433 86 Q N -0.429 119.307 119.800 -0.106 0.000 2.079 86 Q HA -0.148 4.232 4.340 0.065 0.000 0.200 86 Q C 1.949 177.929 176.000 -0.033 0.000 0.974 86 Q CA 1.180 56.945 55.803 -0.064 0.000 0.840 86 Q CB -0.140 28.567 28.738 -0.051 0.000 0.898 86 Q HN 0.480 nan 8.270 nan 0.000 0.430 87 N N 0.279 118.951 118.700 -0.046 0.000 2.223 87 N HA -0.038 4.741 4.740 0.065 0.000 0.185 87 N C 0.748 176.296 175.510 0.062 0.000 1.016 87 N CA 0.852 53.926 53.050 0.039 0.000 0.863 87 N CB 0.019 38.464 38.487 -0.070 0.000 0.983 87 N HN 0.146 nan 8.380 nan 0.000 0.429 91 G N 0.779 109.356 108.800 -0.372 0.000 2.594 91 G HA2 0.481 4.480 3.960 0.065 0.000 0.243 91 G HA3 0.481 4.480 3.960 0.065 0.000 0.243 91 G C -2.405 172.161 174.900 -0.557 0.000 1.229 91 G CA -0.819 43.708 45.100 -0.957 0.000 0.843 91 G HN 0.051 nan 8.290 nan 0.000 0.578 92 P HA 0.014 nan 4.420 nan 0.000 0.258 92 P C -0.040 177.171 177.300 -0.148 0.000 1.187 92 P CA 0.189 63.129 63.100 -0.266 0.000 0.767 92 P CB 0.211 31.770 31.700 -0.236 0.000 0.770 93 N N 1.022 119.669 118.700 -0.088 0.000 2.714 93 N HA -0.156 4.623 4.740 0.065 0.000 0.250 93 N C -0.389 175.141 175.510 0.035 0.000 1.117 93 N CA 0.936 53.970 53.050 -0.026 0.000 0.719 93 N CB -1.164 37.299 38.487 -0.039 0.000 1.081 93 N HN 0.370 nan 8.380 nan 0.000 0.557 94 I N 0.724 121.308 120.570 0.022 0.000 2.331 94 I HA 0.201 4.410 4.170 0.065 0.000 0.292 94 I C 1.249 177.418 176.117 0.087 0.000 0.998 94 I CA -0.792 60.567 61.300 0.098 0.000 1.267 94 I CB 1.213 39.198 38.000 -0.024 0.000 1.386 94 I HN -0.175 nan 8.210 nan 0.000 0.476 95 V N 8.168 128.192 119.914 0.183 0.000 2.814 95 V HA -0.055 4.104 4.120 0.065 0.000 0.307 95 V C 0.652 176.842 176.094 0.160 0.000 1.089 95 V CA 0.209 62.605 62.300 0.161 0.000 1.212 95 V CB 0.312 32.232 31.823 0.163 0.000 0.912 95 V HN 0.686 nan 8.190 nan 0.000 0.497 96 K N 5.508 126.008 120.400 0.167 0.000 2.227 96 K HA 0.390 4.749 4.320 0.065 0.000 0.280 96 K C -0.679 176.035 176.600 0.190 0.000 1.041 96 K CA -0.656 55.710 56.287 0.132 0.000 0.905 96 K CB 1.413 33.959 32.500 0.076 0.000 1.068 96 K HN 0.567 nan 8.250 nan 0.000 0.470 97 L N 5.596 126.863 121.223 0.073 0.000 2.283 97 L HA 0.145 4.524 4.340 0.065 0.000 0.287 97 L C 0.322 177.107 176.870 -0.141 0.000 1.073 97 L CA 0.381 55.132 54.840 -0.149 0.000 0.822 97 L CB 0.305 42.258 42.059 -0.178 0.000 1.186 97 L HN 0.736 nan 8.230 nan 0.000 0.436 98 L N 2.890 124.007 121.223 -0.177 0.000 2.202 98 L HA 0.291 4.670 4.340 0.065 0.000 0.205 98 L C 0.345 177.154 176.870 -0.103 0.000 1.083 98 L CA 0.417 55.201 54.840 -0.094 0.000 0.790 98 L CB -0.100 41.930 42.059 -0.050 0.000 0.942 98 L HN 0.630 nan 8.230 nan 0.000 0.452 99 D N -1.482 118.792 120.400 -0.211 0.000 2.639 99 D HA 0.511 5.190 4.640 0.065 0.000 0.271 99 D C -1.418 174.773 176.300 -0.182 0.000 1.254 99 D CA -0.405 53.516 54.000 -0.132 0.000 0.810 99 D CB 2.723 43.513 40.800 -0.017 0.000 1.351 99 D HN -0.179 nan 8.370 nan 0.000 0.427 100 I N 1.412 121.946 120.570 -0.060 0.000 2.512 100 I HA 0.446 4.655 4.170 0.065 0.000 0.287 100 I C -0.246 176.015 176.117 0.239 0.000 1.069 100 I CA -0.933 60.362 61.300 -0.008 0.000 1.056 100 I CB 1.870 39.777 38.000 -0.156 0.000 1.229 100 I HN 0.171 nan 8.210 nan 0.000 0.429 101 V N 3.342 123.451 119.914 0.325 0.000 3.130 101 V HA 0.849 5.008 4.120 0.065 0.000 0.310 101 V C -0.967 175.287 176.094 0.267 0.000 1.158 101 V CA -0.880 61.649 62.300 0.383 0.000 1.029 101 V CB 2.345 34.311 31.823 0.238 0.000 1.057 101 V HN 0.924 nan 8.190 nan 0.000 0.436 102 R N -0.124 120.367 120.500 -0.015 0.000 2.740 102 R HA 0.706 5.085 4.340 0.065 0.000 0.273 102 R C -1.509 174.683 176.300 -0.179 0.000 0.998 102 R CA -0.658 55.300 56.100 -0.238 0.000 0.900 102 R CB 1.709 31.531 30.300 -0.797 0.000 1.223 102 R HN 0.766 nan 8.270 nan 0.000 0.466 103 D N 1.152 121.476 120.400 -0.127 0.000 2.317 103 D HA 0.001 4.680 4.640 0.065 0.000 0.252 103 D C 0.870 177.109 176.300 -0.102 0.000 1.174 103 D CA -0.115 53.840 54.000 -0.075 0.000 0.866 103 D CB 1.603 42.387 40.800 -0.027 0.000 1.127 103 D HN 0.668 nan 8.370 nan 0.000 0.467 104 Q N 3.095 122.846 119.800 -0.081 0.000 2.077 104 Q HA -0.343 4.036 4.340 0.065 0.000 0.206 104 Q C 1.118 177.099 176.000 -0.033 0.000 0.989 104 Q CA 1.714 57.471 55.803 -0.077 0.000 0.853 104 Q CB -0.099 28.615 28.738 -0.039 0.000 0.907 104 Q HN 0.796 nan 8.270 nan 0.000 0.418 105 H N -0.416 118.613 119.070 -0.069 0.000 2.299 105 H HA -0.040 4.555 4.556 0.065 0.000 0.302 105 H C 2.171 177.471 175.328 -0.047 0.000 1.078 105 H CA 2.308 58.326 56.048 -0.050 0.000 1.323 105 H CB -0.079 29.661 29.762 -0.036 0.000 1.381 105 H HN 0.387 nan 8.280 nan 0.000 0.498 106 S N -0.952 114.725 115.700 -0.039 0.000 2.503 106 S HA 0.091 4.600 4.470 0.065 0.000 0.217 106 S C 0.836 175.381 174.600 -0.091 0.000 0.999 106 S CA 0.298 58.449 58.200 -0.081 0.000 0.914 106 S CB 0.332 63.539 63.200 0.012 0.000 0.782 106 S HN 0.391 nan 8.310 nan 0.000 0.520 107 K N 0.690 121.026 120.400 -0.108 0.000 3.391 107 K HA -0.106 4.254 4.320 0.065 0.000 0.307 107 K C -0.593 175.944 176.600 -0.104 0.000 1.304 107 K CA 1.041 57.242 56.287 -0.144 0.000 0.904 107 K CB -2.963 29.463 32.500 -0.123 0.000 1.293 107 K HN 0.589 nan 8.250 nan 0.000 0.470 108 T N 3.650 118.170 114.554 -0.057 0.000 2.799 108 T HA 0.205 4.594 4.350 0.065 0.000 0.296 108 T C -1.856 172.842 174.700 -0.004 0.000 0.947 108 T CA -0.620 61.477 62.100 -0.005 0.000 1.141 108 T CB 1.196 70.076 68.868 0.020 0.000 0.891 108 T HN 0.087 nan 8.240 nan 0.000 0.533 109 P HA 0.463 nan 4.420 nan 0.000 0.284 109 P C -1.034 176.355 177.300 0.148 0.000 1.258 109 P CA -0.734 62.449 63.100 0.138 0.000 0.824 109 P CB 1.238 33.108 31.700 0.283 0.000 1.038 110 S N 1.174 116.969 115.700 0.159 0.000 2.547 110 S HA 0.511 5.020 4.470 0.065 0.000 0.281 110 S C -0.357 174.282 174.600 0.065 0.000 1.118 110 S CA -0.624 57.646 58.200 0.117 0.000 0.947 110 S CB 0.816 64.066 63.200 0.082 0.000 1.053 110 S HN 0.278 nan 8.310 nan 0.000 0.482 111 L N 3.508 124.747 121.223 0.027 0.000 2.295 111 L HA 0.564 4.943 4.340 0.065 0.000 0.285 111 L C -0.784 175.890 176.870 -0.327 0.000 1.035 111 L CA -0.863 53.861 54.840 -0.194 0.000 0.806 111 L CB 0.862 42.809 42.059 -0.187 0.000 1.214 111 L HN 0.434 nan 8.230 nan 0.000 0.426 112 I N 3.198 123.459 120.570 -0.515 0.000 2.321 112 I HA 0.397 4.606 4.170 0.065 0.000 0.291 112 I C -0.247 175.557 176.117 -0.523 0.000 0.998 112 I CA -0.178 60.840 61.300 -0.470 0.000 1.227 112 I CB 0.720 38.284 38.000 -0.725 0.000 1.368 112 I HN 0.330 nan 8.210 nan 0.000 0.466 113 F N 3.283 123.213 119.950 -0.033 0.000 2.575 113 F HA 0.379 4.946 4.527 0.065 0.000 0.330 113 F C 0.869 176.700 175.800 0.052 0.000 1.056 113 F CA -0.985 57.025 58.000 0.017 0.000 0.964 113 F CB 1.048 40.076 39.000 0.046 0.000 1.258 113 F HN 0.493 nan 8.300 nan 0.000 0.484 114 E N 0.649 121.018 120.200 0.282 0.000 2.418 114 E HA 0.004 4.393 4.350 0.065 0.000 0.261 114 E C -1.541 175.203 176.600 0.239 0.000 1.070 114 E CA -0.377 56.151 56.400 0.213 0.000 0.931 114 E CB 0.716 30.514 29.700 0.163 0.000 0.954 114 E HN 0.636 nan 8.360 nan 0.000 0.439 115 Y N 2.634 123.002 120.300 0.113 0.000 2.308 115 Y HA 0.388 4.978 4.550 0.066 0.000 0.329 115 Y C -1.077 174.873 175.900 0.083 0.000 1.111 115 Y CA -0.624 57.536 58.100 0.100 0.000 1.179 115 Y CB 1.136 39.652 38.460 0.094 0.000 1.201 115 Y HN 0.344 nan 8.280 nan 0.000 0.483 116 V N 5.904 125.489 119.914 -0.548 0.000 2.487 116 V HA 0.158 4.318 4.120 0.065 0.000 0.298 116 V C -0.431 175.298 176.094 -0.609 0.000 1.028 116 V CA -1.189 60.900 62.300 -0.350 0.000 0.860 116 V CB 1.633 33.350 31.823 -0.176 0.000 0.991 116 V HN 0.768 nan 8.190 nan 0.000 0.427 117 N N 3.989 122.557 118.700 -0.221 0.000 3.103 117 N HA 0.032 4.811 4.740 0.065 0.000 0.305 117 N C 0.076 175.561 175.510 -0.042 0.000 1.232 117 N CA 0.099 53.116 53.050 -0.054 0.000 1.190 117 N CB -0.455 38.135 38.487 0.172 0.000 1.461 117 N HN 0.788 nan 8.380 nan 0.000 0.538 118 N N 0.090 118.719 118.700 -0.119 0.000 2.415 118 N HA 0.115 4.894 4.740 0.065 0.000 0.248 118 N C -0.968 174.531 175.510 -0.018 0.000 1.271 118 N CA 0.344 53.357 53.050 -0.062 0.000 0.913 118 N CB 0.593 39.027 38.487 -0.089 0.000 1.129 118 N HN 0.105 nan 8.380 nan 0.000 0.444 119 T N 1.732 116.279 114.554 -0.012 0.000 2.809 119 T HA 0.113 4.502 4.350 0.065 0.000 0.284 119 T C -1.148 173.526 174.700 -0.044 0.000 0.992 119 T CA -0.491 61.603 62.100 -0.011 0.000 0.957 119 T CB 0.713 69.588 68.868 0.012 0.000 0.942 119 T HN 0.583 nan 8.240 nan 0.000 0.439 120 D N 2.442 122.804 120.400 -0.063 0.000 2.772 120 D HA -0.132 4.547 4.640 0.065 0.000 0.227 120 D C 1.202 177.361 176.300 -0.234 0.000 1.114 120 D CA -0.132 53.792 54.000 -0.126 0.000 0.832 120 D CB 0.186 40.888 40.800 -0.163 0.000 1.154 120 D HN 0.539 nan 8.370 nan 0.000 0.514 121 F N 3.461 123.184 119.950 -0.378 0.000 2.250 121 F HA -0.104 4.463 4.527 0.067 0.000 0.301 121 F C 1.755 177.174 175.800 -0.635 0.000 1.077 121 F CA 0.909 58.472 58.000 -0.729 0.000 1.348 121 F CB -0.432 37.875 39.000 -1.155 0.000 1.040 121 F HN 0.274 nan 8.300 nan 0.000 0.509 122 K N 0.694 120.329 120.400 -1.275 0.000 2.147 122 K HA -0.042 4.318 4.320 0.065 0.000 0.205 122 K C 1.977 178.342 176.600 -0.392 0.000 1.049 122 K CA 1.391 57.156 56.287 -0.870 0.000 0.936 122 K CB -0.204 31.817 32.500 -0.798 0.000 0.722 122 K HN 0.327 nan 8.250 nan 0.000 0.446 123 V N 0.632 120.364 119.914 -0.304 0.000 2.795 123 V HA -0.108 4.051 4.120 0.065 0.000 0.243 123 V C 1.870 177.914 176.094 -0.084 0.000 1.069 123 V CA 0.560 62.770 62.300 -0.151 0.000 1.089 123 V CB -0.048 31.706 31.823 -0.114 0.000 0.756 123 V HN 0.174 nan 8.190 nan 0.000 0.471 124 L N -0.281 120.886 121.223 -0.093 0.000 1.988 124 L HA -0.119 4.260 4.340 0.065 0.000 0.207 124 L C 2.447 179.383 176.870 0.110 0.000 1.071 124 L CA 2.253 57.082 54.840 -0.018 0.000 0.744 124 L CB -0.958 41.089 42.059 -0.020 0.000 0.893 124 L HN 0.293 nan 8.230 nan 0.000 0.433 125 Y N 0.223 120.491 120.300 -0.053 0.000 2.132 125 Y HA -0.190 4.401 4.550 0.068 0.000 0.280 125 Y C -0.112 175.781 175.900 -0.011 0.000 1.193 125 Y CA 1.416 59.506 58.100 -0.018 0.000 1.157 125 Y CB -2.688 35.799 38.460 0.046 0.000 0.966 125 Y HN 0.336 nan 8.280 nan 0.000 0.511 126 P HA -0.091 nan 4.420 nan 0.000 0.225 126 P C 1.428 178.780 177.300 0.085 0.000 1.148 126 P CA 2.226 65.382 63.100 0.092 0.000 0.779 126 P CB -0.183 31.544 31.700 0.046 0.000 0.780 127 T N -4.758 109.841 114.554 0.074 0.000 3.060 127 T HA 0.162 4.551 4.350 0.065 0.000 0.249 127 T C 0.610 175.368 174.700 0.098 0.000 1.079 127 T CA -0.103 62.044 62.100 0.079 0.000 1.013 127 T CB -0.680 68.231 68.868 0.072 0.000 0.975 127 T HN -0.084 nan 8.240 nan 0.000 0.518 128 L N 3.749 125.018 121.223 0.077 0.000 2.410 128 L HA 0.312 4.691 4.340 0.065 0.000 0.273 128 L C 1.252 178.196 176.870 0.123 0.000 1.152 128 L CA -0.604 54.292 54.840 0.093 0.000 0.855 128 L CB 0.538 42.626 42.059 0.048 0.000 1.129 128 L HN 0.349 nan 8.230 nan 0.000 0.463 129 T N -2.246 112.400 114.554 0.154 0.000 2.788 129 T HA 0.040 4.429 4.350 0.065 0.000 0.280 129 T C 0.814 175.572 174.700 0.097 0.000 0.984 129 T CA -0.564 61.628 62.100 0.153 0.000 0.972 129 T CB 1.311 70.275 68.868 0.160 0.000 1.039 129 T HN 0.651 nan 8.240 nan 0.000 0.530 130 D N -0.653 119.792 120.400 0.075 0.000 2.116 130 D HA -0.214 4.465 4.640 0.065 0.000 0.193 130 D C 1.622 177.941 176.300 0.032 0.000 0.998 130 D CA 1.584 55.591 54.000 0.010 0.000 0.836 130 D CB -0.550 40.255 40.800 0.008 0.000 0.951 130 D HN 0.668 nan 8.370 nan 0.000 0.449 131 Y N 1.125 121.401 120.300 -0.040 0.000 2.224 131 Y HA -0.140 4.449 4.550 0.065 0.000 0.289 131 Y C 1.807 177.703 175.900 -0.005 0.000 1.146 131 Y CA 1.894 59.957 58.100 -0.062 0.000 1.182 131 Y CB -0.300 38.116 38.460 -0.073 0.000 0.983 131 Y HN -0.028 nan 8.280 nan 0.000 0.524 132 D N 0.198 120.615 120.400 0.028 0.000 2.123 132 D HA -0.217 4.463 4.640 0.065 0.000 0.196 132 D C 2.346 178.686 176.300 0.067 0.000 0.992 132 D CA 1.873 55.895 54.000 0.036 0.000 0.833 132 D CB -0.360 40.583 40.800 0.238 0.000 0.954 132 D HN 0.436 nan 8.370 nan 0.000 0.455 133 I N 0.929 121.539 120.570 0.066 0.000 2.179 133 I HA -0.265 3.944 4.170 0.065 0.000 0.242 133 I C 2.557 178.761 176.117 0.144 0.000 1.088 133 I CA 1.124 62.486 61.300 0.103 0.000 1.357 133 I CB -0.175 37.859 38.000 0.057 0.000 1.051 133 I HN -0.062 nan 8.210 nan 0.000 0.409 134 R N -0.223 120.275 120.500 -0.004 0.000 2.081 134 R HA -0.232 4.148 4.340 0.065 0.000 0.235 134 R C 2.413 178.727 176.300 0.022 0.000 1.131 134 R CA 1.874 57.939 56.100 -0.060 0.000 0.960 134 R CB -0.790 29.183 30.300 -0.546 0.000 0.856 134 R HN 0.359 nan 8.270 nan 0.000 0.436 135 Y N 0.678 120.741 120.300 -0.395 0.000 2.114 135 Y HA -0.286 4.304 4.550 0.068 0.000 0.284 135 Y C 1.913 177.694 175.900 -0.199 0.000 1.143 135 Y CA 1.447 59.290 58.100 -0.428 0.000 1.135 135 Y CB -0.442 37.584 38.460 -0.723 0.000 0.980 135 Y HN -0.040 nan 8.280 nan 0.000 0.499 136 Y N -0.288 119.939 120.300 -0.121 0.000 2.242 136 Y HA -0.205 4.384 4.550 0.065 0.000 0.291 136 Y C 2.493 178.300 175.900 -0.155 0.000 1.137 136 Y CA 0.959 58.950 58.100 -0.182 0.000 1.181 136 Y CB -0.547 37.901 38.460 -0.019 0.000 0.989 136 Y HN 0.151 nan 8.280 nan 0.000 0.527 137 I N -1.283 119.360 120.570 0.120 0.000 2.315 137 I HA -0.330 3.879 4.170 0.065 0.000 0.248 137 I C 2.177 178.236 176.117 -0.096 0.000 1.117 137 I CA 1.483 62.843 61.300 0.099 0.000 1.404 137 I CB -1.327 36.859 38.000 0.311 0.000 1.071 137 I HN 0.232 nan 8.210 nan 0.000 0.419 138 Y N 2.371 122.471 120.300 -0.334 0.000 2.181 138 Y HA -0.229 4.343 4.550 0.037 0.000 0.288 138 Y C 2.581 178.220 175.900 -0.435 0.000 1.146 138 Y CA 1.690 59.408 58.100 -0.637 0.000 1.164 138 Y CB -0.067 38.047 38.460 -0.576 0.000 0.982 138 Y HN 0.144 nan 8.280 nan 0.000 0.515 139 E N -0.109 119.888 120.200 -0.337 0.000 2.077 139 E HA -0.205 4.184 4.350 0.065 0.000 0.193 139 E C 2.204 178.652 176.600 -0.254 0.000 0.989 139 E CA 1.223 57.428 56.400 -0.324 0.000 0.800 139 E CB -0.697 28.816 29.700 -0.311 0.000 0.746 139 E HN 0.467 nan 8.360 nan 0.000 0.452 140 L N 0.820 121.924 121.223 -0.199 0.000 2.093 140 L HA -0.099 4.280 4.340 0.065 0.000 0.208 140 L C 2.223 178.964 176.870 -0.215 0.000 1.085 140 L CA 1.266 56.004 54.840 -0.170 0.000 0.755 140 L CB -0.537 41.443 42.059 -0.131 0.000 0.904 140 L HN 0.060 nan 8.230 nan 0.000 0.435 141 L N -0.659 120.390 121.223 -0.290 0.000 2.042 141 L HA -0.256 4.123 4.340 0.065 0.000 0.210 141 L C 2.590 179.268 176.870 -0.320 0.000 1.076 141 L CA 1.502 56.153 54.840 -0.315 0.000 0.749 141 L CB -0.523 41.269 42.059 -0.446 0.000 0.893 141 L HN 0.273 nan 8.230 nan 0.000 0.432 142 K N -0.139 120.024 120.400 -0.396 0.000 2.063 142 K HA -0.195 4.164 4.320 0.065 0.000 0.208 142 K C 2.195 178.706 176.600 -0.149 0.000 1.048 142 K CA 1.493 57.598 56.287 -0.303 0.000 0.928 142 K CB -0.297 32.012 32.500 -0.317 0.000 0.713 142 K HN 0.315 nan 8.250 nan 0.000 0.442 143 A N 1.302 124.047 122.820 -0.126 0.000 1.898 143 A HA -0.108 4.251 4.320 0.065 0.000 0.216 143 A C 2.124 179.697 177.584 -0.018 0.000 1.181 143 A CA 1.181 53.213 52.037 -0.009 0.000 0.620 143 A CB -0.528 18.479 19.000 0.010 0.000 0.819 143 A HN 0.142 nan 8.150 nan 0.000 0.442 144 L N -0.792 120.330 121.223 -0.169 0.000 2.072 144 L HA -0.157 4.222 4.340 0.065 0.000 0.205 144 L C 2.410 178.951 176.870 -0.548 0.000 1.079 144 L CA 1.731 56.331 54.840 -0.399 0.000 0.752 144 L CB -0.564 41.283 42.059 -0.353 0.000 0.906 144 L HN 0.459 nan 8.230 nan 0.000 0.436 145 D N -0.795 119.452 120.400 -0.255 0.000 2.144 145 D HA -0.275 4.404 4.640 0.065 0.000 0.199 145 D C 2.064 178.274 176.300 -0.149 0.000 0.984 145 D CA 1.118 55.048 54.000 -0.116 0.000 0.834 145 D CB -0.023 40.759 40.800 -0.030 0.000 0.955 145 D HN 0.274 nan 8.370 nan 0.000 0.465 146 Y N 0.935 121.112 120.300 -0.206 0.000 2.114 146 Y HA -0.229 4.357 4.550 0.059 0.000 0.284 146 Y C 2.626 178.407 175.900 -0.198 0.000 1.143 146 Y CA 1.968 59.956 58.100 -0.186 0.000 1.135 146 Y CB -0.914 37.465 38.460 -0.136 0.000 0.980 146 Y HN 0.369 nan 8.280 nan 0.000 0.499 147 C N -0.373 118.771 119.300 -0.259 0.000 2.425 147 C HA -0.159 4.340 4.460 0.065 0.000 0.277 147 C C 2.446 177.304 174.990 -0.220 0.000 1.280 147 C CA 1.451 60.326 59.018 -0.238 0.000 1.744 147 C CB -1.881 25.951 27.740 0.153 0.000 1.989 147 C HN 0.647 nan 8.230 nan 0.000 0.491 148 H N 2.127 121.007 119.070 -0.318 0.000 2.353 148 H HA -0.114 4.477 4.556 0.058 0.000 0.300 148 H C 2.678 177.382 175.328 -1.039 0.000 1.090 148 H CA 1.664 57.316 56.048 -0.660 0.000 1.327 148 H CB -0.063 29.369 29.762 -0.549 0.000 1.383 148 H HN 0.738 nan 8.280 nan 0.000 0.508 149 S N 0.652 115.690 115.700 -1.103 0.000 2.442 149 S HA -0.125 4.384 4.470 0.065 0.000 0.236 149 S C 1.580 175.701 174.600 -0.798 0.000 1.007 149 S CA 0.799 58.028 58.200 -1.619 0.000 0.965 149 S CB 0.093 62.666 63.200 -1.043 0.000 0.773 149 S HN 0.340 nan 8.310 nan 0.000 0.504 150 Q N 0.689 120.142 119.800 -0.578 0.000 2.222 150 Q HA 0.320 4.700 4.340 0.065 0.000 0.206 150 Q C 1.154 177.177 176.000 0.039 0.000 0.877 150 Q CA 0.472 56.103 55.803 -0.288 0.000 0.958 150 Q CB 0.012 28.531 28.738 -0.365 0.000 1.075 150 Q HN 0.760 nan 8.270 nan 0.000 0.483 151 G N 1.411 110.234 108.800 0.037 0.000 2.176 151 G HA2 -0.267 3.732 3.960 0.065 0.000 0.252 151 G HA3 -0.267 3.732 3.960 0.065 0.000 0.252 151 G C 0.034 175.176 174.900 0.404 0.000 1.024 151 G CA 0.141 45.459 45.100 0.365 0.000 0.755 151 G HN 0.360 nan 8.290 nan 0.000 0.507 152 I N -0.110 120.638 120.570 0.296 0.000 2.545 152 I HA 0.519 4.728 4.170 0.065 0.000 0.292 152 I C 0.444 176.808 176.117 0.412 0.000 1.040 152 I CA -0.950 60.461 61.300 0.186 0.000 1.068 152 I CB 1.845 39.811 38.000 -0.057 0.000 1.251 152 I HN -0.004 nan 8.210 nan 0.000 0.424 153 M N 4.638 124.409 119.600 0.285 0.000 2.238 153 M HA 0.281 4.800 4.480 0.065 0.000 0.350 153 M C 1.021 177.458 176.300 0.229 0.000 1.138 153 M CA -0.550 54.929 55.300 0.299 0.000 1.040 153 M CB 1.651 34.294 32.600 0.071 0.000 1.639 153 M HN 0.611 nan 8.290 nan 0.000 0.451 154 H N 4.191 123.351 119.070 0.149 0.000 2.333 154 H HA 0.059 4.655 4.556 0.066 0.000 0.302 154 H C 0.452 175.713 175.328 -0.111 0.000 1.075 154 H CA 1.925 57.913 56.048 -0.100 0.000 1.348 154 H CB 0.525 30.060 29.762 -0.380 0.000 1.393 154 H HN 0.739 nan 8.280 nan 0.000 0.509 155 R N -0.092 120.465 120.500 0.095 0.000 3.989 155 R HA -0.184 4.195 4.340 0.065 0.000 0.377 155 R C -0.618 175.704 176.300 0.038 0.000 1.158 155 R CA 1.060 57.181 56.100 0.035 0.000 1.035 155 R CB -1.695 28.603 30.300 -0.003 0.000 1.557 155 R HN 0.361 nan 8.270 nan 0.000 0.551 156 D N -0.142 120.363 120.400 0.175 0.000 3.279 156 D HA 0.129 4.808 4.640 0.065 0.000 0.336 156 D C -0.723 175.588 176.300 0.019 0.000 1.512 156 D CA -0.150 53.903 54.000 0.090 0.000 0.754 156 D CB 0.727 41.525 40.800 -0.004 0.000 1.278 156 D HN -0.020 nan 8.370 nan 0.000 0.553 157 V N 2.509 122.366 119.914 -0.095 0.000 2.521 157 V HA 0.341 4.500 4.120 0.065 0.000 0.286 157 V C 0.411 176.226 176.094 -0.464 0.000 1.034 157 V CA 0.565 62.654 62.300 -0.352 0.000 1.045 157 V CB 0.668 32.330 31.823 -0.268 0.000 0.974 157 V HN 0.360 nan 8.190 nan 0.000 0.480 158 K N 3.835 123.873 120.400 -0.604 0.000 2.685 158 K HA 0.412 4.771 4.320 0.065 0.000 0.290 158 K C -2.990 173.205 176.600 -0.676 0.000 1.018 158 K CA -1.438 54.243 56.287 -1.009 0.000 0.860 158 K CB 1.240 33.080 32.500 -1.100 0.000 1.498 158 K HN 0.085 nan 8.250 nan 0.000 0.390 159 P HA -0.178 nan 4.420 nan 0.000 0.216 159 P C 0.577 177.453 177.300 -0.706 0.000 1.154 159 P CA 1.565 64.179 63.100 -0.811 0.000 0.865 159 P CB -0.100 30.633 31.700 -1.612 0.000 0.789 160 H N -2.024 116.698 119.070 -0.580 0.000 2.489 160 H HA -0.028 4.567 4.556 0.065 0.000 0.295 160 H C 0.872 176.073 175.328 -0.210 0.000 1.082 160 H CA 0.832 56.727 56.048 -0.255 0.000 1.295 160 H CB -0.302 29.384 29.762 -0.125 0.000 1.380 160 H HN 0.092 nan 8.280 nan 0.000 0.548 161 N N 0.207 118.806 118.700 -0.168 0.000 2.251 161 N HA 0.077 4.856 4.740 0.065 0.000 0.217 161 N C -0.987 174.386 175.510 -0.227 0.000 1.124 161 N CA 0.171 53.109 53.050 -0.188 0.000 0.843 161 N CB 1.362 39.720 38.487 -0.214 0.000 1.024 161 N HN -0.013 nan 8.380 nan 0.000 0.501 162 V N 2.149 121.941 119.914 -0.204 0.000 2.340 162 V HA 0.324 4.484 4.120 0.065 0.000 0.277 162 V C -0.143 175.880 176.094 -0.118 0.000 1.017 162 V CA -0.593 61.605 62.300 -0.169 0.000 0.820 162 V CB 1.419 33.139 31.823 -0.171 0.000 1.028 162 V HN 0.068 nan 8.190 nan 0.000 0.436 163 M N 5.590 125.131 119.600 -0.098 0.000 2.217 163 M HA 0.522 5.041 4.480 0.065 0.000 0.354 163 M C -0.486 175.769 176.300 -0.076 0.000 1.225 163 M CA 0.183 55.432 55.300 -0.085 0.000 1.137 163 M CB 0.914 33.459 32.600 -0.092 0.000 1.576 163 M HN 0.392 nan 8.290 nan 0.000 0.461 164 I N 2.187 122.710 120.570 -0.079 0.000 2.500 164 I HA 0.164 4.373 4.170 0.065 0.000 0.286 164 I C -0.442 175.666 176.117 -0.015 0.000 1.063 164 I CA -0.688 60.557 61.300 -0.091 0.000 1.062 164 I CB 2.251 40.085 38.000 -0.276 0.000 1.223 164 I HN 0.495 nan 8.210 nan 0.000 0.435 165 D N 5.259 125.695 120.400 0.060 0.000 2.456 165 D HA 0.063 4.742 4.640 0.065 0.000 0.219 165 D C 0.939 177.366 176.300 0.212 0.000 1.126 165 D CA 0.027 54.093 54.000 0.109 0.000 0.890 165 D CB 0.617 41.477 40.800 0.101 0.000 1.025 165 D HN 0.494 nan 8.370 nan 0.000 0.511 166 H N 2.859 121.985 119.070 0.094 0.000 2.457 166 H HA -0.104 4.490 4.556 0.064 0.000 0.294 166 H C 1.460 176.887 175.328 0.165 0.000 1.064 166 H CA 1.819 57.971 56.048 0.173 0.000 1.330 166 H CB 0.492 30.330 29.762 0.127 0.000 1.395 166 H HN 0.460 nan 8.280 nan 0.000 0.541 167 E N 0.375 120.630 120.200 0.091 0.000 2.028 167 E HA -0.076 4.313 4.350 0.065 0.000 0.191 167 E C 1.898 178.509 176.600 0.019 0.000 0.988 167 E CA 1.466 57.870 56.400 0.007 0.000 0.799 167 E CB -0.411 29.317 29.700 0.046 0.000 0.755 167 E HN 0.565 nan 8.360 nan 0.000 0.447 168 L N -0.022 121.248 121.223 0.079 0.000 2.558 168 L HA 0.245 4.624 4.340 0.065 0.000 0.225 168 L C 0.348 177.296 176.870 0.130 0.000 1.128 168 L CA 0.264 55.156 54.840 0.085 0.000 0.868 168 L CB -0.239 41.877 42.059 0.096 0.000 1.006 168 L HN 0.132 nan 8.230 nan 0.000 0.454 169 R N 0.803 121.430 120.500 0.212 0.000 3.336 169 R HA -0.189 4.190 4.340 0.065 0.000 0.260 169 R C 0.099 176.662 176.300 0.439 0.000 1.032 169 R CA 0.587 56.920 56.100 0.389 0.000 0.693 169 R CB -1.642 28.733 30.300 0.125 0.000 1.134 169 R HN 0.298 nan 8.270 nan 0.000 0.433 170 K N 1.191 121.792 120.400 0.334 0.000 2.221 170 K HA 0.618 4.977 4.320 0.065 0.000 0.258 170 K C -0.879 175.844 176.600 0.205 0.000 0.944 170 K CA -0.773 55.655 56.287 0.235 0.000 0.823 170 K CB 1.315 33.903 32.500 0.146 0.000 1.113 170 K HN 0.182 nan 8.250 nan 0.000 0.431 171 L N 3.226 124.539 121.223 0.149 0.000 2.381 171 L HA 0.658 5.037 4.340 0.065 0.000 0.268 171 L C -1.422 175.464 176.870 0.028 0.000 0.997 171 L CA -0.711 54.174 54.840 0.075 0.000 0.818 171 L CB 1.651 43.766 42.059 0.093 0.000 1.310 171 L HN 0.666 nan 8.230 nan 0.000 0.416 172 R N 4.095 124.596 120.500 0.001 0.000 2.564 172 R HA 0.443 4.822 4.340 0.065 0.000 0.284 172 R C -1.590 174.706 176.300 -0.006 0.000 1.031 172 R CA -0.813 55.295 56.100 0.014 0.000 0.904 172 R CB 1.994 32.308 30.300 0.024 0.000 1.199 172 R HN 0.544 nan 8.270 nan 0.000 0.443 173 L N 5.325 126.573 121.223 0.042 0.000 2.278 173 L HA 0.478 4.857 4.340 0.065 0.000 0.287 173 L C 0.063 177.003 176.870 0.117 0.000 1.072 173 L CA -0.099 54.725 54.840 -0.026 0.000 0.819 173 L CB 0.191 42.232 42.059 -0.030 0.000 1.176 173 L HN 0.679 nan 8.230 nan 0.000 0.435 174 I N 0.257 120.789 120.570 -0.062 0.000 3.436 174 I HA 0.630 4.840 4.170 0.065 0.000 0.296 174 I C -0.701 175.303 176.117 -0.188 0.000 1.143 174 I CA -0.938 60.340 61.300 -0.038 0.000 1.009 174 I CB 1.286 39.194 38.000 -0.152 0.000 1.301 174 I HN 0.454 nan 8.210 nan 0.000 0.503 175 D N 1.573 121.877 120.400 -0.159 0.000 3.278 175 D HA -0.199 4.481 4.640 0.065 0.000 0.233 175 D C -1.045 175.075 176.300 -0.300 0.000 1.149 175 D CA 0.994 54.898 54.000 -0.160 0.000 0.957 175 D CB -0.813 39.907 40.800 -0.134 0.000 0.913 175 D HN 0.657 nan 8.370 nan 0.000 0.409 176 W N 0.263 121.465 121.300 -0.163 0.000 3.391 176 W HA 0.413 5.109 4.660 0.060 0.000 0.372 176 W C 2.058 178.423 176.519 -0.255 0.000 1.171 176 W CA 0.008 57.178 57.345 -0.290 0.000 1.862 176 W CB 0.023 29.384 29.460 -0.165 0.000 1.048 176 W HN 0.418 nan 8.180 nan 0.000 0.726 177 G N 0.119 108.865 108.800 -0.091 0.000 2.470 177 G HA2 -0.170 3.829 3.960 0.065 0.000 0.220 177 G HA3 -0.170 3.829 3.960 0.065 0.000 0.220 177 G C 1.211 175.996 174.900 -0.192 0.000 1.121 177 G CA 0.596 45.615 45.100 -0.134 0.000 0.766 177 G HN 0.312 nan 8.290 nan 0.000 0.553 178 L N 0.224 121.317 121.223 -0.218 0.000 2.693 178 L HA 0.386 4.765 4.340 0.065 0.000 0.235 178 L C 1.615 178.391 176.870 -0.155 0.000 1.127 178 L CA -0.453 54.285 54.840 -0.170 0.000 0.914 178 L CB 0.156 42.133 42.059 -0.137 0.000 1.193 178 L HN 0.186 nan 8.230 nan 0.000 0.502 179 A N 0.829 123.532 122.820 -0.195 0.000 2.466 179 A HA 0.306 4.665 4.320 0.065 0.000 0.238 179 A C -0.064 177.464 177.584 -0.094 0.000 1.074 179 A CA 0.388 52.353 52.037 -0.120 0.000 0.774 179 A CB 0.576 19.601 19.000 0.042 0.000 1.015 179 A HN 0.248 nan 8.150 nan 0.000 0.498 180 E N -0.328 119.821 120.200 -0.085 0.000 2.412 180 E HA 0.588 4.977 4.350 0.065 0.000 0.279 180 E C -1.674 174.888 176.600 -0.064 0.000 0.984 180 E CA -0.602 55.780 56.400 -0.030 0.000 0.788 180 E CB 0.695 30.423 29.700 0.047 0.000 1.277 180 E HN 0.374 nan 8.360 nan 0.000 0.455 181 F N 2.153 122.175 119.950 0.121 0.000 2.443 181 F HA 0.266 4.832 4.527 0.066 0.000 0.353 181 F C 0.001 175.743 175.800 -0.097 0.000 1.101 181 F CA -0.140 57.886 58.000 0.044 0.000 1.226 181 F CB 0.526 39.563 39.000 0.062 0.000 1.140 181 F HN 0.369 nan 8.300 nan 0.000 0.557 182 Y N 4.240 124.488 120.300 -0.087 0.000 2.336 182 Y HA 0.314 4.907 4.550 0.072 0.000 0.335 182 Y C -0.636 175.085 175.900 -0.298 0.000 1.046 182 Y CA -0.601 57.380 58.100 -0.198 0.000 1.198 182 Y CB 0.076 38.277 38.460 -0.433 0.000 1.182 182 Y HN 0.433 nan 8.280 nan 0.000 0.502 183 H N 6.809 125.421 119.070 -0.763 0.000 2.744 183 H HA 0.270 4.866 4.556 0.067 0.000 0.339 183 H C -2.582 172.212 175.328 -0.890 0.000 1.004 183 H CA -2.200 53.441 56.048 -0.678 0.000 1.257 183 H CB 1.649 31.138 29.762 -0.455 0.000 1.552 183 H HN 0.544 nan 8.280 nan 0.000 0.522 184 P HA -0.049 nan 4.420 nan 0.000 0.260 184 P C 1.115 178.314 177.300 -0.168 0.000 1.172 184 P CA 1.606 64.555 63.100 -0.252 0.000 0.760 184 P CB 0.374 32.055 31.700 -0.031 0.000 0.773 185 G N 2.115 110.864 108.800 -0.084 0.000 2.234 185 G HA2 -0.316 3.683 3.960 0.065 0.000 0.260 185 G HA3 -0.316 3.683 3.960 0.065 0.000 0.260 185 G C 0.377 175.183 174.900 -0.157 0.000 0.987 185 G CA 0.190 45.243 45.100 -0.078 0.000 0.625 185 G HN 0.684 nan 8.290 nan 0.000 0.532 186 K N 1.429 121.671 120.400 -0.262 0.000 2.448 186 K HA 0.335 4.694 4.320 0.065 0.000 0.278 186 K C -0.039 176.245 176.600 -0.526 0.000 1.009 186 K CA 0.132 56.151 56.287 -0.447 0.000 0.995 186 K CB 0.151 32.258 32.500 -0.655 0.000 0.917 186 K HN 0.411 nan 8.250 nan 0.000 0.481 187 E N 3.155 123.068 120.200 -0.480 0.000 2.115 187 E HA 0.139 4.529 4.350 0.065 0.000 0.282 187 E C -1.180 175.142 176.600 -0.463 0.000 0.987 187 E CA -0.434 55.759 56.400 -0.346 0.000 0.797 187 E CB 0.726 30.317 29.700 -0.181 0.000 1.086 187 E HN 0.377 nan 8.360 nan 0.000 0.397 188 Y N 1.169 121.319 120.300 -0.250 0.000 2.519 188 Y HA 0.178 4.768 4.550 0.067 0.000 0.324 188 Y C 0.860 176.759 175.900 -0.002 0.000 1.214 188 Y CA -1.023 56.963 58.100 -0.190 0.000 1.260 188 Y CB 0.725 38.916 38.460 -0.449 0.000 1.311 188 Y HN 0.411 nan 8.280 nan 0.000 0.505 189 N N 0.692 119.544 118.700 0.253 0.000 2.497 189 N HA 0.024 4.803 4.740 0.065 0.000 0.268 189 N C 0.571 176.258 175.510 0.295 0.000 1.171 189 N CA 0.079 53.253 53.050 0.207 0.000 0.948 189 N CB 1.520 40.103 38.487 0.160 0.000 1.069 189 N HN 0.632 nan 8.380 nan 0.000 0.460 190 V N 1.950 121.994 119.914 0.218 0.000 3.461 190 V HA 0.184 4.343 4.120 0.065 0.000 0.267 190 V C 0.946 177.082 176.094 0.069 0.000 1.186 190 V CA 0.644 63.040 62.300 0.161 0.000 1.154 190 V CB -0.492 31.390 31.823 0.098 0.000 0.802 190 V HN 0.465 nan 8.190 nan 0.000 0.474 191 R N 1.762 122.312 120.500 0.085 0.000 4.164 191 R HA 0.442 4.821 4.340 0.065 0.000 0.195 191 R C -0.280 176.056 176.300 0.061 0.000 1.712 191 R CA 0.185 56.320 56.100 0.058 0.000 1.457 191 R CB 0.205 30.542 30.300 0.061 0.000 1.387 191 R HN 0.670 nan 8.270 nan 0.000 0.785 192 V N -2.966 116.970 119.914 0.036 0.000 3.156 192 V HA 0.943 5.103 4.120 0.065 0.000 0.311 192 V C 0.047 176.149 176.094 0.013 0.000 1.208 192 V CA -0.880 61.438 62.300 0.029 0.000 1.063 192 V CB 1.480 33.323 31.823 0.033 0.000 1.098 192 V HN 0.541 nan 8.190 nan 0.000 0.452 193 A N 0.450 123.284 122.820 0.023 0.000 5.100 193 A HA 0.041 4.400 4.320 0.065 0.000 0.533 193 A C 0.179 177.811 177.584 0.080 0.000 1.142 193 A CA 0.485 52.555 52.037 0.056 0.000 0.463 193 A CB -2.231 16.810 19.000 0.068 0.000 3.021 193 A HN 2.109 nan 8.150 nan 0.000 0.487 194 S N 0.001 115.789 115.700 0.146 0.000 2.554 194 S HA 0.484 4.993 4.470 0.065 0.000 0.278 194 S C 1.399 176.069 174.600 0.117 0.000 1.242 194 S CA 0.105 58.389 58.200 0.140 0.000 1.051 194 S CB 1.562 64.906 63.200 0.240 0.000 0.986 194 S HN 0.908 nan 8.310 nan 0.000 0.502 195 R N 1.166 121.615 120.500 -0.086 0.000 2.159 195 R HA -0.232 4.147 4.340 0.065 0.000 0.249 195 R C 1.015 177.265 176.300 -0.084 0.000 1.136 195 R CA 2.166 58.174 56.100 -0.153 0.000 0.951 195 R CB -0.504 29.615 30.300 -0.301 0.000 0.876 195 R HN 0.761 nan 8.270 nan 0.000 0.440 196 Y N -1.231 119.093 120.300 0.041 0.000 2.574 196 Y HA -0.082 4.507 4.550 0.064 0.000 0.294 196 Y C 1.044 176.689 175.900 -0.424 0.000 1.142 196 Y CA 0.582 58.557 58.100 -0.207 0.000 1.314 196 Y CB -0.112 38.098 38.460 -0.417 0.000 0.991 196 Y HN 0.089 nan 8.280 nan 0.000 0.555 197 F N -0.683 119.456 119.950 0.316 0.000 2.683 197 F HA 0.274 4.839 4.527 0.064 0.000 0.306 197 F C 0.587 176.565 175.800 0.297 0.000 1.102 197 F CA -1.003 57.185 58.000 0.314 0.000 1.244 197 F CB 0.083 39.199 39.000 0.194 0.000 1.029 197 F HN -0.348 nan 8.300 nan 0.000 0.545 198 K N 1.403 121.970 120.400 0.280 0.000 2.368 198 K HA 0.352 4.712 4.320 0.065 0.000 0.282 198 K C 0.790 177.355 176.600 -0.058 0.000 1.035 198 K CA -0.220 56.124 56.287 0.096 0.000 0.973 198 K CB 0.716 33.219 32.500 0.005 0.000 0.957 198 K HN 0.236 nan 8.250 nan 0.000 0.474 199 G N 3.337 111.987 108.800 -0.251 0.000 2.539 199 G HA2 0.090 4.089 3.960 0.065 0.000 0.258 199 G HA3 0.090 4.089 3.960 0.065 0.000 0.258 199 G C -1.765 172.710 174.900 -0.708 0.000 1.202 199 G CA -1.363 43.244 45.100 -0.822 0.000 0.851 199 G HN 0.364 nan 8.290 nan 0.000 0.556 200 P HA -0.181 nan 4.420 nan 0.000 0.217 200 P C 1.910 179.112 177.300 -0.163 0.000 1.151 200 P CA 1.600 64.422 63.100 -0.462 0.000 0.849 200 P CB 0.219 31.630 31.700 -0.481 0.000 0.787 201 E N 0.166 120.269 120.200 -0.162 0.000 2.118 201 E HA -0.172 4.218 4.350 0.065 0.000 0.195 201 E C 1.920 178.456 176.600 -0.108 0.000 0.992 201 E CA 1.297 57.660 56.400 -0.061 0.000 0.804 201 E CB -1.367 28.228 29.700 -0.175 0.000 0.741 201 E HN 0.298 nan 8.360 nan 0.000 0.458 202 L N 0.413 121.515 121.223 -0.202 0.000 2.109 202 L HA -0.050 4.329 4.340 0.065 0.000 0.207 202 L C 2.788 179.616 176.870 -0.069 0.000 1.086 202 L CA 0.702 55.452 54.840 -0.150 0.000 0.760 202 L CB -0.464 41.475 42.059 -0.201 0.000 0.910 202 L HN 0.048 nan 8.230 nan 0.000 0.437 203 L N -0.010 121.163 121.223 -0.084 0.000 2.376 203 L HA -0.082 4.297 4.340 0.065 0.000 0.219 203 L C 1.913 178.781 176.870 -0.003 0.000 1.133 203 L CA 0.559 55.378 54.840 -0.035 0.000 0.816 203 L CB -0.290 41.731 42.059 -0.064 0.000 0.933 203 L HN 0.282 nan 8.230 nan 0.000 0.449 204 V N -5.564 114.349 119.914 -0.001 0.000 3.427 204 V HA 0.228 4.387 4.120 0.065 0.000 0.305 204 V C 0.134 176.229 176.094 0.001 0.000 1.412 204 V CA -0.378 61.925 62.300 0.005 0.000 1.086 204 V CB -0.010 31.825 31.823 0.020 0.000 0.964 204 V HN 0.384 nan 8.190 nan 0.000 0.439 205 D N 0.510 120.916 120.400 0.010 0.000 2.835 205 D HA -0.181 4.499 4.640 0.065 0.000 0.230 205 D C -0.028 176.285 176.300 0.022 0.000 1.130 205 D CA 0.976 54.991 54.000 0.024 0.000 0.738 205 D CB -0.861 39.953 40.800 0.025 0.000 1.090 205 D HN 0.600 nan 8.370 nan 0.000 0.433 206 L N 1.106 122.336 121.223 0.012 0.000 2.268 206 L HA 0.111 4.490 4.340 0.065 0.000 0.289 206 L C 1.622 178.548 176.870 0.094 0.000 1.064 206 L CA -0.220 54.615 54.840 -0.009 0.000 0.824 206 L CB 0.535 42.531 42.059 -0.105 0.000 1.202 206 L HN -0.036 nan 8.230 nan 0.000 0.433 207 Q N 1.291 121.140 119.800 0.082 0.000 2.245 207 Q HA -0.071 4.308 4.340 0.065 0.000 0.201 207 Q C 0.061 176.052 176.000 -0.014 0.000 0.955 207 Q CA 0.912 56.778 55.803 0.105 0.000 0.870 207 Q CB 0.200 28.955 28.738 0.029 0.000 0.945 207 Q HN 0.774 nan 8.270 nan 0.000 0.461 208 D N 0.510 120.897 120.400 -0.022 0.000 3.085 208 D HA -0.028 4.651 4.640 0.065 0.000 0.243 208 D C -0.086 176.211 176.300 -0.005 0.000 1.232 208 D CA -0.311 53.673 54.000 -0.028 0.000 0.913 208 D CB -0.853 39.948 40.800 0.002 0.000 1.108 208 D HN 0.194 nan 8.370 nan 0.000 0.468 209 Y N -0.059 120.241 120.300 0.000 0.000 2.356 209 Y HA 0.531 5.119 4.550 0.063 0.000 0.341 209 Y C 0.277 176.131 175.900 -0.076 0.000 1.343 209 Y CA -1.032 56.955 58.100 -0.188 0.000 1.570 209 Y CB 0.376 38.683 38.460 -0.255 0.000 1.558 209 Y HN 0.109 nan 8.280 nan 0.000 0.557 210 D N -3.238 117.200 120.400 0.063 0.000 3.236 210 D HA 0.167 4.846 4.640 0.065 0.000 0.325 210 D C 0.200 176.329 176.300 -0.286 0.000 1.352 210 D CA -0.723 53.093 54.000 -0.307 0.000 0.979 210 D CB -0.014 40.401 40.800 -0.641 0.000 1.410 210 D HN 0.349 nan 8.370 nan 0.000 0.588 211 Y N 0.399 120.480 120.300 -0.365 0.000 2.228 211 Y HA -0.161 4.432 4.550 0.071 0.000 0.285 211 Y C 2.665 178.373 175.900 -0.320 0.000 1.178 211 Y CA 1.638 59.412 58.100 -0.543 0.000 1.202 211 Y CB -1.196 36.700 38.460 -0.939 0.000 0.974 211 Y HN 0.432 nan 8.280 nan 0.000 0.527 212 S N -0.054 115.643 115.700 -0.004 0.000 2.440 212 S HA -0.216 4.294 4.470 0.065 0.000 0.238 212 S C 1.959 176.627 174.600 0.114 0.000 1.010 212 S CA 1.147 59.402 58.200 0.090 0.000 0.972 212 S CB -0.909 62.385 63.200 0.156 0.000 0.774 212 S HN 0.437 nan 8.310 nan 0.000 0.501 213 L N 2.578 123.834 121.223 0.055 0.000 2.042 213 L HA -0.102 4.277 4.340 0.065 0.000 0.210 213 L C 1.601 178.543 176.870 0.121 0.000 1.076 213 L CA 2.105 56.957 54.840 0.021 0.000 0.749 213 L CB -0.933 41.041 42.059 -0.141 0.000 0.893 213 L HN 0.087 nan 8.230 nan 0.000 0.432 214 D N -0.731 119.754 120.400 0.142 0.000 2.218 214 D HA -0.161 4.519 4.640 0.065 0.000 0.204 214 D C 2.137 178.533 176.300 0.160 0.000 0.976 214 D CA 1.148 55.252 54.000 0.174 0.000 0.853 214 D CB -0.091 40.882 40.800 0.288 0.000 0.939 214 D HN 0.361 nan 8.370 nan 0.000 0.481 215 M N -0.760 118.944 119.600 0.174 0.000 2.319 215 M HA -0.084 4.435 4.480 0.065 0.000 0.265 215 M C 2.039 178.397 176.300 0.097 0.000 1.068 215 M CA 0.561 55.929 55.300 0.113 0.000 1.118 215 M CB -0.938 31.727 32.600 0.108 0.000 1.395 215 M HN 0.305 nan 8.290 nan 0.000 0.435 216 W N 1.163 122.473 121.300 0.015 0.000 2.407 216 W HA -0.107 4.591 4.660 0.063 0.000 0.305 216 W C 1.900 178.469 176.519 0.083 0.000 1.196 216 W CA 1.496 58.855 57.345 0.022 0.000 1.311 216 W CB -0.373 29.091 29.460 0.008 0.000 1.135 216 W HN 0.183 nan 8.180 nan 0.000 0.514 217 S N 1.652 117.533 115.700 0.302 0.000 2.359 217 S HA -0.256 4.253 4.470 0.065 0.000 0.224 217 S C 1.767 176.451 174.600 0.140 0.000 1.035 217 S CA 1.727 60.102 58.200 0.292 0.000 1.018 217 S CB -0.947 62.388 63.200 0.224 0.000 0.876 217 S HN 0.285 nan 8.310 nan 0.000 0.448 218 L N 2.105 123.348 121.223 0.033 0.000 2.046 218 L HA -0.003 4.376 4.340 0.065 0.000 0.208 218 L C 2.266 179.104 176.870 -0.054 0.000 1.077 218 L CA 2.024 56.852 54.840 -0.021 0.000 0.747 218 L CB -1.276 40.758 42.059 -0.042 0.000 0.896 218 L HN 0.306 nan 8.230 nan 0.000 0.432 219 G N -1.301 107.393 108.800 -0.177 0.000 2.440 219 G HA2 -0.280 3.719 3.960 0.065 0.000 0.218 219 G HA3 -0.280 3.719 3.960 0.065 0.000 0.218 219 G C 1.578 176.314 174.900 -0.272 0.000 1.154 219 G CA 1.029 45.941 45.100 -0.314 0.000 0.767 219 G HN 0.547 nan 8.290 nan 0.000 0.552 220 C N -0.028 119.149 119.300 -0.204 0.000 2.429 220 C HA 0.046 4.545 4.460 0.065 0.000 0.277 220 C C 2.777 177.808 174.990 0.068 0.000 1.262 220 C CA 1.153 60.137 59.018 -0.056 0.000 1.733 220 C CB -0.832 27.001 27.740 0.154 0.000 2.010 220 C HN 0.552 nan 8.230 nan 0.000 0.483 221 M N -0.391 119.343 119.600 0.224 0.000 2.086 221 M HA -0.154 4.365 4.480 0.065 0.000 0.261 221 M C 2.050 178.387 176.300 0.061 0.000 1.067 221 M CA 1.994 57.423 55.300 0.215 0.000 1.116 221 M CB -0.392 32.270 32.600 0.104 0.000 1.348 221 M HN 0.406 nan 8.290 nan 0.000 0.407 222 F N 0.810 120.670 119.950 -0.151 0.000 2.102 222 F HA -0.150 4.427 4.527 0.083 0.000 0.298 222 F C 2.251 177.852 175.800 -0.332 0.000 1.105 222 F CA 1.613 59.480 58.000 -0.223 0.000 1.239 222 F CB -0.819 38.037 39.000 -0.240 0.000 0.991 222 F HN 0.186 nan 8.300 nan 0.000 0.474 223 A N 0.191 122.714 122.820 -0.495 0.000 1.902 223 A HA -0.068 4.291 4.320 0.065 0.000 0.217 223 A C 2.531 179.849 177.584 -0.444 0.000 1.181 223 A CA 1.711 53.302 52.037 -0.743 0.000 0.623 223 A CB -1.807 16.456 19.000 -1.229 0.000 0.818 223 A HN 0.507 nan 8.150 nan 0.000 0.443 224 G N -0.692 107.977 108.800 -0.218 0.000 2.418 224 G HA2 -0.225 3.775 3.960 0.065 0.000 0.217 224 G HA3 -0.225 3.775 3.960 0.065 0.000 0.217 224 G C 1.643 176.514 174.900 -0.048 0.000 1.158 224 G CA 1.273 46.371 45.100 -0.003 0.000 0.771 224 G HN 0.484 nan 8.290 nan 0.000 0.545 225 M N 0.415 119.905 119.600 -0.184 0.000 2.077 225 M HA 0.071 4.590 4.480 0.065 0.000 0.261 225 M C 2.655 178.746 176.300 -0.348 0.000 1.070 225 M CA 1.517 56.669 55.300 -0.247 0.000 1.125 225 M CB -0.427 31.966 32.600 -0.344 0.000 1.339 225 M HN 0.426 nan 8.290 nan 0.000 0.409 226 I N -2.723 117.464 120.570 -0.639 0.000 2.394 226 I HA -0.159 4.050 4.170 0.065 0.000 0.251 226 I C 1.413 177.174 176.117 -0.594 0.000 1.136 226 I CA 1.501 62.364 61.300 -0.729 0.000 1.425 226 I CB -0.434 36.887 38.000 -1.131 0.000 1.079 226 I HN 0.057 nan 8.210 nan 0.000 0.425 227 F N 1.603 121.392 119.950 -0.268 0.000 2.776 227 F HA 0.359 4.925 4.527 0.066 0.000 0.300 227 F C 0.821 176.598 175.800 -0.038 0.000 1.116 227 F CA -0.390 57.548 58.000 -0.103 0.000 1.375 227 F CB -0.191 38.791 39.000 -0.031 0.000 1.109 227 F HN -0.007 nan 8.300 nan 0.000 0.585 228 R N 1.040 121.586 120.500 0.076 0.000 3.264 228 R HA -0.235 4.144 4.340 0.065 0.000 0.251 228 R C -0.099 176.252 176.300 0.086 0.000 0.971 228 R CA 0.501 56.646 56.100 0.074 0.000 0.658 228 R CB -1.748 28.596 30.300 0.073 0.000 1.095 228 R HN 0.307 nan 8.270 nan 0.000 0.443 229 K N 1.186 121.644 120.400 0.096 0.000 2.640 229 K HA 0.177 4.536 4.320 0.065 0.000 0.245 229 K C -0.957 175.647 176.600 0.006 0.000 0.962 229 K CA -0.539 55.763 56.287 0.025 0.000 0.896 229 K CB 1.341 33.845 32.500 0.007 0.000 1.147 229 K HN -0.015 nan 8.250 nan 0.000 0.445 230 E N 5.568 125.744 120.200 -0.040 0.000 2.114 230 E HA 0.345 4.734 4.350 0.065 0.000 0.266 230 E C -2.255 174.224 176.600 -0.202 0.000 0.896 230 E CA -1.812 54.574 56.400 -0.024 0.000 0.750 230 E CB 1.611 31.362 29.700 0.085 0.000 1.121 230 E HN 0.572 nan 8.360 nan 0.000 0.413 231 P HA 0.206 nan 4.420 nan 0.000 0.280 231 P C 0.658 177.844 177.300 -0.190 0.000 1.272 231 P CA -0.525 62.462 63.100 -0.187 0.000 0.819 231 P CB 0.853 32.319 31.700 -0.389 0.000 1.122 232 F N 0.253 120.015 119.950 -0.314 0.000 2.113 232 F HA 0.068 4.637 4.527 0.070 0.000 0.297 232 F C 0.693 176.178 175.800 -0.525 0.000 1.103 232 F CA 0.983 58.688 58.000 -0.491 0.000 1.248 232 F CB -0.247 38.341 39.000 -0.687 0.000 0.999 232 F HN 0.021 nan 8.300 nan 0.000 0.475 233 F N 0.416 120.299 119.950 -0.112 0.000 2.303 233 F HA 0.184 4.748 4.527 0.063 0.000 0.368 233 F C -0.657 175.136 175.800 -0.010 0.000 1.105 233 F CA -0.939 57.001 58.000 -0.101 0.000 1.153 233 F CB -0.234 38.812 39.000 0.077 0.000 1.362 233 F HN -0.143 nan 8.300 nan 0.000 0.511 234 Y N 3.136 123.384 120.300 -0.086 0.000 2.724 234 Y HA 0.529 5.118 4.550 0.065 0.000 0.332 234 Y C 0.562 176.495 175.900 0.055 0.000 1.276 234 Y CA -1.261 56.763 58.100 -0.126 0.000 1.597 234 Y CB -0.032 38.302 38.460 -0.210 0.000 1.584 234 Y HN 0.543 nan 8.280 nan 0.000 0.478 235 G N 1.714 110.588 108.800 0.122 0.000 2.448 235 G HA2 0.125 4.125 3.960 0.065 0.000 0.285 235 G HA3 0.125 4.125 3.960 0.065 0.000 0.285 235 G C 0.222 175.142 174.900 0.034 0.000 1.176 235 G CA -0.369 44.732 45.100 0.001 0.000 0.852 235 G HN 0.838 nan 8.290 nan 0.000 0.530 236 H N -0.391 118.616 119.070 -0.105 0.000 2.465 236 H HA 0.080 4.675 4.556 0.065 0.000 0.289 236 H C 0.141 175.431 175.328 -0.064 0.000 1.022 236 H CA 0.625 56.606 56.048 -0.110 0.000 1.340 236 H CB 0.675 30.378 29.762 -0.098 0.000 1.437 236 H HN 0.673 nan 8.280 nan 0.000 0.539 237 D N -1.710 118.739 120.400 0.082 0.000 2.664 237 D HA 0.027 4.706 4.640 0.065 0.000 0.292 237 D C 0.242 176.552 176.300 0.016 0.000 1.214 237 D CA -0.768 53.241 54.000 0.015 0.000 0.932 237 D CB 0.174 40.967 40.800 -0.013 0.000 1.420 237 D HN -0.259 nan 8.370 nan 0.000 0.471 238 N N -0.549 118.145 118.700 -0.010 0.000 2.205 238 N HA -0.153 4.626 4.740 0.065 0.000 0.186 238 N C 1.372 176.959 175.510 0.128 0.000 1.015 238 N CA 1.191 54.259 53.050 0.030 0.000 0.862 238 N CB -0.537 37.958 38.487 0.012 0.000 0.986 238 N HN 0.511 nan 8.380 nan 0.000 0.429 239 H N -0.657 118.409 119.070 -0.006 0.000 2.333 239 H HA -0.074 4.521 4.556 0.065 0.000 0.302 239 H C 1.294 176.617 175.328 -0.008 0.000 1.075 239 H CA 0.932 56.977 56.048 -0.005 0.000 1.348 239 H CB 0.132 29.895 29.762 0.001 0.000 1.393 239 H HN 0.170 nan 8.280 nan 0.000 0.509 240 D N 0.359 120.835 120.400 0.127 0.000 2.178 240 D HA -0.161 4.519 4.640 0.065 0.000 0.201 240 D C 2.266 178.575 176.300 0.015 0.000 0.980 240 D CA 0.804 54.826 54.000 0.037 0.000 0.842 240 D CB 0.056 40.850 40.800 -0.010 0.000 0.948 240 D HN 0.155 nan 8.370 nan 0.000 0.472 241 Q N -0.181 119.641 119.800 0.037 0.000 2.084 241 Q HA -0.100 4.279 4.340 0.065 0.000 0.202 241 Q C 1.975 177.972 176.000 -0.006 0.000 0.978 241 Q CA 1.076 56.900 55.803 0.035 0.000 0.844 241 Q CB -0.615 28.148 28.738 0.041 0.000 0.898 241 Q HN 0.395 nan 8.270 nan 0.000 0.426 242 L N -0.713 120.508 121.223 -0.003 0.000 2.093 242 L HA -0.071 4.308 4.340 0.065 0.000 0.208 242 L C 2.026 178.895 176.870 -0.001 0.000 1.085 242 L CA 1.336 56.164 54.840 -0.019 0.000 0.755 242 L CB -0.588 41.465 42.059 -0.011 0.000 0.904 242 L HN 0.137 nan 8.230 nan 0.000 0.435 243 V N -0.212 119.704 119.914 0.005 0.000 2.295 243 V HA -0.265 3.894 4.120 0.065 0.000 0.246 243 V C 2.687 178.761 176.094 -0.034 0.000 1.049 243 V CA 1.686 63.989 62.300 0.005 0.000 1.024 243 V CB -0.808 31.019 31.823 0.007 0.000 0.648 243 V HN 0.393 nan 8.190 nan 0.000 0.447 244 K N -0.085 120.300 120.400 -0.024 0.000 2.097 244 K HA -0.062 4.298 4.320 0.065 0.000 0.206 244 K C 2.001 178.627 176.600 0.044 0.000 1.049 244 K CA 1.499 57.792 56.287 0.010 0.000 0.933 244 K CB -0.516 32.027 32.500 0.071 0.000 0.717 244 K HN 0.454 nan 8.250 nan 0.000 0.442 245 I N 0.780 121.298 120.570 -0.085 0.000 2.202 245 I HA -0.225 3.984 4.170 0.065 0.000 0.242 245 I C 2.441 178.583 176.117 0.040 0.000 1.091 245 I CA 1.013 62.187 61.300 -0.210 0.000 1.368 245 I CB -0.431 37.391 38.000 -0.296 0.000 1.058 245 I HN 0.025 nan 8.210 nan 0.000 0.410 246 A N 0.942 123.819 122.820 0.094 0.000 1.940 246 A HA -0.233 4.126 4.320 0.065 0.000 0.219 246 A C 2.220 179.849 177.584 0.075 0.000 1.176 246 A CA 1.648 53.794 52.037 0.182 0.000 0.631 246 A CB -0.505 18.601 19.000 0.176 0.000 0.814 246 A HN 0.350 nan 8.150 nan 0.000 0.446 247 K N -0.722 119.605 120.400 -0.122 0.000 2.442 247 K HA 0.046 4.405 4.320 0.065 0.000 0.198 247 K C 1.345 177.928 176.600 -0.028 0.000 1.042 247 K CA 0.969 57.094 56.287 -0.269 0.000 0.958 247 K CB -0.003 32.272 32.500 -0.376 0.000 0.766 247 K HN 0.396 nan 8.250 nan 0.000 0.474 248 V N -0.187 119.775 119.914 0.080 0.000 2.743 248 V HA -0.063 4.096 4.120 0.065 0.000 0.237 248 V C 1.455 177.556 176.094 0.011 0.000 1.113 248 V CA 0.582 62.955 62.300 0.122 0.000 1.141 248 V CB 0.037 32.040 31.823 0.300 0.000 0.873 248 V HN 0.076 nan 8.190 nan 0.000 0.486 249 L N 0.850 122.103 121.223 0.050 0.000 2.395 249 L HA 0.461 4.840 4.340 0.065 0.000 0.218 249 L C 1.107 178.066 176.870 0.148 0.000 1.130 249 L CA 1.385 56.230 54.840 0.008 0.000 0.826 249 L CB -1.038 40.908 42.059 -0.187 0.000 0.941 249 L HN 0.521 nan 8.230 nan 0.000 0.451 250 G N -1.335 107.580 108.800 0.191 0.000 2.692 250 G HA2 -0.217 3.782 3.960 0.065 0.000 0.686 250 G HA3 -0.217 3.782 3.960 0.065 0.000 0.686 250 G C 0.658 175.708 174.900 0.250 0.000 1.243 250 G CA -0.060 45.160 45.100 0.200 0.000 0.782 250 G HN 0.173 nan 8.290 nan 0.000 0.625 251 T N -1.938 112.716 114.554 0.167 0.000 3.043 251 T HA 0.064 4.453 4.350 0.065 0.000 0.263 251 T C 1.529 176.243 174.700 0.023 0.000 1.094 251 T CA 1.806 63.956 62.100 0.082 0.000 1.127 251 T CB 0.024 68.923 68.868 0.051 0.000 0.905 251 T HN 0.457 nan 8.240 nan 0.000 0.490 252 D N 2.143 122.576 120.400 0.055 0.000 2.097 252 D HA -0.017 4.663 4.640 0.065 0.000 0.195 252 D C 2.443 178.767 176.300 0.039 0.000 0.989 252 D CA 1.578 55.601 54.000 0.039 0.000 0.827 252 D CB -0.959 39.873 40.800 0.052 0.000 0.966 252 D HN 0.548 nan 8.370 nan 0.000 0.456 253 G N 0.872 109.739 108.800 0.112 0.000 2.442 253 G HA2 -0.225 3.774 3.960 0.065 0.000 0.219 253 G HA3 -0.225 3.774 3.960 0.065 0.000 0.219 253 G C 1.607 176.414 174.900 -0.156 0.000 1.141 253 G CA 0.701 45.901 45.100 0.165 0.000 0.763 253 G HN 0.237 nan 8.290 nan 0.000 0.554 254 L N 1.092 121.985 121.223 -0.549 0.000 2.017 254 L HA 0.014 4.393 4.340 0.065 0.000 0.208 254 L C 2.293 179.017 176.870 -0.243 0.000 1.073 254 L CA 2.149 56.498 54.840 -0.819 0.000 0.745 254 L CB -1.050 40.633 42.059 -0.627 0.000 0.894 254 L HN 0.303 nan 8.230 nan 0.000 0.432 255 N N -0.568 118.053 118.700 -0.133 0.000 2.104 255 N HA -0.194 4.585 4.740 0.065 0.000 0.190 255 N C 1.825 177.319 175.510 -0.028 0.000 1.024 255 N CA 1.135 54.148 53.050 -0.062 0.000 0.853 255 N CB -0.266 38.196 38.487 -0.042 0.000 1.008 255 N HN 0.534 nan 8.380 nan 0.000 0.424 256 A N 0.672 123.492 122.820 -0.000 0.000 1.902 256 A HA -0.205 4.154 4.320 0.065 0.000 0.217 256 A C 2.023 179.649 177.584 0.071 0.000 1.181 256 A CA 1.123 53.178 52.037 0.030 0.000 0.623 256 A CB -0.944 18.090 19.000 0.058 0.000 0.818 256 A HN 0.474 nan 8.150 nan 0.000 0.443 257 Y N 0.734 121.012 120.300 -0.036 0.000 2.128 257 Y HA -0.195 4.395 4.550 0.066 0.000 0.284 257 Y C 1.954 177.907 175.900 0.088 0.000 1.154 257 Y CA 1.801 59.932 58.100 0.051 0.000 1.149 257 Y CB -0.512 37.953 38.460 0.008 0.000 0.976 257 Y HN 0.221 nan 8.280 nan 0.000 0.505 258 L N 0.134 121.316 121.223 -0.069 0.000 2.012 258 L HA -0.285 4.094 4.340 0.065 0.000 0.210 258 L C 2.242 179.048 176.870 -0.107 0.000 1.073 258 L CA 1.599 56.352 54.840 -0.145 0.000 0.748 258 L CB -0.732 41.277 42.059 -0.085 0.000 0.891 258 L HN 0.278 nan 8.230 nan 0.000 0.431 259 N N 0.256 118.911 118.700 -0.076 0.000 2.188 259 N HA -0.203 4.576 4.740 0.065 0.000 0.184 259 N C 1.770 177.209 175.510 -0.117 0.000 1.018 259 N CA 1.132 54.136 53.050 -0.076 0.000 0.858 259 N CB -0.173 38.281 38.487 -0.055 0.000 0.989 259 N HN 0.363 nan 8.380 nan 0.000 0.426 260 K N 0.228 120.527 120.400 -0.169 0.000 2.057 260 K HA -0.125 4.234 4.320 0.065 0.000 0.207 260 K C 0.656 176.968 176.600 -0.479 0.000 1.049 260 K CA 1.223 57.309 56.287 -0.334 0.000 0.931 260 K CB -0.068 32.171 32.500 -0.434 0.000 0.714 260 K HN 0.153 nan 8.250 nan 0.000 0.440 261 Y N 0.958 121.168 120.300 -0.149 0.000 2.532 261 Y HA 0.265 4.853 4.550 0.063 0.000 0.283 261 Y C -0.229 175.605 175.900 -0.110 0.000 1.181 261 Y CA -0.360 57.661 58.100 -0.132 0.000 1.256 261 Y CB 0.538 38.876 38.460 -0.203 0.000 1.112 261 Y HN -0.016 nan 8.280 nan 0.000 0.521 262 R N 0.247 120.732 120.500 -0.026 0.000 3.416 262 R HA -0.202 4.177 4.340 0.065 0.000 0.263 262 R C -0.766 175.523 176.300 -0.018 0.000 1.053 262 R CA 0.522 56.608 56.100 -0.024 0.000 0.705 262 R CB -2.738 27.555 30.300 -0.011 0.000 1.124 262 R HN 0.435 nan 8.270 nan 0.000 0.444 263 I N 0.325 120.873 120.570 -0.038 0.000 2.437 263 I HA 0.244 4.453 4.170 0.065 0.000 0.298 263 I C 0.665 176.752 176.117 -0.049 0.000 0.984 263 I CA -0.435 60.837 61.300 -0.047 0.000 1.214 263 I CB 1.861 39.811 38.000 -0.084 0.000 1.365 263 I HN 0.017 nan 8.210 nan 0.000 0.469 264 E N 5.628 125.805 120.200 -0.037 0.000 2.185 264 E HA 0.347 4.736 4.350 0.065 0.000 0.261 264 E C -1.280 175.299 176.600 -0.036 0.000 0.879 264 E CA -0.909 55.470 56.400 -0.036 0.000 0.756 264 E CB 1.455 31.139 29.700 -0.027 0.000 1.152 264 E HN 0.336 nan 8.360 nan 0.000 0.416 265 L N 3.423 124.619 121.223 -0.045 0.000 2.467 265 L HA 0.070 4.449 4.340 0.065 0.000 0.270 265 L C 0.246 177.086 176.870 -0.050 0.000 1.205 265 L CA 0.506 55.314 54.840 -0.054 0.000 0.828 265 L CB 0.373 42.390 42.059 -0.071 0.000 1.101 265 L HN 0.559 nan 8.230 nan 0.000 0.479 266 D N 3.740 124.107 120.400 -0.056 0.000 2.414 266 D HA 0.048 4.727 4.640 0.065 0.000 0.242 266 D C -1.466 174.801 176.300 -0.056 0.000 1.129 266 D CA -1.094 52.884 54.000 -0.037 0.000 0.885 266 D CB 0.764 41.559 40.800 -0.009 0.000 1.198 266 D HN 0.335 nan 8.370 nan 0.000 0.437 267 P HA -0.223 nan 4.420 nan 0.000 0.216 267 P C 1.376 178.652 177.300 -0.039 0.000 1.154 267 P CA 1.483 64.564 63.100 -0.031 0.000 0.865 267 P CB 0.298 31.990 31.700 -0.015 0.000 0.789 268 Q N -0.902 118.881 119.800 -0.029 0.000 2.050 268 Q HA -0.192 4.187 4.340 0.065 0.000 0.202 268 Q C 2.024 177.964 176.000 -0.099 0.000 0.980 268 Q CA 1.274 57.064 55.803 -0.022 0.000 0.840 268 Q CB -0.707 28.061 28.738 0.049 0.000 0.898 268 Q HN 0.081 nan 8.270 nan 0.000 0.424 269 L N 1.327 122.407 121.223 -0.237 0.000 2.017 269 L HA -0.184 4.195 4.340 0.065 0.000 0.208 269 L C 2.212 178.976 176.870 -0.178 0.000 1.073 269 L CA 2.300 56.911 54.840 -0.382 0.000 0.745 269 L CB -0.732 41.011 42.059 -0.527 0.000 0.894 269 L HN 0.350 nan 8.230 nan 0.000 0.432 270 E N -0.788 119.339 120.200 -0.122 0.000 2.130 270 E HA -0.270 4.119 4.350 0.065 0.000 0.196 270 E C 2.033 178.599 176.600 -0.056 0.000 0.998 270 E CA 1.221 57.576 56.400 -0.076 0.000 0.806 270 E CB -0.141 29.522 29.700 -0.061 0.000 0.738 270 E HN 0.635 nan 8.360 nan 0.000 0.459 271 A N 0.782 123.571 122.820 -0.051 0.000 1.898 271 A HA -0.133 4.226 4.320 0.065 0.000 0.216 271 A C 2.175 179.747 177.584 -0.019 0.000 1.181 271 A CA 1.046 53.064 52.037 -0.032 0.000 0.620 271 A CB -0.572 18.415 19.000 -0.021 0.000 0.819 271 A HN 0.298 nan 8.150 nan 0.000 0.442 272 L N -0.570 120.640 121.223 -0.022 0.000 2.093 272 L HA -0.142 4.237 4.340 0.065 0.000 0.208 272 L C 2.510 179.402 176.870 0.036 0.000 1.085 272 L CA 0.902 55.746 54.840 0.006 0.000 0.755 272 L CB -0.470 41.590 42.059 0.001 0.000 0.904 272 L HN 0.247 nan 8.230 nan 0.000 0.435 273 V N -0.387 119.537 119.914 0.017 0.000 2.307 273 V HA -0.075 4.084 4.120 0.065 0.000 0.245 273 V C 1.722 177.869 176.094 0.088 0.000 1.045 273 V CA 1.325 63.669 62.300 0.074 0.000 1.024 273 V CB -1.200 30.639 31.823 0.026 0.000 0.651 273 V HN 0.691 nan 8.190 nan 0.000 0.449 274 G N 0.344 109.134 108.800 -0.017 0.000 2.566 274 G HA2 -0.361 3.638 3.960 0.065 0.000 0.280 274 G HA3 -0.361 3.638 3.960 0.065 0.000 0.280 274 G C 0.094 174.881 174.900 -0.189 0.000 1.225 274 G CA 0.682 45.713 45.100 -0.114 0.000 0.966 274 G HN 0.738 nan 8.290 nan 0.000 0.560 275 R N 0.192 120.465 120.500 -0.377 0.000 2.561 275 R HA 0.651 5.030 4.340 0.065 0.000 0.297 275 R C -1.031 174.919 176.300 -0.583 0.000 0.969 275 R CA -0.770 55.139 56.100 -0.318 0.000 0.879 275 R CB 1.056 31.252 30.300 -0.175 0.000 1.178 275 R HN 0.780 nan 8.270 nan 0.000 0.445 276 H N 1.010 120.088 119.070 0.013 0.000 2.974 276 H HA 0.208 4.803 4.556 0.065 0.000 0.366 276 H C -0.660 174.680 175.328 0.020 0.000 1.155 276 H CA -0.668 55.390 56.048 0.017 0.000 1.186 276 H CB 2.157 31.936 29.762 0.029 0.000 1.799 276 H HN 0.791 nan 8.280 nan 0.000 0.541 277 S N 1.841 117.619 115.700 0.130 0.000 2.617 277 S HA 0.300 4.809 4.470 0.065 0.000 0.269 277 S C 0.458 175.094 174.600 0.059 0.000 1.292 277 S CA -0.947 57.294 58.200 0.068 0.000 1.010 277 S CB 1.800 65.019 63.200 0.031 0.000 0.944 277 S HN 0.628 nan 8.310 nan 0.000 0.536 278 R N 1.115 121.633 120.500 0.030 0.000 2.389 278 R HA 0.172 4.552 4.340 0.065 0.000 0.295 278 R C -0.672 175.582 176.300 -0.077 0.000 1.075 278 R CA -0.340 55.754 56.100 -0.011 0.000 1.005 278 R CB 0.312 30.606 30.300 -0.010 0.000 0.987 278 R HN 0.514 nan 8.270 nan 0.000 0.452 279 K N 5.982 126.302 120.400 -0.132 0.000 2.234 279 K HA 0.310 4.670 4.320 0.065 0.000 0.277 279 K C -2.383 174.026 176.600 -0.318 0.000 1.038 279 K CA -2.339 53.825 56.287 -0.204 0.000 0.888 279 K CB 1.440 33.817 32.500 -0.206 0.000 1.091 279 K HN 0.512 nan 8.250 nan 0.000 0.467 280 P HA -0.001 nan 4.420 nan 0.000 0.267 280 P C 0.307 177.481 177.300 -0.210 0.000 1.200 280 P CA -0.057 62.909 63.100 -0.224 0.000 0.772 280 P CB 0.371 32.009 31.700 -0.102 0.000 0.855 281 W N 1.469 122.840 121.300 0.119 0.000 2.342 281 W HA -0.122 4.581 4.660 0.072 0.000 0.297 281 W C 1.919 178.567 176.519 0.215 0.000 1.213 281 W CA 0.289 57.789 57.345 0.259 0.000 1.251 281 W CB -0.760 28.877 29.460 0.295 0.000 1.136 281 W HN 0.333 nan 8.180 nan 0.000 0.526 282 L N 0.558 121.974 121.223 0.321 0.000 2.353 282 L HA -0.188 4.191 4.340 0.065 0.000 0.220 282 L C 2.121 179.016 176.870 0.042 0.000 1.133 282 L CA 1.118 56.090 54.840 0.220 0.000 0.798 282 L CB -0.589 41.556 42.059 0.144 0.000 0.922 282 L HN 0.018 nan 8.230 nan 0.000 0.445 283 K N -0.456 119.831 120.400 -0.188 0.000 2.360 283 K HA -0.114 4.246 4.320 0.065 0.000 0.201 283 K C 1.253 177.566 176.600 -0.478 0.000 1.046 283 K CA 1.042 57.093 56.287 -0.394 0.000 0.945 283 K CB 0.007 32.132 32.500 -0.624 0.000 0.750 283 K HN 0.216 nan 8.250 nan 0.000 0.464 284 F N 0.238 120.117 119.950 -0.119 0.000 2.727 284 F HA 0.194 4.760 4.527 0.065 0.000 0.302 284 F C 0.953 176.748 175.800 -0.008 0.000 1.097 284 F CA -0.236 57.609 58.000 -0.258 0.000 1.330 284 F CB -0.114 38.386 39.000 -0.834 0.000 1.084 284 F HN -0.045 nan 8.300 nan 0.000 0.578 285 M N 2.122 121.884 119.600 0.269 0.000 2.235 285 M HA 0.272 4.791 4.480 0.065 0.000 0.351 285 M C -0.635 175.769 176.300 0.173 0.000 1.178 285 M CA -0.040 55.446 55.300 0.309 0.000 1.143 285 M CB 0.595 33.349 32.600 0.256 0.000 1.530 285 M HN 0.288 nan 8.290 nan 0.000 0.461 286 N N 3.043 121.843 118.700 0.165 0.000 3.039 286 N HA 0.510 5.289 4.740 0.065 0.000 0.257 286 N C -0.306 175.267 175.510 0.105 0.000 1.497 286 N CA -0.306 52.810 53.050 0.110 0.000 0.861 286 N CB 0.710 39.255 38.487 0.098 0.000 1.479 286 N HN 0.549 nan 8.380 nan 0.000 0.547 287 A N -0.522 122.344 122.820 0.077 0.000 2.024 287 A HA -0.153 4.206 4.320 0.065 0.000 0.220 287 A C 0.894 178.530 177.584 0.086 0.000 1.164 287 A CA 1.987 54.066 52.037 0.069 0.000 0.643 287 A CB -1.073 17.953 19.000 0.042 0.000 0.806 287 A HN 0.760 nan 8.150 nan 0.000 0.451 288 D N -0.249 120.208 120.400 0.095 0.000 2.224 288 D HA -0.092 4.588 4.640 0.065 0.000 0.205 288 D C 1.372 177.789 176.300 0.194 0.000 0.965 288 D CA 1.427 55.493 54.000 0.111 0.000 0.852 288 D CB -0.133 40.721 40.800 0.089 0.000 0.947 288 D HN 0.782 nan 8.370 nan 0.000 0.494 289 N N -0.625 118.184 118.700 0.181 0.000 2.181 289 N HA -0.040 4.739 4.740 0.065 0.000 0.207 289 N C 1.241 176.802 175.510 0.084 0.000 1.182 289 N CA -0.035 53.090 53.050 0.125 0.000 0.893 289 N CB -0.411 38.124 38.487 0.079 0.000 1.032 289 N HN 0.031 nan 8.380 nan 0.000 0.513 290 Q N 1.211 121.105 119.800 0.157 0.000 2.182 290 Q HA -0.321 4.058 4.340 0.065 0.000 0.213 290 Q C 1.109 177.169 176.000 0.100 0.000 1.000 290 Q CA 2.344 58.216 55.803 0.115 0.000 0.889 290 Q CB -0.495 28.313 28.738 0.117 0.000 0.932 290 Q HN 0.904 nan 8.270 nan 0.000 0.415 291 H N -2.036 117.034 119.070 0.000 0.000 2.568 291 H HA 0.077 4.673 4.556 0.067 0.000 0.275 291 H C 1.043 176.359 175.328 -0.019 0.000 1.028 291 H CA 0.620 56.665 56.048 -0.004 0.000 1.173 291 H CB 0.063 29.826 29.762 0.001 0.000 1.335 291 H HN 0.289 nan 8.280 nan 0.000 0.614 292 L N -0.267 120.741 121.223 -0.358 0.000 2.993 292 L HA 0.216 4.595 4.340 0.065 0.000 0.264 292 L C 0.165 176.861 176.870 -0.290 0.000 1.154 292 L CA -0.161 54.455 54.840 -0.373 0.000 0.972 292 L CB 1.283 43.020 42.059 -0.537 0.000 1.373 292 L HN 0.091 nan 8.230 nan 0.000 0.564 293 V N 1.072 120.850 119.914 -0.226 0.000 2.838 293 V HA 0.116 4.276 4.120 0.065 0.000 0.356 293 V C 1.016 177.052 176.094 -0.096 0.000 1.302 293 V CA -0.256 61.901 62.300 -0.238 0.000 1.495 293 V CB -0.484 31.231 31.823 -0.179 0.000 1.505 293 V HN 0.377 nan 8.190 nan 0.000 0.574 294 S N 1.347 117.012 115.700 -0.058 0.000 2.596 294 S HA 0.251 4.760 4.470 0.065 0.000 0.260 294 S C -1.390 173.217 174.600 0.012 0.000 1.336 294 S CA -0.708 57.494 58.200 0.004 0.000 0.993 294 S CB 0.647 63.869 63.200 0.038 0.000 0.923 294 S HN 0.272 nan 8.310 nan 0.000 0.567 295 P HA -0.069 nan 4.420 nan 0.000 0.216 295 P C 1.385 178.722 177.300 0.063 0.000 1.150 295 P CA 1.008 64.140 63.100 0.053 0.000 0.837 295 P CB 0.045 31.781 31.700 0.060 0.000 0.786 296 E N -0.542 119.717 120.200 0.098 0.000 2.106 296 E HA -0.105 4.284 4.350 0.065 0.000 0.192 296 E C 2.030 178.634 176.600 0.007 0.000 0.984 296 E CA 1.303 57.807 56.400 0.173 0.000 0.806 296 E CB -0.761 29.094 29.700 0.259 0.000 0.750 296 E HN 0.176 nan 8.360 nan 0.000 0.458 297 A N 1.375 124.147 122.820 -0.080 0.000 1.898 297 A HA -0.117 4.243 4.320 0.065 0.000 0.216 297 A C 2.186 179.604 177.584 -0.278 0.000 1.181 297 A CA 0.824 52.627 52.037 -0.391 0.000 0.620 297 A CB -0.327 18.520 19.000 -0.255 0.000 0.819 297 A HN 0.103 nan 8.150 nan 0.000 0.442 298 I N 0.374 120.821 120.570 -0.205 0.000 2.252 298 I HA -0.203 4.006 4.170 0.065 0.000 0.245 298 I C 2.147 178.137 176.117 -0.213 0.000 1.102 298 I CA 2.122 63.289 61.300 -0.222 0.000 1.385 298 I CB -1.392 36.597 38.000 -0.018 0.000 1.064 298 I HN 0.447 nan 8.210 nan 0.000 0.414 299 D N 0.551 120.906 120.400 -0.074 0.000 2.117 299 D HA -0.273 4.406 4.640 0.065 0.000 0.197 299 D C 2.187 178.423 176.300 -0.108 0.000 0.987 299 D CA 1.123 55.126 54.000 0.005 0.000 0.829 299 D CB -0.109 40.790 40.800 0.166 0.000 0.961 299 D HN 0.186 nan 8.370 nan 0.000 0.460 300 F N 0.603 120.241 119.950 -0.519 0.000 2.102 300 F HA -0.069 4.487 4.527 0.048 0.000 0.298 300 F C 1.906 177.380 175.800 -0.544 0.000 1.105 300 F CA 0.972 58.492 58.000 -0.799 0.000 1.239 300 F CB -0.811 37.452 39.000 -1.229 0.000 0.991 300 F HN 0.095 nan 8.300 nan 0.000 0.474 301 L N 0.922 121.766 121.223 -0.631 0.000 2.042 301 L HA -0.217 4.162 4.340 0.065 0.000 0.210 301 L C 1.986 178.426 176.870 -0.716 0.000 1.076 301 L CA 2.552 56.967 54.840 -0.709 0.000 0.749 301 L CB -1.381 40.252 42.059 -0.711 0.000 0.893 301 L HN 0.283 nan 8.230 nan 0.000 0.432 302 D N -0.666 119.378 120.400 -0.593 0.000 2.182 302 D HA -0.220 4.459 4.640 0.065 0.000 0.201 302 D C 1.875 178.118 176.300 -0.094 0.000 0.986 302 D CA 1.403 55.278 54.000 -0.208 0.000 0.847 302 D CB -0.003 40.834 40.800 0.060 0.000 0.942 302 D HN 0.392 nan 8.370 nan 0.000 0.467 303 K N -0.672 119.617 120.400 -0.184 0.000 2.487 303 K HA 0.113 4.473 4.320 0.065 0.000 0.192 303 K C 1.498 177.993 176.600 -0.175 0.000 1.027 303 K CA 0.100 56.323 56.287 -0.107 0.000 1.054 303 K CB 0.466 32.942 32.500 -0.040 0.000 0.824 303 K HN 0.276 nan 8.250 nan 0.000 0.510 304 L N -0.041 120.984 121.223 -0.329 0.000 2.349 304 L HA 0.117 4.496 4.340 0.065 0.000 0.200 304 L C 0.734 177.496 176.870 -0.181 0.000 1.064 304 L CA 0.180 54.829 54.840 -0.318 0.000 0.821 304 L CB 0.192 41.910 42.059 -0.569 0.000 1.027 304 L HN 0.077 nan 8.230 nan 0.000 0.476 305 L N 2.607 123.682 121.223 -0.247 0.000 2.399 305 L HA 0.192 4.571 4.340 0.065 0.000 0.257 305 L C -0.365 176.608 176.870 0.173 0.000 1.236 305 L CA -0.054 54.664 54.840 -0.204 0.000 1.144 305 L CB -0.428 41.453 42.059 -0.296 0.000 1.379 305 L HN 0.149 nan 8.230 nan 0.000 0.414 306 R N 0.641 121.313 120.500 0.285 0.000 2.562 306 R HA 0.230 4.610 4.340 0.065 0.000 0.298 306 R C 0.235 176.623 176.300 0.148 0.000 0.961 306 R CA -0.775 55.439 56.100 0.189 0.000 0.881 306 R CB 1.428 31.810 30.300 0.137 0.000 1.159 306 R HN 0.168 nan 8.270 nan 0.000 0.450 307 Y N 0.392 120.681 120.300 -0.017 0.000 2.070 307 Y HA -0.212 4.378 4.550 0.066 0.000 0.280 307 Y C 1.173 176.614 175.900 -0.765 0.000 1.148 307 Y CA 1.556 59.367 58.100 -0.481 0.000 1.125 307 Y CB -0.082 38.080 38.460 -0.497 0.000 0.975 307 Y HN 0.471 nan 8.280 nan 0.000 0.492 308 D N 0.515 120.791 120.400 -0.207 0.000 2.349 308 D HA -0.081 4.598 4.640 0.065 0.000 0.266 308 D C 1.341 177.650 176.300 0.015 0.000 1.293 308 D CA 0.155 54.172 54.000 0.029 0.000 0.926 308 D CB 0.059 41.000 40.800 0.234 0.000 1.090 308 D HN 0.472 nan 8.370 nan 0.000 0.502 309 H N 2.940 122.061 119.070 0.085 0.000 2.422 309 H HA -0.157 4.438 4.556 0.064 0.000 0.298 309 H C 0.895 176.294 175.328 0.118 0.000 1.098 309 H CA 0.973 57.068 56.048 0.079 0.000 1.315 309 H CB -0.084 29.706 29.762 0.047 0.000 1.382 309 H HN 0.546 nan 8.280 nan 0.000 0.523 310 Q N 0.538 120.175 119.800 -0.272 0.000 2.369 310 Q HA -0.053 4.327 4.340 0.065 0.000 0.206 310 Q C 1.755 177.770 176.000 0.024 0.000 0.963 310 Q CA 0.745 56.508 55.803 -0.066 0.000 0.894 310 Q CB 0.191 28.896 28.738 -0.054 0.000 0.965 310 Q HN 0.678 nan 8.270 nan 0.000 0.475 311 E N 0.461 120.686 120.200 0.042 0.000 2.170 311 E HA -0.007 4.382 4.350 0.065 0.000 0.191 311 E C 0.091 176.732 176.600 0.069 0.000 0.981 311 E CA -0.087 56.353 56.400 0.066 0.000 0.830 311 E CB 0.361 30.111 29.700 0.084 0.000 0.775 311 E HN 0.230 nan 8.360 nan 0.000 0.470 312 R N 1.064 121.612 120.500 0.080 0.000 2.756 312 R HA 0.071 4.450 4.340 0.065 0.000 0.264 312 R C 0.190 176.525 176.300 0.058 0.000 1.026 312 R CA -0.080 56.063 56.100 0.071 0.000 1.121 312 R CB 0.341 30.704 30.300 0.104 0.000 0.999 312 R HN 0.046 nan 8.270 nan 0.000 0.449 313 L N 1.525 122.770 121.223 0.036 0.000 2.461 313 L HA 0.070 4.449 4.340 0.065 0.000 0.272 313 L C 1.169 178.082 176.870 0.072 0.000 1.197 313 L CA -0.087 54.789 54.840 0.060 0.000 0.836 313 L CB 0.375 42.479 42.059 0.075 0.000 1.105 313 L HN 0.766 nan 8.230 nan 0.000 0.477 314 T N -0.975 113.624 114.554 0.076 0.000 2.816 314 T HA 0.372 4.761 4.350 0.065 0.000 0.282 314 T C 1.116 175.880 174.700 0.107 0.000 0.993 314 T CA -0.246 61.905 62.100 0.084 0.000 0.994 314 T CB 1.501 70.389 68.868 0.033 0.000 1.025 314 T HN 0.636 nan 8.240 nan 0.000 0.529 315 A N 0.573 123.480 122.820 0.144 0.000 1.902 315 A HA 0.003 4.362 4.320 0.065 0.000 0.217 315 A C 2.152 179.760 177.584 0.040 0.000 1.181 315 A CA 1.488 53.578 52.037 0.088 0.000 0.623 315 A CB -1.050 17.991 19.000 0.068 0.000 0.818 315 A HN 0.802 nan 8.150 nan 0.000 0.443 316 L N 0.075 121.333 121.223 0.059 0.000 2.046 316 L HA -0.165 4.214 4.340 0.065 0.000 0.208 316 L C 2.259 179.159 176.870 0.049 0.000 1.077 316 L CA 2.386 57.248 54.840 0.036 0.000 0.747 316 L CB -0.600 41.483 42.059 0.040 0.000 0.896 316 L HN 0.525 nan 8.230 nan 0.000 0.432 317 E N -0.607 119.636 120.200 0.071 0.000 2.051 317 E HA -0.238 4.151 4.350 0.065 0.000 0.192 317 E C 2.187 178.896 176.600 0.182 0.000 0.991 317 E CA 1.132 57.597 56.400 0.108 0.000 0.799 317 E CB -0.353 29.411 29.700 0.106 0.000 0.748 317 E HN 0.643 nan 8.360 nan 0.000 0.449 318 A N 1.327 124.274 122.820 0.211 0.000 1.892 318 A HA -0.244 4.115 4.320 0.065 0.000 0.218 318 A C 2.181 179.906 177.584 0.236 0.000 1.188 318 A CA 1.754 54.017 52.037 0.377 0.000 0.631 318 A CB -0.600 18.630 19.000 0.383 0.000 0.822 318 A HN 0.174 nan 8.150 nan 0.000 0.447 319 M N -0.142 119.472 119.600 0.023 0.000 2.267 319 M HA -0.127 4.392 4.480 0.065 0.000 0.263 319 M C 2.003 178.419 176.300 0.194 0.000 1.063 319 M CA 1.835 57.101 55.300 -0.056 0.000 1.090 319 M CB -0.510 31.988 32.600 -0.170 0.000 1.392 319 M HN 0.702 nan 8.290 nan 0.000 0.422 320 T N -3.721 110.943 114.554 0.183 0.000 3.107 320 T HA -0.001 4.389 4.350 0.065 0.000 0.249 320 T C 0.667 175.476 174.700 0.183 0.000 1.096 320 T CA -0.202 61.996 62.100 0.164 0.000 1.012 320 T CB -0.419 68.509 68.868 0.101 0.000 0.977 320 T HN 0.309 nan 8.240 nan 0.000 0.527 321 H N 2.825 122.013 119.070 0.196 0.000 2.928 321 H HA 0.116 4.703 4.556 0.052 0.000 0.338 321 H C -1.832 173.546 175.328 0.083 0.000 1.047 321 H CA -1.434 54.700 56.048 0.144 0.000 1.435 321 H CB 1.475 31.324 29.762 0.145 0.000 1.428 321 H HN -0.015 nan 8.280 nan 0.000 0.590 322 P HA -0.201 nan 4.420 nan 0.000 0.218 322 P C 1.124 178.443 177.300 0.032 0.000 1.146 322 P CA 1.132 64.193 63.100 -0.066 0.000 0.813 322 P CB -0.248 31.360 31.700 -0.155 0.000 0.778 323 Y N -0.457 119.871 120.300 0.047 0.000 2.241 323 Y HA -0.191 4.391 4.550 0.053 0.000 0.286 323 Y C 1.356 176.921 175.900 -0.558 0.000 1.166 323 Y CA 1.557 59.446 58.100 -0.352 0.000 1.203 323 Y CB -0.823 37.155 38.460 -0.804 0.000 0.977 323 Y HN -0.101 nan 8.280 nan 0.000 0.529 324 F N 0.391 120.221 119.950 -0.199 0.000 2.693 324 F HA 0.100 4.655 4.527 0.047 0.000 0.303 324 F C 2.029 177.651 175.800 -0.297 0.000 1.097 324 F CA 0.213 58.004 58.000 -0.348 0.000 1.330 324 F CB -0.525 38.298 39.000 -0.296 0.000 1.067 324 F HN 0.130 nan 8.300 nan 0.000 0.565 325 Q N 0.794 120.553 119.800 -0.067 0.000 2.152 325 Q HA -0.302 4.077 4.340 0.065 0.000 0.206 325 Q C 1.913 177.869 176.000 -0.073 0.000 0.985 325 Q CA 2.212 57.978 55.803 -0.062 0.000 0.863 325 Q CB -0.736 27.972 28.738 -0.051 0.000 0.904 325 Q HN 0.569 nan 8.270 nan 0.000 0.422 326 Q N 0.113 119.875 119.800 -0.064 0.000 2.123 326 Q HA -0.090 4.290 4.340 0.065 0.000 0.199 326 Q C 2.042 178.064 176.000 0.037 0.000 0.966 326 Q CA 1.580 57.381 55.803 -0.003 0.000 0.845 326 Q CB 0.118 28.888 28.738 0.054 0.000 0.907 326 Q HN 0.404 nan 8.270 nan 0.000 0.439 327 V N 1.080 120.984 119.914 -0.017 0.000 2.343 327 V HA -0.281 3.878 4.120 0.065 0.000 0.247 327 V C 2.351 178.305 176.094 -0.233 0.000 1.051 327 V CA 2.047 64.281 62.300 -0.111 0.000 1.036 327 V CB -0.629 30.966 31.823 -0.380 0.000 0.654 327 V HN 0.345 nan 8.190 nan 0.000 0.451 328 R N 0.281 120.587 120.500 -0.323 0.000 2.070 328 R HA -0.114 4.265 4.340 0.065 0.000 0.233 328 R C 2.521 178.768 176.300 -0.088 0.000 1.137 328 R CA 1.537 57.498 56.100 -0.232 0.000 0.945 328 R CB -0.745 29.459 30.300 -0.160 0.000 0.845 328 R HN 0.523 nan 8.270 nan 0.000 0.430 329 A N 1.452 124.233 122.820 -0.065 0.000 1.908 329 A HA -0.165 4.194 4.320 0.065 0.000 0.218 329 A C 2.404 179.972 177.584 -0.028 0.000 1.181 329 A CA 1.876 53.890 52.037 -0.038 0.000 0.627 329 A CB -0.674 18.302 19.000 -0.039 0.000 0.818 329 A HN 0.428 nan 8.150 nan 0.000 0.445 330 A N -0.619 122.189 122.820 -0.020 0.000 1.933 330 A HA -0.180 4.179 4.320 0.065 0.000 0.218 330 A C 2.032 179.622 177.584 0.009 0.000 1.175 330 A CA 1.823 53.858 52.037 -0.003 0.000 0.628 330 A CB -0.495 18.529 19.000 0.039 0.000 0.814 330 A HN 0.681 nan 8.150 nan 0.000 0.444 331 E N 0.174 120.381 120.200 0.011 0.000 2.106 331 E HA -0.130 4.260 4.350 0.065 0.000 0.192 331 E C 0.244 176.857 176.600 0.022 0.000 0.984 331 E CA 0.720 57.140 56.400 0.033 0.000 0.806 331 E CB -0.094 29.635 29.700 0.048 0.000 0.750 331 E HN 0.489 nan 8.360 nan 0.000 0.458 332 N N 1.045 119.750 118.700 0.007 0.000 2.906 332 N HA 0.057 4.837 4.740 0.065 0.000 0.282 332 N C -1.106 174.405 175.510 0.000 0.000 1.293 332 N CA 0.191 53.245 53.050 0.007 0.000 1.059 332 N CB 0.756 39.244 38.487 0.002 0.000 1.388 332 N HN -0.041 nan 8.380 nan 0.000 0.533 333 S N 0.000 115.701 115.700 0.002 0.000 2.498 333 S HA 0.000 4.509 4.470 0.065 0.000 0.327 333 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 333 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517