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 2hgr_1_G DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVcRL cRREGVKLYL KGERcYSPKc AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.931 174.900 0.052 0.000 0.946 2 G CA 0.000 45.121 45.100 0.035 0.000 0.502 3 R N 0.772 121.319 120.500 0.079 0.000 3.717 3 R HA -0.105 4.235 4.340 -0.000 0.000 0.139 3 R C 0.133 176.554 176.300 0.201 0.000 0.515 3 R CA 0.611 56.785 56.100 0.123 0.000 0.747 3 R CB -1.574 28.790 30.300 0.106 0.000 1.364 3 R HN 0.760 nan 8.270 nan 0.000 0.466 4 Y N -1.363 118.960 120.300 0.039 0.000 2.543 4 Y HA -0.357 4.193 4.550 -0.000 0.000 0.026 4 Y C -0.478 175.440 175.900 0.029 0.000 1.737 4 Y CA 0.641 58.763 58.100 0.036 0.000 1.393 4 Y CB 0.033 38.516 38.460 0.038 0.000 2.040 4 Y HN 0.338 nan 8.280 nan 0.000 0.260 5 I N 3.421 123.645 120.570 -0.576 0.000 3.467 5 I HA 0.884 5.054 4.170 -0.000 0.000 0.314 5 I C 0.656 176.324 176.117 -0.748 0.000 1.177 5 I CA -1.000 60.130 61.300 -0.283 0.000 0.943 5 I CB 2.232 40.130 38.000 -0.170 0.000 1.338 5 I HN 1.218 nan 8.210 nan 0.000 0.482 6 G N 1.877 110.507 108.800 -0.283 0.000 2.617 6 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 6 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 6 G C -3.051 171.921 174.900 0.121 0.000 1.214 6 G CA -1.123 43.848 45.100 -0.215 0.000 0.796 6 G HN 0.509 nan 8.290 nan 0.000 0.654 7 P HA 0.148 nan 4.420 nan 0.000 0.255 7 P C 1.032 178.470 177.300 0.231 0.000 1.173 7 P CA 0.305 63.492 63.100 0.145 0.000 0.780 7 P CB 0.801 32.559 31.700 0.097 0.000 0.758 8 V N 3.398 123.424 119.914 0.187 0.000 2.795 8 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 8 V C 2.483 178.614 176.094 0.061 0.000 1.069 8 V CA 1.087 63.456 62.300 0.116 0.000 1.089 8 V CB -0.794 31.074 31.823 0.075 0.000 0.756 8 V HN 0.539 nan 8.190 nan 0.000 0.471 9 c N 1.027 119.667 118.600 0.067 0.000 2.485 9 c HA -0.018 4.552 4.570 -0.000 0.000 0.283 9 c C 2.871 176.992 174.090 0.051 0.000 1.478 9 c CA 0.644 57.007 56.329 0.056 0.000 1.741 9 c CB -1.460 41.085 42.510 0.059 0.000 1.675 9 c HN 0.447 nan 8.230 nan 0.000 0.573 10 R N 1.007 121.547 120.500 0.067 0.000 2.075 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 10 R C 1.906 178.240 176.300 0.056 0.000 1.126 10 R CA 1.777 57.921 56.100 0.072 0.000 0.963 10 R CB -0.734 29.627 30.300 0.102 0.000 0.858 10 R HN 0.525 nan 8.270 nan 0.000 0.435 11 L N -0.125 121.121 121.223 0.039 0.000 2.109 11 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 11 L C 2.813 179.686 176.870 0.005 0.000 1.086 11 L CA 0.978 55.822 54.840 0.007 0.000 0.760 11 L CB -0.903 41.127 42.059 -0.048 0.000 0.910 11 L HN 0.147 nan 8.230 nan 0.000 0.437 12 c N 0.590 119.199 118.600 0.015 0.000 2.318 12 c HA -0.239 4.331 4.570 -0.000 0.000 0.272 12 c C 3.018 177.103 174.090 -0.009 0.000 1.156 12 c CA 0.999 57.334 56.329 0.009 0.000 1.783 12 c CB -1.138 41.390 42.510 0.030 0.000 2.023 12 c HN 0.489 nan 8.230 nan 0.000 0.437 13 R N 0.948 121.453 120.500 0.007 0.000 2.082 13 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 13 R C 2.246 178.565 176.300 0.031 0.000 1.136 13 R CA 2.011 58.121 56.100 0.016 0.000 0.935 13 R CB -0.932 29.398 30.300 0.050 0.000 0.842 13 R HN 0.645 nan 8.270 nan 0.000 0.430 14 R N 1.700 122.223 120.500 0.038 0.000 2.143 14 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 14 R C 1.905 178.217 176.300 0.021 0.000 1.126 14 R CA 2.490 58.613 56.100 0.037 0.000 0.927 14 R CB -0.851 29.470 30.300 0.035 0.000 0.860 14 R HN 0.254 nan 8.270 nan 0.000 0.433 15 E N -1.147 119.053 120.200 -0.000 0.000 2.140 15 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 15 E C 1.057 177.639 176.600 -0.030 0.000 0.973 15 E CA 1.432 57.823 56.400 -0.015 0.000 0.829 15 E CB 0.260 29.942 29.700 -0.030 0.000 0.781 15 E HN 0.604 nan 8.360 nan 0.000 0.466 16 G N -0.206 108.569 108.800 -0.042 0.000 4.045 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 16 G C 0.009 174.841 174.900 -0.112 0.000 1.772 16 G CA -0.195 44.864 45.100 -0.067 0.000 1.264 16 G HN 0.304 nan 8.290 nan 0.000 0.609 17 V N 3.489 123.332 119.914 -0.117 0.000 3.105 17 V HA 0.013 4.133 4.120 -0.000 0.000 0.243 17 V C 1.244 177.200 176.094 -0.230 0.000 0.948 17 V CA 1.949 64.151 62.300 -0.163 0.000 1.134 17 V CB -1.482 30.266 31.823 -0.125 0.000 0.833 17 V HN 0.666 nan 8.190 nan 0.000 0.480 18 K N 3.350 123.550 120.400 -0.334 0.000 4.219 18 K HA -0.209 4.111 4.320 -0.000 0.000 0.459 18 K C 0.433 176.885 176.600 -0.247 0.000 1.025 18 K CA 0.381 56.359 56.287 -0.515 0.000 0.929 18 K CB -0.145 31.556 32.500 -1.331 0.000 1.918 18 K HN 0.604 nan 8.250 nan 0.000 0.276 19 L N 4.484 125.684 121.223 -0.039 0.000 2.984 19 L HA 0.052 4.392 4.340 -0.000 0.000 0.246 19 L C 1.408 178.415 176.870 0.228 0.000 1.268 19 L CA -0.565 54.334 54.840 0.099 0.000 1.054 19 L CB -0.357 41.715 42.059 0.020 0.000 1.393 19 L HN 0.633 nan 8.230 nan 0.000 0.532 20 Y N -0.853 119.435 120.300 -0.021 0.000 2.298 20 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 20 Y C 1.866 177.812 175.900 0.078 0.000 1.164 20 Y CA 0.059 58.175 58.100 0.026 0.000 1.229 20 Y CB -1.541 36.898 38.460 -0.034 0.000 0.977 20 Y HN 0.175 nan 8.280 nan 0.000 0.538 21 L N 0.764 122.257 121.223 0.451 0.000 2.435 21 L HA -0.373 3.967 4.340 -0.000 0.000 0.220 21 L C 2.612 179.475 176.870 -0.012 0.000 1.108 21 L CA 2.068 56.962 54.840 0.091 0.000 0.786 21 L CB -0.960 41.182 42.059 0.140 0.000 0.894 21 L HN 0.290 nan 8.230 nan 0.000 0.442 22 K N 0.273 120.701 120.400 0.048 0.000 2.077 22 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 22 K C 1.560 178.140 176.600 -0.033 0.000 1.051 22 K CA 2.054 58.352 56.287 0.018 0.000 0.929 22 K CB -0.168 32.365 32.500 0.055 0.000 0.715 22 K HN 0.478 nan 8.250 nan 0.000 0.451 23 G N -1.569 107.204 108.800 -0.046 0.000 3.246 23 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 23 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 23 G C 0.684 175.481 174.900 -0.171 0.000 0.978 23 G CA 0.371 45.407 45.100 -0.106 0.000 0.825 23 G HN 0.329 nan 8.290 nan 0.000 0.546 24 E N -0.513 119.617 120.200 -0.116 0.000 2.932 24 E HA 0.065 4.415 4.350 -0.000 0.000 0.275 24 E C 1.294 177.884 176.600 -0.016 0.000 1.151 24 E CA 0.271 56.544 56.400 -0.212 0.000 1.978 24 E CB -0.510 29.097 29.700 -0.156 0.000 2.499 24 E HN 0.097 nan 8.360 nan 0.000 1.028 25 R N 1.143 121.671 120.500 0.048 0.000 2.312 25 R HA 0.157 4.497 4.340 -0.000 0.000 0.205 25 R C 1.834 178.215 176.300 0.135 0.000 0.904 25 R CA 0.847 57.005 56.100 0.096 0.000 1.052 25 R CB -0.433 29.896 30.300 0.049 0.000 1.014 25 R HN 0.311 nan 8.270 nan 0.000 0.503 26 c N 0.177 118.868 118.600 0.151 0.000 2.539 26 c HA 0.108 4.678 4.570 -0.000 0.000 0.268 26 c C 1.987 176.243 174.090 0.278 0.000 1.395 26 c CA -0.164 56.260 56.329 0.159 0.000 1.757 26 c CB -1.097 41.493 42.510 0.133 0.000 1.851 26 c HN 0.580 nan 8.230 nan 0.000 0.545 27 Y N 1.184 121.571 120.300 0.144 0.000 2.284 27 Y HA 0.322 4.872 4.550 0.000 0.000 0.293 27 Y C 1.261 177.268 175.900 0.179 0.000 1.140 27 Y CA 0.720 58.952 58.100 0.220 0.000 1.153 27 Y CB 0.033 38.453 38.460 -0.066 0.000 1.114 27 Y HN 0.181 nan 8.280 nan 0.000 0.521 28 S N 2.679 118.658 115.700 0.464 0.000 2.429 28 S HA 0.263 4.733 4.470 -0.000 0.000 0.302 28 S C -2.473 172.215 174.600 0.147 0.000 1.115 28 S CA -1.047 57.327 58.200 0.289 0.000 1.095 28 S CB 1.102 64.441 63.200 0.232 0.000 0.987 28 S HN 0.234 nan 8.310 nan 0.000 0.474 29 P HA -0.189 nan 4.420 nan 0.000 0.014 29 P C -0.613 176.712 177.300 0.042 0.000 0.585 29 P CA 1.248 64.382 63.100 0.056 0.000 1.035 29 P CB -0.641 31.087 31.700 0.046 0.000 1.909 30 K N -1.725 118.704 120.400 0.048 0.000 2.643 30 K HA 0.285 4.605 4.320 -0.000 0.000 0.203 30 K C -1.084 175.537 176.600 0.034 0.000 1.626 30 K CA -0.064 56.242 56.287 0.031 0.000 0.702 30 K CB -0.261 32.256 32.500 0.029 0.000 1.341 30 K HN 0.242 nan 8.250 nan 0.000 0.411 31 c N -0.635 117.978 118.600 0.022 0.000 2.993 31 c HA 0.674 5.244 4.570 -0.000 0.000 0.298 31 c C 1.319 175.402 174.090 -0.012 0.000 0.906 31 c CA 0.199 56.541 56.329 0.022 0.000 1.090 31 c CB -0.626 41.922 42.510 0.064 0.000 1.656 31 c HN 0.971 nan 8.230 nan 0.000 0.648 32 A N 4.346 127.134 122.820 -0.053 0.000 2.072 32 A HA -0.403 3.917 4.320 -0.000 0.000 0.230 32 A C 1.897 179.417 177.584 -0.106 0.000 0.398 32 A CA 2.860 54.836 52.037 -0.102 0.000 1.102 32 A CB -2.026 16.927 19.000 -0.079 0.000 1.440 32 A HN 1.573 nan 8.150 nan 0.000 0.705 33 M N -1.451 118.096 119.600 -0.088 0.000 2.149 33 M HA 0.036 4.516 4.480 -0.000 0.000 0.261 33 M C 0.833 177.077 176.300 -0.092 0.000 1.064 33 M CA 2.053 57.280 55.300 -0.122 0.000 1.102 33 M CB -1.069 31.443 32.600 -0.146 0.000 1.369 33 M HN 0.601 nan 8.290 nan 0.000 0.408 34 E N 0.943 121.107 120.200 -0.061 0.000 2.248 34 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 34 E C -0.493 176.071 176.600 -0.060 0.000 0.877 34 E CA -0.223 56.149 56.400 -0.047 0.000 0.759 34 E CB 1.831 31.525 29.700 -0.010 0.000 1.182 34 E HN 0.224 nan 8.360 nan 0.000 0.418 35 R N 1.485 121.940 120.500 -0.074 0.000 4.133 35 R HA -0.154 4.186 4.340 -0.000 0.000 0.349 35 R C -0.408 175.784 176.300 -0.180 0.000 0.241 35 R CA 0.274 56.319 56.100 -0.092 0.000 1.141 35 R CB -0.884 29.380 30.300 -0.059 0.000 1.167 35 R HN 0.798 nan 8.270 nan 0.000 0.475 36 R N 1.272 121.628 120.500 -0.240 0.000 4.359 36 R HA -0.191 4.149 4.340 -0.000 0.000 0.127 36 R C -1.504 174.417 176.300 -0.630 0.000 0.255 36 R CA 0.217 55.979 56.100 -0.564 0.000 0.809 36 R CB -0.324 29.738 30.300 -0.398 0.000 1.165 36 R HN 0.271 nan 8.270 nan 0.000 0.350 37 P HA -0.209 nan 4.420 nan 0.000 0.214 37 P C -0.111 177.015 177.300 -0.291 0.000 1.163 37 P CA 1.219 64.127 63.100 -0.320 0.000 0.889 37 P CB -0.130 31.448 31.700 -0.203 0.000 0.790 38 Y N -0.615 119.682 120.300 -0.005 0.000 2.812 38 Y HA 0.105 4.655 4.550 -0.000 0.000 0.348 38 Y C -1.989 173.912 175.900 0.003 0.000 1.274 38 Y CA -3.889 54.211 58.100 -0.000 0.000 1.489 38 Y CB -2.402 36.062 38.460 0.006 0.000 1.348 38 Y HN 0.047 nan 8.280 nan 0.000 0.646 39 P HA 0.041 nan 4.420 nan 0.000 0.273 39 P C -2.494 174.945 177.300 0.233 0.000 1.258 39 P CA -0.663 62.543 63.100 0.177 0.000 0.802 39 P CB 0.215 31.981 31.700 0.110 0.000 1.040 40 P HA 0.306 nan 4.420 nan 0.000 0.338 40 P C 0.092 177.424 177.300 0.054 0.000 1.308 40 P CA 0.275 63.443 63.100 0.114 0.000 0.753 40 P CB 0.145 31.895 31.700 0.084 0.000 1.579 41 G N -0.924 107.888 108.800 0.021 0.000 2.662 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 41 G C 0.454 175.294 174.900 -0.099 0.000 1.271 41 G CA 0.182 45.263 45.100 -0.031 0.000 0.816 41 G HN 0.651 nan 8.290 nan 0.000 0.608 42 Q N -0.749 118.925 119.800 -0.211 0.000 2.488 42 Q HA -0.013 4.327 4.340 -0.000 0.000 0.211 42 Q C 1.153 176.830 176.000 -0.538 0.000 0.967 42 Q CA 1.804 57.371 55.803 -0.392 0.000 0.926 42 Q CB -0.030 28.381 28.738 -0.545 0.000 0.992 42 Q HN 0.737 nan 8.270 nan 0.000 0.506 43 H N -2.974 116.069 119.070 -0.045 0.000 3.650 43 H HA 0.188 4.744 4.556 -0.000 0.000 0.260 43 H C 1.219 176.497 175.328 -0.083 0.000 1.194 43 H CA 0.499 56.509 56.048 -0.063 0.000 1.135 43 H CB 0.294 30.033 29.762 -0.039 0.000 1.612 43 H HN 0.276 nan 8.280 nan 0.000 0.703 44 G N 0.620 109.421 108.800 0.002 0.000 2.740 44 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.208 44 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.208 44 G C 1.122 175.938 174.900 -0.139 0.000 1.148 44 G CA 0.370 45.462 45.100 -0.014 0.000 0.795 44 G HN 0.324 nan 8.290 nan 0.000 0.526 45 Q N -0.815 118.842 119.800 -0.238 0.000 2.179 45 Q HA 0.195 4.535 4.340 -0.000 0.000 0.213 45 Q C 0.586 176.428 176.000 -0.263 0.000 0.833 45 Q CA -0.108 55.379 55.803 -0.526 0.000 0.990 45 Q CB 0.265 28.652 28.738 -0.586 0.000 1.132 45 Q HN 0.317 nan 8.270 nan 0.000 0.493 46 K N 0.242 120.573 120.400 -0.114 0.000 2.288 46 K HA 0.386 4.706 4.320 -0.000 0.000 0.234 46 K C -0.055 176.521 176.600 -0.039 0.000 1.037 46 K CA -0.878 55.372 56.287 -0.062 0.000 0.914 46 K CB 1.135 33.613 32.500 -0.037 0.000 1.197 46 K HN 0.103 nan 8.250 nan 0.000 0.471 47 R N -0.171 120.312 120.500 -0.027 0.000 2.980 47 R HA 0.293 4.633 4.340 -0.000 0.000 0.285 47 R C -0.577 175.722 176.300 -0.002 0.000 1.072 47 R CA -0.124 55.970 56.100 -0.011 0.000 1.203 47 R CB 0.077 30.369 30.300 -0.013 0.000 1.163 47 R HN 0.498 nan 8.270 nan 0.000 0.545 48 A N 0.464 123.288 122.820 0.006 0.000 2.414 48 A HA 0.554 4.874 4.320 -0.000 0.000 0.306 48 A C -0.702 176.887 177.584 0.008 0.000 1.054 48 A CA -1.137 50.907 52.037 0.011 0.000 0.724 48 A CB 1.436 20.448 19.000 0.020 0.000 1.267 48 A HN 0.763 nan 8.150 nan 0.000 0.418 49 R N 0.443 120.948 120.500 0.009 0.000 2.519 49 R HA 0.481 4.821 4.340 -0.000 0.000 0.244 49 R C 0.698 177.003 176.300 0.009 0.000 1.241 49 R CA -0.850 55.254 56.100 0.007 0.000 1.120 49 R CB 0.319 30.623 30.300 0.006 0.000 1.333 49 R HN 0.718 nan 8.270 nan 0.000 0.587 50 R N 1.826 122.331 120.500 0.008 0.000 2.738 50 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 50 R C -2.200 174.108 176.300 0.013 0.000 1.062 50 R CA -0.873 55.232 56.100 0.008 0.000 1.158 50 R CB 0.152 30.456 30.300 0.007 0.000 1.046 50 R HN 0.537 nan 8.270 nan 0.000 0.493 51 P HA 0.180 nan 4.420 nan 0.000 0.304 51 P C -0.910 176.402 177.300 0.021 0.000 1.406 51 P CA -0.610 62.499 63.100 0.017 0.000 0.948 51 P CB 1.451 33.155 31.700 0.007 0.000 0.972 52 S N 2.056 117.779 115.700 0.039 0.000 2.559 52 S HA -0.045 4.425 4.470 -0.000 0.000 0.282 52 S C 0.757 175.380 174.600 0.038 0.000 1.336 52 S CA 0.275 58.506 58.200 0.053 0.000 1.037 52 S CB 0.192 63.453 63.200 0.101 0.000 0.853 52 S HN 0.324 nan 8.310 nan 0.000 0.523 53 D N 0.395 120.816 120.400 0.034 0.000 2.221 53 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 53 D C 1.248 177.532 176.300 -0.027 0.000 0.982 53 D CA 1.545 55.550 54.000 0.008 0.000 0.857 53 D CB -0.293 40.516 40.800 0.016 0.000 0.934 53 D HN 0.706 nan 8.370 nan 0.000 0.475 54 Y N 1.430 121.697 120.300 -0.055 0.000 2.084 54 Y HA -0.154 4.396 4.550 -0.000 0.000 0.279 54 Y C 2.392 178.263 175.900 -0.048 0.000 1.119 54 Y CA 1.653 59.696 58.100 -0.096 0.000 1.101 54 Y CB -0.883 37.507 38.460 -0.116 0.000 0.989 54 Y HN -0.040 nan 8.280 nan 0.000 0.484 55 A N -0.067 122.730 122.820 -0.039 0.000 1.957 55 A HA -0.333 3.987 4.320 -0.000 0.000 0.224 55 A C 2.367 179.863 177.584 -0.146 0.000 1.287 55 A CA 2.905 54.917 52.037 -0.040 0.000 0.682 55 A CB -1.693 17.332 19.000 0.042 0.000 0.833 55 A HN 0.426 nan 8.150 nan 0.000 0.482 56 V N -0.707 119.135 119.914 -0.119 0.000 2.221 56 V HA -0.314 3.806 4.120 -0.000 0.000 0.244 56 V C 2.597 178.630 176.094 -0.102 0.000 1.043 56 V CA 2.658 64.906 62.300 -0.088 0.000 0.996 56 V CB -0.753 31.037 31.823 -0.054 0.000 0.636 56 V HN 0.591 nan 8.190 nan 0.000 0.454 57 R N 0.085 120.507 120.500 -0.130 0.000 2.139 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 57 R C 2.093 178.535 176.300 0.236 0.000 1.145 57 R CA 1.466 57.576 56.100 0.017 0.000 0.976 57 R CB -0.861 29.458 30.300 0.032 0.000 0.866 57 R HN 0.569 nan 8.270 nan 0.000 0.449 58 L N 0.110 121.289 121.223 -0.073 0.000 2.056 58 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 58 L C 1.403 178.332 176.870 0.098 0.000 1.078 58 L CA 1.788 56.755 54.840 0.211 0.000 0.749 58 L CB -0.559 41.380 42.059 -0.199 0.000 0.901 58 L HN 0.053 nan 8.230 nan 0.000 0.433 59 R N 0.874 121.370 120.500 -0.006 0.000 2.113 59 R HA -0.242 4.098 4.340 -0.000 0.000 0.244 59 R C 2.147 178.448 176.300 0.003 0.000 1.142 59 R CA 1.958 58.059 56.100 0.002 0.000 0.953 59 R CB -1.017 29.273 30.300 -0.017 0.000 0.860 59 R HN 0.606 nan 8.270 nan 0.000 0.438 60 E N 0.869 121.070 120.200 0.002 0.000 2.007 60 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 60 E C 1.934 178.510 176.600 -0.040 0.000 0.999 60 E CA 1.534 57.921 56.400 -0.022 0.000 0.811 60 E CB -0.130 29.559 29.700 -0.018 0.000 0.762 60 E HN 0.120 nan 8.360 nan 0.000 0.450 61 K N 0.137 120.496 120.400 -0.069 0.000 2.107 61 K HA -0.297 4.023 4.320 -0.000 0.000 0.211 61 K C 2.011 178.624 176.600 0.021 0.000 1.049 61 K CA 1.854 58.057 56.287 -0.140 0.000 0.927 61 K CB -0.205 31.979 32.500 -0.526 0.000 0.714 61 K HN 0.201 nan 8.250 nan 0.000 0.452 62 Q N 1.068 120.883 119.800 0.024 0.000 2.020 62 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 62 Q C 2.216 178.222 176.000 0.010 0.000 0.982 62 Q CA 1.926 57.763 55.803 0.056 0.000 0.838 62 Q CB -0.360 28.417 28.738 0.066 0.000 0.899 62 Q HN 0.537 nan 8.270 nan 0.000 0.423 63 K N 1.241 121.627 120.400 -0.024 0.000 2.032 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 63 K C 2.047 178.581 176.600 -0.110 0.000 1.048 63 K CA 1.217 57.467 56.287 -0.061 0.000 0.927 63 K CB -1.051 31.408 32.500 -0.067 0.000 0.712 63 K HN 0.243 nan 8.250 nan 0.000 0.441 64 L N 1.585 122.730 121.223 -0.130 0.000 2.012 64 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 64 L C 2.694 179.385 176.870 -0.298 0.000 1.073 64 L CA 2.025 56.716 54.840 -0.248 0.000 0.748 64 L CB -0.809 41.105 42.059 -0.242 0.000 0.891 64 L HN 0.367 nan 8.230 nan 0.000 0.431 65 R N 0.013 120.426 120.500 -0.145 0.000 2.088 65 R HA -0.225 4.115 4.340 -0.000 0.000 0.232 65 R C 2.457 178.682 176.300 -0.124 0.000 1.136 65 R CA 2.127 58.104 56.100 -0.205 0.000 0.926 65 R CB -0.238 30.189 30.300 0.211 0.000 0.837 65 R HN 0.359 nan 8.270 nan 0.000 0.429 66 R N 0.498 120.960 120.500 -0.064 0.000 2.136 66 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 66 R C 2.205 178.456 176.300 -0.082 0.000 1.131 66 R CA 2.272 58.322 56.100 -0.083 0.000 0.937 66 R CB -1.062 29.183 30.300 -0.092 0.000 0.863 66 R HN 0.458 nan 8.270 nan 0.000 0.435 67 I N -2.034 118.479 120.570 -0.095 0.000 3.233 67 I HA -0.181 3.989 4.170 -0.000 0.000 0.287 67 I C 0.703 176.903 176.117 0.137 0.000 1.329 67 I CA 1.341 62.612 61.300 -0.049 0.000 1.385 67 I CB -0.395 37.539 38.000 -0.110 0.000 1.053 67 I HN 0.117 nan 8.210 nan 0.000 0.525 68 Y N 1.620 121.827 120.300 -0.155 0.000 2.471 68 Y HA 0.488 5.038 4.550 0.000 0.000 0.249 68 Y C 1.755 177.581 175.900 -0.124 0.000 1.116 68 Y CA -0.902 57.107 58.100 -0.153 0.000 1.240 68 Y CB -0.161 38.165 38.460 -0.224 0.000 1.251 68 Y HN 0.236 nan 8.280 nan 0.000 0.527 69 G N 2.828 111.641 108.800 0.022 0.000 2.172 69 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 69 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 69 G C -0.460 174.441 174.900 0.002 0.000 0.743 69 G CA 0.556 45.654 45.100 -0.003 0.000 1.146 69 G HN 0.141 nan 8.290 nan 0.000 0.327 70 I N 0.990 121.569 120.570 0.015 0.000 2.710 70 I HA 0.139 4.309 4.170 -0.000 0.000 0.283 70 I C 0.627 176.801 176.117 0.094 0.000 1.355 70 I CA -0.708 60.613 61.300 0.035 0.000 1.094 70 I CB 0.912 38.912 38.000 0.001 0.000 1.365 70 I HN 0.684 nan 8.210 nan 0.000 0.435 71 S N 3.702 119.481 115.700 0.131 0.000 3.722 71 S HA -0.212 4.258 4.470 -0.000 0.000 0.446 71 S C 1.535 176.312 174.600 0.295 0.000 1.120 71 S CA 1.220 59.529 58.200 0.182 0.000 0.854 71 S CB 0.429 63.722 63.200 0.156 0.000 0.669 71 S HN 0.782 nan 8.310 nan 0.000 0.454 72 E N 4.862 125.242 120.200 0.300 0.000 2.130 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 72 E C 1.930 178.720 176.600 0.316 0.000 0.998 72 E CA 2.154 58.784 56.400 0.383 0.000 0.806 72 E CB -0.148 29.699 29.700 0.245 0.000 0.738 72 E HN 0.694 nan 8.360 nan 0.000 0.459 73 R N -0.116 120.522 120.500 0.230 0.000 2.127 73 R HA -0.140 4.200 4.340 -0.000 0.000 0.219 73 R C 2.495 178.918 176.300 0.204 0.000 1.133 73 R CA 2.065 58.273 56.100 0.181 0.000 0.890 73 R CB -0.589 29.791 30.300 0.133 0.000 0.804 73 R HN 0.352 nan 8.270 nan 0.000 0.443 74 Q N -0.209 119.702 119.800 0.185 0.000 2.224 74 Q HA -0.270 4.070 4.340 -0.000 0.000 0.213 74 Q C 1.955 178.110 176.000 0.259 0.000 0.998 74 Q CA 1.986 57.893 55.803 0.172 0.000 0.895 74 Q CB -0.472 28.354 28.738 0.147 0.000 0.926 74 Q HN 0.331 nan 8.270 nan 0.000 0.417 75 F N 1.742 121.767 119.950 0.125 0.000 2.000 75 F HA -0.259 4.268 4.527 -0.000 0.000 0.296 75 F C 2.380 178.246 175.800 0.109 0.000 1.159 75 F CA 2.035 60.143 58.000 0.180 0.000 1.183 75 F CB -0.848 38.262 39.000 0.183 0.000 0.959 75 F HN -0.048 nan 8.300 nan 0.000 0.490 76 R N 0.534 121.070 120.500 0.061 0.000 2.119 76 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 76 R C 2.076 178.411 176.300 0.059 0.000 1.146 76 R CA 1.791 57.874 56.100 -0.027 0.000 0.962 76 R CB -0.411 29.975 30.300 0.143 0.000 0.863 76 R HN 0.431 nan 8.270 nan 0.000 0.442 77 N N 1.151 119.885 118.700 0.057 0.000 2.000 77 N HA -0.263 4.477 4.740 -0.000 0.000 0.198 77 N C 1.928 177.367 175.510 -0.118 0.000 1.057 77 N CA 1.518 54.564 53.050 -0.008 0.000 0.858 77 N CB -0.737 37.766 38.487 0.027 0.000 1.057 77 N HN 0.236 nan 8.380 nan 0.000 0.423 78 L N 0.509 121.677 121.223 -0.091 0.000 1.997 78 L HA -0.298 4.042 4.340 -0.000 0.000 0.227 78 L C 2.454 178.964 176.870 -0.600 0.000 1.087 78 L CA 2.110 56.823 54.840 -0.211 0.000 0.797 78 L CB -0.627 41.416 42.059 -0.027 0.000 0.902 78 L HN 0.118 nan 8.230 nan 0.000 0.441 79 F N 1.202 120.371 119.950 -1.302 0.000 2.039 79 F HA -0.360 4.167 4.527 -0.000 0.000 0.296 79 F C 2.286 177.740 175.800 -0.575 0.000 1.119 79 F CA 2.416 59.518 58.000 -1.498 0.000 1.211 79 F CB -0.879 37.533 39.000 -0.981 0.000 0.956 79 F HN 0.269 nan 8.300 nan 0.000 0.496 80 E N -0.151 119.369 120.200 -1.133 0.000 2.049 80 E HA -0.324 4.026 4.350 -0.000 0.000 0.198 80 E C 2.083 178.356 176.600 -0.545 0.000 1.007 80 E CA 1.576 57.383 56.400 -0.988 0.000 0.809 80 E CB -0.496 28.905 29.700 -0.497 0.000 0.749 80 E HN 0.596 nan 8.360 nan 0.000 0.450 81 E N 0.951 120.931 120.200 -0.366 0.000 2.136 81 E HA -0.322 4.028 4.350 -0.000 0.000 0.208 81 E C 1.897 178.380 176.600 -0.196 0.000 1.035 81 E CA 1.885 58.157 56.400 -0.213 0.000 0.838 81 E CB -0.302 29.310 29.700 -0.147 0.000 0.748 81 E HN 0.305 nan 8.360 nan 0.000 0.459 82 A N -0.088 122.592 122.820 -0.234 0.000 1.859 82 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 82 A C 2.407 179.912 177.584 -0.132 0.000 1.198 82 A CA 2.713 54.687 52.037 -0.105 0.000 0.629 82 A CB -1.094 17.914 19.000 0.014 0.000 0.830 82 A HN 0.398 nan 8.150 nan 0.000 0.446 83 S N 0.594 116.130 115.700 -0.272 0.000 2.359 83 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 83 S C 1.580 176.085 174.600 -0.159 0.000 1.035 83 S CA 1.435 59.497 58.200 -0.229 0.000 1.018 83 S CB -0.384 62.560 63.200 -0.427 0.000 0.876 83 S HN 0.549 nan 8.310 nan 0.000 0.448 84 K N 1.479 121.766 120.400 -0.189 0.000 2.633 84 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 84 K C -0.196 176.355 176.600 -0.081 0.000 1.033 84 K CA 0.640 56.852 56.287 -0.125 0.000 0.980 84 K CB -0.169 32.252 32.500 -0.132 0.000 0.800 84 K HN 0.362 nan 8.250 nan 0.000 0.493 85 K N 1.062 121.418 120.400 -0.073 0.000 2.578 85 K HA 0.210 4.530 4.320 -0.000 0.000 0.250 85 K C -0.829 175.756 176.600 -0.026 0.000 0.955 85 K CA -0.465 55.798 56.287 -0.041 0.000 0.825 85 K CB 2.048 34.528 32.500 -0.033 0.000 1.151 85 K HN -0.136 nan 8.250 nan 0.000 0.432 86 K N 1.233 121.622 120.400 -0.017 0.000 2.550 86 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 86 K C 0.274 176.875 176.600 0.001 0.000 0.987 86 K CA 0.718 57.001 56.287 -0.007 0.000 1.048 86 K CB 0.284 32.781 32.500 -0.005 0.000 0.879 86 K HN 0.877 nan 8.250 nan 0.000 0.491 87 G N 0.552 109.357 108.800 0.009 0.000 3.088 87 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.620 87 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.620 87 G C -0.596 174.321 174.900 0.028 0.000 1.375 87 G CA -1.197 43.913 45.100 0.017 0.000 1.016 87 G HN 0.384 nan 8.290 nan 0.000 0.590 88 V N 3.027 122.961 119.914 0.032 0.000 3.009 88 V HA -0.156 3.964 4.120 -0.000 0.000 0.267 88 V C 2.346 178.481 176.094 0.069 0.000 0.967 88 V CA 1.857 64.184 62.300 0.047 0.000 1.157 88 V CB -0.744 31.104 31.823 0.042 0.000 0.806 88 V HN 1.007 nan 8.190 nan 0.000 0.452 89 T N 4.542 119.139 114.554 0.072 0.000 2.714 89 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 89 T C 1.919 176.734 174.700 0.191 0.000 1.036 89 T CA 1.841 63.999 62.100 0.097 0.000 1.148 89 T CB -0.302 68.606 68.868 0.067 0.000 0.856 89 T HN 0.900 nan 8.240 nan 0.000 0.462 90 G N 1.603 110.508 108.800 0.175 0.000 2.545 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 90 G C 1.922 176.908 174.900 0.143 0.000 1.218 90 G CA 1.812 47.018 45.100 0.176 0.000 0.787 90 G HN 0.653 nan 8.290 nan 0.000 0.571 91 S N 0.452 116.201 115.700 0.082 0.000 2.359 91 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 91 S C 2.323 176.971 174.600 0.080 0.000 1.035 91 S CA 1.728 59.955 58.200 0.046 0.000 1.018 91 S CB -0.875 62.338 63.200 0.022 0.000 0.876 91 S HN 0.177 nan 8.310 nan 0.000 0.448 92 V N 2.144 122.122 119.914 0.107 0.000 2.231 92 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 92 V C 2.047 178.270 176.094 0.215 0.000 1.058 92 V CA 2.485 64.857 62.300 0.119 0.000 1.022 92 V CB -1.194 30.685 31.823 0.095 0.000 0.640 92 V HN 0.591 nan 8.190 nan 0.000 0.445 93 F N 0.017 120.006 119.950 0.065 0.000 2.011 93 F HA -0.288 4.239 4.527 -0.000 0.000 0.296 93 F C 2.449 178.299 175.800 0.084 0.000 1.144 93 F CA 1.967 60.030 58.000 0.104 0.000 1.185 93 F CB -0.219 38.886 39.000 0.175 0.000 0.961 93 F HN 0.048 nan 8.300 nan 0.000 0.485 94 L N 0.630 121.867 121.223 0.024 0.000 2.095 94 L HA -0.373 3.967 4.340 -0.000 0.000 0.229 94 L C 2.701 179.554 176.870 -0.029 0.000 1.097 94 L CA 1.806 56.556 54.840 -0.150 0.000 0.813 94 L CB -1.702 40.286 42.059 -0.118 0.000 0.907 94 L HN 0.490 nan 8.230 nan 0.000 0.445 95 G N -0.309 108.508 108.800 0.030 0.000 2.514 95 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 95 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 95 G C 1.463 176.441 174.900 0.129 0.000 1.198 95 G CA 1.153 46.275 45.100 0.036 0.000 0.780 95 G HN 0.277 nan 8.290 nan 0.000 0.565 96 L N 0.250 121.604 121.223 0.218 0.000 2.043 96 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 96 L C 2.926 179.956 176.870 0.267 0.000 1.075 96 L CA 0.921 55.917 54.840 0.260 0.000 0.752 96 L CB -0.575 41.673 42.059 0.316 0.000 0.891 96 L HN 0.198 nan 8.230 nan 0.000 0.432 97 L N -0.749 120.656 121.223 0.302 0.000 1.978 97 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 97 L C 2.693 179.657 176.870 0.157 0.000 1.075 97 L CA 1.636 56.626 54.840 0.250 0.000 0.767 97 L CB -0.609 41.542 42.059 0.154 0.000 0.890 97 L HN 0.300 nan 8.230 nan 0.000 0.434 98 E N 0.276 120.570 120.200 0.156 0.000 2.007 98 E HA -0.273 4.077 4.350 -0.000 0.000 0.203 98 E C 2.052 178.721 176.600 0.115 0.000 1.020 98 E CA 1.828 58.295 56.400 0.112 0.000 0.845 98 E CB -0.710 29.021 29.700 0.051 0.000 0.779 98 E HN 0.183 nan 8.360 nan 0.000 0.466 99 S N 0.322 116.146 115.700 0.207 0.000 2.662 99 S HA -0.186 4.284 4.470 -0.000 0.000 0.268 99 S C 0.110 174.836 174.600 0.210 0.000 0.980 99 S CA 0.199 58.601 58.200 0.335 0.000 0.980 99 S CB -0.806 62.627 63.200 0.388 0.000 0.756 99 S HN 0.159 nan 8.310 nan 0.000 0.544 100 R N 0.740 121.301 120.500 0.102 0.000 2.389 100 R HA 0.128 4.468 4.340 -0.000 0.000 0.295 100 R C 1.502 177.817 176.300 0.026 0.000 1.075 100 R CA -0.331 55.797 56.100 0.048 0.000 1.005 100 R CB 0.627 30.901 30.300 -0.044 0.000 0.987 100 R HN 0.267 nan 8.270 nan 0.000 0.452 101 L N 3.445 124.686 121.223 0.030 0.000 1.990 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 101 L C 1.638 178.492 176.870 -0.027 0.000 1.072 101 L CA 2.364 57.195 54.840 -0.015 0.000 0.755 101 L CB -0.823 41.244 42.059 0.013 0.000 0.889 101 L HN 0.700 nan 8.230 nan 0.000 0.432 102 D N -0.523 119.865 120.400 -0.019 0.000 2.117 102 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 102 D C 2.033 178.311 176.300 -0.037 0.000 0.987 102 D CA 1.413 55.394 54.000 -0.031 0.000 0.829 102 D CB -0.458 40.318 40.800 -0.039 0.000 0.961 102 D HN 0.527 nan 8.370 nan 0.000 0.460 103 N N 0.082 118.727 118.700 -0.093 0.000 2.037 103 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 103 N C 2.067 177.582 175.510 0.008 0.000 1.034 103 N CA 2.788 55.764 53.050 -0.122 0.000 0.861 103 N CB -0.438 37.935 38.487 -0.191 0.000 1.039 103 N HN 0.334 nan 8.380 nan 0.000 0.427 104 V N -1.437 118.463 119.914 -0.023 0.000 2.323 104 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 104 V C 2.587 178.652 176.094 -0.049 0.000 1.041 104 V CA 1.531 63.795 62.300 -0.060 0.000 1.025 104 V CB -1.139 30.617 31.823 -0.111 0.000 0.656 104 V HN 0.061 nan 8.190 nan 0.000 0.451 105 V N 0.285 120.169 119.914 -0.050 0.000 2.277 105 V HA -0.363 3.757 4.120 -0.000 0.000 0.255 105 V C 2.432 178.553 176.094 0.045 0.000 1.074 105 V CA 3.175 65.436 62.300 -0.065 0.000 1.058 105 V CB -1.005 30.789 31.823 -0.049 0.000 0.656 105 V HN 0.777 nan 8.190 nan 0.000 0.449 106 Y N 0.874 121.156 120.300 -0.030 0.000 2.084 106 Y HA -0.180 4.370 4.550 -0.000 0.000 0.279 106 Y C 2.717 178.619 175.900 0.004 0.000 1.119 106 Y CA 1.721 59.817 58.100 -0.007 0.000 1.101 106 Y CB -0.689 37.758 38.460 -0.023 0.000 0.989 106 Y HN 0.027 nan 8.280 nan 0.000 0.484 107 R N 0.340 120.679 120.500 -0.267 0.000 2.261 107 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 107 R C 0.654 176.724 176.300 -0.384 0.000 1.116 107 R CA 1.783 57.681 56.100 -0.338 0.000 0.942 107 R CB -1.611 28.581 30.300 -0.180 0.000 0.932 107 R HN 0.347 nan 8.270 nan 0.000 0.441 108 L N 1.054 122.150 121.223 -0.210 0.000 2.385 108 L HA 0.055 4.395 4.340 -0.000 0.000 0.281 108 L C 1.822 178.617 176.870 -0.125 0.000 1.106 108 L CA 0.084 54.851 54.840 -0.122 0.000 0.856 108 L CB 0.967 43.126 42.059 0.167 0.000 1.186 108 L HN 0.411 nan 8.230 nan 0.000 0.453 109 G N 3.610 112.248 108.800 -0.270 0.000 3.570 109 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.226 109 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.226 109 G C 1.191 176.013 174.900 -0.131 0.000 1.051 109 G CA 0.943 45.889 45.100 -0.256 0.000 0.688 109 G HN 0.608 nan 8.290 nan 0.000 0.716 110 F N 1.448 121.307 119.950 -0.152 0.000 2.104 110 F HA -0.186 4.341 4.527 -0.000 0.000 0.289 110 F C 2.219 177.980 175.800 -0.065 0.000 1.115 110 F CA 1.458 59.401 58.000 -0.094 0.000 1.273 110 F CB -0.812 38.144 39.000 -0.074 0.000 0.933 110 F HN 0.346 nan 8.300 nan 0.000 0.517 111 A N -0.871 122.066 122.820 0.195 0.000 2.312 111 A HA 0.557 4.877 4.320 -0.000 0.000 0.328 111 A C 0.475 178.223 177.584 0.274 0.000 1.158 111 A CA -0.382 51.764 52.037 0.182 0.000 0.821 111 A CB 1.295 20.417 19.000 0.204 0.000 1.170 111 A HN 0.059 nan 8.150 nan 0.000 0.490 112 V N 1.077 121.143 119.914 0.254 0.000 3.660 112 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 112 V C 0.914 177.185 176.094 0.295 0.000 1.317 112 V CA 1.050 63.570 62.300 0.367 0.000 1.097 112 V CB -0.755 31.115 31.823 0.079 0.000 0.863 112 V HN 0.925 nan 8.190 nan 0.000 0.438 113 S N -0.725 114.954 115.700 -0.037 0.000 2.549 113 S HA 0.501 4.971 4.470 -0.000 0.000 0.280 113 S C 0.669 174.997 174.600 -0.454 0.000 1.109 113 S CA -0.724 57.246 58.200 -0.382 0.000 0.905 113 S CB 2.462 65.560 63.200 -0.171 0.000 1.081 113 S HN -0.019 nan 8.310 nan 0.000 0.477 114 R N 1.408 121.566 120.500 -0.570 0.000 2.117 114 R HA -0.065 4.275 4.340 -0.000 0.000 0.243 114 R C 2.143 178.360 176.300 -0.138 0.000 1.143 114 R CA 1.615 57.522 56.100 -0.321 0.000 0.968 114 R CB -0.826 29.342 30.300 -0.221 0.000 0.863 114 R HN 0.791 nan 8.270 nan 0.000 0.444 115 R N 0.396 120.827 120.500 -0.116 0.000 2.066 115 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 115 R C 2.389 178.666 176.300 -0.038 0.000 1.131 115 R CA 1.344 57.413 56.100 -0.052 0.000 0.955 115 R CB -0.048 30.235 30.300 -0.027 0.000 0.851 115 R HN 0.336 nan 8.270 nan 0.000 0.432 116 Q N -0.138 119.641 119.800 -0.036 0.000 2.077 116 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 116 Q C 2.115 178.111 176.000 -0.006 0.000 0.989 116 Q CA 1.754 57.547 55.803 -0.018 0.000 0.853 116 Q CB -0.293 28.451 28.738 0.010 0.000 0.907 116 Q HN 0.366 nan 8.270 nan 0.000 0.418 117 A N 1.679 124.518 122.820 0.031 0.000 1.862 117 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 117 A C 2.035 179.620 177.584 0.001 0.000 1.251 117 A CA 2.096 54.165 52.037 0.053 0.000 0.673 117 A CB -1.031 18.031 19.000 0.103 0.000 0.843 117 A HN 0.359 nan 8.150 nan 0.000 0.458 118 R N -0.632 119.859 120.500 -0.015 0.000 2.159 118 R HA -0.313 4.027 4.340 -0.000 0.000 0.249 118 R C 2.573 178.845 176.300 -0.046 0.000 1.136 118 R CA 2.531 58.617 56.100 -0.023 0.000 0.951 118 R CB -0.503 29.786 30.300 -0.018 0.000 0.876 118 R HN 0.803 nan 8.270 nan 0.000 0.440 119 Q N 0.316 120.068 119.800 -0.080 0.000 2.077 119 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 119 Q C 2.300 178.081 176.000 -0.365 0.000 0.989 119 Q CA 2.401 58.078 55.803 -0.210 0.000 0.853 119 Q CB -0.265 28.338 28.738 -0.225 0.000 0.907 119 Q HN 0.508 nan 8.270 nan 0.000 0.418 120 L N -1.298 119.831 121.223 -0.156 0.000 2.005 120 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 120 L C 2.231 179.088 176.870 -0.021 0.000 1.072 120 L CA 1.584 56.490 54.840 0.111 0.000 0.744 120 L CB -1.244 40.933 42.059 0.196 0.000 0.895 120 L HN 0.050 nan 8.230 nan 0.000 0.433 121 V N 0.298 120.195 119.914 -0.028 0.000 2.277 121 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 121 V C 2.902 178.942 176.094 -0.091 0.000 1.074 121 V CA 2.518 64.783 62.300 -0.058 0.000 1.058 121 V CB -1.160 30.644 31.823 -0.031 0.000 0.656 121 V HN 0.517 nan 8.190 nan 0.000 0.449 122 R N -0.600 119.866 120.500 -0.057 0.000 2.070 122 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 122 R C 2.140 178.447 176.300 0.011 0.000 1.147 122 R CA 1.575 57.679 56.100 0.006 0.000 0.924 122 R CB -0.677 29.684 30.300 0.103 0.000 0.827 122 R HN 0.652 nan 8.270 nan 0.000 0.431 123 H N -0.201 118.770 119.070 -0.165 0.000 2.541 123 H HA -0.133 4.423 4.556 -0.000 0.000 0.295 123 H C 1.278 176.359 175.328 -0.411 0.000 1.079 123 H CA 0.136 56.068 56.048 -0.194 0.000 1.198 123 H CB -0.050 29.727 29.762 0.024 0.000 1.344 123 H HN 0.611 nan 8.280 nan 0.000 0.604 124 G N 0.799 109.364 108.800 -0.391 0.000 2.780 124 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 124 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 124 G C -0.154 174.516 174.900 -0.383 0.000 1.965 124 G CA -0.286 44.620 45.100 -0.323 0.000 1.577 124 G HN 0.671 nan 8.290 nan 0.000 0.543 125 H N 1.432 120.517 119.070 0.024 0.000 3.188 125 H HA 0.238 4.794 4.556 -0.000 0.000 0.255 125 H C -0.250 175.051 175.328 -0.046 0.000 0.815 125 H CA 0.965 57.012 56.048 -0.002 0.000 1.436 125 H CB -0.349 29.419 29.762 0.009 0.000 1.378 125 H HN 0.702 nan 8.280 nan 0.000 0.510 126 I N 3.812 124.383 120.570 0.001 0.000 2.732 126 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 126 I C -0.343 175.739 176.117 -0.059 0.000 1.672 126 I CA -0.400 60.852 61.300 -0.080 0.000 1.099 126 I CB 1.798 39.741 38.000 -0.095 0.000 1.571 126 I HN 0.565 nan 8.210 nan 0.000 0.437 127 T N 5.226 119.731 114.554 -0.083 0.000 3.151 127 T HA 0.391 4.741 4.350 -0.000 0.000 0.332 127 T C 0.703 175.379 174.700 -0.040 0.000 1.245 127 T CA -0.240 61.839 62.100 -0.035 0.000 1.019 127 T CB 0.367 69.231 68.868 -0.008 0.000 1.109 127 T HN 0.251 nan 8.240 nan 0.000 0.621 128 V N 3.091 122.997 119.914 -0.014 0.000 3.484 128 V HA -0.021 4.099 4.120 -0.000 0.000 0.304 128 V C 1.006 177.101 176.094 0.001 0.000 1.116 128 V CA -0.399 61.899 62.300 -0.003 0.000 1.187 128 V CB 0.155 32.038 31.823 0.100 0.000 1.062 128 V HN 0.705 nan 8.190 nan 0.000 0.489 129 N N 1.986 120.684 118.700 -0.003 0.000 2.406 129 N HA 0.469 5.209 4.740 -0.000 0.000 0.269 129 N C 0.380 175.910 175.510 0.032 0.000 1.210 129 N CA 1.223 54.278 53.050 0.009 0.000 0.966 129 N CB 0.421 38.908 38.487 0.001 0.000 1.293 129 N HN 1.032 nan 8.380 nan 0.000 0.491 130 G N 1.271 110.088 108.800 0.028 0.000 2.250 130 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.189 130 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.189 130 G C 0.122 175.039 174.900 0.029 0.000 1.298 130 G CA -0.396 44.723 45.100 0.031 0.000 1.246 130 G HN 0.521 nan 8.290 nan 0.000 0.513 131 R N 1.012 121.531 120.500 0.032 0.000 0.882 131 R HA 0.663 5.003 4.340 -0.000 0.000 0.048 131 R C 1.235 177.552 176.300 0.028 0.000 0.434 131 R CA 0.648 56.763 56.100 0.026 0.000 2.152 131 R CB -0.810 29.503 30.300 0.022 0.000 0.480 131 R HN 0.809 nan 8.270 nan 0.000 0.799 132 R N -1.472 119.043 120.500 0.026 0.000 3.006 132 R HA 0.810 5.150 4.340 -0.000 0.000 0.235 132 R C -0.997 175.332 176.300 0.049 0.000 1.362 132 R CA -1.224 54.889 56.100 0.022 0.000 1.067 132 R CB 1.501 31.797 30.300 -0.006 0.000 1.396 132 R HN 0.187 nan 8.270 nan 0.000 0.504 133 V N 1.157 121.098 119.914 0.045 0.000 2.823 133 V HA 0.059 4.179 4.120 -0.000 0.000 0.296 133 V C -0.999 175.116 176.094 0.036 0.000 1.250 133 V CA -0.639 61.710 62.300 0.082 0.000 0.939 133 V CB 1.958 33.946 31.823 0.276 0.000 1.062 133 V HN 1.054 nan 8.190 nan 0.000 0.433 134 D N 4.412 124.819 120.400 0.013 0.000 2.501 134 D HA 0.128 4.768 4.640 -0.000 0.000 0.226 134 D C -0.054 176.257 176.300 0.018 0.000 1.198 134 D CA -0.186 53.811 54.000 -0.005 0.000 0.830 134 D CB 0.653 41.440 40.800 -0.021 0.000 1.014 134 D HN 0.469 nan 8.370 nan 0.000 0.496 135 L N 1.086 122.336 121.223 0.044 0.000 2.397 135 L HA 0.324 4.664 4.340 -0.000 0.000 0.263 135 L C -2.109 174.805 176.870 0.074 0.000 1.136 135 L CA -1.802 53.066 54.840 0.047 0.000 1.019 135 L CB 0.834 42.912 42.059 0.031 0.000 1.352 135 L HN -0.355 nan 8.230 nan 0.000 0.420 136 P HA -0.093 nan 4.420 nan 0.000 0.310 136 P C 0.833 178.157 177.300 0.041 0.000 1.512 136 P CA 0.713 63.832 63.100 0.031 0.000 0.753 136 P CB -0.008 31.697 31.700 0.010 0.000 1.608 137 S N -4.483 111.263 115.700 0.077 0.000 2.651 137 S HA 0.037 4.507 4.470 -0.000 0.000 0.259 137 S C 0.446 175.141 174.600 0.158 0.000 1.073 137 S CA -0.430 57.823 58.200 0.088 0.000 1.090 137 S CB -0.844 62.395 63.200 0.066 0.000 1.042 137 S HN 0.181 nan 8.310 nan 0.000 0.581 138 Y N 5.054 125.362 120.300 0.013 0.000 2.717 138 Y HA 0.071 4.621 4.550 -0.000 0.000 0.330 138 Y C 0.595 176.518 175.900 0.038 0.000 1.217 138 Y CA -0.662 57.450 58.100 0.019 0.000 1.506 138 Y CB 0.564 39.029 38.460 0.009 0.000 1.268 138 Y HN 0.319 nan 8.280 nan 0.000 0.561 139 R N 4.824 125.602 120.500 0.463 0.000 2.265 139 R HA 0.391 4.731 4.340 -0.000 0.000 0.314 139 R C -1.337 174.980 176.300 0.029 0.000 1.053 139 R CA -0.802 55.420 56.100 0.203 0.000 0.931 139 R CB 0.925 31.337 30.300 0.187 0.000 1.024 139 R HN 0.432 nan 8.270 nan 0.000 0.457 140 V N 4.269 124.174 119.914 -0.015 0.000 2.420 140 V HA -0.034 4.086 4.120 -0.000 0.000 0.274 140 V C 0.868 176.912 176.094 -0.084 0.000 1.003 140 V CA 0.003 62.255 62.300 -0.080 0.000 1.092 140 V CB -0.440 31.528 31.823 0.242 0.000 1.002 140 V HN 0.678 nan 8.190 nan 0.000 0.473 141 R N 9.024 129.453 120.500 -0.118 0.000 2.549 141 R HA -0.013 4.327 4.340 -0.000 0.000 0.336 141 R C -1.993 174.206 176.300 -0.168 0.000 0.891 141 R CA -1.624 54.434 56.100 -0.070 0.000 1.102 141 R CB -0.902 29.385 30.300 -0.022 0.000 0.899 141 R HN 0.503 nan 8.270 nan 0.000 0.407 142 P HA -0.214 nan 4.420 nan 0.000 0.017 142 P C -0.496 176.532 177.300 -0.453 0.000 0.578 142 P CA 2.057 64.961 63.100 -0.326 0.000 1.029 142 P CB -0.858 30.741 31.700 -0.167 0.000 1.893 143 G N -0.589 107.782 108.800 -0.716 0.000 3.439 143 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 143 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 143 G C -0.810 174.019 174.900 -0.119 0.000 1.075 143 G CA -0.450 44.343 45.100 -0.511 0.000 0.926 143 G HN 0.264 nan 8.290 nan 0.000 0.485 144 D N 0.794 121.213 120.400 0.032 0.000 3.561 144 D HA 0.551 5.191 4.640 -0.000 0.000 0.302 144 D C 0.278 176.604 176.300 0.044 0.000 1.417 144 D CA 0.177 54.185 54.000 0.014 0.000 0.994 144 D CB 0.857 41.635 40.800 -0.037 0.000 1.358 144 D HN 0.748 nan 8.370 nan 0.000 0.626 145 E N 0.082 120.288 120.200 0.011 0.000 2.369 145 E HA 0.699 5.049 4.350 -0.000 0.000 0.270 145 E C -1.056 175.536 176.600 -0.012 0.000 0.909 145 E CA -0.913 55.497 56.400 0.017 0.000 0.775 145 E CB 2.509 32.224 29.700 0.024 0.000 1.270 145 E HN 0.296 nan 8.360 nan 0.000 0.445 146 I N -1.761 118.810 120.570 0.001 0.000 2.753 146 I HA 0.767 4.937 4.170 -0.000 0.000 0.291 146 I C -1.110 174.984 176.117 -0.038 0.000 1.425 146 I CA -0.944 60.310 61.300 -0.078 0.000 1.039 146 I CB 1.249 39.127 38.000 -0.204 0.000 1.349 146 I HN 0.832 nan 8.210 nan 0.000 0.430 147 A N 3.170 125.956 122.820 -0.056 0.000 2.524 147 A HA 0.889 5.209 4.320 -0.000 0.000 0.286 147 A C -0.646 176.942 177.584 0.006 0.000 1.203 147 A CA -0.761 51.365 52.037 0.149 0.000 0.736 147 A CB 1.544 20.663 19.000 0.199 0.000 1.322 147 A HN 0.882 nan 8.150 nan 0.000 0.424 148 V N 1.825 121.875 119.914 0.227 0.000 2.346 148 V HA 0.400 4.520 4.120 -0.000 0.000 0.320 148 V C 1.122 177.281 176.094 0.109 0.000 1.663 148 V CA 0.150 62.538 62.300 0.147 0.000 1.667 148 V CB -1.569 30.374 31.823 0.200 0.000 1.465 148 V HN 1.411 nan 8.190 nan 0.000 0.524 149 A N 2.464 125.330 122.820 0.076 0.000 2.456 149 A HA -0.119 4.201 4.320 -0.000 0.000 0.276 149 A C 1.548 179.174 177.584 0.070 0.000 0.981 149 A CA 0.783 52.858 52.037 0.065 0.000 1.123 149 A CB -0.113 18.919 19.000 0.053 0.000 0.773 149 A HN 1.027 nan 8.150 nan 0.000 0.373 150 E N 3.306 123.537 120.200 0.052 0.000 2.629 150 E HA -0.367 3.983 4.350 -0.000 0.000 0.221 150 E C 1.081 177.709 176.600 0.047 0.000 0.841 150 E CA 2.374 58.800 56.400 0.044 0.000 1.053 150 E CB -1.017 28.703 29.700 0.034 0.000 1.137 150 E HN 0.747 nan 8.360 nan 0.000 0.513 151 K N -0.347 120.081 120.400 0.046 0.000 2.317 151 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 151 K C 2.305 178.937 176.600 0.053 0.000 1.039 151 K CA 1.992 58.307 56.287 0.047 0.000 0.935 151 K CB -0.730 31.803 32.500 0.055 0.000 0.733 151 K HN 0.346 nan 8.250 nan 0.000 0.487 152 S N 0.079 115.819 115.700 0.068 0.000 2.421 152 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 152 S C 1.048 175.654 174.600 0.011 0.000 1.035 152 S CA 0.020 58.248 58.200 0.047 0.000 0.953 152 S CB -0.008 63.255 63.200 0.104 0.000 0.810 152 S HN 0.392 nan 8.310 nan 0.000 0.497 153 R N 1.868 122.387 120.500 0.033 0.000 3.457 153 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 153 R C 0.336 176.640 176.300 0.007 0.000 1.833 153 R CA 0.919 57.035 56.100 0.026 0.000 1.554 153 R CB -1.412 28.913 30.300 0.042 0.000 1.143 153 R HN 0.727 nan 8.270 nan 0.000 0.557 154 N N -0.942 117.757 118.700 -0.002 0.000 2.036 154 N HA 0.070 4.810 4.740 -0.000 0.000 0.228 154 N C -0.544 174.958 175.510 -0.013 0.000 1.368 154 N CA -0.642 52.406 53.050 -0.005 0.000 0.846 154 N CB 0.424 38.913 38.487 0.003 0.000 1.145 154 N HN -0.007 nan 8.380 nan 0.000 0.502 155 L N 2.614 123.821 121.223 -0.026 0.000 2.361 155 L HA 0.119 4.459 4.340 -0.000 0.000 0.278 155 L C 1.812 178.661 176.870 -0.036 0.000 1.113 155 L CA 0.671 55.490 54.840 -0.034 0.000 0.849 155 L CB 1.096 43.115 42.059 -0.066 0.000 1.155 155 L HN 0.292 nan 8.230 nan 0.000 0.452 156 E N 3.416 123.601 120.200 -0.025 0.000 2.172 156 E HA -0.264 4.086 4.350 -0.000 0.000 0.213 156 E C 1.673 178.255 176.600 -0.030 0.000 1.051 156 E CA 1.928 58.314 56.400 -0.023 0.000 0.860 156 E CB 0.263 29.954 29.700 -0.016 0.000 0.755 156 E HN 0.656 nan 8.360 nan 0.000 0.462 157 L N 0.302 121.503 121.223 -0.036 0.000 2.179 157 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 157 L C 2.667 179.510 176.870 -0.046 0.000 1.096 157 L CA 0.388 55.205 54.840 -0.039 0.000 0.779 157 L CB -0.460 41.575 42.059 -0.040 0.000 0.922 157 L HN 0.169 nan 8.230 nan 0.000 0.443 158 I N 0.536 121.070 120.570 -0.060 0.000 2.194 158 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 158 I C 2.776 178.871 176.117 -0.036 0.000 1.093 158 I CA 1.455 62.725 61.300 -0.050 0.000 1.355 158 I CB -1.001 36.968 38.000 -0.052 0.000 1.046 158 I HN 0.359 nan 8.210 nan 0.000 0.413 159 R N 1.772 122.249 120.500 -0.038 0.000 2.096 159 R HA -0.198 4.142 4.340 -0.000 0.000 0.229 159 R C 2.241 178.515 176.300 -0.043 0.000 1.134 159 R CA 1.750 57.827 56.100 -0.038 0.000 0.917 159 R CB -0.904 29.377 30.300 -0.032 0.000 0.832 159 R HN 0.278 nan 8.270 nan 0.000 0.430 160 Q N 0.472 120.248 119.800 -0.040 0.000 2.103 160 Q HA -0.250 4.090 4.340 -0.000 0.000 0.213 160 Q C 1.933 177.902 176.000 -0.052 0.000 1.008 160 Q CA 2.449 58.226 55.803 -0.043 0.000 0.879 160 Q CB -0.910 27.805 28.738 -0.038 0.000 0.946 160 Q HN 0.454 nan 8.270 nan 0.000 0.413 161 N N 0.133 118.804 118.700 -0.049 0.000 2.047 161 N HA -0.046 4.694 4.740 -0.000 0.000 0.193 161 N C 1.978 177.433 175.510 -0.092 0.000 1.055 161 N CA 1.098 54.114 53.050 -0.058 0.000 0.847 161 N CB -0.564 37.907 38.487 -0.026 0.000 1.038 161 N HN 0.172 nan 8.380 nan 0.000 0.427 162 L N 0.561 121.724 121.223 -0.100 0.000 2.189 162 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 162 L C 2.188 178.980 176.870 -0.130 0.000 1.097 162 L CA 1.200 55.944 54.840 -0.161 0.000 0.764 162 L CB -0.686 41.290 42.059 -0.139 0.000 0.900 162 L HN 0.296 nan 8.230 nan 0.000 0.436 163 E N 1.317 121.462 120.200 -0.092 0.000 1.993 163 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 163 E C 2.215 178.769 176.600 -0.077 0.000 0.999 163 E CA 1.557 57.912 56.400 -0.075 0.000 0.850 163 E CB -0.331 29.335 29.700 -0.057 0.000 0.796 163 E HN 0.226 nan 8.360 nan 0.000 0.482 164 A N 0.582 123.359 122.820 -0.071 0.000 1.948 164 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 164 A C 2.257 179.792 177.584 -0.081 0.000 1.177 164 A CA 2.911 54.906 52.037 -0.069 0.000 0.636 164 A CB -1.054 17.905 19.000 -0.068 0.000 0.815 164 A HN 0.632 nan 8.150 nan 0.000 0.449 165 M N 0.900 120.440 119.600 -0.101 0.000 2.204 165 M HA -0.204 4.276 4.480 -0.000 0.000 0.255 165 M C 0.622 176.854 176.300 -0.114 0.000 1.073 165 M CA 1.599 56.825 55.300 -0.123 0.000 1.084 165 M CB -1.454 31.045 32.600 -0.168 0.000 1.289 165 M HN 0.302 nan 8.290 nan 0.000 0.419 166 K N 1.422 121.755 120.400 -0.112 0.000 2.397 166 K HA 0.144 4.464 4.320 -0.000 0.000 0.263 166 K C 0.784 177.338 176.600 -0.077 0.000 1.143 166 K CA 0.497 56.726 56.287 -0.097 0.000 1.207 166 K CB -1.162 31.288 32.500 -0.085 0.000 0.804 166 K HN 0.789 nan 8.250 nan 0.000 0.494 167 G N 2.913 111.667 108.800 -0.078 0.000 2.169 167 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.173 167 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.173 167 G C -0.630 174.231 174.900 -0.066 0.000 2.429 167 G CA -0.617 44.446 45.100 -0.061 0.000 1.467 167 G HN 0.586 nan 8.290 nan 0.000 0.454 168 R N 1.052 121.511 120.500 -0.067 0.000 2.577 168 R HA 0.224 4.564 4.340 -0.000 0.000 0.274 168 R C 0.144 176.395 176.300 -0.081 0.000 0.977 168 R CA 1.060 57.119 56.100 -0.068 0.000 1.087 168 R CB 0.178 30.430 30.300 -0.079 0.000 0.898 168 R HN 0.470 nan 8.270 nan 0.000 0.429 169 K N 0.934 121.290 120.400 -0.073 0.000 2.324 169 K HA 0.270 4.590 4.320 -0.000 0.000 0.253 169 K C -0.009 176.530 176.600 -0.100 0.000 0.932 169 K CA -0.627 55.611 56.287 -0.082 0.000 0.799 169 K CB 1.645 34.112 32.500 -0.056 0.000 1.154 169 K HN 0.335 nan 8.250 nan 0.000 0.425 170 V N 1.849 121.679 119.914 -0.141 0.000 5.164 170 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 170 V C 1.198 177.184 176.094 -0.179 0.000 1.222 170 V CA 0.366 62.549 62.300 -0.196 0.000 0.667 170 V CB 0.121 31.777 31.823 -0.277 0.000 1.200 170 V HN 0.965 nan 8.190 nan 0.000 0.347 171 G N -0.735 107.877 108.800 -0.313 0.000 2.753 171 G HA2 0.468 4.428 3.960 -0.000 0.000 0.285 171 G HA3 0.468 4.428 3.960 -0.000 0.000 0.285 171 G C -2.032 172.805 174.900 -0.104 0.000 1.344 171 G CA -0.371 44.604 45.100 -0.208 0.000 1.050 171 G HN 0.509 nan 8.290 nan 0.000 0.532 172 P HA 0.081 nan 4.420 nan 0.000 0.249 172 P C 0.379 177.870 177.300 0.319 0.000 1.229 172 P CA 0.552 63.784 63.100 0.221 0.000 0.788 172 P CB 0.080 31.937 31.700 0.262 0.000 1.072 173 W N -0.738 120.574 121.300 0.020 0.000 2.413 173 W HA 0.400 5.060 4.660 -0.000 0.000 0.288 173 W C -0.511 176.036 176.519 0.048 0.000 0.958 173 W CA -0.285 57.111 57.345 0.085 0.000 1.333 173 W CB -0.157 29.372 29.460 0.115 0.000 1.002 173 W HN -0.381 nan 8.180 nan 0.000 0.562 174 L N 3.226 123.988 121.223 -0.770 0.000 2.298 174 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 174 L C -0.174 176.484 176.870 -0.352 0.000 1.013 174 L CA -0.861 53.532 54.840 -0.745 0.000 0.824 174 L CB 1.611 43.000 42.059 -1.117 0.000 1.221 174 L HN -0.096 nan 8.230 nan 0.000 0.418 175 S N 4.647 120.234 115.700 -0.189 0.000 2.464 175 S HA 0.339 4.809 4.470 -0.000 0.000 0.313 175 S C -0.257 174.276 174.600 -0.111 0.000 1.078 175 S CA -0.624 57.510 58.200 -0.110 0.000 1.096 175 S CB 0.751 63.926 63.200 -0.042 0.000 1.032 175 S HN 0.473 nan 8.310 nan 0.000 0.498 176 L N 2.698 123.838 121.223 -0.138 0.000 2.418 176 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 176 L C -0.121 176.676 176.870 -0.122 0.000 1.135 176 L CA 0.659 55.410 54.840 -0.148 0.000 0.870 176 L CB 0.424 42.380 42.059 -0.172 0.000 1.154 176 L HN 0.530 nan 8.230 nan 0.000 0.462 177 D N 4.347 124.670 120.400 -0.128 0.000 2.438 177 D HA 0.123 4.763 4.640 -0.000 0.000 0.257 177 D C 0.769 176.975 176.300 -0.157 0.000 1.148 177 D CA -0.346 53.589 54.000 -0.109 0.000 0.902 177 D CB 1.410 42.175 40.800 -0.059 0.000 1.062 177 D HN 0.540 nan 8.370 nan 0.000 0.518 178 V N 3.083 122.901 119.914 -0.159 0.000 2.720 178 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 178 V C 2.071 178.088 176.094 -0.128 0.000 1.082 178 V CA 1.241 63.437 62.300 -0.174 0.000 1.101 178 V CB -0.684 31.054 31.823 -0.141 0.000 0.693 178 V HN 0.598 nan 8.190 nan 0.000 0.479 179 E N 1.632 121.776 120.200 -0.093 0.000 2.557 179 E HA -0.184 4.166 4.350 -0.000 0.000 0.342 179 E C 1.577 178.144 176.600 -0.055 0.000 0.840 179 E CA 1.262 57.625 56.400 -0.062 0.000 1.962 179 E CB -0.537 29.136 29.700 -0.045 0.000 0.849 179 E HN 0.462 nan 8.360 nan 0.000 0.579 180 G N 0.750 109.531 108.800 -0.033 0.000 3.284 180 G HA2 0.256 4.216 3.960 -0.000 0.000 0.251 180 G HA3 0.256 4.216 3.960 -0.000 0.000 0.251 180 G C -0.127 174.770 174.900 -0.004 0.000 0.913 180 G CA 0.185 45.278 45.100 -0.012 0.000 1.947 180 G HN 0.410 nan 8.290 nan 0.000 0.635 181 M N 0.271 119.839 119.600 -0.054 0.000 3.590 181 M HA -0.204 4.276 4.480 -0.000 0.000 0.160 181 M C 0.155 176.486 176.300 0.052 0.000 1.460 181 M CA 0.595 55.826 55.300 -0.115 0.000 0.958 181 M CB -1.945 30.598 32.600 -0.096 0.000 1.312 181 M HN 0.630 nan 8.290 nan 0.000 0.501 182 K N 0.791 121.212 120.400 0.035 0.000 2.454 182 K HA 0.986 5.306 4.320 -0.000 0.000 0.279 182 K C -0.192 176.495 176.600 0.144 0.000 1.020 182 K CA -0.996 55.443 56.287 0.254 0.000 0.850 182 K CB 1.389 33.974 32.500 0.141 0.000 1.529 182 K HN 0.886 nan 8.250 nan 0.000 0.390 183 G N 0.053 108.944 108.800 0.152 0.000 2.489 183 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 183 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 183 G C -1.997 172.934 174.900 0.052 0.000 1.487 183 G CA -0.715 44.426 45.100 0.068 0.000 0.795 183 G HN 0.264 nan 8.290 nan 0.000 0.513 184 K N 0.584 120.999 120.400 0.024 0.000 2.482 184 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 184 K C -1.461 175.199 176.600 0.099 0.000 0.936 184 K CA -0.683 55.638 56.287 0.057 0.000 0.791 184 K CB 2.595 35.121 32.500 0.044 0.000 1.213 184 K HN 0.510 nan 8.250 nan 0.000 0.428 185 F N 4.548 124.466 119.950 -0.053 0.000 2.379 185 F HA 0.184 4.711 4.527 -0.000 0.000 0.332 185 F C 0.913 176.729 175.800 0.027 0.000 1.096 185 F CA -0.674 57.307 58.000 -0.031 0.000 1.105 185 F CB 0.824 39.825 39.000 0.001 0.000 1.189 185 F HN 0.498 nan 8.300 nan 0.000 0.515 186 L N 2.388 123.959 121.223 0.580 0.000 2.864 186 L HA 0.534 4.874 4.340 -0.000 0.000 0.177 186 L C -0.063 176.827 176.870 0.033 0.000 1.341 186 L CA -0.464 54.501 54.840 0.208 0.000 0.892 186 L CB -0.479 41.711 42.059 0.219 0.000 1.290 186 L HN 0.507 nan 8.230 nan 0.000 0.545 187 R N 0.034 120.684 120.500 0.251 0.000 2.943 187 R HA 0.638 4.978 4.340 -0.000 0.000 0.246 187 R C -1.022 175.506 176.300 0.379 0.000 1.201 187 R CA -0.858 55.329 56.100 0.145 0.000 1.056 187 R CB 0.649 31.022 30.300 0.121 0.000 1.243 187 R HN 0.348 nan 8.270 nan 0.000 0.498 188 L N 3.221 124.550 121.223 0.176 0.000 2.653 188 L HA 0.083 4.423 4.340 -0.000 0.000 0.288 188 L C -1.595 175.293 176.870 0.030 0.000 1.243 188 L CA -1.032 53.909 54.840 0.169 0.000 0.906 188 L CB -0.438 41.651 42.059 0.051 0.000 1.154 188 L HN 0.554 nan 8.230 nan 0.000 0.498 189 P HA 0.098 nan 4.420 nan 0.000 0.291 189 P C -0.846 176.103 177.300 -0.585 0.000 1.287 189 P CA -0.159 62.176 63.100 -1.275 0.000 0.767 189 P CB 0.820 31.164 31.700 -2.260 0.000 1.290 190 D N -1.884 118.167 120.400 -0.582 0.000 2.706 190 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 190 D C 0.958 177.120 176.300 -0.230 0.000 1.241 190 D CA -0.516 53.317 54.000 -0.280 0.000 0.784 190 D CB 1.923 42.636 40.800 -0.144 0.000 1.521 190 D HN 0.133 nan 8.370 nan 0.000 0.461 191 R N 1.586 121.994 120.500 -0.153 0.000 2.196 191 R HA -0.262 4.078 4.340 -0.000 0.000 0.244 191 R C 1.160 177.404 176.300 -0.094 0.000 1.121 191 R CA 2.130 58.161 56.100 -0.115 0.000 0.930 191 R CB -0.618 29.636 30.300 -0.076 0.000 0.890 191 R HN 0.536 nan 8.270 nan 0.000 0.435 192 E N 0.587 120.745 120.200 -0.069 0.000 2.277 192 E HA -0.218 4.132 4.350 -0.000 0.000 0.216 192 E C 1.028 177.617 176.600 -0.018 0.000 1.068 192 E CA 2.117 58.496 56.400 -0.036 0.000 0.866 192 E CB -0.326 29.360 29.700 -0.025 0.000 0.749 192 E HN 0.745 nan 8.360 nan 0.000 0.465 193 D N -1.253 119.127 120.400 -0.032 0.000 2.535 193 D HA 0.069 4.709 4.640 -0.000 0.000 0.229 193 D C -0.121 176.214 176.300 0.059 0.000 1.238 193 D CA -0.187 53.835 54.000 0.036 0.000 0.824 193 D CB 0.492 41.355 40.800 0.106 0.000 1.045 193 D HN 0.018 nan 8.370 nan 0.000 0.500 194 L N 1.032 122.245 121.223 -0.017 0.000 2.334 194 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 194 L C 1.202 178.085 176.870 0.021 0.000 1.013 194 L CA -0.557 54.289 54.840 0.010 0.000 0.816 194 L CB 1.674 43.682 42.059 -0.086 0.000 1.278 194 L HN -0.080 nan 8.230 nan 0.000 0.431 195 A N 3.481 126.335 122.820 0.057 0.000 2.260 195 A HA 0.108 4.428 4.320 -0.000 0.000 0.208 195 A C 0.609 178.194 177.584 0.001 0.000 1.588 195 A CA 0.599 52.661 52.037 0.042 0.000 0.600 195 A CB -0.926 18.124 19.000 0.083 0.000 1.142 195 A HN 0.831 nan 8.150 nan 0.000 0.494 196 L N -1.073 120.153 121.223 0.005 0.000 3.998 196 L HA -0.083 4.257 4.340 -0.000 0.000 0.507 196 L C -2.413 174.408 176.870 -0.081 0.000 1.074 196 L CA -0.210 54.598 54.840 -0.054 0.000 0.697 196 L CB -2.284 39.707 42.059 -0.114 0.000 1.183 196 L HN 0.306 nan 8.230 nan 0.000 0.745 197 P HA 0.373 nan 4.420 nan 0.000 0.287 197 P C 0.501 177.750 177.300 -0.086 0.000 1.307 197 P CA 0.188 63.244 63.100 -0.072 0.000 0.777 197 P CB 1.884 33.548 31.700 -0.060 0.000 0.883 198 V N 0.496 120.355 119.914 -0.092 0.000 3.474 198 V HA 0.297 4.417 4.120 -0.000 0.000 0.195 198 V C 0.732 176.779 176.094 -0.077 0.000 1.431 198 V CA 0.491 62.736 62.300 -0.092 0.000 1.268 198 V CB -0.194 31.557 31.823 -0.120 0.000 1.195 198 V HN 0.698 nan 8.190 nan 0.000 0.542 199 N N 1.234 119.883 118.700 -0.085 0.000 1.638 199 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 199 N C 0.475 175.934 175.510 -0.086 0.000 0.933 199 N CA 1.639 54.648 53.050 -0.070 0.000 1.368 199 N CB -0.708 37.749 38.487 -0.050 0.000 1.928 199 N HN 0.708 nan 8.380 nan 0.000 0.327 200 E N -1.412 118.747 120.200 -0.069 0.000 1.603 200 E HA 0.005 4.355 4.350 -0.000 0.000 0.238 200 E C 0.682 177.258 176.600 -0.040 0.000 1.062 200 E CA 0.310 56.663 56.400 -0.078 0.000 1.490 200 E CB -0.718 28.934 29.700 -0.080 0.000 4.197 200 E HN 0.296 nan 8.360 nan 0.000 0.849 201 Q N 1.606 121.397 119.800 -0.015 0.000 2.045 201 Q HA -0.231 4.109 4.340 -0.000 0.000 0.215 201 Q C 2.287 178.297 176.000 0.017 0.000 1.026 201 Q CA 2.317 58.127 55.803 0.012 0.000 0.885 201 Q CB -0.818 27.928 28.738 0.012 0.000 0.984 201 Q HN 0.501 nan 8.270 nan 0.000 0.414 202 L N -0.308 120.920 121.223 0.009 0.000 2.026 202 L HA -0.334 4.006 4.340 -0.000 0.000 0.231 202 L C 2.500 179.405 176.870 0.058 0.000 1.095 202 L CA 2.010 56.865 54.840 0.026 0.000 0.810 202 L CB -0.694 41.367 42.059 0.003 0.000 0.909 202 L HN 0.112 nan 8.230 nan 0.000 0.444 203 V N -0.393 119.518 119.914 -0.005 0.000 2.295 203 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 203 V C 2.182 178.222 176.094 -0.089 0.000 1.049 203 V CA 2.098 64.357 62.300 -0.067 0.000 1.024 203 V CB -0.546 31.154 31.823 -0.206 0.000 0.648 203 V HN 0.364 nan 8.190 nan 0.000 0.447 204 I N 0.070 120.579 120.570 -0.102 0.000 2.286 204 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 204 I C 2.366 178.528 176.117 0.075 0.000 1.115 204 I CA 1.404 62.634 61.300 -0.117 0.000 1.392 204 I CB -0.814 37.232 38.000 0.077 0.000 1.065 204 I HN 0.334 nan 8.210 nan 0.000 0.418 205 E N 0.773 121.042 120.200 0.116 0.000 2.005 205 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 205 E C 2.202 178.947 176.600 0.242 0.000 1.010 205 E CA 1.866 58.355 56.400 0.149 0.000 0.825 205 E CB -0.629 29.133 29.700 0.104 0.000 0.769 205 E HN 0.522 nan 8.360 nan 0.000 0.456 206 F N 1.064 121.042 119.950 0.047 0.000 2.060 206 F HA -0.426 4.101 4.527 -0.000 0.000 0.293 206 F C 2.316 178.142 175.800 0.044 0.000 1.096 206 F CA 1.880 59.901 58.000 0.034 0.000 1.241 206 F CB -0.471 38.553 39.000 0.040 0.000 0.959 206 F HN 0.049 nan 8.300 nan 0.000 0.499 207 Y N 0.941 121.553 120.300 0.519 0.000 2.097 207 Y HA -0.138 4.412 4.550 -0.000 0.000 0.282 207 Y C 2.046 178.059 175.900 0.189 0.000 1.152 207 Y CA 1.170 59.446 58.100 0.294 0.000 1.136 207 Y CB -1.491 36.855 38.460 -0.189 0.000 0.975 207 Y HN 0.142 nan 8.280 nan 0.000 0.498 208 S N 1.104 116.984 115.700 0.300 0.000 3.805 208 S HA -0.063 4.407 4.470 -0.000 0.000 0.456 208 S C -0.047 174.636 174.600 0.138 0.000 1.125 208 S CA 0.196 58.522 58.200 0.210 0.000 0.905 208 S CB -0.056 63.238 63.200 0.157 0.000 0.653 208 S HN 0.416 nan 8.310 nan 0.000 0.483 209 R N 0.000 120.573 120.500 0.121 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.144 56.100 0.073 0.000 0.921 209 R CB 0.000 30.336 30.300 0.059 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535