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 2eoa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALHETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 E N 4.675 124.932 120.200 0.096 0.000 2.351 2 E HA 0.384 4.734 4.350 0.000 0.000 0.266 2 E C -1.728 174.940 176.600 0.113 0.000 1.031 2 E CA 0.212 56.667 56.400 0.092 0.000 0.911 2 E CB 0.614 30.400 29.700 0.144 0.000 0.986 2 E HN 0.562 nan 8.360 nan 0.000 0.446 3 L N 5.123 126.365 121.223 0.032 0.000 2.410 3 L HA 0.426 4.766 4.340 0.000 0.000 0.270 3 L C -1.164 175.653 176.870 -0.088 0.000 0.983 3 L CA -0.975 53.886 54.840 0.034 0.000 0.822 3 L CB 1.345 43.386 42.059 -0.031 0.000 1.285 3 L HN 0.606 nan 8.230 nan 0.000 0.409 4 W N 4.268 125.519 121.300 -0.081 0.000 2.314 4 W HA 0.461 5.121 4.660 -0.000 0.000 0.310 4 W C -0.671 175.732 176.519 -0.194 0.000 1.075 4 W CA -0.394 56.875 57.345 -0.127 0.000 1.253 4 W CB 1.219 30.584 29.460 -0.159 0.000 1.238 4 W HN 0.092 nan 8.180 nan 0.000 0.440 5 L N 5.454 126.645 121.223 -0.053 0.000 2.257 5 L HA 0.430 4.771 4.340 0.000 0.000 0.290 5 L C -0.304 176.511 176.870 -0.092 0.000 1.044 5 L CA -0.819 53.963 54.840 -0.097 0.000 0.810 5 L CB 0.616 42.613 42.059 -0.103 0.000 1.193 5 L HN 0.072 nan 8.230 nan 0.000 0.425 6 V N 4.806 124.615 119.914 -0.175 0.000 2.417 6 V HA 0.437 4.557 4.120 0.000 0.000 0.291 6 V C 0.440 176.482 176.094 -0.087 0.000 1.024 6 V CA -0.871 61.333 62.300 -0.161 0.000 0.861 6 V CB 2.108 33.687 31.823 -0.406 0.000 0.985 6 V HN 0.676 nan 8.190 nan 0.000 0.436 7 R N 3.314 123.779 120.500 -0.059 0.000 2.265 7 R HA 0.342 4.682 4.340 0.000 0.000 0.314 7 R C 0.220 176.463 176.300 -0.095 0.000 1.053 7 R CA -0.626 55.404 56.100 -0.116 0.000 0.931 7 R CB 0.542 30.765 30.300 -0.128 0.000 1.024 7 R HN 1.005 nan 8.270 nan 0.000 0.457 8 H N 1.795 120.862 119.070 -0.005 0.000 2.913 8 H HA 0.186 4.742 4.556 0.000 0.000 0.365 8 H C 0.578 175.931 175.328 0.041 0.000 1.155 8 H CA 0.033 56.092 56.048 0.018 0.000 1.417 8 H CB 0.241 29.966 29.762 -0.061 0.000 1.386 8 H HN 0.730 nan 8.280 nan 0.000 0.614 9 G N 0.582 109.532 108.800 0.250 0.000 2.699 9 G HA2 0.158 4.118 3.960 0.000 0.000 0.246 9 G HA3 0.158 4.118 3.960 0.000 0.000 0.246 9 G C -0.478 174.579 174.900 0.261 0.000 1.219 9 G CA -0.300 44.907 45.100 0.179 0.000 0.866 9 G HN 0.994 nan 8.290 nan 0.000 0.572 10 E N -1.283 119.010 120.200 0.155 0.000 2.404 10 E HA 0.439 4.789 4.350 0.000 0.000 0.261 10 E C 0.340 177.025 176.600 0.142 0.000 1.074 10 E CA -0.232 56.263 56.400 0.157 0.000 0.917 10 E CB 0.706 30.467 29.700 0.102 0.000 0.965 10 E HN 0.510 nan 8.360 nan 0.000 0.433 11 T N -0.587 114.056 114.554 0.149 0.000 2.910 11 T HA 0.287 4.637 4.350 0.000 0.000 0.287 11 T C 1.036 175.796 174.700 0.100 0.000 1.050 11 T CA -0.991 61.156 62.100 0.078 0.000 1.011 11 T CB 0.658 69.545 68.868 0.032 0.000 1.195 11 T HN 0.500 nan 8.240 nan 0.000 0.540 12 L N -0.780 120.480 121.223 0.061 0.000 2.131 12 L HA -0.017 4.324 4.340 0.000 0.000 0.210 12 L C 2.045 179.094 176.870 0.297 0.000 1.092 12 L CA 1.256 56.176 54.840 0.134 0.000 0.759 12 L CB -0.367 41.754 42.059 0.102 0.000 0.903 12 L HN 0.680 nan 8.230 nan 0.000 0.435 13 W N 0.063 121.395 121.300 0.053 0.000 2.699 13 W HA -0.086 4.574 4.660 0.000 0.000 0.249 13 W C 2.319 178.867 176.519 0.049 0.000 1.280 13 W CA 0.584 57.958 57.345 0.048 0.000 1.345 13 W CB -1.040 28.453 29.460 0.054 0.000 1.128 13 W HN 0.300 nan 8.180 nan 0.000 0.642 14 N N 1.339 120.199 118.700 0.267 0.000 2.135 14 N HA -0.164 4.576 4.740 0.000 0.000 0.186 14 N C 2.004 177.581 175.510 0.112 0.000 1.027 14 N CA 2.061 55.212 53.050 0.169 0.000 0.849 14 N CB -0.269 38.305 38.487 0.146 0.000 1.002 14 N HN 0.206 nan 8.380 nan 0.000 0.425 15 R N 0.040 120.607 120.500 0.111 0.000 2.148 15 R HA 0.065 4.405 4.340 0.000 0.000 0.223 15 R C 1.411 177.750 176.300 0.066 0.000 1.088 15 R CA 1.267 57.412 56.100 0.075 0.000 0.985 15 R CB -0.370 29.973 30.300 0.072 0.000 0.880 15 R HN 0.323 nan 8.270 nan 0.000 0.451 16 E N 0.503 120.759 120.200 0.093 0.000 2.299 16 E HA 0.042 4.392 4.350 0.000 0.000 0.193 16 E C 0.491 177.086 176.600 -0.007 0.000 0.998 16 E CA 0.436 56.866 56.400 0.049 0.000 0.851 16 E CB 0.260 30.005 29.700 0.075 0.000 0.795 16 E HN 0.649 nan 8.360 nan 0.000 0.492 17 G N 2.118 110.924 108.800 0.010 0.000 2.212 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.255 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.255 17 G C -0.219 174.635 174.900 -0.078 0.000 1.062 17 G CA 0.106 45.193 45.100 -0.022 0.000 0.815 17 G HN 0.093 nan 8.290 nan 0.000 0.497 18 R N -0.721 119.697 120.500 -0.136 0.000 2.532 18 R HA 0.569 4.909 4.340 0.000 0.000 0.295 18 R C 0.842 177.005 176.300 -0.228 0.000 0.968 18 R CA -1.002 54.886 56.100 -0.353 0.000 0.916 18 R CB 1.244 30.991 30.300 -0.922 0.000 1.124 18 R HN 0.222 nan 8.270 nan 0.000 0.463 19 L N 3.802 124.806 121.223 -0.364 0.000 2.534 19 L HA 0.033 4.374 4.340 0.000 0.000 0.271 19 L C -0.270 176.552 176.870 -0.081 0.000 1.178 19 L CA 0.013 54.558 54.840 -0.491 0.000 0.907 19 L CB 0.021 41.433 42.059 -1.079 0.000 1.164 19 L HN 0.315 nan 8.230 nan 0.000 0.482 20 L N 4.155 125.532 121.223 0.257 0.000 2.318 20 L HA 0.589 4.929 4.340 0.000 0.000 0.277 20 L C 0.240 177.499 176.870 0.648 0.000 1.008 20 L CA 0.298 55.491 54.840 0.588 0.000 0.846 20 L CB 1.178 43.564 42.059 0.545 0.000 1.220 20 L HN 0.545 nan 8.230 nan 0.000 0.423 21 G N 2.979 112.187 108.800 0.680 0.000 2.560 21 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 21 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 21 G C -0.091 175.057 174.900 0.414 0.000 2.038 21 G CA 0.072 45.436 45.100 0.441 0.000 0.728 21 G HN 0.575 nan 8.290 nan 0.000 0.784 22 W N 2.239 123.590 121.300 0.084 0.000 3.290 22 W HA 0.381 5.041 4.660 0.000 0.000 0.287 22 W C 0.523 177.035 176.519 -0.013 0.000 1.288 22 W CA -0.717 56.596 57.345 -0.052 0.000 1.725 22 W CB -0.800 28.515 29.460 -0.242 0.000 1.103 22 W HN -0.046 nan 8.180 nan 0.000 0.670 23 T N 1.312 116.032 114.554 0.276 0.000 2.817 23 T HA -0.076 4.275 4.350 0.000 0.000 0.295 23 T C 0.002 174.690 174.700 -0.020 0.000 0.958 23 T CA 0.206 62.376 62.100 0.116 0.000 1.157 23 T CB 0.664 69.590 68.868 0.096 0.000 0.898 23 T HN -0.165 nan 8.240 nan 0.000 0.536 24 D N 4.198 124.563 120.400 -0.058 0.000 2.688 24 D HA 0.163 4.803 4.640 0.000 0.000 0.228 24 D C 0.114 176.321 176.300 -0.153 0.000 1.116 24 D CA -0.151 53.792 54.000 -0.096 0.000 1.023 24 D CB -0.445 40.306 40.800 -0.081 0.000 1.100 24 D HN 0.440 nan 8.370 nan 0.000 0.487 25 L N 2.359 123.449 121.223 -0.223 0.000 2.417 25 L HA 0.351 4.691 4.340 0.000 0.000 0.268 25 L C -1.617 175.141 176.870 -0.186 0.000 1.158 25 L CA -1.505 53.173 54.840 -0.271 0.000 0.819 25 L CB 0.691 42.498 42.059 -0.420 0.000 1.112 25 L HN 0.179 nan 8.230 nan 0.000 0.458 26 P HA 0.268 nan 4.420 nan 0.000 0.280 26 P C -0.822 176.424 177.300 -0.090 0.000 1.272 26 P CA -0.661 62.373 63.100 -0.110 0.000 0.819 26 P CB 1.154 32.802 31.700 -0.087 0.000 1.122 27 L N 0.440 121.625 121.223 -0.062 0.000 2.436 27 L HA 0.256 4.596 4.340 0.000 0.000 0.265 27 L C 1.616 178.479 176.870 -0.012 0.000 1.168 27 L CA -0.265 54.561 54.840 -0.023 0.000 0.815 27 L CB 0.354 42.408 42.059 -0.007 0.000 1.109 27 L HN 0.504 nan 8.230 nan 0.000 0.462 28 T N -1.406 113.155 114.554 0.012 0.000 2.810 28 T HA 0.367 4.718 4.350 0.000 0.000 0.277 28 T C 1.119 175.828 174.700 0.015 0.000 0.973 28 T CA -0.158 61.950 62.100 0.014 0.000 0.949 28 T CB 1.274 70.160 68.868 0.030 0.000 1.075 28 T HN 0.618 nan 8.240 nan 0.000 0.537 29 A N 0.039 122.867 122.820 0.014 0.000 1.902 29 A HA -0.060 4.261 4.320 0.000 0.000 0.217 29 A C 2.260 179.855 177.584 0.019 0.000 1.181 29 A CA 1.967 54.011 52.037 0.013 0.000 0.623 29 A CB -1.216 17.791 19.000 0.011 0.000 0.818 29 A HN 0.936 nan 8.150 nan 0.000 0.443 30 E N 0.127 120.343 120.200 0.026 0.000 2.106 30 E HA -0.032 4.318 4.350 0.000 0.000 0.192 30 E C 1.957 178.581 176.600 0.039 0.000 0.984 30 E CA 1.395 57.813 56.400 0.031 0.000 0.806 30 E CB -0.805 28.915 29.700 0.034 0.000 0.750 30 E HN 0.406 nan 8.360 nan 0.000 0.458 31 G N 0.357 109.184 108.800 0.045 0.000 2.422 31 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 31 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 31 G C 1.404 176.333 174.900 0.049 0.000 1.146 31 G CA 0.778 45.914 45.100 0.059 0.000 0.769 31 G HN 0.343 nan 8.290 nan 0.000 0.547 32 E N 0.489 120.707 120.200 0.030 0.000 2.106 32 E HA 0.010 4.360 4.350 0.000 0.000 0.192 32 E C 2.929 179.544 176.600 0.025 0.000 0.984 32 E CA 0.635 57.047 56.400 0.020 0.000 0.806 32 E CB -0.140 29.564 29.700 0.007 0.000 0.750 32 E HN 0.407 nan 8.360 nan 0.000 0.458 33 A N 1.420 124.256 122.820 0.027 0.000 1.933 33 A HA -0.253 4.067 4.320 0.000 0.000 0.218 33 A C 2.059 179.666 177.584 0.037 0.000 1.175 33 A CA 1.362 53.416 52.037 0.027 0.000 0.628 33 A CB -0.417 18.598 19.000 0.025 0.000 0.814 33 A HN 0.176 nan 8.150 nan 0.000 0.444 34 Q N -0.583 119.244 119.800 0.045 0.000 2.084 34 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 34 Q C 2.431 178.473 176.000 0.070 0.000 0.978 34 Q CA 1.379 57.216 55.803 0.056 0.000 0.844 34 Q CB -0.407 28.368 28.738 0.061 0.000 0.898 34 Q HN 0.683 nan 8.270 nan 0.000 0.426 35 A N 1.417 124.279 122.820 0.070 0.000 1.902 35 A HA -0.195 4.125 4.320 0.000 0.000 0.217 35 A C 2.022 179.652 177.584 0.077 0.000 1.181 35 A CA 1.270 53.357 52.037 0.083 0.000 0.623 35 A CB -0.394 18.637 19.000 0.052 0.000 0.818 35 A HN 0.203 nan 8.150 nan 0.000 0.443 36 R N -0.771 119.759 120.500 0.050 0.000 2.096 36 R HA -0.073 4.268 4.340 0.000 0.000 0.235 36 R C 2.351 178.681 176.300 0.049 0.000 1.127 36 R CA 1.354 57.478 56.100 0.041 0.000 0.968 36 R CB -0.300 30.014 30.300 0.023 0.000 0.861 36 R HN 0.475 nan 8.270 nan 0.000 0.440 37 R N 0.585 121.116 120.500 0.052 0.000 2.152 37 R HA -0.062 4.279 4.340 0.000 0.000 0.232 37 R C 2.190 178.529 176.300 0.066 0.000 1.117 37 R CA 0.900 57.030 56.100 0.050 0.000 0.981 37 R CB -0.245 30.083 30.300 0.047 0.000 0.870 37 R HN 0.231 nan 8.270 nan 0.000 0.451 38 L N 0.619 121.898 121.223 0.094 0.000 2.275 38 L HA -0.134 4.206 4.340 0.000 0.000 0.215 38 L C 2.476 179.428 176.870 0.136 0.000 1.119 38 L CA 1.000 55.913 54.840 0.122 0.000 0.790 38 L CB -0.298 41.867 42.059 0.177 0.000 0.919 38 L HN 0.128 nan 8.230 nan 0.000 0.443 39 K N 0.609 121.079 120.400 0.118 0.000 2.152 39 K HA -0.143 4.177 4.320 0.000 0.000 0.206 39 K C 1.687 178.309 176.600 0.037 0.000 1.048 39 K CA 1.323 57.663 56.287 0.088 0.000 0.933 39 K CB -0.161 32.359 32.500 0.034 0.000 0.721 39 K HN 0.351 nan 8.250 nan 0.000 0.447 40 G N -1.275 107.543 108.800 0.031 0.000 3.181 40 G HA2 0.203 4.163 3.960 0.000 0.000 0.219 40 G HA3 0.203 4.163 3.960 0.000 0.000 0.219 40 G C 0.668 175.571 174.900 0.006 0.000 1.182 40 G CA 0.402 45.508 45.100 0.010 0.000 0.791 40 G HN 0.357 nan 8.290 nan 0.000 0.537 41 A N -0.430 122.392 122.820 0.005 0.000 1.895 41 A HA 0.459 4.779 4.320 0.000 0.000 0.198 41 A C 0.740 178.235 177.584 -0.148 0.000 1.709 41 A CA -0.212 51.807 52.037 -0.029 0.000 1.194 41 A CB 0.165 19.175 19.000 0.017 0.000 1.260 41 A HN 0.176 nan 8.150 nan 0.000 0.441 42 L N 3.022 124.171 121.223 -0.122 0.000 2.453 42 L HA 0.257 4.597 4.340 0.000 0.000 0.272 42 L C -1.949 174.796 176.870 -0.208 0.000 1.182 42 L CA -1.513 53.150 54.840 -0.295 0.000 0.858 42 L CB 0.271 42.309 42.059 -0.036 0.000 1.120 42 L HN 0.267 nan 8.230 nan 0.000 0.474 43 P HA 0.062 nan 4.420 nan 0.000 0.274 43 P C -0.439 176.870 177.300 0.016 0.000 1.231 43 P CA -0.562 62.399 63.100 -0.232 0.000 0.790 43 P CB 0.982 32.483 31.700 -0.331 0.000 0.951 44 S N 2.082 117.791 115.700 0.015 0.000 4.069 44 S HA 0.268 4.738 4.470 0.000 0.000 0.192 44 S C 0.530 175.195 174.600 0.107 0.000 1.441 44 S CA -0.605 57.625 58.200 0.050 0.000 0.994 44 S CB -1.266 61.892 63.200 -0.071 0.000 1.456 44 S HN 0.272 nan 8.310 nan 0.000 0.458 45 L N 0.339 121.673 121.223 0.185 0.000 2.400 45 L HA 0.574 4.914 4.340 0.000 0.000 0.264 45 L C -2.307 174.676 176.870 0.189 0.000 1.061 45 L CA -3.054 51.877 54.840 0.152 0.000 0.799 45 L CB -0.005 42.138 42.059 0.140 0.000 1.240 45 L HN 0.104 nan 8.230 nan 0.000 0.461 46 P HA 0.068 nan 4.420 nan 0.000 0.264 46 P C -1.118 176.227 177.300 0.075 0.000 1.183 46 P CA 0.133 63.280 63.100 0.078 0.000 0.763 46 P CB 0.608 32.366 31.700 0.097 0.000 0.807 47 A N 3.105 125.904 122.820 -0.036 0.000 2.340 47 A HA 0.799 5.119 4.320 0.000 0.000 0.331 47 A C -1.066 176.360 177.584 -0.263 0.000 1.140 47 A CA -0.360 51.690 52.037 0.022 0.000 0.801 47 A CB 0.569 19.727 19.000 0.263 0.000 1.234 47 A HN 0.390 nan 8.150 nan 0.000 0.469 48 F N 0.187 120.256 119.950 0.198 0.000 2.603 48 F HA 0.771 5.298 4.527 0.000 0.000 0.317 48 F C 0.484 176.413 175.800 0.215 0.000 1.066 48 F CA -0.281 57.852 58.000 0.221 0.000 0.941 48 F CB 2.620 41.758 39.000 0.230 0.000 1.291 48 F HN 0.592 nan 8.300 nan 0.000 0.472 49 S N 0.383 116.298 115.700 0.358 0.000 2.537 49 S HA 0.473 4.944 4.470 0.000 0.000 0.271 49 S C -0.925 173.756 174.600 0.135 0.000 1.148 49 S CA -0.653 57.690 58.200 0.238 0.000 0.868 49 S CB 1.505 64.816 63.200 0.185 0.000 1.115 49 S HN 0.839 nan 8.310 nan 0.000 0.461 50 S N 1.374 117.128 115.700 0.090 0.000 2.573 50 S HA 0.094 4.564 4.470 0.000 0.000 0.277 50 S C 1.003 175.625 174.600 0.038 0.000 1.346 50 S CA 0.593 58.838 58.200 0.075 0.000 1.034 50 S CB 0.233 63.576 63.200 0.239 0.000 0.879 50 S HN 0.790 nan 8.310 nan 0.000 0.528 51 D N 3.139 123.523 120.400 -0.026 0.000 2.349 51 D HA -0.001 4.639 4.640 0.000 0.000 0.224 51 D C 0.572 176.826 176.300 -0.077 0.000 1.029 51 D CA 0.081 54.042 54.000 -0.065 0.000 0.879 51 D CB -0.389 40.342 40.800 -0.114 0.000 0.906 51 D HN 0.463 nan 8.370 nan 0.000 0.528 52 L N 0.866 122.060 121.223 -0.048 0.000 2.426 52 L HA 0.013 4.353 4.340 0.000 0.000 0.271 52 L C 1.798 178.634 176.870 -0.058 0.000 1.169 52 L CA -0.759 54.049 54.840 -0.053 0.000 0.836 52 L CB 0.889 42.958 42.059 0.016 0.000 1.112 52 L HN -0.084 nan 8.230 nan 0.000 0.465 53 L N 3.840 125.013 121.223 -0.082 0.000 1.997 53 L HA -0.268 4.073 4.340 0.000 0.000 0.216 53 L C 2.852 179.656 176.870 -0.110 0.000 1.074 53 L CA 2.106 56.890 54.840 -0.092 0.000 0.763 53 L CB -0.594 41.409 42.059 -0.094 0.000 0.890 53 L HN 0.776 nan 8.230 nan 0.000 0.434 54 R N -0.520 119.887 120.500 -0.154 0.000 2.127 54 R HA -0.104 4.236 4.340 0.000 0.000 0.238 54 R C 1.999 178.192 176.300 -0.179 0.000 1.134 54 R CA 1.442 57.411 56.100 -0.218 0.000 0.975 54 R CB -1.032 29.001 30.300 -0.445 0.000 0.865 54 R HN 0.440 nan 8.270 nan 0.000 0.447 55 A N 1.738 124.462 122.820 -0.160 0.000 1.874 55 A HA -0.008 4.312 4.320 0.000 0.000 0.214 55 A C 2.251 179.786 177.584 -0.083 0.000 1.189 55 A CA 0.788 52.779 52.037 -0.077 0.000 0.615 55 A CB -0.311 18.639 19.000 -0.083 0.000 0.830 55 A HN 0.291 nan 8.150 nan 0.000 0.443 56 R N -0.938 119.507 120.500 -0.091 0.000 2.091 56 R HA -0.156 4.184 4.340 0.000 0.000 0.238 56 R C 2.425 178.633 176.300 -0.154 0.000 1.136 56 R CA 1.706 57.736 56.100 -0.116 0.000 0.959 56 R CB -0.273 29.977 30.300 -0.085 0.000 0.856 56 R HN 0.406 nan 8.270 nan 0.000 0.437 57 R N 0.527 120.955 120.500 -0.120 0.000 2.092 57 R HA -0.054 4.286 4.340 0.000 0.000 0.231 57 R C 1.907 178.134 176.300 -0.122 0.000 1.119 57 R CA 1.877 57.913 56.100 -0.106 0.000 0.970 57 R CB -0.661 29.592 30.300 -0.078 0.000 0.864 57 R HN 0.092 nan 8.270 nan 0.000 0.440 58 T N 0.163 114.645 114.554 -0.121 0.000 2.777 58 T HA -0.067 4.283 4.350 0.000 0.000 0.266 58 T C 1.752 176.246 174.700 -0.342 0.000 1.040 58 T CA 1.441 63.484 62.100 -0.095 0.000 1.141 58 T CB -0.451 68.456 68.868 0.065 0.000 0.868 58 T HN 0.417 nan 8.240 nan 0.000 0.444 59 A N 1.340 123.708 122.820 -0.755 0.000 1.902 59 A HA -0.152 4.169 4.320 0.000 0.000 0.217 59 A C 2.207 179.512 177.584 -0.466 0.000 1.181 59 A CA 1.991 53.203 52.037 -1.376 0.000 0.623 59 A CB -0.637 17.622 19.000 -1.235 0.000 0.818 59 A HN 0.628 nan 8.150 nan 0.000 0.443 60 E N -0.118 119.919 120.200 -0.271 0.000 2.051 60 E HA -0.160 4.190 4.350 0.000 0.000 0.192 60 E C 1.865 178.415 176.600 -0.082 0.000 0.991 60 E CA 1.197 57.519 56.400 -0.131 0.000 0.799 60 E CB -0.227 29.409 29.700 -0.107 0.000 0.748 60 E HN 0.611 nan 8.360 nan 0.000 0.449 61 L N 0.202 121.379 121.223 -0.076 0.000 2.275 61 L HA -0.056 4.284 4.340 0.000 0.000 0.215 61 L C 2.269 179.145 176.870 0.011 0.000 1.119 61 L CA 0.695 55.517 54.840 -0.030 0.000 0.790 61 L CB -0.184 41.864 42.059 -0.018 0.000 0.919 61 L HN 0.195 nan 8.230 nan 0.000 0.443 62 A N -0.474 122.375 122.820 0.048 0.000 2.251 62 A HA 0.340 4.660 4.320 0.000 0.000 0.209 62 A C 1.631 179.329 177.584 0.189 0.000 1.187 62 A CA 0.656 52.812 52.037 0.198 0.000 0.823 62 A CB -0.290 18.940 19.000 0.383 0.000 0.846 62 A HN 0.482 nan 8.150 nan 0.000 0.486 63 G N -1.993 106.822 108.800 0.025 0.000 2.132 63 G HA2 -0.216 3.744 3.960 0.000 0.000 0.228 63 G HA3 -0.216 3.744 3.960 0.000 0.000 0.228 63 G C -0.166 174.508 174.900 -0.377 0.000 1.000 63 G CA 0.156 45.149 45.100 -0.178 0.000 0.693 63 G HN 0.315 nan 8.290 nan 0.000 0.515 64 F N 0.365 120.256 119.950 -0.098 0.000 2.541 64 F HA 0.752 5.279 4.527 0.000 0.000 0.331 64 F C 0.715 176.445 175.800 -0.116 0.000 1.057 64 F CA -0.940 57.013 58.000 -0.077 0.000 0.975 64 F CB 2.379 41.372 39.000 -0.011 0.000 1.246 64 F HN -0.049 nan 8.300 nan 0.000 0.484 65 S N 2.496 118.260 115.700 0.106 0.000 2.259 65 S HA 0.320 4.790 4.470 0.000 0.000 0.181 65 S C -2.627 171.993 174.600 0.033 0.000 1.589 65 S CA -0.964 57.249 58.200 0.021 0.000 1.234 65 S CB 0.259 63.451 63.200 -0.013 0.000 1.119 65 S HN 0.305 nan 8.310 nan 0.000 0.458 66 P HA 0.335 nan 4.420 nan 0.000 0.277 66 P C -0.728 176.574 177.300 0.004 0.000 1.240 66 P CA -0.631 62.484 63.100 0.025 0.000 0.798 66 P CB 0.864 32.618 31.700 0.090 0.000 0.979 67 R N 1.332 121.813 120.500 -0.031 0.000 2.340 67 R HA 0.387 4.727 4.340 0.000 0.000 0.300 67 R C -0.007 176.460 176.300 0.277 0.000 1.069 67 R CA -0.578 55.577 56.100 0.092 0.000 0.984 67 R CB 0.296 30.674 30.300 0.129 0.000 1.003 67 R HN 0.464 nan 8.270 nan 0.000 0.459 68 L N 4.193 125.493 121.223 0.128 0.000 2.305 68 L HA 0.335 4.675 4.340 0.000 0.000 0.281 68 L C -0.776 176.081 176.870 -0.021 0.000 1.085 68 L CA -0.343 54.552 54.840 0.092 0.000 0.813 68 L CB 0.374 42.418 42.059 -0.024 0.000 1.157 68 L HN 0.514 nan 8.230 nan 0.000 0.436 69 Y N 3.133 123.437 120.300 0.007 0.000 2.331 69 Y HA 0.282 4.832 4.550 0.000 0.000 0.326 69 Y C -1.868 173.936 175.900 -0.160 0.000 1.020 69 Y CA -1.632 56.431 58.100 -0.062 0.000 1.136 69 Y CB 1.850 40.233 38.460 -0.128 0.000 1.157 69 Y HN 0.396 nan 8.280 nan 0.000 0.444 70 P HA -0.101 nan 4.420 nan 0.000 0.222 70 P C 0.682 177.924 177.300 -0.096 0.000 1.147 70 P CA 1.242 64.260 63.100 -0.137 0.000 0.790 70 P CB 0.450 32.040 31.700 -0.183 0.000 0.780 71 E N -0.743 119.424 120.200 -0.056 0.000 2.333 71 E HA -0.096 4.254 4.350 0.000 0.000 0.198 71 E C 1.390 177.866 176.600 -0.207 0.000 1.007 71 E CA 0.736 57.086 56.400 -0.084 0.000 0.845 71 E CB -0.743 28.937 29.700 -0.033 0.000 0.766 71 E HN 0.291 nan 8.360 nan 0.000 0.507 72 L N 0.494 121.546 121.223 -0.285 0.000 2.612 72 L HA 0.116 4.456 4.340 0.000 0.000 0.230 72 L C 0.616 177.535 176.870 0.081 0.000 1.140 72 L CA -0.143 54.566 54.840 -0.217 0.000 0.896 72 L CB 0.075 41.952 42.059 -0.303 0.000 1.065 72 L HN -0.034 nan 8.230 nan 0.000 0.447 73 R N 0.681 121.221 120.500 0.067 0.000 2.679 73 R HA 0.075 4.415 4.340 0.000 0.000 0.269 73 R C 0.370 176.769 176.300 0.166 0.000 1.076 73 R CA -0.366 55.766 56.100 0.052 0.000 1.160 73 R CB 0.611 30.819 30.300 -0.154 0.000 1.054 73 R HN -0.060 nan 8.270 nan 0.000 0.507 74 E N 1.634 121.693 120.200 -0.234 0.000 2.410 74 E HA 0.008 4.359 4.350 0.000 0.000 0.255 74 E C -0.286 176.261 176.600 -0.088 0.000 1.194 74 E CA -0.203 56.130 56.400 -0.112 0.000 0.955 74 E CB 0.474 30.018 29.700 -0.260 0.000 0.988 74 E HN 0.446 nan 8.360 nan 0.000 0.461 75 I N 2.303 122.423 120.570 -0.750 0.000 2.813 75 I HA -0.022 4.148 4.170 0.000 0.000 0.287 75 I C -0.148 175.467 176.117 -0.838 0.000 1.196 75 I CA -0.173 60.559 61.300 -0.947 0.000 1.421 75 I CB 0.372 37.508 38.000 -1.440 0.000 1.365 75 I HN 0.598 nan 8.210 nan 0.000 0.591 76 H N 7.430 125.888 119.070 -1.019 0.000 2.864 76 H HA 0.171 4.727 4.556 0.000 0.000 0.281 76 H C -0.197 174.680 175.328 -0.752 0.000 1.093 76 H CA -0.348 54.939 56.048 -1.268 0.000 1.453 76 H CB 0.378 28.997 29.762 -1.905 0.000 1.462 76 H HN 0.501 nan 8.280 nan 0.000 0.480 77 F N 3.519 123.319 119.950 -0.251 0.000 2.811 77 F HA 0.127 4.654 4.527 0.000 0.000 0.301 77 F C 2.084 177.640 175.800 -0.407 0.000 1.151 77 F CA 0.799 58.660 58.000 -0.232 0.000 1.412 77 F CB -0.402 38.567 39.000 -0.052 0.000 1.113 77 F HN 0.899 nan 8.300 nan 0.000 0.579 78 G N 1.156 109.568 108.800 -0.646 0.000 2.611 78 G HA2 -0.387 3.573 3.960 0.000 0.000 0.301 78 G HA3 -0.387 3.573 3.960 0.000 0.000 0.301 78 G C 1.409 176.203 174.900 -0.176 0.000 1.233 78 G CA 0.565 45.331 45.100 -0.556 0.000 0.993 78 G HN 0.545 nan 8.290 nan 0.000 0.553 79 A N -0.579 122.154 122.820 -0.145 0.000 2.125 79 A HA 0.331 4.651 4.320 0.000 0.000 0.219 79 A C 2.446 179.980 177.584 -0.083 0.000 1.156 79 A CA 1.937 53.927 52.037 -0.079 0.000 0.671 79 A CB -0.304 18.650 19.000 -0.077 0.000 0.794 79 A HN 0.835 nan 8.150 nan 0.000 0.459 80 L N -0.115 121.042 121.223 -0.111 0.000 2.599 80 L HA 0.033 4.373 4.340 0.000 0.000 0.230 80 L C 0.204 177.006 176.870 -0.112 0.000 1.141 80 L CA -0.191 54.561 54.840 -0.147 0.000 0.877 80 L CB -0.262 41.674 42.059 -0.204 0.000 1.009 80 L HN 0.270 nan 8.230 nan 0.000 0.447 81 E N 1.041 121.266 120.200 0.041 0.000 2.480 81 E HA 0.026 4.376 4.350 0.000 0.000 0.258 81 E C 1.162 177.738 176.600 -0.039 0.000 0.984 81 E CA 1.011 57.503 56.400 0.152 0.000 0.930 81 E CB 0.665 30.555 29.700 0.316 0.000 0.936 81 E HN 0.365 nan 8.360 nan 0.000 0.466 82 G N 2.324 110.921 108.800 -0.339 0.000 2.179 82 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 82 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 82 G C 0.510 174.984 174.900 -0.710 0.000 0.977 82 G CA 0.248 44.692 45.100 -1.094 0.000 0.641 82 G HN 0.807 nan 8.290 nan 0.000 0.533 83 A N 0.290 122.844 122.820 -0.444 0.000 2.425 83 A HA 0.650 4.970 4.320 0.000 0.000 0.249 83 A C 0.760 178.144 177.584 -0.334 0.000 1.084 83 A CA -0.102 51.735 52.037 -0.333 0.000 0.781 83 A CB 0.323 19.161 19.000 -0.270 0.000 1.019 83 A HN 0.880 nan 8.150 nan 0.000 0.490 84 L N 3.010 124.086 121.223 -0.245 0.000 2.462 84 L HA 0.036 4.376 4.340 0.000 0.000 0.272 84 L C 1.901 178.700 176.870 -0.118 0.000 1.166 84 L CA -0.281 54.454 54.840 -0.174 0.000 0.880 84 L CB 0.388 42.376 42.059 -0.119 0.000 1.142 84 L HN 0.979 nan 8.230 nan 0.000 0.473 85 H N 3.193 122.162 119.070 -0.168 0.000 2.387 85 H HA -0.199 4.358 4.556 0.000 0.000 0.299 85 H C 1.786 177.066 175.328 -0.079 0.000 1.099 85 H CA 2.235 58.203 56.048 -0.133 0.000 1.315 85 H CB 0.421 30.111 29.762 -0.121 0.000 1.380 85 H HN 0.798 nan 8.280 nan 0.000 0.513 86 E N 0.027 120.294 120.200 0.112 0.000 2.160 86 E HA -0.133 4.218 4.350 0.000 0.000 0.195 86 E C 1.478 178.088 176.600 0.016 0.000 0.991 86 E CA 1.799 58.244 56.400 0.076 0.000 0.810 86 E CB 0.056 29.776 29.700 0.032 0.000 0.742 86 E HN 0.564 nan 8.360 nan 0.000 0.466 87 T N -1.529 113.011 114.554 -0.023 0.000 3.122 87 T HA 0.246 4.596 4.350 0.000 0.000 0.250 87 T C 0.827 175.510 174.700 -0.029 0.000 1.067 87 T CA -0.401 61.682 62.100 -0.027 0.000 0.966 87 T CB -0.150 68.696 68.868 -0.036 0.000 1.002 87 T HN -0.027 nan 8.240 nan 0.000 0.542 88 L N 2.416 123.603 121.223 -0.060 0.000 2.483 88 L HA 0.183 4.523 4.340 0.000 0.000 0.276 88 L C 0.912 177.817 176.870 0.057 0.000 1.213 88 L CA -0.340 54.491 54.840 -0.015 0.000 0.843 88 L CB 0.266 42.251 42.059 -0.124 0.000 1.107 88 L HN 0.327 nan 8.230 nan 0.000 0.487 89 D N 3.704 124.202 120.400 0.163 0.000 2.472 89 D HA -0.015 4.625 4.640 0.000 0.000 0.237 89 D C -1.702 174.602 176.300 0.006 0.000 1.141 89 D CA -1.209 52.818 54.000 0.045 0.000 0.875 89 D CB 1.598 42.364 40.800 -0.057 0.000 1.192 89 D HN 0.237 nan 8.370 nan 0.000 0.450 90 P HA -0.196 nan 4.420 nan 0.000 0.217 90 P C 1.237 178.520 177.300 -0.028 0.000 1.148 90 P CA 1.796 64.885 63.100 -0.017 0.000 0.834 90 P CB 0.003 31.691 31.700 -0.021 0.000 0.783 91 R N -1.944 118.494 120.500 -0.104 0.000 2.096 91 R HA -0.175 4.165 4.340 0.000 0.000 0.235 91 R C 1.788 178.067 176.300 -0.036 0.000 1.127 91 R CA 1.562 57.587 56.100 -0.126 0.000 0.968 91 R CB -1.623 28.519 30.300 -0.263 0.000 0.861 91 R HN 0.166 nan 8.270 nan 0.000 0.440 92 Y N 1.618 121.953 120.300 0.058 0.000 2.184 92 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 92 Y C 2.284 178.171 175.900 -0.022 0.000 1.129 92 Y CA 0.871 59.036 58.100 0.108 0.000 1.144 92 Y CB -0.287 38.240 38.460 0.111 0.000 0.995 92 Y HN 0.004 nan 8.280 nan 0.000 0.513 93 K N -0.104 120.346 120.400 0.083 0.000 2.032 93 K HA -0.253 4.067 4.320 0.000 0.000 0.209 93 K C 2.054 178.687 176.600 0.055 0.000 1.048 93 K CA 1.787 58.074 56.287 -0.001 0.000 0.927 93 K CB -0.174 32.332 32.500 0.010 0.000 0.712 93 K HN 0.135 nan 8.250 nan 0.000 0.441 94 E N 1.093 121.330 120.200 0.061 0.000 2.058 94 E HA -0.177 4.173 4.350 0.000 0.000 0.194 94 E C 1.790 178.441 176.600 0.084 0.000 0.997 94 E CA 1.718 58.156 56.400 0.065 0.000 0.801 94 E CB -0.248 29.480 29.700 0.046 0.000 0.746 94 E HN 0.283 nan 8.360 nan 0.000 0.450 95 A N 0.454 123.337 122.820 0.105 0.000 1.902 95 A HA -0.138 4.182 4.320 0.000 0.000 0.217 95 A C 2.360 179.983 177.584 0.064 0.000 1.181 95 A CA 1.552 53.665 52.037 0.126 0.000 0.623 95 A CB -0.766 18.387 19.000 0.255 0.000 0.818 95 A HN 0.355 nan 8.150 nan 0.000 0.443 96 L N -1.169 120.041 121.223 -0.022 0.000 2.201 96 L HA -0.119 4.221 4.340 0.000 0.000 0.212 96 L C 2.510 179.463 176.870 0.137 0.000 1.105 96 L CA 0.836 55.649 54.840 -0.046 0.000 0.775 96 L CB -0.421 41.556 42.059 -0.136 0.000 0.913 96 L HN 0.469 nan 8.230 nan 0.000 0.440 97 L N 0.708 122.005 121.223 0.125 0.000 2.068 97 L HA -0.139 4.201 4.340 0.000 0.000 0.204 97 L C 2.769 179.729 176.870 0.149 0.000 1.076 97 L CA 1.528 56.445 54.840 0.129 0.000 0.753 97 L CB -0.413 41.705 42.059 0.098 0.000 0.910 97 L HN 0.215 nan 8.230 nan 0.000 0.439 98 R N -1.815 118.775 120.500 0.150 0.000 2.275 98 R HA -0.082 4.258 4.340 0.000 0.000 0.199 98 R C 0.383 176.848 176.300 0.274 0.000 0.989 98 R CA 0.467 56.664 56.100 0.163 0.000 1.016 98 R CB -0.581 29.791 30.300 0.121 0.000 0.918 98 R HN 0.134 nan 8.270 nan 0.000 0.473 99 F N 1.521 121.511 119.950 0.067 0.000 3.040 99 F HA -0.277 4.250 4.527 0.000 0.000 0.298 99 F C -0.713 175.157 175.800 0.116 0.000 0.948 99 F CA 1.491 59.544 58.000 0.088 0.000 1.022 99 F CB -1.114 37.945 39.000 0.099 0.000 1.023 99 F HN 0.540 nan 8.300 nan 0.000 0.742 100 Q N 0.052 119.904 119.800 0.086 0.000 2.479 100 Q HA 0.506 4.846 4.340 0.000 0.000 0.276 100 Q C 0.366 176.428 176.000 0.104 0.000 0.989 100 Q CA -0.239 55.608 55.803 0.072 0.000 0.864 100 Q CB 2.109 30.909 28.738 0.103 0.000 1.444 100 Q HN 1.142 nan 8.270 nan 0.000 0.388 101 G N 2.329 111.191 108.800 0.104 0.000 2.289 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 101 G C -1.131 173.900 174.900 0.219 0.000 1.089 101 G CA 0.474 45.649 45.100 0.126 0.000 0.939 101 G HN 0.422 nan 8.290 nan 0.000 0.499 102 F N 1.654 121.623 119.950 0.032 0.000 2.445 102 F HA 0.678 5.205 4.527 0.000 0.000 0.348 102 F C -0.333 175.511 175.800 0.074 0.000 1.125 102 F CA -1.759 56.285 58.000 0.073 0.000 0.983 102 F CB 1.567 40.576 39.000 0.015 0.000 1.198 102 F HN 0.213 nan 8.300 nan 0.000 0.436 103 H N 7.469 126.252 119.070 -0.479 0.000 2.651 103 H HA 0.357 4.913 4.556 0.000 0.000 0.252 103 H C -2.787 172.243 175.328 -0.497 0.000 1.365 103 H CA -2.275 53.497 56.048 -0.460 0.000 1.539 103 H CB 0.953 30.595 29.762 -0.201 0.000 1.621 103 H HN 0.391 nan 8.280 nan 0.000 0.526 104 P HA 0.156 nan 4.420 nan 0.000 0.268 104 P C -2.799 174.366 177.300 -0.225 0.000 1.205 104 P CA -1.339 61.495 63.100 -0.442 0.000 0.771 104 P CB 0.527 31.891 31.700 -0.561 0.000 0.858 105 P HA 0.067 nan 4.420 nan 0.000 0.267 105 P C 1.096 178.291 177.300 -0.175 0.000 1.205 105 P CA 1.198 64.203 63.100 -0.158 0.000 0.765 105 P CB -0.067 31.573 31.700 -0.101 0.000 0.828 106 G N 1.959 110.664 108.800 -0.158 0.000 2.184 106 G HA2 -0.172 3.788 3.960 0.000 0.000 0.264 106 G HA3 -0.172 3.788 3.960 0.000 0.000 0.264 106 G C 0.588 175.293 174.900 -0.325 0.000 0.975 106 G CA 0.060 45.062 45.100 -0.163 0.000 0.642 106 G HN 0.878 nan 8.290 nan 0.000 0.536 107 G N -1.025 107.553 108.800 -0.370 0.000 2.971 107 G HA2 0.669 4.629 3.960 0.000 0.000 0.235 107 G HA3 0.669 4.629 3.960 0.000 0.000 0.235 107 G C -0.456 174.233 174.900 -0.353 0.000 1.351 107 G CA -0.339 44.382 45.100 -0.632 0.000 1.039 107 G HN 0.370 nan 8.290 nan 0.000 0.563 108 E N -0.320 119.614 120.200 -0.443 0.000 2.222 108 E HA 0.443 4.793 4.350 0.000 0.000 0.272 108 E C -0.150 176.116 176.600 -0.555 0.000 0.982 108 E CA -0.475 55.694 56.400 -0.386 0.000 0.842 108 E CB 1.671 31.202 29.700 -0.282 0.000 1.144 108 E HN 0.498 nan 8.360 nan 0.000 0.397 109 S N 1.370 116.641 115.700 -0.716 0.000 2.584 109 S HA 0.088 4.558 4.470 0.000 0.000 0.273 109 S C 0.840 175.311 174.600 -0.214 0.000 1.311 109 S CA -0.678 57.112 58.200 -0.684 0.000 1.034 109 S CB 1.098 63.893 63.200 -0.676 0.000 0.939 109 S HN 0.540 nan 8.310 nan 0.000 0.513 110 L N 2.538 123.719 121.223 -0.070 0.000 2.187 110 L HA -0.054 4.286 4.340 0.000 0.000 0.213 110 L C 2.564 179.476 176.870 0.070 0.000 1.100 110 L CA 2.050 56.908 54.840 0.030 0.000 0.765 110 L CB -0.987 41.042 42.059 -0.049 0.000 0.904 110 L HN 0.958 nan 8.230 nan 0.000 0.437 111 S N -1.094 114.614 115.700 0.012 0.000 2.355 111 S HA -0.110 4.360 4.470 0.000 0.000 0.222 111 S C 2.142 176.772 174.600 0.050 0.000 1.031 111 S CA 1.034 59.256 58.200 0.037 0.000 0.993 111 S CB -0.328 62.882 63.200 0.017 0.000 0.859 111 S HN 0.608 nan 8.310 nan 0.000 0.453 112 A N 0.566 123.392 122.820 0.011 0.000 1.969 112 A HA 0.045 4.365 4.320 0.000 0.000 0.218 112 A C 1.923 179.561 177.584 0.091 0.000 1.169 112 A CA 1.418 53.472 52.037 0.029 0.000 0.635 112 A CB -0.941 18.044 19.000 -0.025 0.000 0.810 112 A HN 0.681 nan 8.150 nan 0.000 0.445 113 F N 0.915 120.835 119.950 -0.049 0.000 2.075 113 F HA -0.193 4.335 4.527 0.000 0.000 0.297 113 F C 2.377 178.191 175.800 0.023 0.000 1.113 113 F CA 2.215 60.200 58.000 -0.026 0.000 1.218 113 F CB -0.672 38.285 39.000 -0.072 0.000 0.984 113 F HN 0.314 nan 8.300 nan 0.000 0.472 114 Q N -0.194 119.516 119.800 -0.151 0.000 2.170 114 Q HA -0.219 4.121 4.340 0.000 0.000 0.203 114 Q C 2.226 178.271 176.000 0.076 0.000 0.976 114 Q CA 1.487 57.220 55.803 -0.117 0.000 0.858 114 Q CB -0.451 28.434 28.738 0.245 0.000 0.907 114 Q HN 0.501 nan 8.270 nan 0.000 0.433 115 E N 1.406 121.656 120.200 0.084 0.000 2.110 115 E HA -0.210 4.140 4.350 0.000 0.000 0.193 115 E C 1.929 178.569 176.600 0.065 0.000 0.988 115 E CA 1.002 57.469 56.400 0.112 0.000 0.804 115 E CB 0.049 29.798 29.700 0.081 0.000 0.745 115 E HN 0.245 nan 8.360 nan 0.000 0.458 116 R N 0.060 120.558 120.500 -0.003 0.000 2.066 116 R HA -0.078 4.263 4.340 0.000 0.000 0.232 116 R C 2.385 178.638 176.300 -0.080 0.000 1.131 116 R CA 1.469 57.566 56.100 -0.005 0.000 0.955 116 R CB -0.230 30.090 30.300 0.033 0.000 0.851 116 R HN 0.008 nan 8.270 nan 0.000 0.432 117 V N 0.602 120.340 119.914 -0.293 0.000 2.307 117 V HA -0.194 3.926 4.120 0.000 0.000 0.245 117 V C 2.014 177.873 176.094 -0.392 0.000 1.045 117 V CA 1.754 63.782 62.300 -0.454 0.000 1.024 117 V CB -0.575 30.723 31.823 -0.875 0.000 0.651 117 V HN 0.245 nan 8.190 nan 0.000 0.449 118 F N 0.159 120.047 119.950 -0.103 0.000 2.325 118 F HA -0.010 4.517 4.527 0.000 0.000 0.299 118 F C 2.487 178.272 175.800 -0.024 0.000 1.090 118 F CA 1.366 59.330 58.000 -0.060 0.000 1.392 118 F CB -0.511 38.498 39.000 0.016 0.000 1.053 118 F HN -0.009 nan 8.300 nan 0.000 0.521 119 R N -0.231 120.348 120.500 0.132 0.000 2.075 119 R HA -0.201 4.139 4.340 0.000 0.000 0.232 119 R C 2.294 178.611 176.300 0.028 0.000 1.126 119 R CA 1.488 57.641 56.100 0.088 0.000 0.963 119 R CB -0.657 29.696 30.300 0.088 0.000 0.858 119 R HN 0.282 nan 8.270 nan 0.000 0.435 120 F N 1.304 121.180 119.950 -0.124 0.000 2.102 120 F HA -0.140 4.388 4.527 0.001 0.000 0.298 120 F C 1.766 177.396 175.800 -0.284 0.000 1.105 120 F CA 1.493 59.364 58.000 -0.216 0.000 1.239 120 F CB -0.298 38.547 39.000 -0.258 0.000 0.991 120 F HN -0.028 nan 8.300 nan 0.000 0.474 121 L N 0.057 121.105 121.223 -0.292 0.000 2.042 121 L HA -0.202 4.138 4.340 0.000 0.000 0.210 121 L C 2.376 179.054 176.870 -0.319 0.000 1.076 121 L CA 1.332 55.894 54.840 -0.463 0.000 0.749 121 L CB -0.844 40.868 42.059 -0.580 0.000 0.893 121 L HN 0.097 nan 8.230 nan 0.000 0.432 122 E N 0.232 120.378 120.200 -0.090 0.000 2.338 122 E HA -0.101 4.249 4.350 0.000 0.000 0.197 122 E C 2.112 178.656 176.600 -0.094 0.000 1.007 122 E CA 1.041 57.456 56.400 0.026 0.000 0.849 122 E CB -0.358 29.404 29.700 0.103 0.000 0.774 122 E HN 0.495 nan 8.360 nan 0.000 0.506 123 G N 0.513 109.171 108.800 -0.237 0.000 2.623 123 G HA2 0.012 3.972 3.960 0.000 0.000 0.214 123 G HA3 0.012 3.972 3.960 0.000 0.000 0.214 123 G C 0.766 175.454 174.900 -0.354 0.000 1.138 123 G CA -0.293 44.649 45.100 -0.264 0.000 0.794 123 G HN 0.126 nan 8.290 nan 0.000 0.535 124 L N 0.363 121.292 121.223 -0.490 0.000 2.490 124 L HA 0.158 4.498 4.340 0.000 0.000 0.274 124 L C 1.102 177.853 176.870 -0.198 0.000 1.201 124 L CA 0.262 54.826 54.840 -0.459 0.000 0.869 124 L CB 0.929 42.679 42.059 -0.515 0.000 1.123 124 L HN 0.080 nan 8.230 nan 0.000 0.484 125 K N 2.283 122.611 120.400 -0.122 0.000 2.413 125 K HA 0.484 4.804 4.320 0.000 0.000 0.204 125 K C -0.274 176.332 176.600 0.010 0.000 1.041 125 K CA -0.101 56.165 56.287 -0.035 0.000 1.082 125 K CB 1.036 33.529 32.500 -0.012 0.000 0.871 125 K HN 0.685 nan 8.250 nan 0.000 0.535 126 A N 1.306 124.138 122.820 0.020 0.000 2.586 126 A HA 0.480 4.801 4.320 0.000 0.000 0.291 126 A C -3.014 174.619 177.584 0.080 0.000 1.062 126 A CA -1.295 50.779 52.037 0.061 0.000 0.666 126 A CB 0.700 19.751 19.000 0.085 0.000 1.281 126 A HN -0.165 nan 8.150 nan 0.000 0.421 127 P HA 0.440 nan 4.420 nan 0.000 0.267 127 P C -0.228 177.175 177.300 0.171 0.000 1.201 127 P CA 0.806 63.984 63.100 0.131 0.000 0.775 127 P CB 0.777 32.562 31.700 0.141 0.000 0.854 128 A N 1.241 124.178 122.820 0.195 0.000 2.601 128 A HA 0.577 4.897 4.320 0.000 0.000 0.291 128 A C -1.550 176.160 177.584 0.209 0.000 1.075 128 A CA -0.489 51.695 52.037 0.246 0.000 0.671 128 A CB 0.943 20.162 19.000 0.364 0.000 1.277 128 A HN 0.254 nan 8.150 nan 0.000 0.417 129 V N 1.222 121.215 119.914 0.130 0.000 2.417 129 V HA 0.499 4.619 4.120 0.000 0.000 0.291 129 V C -0.644 175.382 176.094 -0.115 0.000 1.024 129 V CA -0.230 62.014 62.300 -0.093 0.000 0.861 129 V CB 1.110 32.667 31.823 -0.443 0.000 0.985 129 V HN 0.628 nan 8.190 nan 0.000 0.436 130 L N 5.395 126.506 121.223 -0.187 0.000 2.294 130 L HA 0.548 4.888 4.340 0.000 0.000 0.283 130 L C -0.932 175.750 176.870 -0.313 0.000 1.015 130 L CA -0.275 54.503 54.840 -0.103 0.000 0.831 130 L CB 1.135 43.184 42.059 -0.016 0.000 1.217 130 L HN 0.441 nan 8.230 nan 0.000 0.420 131 F N 2.115 122.046 119.950 -0.031 0.000 2.413 131 F HA 0.442 4.969 4.527 0.000 0.000 0.359 131 F C 0.842 176.597 175.800 -0.074 0.000 1.122 131 F CA 0.213 58.173 58.000 -0.065 0.000 1.160 131 F CB 1.376 40.330 39.000 -0.076 0.000 1.146 131 F HN 0.474 nan 8.300 nan 0.000 0.514 132 T N 2.067 116.618 114.554 -0.004 0.000 2.565 132 T HA 0.436 4.786 4.350 0.000 0.000 0.253 132 T C -1.004 173.574 174.700 -0.204 0.000 0.868 132 T CA -0.482 61.582 62.100 -0.059 0.000 1.213 132 T CB 0.730 69.611 68.868 0.022 0.000 1.518 132 T HN 0.497 nan 8.240 nan 0.000 0.474 133 H N -1.134 118.028 119.070 0.154 0.000 2.771 133 H HA 0.393 4.950 4.556 0.000 0.000 0.367 133 H C 1.307 176.685 175.328 0.082 0.000 1.172 133 H CA -0.230 55.913 56.048 0.158 0.000 1.186 133 H CB 1.533 31.454 29.762 0.265 0.000 1.790 133 H HN 0.832 nan 8.280 nan 0.000 0.556 134 G N 0.533 109.427 108.800 0.156 0.000 2.513 134 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 134 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 134 G C 1.603 176.609 174.900 0.177 0.000 1.160 134 G CA 1.022 46.188 45.100 0.110 0.000 0.767 134 G HN 0.679 nan 8.290 nan 0.000 0.571 135 G N -0.045 108.912 108.800 0.261 0.000 2.422 135 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 135 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 135 G C 1.748 176.951 174.900 0.506 0.000 1.140 135 G CA 1.145 46.456 45.100 0.352 0.000 0.775 135 G HN 0.362 nan 8.290 nan 0.000 0.545 136 V N 0.488 120.667 119.914 0.441 0.000 2.323 136 V HA -0.136 3.984 4.120 0.000 0.000 0.244 136 V C 2.995 179.127 176.094 0.062 0.000 1.041 136 V CA 1.333 63.778 62.300 0.240 0.000 1.025 136 V CB -0.280 31.640 31.823 0.162 0.000 0.656 136 V HN 0.240 nan 8.190 nan 0.000 0.451 137 V N 0.133 120.085 119.914 0.064 0.000 2.343 137 V HA -0.280 3.840 4.120 0.000 0.000 0.247 137 V C 2.561 178.655 176.094 -0.001 0.000 1.051 137 V CA 2.426 64.726 62.300 -0.001 0.000 1.036 137 V CB -0.812 31.007 31.823 -0.007 0.000 0.654 137 V HN 0.490 nan 8.190 nan 0.000 0.451 138 R N 0.190 120.705 120.500 0.025 0.000 2.081 138 R HA -0.175 4.165 4.340 0.000 0.000 0.235 138 R C 2.331 178.561 176.300 -0.117 0.000 1.131 138 R CA 1.697 57.755 56.100 -0.072 0.000 0.960 138 R CB -0.467 29.776 30.300 -0.096 0.000 0.856 138 R HN 0.488 nan 8.270 nan 0.000 0.436 139 A N 0.173 123.026 122.820 0.055 0.000 1.908 139 A HA -0.122 4.199 4.320 0.000 0.000 0.218 139 A C 2.258 179.973 177.584 0.217 0.000 1.181 139 A CA 1.708 53.858 52.037 0.189 0.000 0.627 139 A CB -0.555 18.574 19.000 0.215 0.000 0.818 139 A HN 0.241 nan 8.150 nan 0.000 0.445 140 V N -0.023 119.932 119.914 0.068 0.000 2.358 140 V HA -0.229 3.891 4.120 0.000 0.000 0.246 140 V C 2.559 178.776 176.094 0.205 0.000 1.047 140 V CA 1.841 64.226 62.300 0.142 0.000 1.035 140 V CB -0.734 31.044 31.823 -0.076 0.000 0.658 140 V HN 0.559 nan 8.190 nan 0.000 0.452 141 L N -0.538 120.732 121.223 0.078 0.000 2.046 141 L HA -0.176 4.164 4.340 0.000 0.000 0.208 141 L C 2.790 179.689 176.870 0.048 0.000 1.077 141 L CA 1.680 56.549 54.840 0.048 0.000 0.747 141 L CB -0.550 41.501 42.059 -0.014 0.000 0.896 141 L HN 0.236 nan 8.230 nan 0.000 0.432 142 R N -0.234 120.275 120.500 0.015 0.000 2.115 142 R HA -0.103 4.237 4.340 0.000 0.000 0.230 142 R C 2.357 178.705 176.300 0.081 0.000 1.111 142 R CA 1.133 57.233 56.100 0.000 0.000 0.976 142 R CB -0.411 29.827 30.300 -0.104 0.000 0.870 142 R HN 0.340 nan 8.270 nan 0.000 0.445 143 A N 0.924 123.856 122.820 0.188 0.000 2.015 143 A HA -0.063 4.257 4.320 0.000 0.000 0.219 143 A C 1.826 179.469 177.584 0.099 0.000 1.163 143 A CA 0.990 53.139 52.037 0.186 0.000 0.646 143 A CB -0.201 19.047 19.000 0.413 0.000 0.806 143 A HN 0.193 nan 8.150 nan 0.000 0.448 144 L N -1.115 120.178 121.223 0.116 0.000 2.653 144 L HA 0.256 4.596 4.340 0.000 0.000 0.231 144 L C 1.438 178.311 176.870 0.005 0.000 1.153 144 L CA 0.394 55.257 54.840 0.037 0.000 0.933 144 L CB -0.163 41.939 42.059 0.071 0.000 1.175 144 L HN 0.531 nan 8.230 nan 0.000 0.473 145 G N 0.042 108.848 108.800 0.010 0.000 2.147 145 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 145 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 145 G C 0.056 174.951 174.900 -0.008 0.000 1.005 145 G CA -0.035 45.062 45.100 -0.004 0.000 0.713 145 G HN 0.382 nan 8.290 nan 0.000 0.515 146 E N 0.003 120.199 120.200 -0.006 0.000 2.281 146 E HA 0.344 4.694 4.350 0.000 0.000 0.262 146 E C -0.764 175.818 176.600 -0.030 0.000 0.933 146 E CA -0.914 55.476 56.400 -0.017 0.000 0.809 146 E CB 1.257 30.948 29.700 -0.015 0.000 1.242 146 E HN 0.194 nan 8.360 nan 0.000 0.418 147 D N 0.368 120.748 120.400 -0.033 0.000 2.417 147 D HA 0.062 4.702 4.640 0.000 0.000 0.250 147 D C 0.476 176.742 176.300 -0.056 0.000 1.166 147 D CA 0.132 54.105 54.000 -0.046 0.000 0.881 147 D CB 0.946 41.726 40.800 -0.033 0.000 1.164 147 D HN 0.592 nan 8.370 nan 0.000 0.467 148 G N 3.856 112.603 108.800 -0.089 0.000 3.189 148 G HA2 0.124 4.085 3.960 0.000 0.000 0.225 148 G HA3 0.124 4.085 3.960 0.000 0.000 0.225 148 G C 0.813 175.674 174.900 -0.065 0.000 1.159 148 G CA -0.272 44.775 45.100 -0.090 0.000 0.763 148 G HN 0.468 nan 8.290 nan 0.000 0.549 149 L N 1.912 123.105 121.223 -0.051 0.000 2.315 149 L HA 0.472 4.812 4.340 0.000 0.000 0.283 149 L C -0.030 176.825 176.870 -0.025 0.000 1.089 149 L CA -0.678 54.142 54.840 -0.033 0.000 0.833 149 L CB 1.217 43.258 42.059 -0.030 0.000 1.170 149 L HN -0.015 nan 8.230 nan 0.000 0.442 150 V N 1.995 121.897 119.914 -0.020 0.000 2.876 150 V HA 0.681 4.801 4.120 0.000 0.000 0.312 150 V C -2.627 173.457 176.094 -0.017 0.000 1.085 150 V CA -2.381 59.909 62.300 -0.018 0.000 0.945 150 V CB 1.750 33.560 31.823 -0.021 0.000 1.017 150 V HN 0.454 nan 8.190 nan 0.000 0.428 151 P HA 0.411 nan 4.420 nan 0.000 0.272 151 P C -2.798 174.491 177.300 -0.018 0.000 1.223 151 P CA -1.297 61.798 63.100 -0.008 0.000 0.784 151 P CB -0.229 31.473 31.700 0.003 0.000 0.923 152 P HA 0.092 nan 4.420 nan 0.000 0.268 152 P C 0.858 178.157 177.300 -0.001 0.000 1.205 152 P CA 1.030 64.105 63.100 -0.042 0.000 0.771 152 P CB 0.171 31.869 31.700 -0.004 0.000 0.858 153 G N 1.156 109.958 108.800 0.005 0.000 2.162 153 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 153 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 153 G C 0.311 175.241 174.900 0.049 0.000 0.976 153 G CA 0.416 45.546 45.100 0.050 0.000 0.655 153 G HN 0.800 nan 8.290 nan 0.000 0.533 154 S N -0.909 114.808 115.700 0.027 0.000 2.739 154 S HA 0.986 5.456 4.470 0.000 0.000 0.306 154 S C -0.005 174.617 174.600 0.037 0.000 1.115 154 S CA 0.405 58.628 58.200 0.038 0.000 0.985 154 S CB 2.677 65.891 63.200 0.024 0.000 1.133 154 S HN 1.995 nan 8.310 nan 0.000 0.541 155 A N -0.093 122.766 122.820 0.064 0.000 2.566 155 A HA 0.835 5.156 4.320 0.000 0.000 0.292 155 A C -0.802 176.803 177.584 0.034 0.000 1.112 155 A CA -0.472 51.610 52.037 0.074 0.000 0.707 155 A CB 1.425 20.543 19.000 0.195 0.000 1.302 155 A HN 2.033 nan 8.150 nan 0.000 0.409 156 V N -2.041 117.845 119.914 -0.047 0.000 2.686 156 V HA 0.902 5.022 4.120 0.000 0.000 0.306 156 V C -0.131 175.728 176.094 -0.393 0.000 1.065 156 V CA -0.301 61.894 62.300 -0.175 0.000 0.894 156 V CB 0.958 32.710 31.823 -0.120 0.000 1.004 156 V HN 2.041 nan 8.190 nan 0.000 0.424 157 A N 4.320 126.713 122.820 -0.712 0.000 2.305 157 A HA 0.969 5.289 4.320 0.000 0.000 0.322 157 A C -0.099 177.176 177.584 -0.514 0.000 1.187 157 A CA -0.160 51.229 52.037 -1.080 0.000 0.825 157 A CB 1.428 19.282 19.000 -1.910 0.000 1.164 157 A HN 2.322 nan 8.150 nan 0.000 0.498 158 V N -0.394 119.314 119.914 -0.344 0.000 2.962 158 V HA 0.696 4.816 4.120 0.000 0.000 0.313 158 V C -0.975 175.096 176.094 -0.039 0.000 1.099 158 V CA -0.850 61.378 62.300 -0.120 0.000 0.971 158 V CB 2.117 33.960 31.823 0.032 0.000 1.028 158 V HN 0.748 nan 8.190 nan 0.000 0.430 159 D N 3.846 124.247 120.400 0.001 0.000 2.499 159 D HA 0.158 4.798 4.640 0.000 0.000 0.225 159 D C -0.343 176.000 176.300 0.071 0.000 1.124 159 D CA -0.440 53.576 54.000 0.026 0.000 0.938 159 D CB 0.373 41.165 40.800 -0.014 0.000 1.014 159 D HN 0.763 nan 8.370 nan 0.000 0.517 160 W N 5.663 126.933 121.300 -0.050 0.000 2.253 160 W HA 0.210 4.871 4.660 0.000 0.000 0.322 160 W C -2.065 174.437 176.519 -0.027 0.000 1.342 160 W CA -1.590 55.736 57.345 -0.032 0.000 1.218 160 W CB 1.403 30.846 29.460 -0.028 0.000 1.205 160 W HN 0.357 nan 8.180 nan 0.000 0.551 161 P HA 0.224 nan 4.420 nan 0.000 0.263 161 P C 0.343 177.250 177.300 -0.656 0.000 1.821 161 P CA 0.005 62.249 63.100 -1.427 0.000 1.186 161 P CB 0.355 31.008 31.700 -1.746 0.000 1.623 162 R N 0.983 121.282 120.500 -0.335 0.000 2.055 162 R HA 0.181 4.521 4.340 0.000 0.000 0.221 162 R C 1.125 177.344 176.300 -0.135 0.000 1.154 162 R CA 0.784 56.761 56.100 -0.204 0.000 0.975 162 R CB 0.036 30.256 30.300 -0.134 0.000 0.869 162 R HN 0.284 nan 8.270 nan 0.000 0.437 163 R N -0.984 119.466 120.500 -0.082 0.000 2.741 163 R HA 0.352 4.692 4.340 0.000 0.000 0.274 163 R C -1.335 174.949 176.300 -0.028 0.000 1.029 163 R CA -0.867 55.203 56.100 -0.049 0.000 0.880 163 R CB 1.015 31.284 30.300 -0.052 0.000 1.264 163 R HN -0.188 nan 8.270 nan 0.000 0.465 164 V N 2.167 122.061 119.914 -0.034 0.000 2.583 164 V HA 0.160 4.280 4.120 0.000 0.000 0.287 164 V C 1.186 177.232 176.094 -0.080 0.000 1.051 164 V CA -0.293 61.973 62.300 -0.056 0.000 1.010 164 V CB 1.229 33.021 31.823 -0.052 0.000 0.988 164 V HN 0.624 nan 8.190 nan 0.000 0.478 165 L N 4.648 125.794 121.223 -0.129 0.000 2.200 165 L HA 0.350 4.690 4.340 0.000 0.000 0.200 165 L C 0.371 177.167 176.870 -0.123 0.000 1.072 165 L CA 0.870 55.634 54.840 -0.127 0.000 0.787 165 L CB 0.542 42.498 42.059 -0.172 0.000 0.957 165 L HN 0.499 nan 8.230 nan 0.000 0.459 166 V N -0.600 119.206 119.914 -0.181 0.000 3.174 166 V HA 0.345 4.465 4.120 0.000 0.000 0.280 166 V C -1.581 174.425 176.094 -0.147 0.000 1.554 166 V CA -0.773 61.452 62.300 -0.125 0.000 1.016 166 V CB 2.407 34.186 31.823 -0.074 0.000 1.197 166 V HN 0.117 nan 8.190 nan 0.000 0.453 167 R N 3.409 123.869 120.500 -0.067 0.000 2.589 167 R HA 0.732 5.072 4.340 0.000 0.000 0.293 167 R C -1.507 174.803 176.300 0.017 0.000 0.963 167 R CA -0.817 55.258 56.100 -0.042 0.000 0.905 167 R CB 2.101 32.383 30.300 -0.030 0.000 1.144 167 R HN 0.490 nan 8.270 nan 0.000 0.459 168 L N 2.030 123.286 121.223 0.054 0.000 2.377 168 L HA 0.573 4.913 4.340 0.000 0.000 0.270 168 L C -1.324 175.590 176.870 0.074 0.000 0.991 168 L CA -0.183 54.717 54.840 0.100 0.000 0.851 168 L CB 1.606 43.786 42.059 0.202 0.000 1.218 168 L HN 0.787 nan 8.230 nan 0.000 0.420 169 A N 6.093 128.945 122.820 0.053 0.000 2.343 169 A HA 0.801 5.121 4.320 0.000 0.000 0.308 169 A C -1.011 176.598 177.584 0.041 0.000 1.092 169 A CA -0.548 51.514 52.037 0.041 0.000 0.751 169 A CB 0.806 19.821 19.000 0.025 0.000 1.203 169 A HN 0.702 nan 8.150 nan 0.000 0.452 170 L N 0.000 121.248 121.223 0.042 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.863 54.840 0.039 0.000 0.813 170 L CB 0.000 42.086 42.059 0.044 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502