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 1nlb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.032 176.000 0.053 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 I N 1.804 122.402 120.570 0.046 0.000 2.359 2 I HA 0.387 4.556 4.170 -0.002 0.000 0.294 2 I C -0.078 176.080 176.117 0.069 0.000 0.987 2 I CA -0.113 61.237 61.300 0.085 0.000 1.225 2 I CB 1.553 39.549 38.000 -0.006 0.000 1.366 2 I HN 0.412 nan 8.210 nan 0.000 0.466 3 Q N 6.034 125.901 119.800 0.110 0.000 2.377 3 Q HA 0.543 4.882 4.340 -0.002 0.000 0.279 3 Q C -2.233 173.826 176.000 0.099 0.000 1.049 3 Q CA -0.819 55.033 55.803 0.081 0.000 0.825 3 Q CB 2.362 31.132 28.738 0.054 0.000 1.401 3 Q HN 0.460 nan 8.270 nan 0.000 0.404 4 L N 2.996 124.265 121.223 0.077 0.000 2.343 4 L HA 0.528 4.867 4.340 -0.002 0.000 0.278 4 L C -1.125 175.774 176.870 0.048 0.000 0.996 4 L CA -0.549 54.328 54.840 0.062 0.000 0.831 4 L CB 1.967 44.052 42.059 0.044 0.000 1.232 4 L HN 0.559 nan 8.230 nan 0.000 0.413 5 V N 4.202 124.132 119.914 0.027 0.000 2.357 5 V HA 0.469 4.588 4.120 -0.002 0.000 0.284 5 V C 0.004 176.113 176.094 0.025 0.000 1.018 5 V CA -0.737 61.579 62.300 0.026 0.000 0.841 5 V CB 1.412 33.242 31.823 0.012 0.000 0.991 5 V HN 0.698 nan 8.190 nan 0.000 0.437 6 Q N 2.137 121.966 119.800 0.048 0.000 2.214 6 Q HA 0.516 4.855 4.340 -0.002 0.000 0.251 6 Q C 0.303 176.339 176.000 0.060 0.000 0.936 6 Q CA -0.542 55.302 55.803 0.068 0.000 0.894 6 Q CB 2.001 30.799 28.738 0.099 0.000 1.252 6 Q HN 0.872 nan 8.270 nan 0.000 0.448 7 S N 0.184 115.928 115.700 0.073 0.000 2.596 7 S HA 0.322 4.791 4.470 -0.002 0.000 0.260 7 S C 0.598 175.226 174.600 0.047 0.000 1.336 7 S CA -0.550 57.686 58.200 0.059 0.000 0.993 7 S CB 0.427 63.672 63.200 0.076 0.000 0.923 7 S HN 0.715 nan 8.310 nan 0.000 0.567 8 G N 0.679 109.496 108.800 0.029 0.000 2.684 8 G HA2 0.444 4.403 3.960 -0.002 0.000 0.255 8 G HA3 0.444 4.403 3.960 -0.002 0.000 0.255 8 G C -2.403 172.505 174.900 0.013 0.000 1.219 8 G CA -1.388 43.720 45.100 0.013 0.000 0.901 8 G HN 0.682 nan 8.290 nan 0.000 0.548 9 P HA 0.133 nan 4.420 nan 0.000 0.266 9 P C -0.677 176.623 177.300 -0.000 0.000 1.195 9 P CA 0.323 63.422 63.100 -0.000 0.000 0.768 9 P CB 1.087 32.773 31.700 -0.023 0.000 0.838 10 E N 2.026 122.235 120.200 0.016 0.000 2.199 10 E HA 0.433 4.781 4.350 -0.002 0.000 0.269 10 E C -0.739 175.878 176.600 0.028 0.000 0.899 10 E CA -0.946 55.464 56.400 0.017 0.000 0.772 10 E CB 2.389 32.099 29.700 0.017 0.000 1.155 10 E HN 0.434 nan 8.360 nan 0.000 0.408 11 L N 2.980 124.222 121.223 0.031 0.000 2.319 11 L HA 0.409 4.748 4.340 -0.002 0.000 0.281 11 L C -1.036 175.879 176.870 0.074 0.000 1.005 11 L CA -0.510 54.370 54.840 0.066 0.000 0.828 11 L CB 0.781 42.884 42.059 0.074 0.000 1.227 11 L HN 0.257 nan 8.230 nan 0.000 0.415 12 K N 4.175 124.624 120.400 0.083 0.000 2.435 12 K HA 0.516 4.835 4.320 -0.002 0.000 0.251 12 K C -1.072 175.569 176.600 0.070 0.000 0.954 12 K CA -0.860 55.461 56.287 0.058 0.000 0.820 12 K CB 2.844 35.359 32.500 0.025 0.000 1.292 12 K HN 0.500 nan 8.250 nan 0.000 0.436 13 K N 1.580 122.007 120.400 0.046 0.000 2.098 13 K HA 0.373 4.692 4.320 -0.002 0.000 0.261 13 K C -2.388 174.224 176.600 0.019 0.000 0.987 13 K CA -1.817 54.492 56.287 0.038 0.000 0.916 13 K CB 0.413 32.927 32.500 0.023 0.000 1.039 13 K HN 0.180 nan 8.250 nan 0.000 0.455 14 P HA -0.073 nan 4.420 nan 0.000 0.266 14 P C 0.521 177.814 177.300 -0.013 0.000 1.195 14 P CA 0.920 64.022 63.100 0.004 0.000 0.768 14 P CB 0.507 32.209 31.700 0.005 0.000 0.838 15 G N 1.135 109.919 108.800 -0.027 0.000 2.225 15 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 15 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 15 G C 0.239 175.111 174.900 -0.047 0.000 0.988 15 G CA -0.132 44.945 45.100 -0.039 0.000 0.625 15 G HN 0.543 nan 8.290 nan 0.000 0.527 16 E N 0.149 120.325 120.200 -0.040 0.000 2.359 16 E HA 0.591 4.940 4.350 -0.002 0.000 0.255 16 E C -0.056 176.503 176.600 -0.069 0.000 1.191 16 E CA 0.022 56.395 56.400 -0.045 0.000 0.952 16 E CB 0.685 30.369 29.700 -0.026 0.000 1.152 16 E HN 0.138 nan 8.360 nan 0.000 0.496 17 T N 0.398 114.908 114.554 -0.073 0.000 2.912 17 T HA 0.486 4.835 4.350 -0.002 0.000 0.288 17 T C -1.225 173.423 174.700 -0.087 0.000 1.030 17 T CA -0.600 61.441 62.100 -0.099 0.000 1.020 17 T CB 1.646 70.453 68.868 -0.102 0.000 1.056 17 T HN 0.158 nan 8.240 nan 0.000 0.480 18 V N 2.135 121.983 119.914 -0.110 0.000 2.888 18 V HA 0.761 4.880 4.120 -0.002 0.000 0.309 18 V C -1.513 174.516 176.094 -0.109 0.000 1.114 18 V CA -0.787 61.457 62.300 -0.094 0.000 0.940 18 V CB 2.088 33.856 31.823 -0.091 0.000 1.021 18 V HN 0.818 nan 8.190 nan 0.000 0.426 19 K N 6.611 126.969 120.400 -0.069 0.000 2.545 19 K HA 0.645 4.964 4.320 -0.002 0.000 0.252 19 K C -1.009 175.607 176.600 0.027 0.000 0.948 19 K CA -0.640 55.621 56.287 -0.043 0.000 0.827 19 K CB 1.547 34.017 32.500 -0.050 0.000 1.128 19 K HN 0.789 nan 8.250 nan 0.000 0.429 20 I N 0.324 120.919 120.570 0.040 0.000 2.750 20 I HA 0.618 4.787 4.170 -0.002 0.000 0.308 20 I C -0.371 175.889 176.117 0.239 0.000 1.016 20 I CA -0.683 60.684 61.300 0.111 0.000 1.098 20 I CB 2.108 40.145 38.000 0.061 0.000 1.279 20 I HN 0.584 nan 8.210 nan 0.000 0.454 21 S N 3.455 119.285 115.700 0.217 0.000 2.638 21 S HA 0.694 5.163 4.470 -0.002 0.000 0.302 21 S C -0.799 173.864 174.600 0.105 0.000 1.096 21 S CA -0.715 57.539 58.200 0.091 0.000 0.953 21 S CB 1.704 64.893 63.200 -0.020 0.000 1.107 21 S HN 0.991 nan 8.310 nan 0.000 0.503 22 c N 2.338 120.934 118.600 -0.006 0.000 2.660 22 c HA 0.676 5.245 4.570 -0.002 0.000 0.336 22 c C -0.624 173.410 174.090 -0.094 0.000 1.058 22 c CA -0.546 55.774 56.329 -0.016 0.000 1.368 22 c CB -0.405 42.062 42.510 -0.071 0.000 1.884 22 c HN 1.104 nan 8.230 nan 0.000 0.454 23 K N 4.465 124.812 120.400 -0.088 0.000 2.227 23 K HA 0.740 5.059 4.320 -0.002 0.000 0.280 23 K C -0.051 176.506 176.600 -0.072 0.000 1.041 23 K CA 0.076 56.287 56.287 -0.127 0.000 0.905 23 K CB 1.116 33.553 32.500 -0.105 0.000 1.068 23 K HN 0.856 nan 8.250 nan 0.000 0.470 24 A N 3.068 125.823 122.820 -0.108 0.000 2.312 24 A HA 0.683 5.002 4.320 -0.002 0.000 0.328 24 A C -0.913 176.599 177.584 -0.120 0.000 1.158 24 A CA -0.460 51.567 52.037 -0.017 0.000 0.821 24 A CB 0.944 20.024 19.000 0.133 0.000 1.170 24 A HN 0.873 nan 8.150 nan 0.000 0.490 25 S N -0.197 115.478 115.700 -0.042 0.000 2.570 25 S HA 0.724 5.193 4.470 -0.002 0.000 0.270 25 S C 0.344 174.977 174.600 0.055 0.000 1.149 25 S CA 0.187 58.354 58.200 -0.055 0.000 0.837 25 S CB 1.126 64.311 63.200 -0.026 0.000 1.124 25 S HN 2.632 nan 8.310 nan 0.000 0.465 26 G N 0.042 108.869 108.800 0.045 0.000 2.195 26 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.246 26 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.246 26 G C -0.272 174.763 174.900 0.226 0.000 0.984 26 G CA 0.854 46.029 45.100 0.125 0.000 0.633 26 G HN 2.163 nan 8.290 nan 0.000 0.525 27 Y N -2.070 118.267 120.300 0.063 0.000 2.725 27 Y HA 0.715 5.264 4.550 -0.002 0.000 0.333 27 Y C -0.108 175.903 175.900 0.185 0.000 1.242 27 Y CA -0.833 57.333 58.100 0.110 0.000 1.059 27 Y CB 0.346 38.838 38.460 0.053 0.000 1.306 27 Y HN 0.114 nan 8.280 nan 0.000 0.454 28 T N 3.704 118.456 114.554 0.330 0.000 2.775 28 T HA 0.065 4.414 4.350 -0.002 0.000 0.287 28 T C 0.606 175.457 174.700 0.252 0.000 0.909 28 T CA 0.008 62.234 62.100 0.210 0.000 1.081 28 T CB -0.441 68.552 68.868 0.209 0.000 0.891 28 T HN 0.623 nan 8.240 nan 0.000 0.544 29 F N 4.044 123.883 119.950 -0.185 0.000 2.111 29 F HA -0.244 4.281 4.527 -0.002 0.000 0.300 29 F C 2.515 178.408 175.800 0.155 0.000 1.088 29 F CA 2.225 60.149 58.000 -0.127 0.000 1.243 29 F CB -0.575 38.332 39.000 -0.155 0.000 0.996 29 F HN 0.588 nan 8.300 nan 0.000 0.483 30 T N -3.464 111.141 114.554 0.085 0.000 3.160 30 T HA -0.030 4.318 4.350 -0.002 0.000 0.257 30 T C 1.217 175.899 174.700 -0.030 0.000 1.147 30 T CA 0.855 62.945 62.100 -0.016 0.000 1.064 30 T CB -0.375 68.531 68.868 0.063 0.000 0.949 30 T HN 0.203 nan 8.240 nan 0.000 0.526 31 D N 0.225 120.618 120.400 -0.012 0.000 2.339 31 D HA 0.261 4.900 4.640 -0.002 0.000 0.217 31 D C -0.577 175.330 176.300 -0.656 0.000 1.050 31 D CA 0.178 53.984 54.000 -0.322 0.000 0.856 31 D CB 0.185 40.715 40.800 -0.449 0.000 0.922 31 D HN 0.449 nan 8.370 nan 0.000 0.518 32 F N 0.093 120.081 119.950 0.064 0.000 2.581 32 F HA 0.212 4.737 4.527 -0.002 0.000 0.311 32 F C 0.467 176.301 175.800 0.057 0.000 1.113 32 F CA -1.353 56.676 58.000 0.048 0.000 0.935 32 F CB 1.333 40.336 39.000 0.006 0.000 1.232 32 F HN -0.355 nan 8.300 nan 0.000 0.445 33 S N 1.860 117.754 115.700 0.324 0.000 2.585 33 S HA 0.564 5.033 4.470 -0.002 0.000 0.273 33 S C -0.488 174.333 174.600 0.367 0.000 1.339 33 S CA -0.603 57.822 58.200 0.374 0.000 1.028 33 S CB 1.227 64.724 63.200 0.494 0.000 0.906 33 S HN 0.629 nan 8.310 nan 0.000 0.528 34 M N 2.490 122.255 119.600 0.274 0.000 2.243 34 M HA 0.427 4.906 4.480 -0.002 0.000 0.324 34 M C -0.938 175.404 176.300 0.070 0.000 1.031 34 M CA -0.155 55.207 55.300 0.102 0.000 0.949 34 M CB 1.148 33.716 32.600 -0.054 0.000 1.615 34 M HN 0.855 nan 8.290 nan 0.000 0.430 35 H N 2.367 121.263 119.070 -0.291 0.000 2.616 35 H HA 0.462 5.017 4.556 -0.002 0.000 0.353 35 H C -1.545 173.344 175.328 -0.732 0.000 1.170 35 H CA -0.646 55.206 56.048 -0.325 0.000 1.212 35 H CB 1.457 31.211 29.762 -0.014 0.000 1.653 35 H HN 0.685 nan 8.280 nan 0.000 0.537 36 W N 1.104 122.149 121.300 -0.425 0.000 2.656 36 W HA 0.477 5.137 4.660 -0.001 0.000 0.327 36 W C -1.067 175.282 176.519 -0.283 0.000 1.041 36 W CA -0.499 56.633 57.345 -0.355 0.000 1.229 36 W CB 1.680 30.869 29.460 -0.453 0.000 1.397 36 W HN 0.145 nan 8.180 nan 0.000 0.479 37 V N 4.545 124.537 119.914 0.129 0.000 2.638 37 V HA 0.426 4.545 4.120 -0.002 0.000 0.306 37 V C -0.330 175.940 176.094 0.292 0.000 1.052 37 V CA -0.921 61.488 62.300 0.182 0.000 0.885 37 V CB 1.581 33.560 31.823 0.261 0.000 0.999 37 V HN 0.604 nan 8.190 nan 0.000 0.424 38 N N 3.946 122.719 118.700 0.121 0.000 2.457 38 N HA 0.581 5.320 4.740 -0.002 0.000 0.290 38 N C -1.075 174.477 175.510 0.071 0.000 1.232 38 N CA -0.840 52.185 53.050 -0.042 0.000 0.852 38 N CB 2.716 40.959 38.487 -0.406 0.000 1.313 38 N HN 0.729 nan 8.380 nan 0.000 0.522 39 Q N 0.383 120.168 119.800 -0.025 0.000 2.296 39 Q HA 0.566 4.905 4.340 -0.002 0.000 0.254 39 Q C -1.585 174.420 176.000 0.009 0.000 0.936 39 Q CA -0.697 55.152 55.803 0.078 0.000 0.834 39 Q CB 1.581 30.453 28.738 0.223 0.000 1.340 39 Q HN 0.854 nan 8.270 nan 0.000 0.428 40 A N 4.656 127.501 122.820 0.042 0.000 2.386 40 A HA 0.531 4.849 4.320 -0.002 0.000 0.248 40 A C -2.292 175.326 177.584 0.057 0.000 1.082 40 A CA -1.101 50.964 52.037 0.047 0.000 0.789 40 A CB -0.167 18.875 19.000 0.071 0.000 1.025 40 A HN 0.598 nan 8.150 nan 0.000 0.490 41 P HA 0.127 nan 4.420 nan 0.000 0.258 41 P C 1.015 178.354 177.300 0.065 0.000 1.172 41 P CA 2.198 65.337 63.100 0.065 0.000 0.762 41 P CB 0.231 31.977 31.700 0.077 0.000 0.764 42 G N 2.058 110.895 108.800 0.062 0.000 2.175 42 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.265 42 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.265 42 G C 0.344 175.278 174.900 0.055 0.000 0.979 42 G CA 0.336 45.469 45.100 0.056 0.000 0.663 42 G HN 0.524 nan 8.290 nan 0.000 0.533 43 K N -0.515 119.922 120.400 0.062 0.000 2.296 43 K HA 0.627 4.946 4.320 -0.002 0.000 0.243 43 K C 1.155 177.798 176.600 0.071 0.000 1.082 43 K CA -0.444 55.881 56.287 0.064 0.000 0.929 43 K CB 0.861 33.402 32.500 0.068 0.000 1.353 43 K HN 0.198 nan 8.250 nan 0.000 0.536 44 G N 0.380 109.226 108.800 0.077 0.000 2.621 44 G HA2 0.340 4.299 3.960 -0.002 0.000 0.271 44 G HA3 0.340 4.299 3.960 -0.002 0.000 0.271 44 G C -0.433 174.536 174.900 0.115 0.000 1.236 44 G CA -0.655 44.496 45.100 0.086 0.000 0.958 44 G HN 0.290 nan 8.290 nan 0.000 0.512 45 L N 0.990 122.288 121.223 0.126 0.000 2.326 45 L HA 0.316 4.655 4.340 -0.002 0.000 0.278 45 L C -0.359 176.641 176.870 0.217 0.000 1.092 45 L CA -0.660 54.284 54.840 0.174 0.000 0.810 45 L CB 0.864 43.024 42.059 0.168 0.000 1.153 45 L HN 0.384 nan 8.230 nan 0.000 0.439 46 N N 2.398 121.246 118.700 0.247 0.000 2.346 46 N HA 0.149 4.887 4.740 -0.002 0.000 0.289 46 N C -1.349 174.342 175.510 0.302 0.000 1.027 46 N CA -0.543 52.686 53.050 0.299 0.000 0.864 46 N CB 2.023 40.717 38.487 0.345 0.000 1.370 46 N HN 0.520 nan 8.380 nan 0.000 0.481 47 W N 3.636 125.033 121.300 0.162 0.000 2.356 47 W HA 0.229 4.888 4.660 -0.002 0.000 0.311 47 W C 0.860 177.407 176.519 0.047 0.000 1.328 47 W CA -0.269 57.151 57.345 0.126 0.000 1.251 47 W CB 0.530 30.099 29.460 0.181 0.000 1.280 47 W HN 0.585 nan 8.180 nan 0.000 0.524 48 M N 4.811 124.076 119.600 -0.559 0.000 2.466 48 M HA 0.285 4.764 4.480 -0.002 0.000 0.265 48 M C 1.178 177.107 176.300 -0.617 0.000 1.122 48 M CA 1.243 56.064 55.300 -0.799 0.000 1.157 48 M CB -0.099 32.008 32.600 -0.822 0.000 1.352 48 M HN 0.622 nan 8.290 nan 0.000 0.464 49 G N -0.178 107.836 108.800 -1.311 0.000 2.320 49 G HA2 0.129 4.087 3.960 -0.002 0.000 0.274 49 G HA3 0.129 4.087 3.960 -0.002 0.000 0.274 49 G C -2.459 172.027 174.900 -0.689 0.000 1.324 49 G CA -0.580 43.792 45.100 -1.213 0.000 0.957 49 G HN 0.371 nan 8.290 nan 0.000 0.481 50 W N -0.533 120.444 121.300 -0.539 0.000 3.042 50 W HA 0.798 5.457 4.660 -0.002 0.000 0.342 50 W C -0.405 175.976 176.519 -0.231 0.000 1.240 50 W CA -0.481 56.518 57.345 -0.577 0.000 1.166 50 W CB 0.170 29.055 29.460 -0.959 0.000 1.469 50 W HN 1.001 nan 8.180 nan 0.000 0.579 51 V N -0.288 119.583 119.914 -0.071 0.000 6.149 51 V HA 0.643 4.761 4.120 -0.002 0.000 0.279 51 V C 0.860 176.978 176.094 0.041 0.000 1.601 51 V CA 0.654 62.892 62.300 -0.103 0.000 0.658 51 V CB 0.523 32.395 31.823 0.082 0.000 1.462 51 V HN 0.799 nan 8.190 nan 0.000 0.397 52 T N -4.760 109.815 114.554 0.035 0.000 3.092 52 T HA 0.243 4.592 4.350 -0.002 0.000 0.273 52 T C 0.967 175.659 174.700 -0.013 0.000 0.898 52 T CA 0.043 62.087 62.100 -0.092 0.000 0.868 52 T CB 0.492 69.106 68.868 -0.423 0.000 1.228 52 T HN 0.387 nan 8.240 nan 0.000 0.555 53 E N 1.428 121.644 120.200 0.026 0.000 2.127 53 E HA 0.092 4.441 4.350 -0.002 0.000 0.191 53 E C 1.774 178.404 176.600 0.049 0.000 0.964 53 E CA 1.035 57.459 56.400 0.039 0.000 0.832 53 E CB -0.019 29.702 29.700 0.035 0.000 0.790 53 E HN 0.372 nan 8.360 nan 0.000 0.465 54 T N -1.333 113.248 114.554 0.046 0.000 3.031 54 T HA 0.141 4.490 4.350 -0.002 0.000 0.254 54 T C 1.175 175.894 174.700 0.030 0.000 1.060 54 T CA 1.123 63.244 62.100 0.034 0.000 1.135 54 T CB 0.240 69.123 68.868 0.025 0.000 0.896 54 T HN 0.421 nan 8.240 nan 0.000 0.472 55 G N 1.422 110.241 108.800 0.031 0.000 2.195 55 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.246 55 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.246 55 G C 0.048 174.945 174.900 -0.006 0.000 0.984 55 G CA 0.304 45.430 45.100 0.043 0.000 0.633 55 G HN 0.525 nan 8.290 nan 0.000 0.525 56 E N 2.414 122.576 120.200 -0.064 0.000 2.344 56 E HA 0.491 4.840 4.350 -0.002 0.000 0.270 56 E C -1.770 174.663 176.600 -0.279 0.000 1.021 56 E CA -1.515 54.806 56.400 -0.132 0.000 0.887 56 E CB 1.024 30.645 29.700 -0.132 0.000 0.997 56 E HN 0.332 nan 8.360 nan 0.000 0.429 57 P HA 0.254 nan 4.420 nan 0.000 0.292 57 P C -1.208 175.677 177.300 -0.691 0.000 1.300 57 P CA -0.693 62.127 63.100 -0.466 0.000 0.900 57 P CB 1.757 33.257 31.700 -0.333 0.000 1.139 58 T N 0.869 114.878 114.554 -0.908 0.000 2.921 58 T HA 0.587 4.936 4.350 -0.002 0.000 0.297 58 T C -1.459 172.847 174.700 -0.656 0.000 1.013 58 T CA -0.463 61.249 62.100 -0.646 0.000 0.990 58 T CB 0.329 68.954 68.868 -0.405 0.000 1.023 58 T HN 0.171 nan 8.240 nan 0.000 0.447 59 Y N 2.120 122.367 120.300 -0.088 0.000 2.409 59 Y HA 0.705 5.254 4.550 -0.002 0.000 0.339 59 Y C 0.833 176.763 175.900 0.051 0.000 1.033 59 Y CA -1.080 56.972 58.100 -0.080 0.000 1.094 59 Y CB 1.572 39.949 38.460 -0.139 0.000 1.210 59 Y HN 0.983 nan 8.280 nan 0.000 0.456 60 A N 1.541 124.494 122.820 0.221 0.000 2.386 60 A HA 0.127 4.446 4.320 -0.002 0.000 0.248 60 A C 0.885 178.645 177.584 0.294 0.000 1.082 60 A CA -0.380 51.864 52.037 0.345 0.000 0.789 60 A CB 0.147 19.419 19.000 0.453 0.000 1.025 60 A HN 0.907 nan 8.150 nan 0.000 0.490 61 D N 0.803 121.343 120.400 0.233 0.000 2.157 61 D HA -0.178 4.461 4.640 -0.002 0.000 0.191 61 D C 0.951 177.291 176.300 0.066 0.000 1.004 61 D CA 2.134 56.217 54.000 0.140 0.000 0.854 61 D CB -0.155 40.714 40.800 0.114 0.000 0.936 61 D HN 0.637 nan 8.370 nan 0.000 0.446 62 D N -1.064 119.356 120.400 0.032 0.000 2.309 62 D HA -0.114 4.525 4.640 -0.002 0.000 0.212 62 D C 0.686 176.633 176.300 -0.589 0.000 0.968 62 D CA 0.519 54.369 54.000 -0.250 0.000 0.882 62 D CB -0.156 40.450 40.800 -0.324 0.000 0.918 62 D HN 0.311 nan 8.370 nan 0.000 0.503 63 F N 0.185 120.081 119.950 -0.090 0.000 2.850 63 F HA 0.272 4.798 4.527 -0.002 0.000 0.329 63 F C 0.601 176.341 175.800 -0.099 0.000 1.182 63 F CA -0.551 57.275 58.000 -0.291 0.000 1.270 63 F CB 0.401 39.050 39.000 -0.586 0.000 0.979 63 F HN -0.463 nan 8.300 nan 0.000 0.506 64 K N 0.095 120.531 120.400 0.059 0.000 2.143 64 K HA 0.616 4.935 4.320 -0.002 0.000 0.272 64 K C 0.872 177.443 176.600 -0.047 0.000 1.001 64 K CA 0.409 56.677 56.287 -0.032 0.000 0.915 64 K CB 1.447 33.961 32.500 0.024 0.000 1.047 64 K HN 0.314 nan 8.250 nan 0.000 0.458 65 G N 2.252 110.951 108.800 -0.168 0.000 4.240 65 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 65 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 65 G C 0.734 175.509 174.900 -0.208 0.000 1.712 65 G CA -0.330 44.684 45.100 -0.144 0.000 1.374 65 G HN 0.598 nan 8.290 nan 0.000 0.631 66 R N 0.315 120.694 120.500 -0.201 0.000 2.299 66 R HA 0.330 4.669 4.340 -0.002 0.000 0.197 66 R C 0.088 175.985 176.300 -0.671 0.000 0.971 66 R CA 0.344 56.184 56.100 -0.434 0.000 1.030 66 R CB -0.046 29.925 30.300 -0.547 0.000 0.932 66 R HN 0.310 nan 8.270 nan 0.000 0.477 67 F N 0.314 120.046 119.950 -0.363 0.000 2.450 67 F HA 0.548 5.074 4.527 -0.002 0.000 0.332 67 F C 0.191 175.597 175.800 -0.655 0.000 1.093 67 F CA -1.149 56.598 58.000 -0.422 0.000 1.003 67 F CB 1.629 40.441 39.000 -0.314 0.000 1.151 67 F HN -0.186 nan 8.300 nan 0.000 0.474 68 A N 3.760 126.426 122.820 -0.258 0.000 2.375 68 A HA 0.718 5.037 4.320 -0.002 0.000 0.295 68 A C -1.408 176.192 177.584 0.027 0.000 1.066 68 A CA -0.535 51.405 52.037 -0.162 0.000 0.722 68 A CB 0.451 19.382 19.000 -0.116 0.000 1.206 68 A HN 0.700 nan 8.150 nan 0.000 0.435 69 F N 2.414 122.469 119.950 0.175 0.000 2.408 69 F HA 0.580 5.106 4.527 -0.002 0.000 0.344 69 F C 1.073 176.936 175.800 0.105 0.000 1.112 69 F CA -0.249 57.781 58.000 0.049 0.000 1.096 69 F CB 2.072 41.079 39.000 0.012 0.000 1.129 69 F HN 0.699 nan 8.300 nan 0.000 0.486 70 S N 3.674 119.591 115.700 0.362 0.000 2.697 70 S HA 0.898 5.367 4.470 -0.002 0.000 0.289 70 S C -1.252 173.589 174.600 0.403 0.000 1.149 70 S CA -0.922 57.457 58.200 0.299 0.000 0.850 70 S CB 2.307 65.628 63.200 0.202 0.000 1.151 70 S HN 0.560 nan 8.310 nan 0.000 0.491 71 L N 0.120 121.558 121.223 0.358 0.000 2.359 71 L HA 0.746 5.085 4.340 -0.002 0.000 0.256 71 L C -1.053 176.028 176.870 0.353 0.000 1.026 71 L CA -0.689 54.390 54.840 0.399 0.000 0.828 71 L CB 2.161 44.442 42.059 0.369 0.000 1.406 71 L HN 0.925 nan 8.230 nan 0.000 0.413 72 E N -0.523 119.864 120.200 0.311 0.000 3.386 72 E HA 0.220 4.569 4.350 -0.002 0.000 0.236 72 E C 0.081 176.722 176.600 0.069 0.000 1.227 72 E CA -0.179 56.349 56.400 0.213 0.000 0.970 72 E CB 0.881 30.776 29.700 0.324 0.000 1.343 72 E HN 0.593 nan 8.360 nan 0.000 0.397 73 T N 0.055 114.692 114.554 0.138 0.000 2.653 73 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 73 T C 1.809 176.510 174.700 0.002 0.000 1.035 73 T CA 2.076 64.262 62.100 0.143 0.000 1.154 73 T CB -0.316 68.679 68.868 0.211 0.000 0.862 73 T HN 0.541 nan 8.240 nan 0.000 0.441 74 S N 1.745 117.453 115.700 0.013 0.000 2.419 74 S HA 0.018 4.487 4.470 -0.002 0.000 0.235 74 S C 1.951 176.511 174.600 -0.067 0.000 1.019 74 S CA 0.900 59.093 58.200 -0.012 0.000 0.982 74 S CB -0.379 62.826 63.200 0.008 0.000 0.789 74 S HN 0.564 nan 8.310 nan 0.000 0.490 75 A N 0.241 122.995 122.820 -0.110 0.000 2.465 75 A HA 0.647 4.966 4.320 -0.002 0.000 0.255 75 A C 0.942 178.325 177.584 -0.335 0.000 1.274 75 A CA 0.172 52.117 52.037 -0.154 0.000 0.920 75 A CB -0.371 18.581 19.000 -0.080 0.000 1.033 75 A HN 0.576 nan 8.150 nan 0.000 0.516 76 S N 0.408 115.779 115.700 -0.549 0.000 3.559 76 S HA -0.134 4.335 4.470 -0.002 0.000 0.369 76 S C 0.190 174.009 174.600 -1.302 0.000 0.987 76 S CA 1.188 58.644 58.200 -1.240 0.000 1.187 76 S CB -1.730 61.063 63.200 -0.677 0.000 0.914 76 S HN 0.740 nan 8.310 nan 0.000 0.480 77 T N 1.282 115.273 114.554 -0.938 0.000 2.861 77 T HA 0.728 5.077 4.350 -0.002 0.000 0.287 77 T C -0.004 174.519 174.700 -0.294 0.000 1.003 77 T CA 0.015 61.786 62.100 -0.548 0.000 0.977 77 T CB 1.934 70.530 68.868 -0.453 0.000 0.996 77 T HN 0.525 nan 8.240 nan 0.000 0.448 78 A N 2.599 125.354 122.820 -0.109 0.000 2.325 78 A HA 0.857 5.176 4.320 -0.002 0.000 0.333 78 A C -1.576 176.032 177.584 0.040 0.000 1.155 78 A CA -0.612 51.540 52.037 0.191 0.000 0.814 78 A CB 0.666 19.895 19.000 0.382 0.000 1.206 78 A HN 0.798 nan 8.150 nan 0.000 0.482 79 Y N 0.261 120.803 120.300 0.403 0.000 2.536 79 Y HA 0.644 5.193 4.550 -0.002 0.000 0.347 79 Y C -0.251 175.645 175.900 -0.007 0.000 1.000 79 Y CA -0.868 57.367 58.100 0.225 0.000 1.051 79 Y CB 2.182 40.709 38.460 0.112 0.000 1.259 79 Y HN 0.605 nan 8.280 nan 0.000 0.468 80 L N 3.289 124.430 121.223 -0.137 0.000 2.406 80 L HA 0.510 4.849 4.340 -0.002 0.000 0.272 80 L C -1.379 175.372 176.870 -0.199 0.000 0.980 80 L CA -0.450 54.130 54.840 -0.433 0.000 0.831 80 L CB 1.871 43.206 42.059 -1.208 0.000 1.253 80 L HN 0.828 nan 8.230 nan 0.000 0.406 81 Q N 4.460 124.182 119.800 -0.129 0.000 2.301 81 Q HA 0.815 5.154 4.340 -0.002 0.000 0.267 81 Q C -1.977 173.891 176.000 -0.220 0.000 1.035 81 Q CA -0.679 55.034 55.803 -0.151 0.000 0.856 81 Q CB 2.611 31.276 28.738 -0.122 0.000 1.337 81 Q HN 0.735 nan 8.270 nan 0.000 0.450 82 L N 1.920 123.080 121.223 -0.106 0.000 2.591 82 L HA 0.526 4.865 4.340 -0.002 0.000 0.257 82 L C -1.313 175.542 176.870 -0.026 0.000 0.935 82 L CA -0.974 53.825 54.840 -0.068 0.000 0.873 82 L CB 2.266 44.301 42.059 -0.040 0.000 1.397 82 L HN 0.592 nan 8.230 nan 0.000 0.414 83 K N 1.084 121.489 120.400 0.008 0.000 2.340 83 K HA 0.458 4.777 4.320 -0.002 0.000 0.244 83 K C 0.155 176.790 176.600 0.058 0.000 0.973 83 K CA -0.957 55.345 56.287 0.026 0.000 0.828 83 K CB 1.354 33.872 32.500 0.030 0.000 1.226 83 K HN 0.381 nan 8.250 nan 0.000 0.437 84 N N 1.430 120.162 118.700 0.054 0.000 2.192 84 N HA -0.171 4.568 4.740 -0.002 0.000 0.188 84 N C 0.836 176.402 175.510 0.093 0.000 1.013 84 N CA 1.352 54.444 53.050 0.072 0.000 0.863 84 N CB 0.153 38.673 38.487 0.055 0.000 0.990 84 N HN 0.512 nan 8.380 nan 0.000 0.430 85 E N 0.654 120.906 120.200 0.087 0.000 2.409 85 E HA -0.069 4.280 4.350 -0.002 0.000 0.198 85 E C 0.736 177.431 176.600 0.157 0.000 1.024 85 E CA 0.498 56.960 56.400 0.104 0.000 0.861 85 E CB -0.066 29.683 29.700 0.082 0.000 0.788 85 E HN 0.294 nan 8.360 nan 0.000 0.521 86 D N -0.083 120.429 120.400 0.186 0.000 2.355 86 D HA -0.026 4.613 4.640 -0.002 0.000 0.218 86 D C -0.106 176.387 176.300 0.322 0.000 1.004 86 D CA 0.430 54.611 54.000 0.301 0.000 0.880 86 D CB -0.036 40.919 40.800 0.258 0.000 0.911 86 D HN 0.027 nan 8.370 nan 0.000 0.528 87 T N 1.626 116.309 114.554 0.215 0.000 2.765 87 T HA 0.399 4.747 4.350 -0.002 0.000 0.284 87 T C 0.277 175.072 174.700 0.159 0.000 0.946 87 T CA 0.097 62.313 62.100 0.193 0.000 1.185 87 T CB 0.526 69.485 68.868 0.152 0.000 0.887 87 T HN 0.159 nan 8.240 nan 0.000 0.532 88 A N 3.518 126.431 122.820 0.155 0.000 2.410 88 A HA 0.659 4.978 4.320 -0.002 0.000 0.300 88 A C -0.511 177.019 177.584 -0.089 0.000 1.077 88 A CA -1.014 51.010 52.037 -0.021 0.000 0.610 88 A CB 0.782 19.678 19.000 -0.174 0.000 1.371 88 A HN 0.504 nan 8.150 nan 0.000 0.510 89 T N 1.031 115.440 114.554 -0.241 0.000 2.794 89 T HA 0.615 4.964 4.350 -0.002 0.000 0.280 89 T C -1.447 172.931 174.700 -0.535 0.000 0.987 89 T CA 0.349 62.269 62.100 -0.300 0.000 0.993 89 T CB 0.251 68.903 68.868 -0.359 0.000 0.939 89 T HN 0.345 nan 8.240 nan 0.000 0.449 90 Y N 2.382 122.553 120.300 -0.216 0.000 2.328 90 Y HA 0.550 5.099 4.550 -0.002 0.000 0.337 90 Y C -0.330 175.528 175.900 -0.070 0.000 0.966 90 Y CA -1.091 56.996 58.100 -0.022 0.000 1.136 90 Y CB 0.767 39.313 38.460 0.143 0.000 1.170 90 Y HN 0.548 nan 8.280 nan 0.000 0.470 91 F N 2.384 122.524 119.950 0.318 0.000 2.458 91 F HA 0.623 5.149 4.527 -0.002 0.000 0.330 91 F C 0.181 175.959 175.800 -0.035 0.000 1.082 91 F CA -1.129 56.993 58.000 0.204 0.000 0.995 91 F CB 1.119 40.300 39.000 0.302 0.000 1.170 91 F HN 0.471 nan 8.300 nan 0.000 0.478 92 c N 1.001 119.522 118.600 -0.132 0.000 2.454 92 c HA 1.010 5.579 4.570 -0.002 0.000 0.336 92 c C -0.329 173.448 174.090 -0.521 0.000 1.189 92 c CA -0.827 55.034 56.329 -0.780 0.000 1.877 92 c CB 0.462 42.294 42.510 -1.130 0.000 2.348 92 c HN 1.112 nan 8.230 nan 0.000 0.508 93 A N 2.268 124.659 122.820 -0.715 0.000 2.574 93 A HA 0.797 5.116 4.320 -0.002 0.000 0.297 93 A C -0.799 176.506 177.584 -0.465 0.000 1.062 93 A CA -0.605 50.957 52.037 -0.792 0.000 0.686 93 A CB 1.117 19.045 19.000 -1.786 0.000 1.285 93 A HN 1.052 nan 8.150 nan 0.000 0.403 94 R N 1.391 121.709 120.500 -0.302 0.000 2.308 94 R HA 0.532 4.870 4.340 -0.002 0.000 0.305 94 R C -1.405 174.896 176.300 0.002 0.000 1.053 94 R CA -0.253 55.757 56.100 -0.150 0.000 0.957 94 R CB 0.499 30.587 30.300 -0.352 0.000 1.022 94 R HN 0.660 nan 8.270 nan 0.000 0.461 95 F N 5.449 125.325 119.950 -0.124 0.000 2.420 95 F HA 0.382 4.908 4.527 -0.002 0.000 0.342 95 F C -0.769 174.937 175.800 -0.155 0.000 1.113 95 F CA -0.786 57.058 58.000 -0.260 0.000 1.059 95 F CB 0.879 39.567 39.000 -0.520 0.000 1.128 95 F HN 0.311 nan 8.300 nan 0.000 0.475 96 L N 5.569 126.366 121.223 -0.710 0.000 2.358 96 L HA 0.221 4.560 4.340 -0.002 0.000 0.268 96 L C 0.677 177.126 176.870 -0.703 0.000 1.032 96 L CA -1.126 53.422 54.840 -0.487 0.000 0.805 96 L CB 1.194 43.028 42.059 -0.375 0.000 1.253 96 L HN 0.637 nan 8.230 nan 0.000 0.452 97 L N 0.973 121.984 121.223 -0.354 0.000 2.187 97 L HA -0.075 4.264 4.340 -0.002 0.000 0.213 97 L C 2.199 178.858 176.870 -0.352 0.000 1.100 97 L CA 1.627 56.281 54.840 -0.310 0.000 0.765 97 L CB -0.959 41.001 42.059 -0.166 0.000 0.904 97 L HN 0.511 nan 8.230 nan 0.000 0.437 98 R N 0.035 120.322 120.500 -0.355 0.000 2.328 98 R HA 0.013 4.352 4.340 -0.002 0.000 0.206 98 R C -0.215 175.850 176.300 -0.392 0.000 0.990 98 R CA -0.083 55.837 56.100 -0.301 0.000 1.085 98 R CB 0.005 30.168 30.300 -0.230 0.000 0.998 98 R HN 0.296 nan 8.270 nan 0.000 0.484 99 Q N -0.551 118.860 119.800 -0.648 0.000 2.456 99 Q HA -0.180 4.159 4.340 -0.002 0.000 0.325 99 Q C -1.450 174.181 176.000 -0.615 0.000 1.453 99 Q CA 1.040 56.411 55.803 -0.721 0.000 0.848 99 Q CB -2.033 26.546 28.738 -0.264 0.000 1.123 99 Q HN 0.187 nan 8.270 nan 0.000 0.374 100 F N 0.978 120.860 119.950 -0.114 0.000 2.427 100 F HA 0.285 4.810 4.527 -0.002 0.000 0.348 100 F C 1.267 176.975 175.800 -0.154 0.000 1.125 100 F CA -1.287 56.551 58.000 -0.269 0.000 0.989 100 F CB 1.185 39.812 39.000 -0.621 0.000 1.165 100 F HN 0.040 nan 8.300 nan 0.000 0.442 101 D N 0.931 121.299 120.400 -0.054 0.000 2.367 101 D HA 0.078 4.716 4.640 -0.002 0.000 0.207 101 D C -0.003 176.301 176.300 0.006 0.000 1.034 101 D CA 0.480 54.455 54.000 -0.041 0.000 0.861 101 D CB 0.758 41.467 40.800 -0.152 0.000 0.943 101 D HN 0.256 nan 8.370 nan 0.000 0.515 102 V N -0.099 119.790 119.914 -0.042 0.000 2.851 102 V HA 0.569 4.688 4.120 -0.002 0.000 0.307 102 V C -2.101 173.983 176.094 -0.017 0.000 1.129 102 V CA -0.792 61.526 62.300 0.029 0.000 0.932 102 V CB 1.964 33.741 31.823 -0.078 0.000 1.024 102 V HN 0.057 nan 8.190 nan 0.000 0.426 103 W N 3.151 124.400 121.300 -0.085 0.000 2.864 103 W HA 0.809 5.468 4.660 -0.002 0.000 0.343 103 W C 0.574 177.076 176.519 -0.028 0.000 1.109 103 W CA -0.327 56.959 57.345 -0.098 0.000 1.192 103 W CB 1.813 31.183 29.460 -0.149 0.000 1.426 103 W HN 0.881 nan 8.180 nan 0.000 0.529 104 G N 0.202 109.156 108.800 0.258 0.000 2.599 104 G HA2 0.443 4.402 3.960 -0.002 0.000 0.264 104 G HA3 0.443 4.402 3.960 -0.002 0.000 0.264 104 G C 0.581 175.671 174.900 0.317 0.000 1.200 104 G CA -0.088 45.134 45.100 0.204 0.000 0.896 104 G HN 0.742 nan 8.290 nan 0.000 0.536 105 A N -0.774 122.178 122.820 0.220 0.000 2.206 105 A HA 0.524 4.843 4.320 -0.002 0.000 0.211 105 A C 1.466 179.202 177.584 0.253 0.000 1.158 105 A CA 1.377 53.547 52.037 0.221 0.000 0.761 105 A CB -0.878 18.191 19.000 0.115 0.000 0.801 105 A HN 2.553 nan 8.150 nan 0.000 0.473 106 G N -2.280 106.624 108.800 0.174 0.000 2.712 106 G HA2 0.088 4.047 3.960 -0.002 0.000 0.686 106 G HA3 0.088 4.047 3.960 -0.002 0.000 0.686 106 G C -0.499 174.332 174.900 -0.115 0.000 1.181 106 G CA -0.350 44.610 45.100 -0.234 0.000 0.762 106 G HN 0.605 nan 8.290 nan 0.000 0.641 107 T N 2.173 116.674 114.554 -0.088 0.000 2.815 107 T HA 0.628 4.976 4.350 -0.002 0.000 0.289 107 T C 0.329 175.061 174.700 0.052 0.000 1.000 107 T CA -0.115 62.003 62.100 0.029 0.000 0.958 107 T CB 1.384 70.323 68.868 0.118 0.000 0.944 107 T HN 0.757 nan 8.240 nan 0.000 0.442 108 T N 3.337 117.905 114.554 0.024 0.000 2.749 108 T HA 0.457 4.806 4.350 -0.002 0.000 0.295 108 T C 0.154 174.913 174.700 0.099 0.000 0.936 108 T CA -0.500 61.630 62.100 0.050 0.000 1.060 108 T CB 0.672 69.543 68.868 0.005 0.000 0.904 108 T HN 0.533 nan 8.240 nan 0.000 0.500 109 V N 3.099 123.121 119.914 0.181 0.000 2.448 109 V HA 0.864 4.982 4.120 -0.002 0.000 0.295 109 V C -0.088 176.100 176.094 0.156 0.000 1.025 109 V CA -0.566 61.824 62.300 0.151 0.000 0.859 109 V CB 1.640 33.545 31.823 0.137 0.000 0.988 109 V HN 0.917 nan 8.190 nan 0.000 0.431 110 T N 4.125 118.750 114.554 0.118 0.000 2.797 110 T HA 0.707 5.056 4.350 -0.002 0.000 0.279 110 T C -0.701 174.090 174.700 0.151 0.000 0.991 110 T CA -0.545 61.641 62.100 0.144 0.000 0.979 110 T CB 1.432 70.387 68.868 0.144 0.000 0.943 110 T HN 0.918 nan 8.240 nan 0.000 0.444 111 V N 4.215 124.222 119.914 0.154 0.000 2.347 111 V HA 0.743 4.862 4.120 -0.002 0.000 0.280 111 V C 0.192 176.371 176.094 0.142 0.000 1.021 111 V CA -0.467 61.910 62.300 0.128 0.000 0.847 111 V CB 0.759 32.642 31.823 0.100 0.000 0.990 111 V HN 1.102 nan 8.190 nan 0.000 0.444 112 S N 2.698 118.489 115.700 0.152 0.000 2.547 112 S HA 0.377 4.846 4.470 -0.002 0.000 0.270 112 S C 0.758 175.397 174.600 0.065 0.000 1.150 112 S CA 0.140 58.416 58.200 0.127 0.000 0.850 112 S CB 2.160 65.510 63.200 0.250 0.000 1.118 112 S HN 0.884 nan 8.310 nan 0.000 0.461 113 S N 2.065 117.757 115.700 -0.014 0.000 2.528 113 S HA 0.390 4.859 4.470 -0.002 0.000 0.219 113 S C 0.940 175.476 174.600 -0.108 0.000 0.985 113 S CA 0.308 58.484 58.200 -0.041 0.000 0.914 113 S CB -0.378 62.792 63.200 -0.048 0.000 0.776 113 S HN 1.217 nan 8.310 nan 0.000 0.526 114 A N 3.388 126.057 122.820 -0.252 0.000 2.498 114 A HA 0.379 4.698 4.320 -0.002 0.000 0.239 114 A C 0.658 178.056 177.584 -0.310 0.000 1.068 114 A CA -0.467 51.269 52.037 -0.503 0.000 0.766 114 A CB 0.150 18.408 19.000 -1.236 0.000 1.003 114 A HN 0.539 nan 8.150 nan 0.000 0.497 115 K N 2.114 122.400 120.400 -0.190 0.000 2.174 115 K HA 0.327 4.645 4.320 -0.002 0.000 0.275 115 K C -0.533 176.177 176.600 0.183 0.000 1.015 115 K CA -0.298 56.000 56.287 0.019 0.000 0.933 115 K CB 0.211 32.716 32.500 0.009 0.000 1.025 115 K HN 0.455 nan 8.250 nan 0.000 0.463 116 T N 2.153 116.875 114.554 0.281 0.000 2.902 116 T HA 0.088 4.437 4.350 -0.002 0.000 0.301 116 T C 0.166 175.029 174.700 0.271 0.000 1.012 116 T CA 0.329 62.643 62.100 0.357 0.000 1.151 116 T CB 0.239 69.251 68.868 0.238 0.000 0.946 116 T HN 0.735 nan 8.240 nan 0.000 0.542 117 T N 3.624 118.376 114.554 0.330 0.000 2.993 117 T HA 0.530 4.879 4.350 -0.002 0.000 0.312 117 T C -3.135 171.707 174.700 0.237 0.000 1.115 117 T CA -2.040 60.197 62.100 0.228 0.000 1.027 117 T CB 2.119 71.079 68.868 0.154 0.000 1.116 117 T HN 0.243 nan 8.240 nan 0.000 0.464 118 P HA 0.365 nan 4.420 nan 0.000 0.274 118 P C -2.686 174.631 177.300 0.029 0.000 1.231 118 P CA -1.356 61.820 63.100 0.128 0.000 0.790 118 P CB 0.123 31.889 31.700 0.111 0.000 0.951 119 P HA 0.184 nan 4.420 nan 0.000 0.278 119 P C -0.576 176.662 177.300 -0.102 0.000 1.258 119 P CA -0.341 62.727 63.100 -0.054 0.000 0.811 119 P CB 0.809 32.391 31.700 -0.196 0.000 1.063 120 S N 0.036 115.641 115.700 -0.159 0.000 2.475 120 S HA 0.415 4.884 4.470 -0.002 0.000 0.298 120 S C -0.238 174.014 174.600 -0.579 0.000 1.119 120 S CA -0.586 57.401 58.200 -0.354 0.000 1.085 120 S CB 0.837 63.819 63.200 -0.364 0.000 1.028 120 S HN 0.195 nan 8.310 nan 0.000 0.489 121 V N 4.564 124.138 119.914 -0.566 0.000 2.378 121 V HA 0.445 4.564 4.120 -0.002 0.000 0.288 121 V C -1.460 174.393 176.094 -0.403 0.000 1.016 121 V CA -0.627 61.417 62.300 -0.426 0.000 0.840 121 V CB 0.537 32.228 31.823 -0.220 0.000 0.994 121 V HN 0.781 nan 8.190 nan 0.000 0.431 122 Y N 6.120 126.434 120.300 0.024 0.000 2.393 122 Y HA 0.591 5.140 4.550 -0.002 0.000 0.341 122 Y C -2.201 173.728 175.900 0.049 0.000 0.988 122 Y CA -3.350 54.771 58.100 0.036 0.000 1.078 122 Y CB 1.823 40.308 38.460 0.040 0.000 1.203 122 Y HN 0.409 nan 8.280 nan 0.000 0.453 123 P HA 0.292 nan 4.420 nan 0.000 0.278 123 P C -1.019 176.378 177.300 0.160 0.000 1.238 123 P CA -0.229 62.975 63.100 0.174 0.000 0.794 123 P CB 1.604 33.400 31.700 0.160 0.000 0.955 124 L N 2.213 123.521 121.223 0.143 0.000 2.318 124 L HA 0.650 4.988 4.340 -0.002 0.000 0.277 124 L C 0.261 177.148 176.870 0.029 0.000 1.008 124 L CA -0.630 54.264 54.840 0.091 0.000 0.846 124 L CB 1.459 43.574 42.059 0.094 0.000 1.220 124 L HN 0.398 nan 8.230 nan 0.000 0.423 125 A N 5.188 128.032 122.820 0.039 0.000 2.380 125 A HA 0.942 5.261 4.320 -0.002 0.000 0.315 125 A C -2.527 175.081 177.584 0.039 0.000 1.101 125 A CA -1.556 50.489 52.037 0.012 0.000 0.771 125 A CB 1.169 20.265 19.000 0.159 0.000 1.287 125 A HN 0.423 nan 8.150 nan 0.000 0.436 126 P HA 0.152 nan 4.420 nan 0.000 0.267 126 P C 0.531 177.882 177.300 0.085 0.000 1.200 126 P CA 0.366 63.500 63.100 0.058 0.000 0.772 126 P CB 0.372 32.120 31.700 0.080 0.000 0.855 127 G N 1.144 109.979 108.800 0.057 0.000 2.559 127 G HA2 0.116 4.075 3.960 -0.002 0.000 0.235 127 G HA3 0.116 4.075 3.960 -0.002 0.000 0.235 127 G C 1.253 176.191 174.900 0.063 0.000 1.266 127 G CA 0.012 45.143 45.100 0.052 0.000 0.847 127 G HN 0.562 nan 8.290 nan 0.000 0.583 128 S N 0.329 116.063 115.700 0.056 0.000 2.537 128 S HA 0.106 4.575 4.470 -0.002 0.000 0.240 128 S C 1.579 176.203 174.600 0.040 0.000 0.981 128 S CA 0.983 59.214 58.200 0.052 0.000 0.948 128 S CB 0.182 63.407 63.200 0.041 0.000 0.759 128 S HN 1.192 nan 8.310 nan 0.000 0.531 129 A N 0.084 122.925 122.820 0.035 0.000 2.606 129 A HA 0.810 5.129 4.320 -0.002 0.000 0.290 129 A C 0.600 178.200 177.584 0.027 0.000 1.174 129 A CA -0.009 52.044 52.037 0.027 0.000 0.958 129 A CB -0.030 18.982 19.000 0.020 0.000 1.194 129 A HN 0.663 nan 8.150 nan 0.000 0.526 130 A N 0.484 123.325 122.820 0.035 0.000 2.304 130 A HA 0.582 4.900 4.320 -0.002 0.000 0.301 130 A C 0.247 177.852 177.584 0.035 0.000 1.132 130 A CA -0.608 51.449 52.037 0.032 0.000 0.819 130 A CB 0.175 19.196 19.000 0.035 0.000 1.094 130 A HN 0.636 nan 8.150 nan 0.000 0.492 131 Q N 0.664 120.481 119.800 0.028 0.000 2.364 131 Q HA 0.436 4.775 4.340 -0.002 0.000 0.267 131 Q C -0.445 175.576 176.000 0.036 0.000 0.999 131 Q CA 0.314 56.134 55.803 0.028 0.000 0.886 131 Q CB 0.091 28.841 28.738 0.020 0.000 1.243 131 Q HN 0.432 nan 8.270 nan 0.000 0.415 132 T N 3.278 117.856 114.554 0.039 0.000 2.867 132 T HA 0.391 4.739 4.350 -0.002 0.000 0.282 132 T C -0.279 174.444 174.700 0.038 0.000 1.000 132 T CA -0.888 61.242 62.100 0.049 0.000 1.042 132 T CB 0.543 69.447 68.868 0.059 0.000 0.973 132 T HN 0.700 nan 8.240 nan 0.000 0.465 133 N N 0.822 119.545 118.700 0.039 0.000 2.938 133 N HA 0.256 4.995 4.740 -0.002 0.000 0.335 133 N C 1.401 176.930 175.510 0.031 0.000 1.358 133 N CA -0.706 52.361 53.050 0.029 0.000 0.812 133 N CB 0.336 38.836 38.487 0.021 0.000 1.233 133 N HN 0.477 nan 8.380 nan 0.000 0.593 134 S N -0.892 114.822 115.700 0.023 0.000 2.387 134 S HA 0.070 4.539 4.470 -0.002 0.000 0.226 134 S C 0.610 175.225 174.600 0.026 0.000 1.026 134 S CA 0.782 58.996 58.200 0.023 0.000 0.972 134 S CB -0.065 63.145 63.200 0.015 0.000 0.814 134 S HN 0.376 nan 8.310 nan 0.000 0.477 135 M N 1.266 120.878 119.600 0.020 0.000 2.644 135 M HA 0.589 5.068 4.480 -0.002 0.000 0.316 135 M C -0.744 175.566 176.300 0.016 0.000 1.200 135 M CA -0.713 54.595 55.300 0.014 0.000 0.944 135 M CB 1.392 33.991 32.600 -0.002 0.000 1.691 135 M HN 0.015 nan 8.290 nan 0.000 0.471 136 V N 0.957 120.872 119.914 0.001 0.000 2.760 136 V HA 0.643 4.761 4.120 -0.002 0.000 0.309 136 V C -0.971 175.055 176.094 -0.115 0.000 1.077 136 V CA -0.165 62.123 62.300 -0.019 0.000 0.910 136 V CB 2.402 34.262 31.823 0.062 0.000 1.008 136 V HN 0.945 nan 8.190 nan 0.000 0.424 137 T N 7.924 122.398 114.554 -0.134 0.000 2.797 137 T HA 0.668 5.017 4.350 -0.002 0.000 0.279 137 T C -0.454 174.088 174.700 -0.263 0.000 0.991 137 T CA -0.201 61.791 62.100 -0.180 0.000 0.979 137 T CB 0.993 69.805 68.868 -0.094 0.000 0.943 137 T HN 0.545 nan 8.240 nan 0.000 0.444 138 L N 1.676 122.676 121.223 -0.371 0.000 2.286 138 L HA 0.955 5.294 4.340 -0.002 0.000 0.265 138 L C 0.647 177.383 176.870 -0.224 0.000 1.012 138 L CA -1.027 53.577 54.840 -0.393 0.000 0.818 138 L CB 2.005 43.691 42.059 -0.621 0.000 1.337 138 L HN 0.774 nan 8.230 nan 0.000 0.438 139 G N -0.954 107.842 108.800 -0.007 0.000 2.708 139 G HA2 0.556 4.515 3.960 -0.002 0.000 0.289 139 G HA3 0.556 4.515 3.960 -0.002 0.000 0.289 139 G C -2.221 172.922 174.900 0.406 0.000 1.416 139 G CA -0.400 44.832 45.100 0.220 0.000 0.829 139 G HN 0.642 nan 8.290 nan 0.000 0.480 140 c N 0.646 119.481 118.600 0.391 0.000 2.516 140 c HA 0.699 5.268 4.570 -0.002 0.000 0.338 140 c C -1.147 173.047 174.090 0.173 0.000 1.132 140 c CA -0.734 55.730 56.329 0.224 0.000 1.310 140 c CB 0.154 42.695 42.510 0.052 0.000 1.898 140 c HN 0.826 nan 8.230 nan 0.000 0.452 141 L N 7.128 128.442 121.223 0.151 0.000 2.287 141 L HA 0.756 5.095 4.340 -0.002 0.000 0.287 141 L C -0.709 176.204 176.870 0.073 0.000 1.022 141 L CA 0.070 55.004 54.840 0.155 0.000 0.814 141 L CB 1.604 43.801 42.059 0.230 0.000 1.217 141 L HN 0.521 nan 8.230 nan 0.000 0.420 142 V N 5.866 125.823 119.914 0.071 0.000 2.275 142 V HA 0.447 4.566 4.120 -0.002 0.000 0.272 142 V C -0.015 176.170 176.094 0.153 0.000 1.028 142 V CA -0.649 61.659 62.300 0.014 0.000 0.810 142 V CB 0.791 32.587 31.823 -0.044 0.000 1.043 142 V HN 0.768 nan 8.190 nan 0.000 0.453 143 K N 2.997 123.451 120.400 0.090 0.000 2.203 143 K HA 0.659 4.977 4.320 -0.002 0.000 0.251 143 K C 0.751 177.438 176.600 0.145 0.000 0.944 143 K CA 0.122 56.502 56.287 0.155 0.000 0.829 143 K CB 1.737 34.343 32.500 0.177 0.000 1.125 143 K HN 0.864 nan 8.250 nan 0.000 0.430 144 G N 3.020 111.890 108.800 0.115 0.000 2.298 144 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 144 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 144 G C -0.775 174.188 174.900 0.105 0.000 1.075 144 G CA 1.002 46.144 45.100 0.070 0.000 0.960 144 G HN 0.647 nan 8.290 nan 0.000 0.502 145 Y N -2.215 118.105 120.300 0.034 0.000 2.587 145 Y HA 0.894 5.443 4.550 -0.002 0.000 0.337 145 Y C -0.499 175.535 175.900 0.223 0.000 1.065 145 Y CA -3.161 54.919 58.100 -0.033 0.000 1.126 145 Y CB 1.544 39.772 38.460 -0.386 0.000 1.279 145 Y HN 0.490 nan 8.280 nan 0.000 0.489 146 F N 2.798 122.880 119.950 0.221 0.000 2.669 146 F HA 0.596 5.122 4.527 -0.002 0.000 0.315 146 F C -3.074 172.992 175.800 0.442 0.000 1.109 146 F CA -1.819 56.369 58.000 0.314 0.000 1.028 146 F CB 2.278 41.361 39.000 0.140 0.000 1.287 146 F HN 0.479 nan 8.300 nan 0.000 0.452 147 P HA 0.286 nan 4.420 nan 0.000 0.325 147 P C -1.045 176.201 177.300 -0.090 0.000 1.298 147 P CA -0.270 62.293 63.100 -0.895 0.000 0.771 147 P CB 1.365 32.487 31.700 -0.964 0.000 1.389 148 E N 0.120 120.154 120.200 -0.275 0.000 2.374 148 E HA 0.262 4.611 4.350 -0.002 0.000 0.260 148 E C -1.735 174.816 176.600 -0.081 0.000 1.101 148 E CA -0.981 55.316 56.400 -0.172 0.000 0.907 148 E CB -0.062 29.416 29.700 -0.370 0.000 1.014 148 E HN 0.439 nan 8.360 nan 0.000 0.427 149 P HA 0.379 nan 4.420 nan 0.000 0.309 149 P C -1.017 176.270 177.300 -0.021 0.000 1.302 149 P CA -0.580 62.495 63.100 -0.042 0.000 0.835 149 P CB 1.374 33.037 31.700 -0.062 0.000 1.324 150 V N -3.811 116.035 119.914 -0.112 0.000 3.007 150 V HA 0.807 4.926 4.120 -0.002 0.000 0.311 150 V C -0.359 175.652 176.094 -0.139 0.000 1.120 150 V CA -0.760 61.424 62.300 -0.193 0.000 0.980 150 V CB 1.161 32.690 31.823 -0.491 0.000 1.033 150 V HN 0.792 nan 8.190 nan 0.000 0.429 151 T N -0.076 114.400 114.554 -0.130 0.000 2.856 151 T HA 0.853 5.202 4.350 -0.002 0.000 0.283 151 T C -0.741 173.877 174.700 -0.138 0.000 1.008 151 T CA -0.778 61.257 62.100 -0.107 0.000 0.997 151 T CB 1.683 70.498 68.868 -0.088 0.000 0.992 151 T HN 1.008 nan 8.240 nan 0.000 0.454 152 V N 3.043 122.879 119.914 -0.130 0.000 2.569 152 V HA 0.734 4.853 4.120 -0.002 0.000 0.301 152 V C 0.163 176.139 176.094 -0.196 0.000 1.044 152 V CA -0.635 61.547 62.300 -0.198 0.000 0.874 152 V CB 1.720 33.443 31.823 -0.167 0.000 1.002 152 V HN 1.358 nan 8.190 nan 0.000 0.424 153 T N 0.101 114.479 114.554 -0.293 0.000 2.864 153 T HA 0.771 5.120 4.350 -0.002 0.000 0.289 153 T C -1.496 172.954 174.700 -0.417 0.000 1.082 153 T CA -0.779 61.202 62.100 -0.197 0.000 1.009 153 T CB 2.067 70.886 68.868 -0.082 0.000 1.234 153 T HN 0.409 nan 8.240 nan 0.000 0.526 154 W N 0.620 121.906 121.300 -0.023 0.000 2.656 154 W HA 0.570 5.229 4.660 -0.002 0.000 0.327 154 W C -0.141 176.374 176.519 -0.007 0.000 1.041 154 W CA -0.377 56.958 57.345 -0.016 0.000 1.229 154 W CB 0.968 30.414 29.460 -0.024 0.000 1.397 154 W HN 0.814 nan 8.180 nan 0.000 0.479 155 N N 1.881 120.696 118.700 0.191 0.000 2.725 155 N HA -0.241 4.498 4.740 -0.002 0.000 0.251 155 N C 0.268 175.820 175.510 0.069 0.000 1.031 155 N CA 1.595 54.719 53.050 0.124 0.000 0.720 155 N CB -1.604 36.970 38.487 0.144 0.000 0.930 155 N HN 0.532 nan 8.380 nan 0.000 0.543 156 S N -2.853 112.862 115.700 0.025 0.000 3.445 156 S HA -0.179 4.290 4.470 -0.002 0.000 0.319 156 S C 1.424 176.033 174.600 0.015 0.000 1.209 156 S CA 1.892 60.094 58.200 0.004 0.000 0.934 156 S CB -1.468 61.736 63.200 0.006 0.000 0.999 156 S HN 1.638 nan 8.310 nan 0.000 0.582 157 G N -0.527 108.297 108.800 0.039 0.000 2.213 157 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.226 157 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.226 157 G C 0.951 175.881 174.900 0.051 0.000 0.992 157 G CA 0.827 45.952 45.100 0.043 0.000 0.632 157 G HN 1.565 nan 8.290 nan 0.000 0.511 158 S N -0.359 115.375 115.700 0.056 0.000 2.419 158 S HA 0.235 4.704 4.470 -0.002 0.000 0.233 158 S C 1.131 175.764 174.600 0.055 0.000 1.016 158 S CA 0.832 59.061 58.200 0.049 0.000 0.974 158 S CB 0.011 63.240 63.200 0.048 0.000 0.786 158 S HN 0.560 nan 8.310 nan 0.000 0.492 159 L N 2.717 123.994 121.223 0.088 0.000 2.272 159 L HA 0.362 4.701 4.340 -0.002 0.000 0.284 159 L C 0.870 177.785 176.870 0.075 0.000 1.045 159 L CA -0.270 54.615 54.840 0.075 0.000 0.842 159 L CB 1.318 43.442 42.059 0.109 0.000 1.224 159 L HN 0.426 nan 8.230 nan 0.000 0.430 160 S N -0.800 114.913 115.700 0.022 0.000 2.613 160 S HA 0.075 4.544 4.470 -0.002 0.000 0.235 160 S C 0.744 175.316 174.600 -0.047 0.000 1.073 160 S CA -0.148 58.056 58.200 0.007 0.000 0.899 160 S CB 0.373 63.575 63.200 0.003 0.000 0.818 160 S HN 0.527 nan 8.310 nan 0.000 0.484 161 S N 0.797 116.461 115.700 -0.059 0.000 2.584 161 S HA 0.612 5.081 4.470 -0.002 0.000 0.273 161 S C 1.151 175.672 174.600 -0.131 0.000 1.311 161 S CA 0.124 58.270 58.200 -0.090 0.000 1.034 161 S CB 0.585 63.746 63.200 -0.064 0.000 0.939 161 S HN 1.629 nan 8.310 nan 0.000 0.513 162 G N 0.441 109.138 108.800 -0.172 0.000 2.143 162 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.248 162 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.248 162 G C -0.108 174.628 174.900 -0.274 0.000 0.991 162 G CA 0.067 45.050 45.100 -0.195 0.000 0.689 162 G HN 1.115 nan 8.290 nan 0.000 0.522 163 V N 0.207 119.931 119.914 -0.316 0.000 2.483 163 V HA 0.707 4.826 4.120 -0.002 0.000 0.295 163 V C -0.023 175.823 176.094 -0.415 0.000 1.035 163 V CA -0.715 61.414 62.300 -0.284 0.000 0.896 163 V CB 1.737 33.498 31.823 -0.104 0.000 0.986 163 V HN 0.404 nan 8.190 nan 0.000 0.447 164 H N 1.048 120.034 119.070 -0.140 0.000 2.744 164 H HA 0.542 5.097 4.556 -0.002 0.000 0.339 164 H C -0.545 174.569 175.328 -0.356 0.000 1.004 164 H CA -0.348 55.515 56.048 -0.309 0.000 1.257 164 H CB 1.804 31.288 29.762 -0.464 0.000 1.552 164 H HN 0.616 nan 8.280 nan 0.000 0.522 165 T N 4.418 118.843 114.554 -0.214 0.000 2.772 165 T HA 0.290 4.639 4.350 -0.002 0.000 0.288 165 T C -0.473 174.099 174.700 -0.213 0.000 0.994 165 T CA -0.670 61.369 62.100 -0.102 0.000 0.951 165 T CB 0.099 68.978 68.868 0.017 0.000 0.933 165 T HN 0.228 nan 8.240 nan 0.000 0.447 166 F N 3.746 123.764 119.950 0.114 0.000 2.412 166 F HA 0.374 4.900 4.527 -0.002 0.000 0.348 166 F C -1.779 174.070 175.800 0.083 0.000 1.102 166 F CA -2.585 55.469 58.000 0.089 0.000 1.196 166 F CB -0.031 39.015 39.000 0.077 0.000 1.144 166 F HN 0.313 nan 8.300 nan 0.000 0.541 167 P HA 0.044 nan 4.420 nan 0.000 0.264 167 P C -0.634 176.775 177.300 0.182 0.000 1.183 167 P CA -0.026 63.166 63.100 0.155 0.000 0.763 167 P CB 0.409 32.187 31.700 0.129 0.000 0.807 168 A N 3.313 126.227 122.820 0.156 0.000 2.483 168 A HA 0.334 4.653 4.320 -0.002 0.000 0.238 168 A C -0.111 177.617 177.584 0.241 0.000 1.070 168 A CA 0.057 52.213 52.037 0.199 0.000 0.770 168 A CB 0.102 19.183 19.000 0.135 0.000 1.008 168 A HN 0.391 nan 8.150 nan 0.000 0.497 169 V N 2.760 122.829 119.914 0.258 0.000 2.604 169 V HA 0.377 4.496 4.120 -0.002 0.000 0.305 169 V C -0.423 175.760 176.094 0.148 0.000 1.043 169 V CA -0.589 61.831 62.300 0.199 0.000 0.888 169 V CB 1.526 33.414 31.823 0.108 0.000 0.995 169 V HN 0.841 nan 8.190 nan 0.000 0.429 170 L N 4.700 125.931 121.223 0.014 0.000 2.292 170 L HA 0.567 4.905 4.340 -0.002 0.000 0.284 170 L C -0.269 176.498 176.870 -0.172 0.000 1.065 170 L CA 0.673 55.328 54.840 -0.308 0.000 0.806 170 L CB 1.040 42.828 42.059 -0.452 0.000 1.175 170 L HN 0.746 nan 8.230 nan 0.000 0.431 171 Q N 3.508 123.194 119.800 -0.190 0.000 2.263 171 Q HA 0.335 4.674 4.340 -0.002 0.000 0.262 171 Q C -0.466 175.456 176.000 -0.131 0.000 0.984 171 Q CA -0.610 55.122 55.803 -0.117 0.000 0.813 171 Q CB 1.862 30.560 28.738 -0.068 0.000 1.299 171 Q HN 0.743 nan 8.270 nan 0.000 0.428 172 S N 2.716 118.345 115.700 -0.118 0.000 3.524 172 S HA -0.184 4.284 4.470 -0.002 0.000 0.377 172 S C -0.098 174.403 174.600 -0.164 0.000 0.949 172 S CA 1.165 59.295 58.200 -0.118 0.000 1.264 172 S CB -1.007 62.143 63.200 -0.083 0.000 0.918 172 S HN 0.983 nan 8.310 nan 0.000 0.517 173 D N -1.665 118.598 120.400 -0.229 0.000 3.046 173 D HA -0.194 4.445 4.640 -0.002 0.000 0.210 173 D C -0.162 175.945 176.300 -0.320 0.000 1.124 173 D CA 1.755 55.546 54.000 -0.348 0.000 0.986 173 D CB -0.992 39.606 40.800 -0.335 0.000 1.118 173 D HN 0.682 nan 8.370 nan 0.000 0.416 174 L N -0.195 120.886 121.223 -0.238 0.000 2.401 174 L HA 0.478 4.817 4.340 -0.002 0.000 0.266 174 L C -0.268 176.431 176.870 -0.287 0.000 0.991 174 L CA -1.038 53.699 54.840 -0.172 0.000 0.818 174 L CB 1.545 43.551 42.059 -0.089 0.000 1.321 174 L HN -0.222 nan 8.230 nan 0.000 0.413 175 Y N 0.424 120.524 120.300 -0.334 0.000 2.376 175 Y HA 0.541 5.090 4.550 -0.002 0.000 0.325 175 Y C 0.388 176.024 175.900 -0.441 0.000 1.199 175 Y CA -0.263 57.531 58.100 -0.510 0.000 1.206 175 Y CB 2.098 39.941 38.460 -1.029 0.000 1.229 175 Y HN 0.382 nan 8.280 nan 0.000 0.480 176 T N 4.299 118.879 114.554 0.044 0.000 2.921 176 T HA 0.601 4.950 4.350 -0.002 0.000 0.297 176 T C -1.516 173.322 174.700 0.230 0.000 1.013 176 T CA -0.667 61.523 62.100 0.151 0.000 0.990 176 T CB 1.117 70.046 68.868 0.102 0.000 1.023 176 T HN 0.570 nan 8.240 nan 0.000 0.447 177 L N 2.415 123.812 121.223 0.290 0.000 2.376 177 L HA 0.921 5.260 4.340 -0.002 0.000 0.258 177 L C -0.980 176.020 176.870 0.216 0.000 1.013 177 L CA -0.452 54.543 54.840 0.258 0.000 0.822 177 L CB 2.112 44.339 42.059 0.279 0.000 1.388 177 L HN 0.810 nan 8.230 nan 0.000 0.413 178 S N 1.188 117.044 115.700 0.261 0.000 2.618 178 S HA 0.813 5.282 4.470 -0.002 0.000 0.277 178 S C -1.028 173.838 174.600 0.444 0.000 1.138 178 S CA -0.667 57.702 58.200 0.282 0.000 0.844 178 S CB 1.768 65.082 63.200 0.190 0.000 1.127 178 S HN 0.748 nan 8.310 nan 0.000 0.474 179 S N 0.559 116.516 115.700 0.428 0.000 2.540 179 S HA 0.796 5.265 4.470 -0.002 0.000 0.275 179 S C -0.968 173.947 174.600 0.525 0.000 1.123 179 S CA -0.322 58.164 58.200 0.476 0.000 0.907 179 S CB 1.368 64.826 63.200 0.430 0.000 1.081 179 S HN 1.522 nan 8.310 nan 0.000 0.476 180 S N 2.264 118.192 115.700 0.380 0.000 2.566 180 S HA 0.909 5.378 4.470 -0.002 0.000 0.298 180 S C -0.892 173.584 174.600 -0.207 0.000 1.083 180 S CA -0.656 57.627 58.200 0.137 0.000 0.978 180 S CB 1.373 64.705 63.200 0.219 0.000 1.073 180 S HN 1.104 nan 8.310 nan 0.000 0.491 181 V N 0.067 119.656 119.914 -0.543 0.000 2.760 181 V HA 0.722 4.841 4.120 -0.002 0.000 0.309 181 V C -0.535 175.296 176.094 -0.438 0.000 1.077 181 V CA -0.677 61.202 62.300 -0.701 0.000 0.910 181 V CB 1.387 32.433 31.823 -1.294 0.000 1.008 181 V HN 0.966 nan 8.190 nan 0.000 0.424 182 T N 3.902 118.285 114.554 -0.285 0.000 2.792 182 T HA 0.762 5.111 4.350 -0.002 0.000 0.280 182 T C -0.226 174.380 174.700 -0.157 0.000 0.990 182 T CA -0.501 61.489 62.100 -0.184 0.000 0.960 182 T CB 1.541 70.353 68.868 -0.093 0.000 0.939 182 T HN 1.182 nan 8.240 nan 0.000 0.439 183 V N 1.358 121.197 119.914 -0.126 0.000 3.102 183 V HA 0.807 4.926 4.120 -0.002 0.000 0.312 183 V C -3.151 172.939 176.094 -0.008 0.000 1.135 183 V CA -3.436 58.826 62.300 -0.063 0.000 1.022 183 V CB 1.746 33.540 31.823 -0.047 0.000 1.056 183 V HN 0.454 nan 8.190 nan 0.000 0.436 184 P HA 0.247 nan 4.420 nan 0.000 0.268 184 P C 0.730 178.073 177.300 0.072 0.000 1.205 184 P CA 0.274 63.394 63.100 0.033 0.000 0.771 184 P CB 0.813 32.530 31.700 0.028 0.000 0.858 185 S N 0.869 116.613 115.700 0.073 0.000 2.469 185 S HA -0.123 4.346 4.470 -0.002 0.000 0.238 185 S C 1.588 176.243 174.600 0.092 0.000 0.998 185 S CA 1.564 59.829 58.200 0.108 0.000 0.957 185 S CB -0.709 62.540 63.200 0.082 0.000 0.764 185 S HN 0.640 nan 8.310 nan 0.000 0.514 186 S N 0.810 116.547 115.700 0.062 0.000 2.603 186 S HA -0.003 4.466 4.470 -0.002 0.000 0.220 186 S C 1.597 176.226 174.600 0.049 0.000 0.967 186 S CA 0.760 58.986 58.200 0.042 0.000 0.920 186 S CB -0.394 62.823 63.200 0.028 0.000 0.773 186 S HN 0.652 nan 8.310 nan 0.000 0.529 187 T N -3.794 110.811 114.554 0.085 0.000 3.018 187 T HA 0.233 4.582 4.350 -0.002 0.000 0.246 187 T C -0.105 174.693 174.700 0.164 0.000 1.026 187 T CA -0.427 61.733 62.100 0.100 0.000 1.081 187 T CB -0.275 68.650 68.868 0.095 0.000 0.970 187 T HN 0.523 nan 8.240 nan 0.000 0.475 188 W N 3.046 124.345 121.300 -0.002 0.000 2.819 188 W HA 0.567 5.226 4.660 -0.002 0.000 0.337 188 W C -2.421 174.102 176.519 0.006 0.000 1.077 188 W CA -2.411 54.937 57.345 0.005 0.000 1.226 188 W CB 2.218 31.677 29.460 -0.001 0.000 1.419 188 W HN -0.201 nan 8.180 nan 0.000 0.502 189 P HA -0.046 nan 4.420 nan 0.000 0.253 189 P C 1.050 178.066 177.300 -0.473 0.000 1.260 189 P CA 0.894 63.239 63.100 -1.259 0.000 0.800 189 P CB 0.208 31.036 31.700 -1.454 0.000 1.162 190 S N -0.732 114.826 115.700 -0.236 0.000 2.399 190 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 190 S C 0.771 175.338 174.600 -0.055 0.000 1.022 190 S CA 0.655 58.785 58.200 -0.117 0.000 0.983 190 S CB -0.647 62.515 63.200 -0.063 0.000 0.803 190 S HN 0.271 nan 8.310 nan 0.000 0.480 191 E N 1.421 121.618 120.200 -0.005 0.000 2.183 191 E HA 0.410 4.759 4.350 -0.002 0.000 0.271 191 E C -0.451 176.225 176.600 0.127 0.000 0.919 191 E CA -0.526 55.909 56.400 0.059 0.000 0.781 191 E CB 1.737 31.487 29.700 0.083 0.000 1.140 191 E HN 0.311 nan 8.360 nan 0.000 0.402 192 T N 0.034 114.663 114.554 0.126 0.000 2.907 192 T HA 0.301 4.650 4.350 -0.002 0.000 0.298 192 T C -0.333 174.520 174.700 0.255 0.000 1.017 192 T CA -0.457 61.759 62.100 0.194 0.000 1.118 192 T CB 0.485 69.434 68.868 0.135 0.000 0.948 192 T HN 0.126 nan 8.240 nan 0.000 0.531 193 V N 4.581 124.703 119.914 0.348 0.000 2.525 193 V HA 0.695 4.814 4.120 -0.002 0.000 0.299 193 V C 0.230 176.526 176.094 0.338 0.000 1.034 193 V CA -0.597 61.892 62.300 0.315 0.000 0.863 193 V CB 1.809 33.763 31.823 0.218 0.000 0.999 193 V HN 1.252 nan 8.190 nan 0.000 0.423 194 T N 2.660 117.404 114.554 0.317 0.000 2.912 194 T HA 0.511 4.859 4.350 -0.002 0.000 0.299 194 T C -0.376 174.317 174.700 -0.011 0.000 1.052 194 T CA -0.636 61.574 62.100 0.184 0.000 0.996 194 T CB 1.369 70.291 68.868 0.090 0.000 1.070 194 T HN 1.028 nan 8.240 nan 0.000 0.465 195 c N 3.873 122.251 118.600 -0.370 0.000 2.330 195 c HA 0.726 5.295 4.570 -0.002 0.000 0.344 195 c C -0.033 173.772 174.090 -0.476 0.000 1.273 195 c CA -1.024 54.746 56.329 -0.932 0.000 1.879 195 c CB -0.504 41.131 42.510 -1.458 0.000 2.376 195 c HN 0.852 nan 8.230 nan 0.000 0.534 196 N N 2.511 120.953 118.700 -0.430 0.000 2.437 196 N HA 0.483 5.222 4.740 -0.002 0.000 0.259 196 N C -0.608 174.747 175.510 -0.259 0.000 0.983 196 N CA -0.145 52.753 53.050 -0.254 0.000 0.937 196 N CB 2.031 40.413 38.487 -0.174 0.000 1.122 196 N HN 0.877 nan 8.380 nan 0.000 0.499 197 V N 0.180 119.967 119.914 -0.211 0.000 2.680 197 V HA 0.951 5.070 4.120 -0.002 0.000 0.309 197 V C -0.950 175.057 176.094 -0.144 0.000 1.052 197 V CA -0.634 61.549 62.300 -0.196 0.000 0.908 197 V CB 1.505 33.198 31.823 -0.217 0.000 1.001 197 V HN 0.707 nan 8.190 nan 0.000 0.431 198 A N 4.195 126.936 122.820 -0.131 0.000 2.449 198 A HA 0.717 5.036 4.320 -0.002 0.000 0.302 198 A C -1.031 176.514 177.584 -0.064 0.000 1.048 198 A CA -0.557 51.426 52.037 -0.089 0.000 0.708 198 A CB 1.370 20.321 19.000 -0.081 0.000 1.274 198 A HN 1.280 nan 8.150 nan 0.000 0.410 199 H N 3.916 122.889 119.070 -0.161 0.000 2.791 199 H HA 0.286 4.841 4.556 -0.002 0.000 0.272 199 H C -2.274 172.996 175.328 -0.097 0.000 1.188 199 H CA -1.916 54.030 56.048 -0.169 0.000 1.436 199 H CB 1.543 31.198 29.762 -0.179 0.000 1.467 199 H HN 0.357 nan 8.280 nan 0.000 0.500 200 P HA -0.219 nan 4.420 nan 0.000 0.216 200 P C 1.419 178.545 177.300 -0.291 0.000 1.154 200 P CA 2.155 65.122 63.100 -0.221 0.000 0.865 200 P CB 0.204 31.805 31.700 -0.164 0.000 0.789 201 A N -0.369 122.141 122.820 -0.516 0.000 1.978 201 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 201 A C 2.091 179.538 177.584 -0.228 0.000 1.170 201 A CA 2.346 54.156 52.037 -0.379 0.000 0.636 201 A CB -1.286 17.463 19.000 -0.419 0.000 0.810 201 A HN 0.379 nan 8.150 nan 0.000 0.448 202 S N -2.731 112.828 115.700 -0.236 0.000 2.578 202 S HA 0.319 4.788 4.470 -0.002 0.000 0.231 202 S C 0.558 175.153 174.600 -0.007 0.000 0.994 202 S CA 0.721 58.922 58.200 0.000 0.000 0.956 202 S CB -0.106 63.215 63.200 0.202 0.000 0.870 202 S HN 0.708 nan 8.310 nan 0.000 0.494 203 S N 1.096 116.758 115.700 -0.063 0.000 3.587 203 S HA -0.143 4.326 4.470 -0.002 0.000 0.337 203 S C 0.247 174.837 174.600 -0.017 0.000 1.119 203 S CA 1.037 59.212 58.200 -0.042 0.000 0.976 203 S CB -2.343 60.840 63.200 -0.028 0.000 0.922 203 S HN 0.784 nan 8.310 nan 0.000 0.503 204 T N 2.208 116.765 114.554 0.005 0.000 2.851 204 T HA 0.433 4.782 4.350 -0.002 0.000 0.298 204 T C 0.111 174.799 174.700 -0.021 0.000 0.977 204 T CA -0.025 62.082 62.100 0.011 0.000 1.126 204 T CB 1.055 69.951 68.868 0.047 0.000 0.916 204 T HN 0.375 nan 8.240 nan 0.000 0.529 205 K N 2.543 122.923 120.400 -0.033 0.000 2.615 205 K HA 0.560 4.878 4.320 -0.002 0.000 0.249 205 K C -1.588 174.980 176.600 -0.052 0.000 0.977 205 K CA -0.730 55.528 56.287 -0.049 0.000 0.833 205 K CB 1.413 33.888 32.500 -0.042 0.000 1.208 205 K HN 0.460 nan 8.250 nan 0.000 0.443 206 V N 1.794 121.665 119.914 -0.073 0.000 2.760 206 V HA 0.575 4.694 4.120 -0.002 0.000 0.309 206 V C -1.736 174.306 176.094 -0.086 0.000 1.077 206 V CA -0.507 61.752 62.300 -0.069 0.000 0.910 206 V CB 2.015 33.793 31.823 -0.075 0.000 1.008 206 V HN 0.775 nan 8.190 nan 0.000 0.424 207 D N 4.578 124.940 120.400 -0.063 0.000 2.472 207 D HA 0.310 4.949 4.640 -0.002 0.000 0.234 207 D C -0.616 175.659 176.300 -0.043 0.000 1.088 207 D CA -0.280 53.680 54.000 -0.067 0.000 0.882 207 D CB 1.826 42.602 40.800 -0.041 0.000 1.037 207 D HN 0.601 nan 8.370 nan 0.000 0.520 208 K N 2.163 122.525 120.400 -0.063 0.000 2.267 208 K HA 0.106 4.425 4.320 -0.002 0.000 0.282 208 K C -0.149 176.472 176.600 0.035 0.000 1.078 208 K CA -0.570 55.708 56.287 -0.014 0.000 0.903 208 K CB 0.590 33.074 32.500 -0.027 0.000 1.111 208 K HN 0.062 nan 8.250 nan 0.000 0.475 209 K N 5.532 125.979 120.400 0.078 0.000 2.322 209 K HA 0.147 4.466 4.320 -0.002 0.000 0.283 209 K C -0.370 176.345 176.600 0.193 0.000 1.042 209 K CA -0.546 55.824 56.287 0.138 0.000 0.958 209 K CB 0.488 33.062 32.500 0.124 0.000 0.984 209 K HN 0.509 nan 8.250 nan 0.000 0.473 210 I N 5.435 126.171 120.570 0.277 0.000 2.337 210 I HA 0.137 4.306 4.170 -0.002 0.000 0.291 210 I C -0.051 176.365 176.117 0.498 0.000 1.046 210 I CA -0.421 61.071 61.300 0.320 0.000 1.324 210 I CB 0.706 38.835 38.000 0.215 0.000 1.409 210 I HN 0.319 nan 8.210 nan 0.000 0.494 211 V N 8.648 128.796 119.914 0.390 0.000 2.680 211 V HA 0.422 4.540 4.120 -0.002 0.000 0.309 211 V C -2.068 174.232 176.094 0.343 0.000 1.052 211 V CA -1.772 60.724 62.300 0.326 0.000 0.908 211 V CB 2.186 34.108 31.823 0.163 0.000 1.001 211 V HN 0.595 nan 8.190 nan 0.000 0.431 212 P HA 0.191 nan 4.420 nan 0.000 0.265 212 P C -0.120 177.259 177.300 0.132 0.000 1.187 212 P CA 0.033 63.233 63.100 0.165 0.000 0.766 212 P CB 0.458 32.109 31.700 -0.082 0.000 0.820 213 R N 0.000 120.584 120.500 0.140 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.352 30.300 0.087 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535