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 3hjg_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTLNIYLMRH GKVDAAPGLH GQTDLKVKEA EQQQIAMAWK TKGYDVAGII DATA SEQUENCE SSPLSRCHDL AQILAEQQLL PMTTEDDLQE MDFGDFDGMP FDLLTEHWKK DATA SEQUENCE LDAFWQSPAH HSLPNAESLS TFSQRVSRAW SQIINDINDN LLIVTHGGVI DATA SEQUENCE RIILAHVLGV DWRNPQWYST LAIGNASVTH ITITIDDQIY ASVRSIGVPL DATA SEQUENCE VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 T N 2.090 116.660 114.554 0.027 0.000 2.807 3 T HA 0.662 5.012 4.350 0.001 0.000 0.279 3 T C -1.084 173.638 174.700 0.038 0.000 0.993 3 T CA -0.606 61.516 62.100 0.036 0.000 0.970 3 T CB 0.802 69.693 68.868 0.037 0.000 0.950 3 T HN 0.242 nan 8.240 nan 0.000 0.441 4 L N 4.636 125.878 121.223 0.032 0.000 2.346 4 L HA 0.602 4.943 4.340 0.001 0.000 0.274 4 L C -0.040 176.822 176.870 -0.014 0.000 1.007 4 L CA -1.287 53.562 54.840 0.015 0.000 0.818 4 L CB 1.909 43.968 42.059 -0.001 0.000 1.284 4 L HN 0.542 nan 8.230 nan 0.000 0.424 5 N N 3.224 121.892 118.700 -0.054 0.000 2.426 5 N HA 0.527 5.268 4.740 0.001 0.000 0.275 5 N C -0.838 174.456 175.510 -0.360 0.000 1.019 5 N CA -0.167 52.720 53.050 -0.272 0.000 0.941 5 N CB 2.100 40.401 38.487 -0.310 0.000 1.123 5 N HN 0.441 nan 8.380 nan 0.000 0.486 6 I N 2.834 123.133 120.570 -0.451 0.000 2.362 6 I HA 0.242 4.412 4.170 0.001 0.000 0.289 6 I C -0.805 175.077 176.117 -0.390 0.000 0.994 6 I CA -0.733 60.423 61.300 -0.240 0.000 1.158 6 I CB 0.797 38.819 38.000 0.036 0.000 1.315 6 I HN 0.333 nan 8.210 nan 0.000 0.451 7 Y N 6.601 126.921 120.300 0.034 0.000 2.491 7 Y HA 0.422 4.972 4.550 0.001 0.000 0.334 7 Y C -0.118 175.823 175.900 0.067 0.000 0.969 7 Y CA -0.737 57.405 58.100 0.070 0.000 1.241 7 Y CB 0.756 39.340 38.460 0.207 0.000 1.105 7 Y HN 0.327 nan 8.280 nan 0.000 0.503 8 L N 5.089 126.415 121.223 0.171 0.000 2.325 8 L HA 0.328 4.669 4.340 0.001 0.000 0.284 8 L C 0.068 176.984 176.870 0.078 0.000 1.089 8 L CA 0.140 55.043 54.840 0.106 0.000 0.836 8 L CB 0.398 42.496 42.059 0.065 0.000 1.184 8 L HN 0.636 nan 8.230 nan 0.000 0.444 9 M N 3.875 123.486 119.600 0.018 0.000 2.423 9 M HA 0.401 4.882 4.480 0.001 0.000 0.335 9 M C -0.191 176.082 176.300 -0.045 0.000 1.177 9 M CA -0.503 54.776 55.300 -0.034 0.000 1.038 9 M CB 1.834 34.350 32.600 -0.138 0.000 1.641 9 M HN 0.549 nan 8.290 nan 0.000 0.455 10 R N 1.480 121.946 120.500 -0.057 0.000 2.536 10 R HA 0.337 4.678 4.340 0.001 0.000 0.279 10 R C -0.686 175.539 176.300 -0.126 0.000 1.001 10 R CA -0.562 55.480 56.100 -0.097 0.000 1.027 10 R CB 0.870 31.093 30.300 -0.128 0.000 1.096 10 R HN 0.826 nan 8.270 nan 0.000 0.502 11 H N 0.387 119.408 119.070 -0.082 0.000 2.745 11 H HA 0.309 4.866 4.556 0.001 0.000 0.373 11 H C 0.566 175.875 175.328 -0.032 0.000 1.226 11 H CA -0.156 55.848 56.048 -0.073 0.000 1.435 11 H CB 0.358 30.075 29.762 -0.075 0.000 1.461 11 H HN 0.702 nan 8.280 nan 0.000 0.616 12 G N -0.062 108.777 108.800 0.066 0.000 2.570 12 G HA2 0.098 4.059 3.960 0.001 0.000 0.276 12 G HA3 0.098 4.059 3.960 0.001 0.000 0.276 12 G C -0.613 174.332 174.900 0.075 0.000 1.346 12 G CA -0.952 44.163 45.100 0.024 0.000 1.034 12 G HN 0.824 nan 8.290 nan 0.000 0.512 13 K N -0.290 120.136 120.400 0.043 0.000 2.383 13 K HA 0.272 4.592 4.320 0.001 0.000 0.286 13 K C 0.239 176.891 176.600 0.086 0.000 1.051 13 K CA -0.428 55.892 56.287 0.054 0.000 0.974 13 K CB 0.275 32.790 32.500 0.025 0.000 0.968 13 K HN 0.300 nan 8.250 nan 0.000 0.475 14 V N 1.734 121.718 119.914 0.116 0.000 2.461 14 V HA 0.326 4.446 4.120 0.001 0.000 0.275 14 V C -0.227 175.896 176.094 0.048 0.000 1.047 14 V CA -0.632 61.720 62.300 0.087 0.000 0.955 14 V CB 1.108 32.989 31.823 0.097 0.000 0.988 14 V HN 0.669 nan 8.190 nan 0.000 0.471 15 D N 2.622 123.040 120.400 0.030 0.000 2.374 15 D HA 0.679 5.320 4.640 0.001 0.000 0.239 15 D C 0.110 176.415 176.300 0.010 0.000 0.991 15 D CA -0.243 53.768 54.000 0.018 0.000 0.960 15 D CB 2.197 43.006 40.800 0.014 0.000 1.284 15 D HN 0.949 nan 8.370 nan 0.000 0.512 16 A N 0.262 123.085 122.820 0.006 0.000 2.492 16 A HA 0.532 4.852 4.320 0.001 0.000 0.254 16 A C -0.212 177.371 177.584 -0.002 0.000 1.091 16 A CA 0.185 52.222 52.037 0.000 0.000 0.768 16 A CB -0.112 18.888 19.000 -0.000 0.000 1.028 16 A HN 0.544 nan 8.150 nan 0.000 0.498 17 A N 4.176 126.993 122.820 -0.005 0.000 2.572 17 A HA 0.840 5.160 4.320 0.001 0.000 0.295 17 A C -3.080 174.497 177.584 -0.012 0.000 1.072 17 A CA -1.614 50.419 52.037 -0.008 0.000 0.691 17 A CB 1.191 20.186 19.000 -0.009 0.000 1.291 17 A HN 0.617 nan 8.150 nan 0.000 0.404 18 P HA 0.311 nan 4.420 nan 0.000 0.265 18 P C 0.320 177.604 177.300 -0.026 0.000 1.193 18 P CA 0.717 63.807 63.100 -0.017 0.000 0.765 18 P CB 1.106 32.796 31.700 -0.017 0.000 0.823 19 G N 2.186 110.967 108.800 -0.031 0.000 3.211 19 G HA2 0.516 4.476 3.960 0.001 0.000 0.167 19 G HA3 0.516 4.476 3.960 0.001 0.000 0.167 19 G C -0.967 173.887 174.900 -0.076 0.000 1.212 19 G CA -0.764 44.308 45.100 -0.047 0.000 0.928 19 G HN 0.355 nan 8.290 nan 0.000 0.607 20 L N 0.857 122.019 121.223 -0.102 0.000 2.367 20 L HA 0.334 4.675 4.340 0.001 0.000 0.275 20 L C 0.698 177.473 176.870 -0.158 0.000 1.129 20 L CA 0.057 54.757 54.840 -0.233 0.000 0.839 20 L CB 0.316 42.218 42.059 -0.261 0.000 1.133 20 L HN 0.698 nan 8.230 nan 0.000 0.453 21 H N 2.058 121.118 119.070 -0.018 0.000 3.080 21 H HA -0.205 4.351 4.556 0.001 0.000 0.254 21 H C 1.286 176.605 175.328 -0.014 0.000 1.179 21 H CA 0.851 56.889 56.048 -0.016 0.000 1.144 21 H CB -1.522 28.229 29.762 -0.018 0.000 1.261 21 H HN 1.032 nan 8.280 nan 0.000 0.333 22 G N -0.190 108.637 108.800 0.045 0.000 2.176 22 G HA2 -0.279 3.682 3.960 0.001 0.000 0.232 22 G HA3 -0.279 3.682 3.960 0.001 0.000 0.232 22 G C 0.216 175.128 174.900 0.021 0.000 0.986 22 G CA 0.443 45.559 45.100 0.028 0.000 0.643 22 G HN 0.541 nan 8.290 nan 0.000 0.522 23 Q N 0.520 120.334 119.800 0.023 0.000 2.417 23 Q HA 0.501 4.841 4.340 0.001 0.000 0.241 23 Q C 0.033 176.030 176.000 -0.004 0.000 1.008 23 Q CA 0.538 56.347 55.803 0.010 0.000 0.901 23 Q CB 0.598 29.343 28.738 0.011 0.000 1.259 23 Q HN 0.206 nan 8.270 nan 0.000 0.489 24 T N 1.821 116.371 114.554 -0.007 0.000 2.728 24 T HA 0.179 4.529 4.350 0.001 0.000 0.296 24 T C -0.689 174.002 174.700 -0.015 0.000 0.940 24 T CA -0.520 61.574 62.100 -0.010 0.000 1.013 24 T CB 0.623 69.487 68.868 -0.008 0.000 0.912 24 T HN 0.396 nan 8.240 nan 0.000 0.484 25 D N 1.942 122.331 120.400 -0.018 0.000 2.326 25 D HA 0.396 5.036 4.640 0.001 0.000 0.251 25 D C -0.491 175.800 176.300 -0.016 0.000 1.023 25 D CA -0.752 53.235 54.000 -0.021 0.000 0.966 25 D CB 1.012 41.796 40.800 -0.027 0.000 1.156 25 D HN 0.332 nan 8.370 nan 0.000 0.494 26 L N 2.696 123.910 121.223 -0.016 0.000 2.314 26 L HA 0.331 4.672 4.340 0.001 0.000 0.275 26 L C 0.325 177.189 176.870 -0.010 0.000 1.068 26 L CA -0.289 54.547 54.840 -0.007 0.000 0.894 26 L CB 0.244 42.303 42.059 0.000 0.000 1.275 26 L HN 0.101 nan 8.230 nan 0.000 0.432 27 K N 1.804 122.200 120.400 -0.007 0.000 2.138 27 K HA 0.454 4.774 4.320 0.001 0.000 0.263 27 K C -0.512 176.092 176.600 0.006 0.000 0.965 27 K CA -0.810 55.472 56.287 -0.008 0.000 0.868 27 K CB 2.586 35.079 32.500 -0.012 0.000 1.083 27 K HN 0.249 nan 8.250 nan 0.000 0.443 28 V N 1.074 120.993 119.914 0.010 0.000 2.479 28 V HA 0.123 4.244 4.120 0.001 0.000 0.281 28 V C 0.258 176.359 176.094 0.012 0.000 1.031 28 V CA -0.581 61.734 62.300 0.025 0.000 1.038 28 V CB -0.219 31.627 31.823 0.037 0.000 0.981 28 V HN 0.619 nan 8.190 nan 0.000 0.478 29 K N 3.272 123.680 120.400 0.013 0.000 2.524 29 K HA 0.007 4.327 4.320 0.001 0.000 0.279 29 K C 1.125 177.726 176.600 0.003 0.000 0.993 29 K CA -0.065 56.226 56.287 0.007 0.000 1.030 29 K CB 0.531 33.036 32.500 0.008 0.000 0.891 29 K HN 0.715 nan 8.250 nan 0.000 0.488 30 E N 2.276 122.475 120.200 -0.001 0.000 2.110 30 E HA -0.167 4.184 4.350 0.001 0.000 0.193 30 E C 1.730 178.329 176.600 -0.003 0.000 0.988 30 E CA 1.497 57.894 56.400 -0.005 0.000 0.804 30 E CB -0.020 29.676 29.700 -0.007 0.000 0.745 30 E HN 0.720 nan 8.360 nan 0.000 0.458 31 A N 0.878 123.698 122.820 0.000 0.000 1.968 31 A HA -0.120 4.201 4.320 0.001 0.000 0.217 31 A C 2.075 179.662 177.584 0.006 0.000 1.169 31 A CA 1.161 53.200 52.037 0.003 0.000 0.638 31 A CB -0.265 18.737 19.000 0.004 0.000 0.812 31 A HN 0.106 nan 8.150 nan 0.000 0.446 32 E N -0.275 119.929 120.200 0.007 0.000 2.208 32 E HA -0.135 4.216 4.350 0.001 0.000 0.193 32 E C 1.924 178.529 176.600 0.008 0.000 0.988 32 E CA 0.623 57.029 56.400 0.010 0.000 0.828 32 E CB -0.098 29.610 29.700 0.013 0.000 0.763 32 E HN 0.597 nan 8.360 nan 0.000 0.478 33 Q N 0.018 119.820 119.800 0.002 0.000 2.167 33 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 33 Q C 1.983 177.979 176.000 -0.007 0.000 0.970 33 Q CA 0.943 56.742 55.803 -0.007 0.000 0.855 33 Q CB -0.074 28.654 28.738 -0.017 0.000 0.911 33 Q HN 0.172 nan 8.270 nan 0.000 0.438 34 Q N 0.725 120.525 119.800 -0.000 0.000 2.230 34 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 34 Q C 1.782 177.793 176.000 0.019 0.000 0.963 34 Q CA 1.158 56.965 55.803 0.006 0.000 0.866 34 Q CB 0.150 28.891 28.738 0.005 0.000 0.931 34 Q HN 0.371 nan 8.270 nan 0.000 0.452 35 Q N -0.667 119.144 119.800 0.019 0.000 2.119 35 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 35 Q C 1.830 177.855 176.000 0.041 0.000 0.972 35 Q CA 1.283 57.103 55.803 0.028 0.000 0.847 35 Q CB 0.007 28.759 28.738 0.023 0.000 0.903 35 Q HN 0.429 nan 8.270 nan 0.000 0.433 36 I N 0.305 120.896 120.570 0.034 0.000 2.353 36 I HA -0.217 3.953 4.170 0.001 0.000 0.248 36 I C 2.369 178.531 176.117 0.074 0.000 1.119 36 I CA 0.793 62.119 61.300 0.044 0.000 1.417 36 I CB -0.347 37.656 38.000 0.006 0.000 1.078 36 I HN 0.137 nan 8.210 nan 0.000 0.421 37 A N 0.572 123.419 122.820 0.045 0.000 1.877 37 A HA -0.258 4.062 4.320 0.001 0.000 0.216 37 A C 2.295 179.954 177.584 0.126 0.000 1.186 37 A CA 1.952 54.026 52.037 0.063 0.000 0.620 37 A CB -0.595 18.416 19.000 0.018 0.000 0.822 37 A HN 0.367 nan 8.150 nan 0.000 0.443 38 M N 0.224 119.877 119.600 0.089 0.000 2.159 38 M HA 0.015 4.495 4.480 0.001 0.000 0.263 38 M C 2.087 178.449 176.300 0.103 0.000 1.063 38 M CA 1.666 57.015 55.300 0.083 0.000 1.110 38 M CB -0.652 31.980 32.600 0.052 0.000 1.374 38 M HN 0.364 nan 8.290 nan 0.000 0.411 39 A N -0.631 122.259 122.820 0.117 0.000 1.968 39 A HA -0.176 4.144 4.320 0.001 0.000 0.217 39 A C 2.197 179.898 177.584 0.195 0.000 1.169 39 A CA 1.421 53.534 52.037 0.127 0.000 0.638 39 A CB -1.482 17.587 19.000 0.115 0.000 0.812 39 A HN 0.867 nan 8.150 nan 0.000 0.446 40 W N 1.011 122.333 121.300 0.036 0.000 2.388 40 W HA -0.094 4.567 4.660 0.001 0.000 0.294 40 W C 1.896 178.478 176.519 0.105 0.000 1.212 40 W CA 1.805 59.180 57.345 0.050 0.000 1.271 40 W CB -0.194 29.225 29.460 -0.069 0.000 1.126 40 W HN 0.351 nan 8.180 nan 0.000 0.535 41 K N 0.139 120.657 120.400 0.197 0.000 2.001 41 K HA -0.166 4.154 4.320 0.001 0.000 0.208 41 K C 2.161 178.754 176.600 -0.012 0.000 1.048 41 K CA 2.501 58.838 56.287 0.083 0.000 0.932 41 K CB -0.505 32.069 32.500 0.123 0.000 0.715 41 K HN 0.124 nan 8.250 nan 0.000 0.437 42 T N -1.257 113.305 114.554 0.013 0.000 2.995 42 T HA -0.052 4.298 4.350 0.001 0.000 0.269 42 T C 1.766 176.430 174.700 -0.060 0.000 1.091 42 T CA 0.963 63.053 62.100 -0.017 0.000 1.128 42 T CB -0.004 68.866 68.868 0.004 0.000 0.891 42 T HN 0.160 nan 8.240 nan 0.000 0.492 43 K N 0.962 121.320 120.400 -0.070 0.000 2.432 43 K HA 0.223 4.543 4.320 0.001 0.000 0.196 43 K C 1.332 177.728 176.600 -0.339 0.000 1.038 43 K CA 0.511 56.699 56.287 -0.165 0.000 0.986 43 K CB -0.476 31.979 32.500 -0.076 0.000 0.782 43 K HN 0.540 nan 8.250 nan 0.000 0.485 44 G N 0.935 109.562 108.800 -0.289 0.000 2.225 44 G HA2 -0.271 3.690 3.960 0.001 0.000 0.264 44 G HA3 -0.271 3.690 3.960 0.001 0.000 0.264 44 G C -0.648 174.001 174.900 -0.419 0.000 1.060 44 G CA -0.065 44.859 45.100 -0.294 0.000 0.833 44 G HN 0.288 nan 8.290 nan 0.000 0.498 45 Y N 0.976 120.848 120.300 -0.714 0.000 2.605 45 Y HA 0.347 4.897 4.550 0.001 0.000 0.336 45 Y C 1.022 176.592 175.900 -0.549 0.000 1.111 45 Y CA 0.155 57.722 58.100 -0.888 0.000 1.422 45 Y CB 0.557 37.857 38.460 -1.934 0.000 1.193 45 Y HN 0.491 nan 8.280 nan 0.000 0.526 46 D N 2.108 122.440 120.400 -0.114 0.000 2.168 46 D HA 0.538 5.178 4.640 0.001 0.000 0.246 46 D C -1.331 175.070 176.300 0.168 0.000 1.050 46 D CA -0.630 53.389 54.000 0.032 0.000 0.857 46 D CB 1.796 42.614 40.800 0.030 0.000 1.169 46 D HN 0.342 nan 8.370 nan 0.000 0.453 47 V N 2.335 122.367 119.914 0.197 0.000 3.000 47 V HA 0.607 4.727 4.120 0.001 0.000 0.300 47 V C 0.056 176.257 176.094 0.178 0.000 1.251 47 V CA 0.023 62.478 62.300 0.259 0.000 0.972 47 V CB 1.400 33.457 31.823 0.390 0.000 1.065 47 V HN 0.868 nan 8.190 nan 0.000 0.431 48 A N 4.352 127.259 122.820 0.146 0.000 1.844 48 A HA 0.713 5.033 4.320 0.001 0.000 0.212 48 A C 1.126 178.761 177.584 0.085 0.000 1.221 48 A CA 1.103 53.199 52.037 0.098 0.000 0.607 48 A CB -0.707 18.337 19.000 0.074 0.000 0.878 48 A HN 1.752 nan 8.150 nan 0.000 0.451 49 G N -1.525 107.325 108.800 0.082 0.000 2.600 49 G HA2 0.572 4.532 3.960 0.001 0.000 0.303 49 G HA3 0.572 4.532 3.960 0.001 0.000 0.303 49 G C -1.156 173.774 174.900 0.051 0.000 1.253 49 G CA -0.636 44.497 45.100 0.055 0.000 0.974 49 G HN 0.225 nan 8.290 nan 0.000 0.483 50 I N 1.037 121.618 120.570 0.019 0.000 2.410 50 I HA 0.300 4.470 4.170 0.001 0.000 0.286 50 I C -0.858 175.259 176.117 -0.001 0.000 1.009 50 I CA -0.692 60.602 61.300 -0.010 0.000 1.111 50 I CB 2.019 39.981 38.000 -0.064 0.000 1.262 50 I HN 0.064 nan 8.210 nan 0.000 0.443 51 I N 4.898 125.475 120.570 0.011 0.000 2.312 51 I HA 0.306 4.476 4.170 0.001 0.000 0.290 51 I C 0.385 176.512 176.117 0.018 0.000 1.008 51 I CA 0.037 61.350 61.300 0.022 0.000 1.226 51 I CB 1.168 39.190 38.000 0.036 0.000 1.371 51 I HN 0.481 nan 8.210 nan 0.000 0.468 52 S N 4.311 120.028 115.700 0.027 0.000 2.651 52 S HA 0.454 4.925 4.470 0.001 0.000 0.291 52 S C 0.034 174.663 174.600 0.048 0.000 1.141 52 S CA -0.324 57.893 58.200 0.028 0.000 1.027 52 S CB 1.447 64.681 63.200 0.058 0.000 1.043 52 S HN 0.645 nan 8.310 nan 0.000 0.530 53 S N 2.243 117.963 115.700 0.033 0.000 2.565 53 S HA 0.341 4.811 4.470 0.001 0.000 0.276 53 S C -1.531 173.109 174.600 0.068 0.000 1.326 53 S CA -1.444 56.796 58.200 0.068 0.000 1.045 53 S CB 0.725 63.970 63.200 0.074 0.000 0.918 53 S HN 0.645 nan 8.310 nan 0.000 0.505 54 P HA 0.004 nan 4.420 nan 0.000 0.223 54 P C 0.595 177.863 177.300 -0.054 0.000 1.151 54 P CA 0.346 63.410 63.100 -0.059 0.000 0.787 54 P CB 0.011 31.669 31.700 -0.070 0.000 0.788 55 L N 0.163 121.408 121.223 0.037 0.000 2.492 55 L HA -0.058 4.282 4.340 0.001 0.000 0.280 55 L C 2.009 178.897 176.870 0.031 0.000 1.240 55 L CA -0.058 54.808 54.840 0.044 0.000 0.831 55 L CB 0.054 42.196 42.059 0.137 0.000 1.100 55 L HN -0.019 nan 8.230 nan 0.000 0.505 56 S N 1.731 117.433 115.700 0.003 0.000 2.414 56 S HA -0.294 4.176 4.470 0.001 0.000 0.238 56 S C 1.727 176.319 174.600 -0.012 0.000 1.055 56 S CA 1.996 60.193 58.200 -0.007 0.000 1.174 56 S CB -0.489 62.694 63.200 -0.030 0.000 1.087 56 S HN 0.733 nan 8.310 nan 0.000 0.428 57 R N 0.948 121.399 120.500 -0.083 0.000 2.153 57 R HA 0.129 4.469 4.340 0.001 0.000 0.218 57 R C 2.251 178.490 176.300 -0.101 0.000 1.072 57 R CA 1.236 57.258 56.100 -0.131 0.000 0.990 57 R CB -1.496 28.618 30.300 -0.309 0.000 0.889 57 R HN 0.459 nan 8.270 nan 0.000 0.452 58 C N 0.855 120.088 119.300 -0.112 0.000 2.476 58 C HA -0.013 4.447 4.460 0.001 0.000 0.278 58 C C 2.601 177.574 174.990 -0.029 0.000 1.274 58 C CA 0.990 59.956 59.018 -0.086 0.000 1.713 58 C CB -1.213 26.433 27.740 -0.156 0.000 2.039 58 C HN 0.612 nan 8.230 nan 0.000 0.484 59 H N 1.500 120.523 119.070 -0.078 0.000 2.387 59 H HA -0.114 4.442 4.556 0.001 0.000 0.299 59 H C 1.684 176.975 175.328 -0.061 0.000 1.090 59 H CA 2.030 58.041 56.048 -0.061 0.000 1.332 59 H CB -0.331 29.405 29.762 -0.044 0.000 1.386 59 H HN 0.418 nan 8.280 nan 0.000 0.516 60 D N -0.006 120.342 120.400 -0.087 0.000 2.117 60 D HA -0.148 4.492 4.640 0.001 0.000 0.197 60 D C 2.295 178.504 176.300 -0.151 0.000 0.987 60 D CA 1.063 54.988 54.000 -0.126 0.000 0.829 60 D CB -0.485 40.285 40.800 -0.050 0.000 0.961 60 D HN 0.340 nan 8.370 nan 0.000 0.460 61 L N 0.989 122.137 121.223 -0.125 0.000 2.056 61 L HA -0.010 4.330 4.340 0.001 0.000 0.207 61 L C 2.155 178.911 176.870 -0.191 0.000 1.078 61 L CA 1.674 56.433 54.840 -0.136 0.000 0.749 61 L CB -0.803 41.186 42.059 -0.116 0.000 0.901 61 L HN -0.029 nan 8.230 nan 0.000 0.433 62 A N -1.123 121.572 122.820 -0.209 0.000 1.908 62 A HA -0.274 4.046 4.320 0.001 0.000 0.218 62 A C 2.234 179.682 177.584 -0.227 0.000 1.181 62 A CA 1.923 53.826 52.037 -0.224 0.000 0.627 62 A CB -0.631 18.260 19.000 -0.183 0.000 0.818 62 A HN 0.660 nan 8.150 nan 0.000 0.445 63 Q N -0.705 118.922 119.800 -0.287 0.000 2.096 63 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 63 Q C 2.095 178.003 176.000 -0.153 0.000 0.982 63 Q CA 1.711 57.364 55.803 -0.250 0.000 0.850 63 Q CB -0.316 28.237 28.738 -0.308 0.000 0.901 63 Q HN 0.786 nan 8.270 nan 0.000 0.422 64 I N 0.143 120.630 120.570 -0.139 0.000 2.252 64 I HA -0.271 3.900 4.170 0.001 0.000 0.245 64 I C 1.973 178.039 176.117 -0.086 0.000 1.102 64 I CA 0.601 61.845 61.300 -0.093 0.000 1.385 64 I CB -0.199 37.754 38.000 -0.079 0.000 1.064 64 I HN 0.178 nan 8.210 nan 0.000 0.414 65 L N 0.870 122.015 121.223 -0.131 0.000 2.046 65 L HA -0.156 4.184 4.340 0.001 0.000 0.208 65 L C 2.700 179.521 176.870 -0.082 0.000 1.077 65 L CA 2.065 56.821 54.840 -0.141 0.000 0.747 65 L CB -1.374 40.500 42.059 -0.307 0.000 0.896 65 L HN 0.218 nan 8.230 nan 0.000 0.432 66 A N -0.122 122.643 122.820 -0.092 0.000 1.902 66 A HA -0.197 4.123 4.320 0.001 0.000 0.217 66 A C 2.027 179.596 177.584 -0.025 0.000 1.181 66 A CA 1.683 53.688 52.037 -0.054 0.000 0.623 66 A CB -0.476 18.484 19.000 -0.067 0.000 0.818 66 A HN 0.648 nan 8.150 nan 0.000 0.443 67 E N -0.746 119.435 120.200 -0.031 0.000 2.479 67 E HA -0.032 4.318 4.350 0.001 0.000 0.193 67 E C 1.766 178.367 176.600 0.000 0.000 1.049 67 E CA 0.497 56.889 56.400 -0.014 0.000 0.870 67 E CB -0.211 29.477 29.700 -0.019 0.000 0.944 67 E HN 0.765 nan 8.360 nan 0.000 0.492 68 Q N 0.872 120.675 119.800 0.005 0.000 2.137 68 Q HA -0.064 4.276 4.340 0.001 0.000 0.198 68 Q C 1.337 177.365 176.000 0.047 0.000 0.960 68 Q CA 1.140 56.959 55.803 0.027 0.000 0.847 68 Q CB 0.313 29.075 28.738 0.039 0.000 0.915 68 Q HN 0.278 nan 8.270 nan 0.000 0.448 69 Q N -0.589 119.244 119.800 0.055 0.000 2.112 69 Q HA 0.206 4.547 4.340 0.001 0.000 0.222 69 Q C -0.960 175.071 176.000 0.052 0.000 0.798 69 Q CA -0.241 55.604 55.803 0.069 0.000 1.060 69 Q CB 1.067 29.877 28.738 0.120 0.000 1.184 69 Q HN 0.194 nan 8.270 nan 0.000 0.475 70 L N 1.128 122.371 121.223 0.033 0.000 3.746 70 L HA -0.245 4.095 4.340 0.001 0.000 0.542 70 L C -1.197 175.690 176.870 0.028 0.000 1.268 70 L CA 1.008 55.863 54.840 0.024 0.000 0.818 70 L CB -1.414 40.659 42.059 0.023 0.000 1.472 70 L HN 0.241 nan 8.230 nan 0.000 0.843 71 L N 0.472 121.709 121.223 0.024 0.000 2.362 71 L HA 0.670 5.010 4.340 0.001 0.000 0.271 71 L C -1.926 174.953 176.870 0.015 0.000 1.002 71 L CA -2.065 52.792 54.840 0.029 0.000 0.818 71 L CB 1.653 43.739 42.059 0.043 0.000 1.298 71 L HN -0.098 nan 8.230 nan 0.000 0.420 72 P HA 0.120 nan 4.420 nan 0.000 0.263 72 P C -0.790 176.516 177.300 0.009 0.000 1.195 72 P CA 0.304 63.412 63.100 0.014 0.000 0.762 72 P CB 0.499 32.210 31.700 0.018 0.000 0.799 73 M N 2.852 122.455 119.600 0.005 0.000 2.464 73 M HA 0.467 4.948 4.480 0.001 0.000 0.308 73 M C -1.215 175.098 176.300 0.022 0.000 1.127 73 M CA -0.182 55.120 55.300 0.003 0.000 0.913 73 M CB 2.301 34.890 32.600 -0.019 0.000 1.689 73 M HN 0.291 nan 8.290 nan 0.000 0.445 74 T N 0.760 115.332 114.554 0.031 0.000 2.923 74 T HA 0.492 4.842 4.350 0.001 0.000 0.311 74 T C -0.314 174.419 174.700 0.054 0.000 1.183 74 T CA -0.822 61.302 62.100 0.041 0.000 1.020 74 T CB 1.751 70.634 68.868 0.025 0.000 1.165 74 T HN 0.742 nan 8.240 nan 0.000 0.482 75 T N -0.919 113.668 114.554 0.055 0.000 2.874 75 T HA 0.705 5.055 4.350 0.001 0.000 0.281 75 T C -0.473 174.242 174.700 0.026 0.000 0.994 75 T CA -0.757 61.370 62.100 0.044 0.000 1.015 75 T CB 1.575 70.443 68.868 -0.001 0.000 1.028 75 T HN 0.797 nan 8.240 nan 0.000 0.523 76 E N -0.190 120.028 120.200 0.029 0.000 2.294 76 E HA 0.257 4.607 4.350 0.001 0.000 0.272 76 E C -0.910 175.710 176.600 0.033 0.000 0.896 76 E CA -0.527 55.890 56.400 0.027 0.000 0.802 76 E CB 1.164 30.885 29.700 0.034 0.000 1.267 76 E HN 0.675 nan 8.360 nan 0.000 0.406 77 D N 2.654 123.065 120.400 0.018 0.000 2.378 77 D HA -0.049 4.591 4.640 0.001 0.000 0.227 77 D C -0.082 176.237 176.300 0.032 0.000 1.012 77 D CA 0.779 54.789 54.000 0.017 0.000 0.905 77 D CB 0.254 41.053 40.800 -0.003 0.000 0.895 77 D HN 0.427 nan 8.370 nan 0.000 0.532 78 D N -0.576 119.848 120.400 0.040 0.000 2.349 78 D HA 0.096 4.737 4.640 0.001 0.000 0.214 78 D C 0.909 177.255 176.300 0.076 0.000 1.063 78 D CA 0.186 54.215 54.000 0.047 0.000 0.847 78 D CB 0.325 41.139 40.800 0.024 0.000 0.933 78 D HN 0.204 nan 8.370 nan 0.000 0.513 79 L N 0.751 122.033 121.223 0.099 0.000 2.965 79 L HA 0.287 4.628 4.340 0.001 0.000 0.254 79 L C 0.319 177.340 176.870 0.251 0.000 1.220 79 L CA -0.151 54.774 54.840 0.142 0.000 1.023 79 L CB -0.087 42.041 42.059 0.114 0.000 1.355 79 L HN -0.029 nan 8.230 nan 0.000 0.545 80 Q N -0.254 119.674 119.800 0.213 0.000 2.173 80 Q HA 0.301 4.641 4.340 0.001 0.000 0.186 80 Q C -0.015 175.994 176.000 0.015 0.000 1.018 80 Q CA -0.756 55.144 55.803 0.162 0.000 1.064 80 Q CB 0.907 29.659 28.738 0.023 0.000 1.130 80 Q HN 0.156 nan 8.270 nan 0.000 0.553 81 E N 0.178 120.120 120.200 -0.431 0.000 2.585 81 E HA -0.083 4.267 4.350 0.001 0.000 0.256 81 E C 0.655 176.765 176.600 -0.816 0.000 1.383 81 E CA -0.039 56.048 56.400 -0.522 0.000 1.029 81 E CB 0.281 29.659 29.700 -0.537 0.000 1.044 81 E HN 0.469 nan 8.360 nan 0.000 0.595 82 M N 0.773 119.459 119.600 -1.524 0.000 2.374 82 M HA -0.134 4.347 4.480 0.001 0.000 0.264 82 M C -0.311 175.286 176.300 -1.171 0.000 1.067 82 M CA 0.922 54.980 55.300 -2.069 0.000 1.103 82 M CB 0.116 31.444 32.600 -2.120 0.000 1.402 82 M HN 0.504 nan 8.290 nan 0.000 0.444 83 D N -0.175 119.677 120.400 -0.913 0.000 3.620 83 D HA -0.219 4.422 4.640 0.001 0.000 0.237 83 D C -0.216 175.787 176.300 -0.494 0.000 1.111 83 D CA 0.316 54.007 54.000 -0.515 0.000 1.070 83 D CB -1.356 39.249 40.800 -0.325 0.000 0.891 83 D HN 0.425 nan 8.370 nan 0.000 0.412 84 F N 1.029 120.795 119.950 -0.307 0.000 2.641 84 F HA 0.229 4.756 4.527 0.001 0.000 0.298 84 F C 2.036 177.718 175.800 -0.197 0.000 1.146 84 F CA 1.158 58.978 58.000 -0.300 0.000 1.464 84 F CB 0.364 39.185 39.000 -0.298 0.000 1.101 84 F HN 0.497 nan 8.300 nan 0.000 0.585 85 G N 0.379 109.190 108.800 0.018 0.000 1.980 85 G HA2 0.044 4.005 3.960 0.001 0.000 0.198 85 G HA3 0.044 4.005 3.960 0.001 0.000 0.198 85 G C -1.824 173.129 174.900 0.088 0.000 1.587 85 G CA -1.071 44.091 45.100 0.104 0.000 0.975 85 G HN -0.087 nan 8.290 nan 0.000 0.682 86 D N 2.101 122.513 120.400 0.021 0.000 2.741 86 D HA 0.447 5.087 4.640 0.001 0.000 0.233 86 D C 0.580 176.871 176.300 -0.016 0.000 1.160 86 D CA -0.438 53.512 54.000 -0.084 0.000 1.003 86 D CB -0.455 40.302 40.800 -0.071 0.000 1.064 86 D HN 0.349 nan 8.370 nan 0.000 0.503 87 F N -0.863 119.072 119.950 -0.026 0.000 2.440 87 F HA 0.647 5.175 4.527 0.001 0.000 0.328 87 F C 0.458 176.289 175.800 0.053 0.000 1.070 87 F CA -0.812 57.225 58.000 0.063 0.000 1.011 87 F CB 1.259 40.301 39.000 0.071 0.000 1.226 87 F HN -0.170 nan 8.300 nan 0.000 0.491 88 D N 0.772 121.334 120.400 0.269 0.000 3.106 88 D HA 0.261 4.901 4.640 0.001 0.000 0.216 88 D C 1.694 178.102 176.300 0.180 0.000 1.540 88 D CA 0.585 54.652 54.000 0.112 0.000 1.389 88 D CB -0.008 40.829 40.800 0.062 0.000 1.080 88 D HN 0.716 nan 8.370 nan 0.000 0.270 89 G N -0.485 108.418 108.800 0.173 0.000 2.789 89 G HA2 0.140 4.100 3.960 0.001 0.000 0.207 89 G HA3 0.140 4.100 3.960 0.001 0.000 0.207 89 G C 0.270 175.283 174.900 0.189 0.000 1.153 89 G CA -0.055 45.151 45.100 0.177 0.000 0.847 89 G HN 0.133 nan 8.290 nan 0.000 0.615 90 M N 0.911 120.552 119.600 0.069 0.000 2.787 90 M HA -0.090 4.390 4.480 0.001 0.000 0.176 90 M C -2.014 174.057 176.300 -0.380 0.000 1.139 90 M CA 0.289 55.515 55.300 -0.124 0.000 0.681 90 M CB -1.504 31.059 32.600 -0.060 0.000 1.180 90 M HN 0.054 nan 8.290 nan 0.000 0.788 91 P HA -0.175 nan 4.420 nan 0.000 0.029 91 P C 0.226 177.445 177.300 -0.135 0.000 0.602 91 P CA 1.185 64.212 63.100 -0.122 0.000 1.012 91 P CB -1.167 30.473 31.700 -0.100 0.000 1.840 92 F N -0.700 119.272 119.950 0.036 0.000 2.869 92 F HA 0.024 4.551 4.527 0.001 0.000 0.298 92 F C 1.750 177.561 175.800 0.019 0.000 1.235 92 F CA -0.044 57.962 58.000 0.009 0.000 1.402 92 F CB -0.252 38.702 39.000 -0.076 0.000 1.142 92 F HN 0.033 nan 8.300 nan 0.000 0.529 93 D N 0.800 121.293 120.400 0.156 0.000 2.123 93 D HA -0.130 4.510 4.640 0.001 0.000 0.200 93 D C 1.866 178.229 176.300 0.105 0.000 0.976 93 D CA 1.354 55.420 54.000 0.110 0.000 0.831 93 D CB 0.241 41.085 40.800 0.074 0.000 0.974 93 D HN 0.439 nan 8.370 nan 0.000 0.469 94 L N -2.876 118.430 121.223 0.138 0.000 3.217 94 L HA 0.352 4.693 4.340 0.001 0.000 0.288 94 L C 1.168 178.191 176.870 0.255 0.000 1.202 94 L CA -0.314 54.618 54.840 0.154 0.000 1.027 94 L CB 0.126 42.325 42.059 0.234 0.000 1.427 94 L HN -0.040 nan 8.230 nan 0.000 0.600 95 L N 0.361 121.756 121.223 0.287 0.000 2.209 95 L HA 0.011 4.351 4.340 0.001 0.000 0.207 95 L C 2.165 179.363 176.870 0.546 0.000 1.094 95 L CA 1.931 57.011 54.840 0.400 0.000 0.790 95 L CB 0.021 42.282 42.059 0.336 0.000 0.932 95 L HN 0.469 nan 8.230 nan 0.000 0.447 96 T N -0.948 113.850 114.554 0.407 0.000 3.023 96 T HA -0.088 4.262 4.350 0.001 0.000 0.266 96 T C 1.558 176.276 174.700 0.030 0.000 1.093 96 T CA 0.793 62.901 62.100 0.014 0.000 1.129 96 T CB 0.135 68.676 68.868 -0.544 0.000 0.899 96 T HN 0.392 nan 8.240 nan 0.000 0.491 97 E N -0.024 120.189 120.200 0.022 0.000 2.046 97 E HA -0.063 4.287 4.350 0.001 0.000 0.190 97 E C 0.601 177.107 176.600 -0.157 0.000 0.982 97 E CA 0.875 57.202 56.400 -0.122 0.000 0.800 97 E CB -0.083 29.469 29.700 -0.247 0.000 0.756 97 E HN 0.663 nan 8.360 nan 0.000 0.449 98 H N -1.058 118.087 119.070 0.125 0.000 2.713 98 H HA 0.084 4.640 4.556 0.001 0.000 0.294 98 H C -0.874 174.532 175.328 0.130 0.000 1.366 98 H CA -0.266 55.839 56.048 0.094 0.000 1.139 98 H CB -0.174 29.619 29.762 0.052 0.000 1.487 98 H HN 0.102 nan 8.280 nan 0.000 0.504 99 W N 1.969 123.283 121.300 0.025 0.000 2.756 99 W HA 0.285 4.946 4.660 0.000 0.000 0.333 99 W C -0.915 175.567 176.519 -0.061 0.000 1.025 99 W CA -1.370 55.964 57.345 -0.018 0.000 1.246 99 W CB 1.120 30.542 29.460 -0.064 0.000 1.358 99 W HN 0.002 nan 8.180 nan 0.000 0.444 100 K N 5.341 125.905 120.400 0.274 0.000 2.167 100 K HA 0.089 4.410 4.320 0.001 0.000 0.275 100 K C 0.406 177.145 176.600 0.231 0.000 1.103 100 K CA 0.104 56.496 56.287 0.175 0.000 0.963 100 K CB 0.218 32.759 32.500 0.069 0.000 1.243 100 K HN 0.267 nan 8.250 nan 0.000 0.407 101 K N 4.751 125.198 120.400 0.079 0.000 2.430 101 K HA -0.053 4.267 4.320 0.001 0.000 0.280 101 K C 0.052 176.466 176.600 -0.310 0.000 1.063 101 K CA -0.024 56.158 56.287 -0.175 0.000 1.071 101 K CB -0.180 32.164 32.500 -0.260 0.000 0.899 101 K HN 0.493 nan 8.250 nan 0.000 0.473 102 L N 0.487 121.550 121.223 -0.266 0.000 3.943 102 L HA -0.245 4.096 4.340 0.001 0.000 0.529 102 L C -0.018 176.399 176.870 -0.755 0.000 1.173 102 L CA 0.600 55.240 54.840 -0.333 0.000 0.737 102 L CB -1.466 40.438 42.059 -0.257 0.000 1.321 102 L HN 0.639 nan 8.230 nan 0.000 0.794 103 D N 0.711 120.805 120.400 -0.510 0.000 2.355 103 D HA 0.303 4.944 4.640 0.001 0.000 0.218 103 D C 1.676 177.821 176.300 -0.259 0.000 1.004 103 D CA 1.082 54.784 54.000 -0.496 0.000 0.880 103 D CB 0.468 41.144 40.800 -0.207 0.000 0.911 103 D HN 0.756 nan 8.370 nan 0.000 0.528 104 A N -1.034 121.650 122.820 -0.227 0.000 2.469 104 A HA 0.140 4.461 4.320 0.001 0.000 0.245 104 A C 1.312 178.886 177.584 -0.017 0.000 1.221 104 A CA -0.412 51.582 52.037 -0.072 0.000 0.946 104 A CB -0.525 18.480 19.000 0.007 0.000 1.049 104 A HN 0.283 nan 8.150 nan 0.000 0.529 105 F N -0.136 119.705 119.950 -0.182 0.000 2.259 105 F HA -0.039 4.488 4.527 0.001 0.000 0.298 105 F C 1.462 177.323 175.800 0.103 0.000 1.088 105 F CA 1.177 59.136 58.000 -0.068 0.000 1.358 105 F CB -0.120 38.831 39.000 -0.082 0.000 1.040 105 F HN 0.402 nan 8.300 nan 0.000 0.505 106 W N 0.367 121.578 121.300 -0.148 0.000 2.678 106 W HA 0.083 4.743 4.660 0.000 0.000 0.256 106 W C 2.218 178.681 176.519 -0.093 0.000 1.280 106 W CA 0.715 57.944 57.345 -0.194 0.000 1.345 106 W CB -1.319 28.113 29.460 -0.047 0.000 1.118 106 W HN 0.229 nan 8.180 nan 0.000 0.629 107 Q N 0.607 120.476 119.800 0.113 0.000 2.387 107 Q HA 0.010 4.351 4.340 0.001 0.000 0.208 107 Q C 0.742 176.748 176.000 0.009 0.000 0.935 107 Q CA 1.146 57.000 55.803 0.085 0.000 0.891 107 Q CB 0.387 29.189 28.738 0.107 0.000 1.007 107 Q HN 0.005 nan 8.270 nan 0.000 0.548 108 S N -1.198 114.445 115.700 -0.095 0.000 2.595 108 S HA 0.494 4.964 4.470 0.001 0.000 0.281 108 S C -2.309 172.259 174.600 -0.053 0.000 1.117 108 S CA -1.307 56.795 58.200 -0.164 0.000 0.873 108 S CB 1.692 64.526 63.200 -0.610 0.000 1.108 108 S HN -0.020 nan 8.310 nan 0.000 0.477 109 P HA 0.087 nan 4.420 nan 0.000 0.210 109 P C 0.330 177.717 177.300 0.144 0.000 1.189 109 P CA 1.582 64.759 63.100 0.129 0.000 0.920 109 P CB -0.103 31.639 31.700 0.069 0.000 0.782 110 A N -0.325 122.551 122.820 0.093 0.000 3.156 110 A HA 0.327 4.647 4.320 0.001 0.000 0.311 110 A C 0.273 177.947 177.584 0.150 0.000 1.129 110 A CA -0.453 51.661 52.037 0.129 0.000 0.809 110 A CB -0.970 18.126 19.000 0.160 0.000 1.257 110 A HN 0.509 nan 8.150 nan 0.000 0.491 111 H N -1.282 117.876 119.070 0.147 0.000 3.233 111 H HA 0.403 4.960 4.556 0.001 0.000 0.263 111 H C -0.478 174.908 175.328 0.097 0.000 1.168 111 H CA -0.238 55.876 56.048 0.110 0.000 1.159 111 H CB 0.594 30.418 29.762 0.105 0.000 1.593 111 H HN 0.569 nan 8.280 nan 0.000 0.580 112 H N 1.039 120.269 119.070 0.266 0.000 2.980 112 H HA 0.400 4.956 4.556 0.001 0.000 0.367 112 H C -0.801 174.635 175.328 0.180 0.000 1.206 112 H CA 0.001 56.191 56.048 0.237 0.000 1.126 112 H CB 2.832 32.757 29.762 0.272 0.000 1.838 112 H HN 0.401 nan 8.280 nan 0.000 0.552 113 S N 1.070 116.969 115.700 0.331 0.000 2.638 113 S HA 0.509 4.979 4.470 0.001 0.000 0.274 113 S C -1.448 173.366 174.600 0.357 0.000 1.157 113 S CA -0.927 57.426 58.200 0.256 0.000 0.826 113 S CB 1.736 65.032 63.200 0.159 0.000 1.139 113 S HN 0.290 nan 8.310 nan 0.000 0.474 114 L N 1.302 122.634 121.223 0.182 0.000 2.581 114 L HA 0.456 4.796 4.340 0.001 0.000 0.241 114 L C -2.393 174.533 176.870 0.093 0.000 1.265 114 L CA -1.402 53.460 54.840 0.036 0.000 0.954 114 L CB 0.687 42.540 42.059 -0.343 0.000 1.269 114 L HN 0.466 nan 8.230 nan 0.000 0.475 115 P HA -0.198 nan 4.420 nan 0.000 0.029 115 P C 0.087 177.487 177.300 0.167 0.000 0.624 115 P CA 1.077 64.298 63.100 0.203 0.000 1.012 115 P CB -0.168 31.670 31.700 0.229 0.000 1.846 116 N N -3.008 115.764 118.700 0.120 0.000 1.890 116 N HA 0.055 4.795 4.740 0.001 0.000 0.250 116 N C 0.306 175.835 175.510 0.033 0.000 1.380 116 N CA 0.200 53.309 53.050 0.098 0.000 0.755 116 N CB 0.480 39.067 38.487 0.167 0.000 1.203 116 N HN 0.173 nan 8.380 nan 0.000 0.539 117 A N 1.006 123.832 122.820 0.010 0.000 2.247 117 A HA 0.615 4.935 4.320 0.001 0.000 0.313 117 A C -0.084 177.458 177.584 -0.071 0.000 1.109 117 A CA -0.183 51.817 52.037 -0.061 0.000 0.890 117 A CB 0.931 19.880 19.000 -0.086 0.000 1.239 117 A HN 0.086 nan 8.150 nan 0.000 0.506 118 E N 0.342 120.454 120.200 -0.146 0.000 2.231 118 E HA 0.425 4.775 4.350 0.001 0.000 0.277 118 E C -0.007 176.543 176.600 -0.083 0.000 0.999 118 E CA -0.362 55.971 56.400 -0.112 0.000 0.827 118 E CB 1.415 31.016 29.700 -0.164 0.000 1.101 118 E HN 0.708 nan 8.360 nan 0.000 0.393 119 S N 1.940 117.643 115.700 0.005 0.000 2.655 119 S HA 0.130 4.600 4.470 0.001 0.000 0.265 119 S C 1.024 175.685 174.600 0.103 0.000 1.240 119 S CA -0.559 57.681 58.200 0.066 0.000 0.986 119 S CB 0.634 63.897 63.200 0.104 0.000 0.985 119 S HN 0.459 nan 8.310 nan 0.000 0.562 120 L N 1.384 122.719 121.223 0.186 0.000 2.083 120 L HA -0.052 4.288 4.340 0.001 0.000 0.209 120 L C 3.020 179.937 176.870 0.078 0.000 1.083 120 L CA 1.929 56.913 54.840 0.239 0.000 0.752 120 L CB -0.983 41.319 42.059 0.405 0.000 0.899 120 L HN 0.927 nan 8.230 nan 0.000 0.433 121 S N -1.431 114.365 115.700 0.159 0.000 2.370 121 S HA -0.208 4.263 4.470 0.001 0.000 0.226 121 S C 1.975 176.555 174.600 -0.033 0.000 1.033 121 S CA 2.027 60.282 58.200 0.092 0.000 1.011 121 S CB -0.214 63.113 63.200 0.212 0.000 0.852 121 S HN 0.569 nan 8.310 nan 0.000 0.457 122 T N 0.637 115.203 114.554 0.020 0.000 2.809 122 T HA 0.044 4.395 4.350 0.001 0.000 0.260 122 T C 1.444 176.155 174.700 0.019 0.000 1.039 122 T CA 1.097 63.205 62.100 0.013 0.000 1.141 122 T CB -0.580 68.305 68.868 0.029 0.000 0.869 122 T HN 0.538 nan 8.240 nan 0.000 0.437 123 F N 2.459 122.317 119.950 -0.153 0.000 2.134 123 F HA -0.196 4.331 4.527 0.001 0.000 0.299 123 F C 2.693 178.365 175.800 -0.214 0.000 1.097 123 F CA 1.223 59.120 58.000 -0.172 0.000 1.264 123 F CB -0.059 38.838 39.000 -0.172 0.000 1.001 123 F HN 0.235 nan 8.300 nan 0.000 0.479 124 S N -0.325 115.130 115.700 -0.408 0.000 2.368 124 S HA -0.290 4.181 4.470 0.001 0.000 0.224 124 S C 1.944 176.250 174.600 -0.490 0.000 1.029 124 S CA 1.290 59.089 58.200 -0.669 0.000 0.988 124 S CB -0.842 61.592 63.200 -1.277 0.000 0.838 124 S HN 0.630 nan 8.310 nan 0.000 0.462 125 Q N 1.713 121.305 119.800 -0.347 0.000 2.079 125 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 125 Q C 2.434 178.343 176.000 -0.152 0.000 0.974 125 Q CA 1.611 57.291 55.803 -0.205 0.000 0.840 125 Q CB -0.144 28.527 28.738 -0.112 0.000 0.898 125 Q HN 0.843 nan 8.270 nan 0.000 0.430 126 R N -1.110 119.314 120.500 -0.126 0.000 2.148 126 R HA -0.029 4.312 4.340 0.001 0.000 0.223 126 R C 1.784 178.024 176.300 -0.100 0.000 1.088 126 R CA 1.262 57.316 56.100 -0.075 0.000 0.985 126 R CB -0.308 29.984 30.300 -0.013 0.000 0.880 126 R HN 0.056 nan 8.270 nan 0.000 0.451 127 V N 1.330 121.122 119.914 -0.204 0.000 2.379 127 V HA -0.176 3.944 4.120 0.001 0.000 0.243 127 V C 2.507 178.523 176.094 -0.130 0.000 1.035 127 V CA 1.876 64.052 62.300 -0.206 0.000 1.035 127 V CB 0.115 31.691 31.823 -0.411 0.000 0.673 127 V HN 0.637 nan 8.190 nan 0.000 0.457 128 S N 0.491 116.067 115.700 -0.207 0.000 2.402 128 S HA -0.246 4.224 4.470 0.001 0.000 0.229 128 S C 2.063 176.598 174.600 -0.108 0.000 1.021 128 S CA 1.496 59.568 58.200 -0.213 0.000 0.974 128 S CB -0.511 62.467 63.200 -0.371 0.000 0.800 128 S HN 0.541 nan 8.310 nan 0.000 0.484 129 R N 1.497 121.944 120.500 -0.090 0.000 2.081 129 R HA 0.012 4.352 4.340 0.001 0.000 0.235 129 R C 2.473 178.760 176.300 -0.022 0.000 1.131 129 R CA 1.306 57.376 56.100 -0.051 0.000 0.960 129 R CB -0.747 29.526 30.300 -0.045 0.000 0.856 129 R HN 0.520 nan 8.270 nan 0.000 0.436 130 A N 0.838 123.657 122.820 -0.002 0.000 1.930 130 A HA -0.194 4.127 4.320 0.001 0.000 0.217 130 A C 1.994 179.617 177.584 0.065 0.000 1.175 130 A CA 1.081 53.133 52.037 0.024 0.000 0.627 130 A CB -1.109 17.912 19.000 0.034 0.000 0.815 130 A HN 0.745 nan 8.150 nan 0.000 0.443 131 W N 1.036 122.273 121.300 -0.106 0.000 2.358 131 W HA -0.146 4.515 4.660 0.001 0.000 0.303 131 W C 1.941 178.417 176.519 -0.072 0.000 1.208 131 W CA 1.728 59.018 57.345 -0.091 0.000 1.274 131 W CB -0.318 29.064 29.460 -0.130 0.000 1.138 131 W HN 0.371 nan 8.180 nan 0.000 0.515 132 S N 0.772 116.413 115.700 -0.099 0.000 2.382 132 S HA -0.241 4.229 4.470 0.001 0.000 0.228 132 S C 1.647 176.144 174.600 -0.171 0.000 1.027 132 S CA 1.631 59.732 58.200 -0.165 0.000 0.991 132 S CB -0.359 62.806 63.200 -0.058 0.000 0.823 132 S HN 0.411 nan 8.310 nan 0.000 0.469 133 Q N 0.096 119.826 119.800 -0.117 0.000 2.167 133 Q HA 0.049 4.390 4.340 0.001 0.000 0.202 133 Q C 2.012 177.931 176.000 -0.135 0.000 0.970 133 Q CA 0.973 56.718 55.803 -0.098 0.000 0.855 133 Q CB -0.180 28.525 28.738 -0.056 0.000 0.911 133 Q HN 0.510 nan 8.270 nan 0.000 0.438 134 I N 0.806 121.264 120.570 -0.186 0.000 2.286 134 I HA -0.236 3.935 4.170 0.001 0.000 0.245 134 I C 2.200 178.127 176.117 -0.316 0.000 1.104 134 I CA 0.916 62.084 61.300 -0.219 0.000 1.397 134 I CB -0.144 37.743 38.000 -0.189 0.000 1.072 134 I HN 0.274 nan 8.210 nan 0.000 0.417 135 I N -1.707 118.566 120.570 -0.495 0.000 2.830 135 I HA -0.101 4.070 4.170 0.001 0.000 0.263 135 I C 1.594 177.566 176.117 -0.242 0.000 1.230 135 I CA 1.243 62.270 61.300 -0.456 0.000 1.480 135 I CB -0.471 37.156 38.000 -0.621 0.000 1.095 135 I HN 0.190 nan 8.210 nan 0.000 0.455 136 N N 1.434 120.020 118.700 -0.190 0.000 2.402 136 N HA -0.059 4.681 4.740 0.001 0.000 0.174 136 N C 1.142 176.600 175.510 -0.087 0.000 1.027 136 N CA 0.922 53.903 53.050 -0.115 0.000 0.891 136 N CB -0.133 38.298 38.487 -0.093 0.000 1.016 136 N HN 0.373 nan 8.380 nan 0.000 0.439 137 D N 0.590 120.934 120.400 -0.093 0.000 2.277 137 D HA 0.005 4.645 4.640 0.001 0.000 0.208 137 D C 0.468 176.733 176.300 -0.058 0.000 0.962 137 D CA 0.100 54.062 54.000 -0.065 0.000 0.865 137 D CB 0.076 40.841 40.800 -0.059 0.000 0.939 137 D HN 0.153 nan 8.370 nan 0.000 0.510 138 I N 1.156 121.678 120.570 -0.080 0.000 2.598 138 I HA 0.100 4.270 4.170 0.001 0.000 0.284 138 I C -0.312 175.783 176.117 -0.037 0.000 1.140 138 I CA -0.053 61.209 61.300 -0.064 0.000 1.420 138 I CB 0.158 38.101 38.000 -0.095 0.000 1.387 138 I HN -0.210 nan 8.210 nan 0.000 0.553 139 N N 5.498 124.187 118.700 -0.018 0.000 2.249 139 N HA 0.426 5.167 4.740 0.001 0.000 0.296 139 N C -0.961 174.555 175.510 0.010 0.000 1.051 139 N CA -0.209 52.839 53.050 -0.003 0.000 0.815 139 N CB 0.927 39.414 38.487 -0.000 0.000 1.487 139 N HN 0.653 nan 8.380 nan 0.000 0.475 140 D N 0.597 121.008 120.400 0.019 0.000 6.122 140 D HA -0.201 4.439 4.640 0.001 0.000 0.318 140 D C -0.922 175.407 176.300 0.048 0.000 2.527 140 D CA 0.357 54.380 54.000 0.038 0.000 1.441 140 D CB -0.074 40.752 40.800 0.044 0.000 1.140 140 D HN 0.631 nan 8.370 nan 0.000 1.272 141 N N -0.297 118.453 118.700 0.084 0.000 2.467 141 N HA 0.537 5.278 4.740 0.001 0.000 0.262 141 N C -0.323 175.271 175.510 0.141 0.000 1.234 141 N CA -0.172 52.951 53.050 0.122 0.000 0.952 141 N CB 0.604 39.221 38.487 0.215 0.000 1.158 141 N HN 0.407 nan 8.380 nan 0.000 0.463 142 L N 1.452 122.771 121.223 0.160 0.000 2.436 142 L HA 0.470 4.811 4.340 0.001 0.000 0.268 142 L C -1.602 175.419 176.870 0.252 0.000 0.974 142 L CA -0.849 54.083 54.840 0.153 0.000 0.826 142 L CB 1.671 43.772 42.059 0.069 0.000 1.291 142 L HN 0.389 nan 8.230 nan 0.000 0.406 143 L N 6.254 127.603 121.223 0.211 0.000 2.282 143 L HA 0.646 4.987 4.340 0.001 0.000 0.288 143 L C -1.147 175.754 176.870 0.052 0.000 1.033 143 L CA 0.073 55.007 54.840 0.156 0.000 0.807 143 L CB 1.038 43.090 42.059 -0.013 0.000 1.209 143 L HN 0.555 nan 8.230 nan 0.000 0.423 144 I N 6.371 126.979 120.570 0.063 0.000 2.359 144 I HA 0.285 4.455 4.170 0.001 0.000 0.284 144 I C -0.649 175.458 176.117 -0.017 0.000 1.018 144 I CA -0.827 60.498 61.300 0.041 0.000 1.173 144 I CB 1.565 39.631 38.000 0.109 0.000 1.326 144 I HN 0.283 nan 8.210 nan 0.000 0.462 145 V N 5.770 125.644 119.914 -0.067 0.000 2.389 145 V HA 0.383 4.504 4.120 0.001 0.000 0.264 145 V C 0.353 176.396 176.094 -0.085 0.000 1.049 145 V CA 0.181 62.420 62.300 -0.102 0.000 0.932 145 V CB 0.777 32.512 31.823 -0.146 0.000 1.011 145 V HN 0.876 nan 8.190 nan 0.000 0.475 146 T N 3.209 117.706 114.554 -0.095 0.000 2.606 146 T HA 0.442 4.792 4.350 0.001 0.000 0.289 146 T C -1.104 173.474 174.700 -0.204 0.000 1.113 146 T CA -0.499 61.513 62.100 -0.146 0.000 1.106 146 T CB 1.368 70.245 68.868 0.015 0.000 1.611 146 T HN 0.684 nan 8.240 nan 0.000 0.471 147 H N -0.691 118.474 119.070 0.158 0.000 2.573 147 H HA 0.406 4.962 4.556 0.001 0.000 0.351 147 H C 1.313 176.731 175.328 0.150 0.000 1.163 147 H CA -0.035 56.136 56.048 0.205 0.000 1.205 147 H CB 1.597 31.496 29.762 0.228 0.000 1.605 147 H HN 0.852 nan 8.280 nan 0.000 0.525 148 G N 1.061 110.017 108.800 0.259 0.000 2.442 148 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 148 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 148 G C 1.648 176.690 174.900 0.236 0.000 1.141 148 G CA 0.792 45.998 45.100 0.176 0.000 0.763 148 G HN 0.683 nan 8.290 nan 0.000 0.554 149 G N 0.522 109.524 108.800 0.338 0.000 2.446 149 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 149 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 149 G C 1.796 176.893 174.900 0.328 0.000 1.168 149 G CA 1.392 46.746 45.100 0.424 0.000 0.771 149 G HN 0.339 nan 8.290 nan 0.000 0.551 150 V N 1.299 121.370 119.914 0.262 0.000 2.261 150 V HA -0.167 3.953 4.120 0.001 0.000 0.246 150 V C 2.791 178.895 176.094 0.016 0.000 1.047 150 V CA 1.652 63.993 62.300 0.068 0.000 1.015 150 V CB -0.534 31.370 31.823 0.136 0.000 0.642 150 V HN 0.390 nan 8.190 nan 0.000 0.446 151 I N -0.389 120.218 120.570 0.061 0.000 2.208 151 I HA -0.292 3.878 4.170 0.001 0.000 0.245 151 I C 2.812 178.947 176.117 0.031 0.000 1.097 151 I CA 1.708 63.012 61.300 0.007 0.000 1.363 151 I CB -0.478 37.536 38.000 0.023 0.000 1.051 151 I HN 0.210 nan 8.210 nan 0.000 0.413 152 R N 0.603 121.171 120.500 0.113 0.000 2.105 152 R HA -0.167 4.173 4.340 0.001 0.000 0.239 152 R C 2.249 178.806 176.300 0.428 0.000 1.135 152 R CA 1.576 57.807 56.100 0.219 0.000 0.967 152 R CB -0.347 30.087 30.300 0.225 0.000 0.861 152 R HN 0.400 nan 8.270 nan 0.000 0.442 153 I N -0.040 120.665 120.570 0.225 0.000 2.406 153 I HA -0.194 3.977 4.170 0.001 0.000 0.249 153 I C 2.069 178.152 176.117 -0.057 0.000 1.122 153 I CA 0.929 62.284 61.300 0.092 0.000 1.431 153 I CB -0.206 37.713 38.000 -0.135 0.000 1.087 153 I HN 0.068 nan 8.210 nan 0.000 0.424 154 I N 0.870 121.324 120.570 -0.193 0.000 2.163 154 I HA -0.307 3.863 4.170 0.001 0.000 0.243 154 I C 2.466 178.407 176.117 -0.295 0.000 1.085 154 I CA 1.715 62.720 61.300 -0.491 0.000 1.347 154 I CB -0.398 37.165 38.000 -0.728 0.000 1.044 154 I HN 0.176 nan 8.210 nan 0.000 0.408 155 L N 0.443 121.632 121.223 -0.057 0.000 2.046 155 L HA -0.205 4.135 4.340 0.001 0.000 0.208 155 L C 2.837 179.795 176.870 0.145 0.000 1.077 155 L CA 1.391 56.305 54.840 0.123 0.000 0.747 155 L CB -0.812 41.435 42.059 0.314 0.000 0.896 155 L HN 0.247 nan 8.230 nan 0.000 0.432 156 A N -0.506 122.392 122.820 0.128 0.000 1.902 156 A HA -0.305 4.016 4.320 0.001 0.000 0.217 156 A C 2.148 179.690 177.584 -0.070 0.000 1.181 156 A CA 2.107 54.019 52.037 -0.210 0.000 0.623 156 A CB -0.836 18.016 19.000 -0.247 0.000 0.818 156 A HN 0.557 nan 8.150 nan 0.000 0.443 157 H N -0.652 118.373 119.070 -0.075 0.000 2.326 157 H HA -0.043 4.513 4.556 0.001 0.000 0.301 157 H C 1.839 177.163 175.328 -0.007 0.000 1.081 157 H CA 2.025 58.055 56.048 -0.030 0.000 1.334 157 H CB -0.173 29.552 29.762 -0.063 0.000 1.385 157 H HN 0.110 nan 8.280 nan 0.000 0.504 158 V N 0.597 120.495 119.914 -0.028 0.000 2.307 158 V HA -0.197 3.924 4.120 0.001 0.000 0.245 158 V C 2.385 178.460 176.094 -0.032 0.000 1.045 158 V CA 1.776 64.075 62.300 -0.003 0.000 1.024 158 V CB -0.479 31.401 31.823 0.095 0.000 0.651 158 V HN 0.402 nan 8.190 nan 0.000 0.449 159 L N 0.520 121.728 121.223 -0.025 0.000 2.610 159 L HA 0.223 4.563 4.340 0.001 0.000 0.232 159 L C 1.748 178.565 176.870 -0.089 0.000 1.149 159 L CA 0.825 55.648 54.840 -0.028 0.000 0.872 159 L CB -0.802 41.266 42.059 0.014 0.000 0.992 159 L HN 0.555 nan 8.230 nan 0.000 0.447 160 G N 0.884 109.607 108.800 -0.128 0.000 2.179 160 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 160 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 160 G C 0.352 175.156 174.900 -0.160 0.000 1.010 160 G CA 0.429 45.448 45.100 -0.135 0.000 0.736 160 G HN 0.324 nan 8.290 nan 0.000 0.513 161 V N -2.481 117.282 119.914 -0.252 0.000 2.904 161 V HA 0.742 4.863 4.120 0.001 0.000 0.305 161 V C 0.478 176.355 176.094 -0.361 0.000 1.067 161 V CA -0.781 61.303 62.300 -0.360 0.000 1.044 161 V CB 1.878 33.339 31.823 -0.603 0.000 1.050 161 V HN 0.176 nan 8.190 nan 0.000 0.475 162 D N 3.850 124.036 120.400 -0.356 0.000 2.383 162 D HA 0.143 4.783 4.640 0.001 0.000 0.252 162 D C 0.956 177.025 176.300 -0.385 0.000 1.166 162 D CA -0.348 53.424 54.000 -0.379 0.000 0.879 162 D CB 0.596 41.198 40.800 -0.330 0.000 1.164 162 D HN 0.793 nan 8.370 nan 0.000 0.462 163 W N 3.760 124.946 121.300 -0.190 0.000 2.905 163 W HA 0.072 4.733 4.660 0.001 0.000 0.251 163 W C 0.923 177.530 176.519 0.147 0.000 1.305 163 W CA -0.390 56.911 57.345 -0.073 0.000 1.465 163 W CB -0.433 29.051 29.460 0.039 0.000 1.122 163 W HN 0.334 nan 8.180 nan 0.000 0.659 164 R N 1.114 121.426 120.500 -0.312 0.000 2.235 164 R HA -0.098 4.243 4.340 0.001 0.000 0.213 164 R C 0.658 176.978 176.300 0.033 0.000 1.059 164 R CA 0.516 56.513 56.100 -0.172 0.000 0.997 164 R CB -0.561 29.472 30.300 -0.445 0.000 0.884 164 R HN -0.025 nan 8.270 nan 0.000 0.462 165 N N 1.665 120.370 118.700 0.007 0.000 2.434 165 N HA -0.018 4.722 4.740 0.001 0.000 0.268 165 N C -1.969 173.674 175.510 0.221 0.000 1.256 165 N CA -1.266 51.821 53.050 0.061 0.000 0.914 165 N CB 1.059 39.539 38.487 -0.013 0.000 1.088 165 N HN -0.166 nan 8.380 nan 0.000 0.478 166 P HA -0.093 nan 4.420 nan 0.000 0.225 166 P C 0.846 178.286 177.300 0.234 0.000 1.156 166 P CA 0.869 64.126 63.100 0.261 0.000 0.787 166 P CB 0.233 32.019 31.700 0.143 0.000 0.802 167 Q N -1.546 118.347 119.800 0.154 0.000 2.297 167 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 167 Q C 1.744 177.798 176.000 0.090 0.000 0.962 167 Q CA 0.753 56.619 55.803 0.104 0.000 0.879 167 Q CB -0.434 28.354 28.738 0.083 0.000 0.947 167 Q HN 0.328 nan 8.270 nan 0.000 0.462 168 W N -0.040 121.159 121.300 -0.169 0.000 2.421 168 W HA -0.222 4.438 4.660 0.001 0.000 0.270 168 W C 0.158 176.405 176.519 -0.453 0.000 1.233 168 W CA 1.110 58.238 57.345 -0.361 0.000 1.226 168 W CB 0.178 29.308 29.460 -0.551 0.000 1.121 168 W HN 0.307 nan 8.180 nan 0.000 0.579 169 Y N -1.039 119.310 120.300 0.081 0.000 2.558 169 Y HA 0.015 4.565 4.550 0.001 0.000 0.273 169 Y C 2.751 178.617 175.900 -0.058 0.000 1.100 169 Y CA 1.043 59.140 58.100 -0.006 0.000 1.276 169 Y CB -1.118 37.366 38.460 0.041 0.000 1.196 169 Y HN -0.260 nan 8.280 nan 0.000 0.527 170 S N -0.007 115.744 115.700 0.085 0.000 2.345 170 S HA -0.162 4.309 4.470 0.001 0.000 0.220 170 S C 2.083 176.654 174.600 -0.048 0.000 1.031 170 S CA 2.285 60.481 58.200 -0.006 0.000 0.996 170 S CB -0.531 62.672 63.200 0.004 0.000 0.882 170 S HN 0.598 nan 8.310 nan 0.000 0.445 171 T N -1.069 113.450 114.554 -0.058 0.000 3.023 171 T HA 0.348 4.698 4.350 0.001 0.000 0.249 171 T C 0.767 175.391 174.700 -0.127 0.000 1.050 171 T CA -0.243 61.812 62.100 -0.075 0.000 1.088 171 T CB -0.324 68.516 68.868 -0.048 0.000 0.946 171 T HN 0.293 nan 8.240 nan 0.000 0.480 172 L N 2.802 123.895 121.223 -0.217 0.000 2.385 172 L HA 0.597 4.937 4.340 0.001 0.000 0.281 172 L C -0.042 176.689 176.870 -0.230 0.000 1.106 172 L CA -0.662 53.986 54.840 -0.321 0.000 0.856 172 L CB 0.277 41.922 42.059 -0.689 0.000 1.186 172 L HN 0.352 nan 8.230 nan 0.000 0.453 173 A N 7.281 130.005 122.820 -0.160 0.000 2.306 173 A HA 0.702 5.023 4.320 0.001 0.000 0.314 173 A C -0.409 177.115 177.584 -0.100 0.000 1.164 173 A CA -0.586 51.389 52.037 -0.103 0.000 0.822 173 A CB 0.676 19.633 19.000 -0.071 0.000 1.130 173 A HN 0.730 nan 8.150 nan 0.000 0.496 174 I N 1.413 121.943 120.570 -0.067 0.000 2.476 174 I HA 0.581 4.751 4.170 0.001 0.000 0.281 174 I C 0.438 176.533 176.117 -0.037 0.000 1.040 174 I CA -0.699 60.571 61.300 -0.049 0.000 1.094 174 I CB 1.261 39.234 38.000 -0.044 0.000 1.219 174 I HN 0.622 nan 8.210 nan 0.000 0.450 175 G N 4.262 113.039 108.800 -0.037 0.000 2.616 175 G HA2 0.249 4.210 3.960 0.001 0.000 0.268 175 G HA3 0.249 4.210 3.960 0.001 0.000 0.268 175 G C -0.270 174.587 174.900 -0.072 0.000 1.213 175 G CA -0.567 44.506 45.100 -0.044 0.000 0.926 175 G HN 0.712 nan 8.290 nan 0.000 0.523 176 N N -0.149 118.497 118.700 -0.089 0.000 2.518 176 N HA 0.414 5.154 4.740 0.001 0.000 0.266 176 N C 0.574 176.036 175.510 -0.079 0.000 1.196 176 N CA 0.967 53.934 53.050 -0.137 0.000 0.947 176 N CB 1.123 39.535 38.487 -0.124 0.000 1.098 176 N HN 1.009 nan 8.380 nan 0.000 0.450 177 A N 0.580 123.348 122.820 -0.087 0.000 2.610 177 A HA -0.137 4.183 4.320 0.001 0.000 0.299 177 A C 0.065 177.644 177.584 -0.009 0.000 1.487 177 A CA 0.783 52.796 52.037 -0.039 0.000 0.743 177 A CB -2.264 16.729 19.000 -0.012 0.000 1.070 177 A HN 0.782 nan 8.150 nan 0.000 0.439 178 S N -0.628 115.062 115.700 -0.015 0.000 2.596 178 S HA 0.655 5.125 4.470 0.001 0.000 0.318 178 S C -0.335 174.291 174.600 0.043 0.000 1.097 178 S CA -0.295 57.917 58.200 0.021 0.000 1.080 178 S CB 1.857 65.062 63.200 0.009 0.000 0.991 178 S HN 1.288 nan 8.310 nan 0.000 0.471 179 V N 4.048 124.015 119.914 0.090 0.000 2.455 179 V HA 0.473 4.593 4.120 0.001 0.000 0.273 179 V C 0.934 177.143 176.094 0.192 0.000 1.045 179 V CA -0.128 62.259 62.300 0.144 0.000 0.976 179 V CB 0.811 32.723 31.823 0.149 0.000 0.993 179 V HN 1.024 nan 8.190 nan 0.000 0.475 180 T N 2.520 117.181 114.554 0.178 0.000 2.771 180 T HA 0.434 4.784 4.350 0.001 0.000 0.281 180 T C -0.599 174.236 174.700 0.226 0.000 0.982 180 T CA -0.603 61.603 62.100 0.177 0.000 0.978 180 T CB 0.570 69.496 68.868 0.096 0.000 0.930 180 T HN 0.785 nan 8.240 nan 0.000 0.447 181 H N 3.806 122.970 119.070 0.158 0.000 2.552 181 H HA 0.607 5.164 4.556 0.001 0.000 0.311 181 H C -0.563 174.799 175.328 0.057 0.000 1.071 181 H CA -0.772 55.339 56.048 0.105 0.000 1.307 181 H CB 0.467 30.311 29.762 0.137 0.000 1.416 181 H HN 0.617 nan 8.280 nan 0.000 0.464 182 I N 4.611 125.195 120.570 0.023 0.000 2.418 182 I HA 0.131 4.301 4.170 0.001 0.000 0.287 182 I C -0.108 176.045 176.117 0.061 0.000 1.008 182 I CA -0.585 60.801 61.300 0.145 0.000 1.104 182 I CB 2.014 40.134 38.000 0.200 0.000 1.264 182 I HN 0.540 nan 8.210 nan 0.000 0.438 183 T N 7.341 122.016 114.554 0.201 0.000 2.767 183 T HA 0.647 4.998 4.350 0.001 0.000 0.284 183 T C -0.483 174.291 174.700 0.124 0.000 0.973 183 T CA -0.485 61.700 62.100 0.140 0.000 0.996 183 T CB 0.276 69.274 68.868 0.216 0.000 0.927 183 T HN 0.417 nan 8.240 nan 0.000 0.456 184 I N 2.718 123.336 120.570 0.080 0.000 2.498 184 I HA 0.766 4.936 4.170 0.001 0.000 0.301 184 I C -0.061 176.102 176.117 0.076 0.000 0.984 184 I CA -0.457 60.892 61.300 0.082 0.000 1.204 184 I CB 2.170 40.184 38.000 0.025 0.000 1.362 184 I HN 0.507 nan 8.210 nan 0.000 0.471 185 T N 6.792 121.414 114.554 0.113 0.000 2.881 185 T HA 0.662 5.012 4.350 0.001 0.000 0.291 185 T C -0.597 174.193 174.700 0.149 0.000 0.990 185 T CA -0.649 61.512 62.100 0.102 0.000 0.976 185 T CB 0.475 69.387 68.868 0.073 0.000 0.970 185 T HN 0.658 nan 8.240 nan 0.000 0.438 186 I N 3.143 123.771 120.570 0.097 0.000 2.365 186 I HA 0.730 4.901 4.170 0.001 0.000 0.291 186 I C 0.173 176.352 176.117 0.102 0.000 1.004 186 I CA -0.386 60.977 61.300 0.104 0.000 1.311 186 I CB 1.341 39.369 38.000 0.046 0.000 1.401 186 I HN 0.509 nan 8.210 nan 0.000 0.491 187 D N 3.018 123.512 120.400 0.155 0.000 2.954 187 D HA 0.127 4.767 4.640 0.001 0.000 0.137 187 D C 0.730 177.102 176.300 0.120 0.000 1.293 187 D CA 0.234 54.302 54.000 0.113 0.000 1.560 187 D CB 0.269 41.111 40.800 0.070 0.000 1.654 187 D HN 0.611 nan 8.370 nan 0.000 0.193 188 D N -0.563 119.939 120.400 0.171 0.000 2.162 188 D HA 0.125 4.765 4.640 0.001 0.000 0.203 188 D C 0.263 176.632 176.300 0.114 0.000 0.967 188 D CA 1.213 55.290 54.000 0.129 0.000 0.840 188 D CB 0.384 41.264 40.800 0.134 0.000 0.972 188 D HN 0.053 nan 8.370 nan 0.000 0.482 189 Q N -0.769 119.137 119.800 0.178 0.000 3.022 189 Q HA 0.535 4.876 4.340 0.001 0.000 0.313 189 Q C -1.083 174.894 176.000 -0.039 0.000 1.018 189 Q CA -0.944 54.843 55.803 -0.028 0.000 0.799 189 Q CB 1.527 30.122 28.738 -0.239 0.000 1.498 189 Q HN 0.045 nan 8.270 nan 0.000 0.494 190 I N -1.104 119.355 120.570 -0.185 0.000 2.395 190 I HA 0.396 4.566 4.170 0.001 0.000 0.289 190 I C -1.061 174.881 176.117 -0.291 0.000 1.023 190 I CA -0.262 60.967 61.300 -0.118 0.000 1.350 190 I CB 0.248 38.195 38.000 -0.090 0.000 1.409 190 I HN 0.317 nan 8.210 nan 0.000 0.507 191 Y N 4.957 125.271 120.300 0.024 0.000 2.426 191 Y HA 0.740 5.290 4.550 0.001 0.000 0.325 191 Y C 0.171 176.104 175.900 0.054 0.000 0.989 191 Y CA -0.798 57.324 58.100 0.036 0.000 1.284 191 Y CB 1.662 40.138 38.460 0.026 0.000 1.104 191 Y HN 0.841 nan 8.280 nan 0.000 0.481 192 A N 2.249 125.171 122.820 0.170 0.000 2.305 192 A HA 0.783 5.103 4.320 0.001 0.000 0.322 192 A C -0.325 177.356 177.584 0.162 0.000 1.187 192 A CA -0.598 51.546 52.037 0.178 0.000 0.825 192 A CB 0.604 19.743 19.000 0.232 0.000 1.164 192 A HN 0.639 nan 8.150 nan 0.000 0.498 193 S N 1.518 117.312 115.700 0.156 0.000 2.647 193 S HA 0.511 4.981 4.470 0.001 0.000 0.300 193 S C -0.675 174.010 174.600 0.142 0.000 1.129 193 S CA -0.623 57.655 58.200 0.130 0.000 1.029 193 S CB 1.050 64.314 63.200 0.106 0.000 1.007 193 S HN 0.740 nan 8.310 nan 0.000 0.484 194 V N 5.905 125.896 119.914 0.128 0.000 2.421 194 V HA 0.170 4.291 4.120 0.001 0.000 0.271 194 V C 1.437 177.601 176.094 0.117 0.000 1.031 194 V CA -0.143 62.237 62.300 0.132 0.000 1.032 194 V CB -0.404 31.488 31.823 0.115 0.000 1.009 194 V HN 0.827 nan 8.190 nan 0.000 0.477 195 R N 3.105 123.691 120.500 0.143 0.000 1.895 195 R HA 0.152 4.493 4.340 0.001 0.000 0.164 195 R C 1.124 177.467 176.300 0.071 0.000 1.151 195 R CA 0.866 57.007 56.100 0.068 0.000 1.395 195 R CB -0.448 29.822 30.300 -0.051 0.000 0.735 195 R HN 0.740 nan 8.270 nan 0.000 0.568 196 S N 1.097 116.852 115.700 0.091 0.000 2.632 196 S HA 0.531 5.002 4.470 0.001 0.000 0.271 196 S C 0.355 175.032 174.600 0.128 0.000 1.260 196 S CA -0.791 57.469 58.200 0.100 0.000 1.010 196 S CB 1.109 64.372 63.200 0.104 0.000 0.965 196 S HN 0.437 nan 8.310 nan 0.000 0.534 197 I N -0.065 120.557 120.570 0.087 0.000 2.534 197 I HA 0.608 4.779 4.170 0.001 0.000 0.288 197 I C 0.438 176.582 176.117 0.045 0.000 1.077 197 I CA 0.015 61.356 61.300 0.068 0.000 1.051 197 I CB 1.034 39.056 38.000 0.037 0.000 1.234 197 I HN 1.129 nan 8.210 nan 0.000 0.425 198 G N 5.180 114.010 108.800 0.050 0.000 2.160 198 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 198 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 198 G C -0.099 174.830 174.900 0.048 0.000 1.022 198 G CA 0.094 45.212 45.100 0.030 0.000 0.741 198 G HN 0.714 nan 8.290 nan 0.000 0.508 199 V N 2.685 122.652 119.914 0.088 0.000 2.425 199 V HA 0.305 4.425 4.120 0.001 0.000 0.276 199 V C -0.652 175.502 176.094 0.100 0.000 1.017 199 V CA -0.449 61.913 62.300 0.103 0.000 1.062 199 V CB 0.733 32.650 31.823 0.157 0.000 0.997 199 V HN 0.368 nan 8.190 nan 0.000 0.476 200 P HA 0.523 nan 4.420 nan 0.000 0.279 200 P C -1.302 176.047 177.300 0.081 0.000 1.276 200 P CA -0.726 62.410 63.100 0.060 0.000 0.801 200 P CB 1.274 32.995 31.700 0.035 0.000 1.127 201 L N 0.569 121.835 121.223 0.072 0.000 2.441 201 L HA 0.386 4.727 4.340 0.001 0.000 0.270 201 L C 0.383 177.286 176.870 0.054 0.000 0.973 201 L CA -0.593 54.297 54.840 0.082 0.000 0.842 201 L CB 1.284 43.413 42.059 0.116 0.000 1.239 201 L HN 0.270 nan 8.230 nan 0.000 0.406 202 V N 0.489 120.430 119.914 0.045 0.000 0.691 202 V HA -0.346 3.775 4.120 0.001 0.000 0.092 202 V C 0.614 176.722 176.094 0.022 0.000 0.768 202 V CA 0.815 63.134 62.300 0.031 0.000 3.097 202 V CB -1.066 30.775 31.823 0.030 0.000 0.181 202 V HN 0.826 nan 8.190 nan 0.000 0.062 203 E N 0.000 120.210 120.200 0.016 0.000 2.725 203 E HA 0.000 4.350 4.350 0.001 0.000 0.291 203 E CA 0.000 56.406 56.400 0.010 0.000 0.976 203 E CB 0.000 29.705 29.700 0.008 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440