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 2igs_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEINIYQNPG QSLANIYKGF ARQcNPGFVF PEAQTIEAWD IPLRLHPEFI DATA SEQUENCE PGGDISKADQ QYSTLLAQEI ANGVTIGFRX VNEKERVcNV EILPLLTSXA DATA SEQUENCE QNLDRIKARF GSGYLDRFKG SPNVYPTDVG FSTDASGGIS QESGLLVSYG DATA SEQUENCE VNLRTLTPGT WQAXTLPEDI KALVGPGVGL RLDAPNFSDV FNTIKSGLRY DATA SEQUENCE TTAVTLLLAY FAAI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 E N 1.915 122.133 120.200 0.029 0.000 1.979 3 E HA 0.372 4.723 4.350 0.001 0.000 0.285 3 E C -0.345 176.282 176.600 0.045 0.000 1.188 3 E CA -0.051 56.369 56.400 0.034 0.000 1.214 3 E CB -0.308 29.411 29.700 0.032 0.000 1.210 3 E HN 0.706 nan 8.360 nan 0.000 0.477 4 I N -0.536 120.062 120.570 0.046 0.000 2.822 4 I HA 0.536 4.707 4.170 0.001 0.000 0.312 4 I C -0.247 175.907 176.117 0.061 0.000 1.011 4 I CA -1.112 60.223 61.300 0.059 0.000 1.105 4 I CB 1.649 39.685 38.000 0.060 0.000 1.291 4 I HN 0.032 nan 8.210 nan 0.000 0.474 5 N N 2.415 121.163 118.700 0.080 0.000 2.525 5 N HA 0.343 5.083 4.740 0.001 0.000 0.270 5 N C -0.086 175.451 175.510 0.046 0.000 1.321 5 N CA -0.995 52.099 53.050 0.075 0.000 0.797 5 N CB 1.794 40.365 38.487 0.141 0.000 1.529 5 N HN 0.865 nan 8.380 nan 0.000 0.491 6 I N -0.131 120.394 120.570 -0.075 0.000 2.493 6 I HA -0.180 3.990 4.170 0.001 0.000 0.254 6 I C 0.680 176.685 176.117 -0.188 0.000 1.160 6 I CA 1.071 62.257 61.300 -0.189 0.000 1.445 6 I CB -0.030 37.764 38.000 -0.342 0.000 1.086 6 I HN 0.553 nan 8.210 nan 0.000 0.433 7 Y N 0.821 121.132 120.300 0.018 0.000 2.133 7 Y HA -0.245 4.306 4.550 0.001 0.000 0.287 7 Y C 2.594 178.658 175.900 0.273 0.000 1.134 7 Y CA 1.608 59.795 58.100 0.145 0.000 1.133 7 Y CB -0.595 37.951 38.460 0.144 0.000 0.987 7 Y HN 0.198 nan 8.280 nan 0.000 0.502 8 Q N -0.810 119.193 119.800 0.337 0.000 2.376 8 Q HA 0.076 4.416 4.340 0.001 0.000 0.206 8 Q C -0.104 176.016 176.000 0.200 0.000 0.921 8 Q CA 0.510 56.462 55.803 0.249 0.000 0.911 8 Q CB 0.327 29.176 28.738 0.185 0.000 1.032 8 Q HN 0.439 nan 8.270 nan 0.000 0.510 9 N N 0.859 119.662 118.700 0.172 0.000 2.723 9 N HA 0.133 4.873 4.740 0.001 0.000 0.290 9 N C -2.332 173.260 175.510 0.137 0.000 1.882 9 N CA -0.838 52.301 53.050 0.149 0.000 0.851 9 N CB 1.298 39.854 38.487 0.115 0.000 1.234 9 N HN 0.106 nan 8.380 nan 0.000 0.491 10 P HA -0.081 nan 4.420 nan 0.000 0.217 10 P C 1.537 178.947 177.300 0.184 0.000 1.151 10 P CA 1.121 64.276 63.100 0.091 0.000 0.828 10 P CB 0.328 32.091 31.700 0.105 0.000 0.788 11 G N 0.215 109.198 108.800 0.305 0.000 2.402 11 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 11 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 11 G C 1.764 176.872 174.900 0.347 0.000 1.162 11 G CA 0.782 46.136 45.100 0.424 0.000 0.777 11 G HN 0.332 nan 8.290 nan 0.000 0.539 12 Q N 0.332 120.273 119.800 0.234 0.000 2.083 12 Q HA -0.022 4.318 4.340 0.001 0.000 0.198 12 Q C 2.759 178.857 176.000 0.164 0.000 0.969 12 Q CA 1.541 57.457 55.803 0.189 0.000 0.838 12 Q CB -0.145 28.676 28.738 0.138 0.000 0.900 12 Q HN 0.382 nan 8.270 nan 0.000 0.436 13 S N 0.653 116.426 115.700 0.122 0.000 2.359 13 S HA -0.188 4.282 4.470 0.001 0.000 0.223 13 S C 1.827 176.482 174.600 0.092 0.000 1.039 13 S CA 1.606 59.845 58.200 0.065 0.000 1.042 13 S CB -0.410 62.790 63.200 0.001 0.000 0.915 13 S HN 0.373 nan 8.310 nan 0.000 0.439 14 L N 1.166 122.473 121.223 0.141 0.000 2.072 14 L HA -0.050 4.290 4.340 0.001 0.000 0.205 14 L C 2.805 179.973 176.870 0.496 0.000 1.079 14 L CA 0.966 55.933 54.840 0.211 0.000 0.752 14 L CB -0.822 41.211 42.059 -0.043 0.000 0.906 14 L HN 0.306 nan 8.230 nan 0.000 0.436 15 A N 0.778 123.944 122.820 0.577 0.000 1.903 15 A HA -0.302 4.018 4.320 0.001 0.000 0.219 15 A C 2.092 179.844 177.584 0.281 0.000 1.191 15 A CA 2.432 54.804 52.037 0.558 0.000 0.638 15 A CB -0.770 18.499 19.000 0.448 0.000 0.823 15 A HN 0.470 nan 8.150 nan 0.000 0.451 16 N N -0.022 118.760 118.700 0.137 0.000 2.104 16 N HA -0.135 4.606 4.740 0.001 0.000 0.190 16 N C 1.608 177.051 175.510 -0.112 0.000 1.024 16 N CA 1.760 54.797 53.050 -0.021 0.000 0.853 16 N CB -0.516 37.961 38.487 -0.017 0.000 1.008 16 N HN 0.622 nan 8.380 nan 0.000 0.424 17 I N -0.492 120.035 120.570 -0.070 0.000 2.202 17 I HA -0.263 3.907 4.170 0.001 0.000 0.242 17 I C 1.640 177.454 176.117 -0.506 0.000 1.091 17 I CA 1.041 62.151 61.300 -0.317 0.000 1.368 17 I CB -0.252 37.597 38.000 -0.252 0.000 1.058 17 I HN 0.075 nan 8.210 nan 0.000 0.410 18 Y N 0.821 121.065 120.300 -0.093 0.000 2.314 18 Y HA -0.188 4.362 4.550 0.001 0.000 0.293 18 Y C 2.536 178.440 175.900 0.007 0.000 1.129 18 Y CA 1.261 59.466 58.100 0.176 0.000 1.201 18 Y CB -0.337 38.491 38.460 0.613 0.000 0.999 18 Y HN 0.071 nan 8.280 nan 0.000 0.541 19 K N -0.060 120.110 120.400 -0.384 0.000 2.147 19 K HA -0.114 4.206 4.320 0.001 0.000 0.205 19 K C 2.318 178.693 176.600 -0.376 0.000 1.049 19 K CA 1.282 56.990 56.287 -0.965 0.000 0.936 19 K CB -0.503 31.240 32.500 -1.261 0.000 0.722 19 K HN 0.362 nan 8.250 nan 0.000 0.446 20 G N 0.354 108.959 108.800 -0.326 0.000 2.402 20 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 20 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 20 G C 1.136 175.959 174.900 -0.129 0.000 1.162 20 G CA 0.376 45.324 45.100 -0.252 0.000 0.777 20 G HN 0.201 nan 8.290 nan 0.000 0.539 21 F N 1.904 121.779 119.950 -0.125 0.000 2.102 21 F HA 0.069 4.596 4.527 0.001 0.000 0.298 21 F C 3.042 178.808 175.800 -0.056 0.000 1.105 21 F CA 0.329 58.258 58.000 -0.119 0.000 1.239 21 F CB -1.060 37.816 39.000 -0.206 0.000 0.991 21 F HN 0.251 nan 8.300 nan 0.000 0.474 22 A N 0.057 122.990 122.820 0.189 0.000 1.940 22 A HA -0.238 4.082 4.320 0.001 0.000 0.219 22 A C 2.393 180.049 177.584 0.121 0.000 1.176 22 A CA 1.940 54.066 52.037 0.148 0.000 0.631 22 A CB -0.866 18.361 19.000 0.379 0.000 0.814 22 A HN 0.377 nan 8.150 nan 0.000 0.446 23 R N -0.611 119.939 120.500 0.083 0.000 2.066 23 R HA -0.138 4.202 4.340 0.001 0.000 0.232 23 R C 2.292 178.623 176.300 0.052 0.000 1.131 23 R CA 1.591 57.729 56.100 0.064 0.000 0.955 23 R CB -0.433 29.875 30.300 0.014 0.000 0.851 23 R HN 0.633 nan 8.270 nan 0.000 0.432 24 Q N 0.104 119.935 119.800 0.052 0.000 2.096 24 Q HA -0.252 4.089 4.340 0.001 0.000 0.208 24 Q C 2.387 178.408 176.000 0.035 0.000 0.993 24 Q CA 2.173 58.004 55.803 0.046 0.000 0.862 24 Q CB -0.252 28.531 28.738 0.075 0.000 0.915 24 Q HN 0.494 nan 8.270 nan 0.000 0.416 25 c N 0.300 118.920 118.600 0.034 0.000 2.440 25 c HA -0.093 4.477 4.570 0.001 0.000 0.282 25 c C 1.275 175.381 174.090 0.027 0.000 1.223 25 c CA 0.404 56.736 56.329 0.006 0.000 1.744 25 c CB -0.725 41.761 42.510 -0.039 0.000 2.061 25 c HN 0.483 nan 8.230 nan 0.000 0.456 26 N N -0.724 118.013 118.700 0.062 0.000 2.599 26 N HA 0.241 4.982 4.740 0.001 0.000 0.283 26 N C -2.473 173.128 175.510 0.151 0.000 1.160 26 N CA -1.248 51.864 53.050 0.103 0.000 0.869 26 N CB 1.259 39.823 38.487 0.129 0.000 1.448 26 N HN -0.087 nan 8.380 nan 0.000 0.535 27 P HA 0.023 nan 4.420 nan 0.000 0.221 27 P C 1.043 178.412 177.300 0.116 0.000 1.145 27 P CA 0.998 64.158 63.100 0.100 0.000 0.795 27 P CB 0.237 31.974 31.700 0.061 0.000 0.775 28 G N -1.962 106.912 108.800 0.124 0.000 2.880 28 G HA2 -0.068 3.893 3.960 0.001 0.000 0.209 28 G HA3 -0.068 3.893 3.960 0.001 0.000 0.209 28 G C 0.055 175.038 174.900 0.139 0.000 1.157 28 G CA -0.312 44.852 45.100 0.106 0.000 0.779 28 G HN 0.197 nan 8.290 nan 0.000 0.539 29 F N 2.117 122.105 119.950 0.064 0.000 2.543 29 F HA 0.353 4.880 4.527 0.001 0.000 0.375 29 F C 0.258 176.120 175.800 0.103 0.000 1.075 29 F CA -0.604 57.445 58.000 0.081 0.000 1.225 29 F CB 1.010 40.073 39.000 0.106 0.000 1.099 29 F HN -0.197 nan 8.300 nan 0.000 0.561 30 V N 8.921 128.487 119.914 -0.581 0.000 2.389 30 V HA 0.024 4.144 4.120 0.001 0.000 0.264 30 V C -0.042 175.778 176.094 -0.458 0.000 1.049 30 V CA -0.523 61.557 62.300 -0.367 0.000 0.932 30 V CB -0.033 31.621 31.823 -0.282 0.000 1.011 30 V HN 0.629 nan 8.190 nan 0.000 0.475 31 F N 8.941 128.806 119.950 -0.143 0.000 2.467 31 F HA 0.417 4.944 4.527 0.001 0.000 0.362 31 F C -1.557 174.233 175.800 -0.017 0.000 1.090 31 F CA -2.068 55.968 58.000 0.060 0.000 1.202 31 F CB 1.131 40.236 39.000 0.176 0.000 1.113 31 F HN 0.371 nan 8.300 nan 0.000 0.541 32 P HA 0.091 nan 4.420 nan 0.000 0.238 32 P C 0.122 177.204 177.300 -0.363 0.000 1.794 32 P CA 0.087 62.971 63.100 -0.360 0.000 1.088 32 P CB 0.712 32.213 31.700 -0.333 0.000 1.923 33 E N 2.563 122.724 120.200 -0.064 0.000 2.047 33 E HA -0.169 4.182 4.350 0.001 0.000 0.191 33 E C 1.860 178.488 176.600 0.047 0.000 0.987 33 E CA 1.185 57.674 56.400 0.148 0.000 0.799 33 E CB -0.182 29.712 29.700 0.324 0.000 0.752 33 E HN 0.332 nan 8.360 nan 0.000 0.449 34 A N 0.582 123.412 122.820 0.017 0.000 1.908 34 A HA -0.277 4.043 4.320 0.001 0.000 0.218 34 A C 2.087 179.658 177.584 -0.022 0.000 1.181 34 A CA 1.914 53.959 52.037 0.014 0.000 0.627 34 A CB -0.630 18.376 19.000 0.010 0.000 0.818 34 A HN 0.285 nan 8.150 nan 0.000 0.445 35 Q N -0.755 118.994 119.800 -0.085 0.000 2.079 35 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 35 Q C 2.205 178.093 176.000 -0.188 0.000 0.974 35 Q CA 2.137 57.866 55.803 -0.123 0.000 0.840 35 Q CB -0.601 28.041 28.738 -0.161 0.000 0.898 35 Q HN 0.664 nan 8.270 nan 0.000 0.430 36 T N 0.707 115.097 114.554 -0.273 0.000 2.746 36 T HA -0.092 4.258 4.350 0.001 0.000 0.267 36 T C 1.803 176.385 174.700 -0.197 0.000 1.039 36 T CA 1.086 62.919 62.100 -0.444 0.000 1.142 36 T CB -0.236 68.355 68.868 -0.462 0.000 0.866 36 T HN 0.171 nan 8.240 nan 0.000 0.444 37 I N 0.899 121.477 120.570 0.013 0.000 2.142 37 I HA -0.180 3.990 4.170 0.001 0.000 0.240 37 I C 2.790 178.993 176.117 0.143 0.000 1.078 37 I CA 1.513 62.898 61.300 0.141 0.000 1.343 37 I CB -0.364 37.719 38.000 0.138 0.000 1.046 37 I HN 0.324 nan 8.210 nan 0.000 0.405 38 E N 1.251 121.503 120.200 0.086 0.000 2.058 38 E HA -0.271 4.079 4.350 0.001 0.000 0.194 38 E C 2.264 178.956 176.600 0.152 0.000 0.997 38 E CA 1.489 57.963 56.400 0.122 0.000 0.801 38 E CB -0.080 29.683 29.700 0.104 0.000 0.746 38 E HN 0.472 nan 8.360 nan 0.000 0.450 39 A N 0.688 123.539 122.820 0.052 0.000 1.908 39 A HA -0.180 4.141 4.320 0.001 0.000 0.218 39 A C 1.729 179.458 177.584 0.241 0.000 1.181 39 A CA 1.389 53.459 52.037 0.055 0.000 0.627 39 A CB -0.965 17.926 19.000 -0.182 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.445 40 W N 0.074 121.467 121.300 0.156 0.000 3.047 40 W HA 0.123 4.783 4.660 0.001 0.000 0.250 40 W C 0.805 177.525 176.519 0.335 0.000 1.314 40 W CA 0.392 57.885 57.345 0.247 0.000 1.540 40 W CB -0.509 29.094 29.460 0.239 0.000 1.127 40 W HN 0.366 nan 8.180 nan 0.000 0.679 41 D N -0.355 120.311 120.400 0.443 0.000 2.333 41 D HA 0.005 4.645 4.640 0.001 0.000 0.208 41 D C 2.248 178.726 176.300 0.296 0.000 0.984 41 D CA 0.447 54.659 54.000 0.352 0.000 0.873 41 D CB -0.059 40.891 40.800 0.248 0.000 0.935 41 D HN 0.092 nan 8.370 nan 0.000 0.521 42 I N 1.515 122.251 120.570 0.277 0.000 2.145 42 I HA -0.266 3.905 4.170 0.001 0.000 0.244 42 I C -0.677 175.525 176.117 0.142 0.000 1.075 42 I CA 1.457 62.878 61.300 0.202 0.000 1.332 42 I CB -1.128 37.006 38.000 0.223 0.000 1.033 42 I HN 0.039 nan 8.210 nan 0.000 0.410 43 P HA -0.168 nan 4.420 nan 0.000 0.217 43 P C 1.770 179.207 177.300 0.228 0.000 1.150 43 P CA 1.099 64.401 63.100 0.336 0.000 0.832 43 P CB 0.058 32.050 31.700 0.487 0.000 0.787 44 L N -0.747 120.636 121.223 0.267 0.000 2.156 44 L HA -0.021 4.320 4.340 0.001 0.000 0.208 44 L C 2.124 178.961 176.870 -0.056 0.000 1.095 44 L CA 1.748 56.646 54.840 0.096 0.000 0.770 44 L CB -0.647 41.550 42.059 0.230 0.000 0.914 44 L HN -0.209 nan 8.230 nan 0.000 0.439 45 R N -0.872 119.612 120.500 -0.027 0.000 2.235 45 R HA 0.042 4.383 4.340 0.001 0.000 0.213 45 R C 1.981 178.141 176.300 -0.233 0.000 1.059 45 R CA 0.823 56.863 56.100 -0.100 0.000 0.997 45 R CB -0.171 30.099 30.300 -0.051 0.000 0.884 45 R HN 0.416 nan 8.270 nan 0.000 0.462 46 L N -0.829 120.195 121.223 -0.332 0.000 2.249 46 L HA 0.004 4.344 4.340 0.001 0.000 0.207 46 L C 0.515 176.839 176.870 -0.910 0.000 1.090 46 L CA 0.696 55.172 54.840 -0.607 0.000 0.802 46 L CB 0.092 41.696 42.059 -0.759 0.000 0.947 46 L HN 0.125 nan 8.230 nan 0.000 0.453 47 H N -0.891 117.844 119.070 -0.559 0.000 2.348 47 H HA 0.213 4.769 4.556 0.001 0.000 0.232 47 H C -1.892 173.007 175.328 -0.714 0.000 1.419 47 H CA -1.597 53.948 56.048 -0.837 0.000 1.416 47 H CB 0.863 29.617 29.762 -1.681 0.000 1.510 47 H HN -0.031 nan 8.280 nan 0.000 0.507 48 P HA -0.156 nan 4.420 nan 0.000 0.219 48 P C 0.993 178.225 177.300 -0.114 0.000 1.146 48 P CA 1.141 64.138 63.100 -0.171 0.000 0.808 48 P CB 0.406 32.033 31.700 -0.122 0.000 0.779 49 E N -1.741 118.383 120.200 -0.127 0.000 2.516 49 E HA -0.094 4.257 4.350 0.001 0.000 0.199 49 E C 1.183 177.860 176.600 0.127 0.000 1.069 49 E CA 0.469 56.864 56.400 -0.007 0.000 0.876 49 E CB -1.253 28.451 29.700 0.007 0.000 0.843 49 E HN 0.215 nan 8.360 nan 0.000 0.530 50 F N 0.828 120.744 119.950 -0.056 0.000 2.250 50 F HA -0.046 4.481 4.527 0.000 0.000 0.301 50 F C 0.787 176.589 175.800 0.003 0.000 1.077 50 F CA 0.362 58.301 58.000 -0.101 0.000 1.348 50 F CB -0.035 38.668 39.000 -0.494 0.000 1.040 50 F HN 0.026 nan 8.300 nan 0.000 0.509 51 I N 1.363 122.049 120.570 0.192 0.000 2.595 51 I HA 0.247 4.418 4.170 0.001 0.000 0.275 51 I C -2.647 173.521 176.117 0.084 0.000 1.092 51 I CA -2.440 58.946 61.300 0.144 0.000 1.145 51 I CB 0.521 38.614 38.000 0.155 0.000 1.276 51 I HN -0.311 nan 8.210 nan 0.000 0.497 52 P HA 0.140 nan 4.420 nan 0.000 0.265 52 P C 1.094 178.413 177.300 0.031 0.000 1.222 52 P CA 0.596 63.724 63.100 0.047 0.000 0.767 52 P CB 0.517 32.245 31.700 0.047 0.000 0.801 53 G N 3.549 112.363 108.800 0.023 0.000 2.258 53 G HA2 -0.150 3.810 3.960 0.001 0.000 0.274 53 G HA3 -0.150 3.810 3.960 0.001 0.000 0.274 53 G C 0.918 175.830 174.900 0.021 0.000 1.021 53 G CA 0.607 45.717 45.100 0.017 0.000 0.798 53 G HN 1.020 nan 8.290 nan 0.000 0.507 54 G N -1.101 107.718 108.800 0.031 0.000 2.148 54 G HA2 -0.221 3.740 3.960 0.001 0.000 0.254 54 G HA3 -0.221 3.740 3.960 0.001 0.000 0.254 54 G C 0.093 175.011 174.900 0.029 0.000 0.981 54 G CA 0.914 46.036 45.100 0.037 0.000 0.670 54 G HN 1.308 nan 8.290 nan 0.000 0.528 55 D N 0.588 120.999 120.400 0.019 0.000 2.428 55 D HA 0.434 5.074 4.640 0.001 0.000 0.221 55 D C 2.040 178.322 176.300 -0.030 0.000 1.123 55 D CA -0.459 53.539 54.000 -0.003 0.000 0.869 55 D CB -0.017 40.782 40.800 -0.003 0.000 1.032 55 D HN 0.437 nan 8.370 nan 0.000 0.506 56 I N 1.061 121.588 120.570 -0.071 0.000 2.756 56 I HA -0.111 4.060 4.170 0.001 0.000 0.262 56 I C 1.512 177.452 176.117 -0.296 0.000 1.225 56 I CA 0.575 61.746 61.300 -0.215 0.000 1.472 56 I CB -0.310 37.521 38.000 -0.282 0.000 1.094 56 I HN 0.186 nan 8.210 nan 0.000 0.454 57 S N 0.731 116.334 115.700 -0.161 0.000 2.522 57 S HA 0.039 4.510 4.470 0.001 0.000 0.227 57 S C 1.567 176.117 174.600 -0.082 0.000 0.986 57 S CA 0.224 58.348 58.200 -0.127 0.000 0.929 57 S CB -0.341 62.816 63.200 -0.072 0.000 0.769 57 S HN 0.541 nan 8.310 nan 0.000 0.529 58 K N 1.383 121.747 120.400 -0.060 0.000 2.399 58 K HA 0.466 4.787 4.320 0.001 0.000 0.204 58 K C 0.373 176.979 176.600 0.010 0.000 1.023 58 K CA -0.025 56.253 56.287 -0.015 0.000 1.127 58 K CB 0.537 33.040 32.500 0.005 0.000 0.856 58 K HN 0.448 nan 8.250 nan 0.000 0.514 59 A N 1.754 124.557 122.820 -0.028 0.000 2.531 59 A HA -0.073 4.247 4.320 0.001 0.000 0.236 59 A C -0.296 177.360 177.584 0.119 0.000 1.062 59 A CA 0.003 52.078 52.037 0.063 0.000 0.760 59 A CB -0.000 18.979 19.000 -0.035 0.000 0.995 59 A HN 0.376 nan 8.150 nan 0.000 0.501 60 D N 1.477 121.996 120.400 0.199 0.000 2.450 60 D HA 0.115 4.755 4.640 0.001 0.000 0.247 60 D C 1.256 177.621 176.300 0.108 0.000 1.162 60 D CA 0.372 54.462 54.000 0.151 0.000 0.879 60 D CB 0.538 41.420 40.800 0.137 0.000 1.163 60 D HN 0.585 nan 8.370 nan 0.000 0.472 61 Q N 2.005 121.836 119.800 0.053 0.000 2.077 61 Q HA -0.277 4.063 4.340 0.001 0.000 0.206 61 Q C 1.798 177.762 176.000 -0.059 0.000 0.989 61 Q CA 1.608 57.414 55.803 0.006 0.000 0.853 61 Q CB 0.021 28.755 28.738 -0.007 0.000 0.907 61 Q HN 0.689 nan 8.270 nan 0.000 0.418 62 Q N -0.848 118.874 119.800 -0.131 0.000 2.079 62 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 62 Q C 1.842 177.657 176.000 -0.309 0.000 0.974 62 Q CA 1.308 56.907 55.803 -0.341 0.000 0.840 62 Q CB -0.185 28.097 28.738 -0.759 0.000 0.898 62 Q HN 0.391 nan 8.270 nan 0.000 0.430 63 Y N 1.164 121.248 120.300 -0.360 0.000 2.128 63 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 63 Y C 2.343 178.158 175.900 -0.142 0.000 1.154 63 Y CA 1.729 59.649 58.100 -0.300 0.000 1.149 63 Y CB -0.421 37.741 38.460 -0.496 0.000 0.976 63 Y HN -0.025 nan 8.280 nan 0.000 0.505 64 S N -0.636 115.009 115.700 -0.093 0.000 2.370 64 S HA -0.212 4.259 4.470 0.001 0.000 0.226 64 S C 1.931 176.421 174.600 -0.183 0.000 1.033 64 S CA 1.809 59.939 58.200 -0.117 0.000 1.011 64 S CB -0.753 62.517 63.200 0.117 0.000 0.852 64 S HN 0.596 nan 8.310 nan 0.000 0.457 65 T N 2.443 116.910 114.554 -0.145 0.000 2.803 65 T HA -0.019 4.331 4.350 0.001 0.000 0.269 65 T C 1.605 176.204 174.700 -0.168 0.000 1.052 65 T CA 0.806 62.821 62.100 -0.143 0.000 1.136 65 T CB -0.288 68.502 68.868 -0.130 0.000 0.864 65 T HN 0.096 nan 8.240 nan 0.000 0.467 66 L N 0.604 121.712 121.223 -0.192 0.000 2.093 66 L HA 0.126 4.466 4.340 0.001 0.000 0.208 66 L C 2.228 178.950 176.870 -0.247 0.000 1.085 66 L CA 1.338 56.090 54.840 -0.146 0.000 0.755 66 L CB -0.986 41.068 42.059 -0.009 0.000 0.904 66 L HN 0.303 nan 8.230 nan 0.000 0.435 67 L N -1.385 119.586 121.223 -0.419 0.000 2.109 67 L HA -0.129 4.211 4.340 0.001 0.000 0.207 67 L C 2.604 179.267 176.870 -0.344 0.000 1.086 67 L CA 1.010 55.540 54.840 -0.516 0.000 0.760 67 L CB -0.802 40.821 42.059 -0.727 0.000 0.910 67 L HN 0.225 nan 8.230 nan 0.000 0.437 68 A N -0.206 122.456 122.820 -0.263 0.000 1.933 68 A HA -0.214 4.107 4.320 0.001 0.000 0.218 68 A C 2.224 179.732 177.584 -0.126 0.000 1.175 68 A CA 1.355 53.290 52.037 -0.171 0.000 0.628 68 A CB -0.375 18.550 19.000 -0.125 0.000 0.814 68 A HN 0.503 nan 8.150 nan 0.000 0.444 69 Q N -1.167 118.560 119.800 -0.122 0.000 2.297 69 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 69 Q C 1.828 177.786 176.000 -0.070 0.000 0.962 69 Q CA 1.261 57.016 55.803 -0.081 0.000 0.879 69 Q CB -0.071 28.625 28.738 -0.070 0.000 0.947 69 Q HN 0.680 nan 8.270 nan 0.000 0.462 70 E N 1.296 121.431 120.200 -0.109 0.000 2.112 70 E HA -0.047 4.304 4.350 0.001 0.000 0.190 70 E C 1.723 178.287 176.600 -0.060 0.000 0.979 70 E CA 0.620 56.962 56.400 -0.096 0.000 0.814 70 E CB -0.025 29.556 29.700 -0.198 0.000 0.762 70 E HN 0.283 nan 8.360 nan 0.000 0.460 71 I N 0.227 120.738 120.570 -0.098 0.000 2.179 71 I HA -0.282 3.888 4.170 0.001 0.000 0.242 71 I C 2.260 178.365 176.117 -0.020 0.000 1.088 71 I CA 1.132 62.392 61.300 -0.067 0.000 1.357 71 I CB -0.363 37.576 38.000 -0.102 0.000 1.051 71 I HN 0.147 nan 8.210 nan 0.000 0.409 72 A N 0.609 123.414 122.820 -0.024 0.000 1.972 72 A HA -0.270 4.050 4.320 0.001 0.000 0.219 72 A C 2.014 179.615 177.584 0.028 0.000 1.169 72 A CA 2.357 54.395 52.037 0.002 0.000 0.635 72 A CB -0.863 18.130 19.000 -0.012 0.000 0.810 72 A HN 0.499 nan 8.150 nan 0.000 0.446 73 N N -0.299 118.416 118.700 0.025 0.000 2.216 73 N HA -0.019 4.721 4.740 0.001 0.000 0.183 73 N C 1.737 177.289 175.510 0.070 0.000 1.017 73 N CA 1.529 54.605 53.050 0.045 0.000 0.861 73 N CB -0.445 38.073 38.487 0.051 0.000 0.986 73 N HN 0.291 nan 8.380 nan 0.000 0.428 74 G N -0.257 108.608 108.800 0.107 0.000 2.432 74 G HA2 -0.173 3.787 3.960 0.001 0.000 0.219 74 G HA3 -0.173 3.787 3.960 0.001 0.000 0.219 74 G C 1.485 176.481 174.900 0.161 0.000 1.135 74 G CA 0.939 46.156 45.100 0.194 0.000 0.767 74 G HN 0.231 nan 8.290 nan 0.000 0.550 75 V N 1.655 121.622 119.914 0.089 0.000 2.427 75 V HA -0.172 3.948 4.120 0.001 0.000 0.248 75 V C 3.308 179.487 176.094 0.141 0.000 1.051 75 V CA 2.386 64.733 62.300 0.077 0.000 1.048 75 V CB -0.729 31.150 31.823 0.093 0.000 0.666 75 V HN 0.665 nan 8.190 nan 0.000 0.456 76 T N -1.749 112.886 114.554 0.135 0.000 2.896 76 T HA -0.044 4.306 4.350 0.001 0.000 0.263 76 T C 1.851 176.585 174.700 0.057 0.000 1.050 76 T CA 1.199 63.394 62.100 0.158 0.000 1.140 76 T CB -0.430 68.485 68.868 0.078 0.000 0.877 76 T HN 0.355 nan 8.240 nan 0.000 0.457 77 I N 2.058 122.584 120.570 -0.073 0.000 2.264 77 I HA -0.042 4.128 4.170 0.001 0.000 0.248 77 I C 2.990 178.928 176.117 -0.298 0.000 1.111 77 I CA 1.356 62.485 61.300 -0.285 0.000 1.382 77 I CB -0.790 36.828 38.000 -0.637 0.000 1.060 77 I HN 0.451 nan 8.210 nan 0.000 0.418 78 G N 0.553 109.252 108.800 -0.168 0.000 2.446 78 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 78 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 78 G C 1.493 176.295 174.900 -0.164 0.000 1.168 78 G CA 0.660 45.683 45.100 -0.128 0.000 0.771 78 G HN 0.222 nan 8.290 nan 0.000 0.551 79 F N 1.162 121.083 119.950 -0.047 0.000 2.146 79 F HA 0.148 4.675 4.527 0.001 0.000 0.298 79 F C 2.237 178.002 175.800 -0.059 0.000 1.096 79 F CA 0.660 58.634 58.000 -0.042 0.000 1.275 79 F CB -0.148 38.831 39.000 -0.035 0.000 1.008 79 F HN -0.061 nan 8.300 nan 0.000 0.480 83 N N 0.659 119.367 118.700 0.013 0.000 2.282 83 N HA 0.204 4.944 4.740 0.001 0.000 0.185 83 N C 0.771 176.278 175.510 -0.005 0.000 1.099 83 N CA 0.976 54.029 53.050 0.006 0.000 0.878 83 N CB 0.778 39.272 38.487 0.011 0.000 0.993 83 N HN 0.794 nan 8.380 nan 0.000 0.481 84 E N 0.043 120.235 120.200 -0.013 0.000 3.428 84 E HA 0.150 4.500 4.350 0.001 0.000 0.191 84 E C 0.516 177.096 176.600 -0.033 0.000 0.980 84 E CA -0.155 56.232 56.400 -0.021 0.000 1.305 84 E CB 0.753 30.438 29.700 -0.024 0.000 1.105 84 E HN 0.150 nan 8.360 nan 0.000 0.455 85 K N 1.065 121.446 120.400 -0.031 0.000 2.103 85 K HA -0.210 4.110 4.320 0.001 0.000 0.207 85 K C 1.775 178.353 176.600 -0.038 0.000 1.048 85 K CA 1.383 57.645 56.287 -0.040 0.000 0.930 85 K CB 0.272 32.755 32.500 -0.029 0.000 0.716 85 K HN 0.142 nan 8.250 nan 0.000 0.444 86 E N 0.262 120.447 120.200 -0.026 0.000 2.072 86 E HA -0.181 4.170 4.350 0.001 0.000 0.191 86 E C 2.194 178.779 176.600 -0.024 0.000 0.985 86 E CA 0.740 57.127 56.400 -0.021 0.000 0.801 86 E CB 0.088 29.781 29.700 -0.012 0.000 0.750 86 E HN 0.149 nan 8.360 nan 0.000 0.452 87 R N 0.302 120.787 120.500 -0.025 0.000 2.062 87 R HA -0.110 4.231 4.340 0.001 0.000 0.231 87 R C 2.287 178.567 176.300 -0.035 0.000 1.136 87 R CA 1.366 57.452 56.100 -0.024 0.000 0.948 87 R CB -0.398 29.890 30.300 -0.020 0.000 0.845 87 R HN 0.138 nan 8.270 nan 0.000 0.430 88 V N 0.598 120.480 119.914 -0.052 0.000 2.278 88 V HA -0.402 3.719 4.120 0.001 0.000 0.251 88 V C 2.586 178.634 176.094 -0.077 0.000 1.062 88 V CA 2.105 64.356 62.300 -0.083 0.000 1.038 88 V CB -0.555 31.190 31.823 -0.131 0.000 0.646 88 V HN 0.501 nan 8.190 nan 0.000 0.447 89 c N -0.196 118.362 118.600 -0.069 0.000 2.500 89 c HA -0.013 4.558 4.570 0.001 0.000 0.279 89 c C 2.431 176.482 174.090 -0.063 0.000 1.288 89 c CA 0.765 57.052 56.329 -0.070 0.000 1.710 89 c CB -1.130 41.343 42.510 -0.061 0.000 2.052 89 c HN 0.633 nan 8.230 nan 0.000 0.488 90 N N 0.263 118.938 118.700 -0.041 0.000 2.325 90 N HA 0.085 4.825 4.740 0.001 0.000 0.182 90 N C 1.288 176.788 175.510 -0.017 0.000 1.088 90 N CA 0.582 53.614 53.050 -0.029 0.000 0.879 90 N CB 0.360 38.838 38.487 -0.015 0.000 0.983 90 N HN 0.358 nan 8.380 nan 0.000 0.471 91 V N 0.373 120.278 119.914 -0.015 0.000 3.013 91 V HA 0.118 4.238 4.120 0.001 0.000 0.238 91 V C 1.726 177.822 176.094 0.004 0.000 1.161 91 V CA 0.708 63.005 62.300 -0.005 0.000 1.170 91 V CB 0.175 31.995 31.823 -0.004 0.000 0.917 91 V HN 0.070 nan 8.190 nan 0.000 0.478 92 E N 0.223 120.424 120.200 0.002 0.000 2.057 92 E HA 0.116 4.466 4.350 0.001 0.000 0.190 92 E C 2.072 178.707 176.600 0.057 0.000 0.969 92 E CA 1.005 57.420 56.400 0.025 0.000 0.812 92 E CB 0.223 29.929 29.700 0.009 0.000 0.777 92 E HN 0.435 nan 8.360 nan 0.000 0.455 93 I N 0.789 121.382 120.570 0.038 0.000 2.681 93 I HA -0.106 4.064 4.170 0.001 0.000 0.247 93 I C 2.366 178.510 176.117 0.044 0.000 1.091 93 I CA 0.423 61.786 61.300 0.107 0.000 1.442 93 I CB -0.094 37.967 38.000 0.102 0.000 1.219 93 I HN 0.049 nan 8.210 nan 0.000 0.451 94 L N 1.133 122.296 121.223 -0.100 0.000 2.017 94 L HA -0.130 4.210 4.340 0.001 0.000 0.208 94 L C -0.358 176.473 176.870 -0.064 0.000 1.073 94 L CA 1.697 56.369 54.840 -0.279 0.000 0.745 94 L CB -2.073 39.704 42.059 -0.470 0.000 0.894 94 L HN 0.176 nan 8.230 nan 0.000 0.432 95 P HA -0.208 nan 4.420 nan 0.000 0.216 95 P C 1.928 179.248 177.300 0.033 0.000 1.150 95 P CA 1.323 64.438 63.100 0.025 0.000 0.837 95 P CB 0.058 31.766 31.700 0.013 0.000 0.786 96 L N -1.121 120.131 121.223 0.047 0.000 2.012 96 L HA -0.198 4.142 4.340 0.001 0.000 0.210 96 L C 2.266 179.147 176.870 0.019 0.000 1.073 96 L CA 1.742 56.618 54.840 0.061 0.000 0.748 96 L CB -0.745 41.391 42.059 0.127 0.000 0.891 96 L HN -0.108 nan 8.230 nan 0.000 0.431 97 L N -1.231 120.008 121.223 0.028 0.000 2.056 97 L HA -0.191 4.150 4.340 0.001 0.000 0.207 97 L C 2.489 179.346 176.870 -0.021 0.000 1.078 97 L CA 1.640 56.456 54.840 -0.041 0.000 0.749 97 L CB -0.891 41.189 42.059 0.035 0.000 0.901 97 L HN 0.266 nan 8.230 nan 0.000 0.433 98 T N -0.314 114.296 114.554 0.093 0.000 2.674 98 T HA -0.121 4.229 4.350 0.001 0.000 0.265 98 T C 1.285 175.982 174.700 -0.004 0.000 1.039 98 T CA 1.176 63.322 62.100 0.078 0.000 1.150 98 T CB -0.213 68.741 68.868 0.144 0.000 0.864 98 T HN 0.532 nan 8.240 nan 0.000 0.427 102 Q N 0.700 120.456 119.800 -0.073 0.000 2.123 102 Q HA -0.075 4.265 4.340 0.001 0.000 0.199 102 Q C 1.604 177.576 176.000 -0.046 0.000 0.966 102 Q CA 1.766 57.535 55.803 -0.056 0.000 0.845 102 Q CB -0.236 28.475 28.738 -0.044 0.000 0.907 102 Q HN 0.815 nan 8.270 nan 0.000 0.439 103 N N 0.520 119.201 118.700 -0.033 0.000 2.216 103 N HA -0.067 4.674 4.740 0.001 0.000 0.183 103 N C 1.762 177.267 175.510 -0.007 0.000 1.017 103 N CA 0.317 53.365 53.050 -0.002 0.000 0.861 103 N CB 0.048 38.552 38.487 0.029 0.000 0.986 103 N HN 0.102 nan 8.380 nan 0.000 0.428 104 L N 1.544 122.741 121.223 -0.044 0.000 2.042 104 L HA -0.201 4.140 4.340 0.001 0.000 0.210 104 L C 0.978 177.765 176.870 -0.138 0.000 1.076 104 L CA 1.947 56.729 54.840 -0.096 0.000 0.749 104 L CB -0.501 41.492 42.059 -0.110 0.000 0.893 104 L HN 0.202 nan 8.230 nan 0.000 0.432 105 D N -0.320 120.019 120.400 -0.102 0.000 2.144 105 D HA -0.176 4.465 4.640 0.001 0.000 0.199 105 D C 2.300 178.550 176.300 -0.083 0.000 0.984 105 D CA 0.914 54.858 54.000 -0.093 0.000 0.834 105 D CB -0.069 40.685 40.800 -0.076 0.000 0.955 105 D HN 0.331 nan 8.370 nan 0.000 0.465 106 R N 0.094 120.556 120.500 -0.063 0.000 2.081 106 R HA -0.045 4.295 4.340 0.001 0.000 0.235 106 R C 2.527 178.789 176.300 -0.063 0.000 1.131 106 R CA 0.668 56.734 56.100 -0.057 0.000 0.960 106 R CB -0.347 29.935 30.300 -0.029 0.000 0.856 106 R HN 0.266 nan 8.270 nan 0.000 0.436 107 I N 0.937 121.495 120.570 -0.019 0.000 2.179 107 I HA -0.291 3.879 4.170 0.001 0.000 0.242 107 I C 2.204 178.315 176.117 -0.010 0.000 1.088 107 I CA 1.498 62.835 61.300 0.061 0.000 1.357 107 I CB -0.165 37.886 38.000 0.084 0.000 1.051 107 I HN 0.114 nan 8.210 nan 0.000 0.409 108 K N 0.760 121.071 120.400 -0.148 0.000 2.057 108 K HA -0.117 4.203 4.320 0.001 0.000 0.207 108 K C 2.232 178.805 176.600 -0.045 0.000 1.049 108 K CA 1.466 57.699 56.287 -0.090 0.000 0.931 108 K CB -0.269 32.162 32.500 -0.114 0.000 0.714 108 K HN 0.306 nan 8.250 nan 0.000 0.440 109 A N 1.416 124.184 122.820 -0.086 0.000 1.969 109 A HA -0.131 4.190 4.320 0.001 0.000 0.218 109 A C 2.008 179.498 177.584 -0.157 0.000 1.169 109 A CA 1.147 53.127 52.037 -0.096 0.000 0.635 109 A CB -0.239 18.706 19.000 -0.092 0.000 0.810 109 A HN 0.158 nan 8.150 nan 0.000 0.445 110 R N -2.069 118.265 120.500 -0.277 0.000 2.093 110 R HA 0.029 4.369 4.340 0.001 0.000 0.224 110 R C 0.947 176.865 176.300 -0.637 0.000 1.101 110 R CA 1.428 57.183 56.100 -0.574 0.000 0.979 110 R CB -0.181 29.530 30.300 -0.981 0.000 0.877 110 R HN 0.611 nan 8.270 nan 0.000 0.441 111 F N -0.971 118.979 119.950 0.001 0.000 2.746 111 F HA 0.340 4.867 4.527 0.001 0.000 0.313 111 F C 1.252 177.065 175.800 0.022 0.000 1.095 111 F CA 0.367 58.373 58.000 0.010 0.000 1.224 111 F CB 0.452 39.457 39.000 0.009 0.000 1.060 111 F HN 0.155 nan 8.300 nan 0.000 0.584 112 G N 0.982 109.881 108.800 0.164 0.000 2.632 112 G HA2 -0.290 3.671 3.960 0.001 0.000 0.224 112 G HA3 -0.290 3.671 3.960 0.001 0.000 0.224 112 G C 0.982 176.001 174.900 0.199 0.000 1.341 112 G CA 0.060 45.235 45.100 0.126 0.000 0.880 112 G HN 0.453 nan 8.290 nan 0.000 0.566 113 S N -0.841 114.935 115.700 0.126 0.000 2.447 113 S HA 0.178 4.649 4.470 0.001 0.000 0.233 113 S C 2.216 176.809 174.600 -0.012 0.000 1.006 113 S CA 1.724 59.991 58.200 0.112 0.000 0.957 113 S CB -0.123 63.103 63.200 0.044 0.000 0.773 113 S HN 2.140 nan 8.310 nan 0.000 0.507 114 G N 0.861 109.643 108.800 -0.030 0.000 3.210 114 G HA2 0.153 4.114 3.960 0.001 0.000 0.220 114 G HA3 0.153 4.114 3.960 0.001 0.000 0.220 114 G C 0.830 175.587 174.900 -0.238 0.000 1.200 114 G CA 0.100 45.109 45.100 -0.151 0.000 0.834 114 G HN 0.788 nan 8.290 nan 0.000 0.524 115 Y N -0.600 119.604 120.300 -0.161 0.000 2.365 115 Y HA -0.060 4.490 4.550 0.001 0.000 0.287 115 Y C 2.044 177.554 175.900 -0.651 0.000 1.162 115 Y CA 0.442 58.349 58.100 -0.320 0.000 1.260 115 Y CB -0.361 38.002 38.460 -0.161 0.000 0.976 115 Y HN 0.142 nan 8.280 nan 0.000 0.548 116 L N 0.473 121.108 121.223 -0.979 0.000 2.187 116 L HA -0.203 4.138 4.340 0.001 0.000 0.213 116 L C 1.680 178.179 176.870 -0.619 0.000 1.100 116 L CA 1.403 55.756 54.840 -0.812 0.000 0.765 116 L CB -0.536 41.166 42.059 -0.594 0.000 0.904 116 L HN 0.240 nan 8.230 nan 0.000 0.437 117 D N -0.311 119.787 120.400 -0.504 0.000 2.218 117 D HA -0.136 4.504 4.640 0.001 0.000 0.204 117 D C 2.174 178.216 176.300 -0.431 0.000 0.976 117 D CA 0.691 54.462 54.000 -0.381 0.000 0.853 117 D CB -0.041 40.593 40.800 -0.278 0.000 0.939 117 D HN 0.088 nan 8.370 nan 0.000 0.481 118 R N -0.153 119.943 120.500 -0.673 0.000 2.280 118 R HA -0.014 4.326 4.340 0.001 0.000 0.207 118 R C 0.918 176.789 176.300 -0.716 0.000 1.043 118 R CA 0.330 55.989 56.100 -0.735 0.000 1.006 118 R CB -0.304 29.370 30.300 -1.044 0.000 0.885 118 R HN 0.289 nan 8.270 nan 0.000 0.467 119 F N 0.377 120.011 119.950 -0.526 0.000 2.727 119 F HA 0.269 4.796 4.527 0.001 0.000 0.302 119 F C 0.600 176.267 175.800 -0.223 0.000 1.097 119 F CA -0.571 57.174 58.000 -0.424 0.000 1.330 119 F CB -0.156 38.632 39.000 -0.353 0.000 1.084 119 F HN -0.275 nan 8.300 nan 0.000 0.578 120 K N -0.674 119.677 120.400 -0.082 0.000 2.095 120 K HA 0.594 4.915 4.320 0.001 0.000 0.252 120 K C 1.099 177.706 176.600 0.012 0.000 0.977 120 K CA 0.196 56.440 56.287 -0.072 0.000 0.900 120 K CB 1.138 33.551 32.500 -0.145 0.000 1.060 120 K HN 0.097 nan 8.250 nan 0.000 0.449 121 G N 0.221 109.041 108.800 0.034 0.000 2.201 121 G HA2 -0.270 3.690 3.960 0.001 0.000 0.212 121 G HA3 -0.270 3.690 3.960 0.001 0.000 0.212 121 G C 0.078 175.040 174.900 0.103 0.000 0.994 121 G CA 0.205 45.342 45.100 0.060 0.000 0.644 121 G HN 0.675 nan 8.290 nan 0.000 0.508 122 S N 0.648 116.434 115.700 0.144 0.000 2.632 122 S HA 0.703 5.173 4.470 0.001 0.000 0.271 122 S C -0.434 174.251 174.600 0.142 0.000 1.260 122 S CA -0.343 57.948 58.200 0.151 0.000 1.010 122 S CB 2.130 65.438 63.200 0.179 0.000 0.965 122 S HN 0.125 nan 8.310 nan 0.000 0.534 123 P HA 0.025 nan 4.420 nan 0.000 0.234 123 P C -0.525 176.851 177.300 0.128 0.000 1.167 123 P CA 0.285 63.457 63.100 0.119 0.000 0.763 123 P CB -0.250 31.520 31.700 0.117 0.000 0.835 124 N N 0.451 119.239 118.700 0.146 0.000 2.420 124 N HA 0.043 4.783 4.740 0.001 0.000 0.262 124 N C 1.292 176.919 175.510 0.194 0.000 1.144 124 N CA -0.061 53.066 53.050 0.129 0.000 0.952 124 N CB 1.556 40.078 38.487 0.058 0.000 1.081 124 N HN -0.173 nan 8.380 nan 0.000 0.480 125 V N 2.592 122.532 119.914 0.043 0.000 2.535 125 V HA -0.033 4.087 4.120 0.001 0.000 0.246 125 V C 0.006 175.931 176.094 -0.282 0.000 1.045 125 V CA 1.208 63.358 62.300 -0.250 0.000 1.058 125 V CB -0.373 31.138 31.823 -0.520 0.000 0.689 125 V HN 0.521 nan 8.190 nan 0.000 0.461 126 Y N 0.257 120.627 120.300 0.118 0.000 2.387 126 Y HA 0.390 4.941 4.550 0.001 0.000 0.330 126 Y C -1.345 174.380 175.900 -0.292 0.000 1.133 126 Y CA -2.605 55.539 58.100 0.075 0.000 1.152 126 Y CB 0.575 39.052 38.460 0.028 0.000 1.215 126 Y HN -0.075 nan 8.280 nan 0.000 0.466 127 P HA -0.123 nan 4.420 nan 0.000 0.222 127 P C 0.866 177.970 177.300 -0.327 0.000 1.147 127 P CA 1.615 64.375 63.100 -0.568 0.000 0.790 127 P CB 0.019 31.532 31.700 -0.312 0.000 0.780 128 T N -5.011 109.458 114.554 -0.141 0.000 3.107 128 T HA 0.083 4.434 4.350 0.001 0.000 0.249 128 T C 0.531 175.155 174.700 -0.127 0.000 1.096 128 T CA -0.360 61.669 62.100 -0.120 0.000 1.012 128 T CB -0.637 68.193 68.868 -0.063 0.000 0.977 128 T HN -0.096 nan 8.240 nan 0.000 0.527 129 D N 1.858 122.195 120.400 -0.107 0.000 2.472 129 D HA 0.245 4.886 4.640 0.001 0.000 0.237 129 D C -0.437 175.756 176.300 -0.178 0.000 1.141 129 D CA 0.207 54.156 54.000 -0.085 0.000 0.875 129 D CB 1.156 41.951 40.800 -0.008 0.000 1.192 129 D HN 0.095 nan 8.370 nan 0.000 0.450 130 V N 1.822 121.602 119.914 -0.224 0.000 2.443 130 V HA 0.735 4.855 4.120 0.001 0.000 0.293 130 V C 0.806 176.673 176.094 -0.378 0.000 1.021 130 V CA -0.447 61.596 62.300 -0.429 0.000 0.848 130 V CB 1.577 32.970 31.823 -0.717 0.000 0.998 130 V HN 0.667 nan 8.190 nan 0.000 0.424 131 G N 3.069 111.685 108.800 -0.306 0.000 3.085 131 G HA2 0.725 4.685 3.960 0.001 0.000 0.264 131 G HA3 0.725 4.685 3.960 0.001 0.000 0.264 131 G C -1.581 173.200 174.900 -0.198 0.000 1.206 131 G CA -0.613 44.394 45.100 -0.155 0.000 0.809 131 G HN 0.333 nan 8.290 nan 0.000 0.592 132 F N 0.840 120.910 119.950 0.200 0.000 2.443 132 F HA 0.604 5.131 4.527 0.001 0.000 0.335 132 F C 1.093 176.959 175.800 0.111 0.000 1.104 132 F CA -0.486 57.626 58.000 0.187 0.000 1.013 132 F CB 2.152 41.251 39.000 0.164 0.000 1.136 132 F HN 0.311 nan 8.300 nan 0.000 0.470 133 S N 1.133 117.002 115.700 0.282 0.000 2.560 133 S HA 0.113 4.583 4.470 0.001 0.000 0.276 133 S C 0.046 174.747 174.600 0.169 0.000 1.350 133 S CA 0.096 58.404 58.200 0.181 0.000 1.024 133 S CB 0.335 63.626 63.200 0.152 0.000 0.864 133 S HN 0.657 nan 8.310 nan 0.000 0.536 134 T N 2.465 117.088 114.554 0.115 0.000 2.885 134 T HA 0.416 4.767 4.350 0.001 0.000 0.285 134 T C -0.390 174.345 174.700 0.059 0.000 1.019 134 T CA -0.805 61.346 62.100 0.085 0.000 1.010 134 T CB 1.156 70.074 68.868 0.084 0.000 1.022 134 T HN 0.780 nan 8.240 nan 0.000 0.466 135 D N 1.331 121.754 120.400 0.037 0.000 2.356 135 D HA 0.341 4.981 4.640 0.001 0.000 0.258 135 D C 1.268 177.588 176.300 0.033 0.000 1.279 135 D CA -0.432 53.584 54.000 0.028 0.000 1.016 135 D CB 0.100 40.907 40.800 0.012 0.000 1.107 135 D HN 0.456 nan 8.370 nan 0.000 0.544 136 A N -1.049 121.787 122.820 0.027 0.000 2.206 136 A HA 0.056 4.376 4.320 0.001 0.000 0.211 136 A C 1.520 179.120 177.584 0.025 0.000 1.158 136 A CA 0.472 52.526 52.037 0.028 0.000 0.761 136 A CB -0.477 18.537 19.000 0.024 0.000 0.801 136 A HN 0.359 nan 8.150 nan 0.000 0.473 137 S N -1.661 114.052 115.700 0.021 0.000 2.593 137 S HA 0.415 4.885 4.470 0.001 0.000 0.236 137 S C 1.271 175.883 174.600 0.020 0.000 0.991 137 S CA 0.478 58.689 58.200 0.018 0.000 0.963 137 S CB 0.439 63.645 63.200 0.011 0.000 0.865 137 S HN 1.450 nan 8.310 nan 0.000 0.488 138 G N 1.203 110.020 108.800 0.028 0.000 2.176 138 G HA2 -0.182 3.779 3.960 0.001 0.000 0.253 138 G HA3 -0.182 3.779 3.960 0.001 0.000 0.253 138 G C 0.345 175.264 174.900 0.031 0.000 0.979 138 G CA -0.188 44.932 45.100 0.034 0.000 0.641 138 G HN 0.816 nan 8.290 nan 0.000 0.530 139 G N -0.831 107.981 108.800 0.019 0.000 2.531 139 G HA2 0.689 4.650 3.960 0.001 0.000 0.313 139 G HA3 0.689 4.650 3.960 0.001 0.000 0.313 139 G C -0.257 174.641 174.900 -0.003 0.000 1.238 139 G CA -0.925 44.178 45.100 0.004 0.000 0.994 139 G HN 0.574 nan 8.290 nan 0.000 0.493 140 I N 0.744 121.290 120.570 -0.040 0.000 2.412 140 I HA 0.421 4.591 4.170 0.001 0.000 0.296 140 I C 0.475 176.532 176.117 -0.100 0.000 0.987 140 I CA -0.382 60.869 61.300 -0.082 0.000 1.180 140 I CB 2.039 39.924 38.000 -0.192 0.000 1.340 140 I HN 0.621 nan 8.210 nan 0.000 0.455 141 S N 3.499 119.146 115.700 -0.089 0.000 2.811 141 S HA 0.318 4.788 4.470 0.001 0.000 0.311 141 S C 0.331 174.865 174.600 -0.111 0.000 1.152 141 S CA -0.693 57.453 58.200 -0.089 0.000 0.864 141 S CB 1.728 64.897 63.200 -0.051 0.000 1.226 141 S HN 0.657 nan 8.310 nan 0.000 0.541 142 Q N -0.005 119.736 119.800 -0.098 0.000 2.364 142 Q HA -0.082 4.258 4.340 0.001 0.000 0.209 142 Q C 1.316 177.261 176.000 -0.093 0.000 0.977 142 Q CA 1.414 57.153 55.803 -0.108 0.000 0.885 142 Q CB -0.214 28.474 28.738 -0.083 0.000 0.941 142 Q HN 0.786 nan 8.270 nan 0.000 0.464 143 E N -0.347 119.816 120.200 -0.061 0.000 2.274 143 E HA -0.022 4.328 4.350 0.001 0.000 0.194 143 E C 0.227 176.816 176.600 -0.019 0.000 0.996 143 E CA 0.150 56.530 56.400 -0.033 0.000 0.840 143 E CB 0.257 29.947 29.700 -0.016 0.000 0.772 143 E HN 0.040 nan 8.360 nan 0.000 0.491 144 S N -0.055 115.632 115.700 -0.021 0.000 2.579 144 S HA 0.398 4.868 4.470 0.001 0.000 0.275 144 S C 0.414 175.044 174.600 0.049 0.000 1.345 144 S CA -0.086 58.139 58.200 0.043 0.000 1.031 144 S CB 1.300 64.543 63.200 0.071 0.000 0.892 144 S HN 0.354 nan 8.310 nan 0.000 0.529 145 G N 0.598 109.494 108.800 0.159 0.000 3.259 145 G HA2 0.581 4.541 3.960 0.001 0.000 0.178 145 G HA3 0.581 4.541 3.960 0.001 0.000 0.178 145 G C -1.185 173.956 174.900 0.402 0.000 1.129 145 G CA -0.832 44.438 45.100 0.283 0.000 0.816 145 G HN 0.572 nan 8.290 nan 0.000 0.634 146 L N 0.595 121.996 121.223 0.297 0.000 2.312 146 L HA 0.587 4.928 4.340 0.001 0.000 0.281 146 L C -0.829 176.027 176.870 -0.024 0.000 1.070 146 L CA -0.588 54.291 54.840 0.064 0.000 0.805 146 L CB 1.553 43.533 42.059 -0.131 0.000 1.174 146 L HN 0.261 nan 8.230 nan 0.000 0.434 147 L N 5.571 126.752 121.223 -0.070 0.000 2.372 147 L HA 0.626 4.966 4.340 0.001 0.000 0.273 147 L C -0.544 176.237 176.870 -0.149 0.000 0.989 147 L CA -0.444 54.349 54.840 -0.079 0.000 0.841 147 L CB 1.726 43.794 42.059 0.015 0.000 1.225 147 L HN 0.359 nan 8.230 nan 0.000 0.414 148 V N 2.538 122.339 119.914 -0.190 0.000 2.769 148 V HA 0.923 5.044 4.120 0.001 0.000 0.312 148 V C 0.438 176.416 176.094 -0.194 0.000 1.061 148 V CA 0.284 62.453 62.300 -0.218 0.000 0.931 148 V CB 1.228 32.899 31.823 -0.254 0.000 1.010 148 V HN 1.202 nan 8.190 nan 0.000 0.433 149 S N 2.500 118.064 115.700 -0.228 0.000 3.245 149 S HA -0.265 4.205 4.470 0.001 0.000 0.631 149 S C -0.134 174.316 174.600 -0.250 0.000 2.821 149 S CA 1.300 59.297 58.200 -0.339 0.000 3.266 149 S CB -1.316 61.722 63.200 -0.270 0.000 0.314 149 S HN 1.516 nan 8.310 nan 0.000 1.621 150 Y N 2.321 122.631 120.300 0.017 0.000 2.930 150 Y HA 0.449 4.999 4.550 0.001 0.000 0.386 150 Y C 1.621 177.659 175.900 0.230 0.000 1.185 150 Y CA 0.481 58.630 58.100 0.080 0.000 1.922 150 Y CB -0.230 38.241 38.460 0.017 0.000 2.006 150 Y HN 1.271 nan 8.280 nan 0.000 0.431 151 G N -0.841 108.124 108.800 0.274 0.000 2.148 151 G HA2 -0.223 3.737 3.960 0.001 0.000 0.203 151 G HA3 -0.223 3.737 3.960 0.001 0.000 0.203 151 G C -0.361 174.530 174.900 -0.015 0.000 0.993 151 G CA -0.288 44.989 45.100 0.294 0.000 0.661 151 G HN 0.207 nan 8.290 nan 0.000 0.518 152 V N 2.160 121.906 119.914 -0.280 0.000 2.364 152 V HA 0.221 4.342 4.120 0.001 0.000 0.252 152 V C 0.717 176.462 176.094 -0.582 0.000 1.075 152 V CA -0.426 61.341 62.300 -0.890 0.000 1.033 152 V CB 0.801 32.265 31.823 -0.597 0.000 1.116 152 V HN 0.414 nan 8.190 nan 0.000 0.488 153 N N 5.038 123.415 118.700 -0.537 0.000 2.482 153 N HA 0.217 4.957 4.740 0.001 0.000 0.242 153 N C 0.874 176.329 175.510 -0.093 0.000 1.100 153 N CA -0.080 52.880 53.050 -0.150 0.000 0.946 153 N CB 1.072 39.578 38.487 0.031 0.000 1.227 153 N HN 0.604 nan 8.380 nan 0.000 0.508 154 L N 2.138 123.288 121.223 -0.122 0.000 2.141 154 L HA -0.090 4.250 4.340 0.001 0.000 0.209 154 L C 2.354 179.204 176.870 -0.033 0.000 1.094 154 L CA 0.619 55.398 54.840 -0.102 0.000 0.763 154 L CB -0.192 41.767 42.059 -0.168 0.000 0.908 154 L HN 0.411 nan 8.230 nan 0.000 0.437 155 R N 0.987 121.497 120.500 0.016 0.000 2.081 155 R HA -0.154 4.187 4.340 0.001 0.000 0.235 155 R C 2.109 178.436 176.300 0.046 0.000 1.131 155 R CA 2.252 58.382 56.100 0.050 0.000 0.960 155 R CB -0.795 29.555 30.300 0.085 0.000 0.856 155 R HN 0.405 nan 8.270 nan 0.000 0.436 156 T N -2.011 112.580 114.554 0.061 0.000 3.086 156 T HA 0.193 4.544 4.350 0.001 0.000 0.250 156 T C 0.395 175.148 174.700 0.088 0.000 1.074 156 T CA -0.393 61.749 62.100 0.071 0.000 0.988 156 T CB -0.139 68.778 68.868 0.082 0.000 0.988 156 T HN 0.090 nan 8.240 nan 0.000 0.530 157 L N 4.628 125.916 121.223 0.107 0.000 2.462 157 L HA 0.374 4.714 4.340 0.001 0.000 0.272 157 L C 0.523 177.450 176.870 0.095 0.000 1.166 157 L CA 0.065 54.992 54.840 0.146 0.000 0.880 157 L CB 0.415 42.590 42.059 0.192 0.000 1.142 157 L HN 0.424 nan 8.230 nan 0.000 0.473 158 T N 2.833 117.445 114.554 0.097 0.000 2.904 158 T HA 0.403 4.754 4.350 0.001 0.000 0.290 158 T C -1.802 172.979 174.700 0.134 0.000 1.018 158 T CA -1.466 60.686 62.100 0.086 0.000 1.075 158 T CB 0.963 69.870 68.868 0.065 0.000 0.986 158 T HN 0.571 nan 8.240 nan 0.000 0.523 159 P HA 0.032 nan 4.420 nan 0.000 0.219 159 P C 1.754 179.166 177.300 0.187 0.000 1.146 159 P CA 1.015 64.228 63.100 0.187 0.000 0.808 159 P CB -0.331 31.446 31.700 0.127 0.000 0.779 160 G N -0.285 108.584 108.800 0.115 0.000 2.433 160 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 160 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 160 G C 1.698 176.644 174.900 0.077 0.000 1.186 160 G CA 1.775 46.922 45.100 0.078 0.000 0.779 160 G HN 0.370 nan 8.290 nan 0.000 0.543 161 T N -2.173 112.435 114.554 0.090 0.000 2.904 161 T HA -0.149 4.202 4.350 0.001 0.000 0.267 161 T C 1.994 176.772 174.700 0.129 0.000 1.059 161 T CA 1.409 63.549 62.100 0.068 0.000 1.137 161 T CB -0.415 68.462 68.868 0.015 0.000 0.879 161 T HN 0.503 nan 8.240 nan 0.000 0.467 162 W N 1.339 122.647 121.300 0.014 0.000 2.335 162 W HA -0.243 4.418 4.660 0.001 0.000 0.311 162 W C 2.179 178.710 176.519 0.019 0.000 1.213 162 W CA 1.732 59.094 57.345 0.029 0.000 1.274 162 W CB -0.413 29.068 29.460 0.035 0.000 1.148 162 W HN 0.369 nan 8.180 nan 0.000 0.498 163 Q N 1.129 120.902 119.800 -0.045 0.000 2.124 163 Q HA -0.007 4.334 4.340 0.001 0.000 0.202 163 Q C 1.394 177.291 176.000 -0.171 0.000 0.977 163 Q CA 1.665 57.365 55.803 -0.172 0.000 0.850 163 Q CB -0.659 28.061 28.738 -0.029 0.000 0.901 163 Q HN 0.193 nan 8.270 nan 0.000 0.429 167 L N 4.444 125.603 121.223 -0.107 0.000 2.513 167 L HA 0.668 5.009 4.340 0.001 0.000 0.261 167 L C -2.651 174.181 176.870 -0.062 0.000 0.945 167 L CA -1.702 53.089 54.840 -0.083 0.000 0.848 167 L CB 1.982 43.953 42.059 -0.146 0.000 1.334 167 L HN 0.243 nan 8.230 nan 0.000 0.407 168 P HA 0.114 nan 4.420 nan 0.000 0.266 168 P C -0.023 177.275 177.300 -0.003 0.000 1.193 168 P CA 0.068 63.169 63.100 0.001 0.000 0.770 168 P CB 0.618 32.338 31.700 0.033 0.000 0.836 169 E N 0.944 121.143 120.200 -0.001 0.000 2.118 169 E HA -0.203 4.147 4.350 0.001 0.000 0.195 169 E C 1.179 177.796 176.600 0.028 0.000 0.992 169 E CA 1.550 57.953 56.400 0.004 0.000 0.804 169 E CB -0.368 29.333 29.700 0.002 0.000 0.741 169 E HN 0.485 nan 8.360 nan 0.000 0.458 170 D N -0.013 120.406 120.400 0.033 0.000 2.183 170 D HA -0.044 4.597 4.640 0.001 0.000 0.203 170 D C 1.912 178.247 176.300 0.059 0.000 0.969 170 D CA 0.665 54.690 54.000 0.041 0.000 0.842 170 D CB -0.013 40.807 40.800 0.034 0.000 0.957 170 D HN 0.240 nan 8.370 nan 0.000 0.484 171 I N 0.953 121.562 120.570 0.067 0.000 2.353 171 I HA -0.185 3.985 4.170 0.001 0.000 0.248 171 I C 2.212 178.431 176.117 0.169 0.000 1.119 171 I CA 0.800 62.156 61.300 0.094 0.000 1.417 171 I CB -0.175 37.877 38.000 0.086 0.000 1.078 171 I HN -0.087 nan 8.210 nan 0.000 0.421 172 K N 1.391 121.885 120.400 0.157 0.000 2.063 172 K HA -0.149 4.171 4.320 0.001 0.000 0.208 172 K C 2.286 179.093 176.600 0.346 0.000 1.048 172 K CA 1.669 58.139 56.287 0.306 0.000 0.928 172 K CB -0.293 32.246 32.500 0.064 0.000 0.713 172 K HN 0.309 nan 8.250 nan 0.000 0.442 173 A N 1.479 124.404 122.820 0.176 0.000 1.930 173 A HA -0.126 4.195 4.320 0.001 0.000 0.217 173 A C 2.125 179.759 177.584 0.083 0.000 1.175 173 A CA 0.997 53.107 52.037 0.122 0.000 0.627 173 A CB -0.391 18.652 19.000 0.072 0.000 0.815 173 A HN 0.231 nan 8.150 nan 0.000 0.443 174 L N -0.562 120.705 121.223 0.073 0.000 2.072 174 L HA -0.029 4.311 4.340 0.001 0.000 0.205 174 L C 2.164 179.029 176.870 -0.009 0.000 1.079 174 L CA 1.847 56.701 54.840 0.022 0.000 0.752 174 L CB -0.147 41.922 42.059 0.016 0.000 0.906 174 L HN 0.124 nan 8.230 nan 0.000 0.436 175 V N -0.685 119.251 119.914 0.036 0.000 2.949 175 V HA 0.120 4.240 4.120 0.001 0.000 0.245 175 V C 2.520 178.450 176.094 -0.274 0.000 1.086 175 V CA 0.959 63.216 62.300 -0.072 0.000 1.097 175 V CB -0.738 31.111 31.823 0.042 0.000 0.762 175 V HN 0.535 nan 8.190 nan 0.000 0.470 176 G N 1.568 110.263 108.800 -0.176 0.000 2.513 176 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 176 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 176 G C -0.141 174.563 174.900 -0.327 0.000 1.160 176 G CA 1.312 46.180 45.100 -0.387 0.000 0.767 176 G HN 0.482 nan 8.290 nan 0.000 0.571 177 P HA -0.067 nan 4.420 nan 0.000 0.219 177 P C 1.739 178.947 177.300 -0.153 0.000 1.144 177 P CA 1.732 64.757 63.100 -0.124 0.000 0.806 177 P CB -0.342 31.309 31.700 -0.082 0.000 0.771 178 G N -1.643 107.024 108.800 -0.221 0.000 2.986 178 G HA2 0.047 4.007 3.960 0.001 0.000 0.213 178 G HA3 0.047 4.007 3.960 0.001 0.000 0.213 178 G C 0.220 175.006 174.900 -0.190 0.000 1.156 178 G CA -0.080 44.907 45.100 -0.190 0.000 0.763 178 G HN 0.111 nan 8.290 nan 0.000 0.547 179 V N 1.539 121.257 119.914 -0.328 0.000 2.509 179 V HA 0.376 4.497 4.120 0.001 0.000 0.297 179 V C 1.695 177.702 176.094 -0.144 0.000 1.014 179 V CA 1.365 63.474 62.300 -0.318 0.000 1.127 179 V CB 0.101 31.575 31.823 -0.581 0.000 0.925 179 V HN 0.719 nan 8.190 nan 0.000 0.480 180 G N 4.082 112.843 108.800 -0.065 0.000 2.168 180 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 180 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 180 G C -0.145 174.771 174.900 0.028 0.000 0.977 180 G CA 0.287 45.383 45.100 -0.008 0.000 0.659 180 G HN 0.714 nan 8.290 nan 0.000 0.533 181 L N 1.235 122.493 121.223 0.058 0.000 2.281 181 L HA 0.653 4.993 4.340 0.001 0.000 0.285 181 L C 0.953 177.937 176.870 0.190 0.000 1.074 181 L CA -0.612 54.310 54.840 0.136 0.000 0.817 181 L CB 0.547 42.710 42.059 0.174 0.000 1.168 181 L HN 0.262 nan 8.230 nan 0.000 0.434 182 R N 3.002 123.553 120.500 0.085 0.000 2.615 182 R HA 0.191 4.531 4.340 0.001 0.000 0.270 182 R C 1.114 177.223 176.300 -0.318 0.000 1.081 182 R CA -0.463 55.604 56.100 -0.054 0.000 1.154 182 R CB 0.613 30.880 30.300 -0.055 0.000 1.063 182 R HN 0.710 nan 8.270 nan 0.000 0.519 183 L N -0.088 120.743 121.223 -0.652 0.000 2.465 183 L HA 0.017 4.358 4.340 0.001 0.000 0.224 183 L C 0.834 177.338 176.870 -0.610 0.000 1.145 183 L CA 1.251 55.282 54.840 -1.348 0.000 0.834 183 L CB -0.471 41.082 42.059 -0.843 0.000 0.944 183 L HN 0.589 nan 8.230 nan 0.000 0.451 184 D N -0.111 120.121 120.400 -0.281 0.000 2.363 184 D HA 0.249 4.890 4.640 0.001 0.000 0.214 184 D C 0.896 177.182 176.300 -0.024 0.000 1.093 184 D CA 0.234 54.165 54.000 -0.115 0.000 0.837 184 D CB -0.199 40.547 40.800 -0.089 0.000 0.948 184 D HN 0.403 nan 8.370 nan 0.000 0.507 185 A N 1.618 124.449 122.820 0.018 0.000 2.483 185 A HA 0.315 4.636 4.320 0.001 0.000 0.238 185 A C -1.159 176.490 177.584 0.108 0.000 1.070 185 A CA -0.812 51.273 52.037 0.080 0.000 0.770 185 A CB 0.322 19.398 19.000 0.127 0.000 1.008 185 A HN -0.030 nan 8.150 nan 0.000 0.497 186 P HA -0.135 nan 4.420 nan 0.000 0.216 186 P C 0.640 177.991 177.300 0.084 0.000 1.150 186 P CA 1.442 64.582 63.100 0.065 0.000 0.843 186 P CB 0.142 31.867 31.700 0.043 0.000 0.787 187 N N -2.371 116.386 118.700 0.096 0.000 2.280 187 N HA 0.058 4.798 4.740 0.001 0.000 0.192 187 N C 1.132 176.709 175.510 0.111 0.000 1.109 187 N CA -0.099 53.000 53.050 0.080 0.000 0.855 187 N CB -0.546 37.967 38.487 0.044 0.000 0.974 187 N HN 0.132 nan 8.380 nan 0.000 0.482 188 F N 1.821 121.792 119.950 0.034 0.000 2.095 188 F HA -0.222 4.305 4.527 0.001 0.000 0.298 188 F C 2.535 178.385 175.800 0.083 0.000 1.104 188 F CA 1.303 59.340 58.000 0.063 0.000 1.232 188 F CB -0.230 38.817 39.000 0.078 0.000 0.987 188 F HN -0.023 nan 8.300 nan 0.000 0.475 189 S N -0.101 115.713 115.700 0.190 0.000 2.370 189 S HA -0.223 4.247 4.470 0.001 0.000 0.226 189 S C 1.824 176.419 174.600 -0.008 0.000 1.033 189 S CA 1.840 60.081 58.200 0.068 0.000 1.011 189 S CB -0.589 62.660 63.200 0.080 0.000 0.852 189 S HN 0.478 nan 8.310 nan 0.000 0.457 190 D N 0.629 121.027 120.400 -0.003 0.000 2.084 190 D HA -0.070 4.571 4.640 0.001 0.000 0.194 190 D C 2.168 178.437 176.300 -0.052 0.000 0.990 190 D CA 1.305 55.295 54.000 -0.017 0.000 0.826 190 D CB -0.797 39.999 40.800 -0.007 0.000 0.971 190 D HN 0.293 nan 8.370 nan 0.000 0.453 191 V N 1.223 121.079 119.914 -0.098 0.000 2.255 191 V HA -0.261 3.859 4.120 0.001 0.000 0.247 191 V C 2.253 178.218 176.094 -0.216 0.000 1.051 191 V CA 1.534 63.738 62.300 -0.159 0.000 1.018 191 V CB -0.678 31.030 31.823 -0.192 0.000 0.641 191 V HN 0.077 nan 8.190 nan 0.000 0.445 192 F N 1.809 121.444 119.950 -0.526 0.000 2.087 192 F HA -0.245 4.282 4.527 0.001 0.000 0.299 192 F C 2.331 177.953 175.800 -0.296 0.000 1.100 192 F CA 2.219 59.896 58.000 -0.539 0.000 1.226 192 F CB -0.464 38.124 39.000 -0.686 0.000 0.983 192 F HN 0.194 nan 8.300 nan 0.000 0.479 193 N N -0.695 118.099 118.700 0.157 0.000 2.354 193 N HA -0.084 4.656 4.740 0.001 0.000 0.179 193 N C 1.753 177.257 175.510 -0.010 0.000 1.021 193 N CA 1.497 54.613 53.050 0.109 0.000 0.887 193 N CB -0.333 38.209 38.487 0.092 0.000 0.974 193 N HN 0.326 nan 8.380 nan 0.000 0.437 194 T N 1.858 116.384 114.554 -0.047 0.000 2.737 194 T HA 0.050 4.400 4.350 0.001 0.000 0.265 194 T C 2.126 176.772 174.700 -0.090 0.000 1.038 194 T CA 0.619 62.683 62.100 -0.060 0.000 1.144 194 T CB -0.005 68.829 68.868 -0.057 0.000 0.866 194 T HN 0.157 nan 8.240 nan 0.000 0.434 195 I N 0.992 121.474 120.570 -0.146 0.000 2.252 195 I HA -0.162 4.009 4.170 0.001 0.000 0.245 195 I C 2.543 178.550 176.117 -0.183 0.000 1.102 195 I CA 1.238 62.432 61.300 -0.177 0.000 1.385 195 I CB -0.341 37.507 38.000 -0.254 0.000 1.064 195 I HN 0.196 nan 8.210 nan 0.000 0.414 196 K N 1.305 121.575 120.400 -0.216 0.000 2.032 196 K HA -0.177 4.143 4.320 0.001 0.000 0.209 196 K C 2.040 178.583 176.600 -0.095 0.000 1.048 196 K CA 2.172 58.355 56.287 -0.174 0.000 0.927 196 K CB -0.083 32.337 32.500 -0.132 0.000 0.712 196 K HN 0.151 nan 8.250 nan 0.000 0.441 197 S N -0.596 115.064 115.700 -0.065 0.000 2.461 197 S HA 0.045 4.515 4.470 0.001 0.000 0.228 197 S C 1.795 176.367 174.600 -0.047 0.000 1.005 197 S CA 0.657 58.829 58.200 -0.047 0.000 0.942 197 S CB 0.344 63.526 63.200 -0.031 0.000 0.776 197 S HN 0.614 nan 8.310 nan 0.000 0.514 198 G N 0.989 109.756 108.800 -0.055 0.000 2.539 198 G HA2 0.226 4.187 3.960 0.001 0.000 0.215 198 G HA3 0.226 4.187 3.960 0.001 0.000 0.215 198 G C 0.448 175.325 174.900 -0.039 0.000 1.141 198 G CA -0.169 44.906 45.100 -0.041 0.000 0.806 198 G HN 0.312 nan 8.290 nan 0.000 0.533 199 L N 0.601 121.789 121.223 -0.058 0.000 2.452 199 L HA 0.434 4.774 4.340 0.001 0.000 0.267 199 L C 0.541 177.389 176.870 -0.037 0.000 1.188 199 L CA -0.118 54.691 54.840 -0.052 0.000 0.821 199 L CB 0.912 42.920 42.059 -0.085 0.000 1.102 199 L HN 0.118 nan 8.230 nan 0.000 0.470 200 R N 0.260 120.749 120.500 -0.019 0.000 2.867 200 R HA 0.146 4.486 4.340 0.001 0.000 0.268 200 R C 0.201 176.515 176.300 0.023 0.000 1.014 200 R CA -0.770 55.331 56.100 0.001 0.000 0.946 200 R CB 1.402 31.707 30.300 0.008 0.000 1.208 200 R HN 0.427 nan 8.270 nan 0.000 0.477 201 Y N 1.257 121.500 120.300 -0.095 0.000 2.062 201 Y HA -0.359 4.191 4.550 0.001 0.000 0.276 201 Y C 2.254 178.086 175.900 -0.113 0.000 1.189 201 Y CA 2.916 60.962 58.100 -0.090 0.000 1.130 201 Y CB -0.137 38.245 38.460 -0.130 0.000 0.959 201 Y HN 0.770 nan 8.280 nan 0.000 0.499 202 T N -3.843 110.701 114.554 -0.017 0.000 2.896 202 T HA -0.134 4.216 4.350 0.001 0.000 0.263 202 T C 1.784 176.571 174.700 0.145 0.000 1.050 202 T CA 1.597 63.612 62.100 -0.142 0.000 1.140 202 T CB -1.188 67.355 68.868 -0.542 0.000 0.877 202 T HN 0.538 nan 8.240 nan 0.000 0.457 203 T N 0.294 114.892 114.554 0.075 0.000 2.942 203 T HA 0.333 4.684 4.350 0.001 0.000 0.265 203 T C 2.332 177.062 174.700 0.050 0.000 1.062 203 T CA 0.691 62.845 62.100 0.090 0.000 1.139 203 T CB -0.676 68.230 68.868 0.064 0.000 0.883 203 T HN 0.469 nan 8.240 nan 0.000 0.468 204 A N 1.284 124.099 122.820 -0.008 0.000 1.933 204 A HA 0.087 4.407 4.320 0.001 0.000 0.218 204 A C 2.573 180.131 177.584 -0.044 0.000 1.175 204 A CA 1.430 53.432 52.037 -0.058 0.000 0.628 204 A CB -1.067 17.856 19.000 -0.128 0.000 0.814 204 A HN 0.397 nan 8.150 nan 0.000 0.444 205 V N -0.186 119.719 119.914 -0.015 0.000 2.307 205 V HA -0.228 3.892 4.120 0.001 0.000 0.245 205 V C 2.743 178.888 176.094 0.085 0.000 1.045 205 V CA 2.442 64.767 62.300 0.042 0.000 1.024 205 V CB -1.334 30.591 31.823 0.169 0.000 0.651 205 V HN 0.616 nan 8.190 nan 0.000 0.449 206 T N 0.833 115.471 114.554 0.139 0.000 2.624 206 T HA -0.284 4.067 4.350 0.001 0.000 0.268 206 T C 1.902 176.653 174.700 0.085 0.000 1.041 206 T CA 2.222 64.384 62.100 0.104 0.000 1.159 206 T CB -0.479 68.463 68.868 0.122 0.000 0.863 206 T HN 0.328 nan 8.240 nan 0.000 0.434 207 L N 0.992 122.263 121.223 0.081 0.000 2.012 207 L HA -0.011 4.329 4.340 0.001 0.000 0.210 207 L C 2.270 179.213 176.870 0.122 0.000 1.073 207 L CA 1.553 56.451 54.840 0.097 0.000 0.748 207 L CB -0.959 41.139 42.059 0.066 0.000 0.891 207 L HN 0.219 nan 8.230 nan 0.000 0.431 208 L N -0.832 120.440 121.223 0.082 0.000 2.043 208 L HA -0.233 4.107 4.340 0.001 0.000 0.212 208 L C 2.278 179.313 176.870 0.274 0.000 1.075 208 L CA 1.997 56.921 54.840 0.140 0.000 0.752 208 L CB -0.515 41.525 42.059 -0.032 0.000 0.891 208 L HN 0.339 nan 8.230 nan 0.000 0.432 209 L N -1.124 120.200 121.223 0.168 0.000 2.156 209 L HA -0.071 4.269 4.340 0.001 0.000 0.208 209 L C 2.651 179.653 176.870 0.219 0.000 1.095 209 L CA 0.827 55.794 54.840 0.212 0.000 0.770 209 L CB -0.883 41.240 42.059 0.106 0.000 0.914 209 L HN 0.361 nan 8.230 nan 0.000 0.439 210 A N -0.336 122.584 122.820 0.168 0.000 1.877 210 A HA -0.284 4.036 4.320 0.001 0.000 0.216 210 A C 2.198 179.884 177.584 0.171 0.000 1.186 210 A CA 1.571 53.685 52.037 0.129 0.000 0.620 210 A CB -0.859 18.190 19.000 0.082 0.000 0.822 210 A HN 0.445 nan 8.150 nan 0.000 0.443 211 Y N -0.783 119.565 120.300 0.080 0.000 2.114 211 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 211 Y C 1.967 177.847 175.900 -0.033 0.000 1.143 211 Y CA 2.088 60.189 58.100 0.002 0.000 1.135 211 Y CB -0.468 37.948 38.460 -0.074 0.000 0.980 211 Y HN 0.257 nan 8.280 nan 0.000 0.499 212 F N -0.019 120.132 119.950 0.335 0.000 2.293 212 F HA -0.110 4.417 4.527 0.001 0.000 0.300 212 F C 2.506 178.432 175.800 0.209 0.000 1.086 212 F CA 1.091 59.266 58.000 0.291 0.000 1.375 212 F CB -0.896 38.435 39.000 0.550 0.000 1.045 212 F HN 0.184 nan 8.300 nan 0.000 0.516 213 A N -0.334 122.655 122.820 0.281 0.000 1.930 213 A HA 0.002 4.323 4.320 0.001 0.000 0.217 213 A C 2.332 179.950 177.584 0.057 0.000 1.175 213 A CA 1.721 53.849 52.037 0.153 0.000 0.627 213 A CB -1.007 18.051 19.000 0.095 0.000 0.815 213 A HN 0.288 nan 8.150 nan 0.000 0.443 214 A N -0.291 122.528 122.820 -0.001 0.000 1.997 214 A HA 0.386 4.707 4.320 0.001 0.000 0.212 214 A C 1.220 178.741 177.584 -0.105 0.000 1.178 214 A CA 0.495 52.499 52.037 -0.054 0.000 0.698 214 A CB -0.622 18.345 19.000 -0.056 0.000 0.842 214 A HN 0.692 nan 8.150 nan 0.000 0.458 215 I N 0.000 120.439 120.570 -0.218 0.000 2.984 215 I HA 0.000 4.170 4.170 0.001 0.000 0.288 215 I CA 0.000 61.155 61.300 -0.242 0.000 1.566 215 I CB 0.000 37.689 38.000 -0.519 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494