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 2pq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRKIVFFDID GTLLDEQKQL PLSTIEAVRR LKQSGVYVAI ATGRAPFXFE DATA SEQUENCE HVRKQLGIDS FVSFNGQYVV FEGNVLYKQP LRREKVRALT EEAHKNGHPL DATA SEQUENCE VFXDAEKXRA SIGDHPHIHV SXASLKFAHP PVDPLYYENK DIYQALLFCR DATA SEQUENCE AEEEEPYVRN YPEFRFVRWH DVSTDVLPAG GSKAEGIRXX IEKLGIDKKD DATA SEQUENCE VYAFGDGLND IEXLSFVGTG VAXGNAHEEV KRVADFVTKP VDKEGIWYGL DATA SEQUENCE KQLQLI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.912 174.900 0.019 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 R N 0.526 121.037 120.500 0.018 0.000 2.623 3 R HA 0.255 4.594 4.340 -0.001 0.000 0.271 3 R C -0.212 176.118 176.300 0.050 0.000 1.043 3 R CA 0.327 56.445 56.100 0.030 0.000 1.083 3 R CB 0.539 30.851 30.300 0.019 0.000 0.974 3 R HN 0.417 nan 8.270 nan 0.000 0.436 4 K N 2.026 122.467 120.400 0.069 0.000 2.203 4 K HA 0.537 4.857 4.320 -0.001 0.000 0.251 4 K C -0.328 176.338 176.600 0.109 0.000 0.944 4 K CA -0.643 55.712 56.287 0.113 0.000 0.829 4 K CB 1.993 34.559 32.500 0.110 0.000 1.125 4 K HN 0.455 nan 8.250 nan 0.000 0.430 5 I N 1.462 122.120 120.570 0.146 0.000 2.769 5 I HA 0.397 4.566 4.170 -0.001 0.000 0.298 5 I C -1.587 174.560 176.117 0.050 0.000 1.128 5 I CA -1.055 60.292 61.300 0.078 0.000 1.031 5 I CB 1.922 39.940 38.000 0.031 0.000 1.235 5 I HN 0.269 nan 8.210 nan 0.000 0.423 6 V N 6.882 126.711 119.914 -0.143 0.000 2.487 6 V HA 0.460 4.580 4.120 -0.001 0.000 0.298 6 V C -0.895 174.918 176.094 -0.468 0.000 1.028 6 V CA -0.452 61.716 62.300 -0.220 0.000 0.860 6 V CB 1.602 33.200 31.823 -0.374 0.000 0.991 6 V HN 0.452 nan 8.190 nan 0.000 0.427 7 F N 4.379 124.222 119.950 -0.178 0.000 2.436 7 F HA 0.716 5.243 4.527 -0.000 0.000 0.340 7 F C -0.262 175.414 175.800 -0.207 0.000 1.113 7 F CA -0.429 57.512 58.000 -0.098 0.000 1.022 7 F CB 1.402 40.431 39.000 0.048 0.000 1.128 7 F HN 0.293 nan 8.300 nan 0.000 0.466 8 F N 1.517 121.629 119.950 0.270 0.000 2.522 8 F HA 0.362 4.889 4.527 -0.001 0.000 0.324 8 F C 0.140 175.999 175.800 0.099 0.000 1.077 8 F CA -0.936 57.165 58.000 0.168 0.000 0.944 8 F CB 1.221 40.239 39.000 0.029 0.000 1.175 8 F HN 0.330 nan 8.300 nan 0.000 0.468 9 D N 0.796 121.359 120.400 0.271 0.000 2.385 9 D HA 0.401 5.041 4.640 -0.001 0.000 0.254 9 D C 0.703 177.016 176.300 0.022 0.000 1.053 9 D CA -0.194 53.851 54.000 0.076 0.000 0.992 9 D CB 1.746 42.582 40.800 0.061 0.000 1.145 9 D HN 0.315 nan 8.370 nan 0.000 0.523 10 I N 0.319 120.829 120.570 -0.100 0.000 2.368 10 I HA -0.046 4.124 4.170 -0.001 0.000 0.238 10 I C 0.529 176.618 176.117 -0.047 0.000 1.076 10 I CA 0.475 61.712 61.300 -0.106 0.000 1.397 10 I CB -0.282 37.607 38.000 -0.185 0.000 1.141 10 I HN 0.253 nan 8.210 nan 0.000 0.430 11 D N 1.430 121.806 120.400 -0.041 0.000 2.450 11 D HA 0.265 4.905 4.640 -0.001 0.000 0.247 11 D C 1.321 177.635 176.300 0.023 0.000 1.162 11 D CA 1.293 55.288 54.000 -0.008 0.000 0.879 11 D CB 0.547 41.339 40.800 -0.013 0.000 1.163 11 D HN 0.495 nan 8.370 nan 0.000 0.472 12 G N 2.260 111.079 108.800 0.031 0.000 2.196 12 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.268 12 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.268 12 G C 1.078 176.024 174.900 0.075 0.000 0.975 12 G CA 1.219 46.350 45.100 0.051 0.000 0.648 12 G HN 0.556 nan 8.290 nan 0.000 0.538 13 T N -0.584 114.012 114.554 0.070 0.000 3.391 13 T HA 0.335 4.684 4.350 -0.001 0.000 0.233 13 T C 2.335 177.044 174.700 0.015 0.000 0.960 13 T CA 0.797 62.964 62.100 0.111 0.000 1.342 13 T CB -0.064 68.914 68.868 0.183 0.000 1.124 13 T HN 0.107 nan 8.240 nan 0.000 0.396 14 L N 0.383 121.576 121.223 -0.048 0.000 2.127 14 L HA 0.307 4.646 4.340 -0.001 0.000 0.203 14 L C 0.364 177.172 176.870 -0.103 0.000 1.080 14 L CA 0.681 55.428 54.840 -0.155 0.000 0.768 14 L CB -0.073 41.872 42.059 -0.190 0.000 0.924 14 L HN 0.119 nan 8.230 nan 0.000 0.444 15 L N 0.147 121.333 121.223 -0.062 0.000 2.343 15 L HA 0.214 4.553 4.340 -0.001 0.000 0.275 15 L C -0.233 176.633 176.870 -0.008 0.000 1.056 15 L CA -0.958 53.860 54.840 -0.036 0.000 0.804 15 L CB 1.158 43.203 42.059 -0.022 0.000 1.203 15 L HN 0.128 nan 8.230 nan 0.000 0.440 16 D N 0.514 120.913 120.400 -0.001 0.000 2.453 16 D HA 0.044 4.683 4.640 -0.001 0.000 0.282 16 D C 0.613 176.925 176.300 0.020 0.000 1.222 16 D CA -0.332 53.674 54.000 0.011 0.000 1.079 16 D CB 0.468 41.272 40.800 0.007 0.000 1.128 16 D HN 0.419 nan 8.370 nan 0.000 0.568 17 E N -1.439 118.775 120.200 0.022 0.000 2.204 17 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 17 E C 1.468 178.085 176.600 0.029 0.000 0.989 17 E CA 1.043 57.459 56.400 0.027 0.000 0.824 17 E CB -0.167 29.548 29.700 0.026 0.000 0.756 17 E HN 0.316 nan 8.360 nan 0.000 0.477 18 Q N 0.165 119.980 119.800 0.024 0.000 2.320 18 Q HA 0.187 4.527 4.340 -0.001 0.000 0.201 18 Q C -0.357 175.662 176.000 0.031 0.000 0.910 18 Q CA 0.101 55.919 55.803 0.025 0.000 0.946 18 Q CB 0.241 28.989 28.738 0.017 0.000 1.062 18 Q HN 0.081 nan 8.270 nan 0.000 0.503 19 K N -0.225 120.196 120.400 0.034 0.000 3.129 19 K HA -0.176 4.143 4.320 -0.001 0.000 0.273 19 K C -0.441 176.186 176.600 0.045 0.000 1.123 19 K CA 0.355 56.671 56.287 0.047 0.000 0.800 19 K CB -0.906 31.637 32.500 0.073 0.000 1.238 19 K HN 0.220 nan 8.250 nan 0.000 0.492 20 Q N 0.319 120.131 119.800 0.021 0.000 2.215 20 Q HA 0.410 4.750 4.340 -0.001 0.000 0.256 20 Q C -0.398 175.593 176.000 -0.014 0.000 0.972 20 Q CA -0.877 54.932 55.803 0.010 0.000 0.889 20 Q CB 1.405 30.145 28.738 0.004 0.000 1.281 20 Q HN 0.200 nan 8.270 nan 0.000 0.456 21 L N 3.351 124.557 121.223 -0.028 0.000 2.260 21 L HA 0.386 4.725 4.340 -0.001 0.000 0.289 21 L C -2.300 174.538 176.870 -0.053 0.000 1.057 21 L CA -1.482 53.325 54.840 -0.055 0.000 0.811 21 L CB 0.795 42.813 42.059 -0.069 0.000 1.184 21 L HN 0.338 nan 8.230 nan 0.000 0.429 22 P HA 0.033 nan 4.420 nan 0.000 0.268 22 P C 0.606 177.865 177.300 -0.068 0.000 1.205 22 P CA -0.382 62.686 63.100 -0.054 0.000 0.771 22 P CB 0.704 32.378 31.700 -0.044 0.000 0.858 23 L N 2.857 124.037 121.223 -0.073 0.000 2.012 23 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 23 L C 2.240 179.042 176.870 -0.113 0.000 1.073 23 L CA 2.353 57.140 54.840 -0.089 0.000 0.748 23 L CB -1.539 40.463 42.059 -0.095 0.000 0.891 23 L HN 0.430 nan 8.230 nan 0.000 0.431 24 S N -3.021 112.598 115.700 -0.134 0.000 2.419 24 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 24 S C 1.856 176.446 174.600 -0.018 0.000 1.016 24 S CA 1.508 59.604 58.200 -0.174 0.000 0.974 24 S CB -0.882 62.192 63.200 -0.210 0.000 0.786 24 S HN 0.459 nan 8.310 nan 0.000 0.492 25 T N 2.649 117.180 114.554 -0.038 0.000 2.812 25 T HA 0.212 4.562 4.350 -0.001 0.000 0.264 25 T C 1.694 176.344 174.700 -0.084 0.000 1.042 25 T CA 1.119 63.175 62.100 -0.073 0.000 1.140 25 T CB -0.400 68.377 68.868 -0.152 0.000 0.870 25 T HN 0.397 nan 8.240 nan 0.000 0.445 26 I N 0.918 121.441 120.570 -0.078 0.000 2.226 26 I HA -0.133 4.036 4.170 -0.001 0.000 0.245 26 I C 2.847 178.948 176.117 -0.025 0.000 1.100 26 I CA 1.082 62.341 61.300 -0.067 0.000 1.374 26 I CB -0.300 37.661 38.000 -0.064 0.000 1.057 26 I HN 0.142 nan 8.210 nan 0.000 0.413 27 E N 1.163 121.359 120.200 -0.007 0.000 2.051 27 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 27 E C 2.297 179.021 176.600 0.206 0.000 0.991 27 E CA 1.568 58.002 56.400 0.057 0.000 0.799 27 E CB -0.236 29.425 29.700 -0.065 0.000 0.748 27 E HN 0.449 nan 8.360 nan 0.000 0.449 28 A N 0.806 123.799 122.820 0.288 0.000 1.859 28 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 28 A C 2.625 180.247 177.584 0.065 0.000 1.198 28 A CA 2.268 54.456 52.037 0.251 0.000 0.629 28 A CB -1.059 18.043 19.000 0.170 0.000 0.830 28 A HN 0.175 nan 8.150 nan 0.000 0.446 29 V N 0.522 120.428 119.914 -0.013 0.000 2.380 29 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 29 V C 2.671 178.759 176.094 -0.010 0.000 1.063 29 V CA 2.439 64.719 62.300 -0.033 0.000 1.055 29 V CB -0.990 30.777 31.823 -0.092 0.000 0.657 29 V HN 0.694 nan 8.190 nan 0.000 0.455 30 R N 0.132 120.637 120.500 0.007 0.000 2.082 30 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 30 R C 2.579 178.891 176.300 0.019 0.000 1.136 30 R CA 1.742 57.849 56.100 0.011 0.000 0.935 30 R CB -0.271 30.044 30.300 0.024 0.000 0.842 30 R HN 0.306 nan 8.270 nan 0.000 0.430 31 R N 0.604 121.134 120.500 0.051 0.000 2.105 31 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 31 R C 2.294 178.584 176.300 -0.017 0.000 1.135 31 R CA 0.895 57.013 56.100 0.029 0.000 0.967 31 R CB -1.087 29.242 30.300 0.047 0.000 0.861 31 R HN 0.275 nan 8.270 nan 0.000 0.442 32 L N 1.467 122.675 121.223 -0.025 0.000 2.083 32 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 32 L C 2.138 178.986 176.870 -0.036 0.000 1.083 32 L CA 1.825 56.639 54.840 -0.044 0.000 0.752 32 L CB -0.320 41.724 42.059 -0.025 0.000 0.899 32 L HN 0.085 nan 8.230 nan 0.000 0.433 33 K N -0.894 119.488 120.400 -0.030 0.000 2.031 33 K HA -0.183 4.137 4.320 -0.001 0.000 0.205 33 K C 1.909 178.498 176.600 -0.019 0.000 1.049 33 K CA 1.463 57.729 56.287 -0.034 0.000 0.939 33 K CB -0.167 32.307 32.500 -0.043 0.000 0.717 33 K HN 0.535 nan 8.250 nan 0.000 0.438 34 Q N 0.222 120.013 119.800 -0.014 0.000 2.437 34 Q HA -0.048 4.291 4.340 -0.001 0.000 0.210 34 Q C 1.517 177.512 176.000 -0.009 0.000 0.972 34 Q CA 1.316 57.114 55.803 -0.007 0.000 0.903 34 Q CB 0.109 28.846 28.738 -0.002 0.000 0.967 34 Q HN -0.013 nan 8.270 nan 0.000 0.486 35 S N -0.834 114.856 115.700 -0.017 0.000 2.575 35 S HA 0.292 4.762 4.470 -0.001 0.000 0.215 35 S C 1.197 175.789 174.600 -0.015 0.000 0.966 35 S CA 0.556 58.742 58.200 -0.023 0.000 0.911 35 S CB -0.137 63.037 63.200 -0.045 0.000 0.780 35 S HN 0.791 nan 8.310 nan 0.000 0.514 36 G N 0.387 109.186 108.800 -0.002 0.000 2.179 36 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 36 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 36 G C 0.087 175.008 174.900 0.035 0.000 0.977 36 G CA 0.240 45.352 45.100 0.019 0.000 0.641 36 G HN 0.577 nan 8.290 nan 0.000 0.533 37 V N 1.099 121.017 119.914 0.008 0.000 2.488 37 V HA 0.409 4.528 4.120 -0.001 0.000 0.277 37 V C 0.594 176.715 176.094 0.044 0.000 1.046 37 V CA -0.752 61.556 62.300 0.013 0.000 0.986 37 V CB 0.999 32.788 31.823 -0.056 0.000 0.989 37 V HN 0.279 nan 8.190 nan 0.000 0.475 38 Y N 4.679 124.950 120.300 -0.047 0.000 2.442 38 Y HA 0.362 4.912 4.550 -0.001 0.000 0.330 38 Y C 0.161 176.001 175.900 -0.099 0.000 1.129 38 Y CA 0.252 58.320 58.100 -0.053 0.000 1.365 38 Y CB 1.043 39.478 38.460 -0.042 0.000 1.233 38 Y HN 0.410 nan 8.280 nan 0.000 0.529 39 V N 5.925 125.610 119.914 -0.381 0.000 2.459 39 V HA 0.861 4.981 4.120 -0.001 0.000 0.295 39 V C -0.188 175.762 176.094 -0.239 0.000 1.029 39 V CA -0.298 61.879 62.300 -0.204 0.000 0.874 39 V CB 0.889 32.672 31.823 -0.066 0.000 0.985 39 V HN 0.933 nan 8.190 nan 0.000 0.438 40 A N 5.137 127.882 122.820 -0.125 0.000 2.583 40 A HA 0.938 5.257 4.320 -0.001 0.000 0.289 40 A C -1.379 176.336 177.584 0.219 0.000 1.151 40 A CA -0.606 51.439 52.037 0.012 0.000 0.695 40 A CB 1.528 20.457 19.000 -0.118 0.000 1.290 40 A HN 0.644 nan 8.150 nan 0.000 0.419 41 I N -0.170 120.633 120.570 0.389 0.000 2.689 41 I HA 0.656 4.826 4.170 -0.001 0.000 0.299 41 I C -0.007 176.362 176.117 0.419 0.000 1.059 41 I CA -0.693 60.826 61.300 0.364 0.000 1.055 41 I CB 2.253 40.373 38.000 0.200 0.000 1.243 41 I HN 0.807 nan 8.210 nan 0.000 0.425 42 A N 3.646 126.620 122.820 0.258 0.000 2.411 42 A HA 0.757 5.076 4.320 -0.001 0.000 0.285 42 A C -0.636 176.939 177.584 -0.014 0.000 1.129 42 A CA -0.433 51.683 52.037 0.132 0.000 0.736 42 A CB 1.684 20.710 19.000 0.044 0.000 1.186 42 A HN 0.642 nan 8.150 nan 0.000 0.445 43 T N 0.381 114.875 114.554 -0.100 0.000 2.816 43 T HA 0.577 4.927 4.350 -0.001 0.000 0.299 43 T C 1.053 175.669 174.700 -0.141 0.000 1.230 43 T CA 0.447 62.430 62.100 -0.194 0.000 1.007 43 T CB 1.449 70.036 68.868 -0.468 0.000 1.289 43 T HN 1.056 nan 8.240 nan 0.000 0.508 44 G N 0.955 109.672 108.800 -0.140 0.000 2.683 44 G HA2 0.143 4.102 3.960 -0.001 0.000 0.213 44 G HA3 0.143 4.102 3.960 -0.001 0.000 0.213 44 G C 0.689 175.487 174.900 -0.171 0.000 1.142 44 G CA -0.042 45.004 45.100 -0.091 0.000 0.793 44 G HN 0.639 nan 8.290 nan 0.000 0.534 45 R N 0.107 120.447 120.500 -0.267 0.000 2.827 45 R HA 0.402 4.742 4.340 -0.001 0.000 0.269 45 R C 0.333 176.325 176.300 -0.514 0.000 1.048 45 R CA 0.117 56.017 56.100 -0.332 0.000 1.173 45 R CB 0.394 30.537 30.300 -0.262 0.000 1.070 45 R HN 0.192 nan 8.270 nan 0.000 0.498 46 A N 2.703 125.075 122.820 -0.747 0.000 2.316 46 A HA 0.295 4.615 4.320 -0.001 0.000 0.284 46 A C -1.722 175.406 177.584 -0.759 0.000 1.115 46 A CA -1.602 49.657 52.037 -1.296 0.000 0.812 46 A CB 0.485 18.727 19.000 -1.263 0.000 1.064 46 A HN 0.476 nan 8.150 nan 0.000 0.489 47 P HA -0.171 nan 4.420 nan 0.000 0.214 47 P C 0.607 177.497 177.300 -0.683 0.000 1.169 47 P CA 1.502 64.218 63.100 -0.641 0.000 0.908 47 P CB -0.315 31.293 31.700 -0.153 0.000 0.791 51 E N 2.213 122.293 120.200 -0.200 0.000 2.077 51 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 51 E C 1.718 178.321 176.600 0.005 0.000 0.989 51 E CA 2.617 58.904 56.400 -0.188 0.000 0.800 51 E CB -0.446 29.206 29.700 -0.081 0.000 0.746 51 E HN 0.902 nan 8.360 nan 0.000 0.452 52 H N -1.330 117.704 119.070 -0.060 0.000 2.387 52 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 52 H C 2.196 177.518 175.328 -0.010 0.000 1.090 52 H CA 1.359 57.394 56.048 -0.022 0.000 1.332 52 H CB -0.385 29.375 29.762 -0.002 0.000 1.386 52 H HN -0.038 nan 8.280 nan 0.000 0.516 53 V N 1.226 120.870 119.914 -0.449 0.000 2.343 53 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 53 V C 2.666 178.698 176.094 -0.103 0.000 1.051 53 V CA 2.064 64.185 62.300 -0.298 0.000 1.036 53 V CB -0.590 31.082 31.823 -0.251 0.000 0.654 53 V HN 0.381 nan 8.190 nan 0.000 0.451 54 R N -0.034 120.433 120.500 -0.055 0.000 2.081 54 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 54 R C 2.440 178.727 176.300 -0.021 0.000 1.131 54 R CA 1.624 57.712 56.100 -0.021 0.000 0.960 54 R CB -0.278 29.980 30.300 -0.071 0.000 0.856 54 R HN 0.309 nan 8.270 nan 0.000 0.436 55 K N 0.925 121.311 120.400 -0.025 0.000 2.057 55 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 55 K C 1.983 178.574 176.600 -0.015 0.000 1.050 55 K CA 1.557 57.839 56.287 -0.008 0.000 0.935 55 K CB 0.021 32.527 32.500 0.010 0.000 0.715 55 K HN 0.145 nan 8.250 nan 0.000 0.439 56 Q N -0.476 119.308 119.800 -0.027 0.000 2.084 56 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 56 Q C 1.768 177.741 176.000 -0.045 0.000 0.978 56 Q CA 1.452 57.234 55.803 -0.035 0.000 0.844 56 Q CB 0.030 28.738 28.738 -0.049 0.000 0.898 56 Q HN 0.280 nan 8.270 nan 0.000 0.426 57 L N -1.119 120.071 121.223 -0.054 0.000 2.567 57 L HA 0.205 4.544 4.340 -0.001 0.000 0.225 57 L C 0.754 177.598 176.870 -0.043 0.000 1.119 57 L CA 0.139 54.944 54.840 -0.059 0.000 0.871 57 L CB 0.150 42.161 42.059 -0.080 0.000 1.036 57 L HN 0.334 nan 8.230 nan 0.000 0.459 58 G N 2.023 110.806 108.800 -0.029 0.000 2.351 58 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.297 58 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.297 58 G C -0.250 174.635 174.900 -0.024 0.000 1.054 58 G CA -0.099 44.987 45.100 -0.023 0.000 1.123 58 G HN 0.295 nan 8.290 nan 0.000 0.512 59 I N 0.893 121.468 120.570 0.008 0.000 2.410 59 I HA 0.301 4.470 4.170 -0.001 0.000 0.286 59 I C 0.129 176.322 176.117 0.128 0.000 1.009 59 I CA -0.776 60.549 61.300 0.041 0.000 1.111 59 I CB 1.624 39.673 38.000 0.082 0.000 1.262 59 I HN 0.313 nan 8.210 nan 0.000 0.443 60 D N 2.960 123.427 120.400 0.110 0.000 2.501 60 D HA 0.120 4.760 4.640 -0.001 0.000 0.224 60 D C -0.258 176.143 176.300 0.167 0.000 1.202 60 D CA -0.145 53.965 54.000 0.183 0.000 0.829 60 D CB 0.718 41.555 40.800 0.062 0.000 1.023 60 D HN 0.190 nan 8.370 nan 0.000 0.499 61 S N 0.388 116.225 115.700 0.229 0.000 2.561 61 S HA 0.707 5.176 4.470 -0.001 0.000 0.303 61 S C -0.877 173.951 174.600 0.379 0.000 1.110 61 S CA -0.772 57.531 58.200 0.171 0.000 1.034 61 S CB 0.983 64.357 63.200 0.290 0.000 1.010 61 S HN 0.343 nan 8.310 nan 0.000 0.482 62 F N -0.432 119.696 119.950 0.297 0.000 2.744 62 F HA 0.728 5.254 4.527 -0.001 0.000 0.311 62 F C -1.746 174.229 175.800 0.292 0.000 1.144 62 F CA -1.288 56.911 58.000 0.331 0.000 0.938 62 F CB 0.730 39.955 39.000 0.375 0.000 1.292 62 F HN 0.203 nan 8.300 nan 0.000 0.444 63 V N 2.522 122.740 119.914 0.507 0.000 2.384 63 V HA 0.697 4.816 4.120 -0.001 0.000 0.287 63 V C -0.277 176.041 176.094 0.372 0.000 1.020 63 V CA -0.053 62.439 62.300 0.320 0.000 0.850 63 V CB 1.081 32.982 31.823 0.131 0.000 0.987 63 V HN 1.061 nan 8.190 nan 0.000 0.436 64 S N 3.265 119.225 115.700 0.433 0.000 2.677 64 S HA 0.805 5.274 4.470 -0.001 0.000 0.304 64 S C -0.285 174.476 174.600 0.268 0.000 1.108 64 S CA -0.596 57.787 58.200 0.306 0.000 0.944 64 S CB 1.232 64.687 63.200 0.426 0.000 1.127 64 S HN 0.637 nan 8.310 nan 0.000 0.511 65 F N 1.298 121.309 119.950 0.101 0.000 3.067 65 F HA -0.214 4.313 4.527 0.000 0.000 0.279 65 F C 0.737 176.570 175.800 0.055 0.000 0.945 65 F CA 0.917 58.945 58.000 0.047 0.000 0.948 65 F CB -2.468 36.553 39.000 0.036 0.000 0.898 65 F HN 0.948 nan 8.300 nan 0.000 0.746 66 N N -1.006 117.790 118.700 0.161 0.000 2.708 66 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 66 N C 1.161 176.736 175.510 0.108 0.000 1.097 66 N CA 0.679 53.786 53.050 0.095 0.000 0.710 66 N CB -1.010 37.522 38.487 0.073 0.000 1.032 66 N HN 1.138 nan 8.380 nan 0.000 0.551 67 G N -1.292 107.603 108.800 0.157 0.000 2.195 67 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.224 67 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.224 67 G C 0.577 175.650 174.900 0.290 0.000 0.990 67 G CA 0.263 45.459 45.100 0.159 0.000 0.639 67 G HN 0.340 nan 8.290 nan 0.000 0.514 68 Q N -1.027 118.961 119.800 0.313 0.000 2.472 68 Q HA 0.223 4.562 4.340 -0.001 0.000 0.208 68 Q C -0.151 176.021 176.000 0.287 0.000 0.958 68 Q CA 0.572 56.568 55.803 0.323 0.000 0.932 68 Q CB 0.245 29.155 28.738 0.286 0.000 1.007 68 Q HN 0.715 nan 8.270 nan 0.000 0.508 69 Y N -0.182 120.200 120.300 0.136 0.000 2.301 69 Y HA 0.327 4.877 4.550 -0.001 0.000 0.325 69 Y C -1.402 174.588 175.900 0.150 0.000 1.103 69 Y CA -1.032 57.087 58.100 0.032 0.000 1.182 69 Y CB 1.138 39.550 38.460 -0.080 0.000 1.139 69 Y HN -0.367 nan 8.280 nan 0.000 0.443 70 V N 6.528 126.378 119.914 -0.107 0.000 2.448 70 V HA 0.599 4.718 4.120 -0.001 0.000 0.295 70 V C -0.748 175.139 176.094 -0.346 0.000 1.025 70 V CA -0.908 61.333 62.300 -0.099 0.000 0.859 70 V CB 1.622 33.483 31.823 0.063 0.000 0.988 70 V HN 0.481 nan 8.190 nan 0.000 0.431 71 V N 5.377 124.968 119.914 -0.539 0.000 2.448 71 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 71 V C -0.862 175.062 176.094 -0.283 0.000 1.025 71 V CA -0.535 61.413 62.300 -0.587 0.000 0.859 71 V CB 1.737 32.911 31.823 -1.083 0.000 0.988 71 V HN 0.715 nan 8.190 nan 0.000 0.431 72 F N 3.793 123.615 119.950 -0.214 0.000 2.402 72 F HA 0.509 5.035 4.527 -0.001 0.000 0.355 72 F C 0.785 176.569 175.800 -0.027 0.000 1.123 72 F CA -0.983 56.974 58.000 -0.071 0.000 1.021 72 F CB 0.838 39.816 39.000 -0.036 0.000 1.160 72 F HN 0.774 nan 8.300 nan 0.000 0.451 73 E N 4.520 124.394 120.200 -0.542 0.000 2.183 73 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 73 E C 1.135 177.615 176.600 -0.199 0.000 1.364 73 E CA 1.001 57.144 56.400 -0.428 0.000 0.700 73 E CB -1.153 28.145 29.700 -0.670 0.000 1.106 73 E HN 1.228 nan 8.360 nan 0.000 0.347 74 G N -0.242 108.496 108.800 -0.102 0.000 2.205 74 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.261 74 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.261 74 G C 0.080 174.968 174.900 -0.020 0.000 0.980 74 G CA 0.311 45.395 45.100 -0.026 0.000 0.632 74 G HN 0.401 nan 8.290 nan 0.000 0.533 75 N N -0.328 118.345 118.700 -0.045 0.000 2.335 75 N HA 0.504 5.244 4.740 -0.001 0.000 0.304 75 N C -0.061 175.417 175.510 -0.053 0.000 1.135 75 N CA -0.428 52.615 53.050 -0.011 0.000 0.817 75 N CB 2.167 40.673 38.487 0.031 0.000 1.294 75 N HN 0.025 nan 8.380 nan 0.000 0.497 76 V N 2.765 122.643 119.914 -0.061 0.000 2.415 76 V HA -0.005 4.115 4.120 -0.001 0.000 0.267 76 V C 1.501 177.549 176.094 -0.076 0.000 1.042 76 V CA -0.054 62.150 62.300 -0.160 0.000 1.000 76 V CB 0.582 32.323 31.823 -0.136 0.000 1.015 76 V HN 0.543 nan 8.190 nan 0.000 0.478 77 L N 6.259 127.438 121.223 -0.073 0.000 2.127 77 L HA 0.272 4.611 4.340 -0.001 0.000 0.203 77 L C 0.204 177.124 176.870 0.083 0.000 1.080 77 L CA 1.383 56.234 54.840 0.019 0.000 0.768 77 L CB -0.045 42.033 42.059 0.032 0.000 0.924 77 L HN 0.638 nan 8.230 nan 0.000 0.444 78 Y N 0.454 120.682 120.300 -0.121 0.000 2.513 78 Y HA 0.479 5.028 4.550 -0.001 0.000 0.340 78 Y C -1.352 174.518 175.900 -0.050 0.000 1.055 78 Y CA -1.277 56.785 58.100 -0.062 0.000 1.020 78 Y CB 0.997 39.433 38.460 -0.040 0.000 1.301 78 Y HN 0.122 nan 8.280 nan 0.000 0.453 79 K N 4.077 124.040 120.400 -0.727 0.000 2.553 79 K HA 0.537 4.857 4.320 -0.001 0.000 0.250 79 K C -1.954 174.370 176.600 -0.459 0.000 0.953 79 K CA -1.043 55.028 56.287 -0.360 0.000 0.800 79 K CB 2.219 34.794 32.500 0.124 0.000 1.243 79 K HN 0.441 nan 8.250 nan 0.000 0.435 80 Q N 3.670 123.375 119.800 -0.159 0.000 2.891 80 Q HA 0.327 4.667 4.340 -0.001 0.000 0.242 80 Q C -2.600 173.462 176.000 0.104 0.000 0.959 80 Q CA -1.920 53.848 55.803 -0.058 0.000 0.707 80 Q CB 1.516 30.249 28.738 -0.009 0.000 1.283 80 Q HN 0.550 nan 8.270 nan 0.000 0.480 81 P HA 0.082 nan 4.420 nan 0.000 0.274 81 P C -0.425 176.772 177.300 -0.171 0.000 1.246 81 P CA -0.628 62.236 63.100 -0.394 0.000 0.795 81 P CB 0.984 32.267 31.700 -0.696 0.000 1.006 82 L N 1.352 122.466 121.223 -0.181 0.000 2.482 82 L HA 0.081 4.420 4.340 -0.001 0.000 0.273 82 L C 1.482 178.356 176.870 0.008 0.000 1.228 82 L CA 0.412 55.238 54.840 -0.023 0.000 0.827 82 L CB -0.890 41.137 42.059 -0.053 0.000 1.099 82 L HN 0.367 nan 8.230 nan 0.000 0.494 83 R N 2.691 123.249 120.500 0.098 0.000 2.370 83 R HA 0.052 4.392 4.340 -0.001 0.000 0.309 83 R C 1.320 177.656 176.300 0.059 0.000 1.059 83 R CA -0.250 55.886 56.100 0.061 0.000 0.981 83 R CB 0.466 30.803 30.300 0.063 0.000 0.972 83 R HN 0.514 nan 8.270 nan 0.000 0.437 84 R N 3.185 123.699 120.500 0.023 0.000 2.133 84 R HA -0.329 4.010 4.340 -0.001 0.000 0.245 84 R C 1.568 177.895 176.300 0.045 0.000 1.137 84 R CA 2.204 58.324 56.100 0.032 0.000 0.947 84 R CB -0.637 29.678 30.300 0.026 0.000 0.865 84 R HN 0.736 nan 8.270 nan 0.000 0.437 85 E N 1.061 121.288 120.200 0.046 0.000 2.097 85 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 85 E C 1.727 178.367 176.600 0.066 0.000 1.000 85 E CA 1.303 57.734 56.400 0.051 0.000 0.804 85 E CB 0.110 29.834 29.700 0.040 0.000 0.740 85 E HN 0.176 nan 8.360 nan 0.000 0.454 86 K N 0.245 120.697 120.400 0.087 0.000 2.155 86 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 86 K C 2.204 178.912 176.600 0.179 0.000 1.052 86 K CA 0.788 57.161 56.287 0.143 0.000 0.948 86 K CB -0.254 32.282 32.500 0.061 0.000 0.728 86 K HN 0.146 nan 8.250 nan 0.000 0.448 87 V N 1.207 121.185 119.914 0.107 0.000 2.427 87 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 87 V C 2.600 178.542 176.094 -0.254 0.000 1.051 87 V CA 1.564 63.841 62.300 -0.038 0.000 1.048 87 V CB -0.471 31.282 31.823 -0.117 0.000 0.666 87 V HN 0.304 nan 8.190 nan 0.000 0.456 88 R N 0.468 120.799 120.500 -0.281 0.000 2.070 88 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 88 R C 2.407 178.672 176.300 -0.058 0.000 1.138 88 R CA 1.824 57.746 56.100 -0.298 0.000 0.936 88 R CB -0.615 29.663 30.300 -0.036 0.000 0.839 88 R HN 0.445 nan 8.270 nan 0.000 0.429 89 A N 1.232 124.094 122.820 0.070 0.000 1.927 89 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 89 A C 2.074 179.804 177.584 0.243 0.000 1.185 89 A CA 1.693 53.851 52.037 0.201 0.000 0.639 89 A CB -0.762 18.427 19.000 0.315 0.000 0.820 89 A HN 0.434 nan 8.150 nan 0.000 0.451 90 L N -0.360 120.905 121.223 0.069 0.000 2.017 90 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 90 L C 2.488 179.398 176.870 0.066 0.000 1.073 90 L CA 2.857 57.638 54.840 -0.098 0.000 0.745 90 L CB -1.194 40.705 42.059 -0.267 0.000 0.894 90 L HN 0.400 nan 8.230 nan 0.000 0.432 91 T N -0.181 114.394 114.554 0.035 0.000 2.595 91 T HA -0.227 4.122 4.350 -0.001 0.000 0.264 91 T C 1.657 176.467 174.700 0.185 0.000 1.058 91 T CA 1.962 64.128 62.100 0.111 0.000 1.166 91 T CB -0.370 68.530 68.868 0.054 0.000 0.863 91 T HN 0.481 nan 8.240 nan 0.000 0.415 92 E N 0.719 121.011 120.200 0.155 0.000 2.097 92 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 92 E C 2.317 179.072 176.600 0.258 0.000 1.000 92 E CA 1.256 57.767 56.400 0.185 0.000 0.804 92 E CB -0.181 29.601 29.700 0.137 0.000 0.740 92 E HN 0.597 nan 8.360 nan 0.000 0.454 93 E N 0.451 120.816 120.200 0.275 0.000 2.072 93 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 93 E C 2.076 178.907 176.600 0.386 0.000 0.985 93 E CA 0.859 57.452 56.400 0.321 0.000 0.801 93 E CB -0.031 29.918 29.700 0.416 0.000 0.750 93 E HN 0.232 nan 8.360 nan 0.000 0.452 94 A N 1.114 124.182 122.820 0.414 0.000 1.933 94 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 94 A C 2.139 179.896 177.584 0.289 0.000 1.175 94 A CA 1.673 53.957 52.037 0.412 0.000 0.628 94 A CB -0.926 18.192 19.000 0.196 0.000 0.814 94 A HN 0.514 nan 8.150 nan 0.000 0.444 95 H N 0.132 119.301 119.070 0.167 0.000 2.319 95 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 95 H C 2.044 177.424 175.328 0.087 0.000 1.092 95 H CA 2.126 58.244 56.048 0.117 0.000 1.302 95 H CB -0.197 29.638 29.762 0.121 0.000 1.373 95 H HN 0.473 nan 8.280 nan 0.000 0.497 96 K N 0.141 120.610 120.400 0.115 0.000 2.160 96 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 96 K C 1.531 178.094 176.600 -0.062 0.000 1.047 96 K CA 1.620 57.922 56.287 0.025 0.000 0.930 96 K CB 0.114 32.685 32.500 0.118 0.000 0.720 96 K HN 0.339 nan 8.250 nan 0.000 0.450 97 N N -0.675 118.005 118.700 -0.033 0.000 2.336 97 N HA 0.038 4.778 4.740 -0.001 0.000 0.189 97 N C 0.535 175.812 175.510 -0.388 0.000 1.113 97 N CA 0.960 53.909 53.050 -0.168 0.000 0.858 97 N CB 1.109 39.566 38.487 -0.049 0.000 0.970 97 N HN 0.391 nan 8.380 nan 0.000 0.471 98 G N 1.099 109.752 108.800 -0.245 0.000 2.153 98 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.252 98 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.252 98 G C -0.366 174.461 174.900 -0.121 0.000 0.994 98 G CA 0.042 45.026 45.100 -0.192 0.000 0.698 98 G HN 0.434 nan 8.290 nan 0.000 0.521 99 H N 0.993 120.105 119.070 0.071 0.000 2.517 99 H HA 0.415 4.971 4.556 -0.001 0.000 0.317 99 H C -1.961 173.352 175.328 -0.025 0.000 1.080 99 H CA -1.617 54.460 56.048 0.048 0.000 1.301 99 H CB 1.679 31.514 29.762 0.122 0.000 1.425 99 H HN 0.265 nan 8.280 nan 0.000 0.471 100 P HA 0.309 nan 4.420 nan 0.000 0.278 100 P C -0.410 176.913 177.300 0.040 0.000 1.266 100 P CA -0.500 62.545 63.100 -0.092 0.000 0.807 100 P CB 1.842 33.304 31.700 -0.397 0.000 1.094 101 L N -0.363 120.819 121.223 -0.068 0.000 2.393 101 L HA 0.545 4.884 4.340 -0.001 0.000 0.260 101 L C -0.686 175.978 176.870 -0.343 0.000 1.002 101 L CA -1.217 53.519 54.840 -0.174 0.000 0.818 101 L CB 2.554 44.366 42.059 -0.412 0.000 1.369 101 L HN 0.046 nan 8.230 nan 0.000 0.412 102 V N 1.682 121.431 119.914 -0.275 0.000 2.531 102 V HA 0.476 4.595 4.120 -0.001 0.000 0.301 102 V C -0.577 175.303 176.094 -0.356 0.000 1.034 102 V CA -0.431 61.715 62.300 -0.257 0.000 0.865 102 V CB 1.693 33.570 31.823 0.090 0.000 0.995 102 V HN 0.393 nan 8.190 nan 0.000 0.424 106 A N -0.597 122.447 122.820 0.373 0.000 2.172 106 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 106 A C 1.458 179.224 177.584 0.303 0.000 1.154 106 A CA 1.625 53.746 52.037 0.139 0.000 0.701 106 A CB -0.571 18.155 19.000 -0.456 0.000 0.789 106 A HN 0.497 nan 8.150 nan 0.000 0.465 107 E N -1.007 119.309 120.200 0.192 0.000 2.364 107 E HA 0.105 4.455 4.350 -0.001 0.000 0.203 107 E C 0.296 176.470 176.600 -0.711 0.000 0.888 107 E CA 0.558 56.943 56.400 -0.025 0.000 0.989 107 E CB 0.397 30.097 29.700 -0.001 0.000 0.985 107 E HN 0.730 nan 8.360 nan 0.000 0.499 111 A N 0.812 123.645 122.820 0.021 0.000 2.303 111 A HA 0.463 4.782 4.320 -0.001 0.000 0.317 111 A C 1.010 178.651 177.584 0.094 0.000 1.149 111 A CA 0.092 52.116 52.037 -0.021 0.000 0.822 111 A CB 0.825 19.811 19.000 -0.025 0.000 1.131 111 A HN 0.781 nan 8.150 nan 0.000 0.493 112 S N 0.776 116.503 115.700 0.044 0.000 2.528 112 S HA 0.271 4.741 4.470 -0.001 0.000 0.219 112 S C 0.288 174.970 174.600 0.137 0.000 0.985 112 S CA 0.411 58.724 58.200 0.189 0.000 0.914 112 S CB -0.457 62.853 63.200 0.183 0.000 0.776 112 S HN 0.533 nan 8.310 nan 0.000 0.526 113 I N 1.072 121.688 120.570 0.076 0.000 2.571 113 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 113 I C 0.335 176.525 176.117 0.123 0.000 1.115 113 I CA -0.989 60.366 61.300 0.092 0.000 1.045 113 I CB 2.078 40.123 38.000 0.074 0.000 1.238 113 I HN 0.176 nan 8.210 nan 0.000 0.424 114 G N 1.954 110.793 108.800 0.065 0.000 2.504 114 G HA2 0.307 4.266 3.960 -0.001 0.000 0.288 114 G HA3 0.307 4.266 3.960 -0.001 0.000 0.288 114 G C 0.027 174.827 174.900 -0.168 0.000 1.182 114 G CA -0.012 45.039 45.100 -0.082 0.000 0.894 114 G HN 0.839 nan 8.290 nan 0.000 0.521 115 D N -1.247 118.801 120.400 -0.588 0.000 2.704 115 D HA -0.237 4.402 4.640 -0.001 0.000 0.232 115 D C 0.064 176.425 176.300 0.101 0.000 1.183 115 D CA 1.143 55.034 54.000 -0.182 0.000 0.647 115 D CB -1.510 39.271 40.800 -0.032 0.000 1.013 115 D HN 0.701 nan 8.370 nan 0.000 0.415 116 H N -1.381 117.764 119.070 0.124 0.000 2.467 116 H HA 0.405 4.961 4.556 -0.000 0.000 0.326 116 H C -1.663 173.739 175.328 0.123 0.000 1.094 116 H CA -1.879 54.214 56.048 0.074 0.000 1.253 116 H CB 1.491 31.232 29.762 -0.034 0.000 1.439 116 H HN -0.119 nan 8.280 nan 0.000 0.479 117 P HA -0.252 nan 4.420 nan 0.000 0.216 117 P C 0.880 178.323 177.300 0.238 0.000 1.154 117 P CA 1.521 64.621 63.100 0.001 0.000 0.865 117 P CB 0.233 31.798 31.700 -0.225 0.000 0.789 118 H N -1.353 117.895 119.070 0.296 0.000 2.389 118 H HA 0.025 4.580 4.556 -0.001 0.000 0.299 118 H C 2.094 177.482 175.328 0.100 0.000 1.081 118 H CA 0.763 56.968 56.048 0.262 0.000 1.345 118 H CB -1.084 28.898 29.762 0.367 0.000 1.393 118 H HN 0.177 nan 8.280 nan 0.000 0.520 119 I N -0.192 120.344 120.570 -0.058 0.000 2.252 119 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 119 I C 2.180 178.188 176.117 -0.183 0.000 1.102 119 I CA 1.109 62.075 61.300 -0.557 0.000 1.385 119 I CB -0.347 36.930 38.000 -1.205 0.000 1.064 119 I HN 0.262 nan 8.210 nan 0.000 0.414 120 H N 0.080 119.173 119.070 0.039 0.000 2.267 120 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 120 H C 2.360 177.746 175.328 0.095 0.000 1.080 120 H CA 2.133 58.247 56.048 0.110 0.000 1.278 120 H CB -0.199 29.641 29.762 0.131 0.000 1.365 120 H HN 0.022 nan 8.280 nan 0.000 0.489 121 V N 0.931 120.985 119.914 0.234 0.000 2.255 121 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 121 V C 1.571 177.695 176.094 0.050 0.000 1.051 121 V CA 1.380 63.775 62.300 0.158 0.000 1.018 121 V CB -0.592 31.336 31.823 0.176 0.000 0.641 121 V HN 0.509 nan 8.190 nan 0.000 0.445 125 S N 0.008 115.859 115.700 0.251 0.000 2.419 125 S HA -0.017 4.453 4.470 -0.001 0.000 0.233 125 S C 1.404 176.165 174.600 0.270 0.000 1.016 125 S CA 1.641 60.004 58.200 0.272 0.000 0.974 125 S CB -0.258 63.169 63.200 0.378 0.000 0.786 125 S HN 0.360 nan 8.310 nan 0.000 0.492 126 L N 0.739 122.142 121.223 0.300 0.000 2.591 126 L HA 0.379 4.718 4.340 -0.001 0.000 0.228 126 L C 0.524 177.584 176.870 0.317 0.000 1.133 126 L CA 0.527 55.528 54.840 0.268 0.000 0.880 126 L CB -0.662 41.516 42.059 0.198 0.000 1.033 126 L HN 0.162 nan 8.230 nan 0.000 0.450 127 K N -1.122 119.418 120.400 0.234 0.000 3.218 127 K HA -0.196 4.124 4.320 -0.001 0.000 0.276 127 K C -0.555 176.032 176.600 -0.022 0.000 1.173 127 K CA 0.547 56.892 56.287 0.097 0.000 0.812 127 K CB -2.427 30.090 32.500 0.028 0.000 1.275 127 K HN 0.106 nan 8.250 nan 0.000 0.504 128 F N 0.228 120.218 119.950 0.066 0.000 2.546 128 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 128 F C 0.933 176.782 175.800 0.081 0.000 1.076 128 F CA -0.427 57.609 58.000 0.061 0.000 0.928 128 F CB 1.540 40.573 39.000 0.055 0.000 1.189 128 F HN 0.090 nan 8.300 nan 0.000 0.465 129 A N 1.368 124.310 122.820 0.204 0.000 2.296 129 A HA 0.229 4.549 4.320 -0.001 0.000 0.264 129 A C -0.716 177.003 177.584 0.226 0.000 1.097 129 A CA -0.312 51.840 52.037 0.192 0.000 0.811 129 A CB -0.108 18.969 19.000 0.129 0.000 1.072 129 A HN 0.898 nan 8.150 nan 0.000 0.495 130 H N 0.486 119.600 119.070 0.074 0.000 2.929 130 H HA 0.330 4.886 4.556 -0.001 0.000 0.317 130 H C -2.167 173.147 175.328 -0.022 0.000 1.031 130 H CA -0.984 55.025 56.048 -0.066 0.000 1.466 130 H CB 0.203 29.797 29.762 -0.280 0.000 1.482 130 H HN 0.360 nan 8.280 nan 0.000 0.561 131 P HA 0.068 nan 4.420 nan 0.000 0.269 131 P C -2.554 174.841 177.300 0.158 0.000 1.215 131 P CA -0.981 62.178 63.100 0.097 0.000 0.780 131 P CB 0.331 32.027 31.700 -0.008 0.000 0.898 132 P HA -0.024 nan 4.420 nan 0.000 0.267 132 P C -0.591 176.734 177.300 0.042 0.000 1.200 132 P CA 0.031 63.152 63.100 0.035 0.000 0.772 132 P CB 0.376 32.073 31.700 -0.004 0.000 0.855 133 V N 3.377 123.318 119.914 0.044 0.000 2.432 133 V HA 0.309 4.429 4.120 -0.001 0.000 0.271 133 V C -0.565 175.578 176.094 0.081 0.000 1.046 133 V CA 0.235 62.576 62.300 0.068 0.000 0.945 133 V CB 0.366 32.220 31.823 0.053 0.000 0.992 133 V HN 0.465 nan 8.190 nan 0.000 0.471 134 D N 7.179 127.658 120.400 0.131 0.000 2.323 134 D HA 0.427 5.067 4.640 -0.001 0.000 0.242 134 D C -2.288 174.166 176.300 0.256 0.000 1.347 134 D CA -1.437 52.660 54.000 0.161 0.000 0.988 134 D CB 2.516 43.424 40.800 0.181 0.000 1.314 134 D HN 0.249 nan 8.370 nan 0.000 0.564 135 P HA 0.045 nan 4.420 nan 0.000 0.220 135 P C 0.899 178.327 177.300 0.213 0.000 1.148 135 P CA 0.824 64.095 63.100 0.285 0.000 0.803 135 P CB 0.378 32.184 31.700 0.177 0.000 0.782 136 L N -3.003 118.212 121.223 -0.013 0.000 3.017 136 L HA 0.227 4.567 4.340 -0.001 0.000 0.255 136 L C 1.428 177.986 176.870 -0.521 0.000 1.247 136 L CA -0.318 54.294 54.840 -0.380 0.000 1.038 136 L CB -0.374 41.505 42.059 -0.300 0.000 1.380 136 L HN -0.081 nan 8.230 nan 0.000 0.548 137 Y N 0.885 120.934 120.300 -0.419 0.000 2.274 137 Y HA -0.335 4.215 4.550 -0.000 0.000 0.290 137 Y C 2.441 178.061 175.900 -0.467 0.000 1.145 137 Y CA 2.054 59.953 58.100 -0.335 0.000 1.203 137 Y CB -0.064 38.337 38.460 -0.098 0.000 0.984 137 Y HN 0.467 nan 8.280 nan 0.000 0.533 138 Y N -1.347 118.585 120.300 -0.614 0.000 2.439 138 Y HA -0.007 4.542 4.550 -0.001 0.000 0.292 138 Y C 1.865 177.544 175.900 -0.367 0.000 1.130 138 Y CA 0.844 58.617 58.100 -0.546 0.000 1.254 138 Y CB -1.026 37.018 38.460 -0.693 0.000 1.000 138 Y HN 0.093 nan 8.280 nan 0.000 0.554 139 E N 1.054 120.685 120.200 -0.949 0.000 2.097 139 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 139 E C 0.278 176.695 176.600 -0.306 0.000 1.000 139 E CA 1.732 57.804 56.400 -0.546 0.000 0.804 139 E CB -0.249 29.119 29.700 -0.552 0.000 0.740 139 E HN 0.728 nan 8.360 nan 0.000 0.454 140 N N -0.161 118.329 118.700 -0.350 0.000 2.497 140 N HA 0.121 4.860 4.740 -0.001 0.000 0.284 140 N C -1.115 174.221 175.510 -0.291 0.000 1.459 140 N CA -0.074 52.821 53.050 -0.259 0.000 0.899 140 N CB 0.800 39.155 38.487 -0.221 0.000 1.316 140 N HN -0.167 nan 8.380 nan 0.000 0.500 141 K N 0.240 120.447 120.400 -0.322 0.000 2.512 141 K HA 0.311 4.630 4.320 -0.001 0.000 0.263 141 K C -1.386 175.087 176.600 -0.213 0.000 0.966 141 K CA -0.627 55.475 56.287 -0.309 0.000 0.851 141 K CB 1.815 33.970 32.500 -0.575 0.000 1.395 141 K HN -0.018 nan 8.250 nan 0.000 0.440 142 D N 2.255 122.543 120.400 -0.188 0.000 2.411 142 D HA 0.208 4.847 4.640 -0.001 0.000 0.225 142 D C -0.059 175.976 176.300 -0.442 0.000 1.156 142 D CA -0.274 53.527 54.000 -0.332 0.000 0.874 142 D CB 0.640 41.230 40.800 -0.351 0.000 1.034 142 D HN 0.178 nan 8.370 nan 0.000 0.502 143 I N 3.249 123.606 120.570 -0.354 0.000 2.301 143 I HA 0.034 4.203 4.170 -0.001 0.000 0.292 143 I C 0.778 176.619 176.117 -0.460 0.000 1.046 143 I CA -0.433 60.727 61.300 -0.234 0.000 1.282 143 I CB 0.002 37.992 38.000 -0.017 0.000 1.409 143 I HN 0.332 nan 8.210 nan 0.000 0.484 144 Y N 3.937 124.020 120.300 -0.363 0.000 2.490 144 Y HA 0.143 4.693 4.550 -0.000 0.000 0.285 144 Y C 1.312 176.867 175.900 -0.575 0.000 1.117 144 Y CA 0.303 58.023 58.100 -0.632 0.000 1.262 144 Y CB 0.488 38.096 38.460 -1.420 0.000 1.043 144 Y HN 0.565 nan 8.280 nan 0.000 0.553 145 Q N -0.603 119.025 119.800 -0.288 0.000 2.575 145 Q HA 0.716 5.055 4.340 -0.001 0.000 0.290 145 Q C -1.922 174.008 176.000 -0.117 0.000 0.963 145 Q CA -0.886 54.802 55.803 -0.191 0.000 0.783 145 Q CB 2.233 30.946 28.738 -0.042 0.000 1.467 145 Q HN 0.035 nan 8.270 nan 0.000 0.402 146 A N 1.854 124.556 122.820 -0.196 0.000 2.515 146 A HA 0.793 5.112 4.320 -0.001 0.000 0.296 146 A C -1.805 175.652 177.584 -0.211 0.000 1.094 146 A CA -0.617 51.303 52.037 -0.194 0.000 0.718 146 A CB 1.497 20.335 19.000 -0.269 0.000 1.307 146 A HN 0.574 nan 8.150 nan 0.000 0.408 147 L N 1.598 122.701 121.223 -0.200 0.000 2.325 147 L HA 0.473 4.813 4.340 -0.001 0.000 0.281 147 L C -1.217 175.427 176.870 -0.376 0.000 1.004 147 L CA -0.807 53.870 54.840 -0.272 0.000 0.823 147 L CB 1.657 43.576 42.059 -0.234 0.000 1.236 147 L HN 0.665 nan 8.230 nan 0.000 0.415 148 L N 3.911 124.881 121.223 -0.422 0.000 2.265 148 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 148 L C -0.994 175.592 176.870 -0.472 0.000 1.033 148 L CA 0.229 54.860 54.840 -0.349 0.000 0.814 148 L CB 0.746 42.630 42.059 -0.292 0.000 1.203 148 L HN 0.217 nan 8.230 nan 0.000 0.423 149 F N 5.922 125.760 119.950 -0.186 0.000 2.351 149 F HA 0.480 5.007 4.527 -0.001 0.000 0.362 149 F C 0.497 176.234 175.800 -0.105 0.000 1.131 149 F CA -0.395 57.518 58.000 -0.144 0.000 1.187 149 F CB 0.352 39.283 39.000 -0.116 0.000 1.434 149 F HN 0.678 nan 8.300 nan 0.000 0.553 150 C N 1.116 120.342 119.300 -0.123 0.000 3.321 150 C HA 0.704 5.163 4.460 -0.001 0.000 0.329 150 C C -0.403 174.480 174.990 -0.178 0.000 1.394 150 C CA -1.500 57.394 59.018 -0.206 0.000 1.291 150 C CB 1.751 29.073 27.740 -0.697 0.000 1.606 150 C HN 0.698 nan 8.230 nan 0.000 0.463 151 R N 0.849 121.284 120.500 -0.108 0.000 2.577 151 R HA 0.523 4.863 4.340 -0.001 0.000 0.269 151 R C 1.384 177.638 176.300 -0.078 0.000 1.084 151 R CA 0.261 56.304 56.100 -0.094 0.000 1.163 151 R CB 0.936 31.215 30.300 -0.035 0.000 1.100 151 R HN 0.999 nan 8.270 nan 0.000 0.547 152 A N 1.936 124.712 122.820 -0.073 0.000 1.908 152 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 152 A C 1.432 178.996 177.584 -0.034 0.000 1.181 152 A CA 1.648 53.651 52.037 -0.056 0.000 0.627 152 A CB -0.399 18.571 19.000 -0.051 0.000 0.818 152 A HN 0.792 nan 8.150 nan 0.000 0.445 153 E N 0.323 120.512 120.200 -0.020 0.000 2.533 153 E HA -0.077 4.273 4.350 -0.001 0.000 0.203 153 E C 1.064 177.670 176.600 0.010 0.000 1.101 153 E CA 1.129 57.527 56.400 -0.004 0.000 0.894 153 E CB -0.131 29.573 29.700 0.007 0.000 0.843 153 E HN 0.818 nan 8.360 nan 0.000 0.552 154 E N -0.179 120.027 120.200 0.010 0.000 2.508 154 E HA -0.025 4.325 4.350 -0.001 0.000 0.217 154 E C 1.112 177.738 176.600 0.044 0.000 0.896 154 E CA 0.138 56.564 56.400 0.044 0.000 1.118 154 E CB 0.329 30.084 29.700 0.090 0.000 1.133 154 E HN 0.392 nan 8.360 nan 0.000 0.526 155 E N 2.142 122.353 120.200 0.018 0.000 2.338 155 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 155 E C 1.278 177.837 176.600 -0.068 0.000 1.007 155 E CA 0.913 57.336 56.400 0.038 0.000 0.849 155 E CB -0.352 29.291 29.700 -0.095 0.000 0.774 155 E HN 0.338 nan 8.360 nan 0.000 0.506 156 E N 1.844 121.994 120.200 -0.083 0.000 2.086 156 E HA -0.225 4.124 4.350 -0.001 0.000 0.205 156 E C -0.500 176.020 176.600 -0.133 0.000 1.027 156 E CA 1.448 57.787 56.400 -0.101 0.000 0.830 156 E CB -1.597 28.060 29.700 -0.073 0.000 0.751 156 E HN 0.381 nan 8.360 nan 0.000 0.456 157 P HA -0.137 nan 4.420 nan 0.000 0.216 157 P C 0.939 178.139 177.300 -0.166 0.000 1.153 157 P CA 1.182 64.145 63.100 -0.227 0.000 0.848 157 P CB -0.138 31.356 31.700 -0.343 0.000 0.787 158 Y N -0.616 119.677 120.300 -0.013 0.000 2.114 158 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 158 Y C 2.442 178.307 175.900 -0.058 0.000 1.143 158 Y CA 0.902 59.045 58.100 0.071 0.000 1.135 158 Y CB -1.801 36.596 38.460 -0.104 0.000 0.980 158 Y HN -0.262 nan 8.280 nan 0.000 0.499 159 V N 0.137 119.858 119.914 -0.322 0.000 2.287 159 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 159 V C 2.469 178.574 176.094 0.019 0.000 1.053 159 V CA 2.179 64.309 62.300 -0.283 0.000 1.027 159 V CB -0.654 30.998 31.823 -0.285 0.000 0.646 159 V HN 0.303 nan 8.190 nan 0.000 0.447 160 R N 0.212 120.695 120.500 -0.028 0.000 2.083 160 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 160 R C 1.986 178.257 176.300 -0.048 0.000 1.137 160 R CA 1.718 57.801 56.100 -0.029 0.000 0.951 160 R CB -0.240 30.024 30.300 -0.059 0.000 0.851 160 R HN 0.551 nan 8.270 nan 0.000 0.434 161 N N -0.759 117.897 118.700 -0.074 0.000 2.398 161 N HA -0.060 4.680 4.740 -0.001 0.000 0.188 161 N C -0.578 174.554 175.510 -0.629 0.000 1.122 161 N CA 0.727 53.589 53.050 -0.314 0.000 0.866 161 N CB 0.572 38.835 38.487 -0.373 0.000 0.970 161 N HN 0.216 nan 8.380 nan 0.000 0.462 162 Y N 0.103 120.469 120.300 0.110 0.000 2.490 162 Y HA 0.284 4.834 4.550 0.000 0.000 0.346 162 Y C -1.716 174.251 175.900 0.111 0.000 1.023 162 Y CA -1.789 56.352 58.100 0.068 0.000 1.142 162 Y CB 1.385 40.003 38.460 0.264 0.000 1.126 162 Y HN -0.041 nan 8.280 nan 0.000 0.647 163 P HA -0.196 nan 4.420 nan 0.000 0.220 163 P C 0.879 178.236 177.300 0.095 0.000 1.148 163 P CA 1.491 64.654 63.100 0.104 0.000 0.803 163 P CB 0.466 32.183 31.700 0.029 0.000 0.782 164 E N -1.009 119.186 120.200 -0.009 0.000 2.478 164 E HA -0.049 4.300 4.350 -0.001 0.000 0.198 164 E C 0.124 176.813 176.600 0.147 0.000 1.046 164 E CA 0.449 56.835 56.400 -0.024 0.000 0.870 164 E CB -0.397 29.200 29.700 -0.172 0.000 0.818 164 E HN 0.195 nan 8.360 nan 0.000 0.527 165 F N 0.850 120.882 119.950 0.135 0.000 2.541 165 F HA 0.562 5.090 4.527 0.001 0.000 0.331 165 F C 0.818 176.633 175.800 0.024 0.000 1.057 165 F CA -1.465 56.538 58.000 0.004 0.000 0.975 165 F CB 1.104 40.033 39.000 -0.119 0.000 1.246 165 F HN -0.275 nan 8.300 nan 0.000 0.484 166 R N 0.812 121.338 120.500 0.043 0.000 2.686 166 R HA 0.540 4.880 4.340 -0.001 0.000 0.286 166 R C -1.840 174.350 176.300 -0.184 0.000 0.969 166 R CA -0.802 55.345 56.100 0.078 0.000 0.898 166 R CB 1.803 32.145 30.300 0.070 0.000 1.183 166 R HN 0.380 nan 8.270 nan 0.000 0.456 167 F N 0.732 120.725 119.950 0.071 0.000 2.467 167 F HA 0.451 4.977 4.527 -0.001 0.000 0.336 167 F C 0.096 175.914 175.800 0.030 0.000 1.123 167 F CA -0.933 57.088 58.000 0.035 0.000 0.964 167 F CB 1.883 40.907 39.000 0.040 0.000 1.136 167 F HN -0.045 nan 8.300 nan 0.000 0.447 168 V N 3.798 123.801 119.914 0.148 0.000 2.380 168 V HA 0.396 4.515 4.120 -0.001 0.000 0.286 168 V C -0.007 176.177 176.094 0.151 0.000 1.015 168 V CA -0.966 61.408 62.300 0.122 0.000 0.834 168 V CB 1.335 33.205 31.823 0.078 0.000 1.009 168 V HN 0.707 nan 8.190 nan 0.000 0.428 169 R N 4.914 125.480 120.500 0.110 0.000 2.491 169 R HA 0.158 4.498 4.340 -0.001 0.000 0.283 169 R C 0.618 176.991 176.300 0.122 0.000 1.072 169 R CA -0.034 56.097 56.100 0.051 0.000 1.048 169 R CB 0.477 30.762 30.300 -0.025 0.000 0.983 169 R HN 0.892 nan 8.270 nan 0.000 0.450 170 W N 4.816 126.105 121.300 -0.018 0.000 2.534 170 W HA 0.240 4.899 4.660 -0.001 0.000 0.339 170 W C -0.706 175.855 176.519 0.070 0.000 0.961 170 W CA -0.258 57.091 57.345 0.006 0.000 1.545 170 W CB 0.017 29.470 29.460 -0.012 0.000 1.104 170 W HN 0.506 nan 8.180 nan 0.000 0.538 171 H N 0.999 119.722 119.070 -0.578 0.000 3.037 171 H HA 0.106 4.661 4.556 -0.001 0.000 0.336 171 H C 0.059 175.122 175.328 -0.442 0.000 1.323 171 H CA -0.126 55.582 56.048 -0.566 0.000 1.159 171 H CB 1.650 30.768 29.762 -1.074 0.000 1.882 171 H HN -0.333 nan 8.280 nan 0.000 0.535 172 D N 1.769 121.858 120.400 -0.519 0.000 2.149 172 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 172 D C 1.700 177.918 176.300 -0.136 0.000 1.001 172 D CA 2.333 56.178 54.000 -0.259 0.000 0.849 172 D CB 0.181 40.815 40.800 -0.277 0.000 0.939 172 D HN 0.321 nan 8.370 nan 0.000 0.449 173 V N -3.000 116.932 119.914 0.031 0.000 3.043 173 V HA 0.462 4.582 4.120 -0.001 0.000 0.357 173 V C 0.062 175.975 176.094 -0.301 0.000 1.372 173 V CA -0.437 61.718 62.300 -0.242 0.000 1.214 173 V CB 0.329 31.819 31.823 -0.555 0.000 1.224 173 V HN -0.013 nan 8.190 nan 0.000 0.507 174 S N -0.173 115.220 115.700 -0.510 0.000 2.535 174 S HA 0.682 5.152 4.470 -0.001 0.000 0.272 174 S C -0.797 173.333 174.600 -0.785 0.000 1.149 174 S CA 0.157 57.862 58.200 -0.824 0.000 0.888 174 S CB 2.226 64.702 63.200 -1.206 0.000 1.110 174 S HN 0.678 nan 8.310 nan 0.000 0.463 175 T N 2.413 116.707 114.554 -0.433 0.000 2.912 175 T HA 0.464 4.813 4.350 -0.001 0.000 0.299 175 T C -1.758 172.970 174.700 0.046 0.000 1.052 175 T CA -0.623 61.419 62.100 -0.096 0.000 0.996 175 T CB 1.160 70.020 68.868 -0.012 0.000 1.070 175 T HN 0.594 nan 8.240 nan 0.000 0.465 176 D N 2.534 123.037 120.400 0.173 0.000 2.350 176 D HA 0.322 4.961 4.640 -0.001 0.000 0.249 176 D C -0.241 175.949 176.300 -0.183 0.000 1.119 176 D CA 0.059 54.056 54.000 -0.005 0.000 0.886 176 D CB 1.615 42.406 40.800 -0.015 0.000 1.195 176 D HN 0.270 nan 8.370 nan 0.000 0.437 177 V N 4.418 124.127 119.914 -0.341 0.000 2.311 177 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 177 V C 0.343 176.100 176.094 -0.561 0.000 1.022 177 V CA -0.545 61.357 62.300 -0.664 0.000 0.830 177 V CB 0.703 32.091 31.823 -0.725 0.000 1.012 177 V HN 0.281 nan 8.190 nan 0.000 0.452 178 L N 6.961 127.898 121.223 -0.477 0.000 2.313 178 L HA 0.677 5.017 4.340 -0.001 0.000 0.268 178 L C -2.340 174.409 176.870 -0.201 0.000 1.010 178 L CA -2.118 52.555 54.840 -0.278 0.000 0.814 178 L CB 2.465 44.450 42.059 -0.125 0.000 1.304 178 L HN 0.349 nan 8.230 nan 0.000 0.441 179 P HA 0.120 nan 4.420 nan 0.000 0.278 179 P C -0.219 177.144 177.300 0.106 0.000 1.238 179 P CA -0.317 62.836 63.100 0.089 0.000 0.794 179 P CB 1.716 33.462 31.700 0.077 0.000 0.955 180 A N 3.874 126.786 122.820 0.152 0.000 1.855 180 A HA 0.115 4.435 4.320 -0.001 0.000 0.215 180 A C 1.434 179.068 177.584 0.082 0.000 1.191 180 A CA 1.511 53.614 52.037 0.111 0.000 0.613 180 A CB -1.412 17.656 19.000 0.112 0.000 0.829 180 A HN 0.652 nan 8.150 nan 0.000 0.442 181 G N -1.737 107.115 108.800 0.087 0.000 2.527 181 G HA2 0.563 4.522 3.960 -0.001 0.000 0.248 181 G HA3 0.563 4.522 3.960 -0.001 0.000 0.248 181 G C 0.375 175.322 174.900 0.079 0.000 1.231 181 G CA 0.295 45.438 45.100 0.073 0.000 0.838 181 G HN 1.694 nan 8.290 nan 0.000 0.570 182 G N -1.077 107.758 108.800 0.058 0.000 2.674 182 G HA2 0.502 4.461 3.960 -0.001 0.000 0.686 182 G HA3 0.502 4.461 3.960 -0.001 0.000 0.686 182 G C -0.317 174.598 174.900 0.024 0.000 1.195 182 G CA 0.325 45.462 45.100 0.062 0.000 0.776 182 G HN 2.432 nan 8.290 nan 0.000 0.654 183 S N -0.113 115.582 115.700 -0.008 0.000 2.578 183 S HA 0.638 5.107 4.470 -0.001 0.000 0.272 183 S C 0.671 175.219 174.600 -0.087 0.000 1.145 183 S CA 0.005 58.177 58.200 -0.046 0.000 0.835 183 S CB 1.662 64.813 63.200 -0.082 0.000 1.104 183 S HN 0.894 nan 8.310 nan 0.000 0.458 184 K N 0.601 120.945 120.400 -0.093 0.000 2.097 184 K HA -0.017 4.303 4.320 -0.001 0.000 0.206 184 K C 2.310 178.748 176.600 -0.269 0.000 1.049 184 K CA 1.480 57.687 56.287 -0.133 0.000 0.933 184 K CB -0.562 31.876 32.500 -0.104 0.000 0.717 184 K HN 0.695 nan 8.250 nan 0.000 0.442 185 A N 1.252 123.878 122.820 -0.325 0.000 1.902 185 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 185 A C 2.018 179.127 177.584 -0.792 0.000 1.181 185 A CA 1.775 53.426 52.037 -0.642 0.000 0.623 185 A CB -0.339 18.293 19.000 -0.612 0.000 0.818 185 A HN 0.239 nan 8.150 nan 0.000 0.443 186 E N -0.164 119.746 120.200 -0.483 0.000 2.274 186 E HA 0.024 4.374 4.350 -0.001 0.000 0.194 186 E C 1.860 178.259 176.600 -0.335 0.000 0.996 186 E CA 1.146 57.308 56.400 -0.396 0.000 0.840 186 E CB -0.516 29.028 29.700 -0.260 0.000 0.772 186 E HN 0.434 nan 8.360 nan 0.000 0.491 187 G N 0.374 109.010 108.800 -0.274 0.000 2.395 187 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.214 187 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.214 187 G C 1.632 176.397 174.900 -0.225 0.000 1.177 187 G CA 0.509 45.498 45.100 -0.185 0.000 0.794 187 G HN 0.284 nan 8.290 nan 0.000 0.532 188 I N 0.478 120.820 120.570 -0.379 0.000 2.286 188 I HA -0.056 4.114 4.170 -0.001 0.000 0.248 188 I C 2.033 178.031 176.117 -0.198 0.000 1.115 188 I CA 0.396 61.386 61.300 -0.516 0.000 1.392 188 I CB -0.114 37.453 38.000 -0.723 0.000 1.065 188 I HN 0.097 nan 8.210 nan 0.000 0.418 193 E N 2.667 122.823 120.200 -0.074 0.000 2.107 193 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 193 E C 1.948 178.461 176.600 -0.144 0.000 0.982 193 E CA 1.713 58.060 56.400 -0.089 0.000 0.809 193 E CB 0.240 29.892 29.700 -0.080 0.000 0.756 193 E HN 0.434 nan 8.360 nan 0.000 0.459 194 K N 0.077 120.339 120.400 -0.229 0.000 2.217 194 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 194 K C 1.675 178.047 176.600 -0.380 0.000 1.051 194 K CA 0.586 56.668 56.287 -0.341 0.000 0.952 194 K CB -0.035 32.138 32.500 -0.545 0.000 0.736 194 K HN 0.142 nan 8.250 nan 0.000 0.453 195 L N -0.267 120.750 121.223 -0.343 0.000 2.529 195 L HA 0.329 4.668 4.340 -0.001 0.000 0.223 195 L C 0.974 177.755 176.870 -0.149 0.000 1.113 195 L CA 1.334 56.010 54.840 -0.274 0.000 0.861 195 L CB 0.029 41.906 42.059 -0.304 0.000 1.012 195 L HN 0.498 nan 8.230 nan 0.000 0.461 196 G N -0.060 108.669 108.800 -0.119 0.000 2.143 196 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 196 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 196 G C 0.520 175.390 174.900 -0.050 0.000 0.991 196 G CA 0.516 45.573 45.100 -0.072 0.000 0.689 196 G HN 0.335 nan 8.290 nan 0.000 0.522 197 I N 0.221 120.762 120.570 -0.048 0.000 2.713 197 I HA 0.365 4.534 4.170 -0.001 0.000 0.300 197 I C 0.077 176.193 176.117 -0.002 0.000 1.009 197 I CA -0.616 60.674 61.300 -0.016 0.000 1.305 197 I CB 1.185 39.185 38.000 -0.000 0.000 1.430 197 I HN 0.030 nan 8.210 nan 0.000 0.546 198 D N 3.378 123.778 120.400 -0.001 0.000 2.248 198 D HA 0.155 4.795 4.640 -0.001 0.000 0.246 198 D C 0.664 176.945 176.300 -0.033 0.000 1.027 198 D CA -0.478 53.511 54.000 -0.018 0.000 0.853 198 D CB 2.006 42.788 40.800 -0.030 0.000 1.243 198 D HN 0.417 nan 8.370 nan 0.000 0.462 199 K N 1.967 122.323 120.400 -0.073 0.000 2.066 199 K HA -0.275 4.045 4.320 -0.001 0.000 0.221 199 K C 1.877 178.369 176.600 -0.180 0.000 1.056 199 K CA 2.390 58.573 56.287 -0.174 0.000 0.950 199 K CB -0.006 32.323 32.500 -0.286 0.000 0.726 199 K HN 0.466 nan 8.250 nan 0.000 0.456 200 K N -0.295 120.011 120.400 -0.157 0.000 2.281 200 K HA -0.148 4.172 4.320 -0.001 0.000 0.203 200 K C 0.738 177.240 176.600 -0.163 0.000 1.046 200 K CA 1.855 58.043 56.287 -0.165 0.000 0.938 200 K CB 0.065 32.494 32.500 -0.119 0.000 0.737 200 K HN 0.109 nan 8.250 nan 0.000 0.458 201 D N 1.124 121.476 120.400 -0.081 0.000 2.328 201 D HA 0.073 4.713 4.640 -0.001 0.000 0.221 201 D C -0.340 176.006 176.300 0.077 0.000 1.072 201 D CA 0.132 54.139 54.000 0.012 0.000 0.850 201 D CB 0.485 41.316 40.800 0.052 0.000 0.922 201 D HN -0.013 nan 8.370 nan 0.000 0.516 202 V N 1.027 120.920 119.914 -0.035 0.000 2.472 202 V HA 0.321 4.440 4.120 -0.001 0.000 0.290 202 V C -0.407 175.640 176.094 -0.077 0.000 1.037 202 V CA -0.697 61.665 62.300 0.104 0.000 0.908 202 V CB 1.066 33.001 31.823 0.185 0.000 0.985 202 V HN -0.024 nan 8.190 nan 0.000 0.454 203 Y N 1.705 122.065 120.300 0.099 0.000 2.562 203 Y HA 0.836 5.386 4.550 -0.001 0.000 0.343 203 Y C 0.240 176.217 175.900 0.129 0.000 1.025 203 Y CA -0.843 57.295 58.100 0.065 0.000 1.082 203 Y CB 2.328 40.818 38.460 0.049 0.000 1.264 203 Y HN 0.753 nan 8.280 nan 0.000 0.478 204 A N 1.855 124.809 122.820 0.223 0.000 2.547 204 A HA 0.765 5.085 4.320 -0.001 0.000 0.297 204 A C -2.066 175.608 177.584 0.151 0.000 1.056 204 A CA -0.618 51.555 52.037 0.228 0.000 0.688 204 A CB 0.739 19.848 19.000 0.182 0.000 1.282 204 A HN 0.625 nan 8.150 nan 0.000 0.400 205 F N 1.146 121.146 119.950 0.084 0.000 2.482 205 F HA 0.694 5.221 4.527 -0.001 0.000 0.331 205 F C 0.910 176.811 175.800 0.169 0.000 1.115 205 F CA 0.043 58.150 58.000 0.179 0.000 0.955 205 F CB 2.814 42.013 39.000 0.332 0.000 1.136 205 F HN 0.870 nan 8.300 nan 0.000 0.452 206 G N 1.451 110.403 108.800 0.254 0.000 2.725 206 G HA2 0.411 4.370 3.960 -0.001 0.000 0.288 206 G HA3 0.411 4.370 3.960 -0.001 0.000 0.288 206 G C -1.208 173.780 174.900 0.148 0.000 1.399 206 G CA -0.408 44.797 45.100 0.175 0.000 0.859 206 G HN 0.556 nan 8.290 nan 0.000 0.479 207 D N -2.090 118.376 120.400 0.109 0.000 2.267 207 D HA 0.211 4.850 4.640 -0.001 0.000 0.297 207 D C 1.053 177.400 176.300 0.079 0.000 1.087 207 D CA 0.897 54.955 54.000 0.097 0.000 0.864 207 D CB 0.527 41.383 40.800 0.095 0.000 1.557 207 D HN 0.741 nan 8.370 nan 0.000 0.523 208 G N 0.418 109.252 108.800 0.058 0.000 2.509 208 G HA2 0.394 4.353 3.960 -0.001 0.000 0.328 208 G HA3 0.394 4.353 3.960 -0.001 0.000 0.328 208 G C 0.513 175.425 174.900 0.019 0.000 1.194 208 G CA -0.504 44.621 45.100 0.041 0.000 0.967 208 G HN 0.054 nan 8.290 nan 0.000 0.488 209 L N 0.740 121.952 121.223 -0.018 0.000 2.089 209 L HA -0.182 4.158 4.340 -0.001 0.000 0.213 209 L C 2.448 179.303 176.870 -0.026 0.000 1.079 209 L CA 1.512 56.317 54.840 -0.058 0.000 0.758 209 L CB -0.934 41.049 42.059 -0.126 0.000 0.891 209 L HN 0.807 nan 8.230 nan 0.000 0.433 210 N N -0.748 117.942 118.700 -0.017 0.000 2.519 210 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 210 N C 0.692 176.200 175.510 -0.004 0.000 1.062 210 N CA 0.612 53.655 53.050 -0.012 0.000 0.910 210 N CB 0.163 38.640 38.487 -0.016 0.000 0.958 210 N HN 0.410 nan 8.380 nan 0.000 0.445 211 D N 0.249 120.654 120.400 0.008 0.000 2.360 211 D HA 0.059 4.699 4.640 -0.001 0.000 0.210 211 D C 1.841 178.154 176.300 0.022 0.000 1.047 211 D CA -0.076 53.936 54.000 0.020 0.000 0.854 211 D CB 0.373 41.198 40.800 0.043 0.000 0.936 211 D HN 0.390 nan 8.370 nan 0.000 0.514 212 I N 1.818 122.399 120.570 0.017 0.000 2.091 212 I HA -0.277 3.892 4.170 -0.001 0.000 0.239 212 I C 1.464 177.595 176.117 0.023 0.000 1.061 212 I CA 1.011 62.324 61.300 0.021 0.000 1.317 212 I CB -0.474 37.534 38.000 0.014 0.000 1.031 212 I HN 0.089 nan 8.210 nan 0.000 0.401 216 S N -0.664 115.065 115.700 0.048 0.000 2.377 216 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 216 S C 1.910 176.541 174.600 0.052 0.000 1.030 216 S CA 1.576 59.800 58.200 0.041 0.000 0.970 216 S CB -0.153 63.077 63.200 0.050 0.000 0.830 216 S HN 0.335 nan 8.310 nan 0.000 0.473 217 F N 3.547 123.466 119.950 -0.052 0.000 2.206 217 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 217 F C 0.785 176.544 175.800 -0.069 0.000 1.090 217 F CA 0.773 58.736 58.000 -0.061 0.000 1.323 217 F CB -0.284 38.672 39.000 -0.072 0.000 1.028 217 F HN 0.110 nan 8.300 nan 0.000 0.492 218 V N -0.107 119.783 119.914 -0.040 0.000 3.051 218 V HA 0.363 4.483 4.120 -0.001 0.000 0.306 218 V C 1.610 177.558 176.094 -0.244 0.000 1.083 218 V CA -0.065 62.145 62.300 -0.151 0.000 1.104 218 V CB 0.316 32.150 31.823 0.017 0.000 1.027 218 V HN 0.289 nan 8.190 nan 0.000 0.483 219 G N 1.868 110.497 108.800 -0.285 0.000 2.442 219 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.219 219 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.219 219 G C 0.675 175.394 174.900 -0.301 0.000 1.141 219 G CA 1.136 46.057 45.100 -0.299 0.000 0.763 219 G HN 0.893 nan 8.290 nan 0.000 0.554 220 T N 0.293 114.627 114.554 -0.366 0.000 3.038 220 T HA 0.538 4.888 4.350 -0.001 0.000 0.344 220 T C -0.001 174.600 174.700 -0.165 0.000 1.054 220 T CA -0.249 61.667 62.100 -0.306 0.000 1.092 220 T CB 1.505 70.058 68.868 -0.525 0.000 1.031 220 T HN 0.297 nan 8.240 nan 0.000 0.482 221 G N 1.768 110.509 108.800 -0.099 0.000 2.320 221 G HA2 0.549 4.509 3.960 -0.001 0.000 0.300 221 G HA3 0.549 4.509 3.960 -0.001 0.000 0.300 221 G C -0.455 174.390 174.900 -0.091 0.000 1.126 221 G CA -0.418 44.640 45.100 -0.070 0.000 0.896 221 G HN 0.622 nan 8.290 nan 0.000 0.436 222 V N 2.309 122.088 119.914 -0.224 0.000 2.347 222 V HA 0.640 4.760 4.120 -0.001 0.000 0.280 222 V C 0.736 176.740 176.094 -0.150 0.000 1.021 222 V CA -0.649 61.475 62.300 -0.294 0.000 0.847 222 V CB 0.678 31.891 31.823 -1.016 0.000 0.990 222 V HN 1.017 nan 8.190 nan 0.000 0.444 226 N N 2.175 120.890 118.700 0.024 0.000 2.321 226 N HA 0.493 5.233 4.740 -0.001 0.000 0.242 226 N C 0.646 176.173 175.510 0.029 0.000 1.141 226 N CA 0.510 53.569 53.050 0.015 0.000 0.864 226 N CB 1.374 39.870 38.487 0.015 0.000 1.100 226 N HN 0.620 nan 8.380 nan 0.000 0.510 227 A N 0.263 123.108 122.820 0.042 0.000 2.386 227 A HA 0.062 4.382 4.320 -0.001 0.000 0.246 227 A C 0.312 177.938 177.584 0.070 0.000 1.089 227 A CA -0.182 51.897 52.037 0.070 0.000 0.790 227 A CB -0.055 18.991 19.000 0.076 0.000 1.042 227 A HN 0.499 nan 8.150 nan 0.000 0.497 228 H N -0.150 118.931 119.070 0.018 0.000 2.948 228 H HA 0.051 4.607 4.556 -0.000 0.000 0.351 228 H C 1.145 176.477 175.328 0.007 0.000 1.079 228 H CA 0.615 56.670 56.048 0.013 0.000 1.407 228 H CB 0.670 30.441 29.762 0.016 0.000 1.373 228 H HN 0.687 nan 8.280 nan 0.000 0.605 229 E N 2.996 122.996 120.200 -0.332 0.000 2.118 229 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 229 E C 1.402 178.032 176.600 0.050 0.000 0.992 229 E CA 1.037 57.357 56.400 -0.133 0.000 0.804 229 E CB 0.111 29.694 29.700 -0.196 0.000 0.741 229 E HN 0.685 nan 8.360 nan 0.000 0.458 230 E N 0.182 120.555 120.200 0.289 0.000 2.478 230 E HA -0.037 4.313 4.350 -0.001 0.000 0.198 230 E C 1.978 178.659 176.600 0.136 0.000 1.046 230 E CA 0.101 56.633 56.400 0.219 0.000 0.870 230 E CB 0.146 29.989 29.700 0.238 0.000 0.818 230 E HN 0.104 nan 8.360 nan 0.000 0.527 231 V N 0.618 120.618 119.914 0.144 0.000 2.685 231 V HA -0.106 4.013 4.120 -0.001 0.000 0.244 231 V C 2.021 178.145 176.094 0.050 0.000 1.054 231 V CA 1.055 63.406 62.300 0.085 0.000 1.076 231 V CB -0.127 31.755 31.823 0.098 0.000 0.725 231 V HN 0.163 nan 8.190 nan 0.000 0.467 232 K N 0.233 120.656 120.400 0.038 0.000 2.097 232 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 232 K C 2.331 178.931 176.600 -0.001 0.000 1.050 232 K CA 1.215 57.504 56.287 0.003 0.000 0.938 232 K CB -0.220 32.269 32.500 -0.018 0.000 0.718 232 K HN 0.240 nan 8.250 nan 0.000 0.442 233 R N 1.338 121.845 120.500 0.012 0.000 2.096 233 R HA -0.155 4.184 4.340 -0.001 0.000 0.240 233 R C 2.153 178.457 176.300 0.007 0.000 1.139 233 R CA 2.076 58.181 56.100 0.008 0.000 0.952 233 R CB -0.303 30.009 30.300 0.020 0.000 0.854 233 R HN 0.232 nan 8.270 nan 0.000 0.436 234 V N -1.704 118.219 119.914 0.014 0.000 3.510 234 V HA 0.298 4.418 4.120 -0.001 0.000 0.270 234 V C 0.758 176.853 176.094 0.003 0.000 1.201 234 V CA 0.524 62.830 62.300 0.010 0.000 1.166 234 V CB -0.565 31.268 31.823 0.017 0.000 0.825 234 V HN 0.288 nan 8.190 nan 0.000 0.484 235 A N 0.561 123.382 122.820 0.001 0.000 2.322 235 A HA 0.405 4.725 4.320 -0.001 0.000 0.269 235 A C 0.841 178.427 177.584 0.003 0.000 1.094 235 A CA 0.075 52.110 52.037 -0.002 0.000 0.807 235 A CB 0.288 19.285 19.000 -0.005 0.000 1.047 235 A HN 0.411 nan 8.150 nan 0.000 0.487 236 D N -0.519 119.890 120.400 0.016 0.000 2.348 236 D HA 0.173 4.813 4.640 -0.001 0.000 0.211 236 D C -0.772 175.617 176.300 0.149 0.000 0.998 236 D CA 1.260 55.285 54.000 0.043 0.000 0.873 236 D CB 0.227 41.031 40.800 0.006 0.000 0.925 236 D HN 0.398 nan 8.370 nan 0.000 0.524 237 F N 0.382 120.299 119.950 -0.055 0.000 2.672 237 F HA 0.248 4.774 4.527 -0.001 0.000 0.311 237 F C -1.875 173.908 175.800 -0.028 0.000 1.113 237 F CA -0.858 57.122 58.000 -0.033 0.000 0.996 237 F CB 1.390 40.368 39.000 -0.036 0.000 1.286 237 F HN -0.429 nan 8.300 nan 0.000 0.441 238 V N 5.031 124.511 119.914 -0.722 0.000 2.378 238 V HA 0.454 4.574 4.120 -0.001 0.000 0.288 238 V C 0.079 175.878 176.094 -0.492 0.000 1.016 238 V CA -0.347 61.712 62.300 -0.403 0.000 0.840 238 V CB 1.300 32.962 31.823 -0.268 0.000 0.994 238 V HN 0.919 nan 8.190 nan 0.000 0.431 239 T N 4.360 118.918 114.554 0.007 0.000 2.880 239 T HA 0.464 4.814 4.350 -0.001 0.000 0.279 239 T C 0.339 175.116 174.700 0.128 0.000 0.990 239 T CA -0.554 61.726 62.100 0.301 0.000 0.938 239 T CB 0.868 70.109 68.868 0.622 0.000 1.206 239 T HN 0.650 nan 8.240 nan 0.000 0.573 240 K N 1.226 121.692 120.400 0.109 0.000 2.118 240 K HA 0.343 4.663 4.320 -0.001 0.000 0.240 240 K C -2.387 174.257 176.600 0.073 0.000 1.035 240 K CA -1.410 54.875 56.287 -0.003 0.000 0.899 240 K CB -0.102 32.331 32.500 -0.112 0.000 1.085 240 K HN 0.383 nan 8.250 nan 0.000 0.498 241 P HA -0.068 nan 4.420 nan 0.000 0.272 241 P C 0.720 178.067 177.300 0.078 0.000 1.230 241 P CA -0.202 62.934 63.100 0.059 0.000 0.788 241 P CB 0.617 32.334 31.700 0.029 0.000 0.949 242 V N 1.250 121.213 119.914 0.081 0.000 2.568 242 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 242 V C 1.580 177.701 176.094 0.046 0.000 1.072 242 V CA 2.469 64.813 62.300 0.073 0.000 1.084 242 V CB -1.031 30.826 31.823 0.056 0.000 0.676 242 V HN 0.547 nan 8.190 nan 0.000 0.469 243 D N -0.208 120.213 120.400 0.035 0.000 2.312 243 D HA -0.083 4.556 4.640 -0.001 0.000 0.211 243 D C 1.383 177.693 176.300 0.016 0.000 0.964 243 D CA 0.992 55.003 54.000 0.019 0.000 0.877 243 D CB -0.013 40.796 40.800 0.015 0.000 0.924 243 D HN 0.516 nan 8.370 nan 0.000 0.515 244 K N 0.443 120.859 120.400 0.027 0.000 3.167 244 K HA 0.184 4.504 4.320 -0.001 0.000 0.208 244 K C -0.572 176.063 176.600 0.059 0.000 1.159 244 K CA -0.132 56.167 56.287 0.021 0.000 1.018 244 K CB 0.643 33.139 32.500 -0.006 0.000 0.927 244 K HN 0.019 nan 8.250 nan 0.000 0.476 245 E N -0.692 119.556 120.200 0.079 0.000 2.791 245 E HA -0.243 4.106 4.350 -0.001 0.000 0.271 245 E C 1.123 177.882 176.600 0.265 0.000 1.044 245 E CA 0.248 56.742 56.400 0.155 0.000 0.814 245 E CB -1.517 28.282 29.700 0.164 0.000 1.400 245 E HN 0.758 nan 8.360 nan 0.000 0.423 246 G N 1.085 110.010 108.800 0.208 0.000 2.513 246 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.219 246 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.219 246 G C 1.346 176.474 174.900 0.381 0.000 1.160 246 G CA 1.191 46.462 45.100 0.286 0.000 0.767 246 G HN 0.264 nan 8.290 nan 0.000 0.571 247 I N -0.241 120.479 120.570 0.250 0.000 2.179 247 I HA -0.107 4.063 4.170 -0.001 0.000 0.242 247 I C 2.457 178.674 176.117 0.167 0.000 1.088 247 I CA 0.749 62.112 61.300 0.105 0.000 1.357 247 I CB -1.207 36.708 38.000 -0.142 0.000 1.051 247 I HN 0.479 nan 8.210 nan 0.000 0.409 248 W N 1.558 122.890 121.300 0.053 0.000 2.353 248 W HA -0.333 4.326 4.660 -0.001 0.000 0.319 248 W C 2.833 179.431 176.519 0.131 0.000 1.207 248 W CA 1.851 59.231 57.345 0.058 0.000 1.291 248 W CB -1.157 28.332 29.460 0.047 0.000 1.159 248 W HN 0.191 nan 8.180 nan 0.000 0.478 249 Y N 1.646 122.107 120.300 0.268 0.000 2.114 249 Y HA -0.190 4.359 4.550 -0.001 0.000 0.282 249 Y C 2.619 178.568 175.900 0.082 0.000 1.165 249 Y CA 3.217 61.417 58.100 0.167 0.000 1.148 249 Y CB -0.951 37.670 38.460 0.269 0.000 0.972 249 Y HN -0.040 nan 8.280 nan 0.000 0.504 250 G N 0.278 109.292 108.800 0.356 0.000 2.421 250 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 250 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 250 G C 1.670 176.567 174.900 -0.005 0.000 1.171 250 G CA 1.151 46.420 45.100 0.282 0.000 0.775 250 G HN 0.466 nan 8.290 nan 0.000 0.543 251 L N -0.203 121.036 121.223 0.026 0.000 2.131 251 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 251 L C 2.857 179.525 176.870 -0.337 0.000 1.092 251 L CA 1.142 55.902 54.840 -0.133 0.000 0.759 251 L CB -0.259 41.689 42.059 -0.185 0.000 0.903 251 L HN 0.211 nan 8.230 nan 0.000 0.435 252 K N -0.508 119.609 120.400 -0.472 0.000 1.984 252 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 252 K C 2.248 178.603 176.600 -0.409 0.000 1.046 252 K CA 1.090 57.072 56.287 -0.508 0.000 0.934 252 K CB 0.036 32.182 32.500 -0.591 0.000 0.717 252 K HN 0.169 nan 8.250 nan 0.000 0.438 253 Q N 0.517 120.021 119.800 -0.493 0.000 2.152 253 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 253 Q C 1.933 177.696 176.000 -0.396 0.000 0.985 253 Q CA 1.300 56.829 55.803 -0.456 0.000 0.863 253 Q CB -0.183 28.215 28.738 -0.566 0.000 0.904 253 Q HN 0.397 nan 8.270 nan 0.000 0.422 254 L N 0.804 121.779 121.223 -0.413 0.000 2.599 254 L HA -0.034 4.306 4.340 -0.001 0.000 0.230 254 L C 0.415 177.160 176.870 -0.208 0.000 1.141 254 L CA 0.171 54.836 54.840 -0.293 0.000 0.877 254 L CB -0.190 41.727 42.059 -0.237 0.000 1.009 254 L HN 0.271 nan 8.230 nan 0.000 0.447 255 Q N -1.216 118.447 119.800 -0.229 0.000 2.480 255 Q HA -0.262 4.078 4.340 -0.001 0.000 0.265 255 Q C 1.146 177.030 176.000 -0.194 0.000 1.072 255 Q CA 0.694 56.386 55.803 -0.186 0.000 1.018 255 Q CB -2.007 26.656 28.738 -0.124 0.000 1.433 255 Q HN 0.560 nan 8.270 nan 0.000 0.513 256 L N -0.233 120.839 121.223 -0.252 0.000 2.270 256 L HA 0.175 4.514 4.340 -0.001 0.000 0.210 256 L C 1.518 178.252 176.870 -0.226 0.000 1.104 256 L CA 0.971 55.652 54.840 -0.266 0.000 0.804 256 L CB 0.182 42.023 42.059 -0.363 0.000 0.937 256 L HN 0.370 nan 8.230 nan 0.000 0.450 257 I N 0.000 120.409 120.570 -0.268 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 257 I CA 0.000 61.140 61.300 -0.266 0.000 1.566 257 I CB 0.000 37.777 38.000 -0.372 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494