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 1ds6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDSKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASY ENVRAKWFPE DATA SEQUENCE VRHHCPSTPI ILVGTKLDLR DDKDTIEKLK EKKLAPITYP QGLALAKEID DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLCPQ P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 1.017 120.833 119.800 0.026 0.000 2.230 2 Q HA 0.730 5.073 4.340 0.005 0.000 0.253 2 Q C -1.056 174.966 176.000 0.036 0.000 0.919 2 Q CA -0.247 55.574 55.803 0.029 0.000 0.908 2 Q CB 1.877 30.632 28.738 0.029 0.000 1.245 2 Q HN 0.500 nan 8.270 nan 0.000 0.437 3 A N 5.147 127.988 122.820 0.035 0.000 2.319 3 A HA 0.612 4.935 4.320 0.005 0.000 0.310 3 A C -1.005 176.605 177.584 0.044 0.000 1.152 3 A CA -0.590 51.473 52.037 0.045 0.000 0.783 3 A CB 0.551 19.578 19.000 0.044 0.000 1.184 3 A HN 0.765 nan 8.150 nan 0.000 0.474 4 I N 2.357 122.961 120.570 0.056 0.000 2.418 4 I HA 0.334 4.507 4.170 0.005 0.000 0.287 4 I C -0.015 176.143 176.117 0.068 0.000 1.008 4 I CA -0.547 60.782 61.300 0.049 0.000 1.104 4 I CB 2.040 40.072 38.000 0.053 0.000 1.264 4 I HN 0.689 nan 8.210 nan 0.000 0.438 5 K N 6.059 126.475 120.400 0.027 0.000 2.234 5 K HA 0.460 4.783 4.320 0.005 0.000 0.277 5 K C -1.268 175.301 176.600 -0.052 0.000 1.038 5 K CA -0.331 55.970 56.287 0.023 0.000 0.888 5 K CB 1.478 33.929 32.500 -0.081 0.000 1.091 5 K HN 0.716 nan 8.250 nan 0.000 0.467 6 C N 5.184 124.517 119.300 0.055 0.000 2.369 6 C HA 0.601 5.064 4.460 0.005 0.000 0.322 6 C C -0.895 174.120 174.990 0.043 0.000 1.258 6 C CA -0.472 58.550 59.018 0.007 0.000 1.487 6 C CB 0.486 28.298 27.740 0.121 0.000 2.165 6 C HN 0.625 nan 8.230 nan 0.000 0.483 7 V N 6.684 126.500 119.914 -0.163 0.000 2.459 7 V HA 0.520 4.644 4.120 0.005 0.000 0.295 7 V C -0.238 175.936 176.094 0.134 0.000 1.029 7 V CA -0.426 61.859 62.300 -0.025 0.000 0.874 7 V CB 1.834 33.509 31.823 -0.247 0.000 0.985 7 V HN 0.717 nan 8.190 nan 0.000 0.438 8 V N 5.842 125.878 119.914 0.204 0.000 2.347 8 V HA 0.602 4.725 4.120 0.005 0.000 0.280 8 V C -0.034 176.122 176.094 0.103 0.000 1.021 8 V CA -0.439 61.951 62.300 0.150 0.000 0.847 8 V CB 1.481 33.388 31.823 0.139 0.000 0.990 8 V HN 0.749 nan 8.190 nan 0.000 0.444 9 V N 1.980 121.900 119.914 0.010 0.000 3.113 9 V HA 1.168 5.291 4.120 0.005 0.000 0.316 9 V C 0.130 175.903 176.094 -0.535 0.000 1.125 9 V CA -0.103 62.054 62.300 -0.238 0.000 1.026 9 V CB 1.596 33.320 31.823 -0.164 0.000 1.080 9 V HN 1.451 nan 8.190 nan 0.000 0.444 10 G N 0.563 108.627 108.800 -1.227 0.000 2.361 10 G HA2 0.276 4.239 3.960 0.005 0.000 0.305 10 G HA3 0.276 4.239 3.960 0.005 0.000 0.305 10 G C -1.623 172.781 174.900 -0.828 0.000 1.367 10 G CA -0.606 43.741 45.100 -1.255 0.000 0.951 10 G HN 0.941 nan 8.290 nan 0.000 0.615 11 D N -0.129 120.188 120.400 -0.139 0.000 2.419 11 D HA 0.448 5.091 4.640 0.005 0.000 0.236 11 D C 1.308 177.679 176.300 0.118 0.000 1.165 11 D CA 1.353 55.504 54.000 0.251 0.000 0.882 11 D CB 0.649 41.643 40.800 0.323 0.000 1.201 11 D HN 0.774 nan 8.370 nan 0.000 0.443 12 G N -0.338 108.565 108.800 0.172 0.000 2.491 12 G HA2 0.391 4.354 3.960 0.005 0.000 0.242 12 G HA3 0.391 4.354 3.960 0.005 0.000 0.242 12 G C 0.691 175.651 174.900 0.100 0.000 1.266 12 G CA 0.163 45.334 45.100 0.120 0.000 0.844 12 G HN 0.890 nan 8.290 nan 0.000 0.571 13 A N -0.258 122.606 122.820 0.074 0.000 3.396 13 A HA -0.227 4.096 4.320 0.005 0.000 0.267 13 A C 1.889 179.512 177.584 0.065 0.000 1.139 13 A CA 2.219 54.296 52.037 0.067 0.000 1.115 13 A CB -2.244 16.801 19.000 0.075 0.000 1.133 13 A HN 2.209 nan 8.150 nan 0.000 0.920 14 V N -3.402 116.547 119.914 0.058 0.000 3.217 14 V HA 0.502 4.626 4.120 0.005 0.000 0.264 14 V C 1.863 177.971 176.094 0.023 0.000 1.135 14 V CA 1.569 63.897 62.300 0.047 0.000 1.142 14 V CB -0.259 31.592 31.823 0.046 0.000 0.754 14 V HN 2.514 nan 8.190 nan 0.000 0.484 15 G N 0.192 109.009 108.800 0.027 0.000 2.141 15 G HA2 -0.204 3.759 3.960 0.005 0.000 0.164 15 G HA3 -0.204 3.759 3.960 0.005 0.000 0.164 15 G C 0.541 175.453 174.900 0.021 0.000 1.009 15 G CA 0.286 45.408 45.100 0.036 0.000 0.677 15 G HN 0.477 nan 8.290 nan 0.000 0.508 16 K N -0.240 120.164 120.400 0.007 0.000 2.009 16 K HA -0.089 4.234 4.320 0.005 0.000 0.210 16 K C 2.570 179.184 176.600 0.022 0.000 1.049 16 K CA 1.984 58.280 56.287 0.015 0.000 0.929 16 K CB -0.335 32.168 32.500 0.006 0.000 0.714 16 K HN 0.336 nan 8.250 nan 0.000 0.440 17 T N 1.057 115.608 114.554 -0.004 0.000 2.708 17 T HA -0.158 4.195 4.350 0.005 0.000 0.266 17 T C 2.222 176.827 174.700 -0.159 0.000 1.037 17 T CA 1.306 63.371 62.100 -0.058 0.000 1.146 17 T CB -0.485 68.349 68.868 -0.056 0.000 0.865 17 T HN 0.296 nan 8.240 nan 0.000 0.435 18 C N 1.033 120.260 119.300 -0.121 0.000 2.413 18 C HA 0.024 4.487 4.460 0.005 0.000 0.277 18 C C 2.672 177.647 174.990 -0.026 0.000 1.265 18 C CA 0.250 59.183 59.018 -0.143 0.000 1.752 18 C CB -1.453 26.281 27.740 -0.009 0.000 1.998 18 C HN 0.538 nan 8.230 nan 0.000 0.489 19 L N 0.238 121.485 121.223 0.040 0.000 2.017 19 L HA -0.142 4.201 4.340 0.005 0.000 0.208 19 L C 2.367 179.314 176.870 0.128 0.000 1.073 19 L CA 1.836 56.747 54.840 0.119 0.000 0.745 19 L CB -0.302 41.827 42.059 0.117 0.000 0.894 19 L HN 0.311 nan 8.230 nan 0.000 0.432 20 L N -0.866 120.361 121.223 0.006 0.000 2.072 20 L HA -0.167 4.177 4.340 0.005 0.000 0.205 20 L C 2.453 179.036 176.870 -0.478 0.000 1.079 20 L CA 1.104 55.874 54.840 -0.116 0.000 0.752 20 L CB -0.393 41.630 42.059 -0.061 0.000 0.906 20 L HN 0.267 nan 8.230 nan 0.000 0.436 21 I N -1.027 119.124 120.570 -0.699 0.000 2.252 21 I HA -0.276 3.898 4.170 0.005 0.000 0.245 21 I C 2.829 178.745 176.117 -0.334 0.000 1.102 21 I CA 1.184 62.034 61.300 -0.750 0.000 1.385 21 I CB -0.260 37.367 38.000 -0.621 0.000 1.064 21 I HN 0.199 nan 8.210 nan 0.000 0.414 22 S N 0.182 115.782 115.700 -0.167 0.000 2.356 22 S HA -0.266 4.207 4.470 0.005 0.000 0.223 22 S C 2.172 176.772 174.600 -0.000 0.000 1.032 22 S CA 1.515 59.709 58.200 -0.010 0.000 1.005 22 S CB -0.407 62.887 63.200 0.157 0.000 0.867 22 S HN 0.486 nan 8.310 nan 0.000 0.449 23 Y N 2.430 122.658 120.300 -0.121 0.000 2.163 23 Y HA -0.110 4.444 4.550 0.006 0.000 0.288 23 Y C 2.757 178.526 175.900 -0.219 0.000 1.136 23 Y CA 2.336 60.331 58.100 -0.175 0.000 1.147 23 Y CB -1.120 37.115 38.460 -0.374 0.000 0.987 23 Y HN 0.483 nan 8.280 nan 0.000 0.509 24 T N -3.517 110.808 114.554 -0.382 0.000 2.896 24 T HA -0.119 4.234 4.350 0.005 0.000 0.263 24 T C 1.711 176.231 174.700 -0.300 0.000 1.050 24 T CA 1.556 63.419 62.100 -0.395 0.000 1.140 24 T CB -1.074 67.710 68.868 -0.139 0.000 0.877 24 T HN 0.484 nan 8.240 nan 0.000 0.457 25 T N -1.743 112.673 114.554 -0.230 0.000 3.044 25 T HA 0.188 4.541 4.350 0.005 0.000 0.250 25 T C 1.054 175.671 174.700 -0.138 0.000 1.081 25 T CA 0.426 62.423 62.100 -0.171 0.000 1.040 25 T CB -0.538 68.249 68.868 -0.136 0.000 0.962 25 T HN 0.368 nan 8.240 nan 0.000 0.506 26 N N 0.777 119.392 118.700 -0.141 0.000 2.829 26 N HA -0.139 4.604 4.740 0.005 0.000 0.250 26 N C -0.408 175.081 175.510 -0.035 0.000 1.090 26 N CA 0.855 53.853 53.050 -0.088 0.000 0.781 26 N CB -1.489 36.942 38.487 -0.093 0.000 1.124 26 N HN 1.045 nan 8.380 nan 0.000 0.559 27 A N -0.373 122.431 122.820 -0.027 0.000 2.547 27 A HA 0.587 4.910 4.320 0.005 0.000 0.297 27 A C -0.882 176.730 177.584 0.046 0.000 1.056 27 A CA -0.668 51.380 52.037 0.019 0.000 0.688 27 A CB 0.632 19.629 19.000 -0.004 0.000 1.282 27 A HN 0.256 nan 8.150 nan 0.000 0.400 28 F N 3.523 123.446 119.950 -0.045 0.000 2.456 28 F HA 0.503 5.033 4.527 0.005 0.000 0.358 28 F C -1.333 174.441 175.800 -0.044 0.000 1.095 28 F CA -1.177 56.795 58.000 -0.047 0.000 1.216 28 F CB 0.944 39.925 39.000 -0.032 0.000 1.125 28 F HN 0.514 nan 8.300 nan 0.000 0.549 29 P HA -0.021 nan 4.420 nan 0.000 0.208 29 P C 0.481 177.581 177.300 -0.333 0.000 1.189 29 P CA 2.114 64.908 63.100 -0.510 0.000 0.931 29 P CB -0.414 30.913 31.700 -0.622 0.000 0.783 30 G N -0.279 108.250 108.800 -0.452 0.000 2.366 30 G HA2 -0.291 3.672 3.960 0.005 0.000 0.299 30 G HA3 -0.291 3.672 3.960 0.005 0.000 0.299 30 G C 0.223 175.130 174.900 0.012 0.000 1.020 30 G CA 0.973 46.077 45.100 0.006 0.000 1.026 30 G HN 0.567 nan 8.290 nan 0.000 0.512 31 E N -2.002 118.179 120.200 -0.032 0.000 3.284 31 E HA 0.187 4.540 4.350 0.005 0.000 0.250 31 E C -0.676 175.958 176.600 0.057 0.000 1.167 31 E CA -0.603 55.816 56.400 0.031 0.000 1.689 31 E CB -0.100 29.628 29.700 0.047 0.000 2.504 31 E HN 0.576 nan 8.360 nan 0.000 1.028 32 Y N 2.953 123.228 120.300 -0.042 0.000 2.341 32 Y HA 0.613 5.167 4.550 0.006 0.000 0.340 32 Y C -0.991 174.878 175.900 -0.052 0.000 0.997 32 Y CA -0.444 57.638 58.100 -0.030 0.000 1.149 32 Y CB 0.691 39.142 38.460 -0.016 0.000 1.171 32 Y HN 0.182 nan 8.280 nan 0.000 0.494 33 I N 9.717 129.859 120.570 -0.713 0.000 2.439 33 I HA 0.333 4.506 4.170 0.005 0.000 0.283 33 I C -2.197 173.466 176.117 -0.756 0.000 1.023 33 I CA -2.119 58.790 61.300 -0.652 0.000 1.100 33 I CB 1.733 39.533 38.000 -0.334 0.000 1.238 33 I HN 0.542 nan 8.210 nan 0.000 0.445 34 P HA 0.136 nan 4.420 nan 0.000 0.272 34 P C 0.546 177.772 177.300 -0.123 0.000 1.230 34 P CA -0.161 62.741 63.100 -0.330 0.000 0.788 34 P CB 1.042 32.692 31.700 -0.083 0.000 0.949 35 T N -0.345 114.198 114.554 -0.019 0.000 2.833 35 T HA -0.010 4.343 4.350 0.005 0.000 0.269 35 T C 0.881 175.601 174.700 0.035 0.000 1.054 35 T CA 0.937 63.049 62.100 0.020 0.000 1.135 35 T CB -0.147 68.756 68.868 0.058 0.000 0.869 35 T HN 0.352 nan 8.240 nan 0.000 0.466 36 V N 0.560 120.502 119.914 0.047 0.000 2.851 36 V HA 0.574 4.697 4.120 0.005 0.000 0.307 36 V C -1.515 174.664 176.094 0.142 0.000 1.129 36 V CA -1.488 60.861 62.300 0.081 0.000 0.932 36 V CB 1.751 33.602 31.823 0.047 0.000 1.024 36 V HN 0.208 nan 8.190 nan 0.000 0.426 37 F N 4.873 124.818 119.950 -0.007 0.000 2.410 37 F HA 0.476 5.006 4.527 0.005 0.000 0.334 37 F C 0.656 176.444 175.800 -0.020 0.000 1.134 37 F CA -0.543 57.464 58.000 0.011 0.000 1.227 37 F CB 0.736 39.761 39.000 0.041 0.000 1.194 37 F HN 0.604 nan 8.300 nan 0.000 0.571 38 D N 2.914 122.979 120.400 -0.559 0.000 2.344 38 D HA 0.040 4.683 4.640 0.005 0.000 0.244 38 D C -0.488 175.272 176.300 -0.900 0.000 1.134 38 D CA -0.121 53.483 54.000 -0.660 0.000 0.930 38 D CB 0.408 40.804 40.800 -0.673 0.000 1.175 38 D HN 0.375 nan 8.370 nan 0.000 0.437 39 N N 0.923 119.122 118.700 -0.835 0.000 2.452 39 N HA 0.130 4.873 4.740 0.005 0.000 0.266 39 N C -0.839 174.117 175.510 -0.923 0.000 1.175 39 N CA 0.377 52.928 53.050 -0.832 0.000 0.945 39 N CB 0.126 38.011 38.487 -1.003 0.000 1.063 39 N HN 0.313 nan 8.380 nan 0.000 0.472 40 Y N -0.687 119.416 120.300 -0.328 0.000 2.576 40 Y HA 0.434 4.987 4.550 0.005 0.000 0.346 40 Y C 0.241 176.087 175.900 -0.089 0.000 1.018 40 Y CA -0.977 57.005 58.100 -0.196 0.000 1.050 40 Y CB 1.977 40.351 38.460 -0.142 0.000 1.280 40 Y HN 0.298 nan 8.280 nan 0.000 0.474 41 S N 1.226 117.000 115.700 0.124 0.000 2.519 41 S HA 0.817 5.290 4.470 0.005 0.000 0.309 41 S C -1.114 173.533 174.600 0.079 0.000 1.100 41 S CA -0.539 57.715 58.200 0.090 0.000 1.059 41 S CB 0.538 63.771 63.200 0.055 0.000 1.008 41 S HN 0.752 nan 8.310 nan 0.000 0.478 42 A N 4.821 127.691 122.820 0.082 0.000 2.260 42 A HA 0.481 4.804 4.320 0.005 0.000 0.308 42 A C 0.014 177.629 177.584 0.052 0.000 1.254 42 A CA -0.752 51.312 52.037 0.045 0.000 0.874 42 A CB 0.138 19.179 19.000 0.069 0.000 1.153 42 A HN 0.899 nan 8.150 nan 0.000 0.527 43 N N 2.435 121.149 118.700 0.023 0.000 2.439 43 N HA 0.325 5.068 4.740 0.005 0.000 0.243 43 N C -0.691 174.837 175.510 0.030 0.000 1.088 43 N CA 0.011 53.078 53.050 0.027 0.000 0.940 43 N CB 1.246 39.740 38.487 0.012 0.000 1.180 43 N HN 0.369 nan 8.380 nan 0.000 0.505 44 V N 2.311 122.257 119.914 0.053 0.000 3.019 44 V HA 0.494 4.617 4.120 0.005 0.000 0.317 44 V C 0.131 176.256 176.094 0.052 0.000 1.094 44 V CA -0.810 61.528 62.300 0.063 0.000 1.000 44 V CB 2.336 34.224 31.823 0.108 0.000 1.060 44 V HN 0.553 nan 8.190 nan 0.000 0.443 45 M N 2.327 121.957 119.600 0.050 0.000 2.243 45 M HA 0.519 5.002 4.480 0.005 0.000 0.324 45 M C -1.186 175.141 176.300 0.046 0.000 1.031 45 M CA -0.413 54.911 55.300 0.041 0.000 0.949 45 M CB 1.608 34.226 32.600 0.030 0.000 1.615 45 M HN 0.382 nan 8.290 nan 0.000 0.430 46 V N 3.891 123.830 119.914 0.042 0.000 2.380 46 V HA 0.231 4.355 4.120 0.005 0.000 0.268 46 V C -0.777 175.336 176.094 0.031 0.000 1.008 46 V CA -0.781 61.543 62.300 0.041 0.000 0.823 46 V CB 0.657 32.507 31.823 0.045 0.000 1.053 46 V HN 0.920 nan 8.190 nan 0.000 0.446 47 D N 3.971 124.387 120.400 0.027 0.000 3.357 47 D HA -0.192 4.451 4.640 0.005 0.000 0.238 47 D C 1.066 177.379 176.300 0.020 0.000 1.126 47 D CA 1.257 55.270 54.000 0.022 0.000 0.984 47 D CB -0.855 39.958 40.800 0.020 0.000 0.925 47 D HN 1.280 nan 8.370 nan 0.000 0.414 48 S N -1.272 114.439 115.700 0.019 0.000 3.225 48 S HA -0.362 4.111 4.470 0.005 0.000 0.308 48 S C 0.224 174.836 174.600 0.019 0.000 1.270 48 S CA 1.818 60.028 58.200 0.017 0.000 1.011 48 S CB -1.278 61.931 63.200 0.014 0.000 1.138 48 S HN 0.629 nan 8.310 nan 0.000 0.661 49 K N 1.934 122.348 120.400 0.023 0.000 2.263 49 K HA 0.487 4.810 4.320 0.005 0.000 0.272 49 K C -3.064 173.553 176.600 0.028 0.000 1.033 49 K CA -2.199 54.103 56.287 0.025 0.000 0.884 49 K CB 1.186 33.702 32.500 0.027 0.000 1.107 49 K HN 0.138 nan 8.250 nan 0.000 0.460 50 P HA 0.095 nan 4.420 nan 0.000 0.277 50 P C -0.972 176.348 177.300 0.033 0.000 1.354 50 P CA -0.291 62.826 63.100 0.027 0.000 0.891 50 P CB 0.683 32.396 31.700 0.022 0.000 1.058 51 V N 4.712 124.651 119.914 0.041 0.000 2.495 51 V HA 0.330 4.453 4.120 0.005 0.000 0.298 51 V C 0.167 176.294 176.094 0.056 0.000 1.031 51 V CA -0.501 61.829 62.300 0.050 0.000 0.871 51 V CB 1.906 33.764 31.823 0.059 0.000 0.988 51 V HN 0.299 nan 8.190 nan 0.000 0.432 52 N N 3.456 122.190 118.700 0.057 0.000 2.609 52 N HA 0.427 5.170 4.740 0.005 0.000 0.234 52 N C -0.863 174.697 175.510 0.082 0.000 1.001 52 N CA -0.344 52.743 53.050 0.062 0.000 0.926 52 N CB 1.125 39.643 38.487 0.051 0.000 1.130 52 N HN 0.581 nan 8.380 nan 0.000 0.510 53 L N 2.350 123.635 121.223 0.102 0.000 2.295 53 L HA 0.535 4.879 4.340 0.005 0.000 0.288 53 L C 0.549 177.509 176.870 0.151 0.000 1.079 53 L CA -0.316 54.605 54.840 0.134 0.000 0.830 53 L CB 0.131 42.288 42.059 0.165 0.000 1.200 53 L HN 0.448 nan 8.230 nan 0.000 0.438 54 G N 6.402 115.306 108.800 0.174 0.000 2.355 54 G HA2 0.490 4.453 3.960 0.005 0.000 0.276 54 G HA3 0.490 4.453 3.960 0.005 0.000 0.276 54 G C -0.741 174.341 174.900 0.303 0.000 1.198 54 G CA -0.555 44.670 45.100 0.209 0.000 0.876 54 G HN 0.590 nan 8.290 nan 0.000 0.478 55 L N 1.690 123.042 121.223 0.216 0.000 2.317 55 L HA 0.552 4.895 4.340 0.005 0.000 0.281 55 L C -1.005 175.985 176.870 0.200 0.000 1.024 55 L CA -0.849 54.166 54.840 0.292 0.000 0.810 55 L CB 1.904 44.127 42.059 0.273 0.000 1.240 55 L HN 0.492 nan 8.230 nan 0.000 0.427 56 W N 1.729 123.096 121.300 0.111 0.000 2.715 56 W HA 0.356 5.020 4.660 0.006 0.000 0.331 56 W C -0.175 176.419 176.519 0.124 0.000 1.031 56 W CA -0.513 56.884 57.345 0.087 0.000 1.237 56 W CB 1.351 30.841 29.460 0.050 0.000 1.378 56 W HN 0.303 nan 8.180 nan 0.000 0.454 57 D N 1.256 121.836 120.400 0.301 0.000 2.387 57 D HA 0.622 5.265 4.640 0.005 0.000 0.251 57 D C -0.205 176.226 176.300 0.218 0.000 1.141 57 D CA 0.109 54.254 54.000 0.241 0.000 0.987 57 D CB 1.479 42.416 40.800 0.228 0.000 1.116 57 D HN 0.289 nan 8.370 nan 0.000 0.491 58 T N -2.022 112.628 114.554 0.159 0.000 2.916 58 T HA 0.716 5.069 4.350 0.005 0.000 0.305 58 T C -0.765 173.997 174.700 0.104 0.000 1.119 58 T CA -1.048 61.139 62.100 0.144 0.000 1.008 58 T CB 1.346 70.318 68.868 0.172 0.000 1.129 58 T HN 0.372 nan 8.240 nan 0.000 0.480 59 A N 1.116 124.000 122.820 0.106 0.000 2.310 59 A HA 0.640 4.964 4.320 0.005 0.000 0.300 59 A C 1.440 179.167 177.584 0.237 0.000 1.269 59 A CA -0.181 51.942 52.037 0.145 0.000 0.909 59 A CB -0.357 18.695 19.000 0.086 0.000 1.144 59 A HN 1.267 nan 8.150 nan 0.000 0.540 60 G N 1.833 110.762 108.800 0.216 0.000 2.534 60 G HA2 0.061 4.024 3.960 0.005 0.000 0.217 60 G HA3 0.061 4.024 3.960 0.005 0.000 0.217 60 G C 0.670 175.820 174.900 0.418 0.000 1.128 60 G CA 0.141 45.430 45.100 0.315 0.000 0.784 60 G HN 0.770 nan 8.290 nan 0.000 0.542 61 Q N -0.067 119.921 119.800 0.313 0.000 2.354 61 Q HA 0.122 4.465 4.340 0.005 0.000 0.310 61 Q C 1.240 177.338 176.000 0.164 0.000 1.104 61 Q CA 0.292 56.223 55.803 0.215 0.000 0.968 61 Q CB 0.819 29.647 28.738 0.150 0.000 1.251 61 Q HN 0.454 nan 8.270 nan 0.000 0.411 62 E N 1.447 121.690 120.200 0.071 0.000 2.153 62 E HA -0.224 4.129 4.350 0.005 0.000 0.194 62 E C 0.350 176.922 176.600 -0.046 0.000 0.988 62 E CA 1.305 57.712 56.400 0.012 0.000 0.811 62 E CB 0.227 29.917 29.700 -0.015 0.000 0.746 62 E HN 0.681 nan 8.360 nan 0.000 0.466 63 D N -0.887 119.426 120.400 -0.146 0.000 2.218 63 D HA -0.174 4.469 4.640 0.005 0.000 0.204 63 D C 0.454 176.523 176.300 -0.386 0.000 0.976 63 D CA 0.993 54.800 54.000 -0.321 0.000 0.853 63 D CB -0.015 40.466 40.800 -0.531 0.000 0.939 63 D HN 0.379 nan 8.370 nan 0.000 0.481 64 Y N 0.164 120.497 120.300 0.055 0.000 2.658 64 Y HA 0.136 4.689 4.550 0.005 0.000 0.276 64 Y C 0.988 176.915 175.900 0.045 0.000 1.167 64 Y CA -0.682 57.448 58.100 0.050 0.000 1.230 64 Y CB 0.497 38.996 38.460 0.064 0.000 1.144 64 Y HN -0.178 nan 8.280 nan 0.000 0.529 65 D N 0.492 120.966 120.400 0.124 0.000 2.265 65 D HA -0.159 4.485 4.640 0.005 0.000 0.208 65 D C 2.074 178.410 176.300 0.059 0.000 0.977 65 D CA 1.169 55.218 54.000 0.082 0.000 0.871 65 D CB 0.155 40.968 40.800 0.022 0.000 0.925 65 D HN 0.223 nan 8.370 nan 0.000 0.485 66 R N -0.546 119.996 120.500 0.069 0.000 2.173 66 R HA 0.128 4.471 4.340 0.005 0.000 0.208 66 R C 1.844 178.168 176.300 0.040 0.000 1.035 66 R CA 0.253 56.385 56.100 0.054 0.000 1.004 66 R CB -0.090 30.243 30.300 0.055 0.000 0.917 66 R HN 0.111 nan 8.270 nan 0.000 0.462 67 L N 0.122 121.393 121.223 0.080 0.000 2.168 67 L HA 0.186 4.529 4.340 0.005 0.000 0.203 67 L C 2.179 179.023 176.870 -0.044 0.000 1.078 67 L CA 1.361 56.226 54.840 0.041 0.000 0.780 67 L CB -0.436 41.679 42.059 0.093 0.000 0.939 67 L HN 0.020 nan 8.230 nan 0.000 0.451 68 R N 0.081 120.564 120.500 -0.028 0.000 2.103 68 R HA -0.162 4.181 4.340 0.005 0.000 0.242 68 R C -0.708 175.314 176.300 -0.464 0.000 1.142 68 R CA 2.132 58.167 56.100 -0.109 0.000 0.960 68 R CB -1.428 28.901 30.300 0.048 0.000 0.858 68 R HN 0.308 nan 8.270 nan 0.000 0.439 69 P HA -0.088 nan 4.420 nan 0.000 0.231 69 P C 0.628 177.546 177.300 -0.637 0.000 1.158 69 P CA 0.921 63.286 63.100 -1.225 0.000 0.763 69 P CB -0.034 31.127 31.700 -0.900 0.000 0.805 70 L N -0.919 120.113 121.223 -0.318 0.000 2.362 70 L HA -0.077 4.266 4.340 0.005 0.000 0.219 70 L C 1.983 178.779 176.870 -0.123 0.000 1.134 70 L CA 1.661 56.417 54.840 -0.140 0.000 0.807 70 L CB -0.977 41.047 42.059 -0.059 0.000 0.927 70 L HN 0.166 nan 8.230 nan 0.000 0.447 71 S N -2.205 113.392 115.700 -0.171 0.000 2.548 71 S HA -0.027 4.446 4.470 0.005 0.000 0.215 71 S C 1.749 176.255 174.600 -0.157 0.000 0.976 71 S CA -0.201 57.890 58.200 -0.182 0.000 0.908 71 S CB -0.212 62.987 63.200 -0.002 0.000 0.781 71 S HN 0.268 nan 8.310 nan 0.000 0.519 72 Y N 2.317 122.547 120.300 -0.116 0.000 2.242 72 Y HA 0.247 4.801 4.550 0.007 0.000 0.291 72 Y C -1.673 174.169 175.900 -0.097 0.000 1.137 72 Y CA -1.590 56.498 58.100 -0.020 0.000 1.181 72 Y CB -2.367 36.192 38.460 0.165 0.000 0.989 72 Y HN 0.232 nan 8.280 nan 0.000 0.527 73 P HA -0.008 nan 4.420 nan 0.000 0.264 73 P C 0.020 177.263 177.300 -0.095 0.000 1.183 73 P CA 1.051 64.152 63.100 0.002 0.000 0.763 73 P CB 0.264 31.963 31.700 -0.002 0.000 0.807 74 Q N -1.264 118.495 119.800 -0.067 0.000 2.465 74 Q HA -0.159 4.185 4.340 0.005 0.000 0.248 74 Q C -0.328 175.579 176.000 -0.155 0.000 0.819 74 Q CA 1.272 57.021 55.803 -0.091 0.000 1.219 74 Q CB -2.703 25.987 28.738 -0.081 0.000 1.472 74 Q HN 0.448 nan 8.270 nan 0.000 0.630 75 T N 0.482 114.909 114.554 -0.211 0.000 2.851 75 T HA 0.103 4.457 4.350 0.005 0.000 0.298 75 T C 0.831 175.391 174.700 -0.233 0.000 0.977 75 T CA -0.210 61.679 62.100 -0.351 0.000 1.126 75 T CB 0.709 69.165 68.868 -0.686 0.000 0.916 75 T HN 0.095 nan 8.240 nan 0.000 0.529 76 D N 1.403 121.686 120.400 -0.196 0.000 2.277 76 D HA 0.125 4.768 4.640 0.005 0.000 0.209 76 D C 0.427 176.674 176.300 -0.088 0.000 0.970 76 D CA 0.629 54.570 54.000 -0.099 0.000 0.874 76 D CB 0.652 41.421 40.800 -0.052 0.000 0.982 76 D HN 0.286 nan 8.370 nan 0.000 0.504 77 V N 0.455 120.272 119.914 -0.162 0.000 2.924 77 V HA 0.335 4.459 4.120 0.005 0.000 0.300 77 V C -1.842 174.149 176.094 -0.172 0.000 1.227 77 V CA -0.768 61.481 62.300 -0.085 0.000 0.954 77 V CB 1.910 33.722 31.823 -0.019 0.000 1.055 77 V HN -0.179 nan 8.190 nan 0.000 0.429 78 F N 5.705 125.635 119.950 -0.033 0.000 2.422 78 F HA 0.657 5.186 4.527 0.004 0.000 0.333 78 F C 0.111 175.890 175.800 -0.035 0.000 1.095 78 F CA -0.661 57.312 58.000 -0.045 0.000 1.038 78 F CB 1.891 40.848 39.000 -0.072 0.000 1.156 78 F HN 0.246 nan 8.300 nan 0.000 0.483 79 L N 5.144 126.474 121.223 0.179 0.000 2.294 79 L HA 0.460 4.803 4.340 0.005 0.000 0.283 79 L C -0.683 176.228 176.870 0.069 0.000 1.015 79 L CA -0.392 54.481 54.840 0.056 0.000 0.831 79 L CB 1.129 43.166 42.059 -0.037 0.000 1.217 79 L HN 0.509 nan 8.230 nan 0.000 0.420 80 I N 2.801 123.410 120.570 0.066 0.000 2.297 80 I HA 0.239 4.412 4.170 0.005 0.000 0.291 80 I C -0.141 176.008 176.117 0.054 0.000 1.033 80 I CA -0.249 61.078 61.300 0.046 0.000 1.253 80 I CB 1.184 39.243 38.000 0.099 0.000 1.396 80 I HN 0.603 nan 8.210 nan 0.000 0.476 81 C N 6.724 126.013 119.300 -0.018 0.000 2.366 81 C HA 0.733 5.196 4.460 0.005 0.000 0.345 81 C C -0.176 174.883 174.990 0.114 0.000 1.209 81 C CA -0.634 58.383 59.018 -0.003 0.000 2.050 81 C CB 0.520 28.215 27.740 -0.074 0.000 2.359 81 C HN 0.695 nan 8.230 nan 0.000 0.527 82 F N 0.067 120.041 119.950 0.040 0.000 2.619 82 F HA 0.643 5.172 4.527 0.004 0.000 0.308 82 F C -0.474 175.387 175.800 0.101 0.000 1.097 82 F CA -0.663 57.393 58.000 0.093 0.000 0.953 82 F CB 0.959 40.051 39.000 0.154 0.000 1.287 82 F HN 0.453 nan 8.300 nan 0.000 0.446 83 S N 3.358 119.137 115.700 0.131 0.000 2.523 83 S HA 0.347 4.820 4.470 0.005 0.000 0.275 83 S C 0.827 175.497 174.600 0.115 0.000 1.281 83 S CA -0.681 57.527 58.200 0.013 0.000 1.050 83 S CB 0.594 63.846 63.200 0.087 0.000 0.937 83 S HN 0.836 nan 8.310 nan 0.000 0.492 84 L N 4.423 125.620 121.223 -0.043 0.000 2.450 84 L HA -0.025 4.318 4.340 0.005 0.000 0.224 84 L C 1.492 178.445 176.870 0.138 0.000 1.149 84 L CA 0.627 55.536 54.840 0.117 0.000 0.816 84 L CB -0.324 41.754 42.059 0.031 0.000 0.932 84 L HN 0.780 nan 8.230 nan 0.000 0.449 85 V N -5.679 114.295 119.914 0.100 0.000 3.121 85 V HA 0.257 4.380 4.120 0.005 0.000 0.344 85 V C 0.461 176.612 176.094 0.094 0.000 1.390 85 V CA -0.273 62.074 62.300 0.078 0.000 1.177 85 V CB 0.429 32.280 31.823 0.045 0.000 1.163 85 V HN 0.169 nan 8.190 nan 0.000 0.484 86 S N 1.034 116.824 115.700 0.150 0.000 2.524 86 S HA 0.557 5.030 4.470 0.005 0.000 0.227 86 S C -1.949 172.762 174.600 0.185 0.000 1.304 86 S CA -0.787 57.505 58.200 0.153 0.000 1.185 86 S CB 1.808 65.107 63.200 0.164 0.000 1.104 86 S HN 0.229 nan 8.310 nan 0.000 0.475 87 P HA -0.037 nan 4.420 nan 0.000 0.218 87 P C 1.412 178.797 177.300 0.141 0.000 1.148 87 P CA 1.125 64.257 63.100 0.054 0.000 0.822 87 P CB 0.182 31.874 31.700 -0.014 0.000 0.784 88 A N 0.037 122.936 122.820 0.132 0.000 1.933 88 A HA -0.179 4.144 4.320 0.005 0.000 0.218 88 A C 2.327 180.021 177.584 0.183 0.000 1.175 88 A CA 2.209 54.327 52.037 0.135 0.000 0.628 88 A CB -1.521 17.544 19.000 0.109 0.000 0.814 88 A HN 0.340 nan 8.150 nan 0.000 0.444 89 S N -1.825 114.015 115.700 0.234 0.000 2.428 89 S HA -0.166 4.307 4.470 0.005 0.000 0.230 89 S C 1.872 176.659 174.600 0.311 0.000 1.014 89 S CA 1.139 59.517 58.200 0.297 0.000 0.957 89 S CB -0.763 62.627 63.200 0.315 0.000 0.784 89 S HN 0.648 nan 8.310 nan 0.000 0.499 90 Y N 2.419 122.767 120.300 0.080 0.000 2.163 90 Y HA -0.021 4.532 4.550 0.005 0.000 0.288 90 Y C 2.408 178.227 175.900 -0.134 0.000 1.136 90 Y CA 1.857 59.822 58.100 -0.225 0.000 1.147 90 Y CB -0.200 38.046 38.460 -0.357 0.000 0.987 90 Y HN 0.136 nan 8.280 nan 0.000 0.509 91 E N 0.203 120.485 120.200 0.137 0.000 2.208 91 E HA -0.168 4.185 4.350 0.005 0.000 0.193 91 E C 1.674 178.278 176.600 0.007 0.000 0.988 91 E CA 0.554 56.976 56.400 0.038 0.000 0.828 91 E CB -0.365 29.393 29.700 0.098 0.000 0.763 91 E HN 0.560 nan 8.360 nan 0.000 0.478 92 N N 0.645 119.393 118.700 0.081 0.000 2.381 92 N HA -0.093 4.650 4.740 0.005 0.000 0.182 92 N C 1.791 177.369 175.510 0.113 0.000 1.025 92 N CA 0.400 53.500 53.050 0.083 0.000 0.888 92 N CB 0.245 38.858 38.487 0.211 0.000 0.965 92 N HN 0.018 nan 8.380 nan 0.000 0.438 93 V N 0.960 120.970 119.914 0.160 0.000 2.358 93 V HA -0.142 3.981 4.120 0.005 0.000 0.246 93 V C 2.562 178.694 176.094 0.063 0.000 1.047 93 V CA 1.324 63.736 62.300 0.188 0.000 1.035 93 V CB -0.378 31.450 31.823 0.009 0.000 0.658 93 V HN 0.273 nan 8.190 nan 0.000 0.452 94 R N 0.225 120.685 120.500 -0.066 0.000 2.066 94 R HA -0.113 4.230 4.340 0.005 0.000 0.232 94 R C 2.173 178.472 176.300 -0.003 0.000 1.131 94 R CA 1.707 57.776 56.100 -0.052 0.000 0.955 94 R CB -0.333 29.895 30.300 -0.121 0.000 0.851 94 R HN 0.478 nan 8.270 nan 0.000 0.432 95 A N 0.013 122.807 122.820 -0.043 0.000 2.021 95 A HA -0.040 4.283 4.320 0.005 0.000 0.216 95 A C 1.855 179.355 177.584 -0.139 0.000 1.163 95 A CA 1.052 53.045 52.037 -0.072 0.000 0.676 95 A CB 0.039 18.996 19.000 -0.072 0.000 0.818 95 A HN 0.349 nan 8.150 nan 0.000 0.453 96 K N -2.278 117.990 120.400 -0.220 0.000 2.524 96 K HA 0.078 4.402 4.320 0.005 0.000 0.210 96 K C 1.642 178.004 176.600 -0.396 0.000 1.340 96 K CA 0.116 56.143 56.287 -0.433 0.000 0.880 96 K CB -0.305 31.727 32.500 -0.780 0.000 1.616 96 K HN 0.387 nan 8.250 nan 0.000 0.457 97 W N 0.797 122.122 121.300 0.043 0.000 2.333 97 W HA -0.172 4.490 4.660 0.004 0.000 0.316 97 W C 2.050 178.584 176.519 0.024 0.000 1.215 97 W CA 0.813 58.181 57.345 0.038 0.000 1.278 97 W CB -0.530 28.963 29.460 0.055 0.000 1.154 97 W HN 0.169 nan 8.180 nan 0.000 0.486 98 F N 1.599 121.608 119.950 0.099 0.000 2.102 98 F HA -0.059 4.470 4.527 0.005 0.000 0.298 98 F C -0.802 174.985 175.800 -0.022 0.000 1.105 98 F CA 0.911 58.912 58.000 0.002 0.000 1.239 98 F CB -1.935 37.048 39.000 -0.028 0.000 0.991 98 F HN -0.280 nan 8.300 nan 0.000 0.474 99 P HA -0.202 nan 4.420 nan 0.000 0.215 99 P C 1.500 178.693 177.300 -0.180 0.000 1.153 99 P CA 2.139 65.058 63.100 -0.301 0.000 0.853 99 P CB -0.146 31.460 31.700 -0.157 0.000 0.788 100 E N -0.397 119.762 120.200 -0.068 0.000 2.047 100 E HA -0.136 4.217 4.350 0.005 0.000 0.191 100 E C 1.790 178.467 176.600 0.128 0.000 0.987 100 E CA 1.098 57.562 56.400 0.106 0.000 0.799 100 E CB -0.394 29.386 29.700 0.134 0.000 0.752 100 E HN -0.078 nan 8.360 nan 0.000 0.449 101 V N 1.243 121.081 119.914 -0.125 0.000 2.427 101 V HA -0.188 3.936 4.120 0.005 0.000 0.248 101 V C 2.499 178.396 176.094 -0.328 0.000 1.051 101 V CA 1.478 63.495 62.300 -0.472 0.000 1.048 101 V CB -0.465 30.916 31.823 -0.738 0.000 0.666 101 V HN 0.227 nan 8.190 nan 0.000 0.456 102 R N -0.629 119.679 120.500 -0.320 0.000 2.119 102 R HA -0.089 4.254 4.340 0.005 0.000 0.222 102 R C 2.202 178.405 176.300 -0.160 0.000 1.088 102 R CA 1.411 57.330 56.100 -0.301 0.000 0.984 102 R CB -0.797 29.150 30.300 -0.587 0.000 0.884 102 R HN 0.723 nan 8.270 nan 0.000 0.447 103 H N -0.101 118.857 119.070 -0.187 0.000 2.357 103 H HA -0.049 4.510 4.556 0.005 0.000 0.301 103 H C 1.683 176.893 175.328 -0.197 0.000 1.082 103 H CA 1.842 57.778 56.048 -0.187 0.000 1.342 103 H CB 0.079 29.718 29.762 -0.205 0.000 1.389 103 H HN 0.262 nan 8.280 nan 0.000 0.511 104 H N -1.847 117.203 119.070 -0.034 0.000 2.497 104 H HA 0.192 4.750 4.556 0.005 0.000 0.282 104 H C 0.172 175.499 175.328 -0.002 0.000 1.003 104 H CA 0.936 56.992 56.048 0.013 0.000 1.307 104 H CB 0.400 30.352 29.762 0.317 0.000 1.437 104 H HN 0.266 nan 8.280 nan 0.000 0.544 105 C N 1.582 120.919 119.300 0.061 0.000 3.287 105 C HA 0.195 4.658 4.460 0.005 0.000 0.260 105 C C -1.532 173.458 174.990 0.001 0.000 1.133 105 C CA -1.111 57.945 59.018 0.063 0.000 1.402 105 C CB 1.302 29.162 27.740 0.201 0.000 1.832 105 C HN 0.203 nan 8.230 nan 0.000 0.509 106 P HA -0.118 nan 4.420 nan 0.000 0.219 106 P C 1.390 178.692 177.300 0.004 0.000 1.146 106 P CA 1.544 64.622 63.100 -0.037 0.000 0.808 106 P CB 0.217 31.886 31.700 -0.052 0.000 0.779 107 S N -4.261 111.453 115.700 0.024 0.000 2.540 107 S HA 0.100 4.573 4.470 0.005 0.000 0.222 107 S C 0.901 175.536 174.600 0.059 0.000 1.008 107 S CA -0.218 58.004 58.200 0.037 0.000 0.939 107 S CB -0.970 62.245 63.200 0.024 0.000 0.865 107 S HN -0.004 nan 8.310 nan 0.000 0.499 108 T N 4.581 119.188 114.554 0.088 0.000 2.834 108 T HA 0.352 4.705 4.350 0.005 0.000 0.298 108 T C -2.770 172.017 174.700 0.145 0.000 0.966 108 T CA -1.459 60.715 62.100 0.123 0.000 1.141 108 T CB 0.049 69.038 68.868 0.201 0.000 0.905 108 T HN 0.089 nan 8.240 nan 0.000 0.535 109 P HA 0.228 nan 4.420 nan 0.000 0.266 109 P C -0.685 176.702 177.300 0.145 0.000 1.195 109 P CA 0.115 63.277 63.100 0.102 0.000 0.768 109 P CB 0.345 32.084 31.700 0.064 0.000 0.838 110 I N 3.518 124.162 120.570 0.123 0.000 2.509 110 I HA 0.371 4.544 4.170 0.005 0.000 0.293 110 I C -0.332 175.834 176.117 0.082 0.000 1.020 110 I CA -0.779 60.599 61.300 0.132 0.000 1.088 110 I CB 1.652 39.731 38.000 0.131 0.000 1.267 110 I HN 0.058 nan 8.210 nan 0.000 0.430 111 I N 6.568 127.182 120.570 0.073 0.000 2.382 111 I HA 0.280 4.453 4.170 0.005 0.000 0.286 111 I C -0.419 175.732 176.117 0.057 0.000 1.002 111 I CA -0.700 60.623 61.300 0.038 0.000 1.135 111 I CB 1.569 39.556 38.000 -0.021 0.000 1.288 111 I HN 0.339 nan 8.210 nan 0.000 0.448 112 L N 8.454 129.742 121.223 0.108 0.000 2.290 112 L HA 0.421 4.764 4.340 0.005 0.000 0.284 112 L C -0.440 176.536 176.870 0.177 0.000 1.078 112 L CA 0.092 55.050 54.840 0.197 0.000 0.815 112 L CB 1.109 43.334 42.059 0.276 0.000 1.162 112 L HN 0.314 nan 8.230 nan 0.000 0.435 113 V N 4.743 124.709 119.914 0.086 0.000 2.444 113 V HA 0.604 4.727 4.120 0.005 0.000 0.294 113 V C 0.547 176.473 176.094 -0.280 0.000 1.022 113 V CA -0.542 61.690 62.300 -0.113 0.000 0.850 113 V CB 1.374 33.094 31.823 -0.172 0.000 0.992 113 V HN 0.886 nan 8.190 nan 0.000 0.426 114 G N 2.781 111.331 108.800 -0.417 0.000 2.327 114 G HA2 0.550 4.513 3.960 0.005 0.000 0.302 114 G HA3 0.550 4.513 3.960 0.005 0.000 0.302 114 G C 0.172 174.800 174.900 -0.454 0.000 1.113 114 G CA -0.091 44.550 45.100 -0.765 0.000 0.921 114 G HN 0.773 nan 8.290 nan 0.000 0.425 115 T N -0.476 113.820 114.554 -0.430 0.000 2.912 115 T HA 0.482 4.835 4.350 0.005 0.000 0.280 115 T C 0.402 175.015 174.700 -0.145 0.000 0.989 115 T CA -0.727 61.243 62.100 -0.218 0.000 0.995 115 T CB 1.166 69.946 68.868 -0.147 0.000 1.077 115 T HN 0.647 nan 8.240 nan 0.000 0.531 116 K N -0.047 120.299 120.400 -0.090 0.000 3.096 116 K HA -0.148 4.175 4.320 0.005 0.000 0.266 116 K C 0.616 177.178 176.600 -0.063 0.000 1.043 116 K CA 0.390 56.638 56.287 -0.066 0.000 0.758 116 K CB -1.647 30.832 32.500 -0.035 0.000 1.260 116 K HN 0.522 nan 8.250 nan 0.000 0.481 117 L N 1.760 122.939 121.223 -0.073 0.000 2.191 117 L HA -0.177 4.166 4.340 0.005 0.000 0.212 117 L C 2.161 179.005 176.870 -0.044 0.000 1.103 117 L CA 2.453 57.262 54.840 -0.052 0.000 0.769 117 L CB -0.261 41.763 42.059 -0.059 0.000 0.908 117 L HN 0.432 nan 8.230 nan 0.000 0.438 118 D N -0.845 119.517 120.400 -0.063 0.000 2.264 118 D HA -0.237 4.406 4.640 0.005 0.000 0.208 118 D C 1.877 178.148 176.300 -0.048 0.000 0.966 118 D CA 1.204 55.166 54.000 -0.064 0.000 0.864 118 D CB -0.317 40.425 40.800 -0.097 0.000 0.933 118 D HN 0.482 nan 8.370 nan 0.000 0.499 119 L N -0.164 121.035 121.223 -0.040 0.000 2.529 119 L HA 0.165 4.508 4.340 0.005 0.000 0.223 119 L C 2.726 179.592 176.870 -0.007 0.000 1.113 119 L CA -0.155 54.671 54.840 -0.023 0.000 0.861 119 L CB -0.180 41.868 42.059 -0.017 0.000 1.012 119 L HN -0.073 nan 8.230 nan 0.000 0.461 120 R N 0.570 121.068 120.500 -0.003 0.000 2.120 120 R HA -0.156 4.187 4.340 0.005 0.000 0.234 120 R C 1.106 177.411 176.300 0.008 0.000 1.123 120 R CA 1.517 57.624 56.100 0.013 0.000 0.975 120 R CB 0.129 30.445 30.300 0.026 0.000 0.866 120 R HN 0.238 nan 8.270 nan 0.000 0.446 121 D N 0.016 120.416 120.400 -0.001 0.000 2.339 121 D HA -0.028 4.615 4.640 0.005 0.000 0.217 121 D C -0.553 175.744 176.300 -0.005 0.000 1.050 121 D CA 0.288 54.286 54.000 -0.003 0.000 0.856 121 D CB -0.074 40.721 40.800 -0.008 0.000 0.922 121 D HN 0.223 nan 8.370 nan 0.000 0.518 122 D N 0.737 121.133 120.400 -0.007 0.000 2.382 122 D HA 0.004 4.647 4.640 0.005 0.000 0.259 122 D C 1.211 177.510 176.300 -0.002 0.000 1.224 122 D CA 0.140 54.135 54.000 -0.007 0.000 0.894 122 D CB 0.791 41.585 40.800 -0.010 0.000 1.127 122 D HN -0.164 nan 8.370 nan 0.000 0.487 123 K N 2.477 122.876 120.400 -0.002 0.000 2.032 123 K HA -0.181 4.143 4.320 0.005 0.000 0.209 123 K C 1.123 177.725 176.600 0.002 0.000 1.048 123 K CA 1.583 57.870 56.287 0.000 0.000 0.927 123 K CB -0.004 32.496 32.500 -0.001 0.000 0.712 123 K HN 0.473 nan 8.250 nan 0.000 0.441 124 D N -0.122 120.279 120.400 0.002 0.000 2.117 124 D HA -0.107 4.537 4.640 0.005 0.000 0.197 124 D C 1.840 178.145 176.300 0.007 0.000 0.987 124 D CA 1.327 55.330 54.000 0.005 0.000 0.829 124 D CB -0.227 40.575 40.800 0.005 0.000 0.961 124 D HN 0.136 nan 8.370 nan 0.000 0.460 125 T N 0.350 114.908 114.554 0.007 0.000 2.746 125 T HA -0.087 4.266 4.350 0.005 0.000 0.267 125 T C 2.111 176.818 174.700 0.012 0.000 1.039 125 T CA 0.653 62.759 62.100 0.010 0.000 1.142 125 T CB -0.243 68.630 68.868 0.009 0.000 0.866 125 T HN 0.155 nan 8.240 nan 0.000 0.444 126 I N 0.866 121.441 120.570 0.009 0.000 2.226 126 I HA -0.168 4.005 4.170 0.005 0.000 0.245 126 I C 2.764 178.885 176.117 0.008 0.000 1.100 126 I CA 1.417 62.722 61.300 0.008 0.000 1.374 126 I CB -0.362 37.642 38.000 0.006 0.000 1.057 126 I HN 0.331 nan 8.210 nan 0.000 0.413 127 E N 1.202 121.406 120.200 0.007 0.000 2.110 127 E HA -0.262 4.091 4.350 0.005 0.000 0.193 127 E C 2.068 178.674 176.600 0.009 0.000 0.988 127 E CA 1.273 57.678 56.400 0.007 0.000 0.804 127 E CB 0.182 29.886 29.700 0.006 0.000 0.745 127 E HN 0.224 nan 8.360 nan 0.000 0.458 128 K N 0.354 120.761 120.400 0.011 0.000 2.057 128 K HA -0.075 4.248 4.320 0.005 0.000 0.207 128 K C 2.015 178.623 176.600 0.015 0.000 1.049 128 K CA 0.918 57.213 56.287 0.014 0.000 0.931 128 K CB -0.176 32.334 32.500 0.017 0.000 0.714 128 K HN 0.167 nan 8.250 nan 0.000 0.440 129 L N 0.398 121.630 121.223 0.015 0.000 2.056 129 L HA -0.131 4.212 4.340 0.005 0.000 0.207 129 L C 2.395 179.271 176.870 0.010 0.000 1.078 129 L CA 1.182 56.031 54.840 0.014 0.000 0.749 129 L CB -0.337 41.731 42.059 0.015 0.000 0.901 129 L HN 0.163 nan 8.230 nan 0.000 0.433 130 K N 0.455 120.860 120.400 0.007 0.000 2.280 130 K HA -0.187 4.136 4.320 0.005 0.000 0.202 130 K C 1.798 178.401 176.600 0.005 0.000 1.047 130 K CA 1.172 57.462 56.287 0.005 0.000 0.942 130 K CB 0.119 32.622 32.500 0.004 0.000 0.739 130 K HN 0.377 nan 8.250 nan 0.000 0.457 131 E N 0.254 120.459 120.200 0.008 0.000 2.106 131 E HA -0.137 4.216 4.350 0.005 0.000 0.192 131 E C 1.073 177.678 176.600 0.009 0.000 0.984 131 E CA 1.025 57.429 56.400 0.008 0.000 0.806 131 E CB 0.184 29.890 29.700 0.010 0.000 0.750 131 E HN 0.258 nan 8.360 nan 0.000 0.458 132 K N 0.517 120.923 120.400 0.010 0.000 2.437 132 K HA 0.105 4.429 4.320 0.005 0.000 0.198 132 K C -0.261 176.344 176.600 0.008 0.000 1.024 132 K CA 0.035 56.328 56.287 0.011 0.000 1.148 132 K CB 0.360 32.869 32.500 0.015 0.000 0.860 132 K HN -0.046 nan 8.250 nan 0.000 0.515 133 K N 0.646 121.049 120.400 0.005 0.000 3.125 133 K HA -0.178 4.145 4.320 0.005 0.000 0.268 133 K C -0.844 175.755 176.600 -0.001 0.000 1.078 133 K CA 0.321 56.609 56.287 0.002 0.000 0.775 133 K CB -1.172 31.328 32.500 0.001 0.000 1.253 133 K HN 0.036 nan 8.250 nan 0.000 0.486 134 L N -0.317 120.906 121.223 0.000 0.000 2.309 134 L HA 0.846 5.189 4.340 0.005 0.000 0.261 134 L C -0.168 176.698 176.870 -0.006 0.000 1.021 134 L CA -0.637 54.201 54.840 -0.004 0.000 0.823 134 L CB 1.952 44.014 42.059 0.006 0.000 1.366 134 L HN 0.228 nan 8.230 nan 0.000 0.423 135 A N 1.141 123.952 122.820 -0.016 0.000 2.556 135 A HA 0.927 5.250 4.320 0.005 0.000 0.294 135 A C -2.818 174.756 177.584 -0.017 0.000 1.091 135 A CA -1.324 50.705 52.037 -0.014 0.000 0.704 135 A CB 1.277 20.265 19.000 -0.021 0.000 1.300 135 A HN 0.499 nan 8.150 nan 0.000 0.406 136 P HA 0.269 nan 4.420 nan 0.000 0.272 136 P C -0.532 176.765 177.300 -0.004 0.000 1.230 136 P CA -0.287 62.823 63.100 0.015 0.000 0.788 136 P CB 0.322 32.039 31.700 0.029 0.000 0.949 137 I N 1.490 122.078 120.570 0.029 0.000 2.452 137 I HA 0.071 4.244 4.170 0.005 0.000 0.287 137 I C 1.287 177.455 176.117 0.084 0.000 1.079 137 I CA 0.242 61.541 61.300 -0.003 0.000 1.387 137 I CB -0.297 37.787 38.000 0.139 0.000 1.404 137 I HN 0.417 nan 8.210 nan 0.000 0.522 138 T N 3.185 117.763 114.554 0.041 0.000 2.816 138 T HA 0.131 4.485 4.350 0.005 0.000 0.282 138 T C 1.188 175.997 174.700 0.182 0.000 0.993 138 T CA -0.211 61.953 62.100 0.107 0.000 0.994 138 T CB 0.933 69.843 68.868 0.069 0.000 1.025 138 T HN 0.535 nan 8.240 nan 0.000 0.529 139 Y N 2.057 122.429 120.300 0.121 0.000 2.128 139 Y HA 0.040 4.592 4.550 0.004 0.000 0.284 139 Y C -0.901 175.064 175.900 0.108 0.000 1.154 139 Y CA 1.495 59.710 58.100 0.192 0.000 1.149 139 Y CB -1.383 37.171 38.460 0.157 0.000 0.976 139 Y HN 0.515 nan 8.280 nan 0.000 0.505 140 P HA -0.173 nan 4.420 nan 0.000 0.217 140 P C 1.134 178.364 177.300 -0.116 0.000 1.150 140 P CA 2.083 65.166 63.100 -0.029 0.000 0.832 140 P CB -0.064 31.662 31.700 0.043 0.000 0.787 141 Q N -1.163 118.587 119.800 -0.083 0.000 2.079 141 Q HA -0.054 4.289 4.340 0.005 0.000 0.200 141 Q C 2.364 178.312 176.000 -0.087 0.000 0.974 141 Q CA 1.565 57.308 55.803 -0.101 0.000 0.840 141 Q CB -0.899 27.730 28.738 -0.182 0.000 0.898 141 Q HN 0.263 nan 8.270 nan 0.000 0.430 142 G N 0.946 109.653 108.800 -0.156 0.000 2.402 142 G HA2 -0.232 3.732 3.960 0.005 0.000 0.216 142 G HA3 -0.232 3.732 3.960 0.005 0.000 0.216 142 G C 1.354 175.639 174.900 -1.024 0.000 1.162 142 G CA 0.371 45.243 45.100 -0.381 0.000 0.777 142 G HN 0.218 nan 8.290 nan 0.000 0.539 143 L N 1.343 121.950 121.223 -1.026 0.000 2.131 143 L HA 0.173 4.516 4.340 0.005 0.000 0.210 143 L C 2.978 179.595 176.870 -0.421 0.000 1.092 143 L CA 1.804 56.177 54.840 -0.779 0.000 0.759 143 L CB -0.503 41.206 42.059 -0.584 0.000 0.903 143 L HN 0.236 nan 8.230 nan 0.000 0.435 144 A N -0.995 121.641 122.820 -0.308 0.000 1.930 144 A HA -0.155 4.168 4.320 0.005 0.000 0.217 144 A C 2.176 179.628 177.584 -0.219 0.000 1.175 144 A CA 1.619 53.540 52.037 -0.192 0.000 0.627 144 A CB -0.811 18.122 19.000 -0.112 0.000 0.815 144 A HN 0.428 nan 8.150 nan 0.000 0.443 145 L N -0.275 120.783 121.223 -0.276 0.000 2.093 145 L HA 0.019 4.362 4.340 0.005 0.000 0.208 145 L C 2.585 179.241 176.870 -0.357 0.000 1.085 145 L CA 1.967 56.579 54.840 -0.381 0.000 0.755 145 L CB -0.705 40.967 42.059 -0.645 0.000 0.904 145 L HN 0.321 nan 8.230 nan 0.000 0.435 146 A N -0.546 122.072 122.820 -0.337 0.000 1.933 146 A HA -0.257 4.066 4.320 0.005 0.000 0.218 146 A C 2.460 179.919 177.584 -0.209 0.000 1.175 146 A CA 1.942 53.837 52.037 -0.235 0.000 0.628 146 A CB -0.581 18.311 19.000 -0.180 0.000 0.814 146 A HN 0.504 nan 8.150 nan 0.000 0.444 147 K N -0.155 120.125 120.400 -0.200 0.000 2.057 147 K HA -0.159 4.164 4.320 0.005 0.000 0.206 147 K C 1.842 178.333 176.600 -0.182 0.000 1.050 147 K CA 1.555 57.750 56.287 -0.154 0.000 0.935 147 K CB -0.188 32.236 32.500 -0.126 0.000 0.715 147 K HN 0.601 nan 8.250 nan 0.000 0.439 148 E N 0.489 120.557 120.200 -0.221 0.000 2.153 148 E HA -0.173 4.180 4.350 0.005 0.000 0.194 148 E C 1.744 178.119 176.600 -0.376 0.000 0.988 148 E CA 1.438 57.694 56.400 -0.240 0.000 0.811 148 E CB -0.150 29.412 29.700 -0.230 0.000 0.746 148 E HN 0.584 nan 8.360 nan 0.000 0.466 149 I N -2.463 117.784 120.570 -0.537 0.000 3.928 149 I HA 0.141 4.314 4.170 0.005 0.000 0.335 149 I C -0.640 175.139 176.117 -0.563 0.000 1.325 149 I CA -0.228 60.452 61.300 -1.034 0.000 1.107 149 I CB 0.357 37.595 38.000 -1.270 0.000 1.014 149 I HN -0.231 nan 8.210 nan 0.000 0.400 150 D N 2.502 122.736 120.400 -0.276 0.000 2.708 150 D HA -0.161 4.482 4.640 0.005 0.000 0.236 150 D C 0.465 176.722 176.300 -0.071 0.000 1.146 150 D CA 1.317 55.247 54.000 -0.117 0.000 0.662 150 D CB -1.240 39.538 40.800 -0.037 0.000 1.059 150 D HN 0.756 nan 8.370 nan 0.000 0.428 151 S N -2.128 113.516 115.700 -0.092 0.000 2.593 151 S HA 0.339 4.812 4.470 0.005 0.000 0.269 151 S C 1.546 176.149 174.600 0.006 0.000 1.334 151 S CA -0.704 57.481 58.200 -0.024 0.000 1.015 151 S CB 2.163 65.355 63.200 -0.012 0.000 0.912 151 S HN -0.013 nan 8.310 nan 0.000 0.541 152 V N 0.742 120.672 119.914 0.028 0.000 2.667 152 V HA 0.171 4.294 4.120 0.005 0.000 0.252 152 V C 0.814 176.928 176.094 0.033 0.000 1.065 152 V CA 1.617 63.935 62.300 0.029 0.000 1.083 152 V CB -1.036 30.807 31.823 0.033 0.000 0.692 152 V HN 0.922 nan 8.190 nan 0.000 0.468 153 K N -1.169 119.257 120.400 0.044 0.000 2.572 153 K HA 0.371 4.694 4.320 0.005 0.000 0.263 153 K C -1.813 174.854 176.600 0.111 0.000 0.932 153 K CA -0.606 55.717 56.287 0.060 0.000 0.838 153 K CB 1.685 34.199 32.500 0.023 0.000 1.366 153 K HN -0.042 nan 8.250 nan 0.000 0.425 154 Y N 4.724 125.020 120.300 -0.007 0.000 2.328 154 Y HA 0.686 5.238 4.550 0.004 0.000 0.337 154 Y C -1.649 174.264 175.900 0.023 0.000 0.966 154 Y CA -0.850 57.247 58.100 -0.005 0.000 1.136 154 Y CB 0.752 39.183 38.460 -0.048 0.000 1.170 154 Y HN 0.483 nan 8.280 nan 0.000 0.470 155 L N 5.516 126.384 121.223 -0.591 0.000 2.409 155 L HA 0.587 4.931 4.340 0.005 0.000 0.262 155 L C -1.035 175.456 176.870 -0.631 0.000 0.992 155 L CA -0.951 53.579 54.840 -0.517 0.000 0.817 155 L CB 2.751 44.650 42.059 -0.266 0.000 1.350 155 L HN 0.538 nan 8.230 nan 0.000 0.411 156 E N 1.317 121.265 120.200 -0.420 0.000 2.222 156 E HA 0.638 4.992 4.350 0.005 0.000 0.267 156 E C -1.222 175.268 176.600 -0.183 0.000 0.884 156 E CA -0.685 55.541 56.400 -0.292 0.000 0.764 156 E CB 2.547 32.150 29.700 -0.161 0.000 1.169 156 E HN 0.704 nan 8.360 nan 0.000 0.413 157 C N -0.090 119.112 119.300 -0.164 0.000 3.323 157 C HA 0.853 5.316 4.460 0.005 0.000 0.324 157 C C -0.698 174.237 174.990 -0.093 0.000 1.428 157 C CA -0.891 58.059 59.018 -0.113 0.000 1.368 157 C CB 1.433 29.106 27.740 -0.112 0.000 1.731 157 C HN 0.616 nan 8.230 nan 0.000 0.455 158 S N -0.297 115.363 115.700 -0.066 0.000 2.733 158 S HA 0.648 5.122 4.470 0.005 0.000 0.294 158 S C 0.519 175.093 174.600 -0.043 0.000 1.149 158 S CA 0.310 58.467 58.200 -0.072 0.000 1.034 158 S CB 1.373 64.517 63.200 -0.092 0.000 1.015 158 S HN 1.945 nan 8.310 nan 0.000 0.486 159 A N 4.736 127.550 122.820 -0.011 0.000 2.014 159 A HA 0.112 4.435 4.320 0.005 0.000 0.218 159 A C 1.850 179.430 177.584 -0.006 0.000 1.163 159 A CA 1.034 53.129 52.037 0.097 0.000 0.652 159 A CB -0.590 18.559 19.000 0.248 0.000 0.808 159 A HN 0.903 nan 8.150 nan 0.000 0.449 160 L N 0.016 121.002 121.223 -0.395 0.000 2.027 160 L HA -0.135 4.208 4.340 0.005 0.000 0.206 160 L C 2.617 179.284 176.870 -0.337 0.000 1.074 160 L CA 2.382 56.729 54.840 -0.820 0.000 0.745 160 L CB -0.233 41.292 42.059 -0.890 0.000 0.898 160 L HN 0.536 nan 8.230 nan 0.000 0.433 161 T N -4.824 109.611 114.554 -0.198 0.000 3.037 161 T HA 0.094 4.447 4.350 0.005 0.000 0.251 161 T C 1.018 175.688 174.700 -0.050 0.000 1.079 161 T CA 0.414 62.450 62.100 -0.107 0.000 1.067 161 T CB 0.261 69.074 68.868 -0.092 0.000 0.948 161 T HN 0.544 nan 8.240 nan 0.000 0.496 162 Q N -0.386 119.394 119.800 -0.033 0.000 2.429 162 Q HA -0.171 4.173 4.340 0.005 0.000 0.232 162 Q C 0.315 176.321 176.000 0.010 0.000 0.724 162 Q CA 0.461 56.274 55.803 0.017 0.000 1.287 162 Q CB -1.424 27.337 28.738 0.039 0.000 1.429 162 Q HN 0.688 nan 8.270 nan 0.000 0.721 163 R N 0.520 121.009 120.500 -0.019 0.000 2.421 163 R HA 0.238 4.581 4.340 0.005 0.000 0.305 163 R C 1.316 177.601 176.300 -0.025 0.000 1.039 163 R CA 1.518 57.604 56.100 -0.023 0.000 1.003 163 R CB 0.020 30.298 30.300 -0.038 0.000 0.959 163 R HN 0.366 nan 8.270 nan 0.000 0.427 164 G N 3.766 112.555 108.800 -0.018 0.000 2.175 164 G HA2 -0.352 3.611 3.960 0.005 0.000 0.265 164 G HA3 -0.352 3.611 3.960 0.005 0.000 0.265 164 G C 0.492 175.377 174.900 -0.026 0.000 0.979 164 G CA 0.505 45.586 45.100 -0.032 0.000 0.663 164 G HN 0.606 nan 8.290 nan 0.000 0.533 165 L N 0.810 122.046 121.223 0.021 0.000 1.994 165 L HA 0.180 4.524 4.340 0.005 0.000 0.208 165 L C 2.655 179.604 176.870 0.131 0.000 1.071 165 L CA 3.135 58.019 54.840 0.074 0.000 0.745 165 L CB -0.503 41.646 42.059 0.150 0.000 0.892 165 L HN 0.348 nan 8.230 nan 0.000 0.431 166 K N -1.456 119.053 120.400 0.182 0.000 2.147 166 K HA -0.165 4.158 4.320 0.005 0.000 0.205 166 K C 1.772 178.438 176.600 0.111 0.000 1.049 166 K CA 1.775 58.207 56.287 0.242 0.000 0.936 166 K CB -0.138 32.500 32.500 0.229 0.000 0.722 166 K HN 0.425 nan 8.250 nan 0.000 0.446 167 T N 0.591 115.164 114.554 0.032 0.000 2.833 167 T HA -0.102 4.251 4.350 0.005 0.000 0.269 167 T C 1.793 176.433 174.700 -0.099 0.000 1.054 167 T CA 1.261 63.349 62.100 -0.020 0.000 1.135 167 T CB -0.092 68.755 68.868 -0.035 0.000 0.869 167 T HN 0.011 nan 8.240 nan 0.000 0.466 168 V N 0.766 120.559 119.914 -0.202 0.000 2.343 168 V HA -0.129 3.994 4.120 0.005 0.000 0.247 168 V C 2.033 177.808 176.094 -0.533 0.000 1.051 168 V CA 1.661 63.711 62.300 -0.416 0.000 1.036 168 V CB -0.749 30.694 31.823 -0.634 0.000 0.654 168 V HN 0.444 nan 8.190 nan 0.000 0.451 169 F N 0.122 119.907 119.950 -0.276 0.000 2.367 169 F HA -0.024 4.507 4.527 0.006 0.000 0.298 169 F C 2.178 177.907 175.800 -0.118 0.000 1.094 169 F CA 0.993 58.821 58.000 -0.286 0.000 1.409 169 F CB -0.487 38.103 39.000 -0.682 0.000 1.064 169 F HN 0.179 nan 8.300 nan 0.000 0.528 170 D N 0.115 120.546 120.400 0.052 0.000 2.149 170 D HA -0.112 4.532 4.640 0.005 0.000 0.201 170 D C 2.107 178.417 176.300 0.017 0.000 0.972 170 D CA 0.966 55.000 54.000 0.057 0.000 0.835 170 D CB -0.220 40.613 40.800 0.055 0.000 0.966 170 D HN 0.205 nan 8.370 nan 0.000 0.476 171 E N 0.646 120.829 120.200 -0.029 0.000 2.152 171 E HA -0.027 4.326 4.350 0.005 0.000 0.192 171 E C 2.047 178.629 176.600 -0.030 0.000 0.983 171 E CA 0.476 56.856 56.400 -0.033 0.000 0.818 171 E CB -0.115 29.550 29.700 -0.058 0.000 0.758 171 E HN 0.183 nan 8.360 nan 0.000 0.467 172 A N 1.165 123.953 122.820 -0.052 0.000 1.933 172 A HA -0.150 4.173 4.320 0.005 0.000 0.218 172 A C 2.282 179.874 177.584 0.014 0.000 1.175 172 A CA 1.054 53.073 52.037 -0.030 0.000 0.628 172 A CB -0.541 18.436 19.000 -0.038 0.000 0.814 172 A HN 0.163 nan 8.150 nan 0.000 0.444 173 I N -1.365 119.226 120.570 0.034 0.000 2.233 173 I HA -0.185 3.988 4.170 0.005 0.000 0.243 173 I C 2.697 178.833 176.117 0.031 0.000 1.093 173 I CA 1.035 62.362 61.300 0.045 0.000 1.380 173 I CB -0.291 37.748 38.000 0.066 0.000 1.067 173 I HN 0.243 nan 8.210 nan 0.000 0.413 174 R N 0.669 121.184 120.500 0.025 0.000 2.193 174 R HA -0.095 4.248 4.340 0.005 0.000 0.229 174 R C 2.298 178.609 176.300 0.019 0.000 1.110 174 R CA 1.171 57.284 56.100 0.021 0.000 0.988 174 R CB -0.273 30.038 30.300 0.018 0.000 0.871 174 R HN 0.357 nan 8.270 nan 0.000 0.458 175 A N 0.217 123.046 122.820 0.016 0.000 2.015 175 A HA -0.065 4.258 4.320 0.005 0.000 0.219 175 A C 2.082 179.678 177.584 0.020 0.000 1.163 175 A CA 1.065 53.113 52.037 0.018 0.000 0.646 175 A CB 0.054 19.064 19.000 0.017 0.000 0.806 175 A HN 0.115 nan 8.150 nan 0.000 0.448 176 V N -0.506 119.420 119.914 0.019 0.000 2.575 176 V HA -0.029 4.094 4.120 0.005 0.000 0.242 176 V C 2.284 178.389 176.094 0.019 0.000 1.045 176 V CA 1.039 63.350 62.300 0.018 0.000 1.065 176 V CB -0.579 31.254 31.823 0.017 0.000 0.717 176 V HN 0.513 nan 8.190 nan 0.000 0.467 177 L N -0.454 120.781 121.223 0.022 0.000 2.291 177 L HA -0.013 4.330 4.340 0.005 0.000 0.214 177 L C 0.705 177.587 176.870 0.019 0.000 1.120 177 L CA 0.716 55.569 54.840 0.021 0.000 0.799 177 L CB -0.267 41.807 42.059 0.024 0.000 0.925 177 L HN 0.397 nan 8.230 nan 0.000 0.446 178 C N 0.208 119.519 119.300 0.019 0.000 3.414 178 C HA 0.304 4.768 4.460 0.005 0.000 0.208 178 C C -0.928 174.072 174.990 0.018 0.000 1.422 178 C CA -1.341 57.687 59.018 0.018 0.000 1.437 178 C CB -0.288 27.462 27.740 0.017 0.000 1.850 178 C HN 0.259 nan 8.230 nan 0.000 0.481 179 P HA 0.162 nan 4.420 nan 0.000 0.330 179 P C -0.703 176.608 177.300 0.018 0.000 1.434 179 P CA 0.727 63.839 63.100 0.019 0.000 0.873 179 P CB 0.557 32.269 31.700 0.019 0.000 2.146 180 Q N -1.518 118.292 119.800 0.018 0.000 2.597 180 Q HA 0.427 4.770 4.340 0.005 0.000 0.227 180 Q C -2.119 173.890 176.000 0.016 0.000 0.803 180 Q CA -0.466 55.347 55.803 0.017 0.000 1.030 180 Q CB 0.411 29.159 28.738 0.017 0.000 1.559 180 Q HN 0.567 nan 8.270 nan 0.000 0.481 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.108 63.100 0.013 0.000 0.800 181 P CB 0.000 31.706 31.700 0.011 0.000 0.726