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 1fzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG XDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAEYYRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.730 174.900 -0.284 0.000 0.946 1 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 2 P HA 0.342 nan 4.420 nan 0.000 0.274 2 P C -1.125 175.849 177.300 -0.544 0.000 1.237 2 P CA 0.159 63.101 63.100 -0.265 0.000 0.793 2 P CB 1.100 32.729 31.700 -0.119 0.000 0.977 3 H N -0.855 118.237 119.070 0.036 0.000 2.928 3 H HA 0.500 5.056 4.556 -0.001 0.000 0.371 3 H C -0.415 174.963 175.328 0.083 0.000 1.186 3 H CA -0.540 55.541 56.048 0.055 0.000 1.134 3 H CB 2.246 32.032 29.762 0.040 0.000 1.824 3 H HN 0.380 nan 8.280 nan 0.000 0.554 4 S N 1.110 116.953 115.700 0.239 0.000 2.599 4 S HA 0.443 4.913 4.470 -0.001 0.000 0.287 4 S C -1.172 173.572 174.600 0.239 0.000 1.105 4 S CA -0.706 57.629 58.200 0.224 0.000 0.899 4 S CB 2.358 65.702 63.200 0.240 0.000 1.100 4 S HN 0.380 nan 8.310 nan 0.000 0.482 5 L N 2.512 123.880 121.223 0.242 0.000 2.372 5 L HA 0.664 5.004 4.340 -0.001 0.000 0.274 5 L C -0.984 176.062 176.870 0.294 0.000 0.988 5 L CA -0.107 54.900 54.840 0.278 0.000 0.833 5 L CB 0.949 43.211 42.059 0.338 0.000 1.236 5 L HN 0.678 nan 8.230 nan 0.000 0.410 6 R N 4.165 124.831 120.500 0.277 0.000 2.744 6 R HA 0.587 4.927 4.340 -0.001 0.000 0.279 6 R C -1.766 174.589 176.300 0.092 0.000 0.977 6 R CA -0.719 55.526 56.100 0.242 0.000 0.906 6 R CB 2.296 32.736 30.300 0.234 0.000 1.197 6 R HN 0.512 nan 8.270 nan 0.000 0.463 7 Y N 1.366 121.787 120.300 0.202 0.000 2.338 7 Y HA 0.394 4.944 4.550 -0.001 0.000 0.333 7 Y C -0.789 175.119 175.900 0.013 0.000 0.968 7 Y CA -0.621 57.614 58.100 0.226 0.000 1.123 7 Y CB 1.385 39.978 38.460 0.222 0.000 1.165 7 Y HN 0.408 nan 8.280 nan 0.000 0.452 8 F N 3.288 123.412 119.950 0.290 0.000 2.385 8 F HA 0.575 5.101 4.527 -0.001 0.000 0.360 8 F C -0.309 175.530 175.800 0.065 0.000 1.122 8 F CA -0.963 57.138 58.000 0.168 0.000 1.090 8 F CB 0.983 40.082 39.000 0.166 0.000 1.150 8 F HN 0.070 nan 8.300 nan 0.000 0.472 9 V N 2.679 122.648 119.914 0.091 0.000 2.555 9 V HA 0.652 4.771 4.120 -0.001 0.000 0.302 9 V C -0.337 175.637 176.094 -0.200 0.000 1.038 9 V CA -0.577 61.643 62.300 -0.134 0.000 0.887 9 V CB 2.178 33.865 31.823 -0.225 0.000 0.991 9 V HN 0.769 nan 8.190 nan 0.000 0.434 10 T N 3.197 117.557 114.554 -0.323 0.000 2.921 10 T HA 0.751 5.100 4.350 -0.001 0.000 0.297 10 T C -0.514 174.048 174.700 -0.230 0.000 1.013 10 T CA -0.431 61.544 62.100 -0.210 0.000 0.990 10 T CB 1.764 70.572 68.868 -0.099 0.000 1.023 10 T HN 0.949 nan 8.240 nan 0.000 0.447 11 A N 2.546 125.331 122.820 -0.059 0.000 2.330 11 A HA 0.802 5.121 4.320 -0.001 0.000 0.313 11 A C -0.838 176.825 177.584 0.131 0.000 1.124 11 A CA -0.685 51.424 52.037 0.121 0.000 0.774 11 A CB 1.012 20.179 19.000 0.278 0.000 1.198 11 A HN 0.695 nan 8.150 nan 0.000 0.465 12 V N 2.909 122.891 119.914 0.115 0.000 2.443 12 V HA 0.449 4.569 4.120 -0.001 0.000 0.293 12 V C 0.492 176.643 176.094 0.096 0.000 1.021 12 V CA -0.458 61.896 62.300 0.090 0.000 0.848 12 V CB 1.527 33.373 31.823 0.038 0.000 0.998 12 V HN 1.083 nan 8.190 nan 0.000 0.424 13 S N 4.866 120.633 115.700 0.112 0.000 2.603 13 S HA 0.645 5.114 4.470 -0.001 0.000 0.268 13 S C 0.099 174.735 174.600 0.060 0.000 1.317 13 S CA -0.732 57.529 58.200 0.102 0.000 1.012 13 S CB 0.725 64.008 63.200 0.139 0.000 0.926 13 S HN 0.917 nan 8.310 nan 0.000 0.539 14 R N -0.372 120.159 120.500 0.052 0.000 2.837 14 R HA 0.327 4.667 4.340 -0.001 0.000 0.245 14 R C -3.302 173.016 176.300 0.031 0.000 1.712 14 R CA -1.497 54.620 56.100 0.029 0.000 1.539 14 R CB 0.126 30.438 30.300 0.020 0.000 1.490 14 R HN 0.402 nan 8.270 nan 0.000 0.667 15 P HA -0.043 nan 4.420 nan 0.000 0.262 15 P C 0.854 178.167 177.300 0.023 0.000 1.182 15 P CA 1.770 64.891 63.100 0.035 0.000 0.761 15 P CB 0.925 32.651 31.700 0.043 0.000 0.795 16 G N 2.663 111.476 108.800 0.021 0.000 2.199 16 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 16 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 16 G C 0.422 175.329 174.900 0.012 0.000 0.982 16 G CA 0.166 45.275 45.100 0.015 0.000 0.632 16 G HN 0.514 nan 8.290 nan 0.000 0.529 17 L N 0.343 121.575 121.223 0.015 0.000 3.122 17 L HA 0.565 4.904 4.340 -0.001 0.000 0.274 17 L C 1.369 178.249 176.870 0.016 0.000 1.222 17 L CA 0.207 55.054 54.840 0.012 0.000 1.028 17 L CB 0.157 42.221 42.059 0.008 0.000 1.386 17 L HN 1.140 nan 8.230 nan 0.000 0.578 18 G N 0.339 109.151 108.800 0.020 0.000 2.472 18 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.205 18 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.205 18 G C -0.649 174.271 174.900 0.033 0.000 1.270 18 G CA -0.848 44.266 45.100 0.024 0.000 0.974 18 G HN 0.052 nan 8.290 nan 0.000 0.542 19 E N 1.183 121.406 120.200 0.038 0.000 2.392 19 E HA 0.410 4.759 4.350 -0.001 0.000 0.259 19 E C -2.015 174.624 176.600 0.065 0.000 1.108 19 E CA -1.170 55.261 56.400 0.051 0.000 0.916 19 E CB 0.177 29.910 29.700 0.054 0.000 0.989 19 E HN 0.260 nan 8.360 nan 0.000 0.432 20 P HA 0.038 nan 4.420 nan 0.000 0.268 20 P C -0.225 177.146 177.300 0.119 0.000 1.208 20 P CA 0.151 63.315 63.100 0.106 0.000 0.777 20 P CB 0.485 32.269 31.700 0.141 0.000 0.875 21 R N 2.114 122.676 120.500 0.103 0.000 2.308 21 R HA 0.334 4.673 4.340 -0.001 0.000 0.305 21 R C -1.308 175.085 176.300 0.154 0.000 1.053 21 R CA -0.411 55.745 56.100 0.094 0.000 0.957 21 R CB 0.159 30.479 30.300 0.033 0.000 1.022 21 R HN 0.460 nan 8.270 nan 0.000 0.461 22 Y N 5.170 125.498 120.300 0.047 0.000 2.376 22 Y HA 0.428 4.978 4.550 -0.001 0.000 0.340 22 Y C -1.066 174.885 175.900 0.086 0.000 0.965 22 Y CA -0.904 57.236 58.100 0.066 0.000 1.078 22 Y CB 1.578 40.124 38.460 0.145 0.000 1.193 22 Y HN 0.657 nan 8.280 nan 0.000 0.452 23 M N 5.253 124.479 119.600 -0.624 0.000 2.433 23 M HA 0.508 4.988 4.480 -0.001 0.000 0.290 23 M C -2.113 173.899 176.300 -0.479 0.000 1.173 23 M CA -0.300 54.768 55.300 -0.387 0.000 0.905 23 M CB 2.191 34.665 32.600 -0.210 0.000 1.692 23 M HN 0.782 nan 8.290 nan 0.000 0.462 24 E N 2.911 122.995 120.200 -0.193 0.000 2.234 24 E HA 0.629 4.979 4.350 -0.001 0.000 0.266 24 E C -1.656 174.944 176.600 -0.001 0.000 0.877 24 E CA -0.895 55.477 56.400 -0.047 0.000 0.758 24 E CB 3.079 32.850 29.700 0.119 0.000 1.170 24 E HN 0.493 nan 8.360 nan 0.000 0.415 25 V N 1.727 121.712 119.914 0.119 0.000 2.577 25 V HA 0.585 4.705 4.120 -0.001 0.000 0.303 25 V C 0.134 176.312 176.094 0.141 0.000 1.042 25 V CA -0.815 61.512 62.300 0.045 0.000 0.872 25 V CB 1.946 33.807 31.823 0.064 0.000 0.998 25 V HN 0.765 nan 8.190 nan 0.000 0.423 26 G N 2.985 111.688 108.800 -0.162 0.000 2.388 26 G HA2 0.690 4.649 3.960 -0.001 0.000 0.330 26 G HA3 0.690 4.649 3.960 -0.001 0.000 0.330 26 G C -1.731 173.132 174.900 -0.061 0.000 1.142 26 G CA -0.337 44.601 45.100 -0.270 0.000 0.908 26 G HN 0.462 nan 8.290 nan 0.000 0.473 27 Y N 0.272 120.807 120.300 0.391 0.000 2.462 27 Y HA 0.497 5.047 4.550 -0.001 0.000 0.346 27 Y C -0.141 175.970 175.900 0.351 0.000 0.976 27 Y CA -0.876 57.527 58.100 0.505 0.000 1.044 27 Y CB 2.839 41.543 38.460 0.408 0.000 1.230 27 Y HN 0.347 nan 8.280 nan 0.000 0.455 28 V N 4.226 124.354 119.914 0.357 0.000 2.357 28 V HA 0.299 4.419 4.120 -0.001 0.000 0.284 28 V C -0.272 176.020 176.094 0.330 0.000 1.018 28 V CA -0.647 61.743 62.300 0.152 0.000 0.841 28 V CB 0.697 32.467 31.823 -0.088 0.000 0.991 28 V HN 0.970 nan 8.190 nan 0.000 0.437 29 D N 3.313 123.902 120.400 0.315 0.000 3.685 29 D HA -0.229 4.410 4.640 -0.001 0.000 0.152 29 D C 0.601 177.103 176.300 0.337 0.000 0.966 29 D CA 1.760 55.937 54.000 0.295 0.000 1.085 29 D CB -0.323 40.667 40.800 0.317 0.000 0.521 29 D HN 0.698 nan 8.370 nan 0.000 0.543 30 D N 0.596 121.212 120.400 0.360 0.000 2.342 30 D HA 0.106 4.746 4.640 -0.001 0.000 0.221 30 D C -0.142 176.608 176.300 0.750 0.000 1.101 30 D CA 0.452 54.706 54.000 0.424 0.000 0.837 30 D CB 0.188 41.088 40.800 0.167 0.000 0.938 30 D HN 0.062 nan 8.370 nan 0.000 0.508 31 T N 0.973 115.957 114.554 0.717 0.000 2.758 31 T HA 0.140 4.489 4.350 -0.001 0.000 0.285 31 T C 0.121 175.117 174.700 0.494 0.000 0.981 31 T CA -0.564 61.898 62.100 0.604 0.000 0.965 31 T CB 2.365 71.540 68.868 0.513 0.000 0.927 31 T HN -0.018 nan 8.240 nan 0.000 0.448 32 E N 2.441 122.763 120.200 0.203 0.000 2.344 32 E HA 0.187 4.536 4.350 -0.001 0.000 0.270 32 E C -0.143 176.443 176.600 -0.023 0.000 1.021 32 E CA -0.183 56.023 56.400 -0.323 0.000 0.887 32 E CB 0.337 29.796 29.700 -0.402 0.000 0.997 32 E HN 0.702 nan 8.360 nan 0.000 0.429 33 F N 3.554 123.333 119.950 -0.286 0.000 2.876 33 F HA 0.237 4.764 4.527 -0.001 0.000 0.344 33 F C -0.666 175.002 175.800 -0.220 0.000 1.029 33 F CA -0.288 57.529 58.000 -0.306 0.000 1.154 33 F CB 0.250 39.055 39.000 -0.326 0.000 1.040 33 F HN 0.129 nan 8.300 nan 0.000 0.576 34 V N -0.426 118.976 119.914 -0.855 0.000 3.147 34 V HA 0.763 4.883 4.120 -0.001 0.000 0.306 34 V C -1.031 174.804 176.094 -0.433 0.000 1.209 34 V CA -1.127 60.861 62.300 -0.519 0.000 1.023 34 V CB 1.920 33.512 31.823 -0.385 0.000 1.059 34 V HN 0.511 nan 8.190 nan 0.000 0.435 35 R N 1.880 122.131 120.500 -0.414 0.000 2.643 35 R HA 0.710 5.049 4.340 -0.001 0.000 0.269 35 R C -2.641 173.359 176.300 -0.500 0.000 1.037 35 R CA -0.562 55.285 56.100 -0.421 0.000 0.894 35 R CB 2.436 32.562 30.300 -0.289 0.000 1.238 35 R HN 0.918 nan 8.270 nan 0.000 0.459 36 F N 2.970 122.588 119.950 -0.552 0.000 2.539 36 F HA 0.431 4.958 4.527 -0.001 0.000 0.318 36 F C -1.493 174.193 175.800 -0.190 0.000 1.135 36 F CA -0.589 57.193 58.000 -0.363 0.000 0.915 36 F CB 1.888 40.720 39.000 -0.279 0.000 1.176 36 F HN 0.474 nan 8.300 nan 0.000 0.440 37 D N 2.957 122.865 120.400 -0.820 0.000 2.542 37 D HA 0.169 4.808 4.640 -0.001 0.000 0.252 37 D C 0.564 176.481 176.300 -0.640 0.000 1.222 37 D CA -0.036 53.644 54.000 -0.534 0.000 0.895 37 D CB 2.007 42.613 40.800 -0.322 0.000 1.207 37 D HN 0.522 nan 8.370 nan 0.000 0.558 38 S N 2.372 117.854 115.700 -0.362 0.000 2.469 38 S HA -0.140 4.329 4.470 -0.001 0.000 0.238 38 S C 0.926 175.460 174.600 -0.110 0.000 0.998 38 S CA 0.732 58.842 58.200 -0.151 0.000 0.957 38 S CB 0.109 63.411 63.200 0.169 0.000 0.764 38 S HN 0.336 nan 8.310 nan 0.000 0.514 39 D N 1.812 122.137 120.400 -0.125 0.000 2.340 39 D HA 0.441 5.080 4.640 -0.001 0.000 0.220 39 D C 0.874 177.110 176.300 -0.106 0.000 1.039 39 D CA 0.422 54.370 54.000 -0.086 0.000 0.866 39 D CB 0.175 40.935 40.800 -0.066 0.000 0.913 39 D HN 0.608 nan 8.370 nan 0.000 0.523 40 A N 0.466 123.190 122.820 -0.160 0.000 2.386 40 A HA 0.094 4.414 4.320 -0.001 0.000 0.246 40 A C 1.312 178.836 177.584 -0.100 0.000 1.089 40 A CA -0.154 51.797 52.037 -0.144 0.000 0.790 40 A CB 0.447 19.329 19.000 -0.196 0.000 1.042 40 A HN -0.067 nan 8.150 nan 0.000 0.497 41 E N 0.597 120.750 120.200 -0.079 0.000 2.085 41 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 41 E C 0.003 176.578 176.600 -0.042 0.000 0.994 41 E CA 1.685 58.053 56.400 -0.052 0.000 0.801 41 E CB 0.024 29.697 29.700 -0.046 0.000 0.743 41 E HN 0.555 nan 8.360 nan 0.000 0.453 42 N N 0.600 119.270 118.700 -0.049 0.000 2.727 42 N HA 0.190 4.930 4.740 -0.001 0.000 0.252 42 N C -2.788 172.701 175.510 -0.035 0.000 1.283 42 N CA -1.182 51.855 53.050 -0.023 0.000 0.782 42 N CB 1.489 39.970 38.487 -0.010 0.000 1.199 42 N HN -0.082 nan 8.380 nan 0.000 0.520 43 P HA 0.017 nan 4.420 nan 0.000 0.256 43 P C -0.263 177.088 177.300 0.084 0.000 1.173 43 P CA 0.753 63.762 63.100 -0.151 0.000 0.768 43 P CB 0.563 32.179 31.700 -0.141 0.000 0.758 44 R N 2.129 122.663 120.500 0.058 0.000 2.680 44 R HA 0.327 4.666 4.340 -0.001 0.000 0.269 44 R C -1.007 175.530 176.300 0.396 0.000 1.026 44 R CA -0.928 55.365 56.100 0.322 0.000 0.889 44 R CB 1.391 31.794 30.300 0.172 0.000 1.241 44 R HN 0.328 nan 8.270 nan 0.000 0.463 45 Y N 1.511 122.085 120.300 0.455 0.000 2.425 45 Y HA 0.069 4.619 4.550 -0.001 0.000 0.331 45 Y C 0.145 176.218 175.900 0.289 0.000 1.157 45 Y CA 1.038 59.405 58.100 0.445 0.000 1.372 45 Y CB 0.817 39.545 38.460 0.447 0.000 1.253 45 Y HN 0.340 nan 8.280 nan 0.000 0.536 46 E N 6.311 126.576 120.200 0.107 0.000 2.317 46 E HA 0.315 4.664 4.350 -0.001 0.000 0.270 46 E C -2.743 173.741 176.600 -0.194 0.000 0.885 46 E CA -2.444 53.839 56.400 -0.196 0.000 0.760 46 E CB 2.013 31.578 29.700 -0.224 0.000 1.227 46 E HN 0.320 nan 8.360 nan 0.000 0.434 47 P HA 0.160 nan 4.420 nan 0.000 0.275 47 P C -0.197 176.965 177.300 -0.231 0.000 1.227 47 P CA -0.321 62.652 63.100 -0.213 0.000 0.781 47 P CB 1.202 32.711 31.700 -0.319 0.000 0.906 48 R N 0.804 121.166 120.500 -0.230 0.000 2.487 48 R HA 0.411 4.750 4.340 -0.001 0.000 0.272 48 R C 0.382 176.546 176.300 -0.227 0.000 0.928 48 R CA -0.142 55.823 56.100 -0.225 0.000 1.077 48 R CB 0.636 30.792 30.300 -0.240 0.000 1.265 48 R HN 0.538 nan 8.270 nan 0.000 0.537 49 A N 0.655 123.272 122.820 -0.339 0.000 2.365 49 A HA 0.522 4.842 4.320 -0.001 0.000 0.318 49 A C 0.797 178.082 177.584 -0.498 0.000 1.091 49 A CA -0.573 51.185 52.037 -0.465 0.000 0.763 49 A CB 2.058 20.556 19.000 -0.837 0.000 1.248 49 A HN -0.027 nan 8.150 nan 0.000 0.442 50 R N 1.540 121.867 120.500 -0.287 0.000 2.091 50 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 50 R C 1.661 177.922 176.300 -0.064 0.000 1.136 50 R CA 2.846 58.872 56.100 -0.123 0.000 0.959 50 R CB -0.328 29.975 30.300 0.005 0.000 0.856 50 R HN 0.936 nan 8.270 nan 0.000 0.437 51 W N -1.345 119.995 121.300 0.067 0.000 2.611 51 W HA -0.035 4.625 4.660 -0.001 0.000 0.251 51 W C 0.592 177.188 176.519 0.127 0.000 1.265 51 W CA 0.029 57.423 57.345 0.082 0.000 1.295 51 W CB -0.688 28.812 29.460 0.067 0.000 1.129 51 W HN 0.014 nan 8.180 nan 0.000 0.630 52 M N 2.218 121.706 119.600 -0.187 0.000 2.686 52 M HA -0.085 4.394 4.480 -0.001 0.000 0.246 52 M C 1.853 178.284 176.300 0.218 0.000 1.096 52 M CA 0.948 56.263 55.300 0.025 0.000 1.076 52 M CB -1.160 31.413 32.600 -0.046 0.000 1.504 52 M HN 0.317 nan 8.290 nan 0.000 0.524 53 E N -0.564 119.722 120.200 0.143 0.000 2.418 53 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 53 E C 1.234 177.951 176.600 0.194 0.000 1.026 53 E CA 0.630 57.120 56.400 0.150 0.000 0.862 53 E CB -0.247 29.504 29.700 0.084 0.000 0.799 53 E HN 0.566 nan 8.360 nan 0.000 0.518 54 Q N 0.450 120.378 119.800 0.212 0.000 2.451 54 Q HA 0.033 4.372 4.340 -0.001 0.000 0.206 54 Q C -0.038 176.066 176.000 0.174 0.000 0.947 54 Q CA 0.356 56.273 55.803 0.191 0.000 0.937 54 Q CB 0.347 29.210 28.738 0.208 0.000 1.025 54 Q HN 0.235 nan 8.270 nan 0.000 0.511 55 E N 0.488 120.791 120.200 0.170 0.000 2.266 55 E HA 0.274 4.624 4.350 -0.001 0.000 0.277 55 E C 0.077 176.799 176.600 0.202 0.000 1.018 55 E CA -0.155 56.283 56.400 0.063 0.000 0.840 55 E CB 1.229 30.659 29.700 -0.450 0.000 1.082 55 E HN 0.180 nan 8.360 nan 0.000 0.395 56 G N 2.169 111.078 108.800 0.182 0.000 2.616 56 G HA2 0.157 4.117 3.960 -0.001 0.000 0.268 56 G HA3 0.157 4.117 3.960 -0.001 0.000 0.268 56 G C -1.415 173.667 174.900 0.303 0.000 1.213 56 G CA -0.877 44.357 45.100 0.224 0.000 0.926 56 G HN 0.320 nan 8.290 nan 0.000 0.523 57 P HA -0.093 nan 4.420 nan 0.000 0.221 57 P C 1.059 178.521 177.300 0.270 0.000 1.145 57 P CA 1.162 64.478 63.100 0.361 0.000 0.795 57 P CB 0.324 32.164 31.700 0.233 0.000 0.775 58 E N -1.159 119.147 120.200 0.177 0.000 2.106 58 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 58 E C 2.089 178.713 176.600 0.040 0.000 0.984 58 E CA 0.746 57.209 56.400 0.105 0.000 0.806 58 E CB -0.609 29.146 29.700 0.092 0.000 0.750 58 E HN 0.270 nan 8.360 nan 0.000 0.458 59 Y N 0.196 120.414 120.300 -0.137 0.000 2.097 59 Y HA -0.287 4.263 4.550 -0.001 0.000 0.282 59 Y C 1.687 177.323 175.900 -0.439 0.000 1.152 59 Y CA 1.879 59.753 58.100 -0.378 0.000 1.136 59 Y CB -0.500 37.610 38.460 -0.584 0.000 0.975 59 Y HN 0.065 nan 8.280 nan 0.000 0.498 60 W N 0.360 121.827 121.300 0.278 0.000 2.358 60 W HA -0.157 4.503 4.660 -0.001 0.000 0.303 60 W C 2.484 179.032 176.519 0.048 0.000 1.208 60 W CA 1.250 58.707 57.345 0.185 0.000 1.274 60 W CB -0.572 29.016 29.460 0.212 0.000 1.138 60 W HN 0.111 nan 8.180 nan 0.000 0.515 61 E N 0.949 121.272 120.200 0.205 0.000 2.051 61 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 61 E C 2.054 178.643 176.600 -0.018 0.000 0.991 61 E CA 1.563 58.027 56.400 0.107 0.000 0.799 61 E CB -0.215 29.539 29.700 0.090 0.000 0.748 61 E HN 0.153 nan 8.360 nan 0.000 0.449 62 R N 0.114 120.541 120.500 -0.121 0.000 2.092 62 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 62 R C 2.200 178.299 176.300 -0.335 0.000 1.119 62 R CA 1.304 57.273 56.100 -0.217 0.000 0.970 62 R CB -0.190 29.951 30.300 -0.265 0.000 0.864 62 R HN 0.184 nan 8.270 nan 0.000 0.440 63 E N 0.023 119.930 120.200 -0.488 0.000 2.152 63 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 63 E C 1.938 178.276 176.600 -0.437 0.000 0.983 63 E CA 1.233 57.207 56.400 -0.709 0.000 0.818 63 E CB -0.135 28.883 29.700 -1.136 0.000 0.758 63 E HN 0.268 nan 8.360 nan 0.000 0.467 64 T N 1.701 116.198 114.554 -0.094 0.000 2.777 64 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 64 T C 1.908 176.568 174.700 -0.066 0.000 1.040 64 T CA 1.128 63.276 62.100 0.081 0.000 1.141 64 T CB -0.074 68.930 68.868 0.226 0.000 0.868 64 T HN 0.226 nan 8.240 nan 0.000 0.444 65 Q N 0.583 120.331 119.800 -0.087 0.000 2.119 65 Q HA -0.064 4.275 4.340 -0.001 0.000 0.201 65 Q C 2.375 178.282 176.000 -0.156 0.000 0.972 65 Q CA 1.078 56.824 55.803 -0.096 0.000 0.847 65 Q CB -0.140 28.551 28.738 -0.079 0.000 0.903 65 Q HN 0.420 nan 8.270 nan 0.000 0.433 66 K N 0.667 120.938 120.400 -0.216 0.000 2.057 66 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 66 K C 2.053 178.513 176.600 -0.234 0.000 1.049 66 K CA 1.100 57.249 56.287 -0.230 0.000 0.931 66 K CB -0.103 32.218 32.500 -0.299 0.000 0.714 66 K HN 0.160 nan 8.250 nan 0.000 0.440 67 A N 1.513 124.147 122.820 -0.310 0.000 1.902 67 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 67 A C 1.908 179.203 177.584 -0.481 0.000 1.181 67 A CA 1.622 53.397 52.037 -0.437 0.000 0.623 67 A CB -0.342 18.113 19.000 -0.908 0.000 0.818 67 A HN 0.304 nan 8.150 nan 0.000 0.443 68 K N -0.788 119.391 120.400 -0.369 0.000 2.147 68 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 68 K C 2.022 178.529 176.600 -0.155 0.000 1.049 68 K CA 0.944 57.127 56.287 -0.173 0.000 0.936 68 K CB -0.314 32.163 32.500 -0.038 0.000 0.722 68 K HN 0.486 nan 8.250 nan 0.000 0.446 69 G N 1.192 109.897 108.800 -0.158 0.000 2.394 69 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 69 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 69 G C 1.313 176.126 174.900 -0.146 0.000 1.165 69 G CA 0.372 45.394 45.100 -0.130 0.000 0.784 69 G HN 0.175 nan 8.290 nan 0.000 0.535 70 N N 0.631 119.234 118.700 -0.161 0.000 2.120 70 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 70 N C 2.022 177.361 175.510 -0.286 0.000 1.024 70 N CA 1.179 54.178 53.050 -0.086 0.000 0.852 70 N CB -0.328 38.197 38.487 0.064 0.000 1.003 70 N HN 0.587 nan 8.380 nan 0.000 0.424 71 E N 0.632 120.436 120.200 -0.660 0.000 2.058 71 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 71 E C 1.464 177.908 176.600 -0.261 0.000 0.997 71 E CA 1.050 56.966 56.400 -0.807 0.000 0.801 71 E CB 0.187 29.653 29.700 -0.390 0.000 0.746 71 E HN 0.254 nan 8.360 nan 0.000 0.450 72 Q N 0.141 119.847 119.800 -0.157 0.000 2.119 72 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 72 Q C 2.468 178.421 176.000 -0.077 0.000 0.972 72 Q CA 1.671 57.426 55.803 -0.081 0.000 0.847 72 Q CB -0.366 28.332 28.738 -0.068 0.000 0.903 72 Q HN 0.377 nan 8.270 nan 0.000 0.433 73 S N -0.297 115.338 115.700 -0.108 0.000 2.383 73 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 73 S C 1.894 176.374 174.600 -0.200 0.000 1.026 73 S CA 0.684 58.789 58.200 -0.158 0.000 0.981 73 S CB -0.583 62.494 63.200 -0.205 0.000 0.818 73 S HN 0.215 nan 8.310 nan 0.000 0.472 74 F N 2.116 122.011 119.950 -0.092 0.000 2.259 74 F HA 0.197 4.724 4.527 -0.001 0.000 0.298 74 F C 2.812 178.610 175.800 -0.004 0.000 1.088 74 F CA 0.980 58.975 58.000 -0.008 0.000 1.358 74 F CB -0.255 38.782 39.000 0.062 0.000 1.040 74 F HN 0.138 nan 8.300 nan 0.000 0.505 75 R N 0.285 120.853 120.500 0.115 0.000 2.105 75 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 75 R C 1.996 178.305 176.300 0.015 0.000 1.135 75 R CA 1.627 57.770 56.100 0.072 0.000 0.967 75 R CB -0.474 29.849 30.300 0.038 0.000 0.861 75 R HN 0.179 nan 8.270 nan 0.000 0.442 76 V N 1.425 121.317 119.914 -0.036 0.000 2.358 76 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 76 V C 1.709 177.731 176.094 -0.120 0.000 1.047 76 V CA 1.942 64.195 62.300 -0.078 0.000 1.035 76 V CB -0.451 31.313 31.823 -0.097 0.000 0.658 76 V HN 0.349 nan 8.190 nan 0.000 0.452 77 D N 0.290 120.605 120.400 -0.142 0.000 2.123 77 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 77 D C 2.156 178.353 176.300 -0.172 0.000 0.992 77 D CA 1.291 55.171 54.000 -0.200 0.000 0.833 77 D CB -0.281 40.390 40.800 -0.214 0.000 0.954 77 D HN 0.334 nan 8.370 nan 0.000 0.455 78 L N 0.355 121.557 121.223 -0.035 0.000 2.012 78 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 78 L C 2.688 179.520 176.870 -0.064 0.000 1.073 78 L CA 1.214 56.064 54.840 0.016 0.000 0.748 78 L CB -0.310 41.819 42.059 0.118 0.000 0.891 78 L HN -0.012 nan 8.230 nan 0.000 0.431 79 R N -0.516 119.939 120.500 -0.075 0.000 2.075 79 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 79 R C 2.213 178.400 176.300 -0.190 0.000 1.126 79 R CA 1.880 57.923 56.100 -0.094 0.000 0.963 79 R CB -0.265 29.993 30.300 -0.069 0.000 0.858 79 R HN 0.233 nan 8.270 nan 0.000 0.435 80 T N 1.554 115.938 114.554 -0.283 0.000 2.720 80 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 80 T C 1.586 175.842 174.700 -0.740 0.000 1.037 80 T CA 1.183 62.985 62.100 -0.498 0.000 1.144 80 T CB -0.122 68.406 68.868 -0.567 0.000 0.864 80 T HN 0.078 nan 8.240 nan 0.000 0.444 81 L N 0.639 121.489 121.223 -0.621 0.000 2.201 81 L HA 0.104 4.444 4.340 -0.001 0.000 0.212 81 L C 2.241 178.982 176.870 -0.214 0.000 1.105 81 L CA 1.111 55.621 54.840 -0.550 0.000 0.775 81 L CB -0.932 40.661 42.059 -0.776 0.000 0.913 81 L HN 0.285 nan 8.230 nan 0.000 0.440 82 L N -1.200 119.916 121.223 -0.178 0.000 2.079 82 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 82 L C 2.424 179.280 176.870 -0.023 0.000 1.081 82 L CA 1.407 56.204 54.840 -0.071 0.000 0.752 82 L CB -1.048 40.974 42.059 -0.061 0.000 0.896 82 L HN 0.418 nan 8.230 nan 0.000 0.433 83 G N -1.360 107.387 108.800 -0.088 0.000 2.394 83 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.214 83 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.214 83 G C 1.323 176.262 174.900 0.066 0.000 1.176 83 G CA 0.197 45.282 45.100 -0.024 0.000 0.786 83 G HN 0.180 nan 8.290 nan 0.000 0.533 84 Y N 0.041 120.251 120.300 -0.150 0.000 2.165 84 Y HA -0.067 4.483 4.550 -0.001 0.000 0.286 84 Y C 2.213 177.922 175.900 -0.318 0.000 1.155 84 Y CA 0.250 58.178 58.100 -0.287 0.000 1.164 84 Y CB -0.829 37.355 38.460 -0.459 0.000 0.978 84 Y HN 0.314 nan 8.280 nan 0.000 0.513 85 Y N -0.608 119.762 120.300 0.117 0.000 2.457 85 Y HA 0.125 4.674 4.550 -0.001 0.000 0.263 85 Y C 0.912 176.850 175.900 0.063 0.000 1.164 85 Y CA -0.170 57.986 58.100 0.093 0.000 1.274 85 Y CB -0.343 38.194 38.460 0.128 0.000 1.097 85 Y HN 0.054 nan 8.280 nan 0.000 0.523 86 N N 1.605 120.397 118.700 0.153 0.000 2.738 86 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 86 N C -0.918 174.655 175.510 0.106 0.000 1.047 86 N CA 0.595 53.705 53.050 0.101 0.000 0.707 86 N CB -0.918 37.618 38.487 0.083 0.000 0.937 86 N HN 0.497 nan 8.380 nan 0.000 0.545 87 Q N -0.575 119.285 119.800 0.101 0.000 2.204 87 Q HA 0.514 4.853 4.340 -0.001 0.000 0.254 87 Q C 0.365 176.411 176.000 0.076 0.000 0.981 87 Q CA -0.695 55.163 55.803 0.091 0.000 0.897 87 Q CB 1.310 30.080 28.738 0.054 0.000 1.273 87 Q HN 0.380 nan 8.270 nan 0.000 0.464 88 S N 0.104 115.865 115.700 0.102 0.000 2.600 88 S HA 0.081 4.550 4.470 -0.001 0.000 0.265 88 S C 0.446 175.107 174.600 0.101 0.000 1.325 88 S CA -0.238 58.015 58.200 0.088 0.000 1.002 88 S CB 0.613 63.863 63.200 0.083 0.000 0.921 88 S HN 0.586 nan 8.310 nan 0.000 0.554 89 K N 1.654 122.098 120.400 0.074 0.000 2.444 89 K HA 0.119 4.438 4.320 -0.001 0.000 0.193 89 K C 1.695 178.343 176.600 0.080 0.000 1.024 89 K CA 0.541 56.873 56.287 0.075 0.000 1.077 89 K CB -0.150 32.378 32.500 0.047 0.000 0.833 89 K HN 0.775 nan 8.250 nan 0.000 0.517 90 G N 1.053 109.898 108.800 0.075 0.000 2.683 90 G HA2 0.006 3.965 3.960 -0.001 0.000 0.213 90 G HA3 0.006 3.965 3.960 -0.001 0.000 0.213 90 G C 0.592 175.522 174.900 0.050 0.000 1.142 90 G CA -0.007 45.126 45.100 0.055 0.000 0.793 90 G HN 0.261 nan 8.290 nan 0.000 0.534 91 G N -0.236 108.611 108.800 0.078 0.000 2.437 91 G HA2 0.422 4.381 3.960 -0.001 0.000 0.319 91 G HA3 0.422 4.381 3.960 -0.001 0.000 0.319 91 G C -0.377 174.494 174.900 -0.048 0.000 1.158 91 G CA -0.123 44.973 45.100 -0.006 0.000 0.899 91 G HN 0.158 nan 8.290 nan 0.000 0.502 92 S N -0.037 115.554 115.700 -0.183 0.000 2.545 92 S HA 0.456 4.925 4.470 -0.001 0.000 0.275 92 S C -0.392 173.948 174.600 -0.433 0.000 1.299 92 S CA -0.606 57.495 58.200 -0.165 0.000 1.048 92 S CB 0.122 63.254 63.200 -0.114 0.000 0.938 92 S HN 0.558 nan 8.310 nan 0.000 0.496 93 H N 1.701 120.765 119.070 -0.010 0.000 2.865 93 H HA 0.471 5.026 4.556 -0.001 0.000 0.372 93 H C -0.759 174.556 175.328 -0.021 0.000 1.173 93 H CA -0.585 55.421 56.048 -0.069 0.000 1.147 93 H CB 2.038 31.807 29.762 0.013 0.000 1.805 93 H HN 0.530 nan 8.280 nan 0.000 0.553 94 T N 2.396 116.961 114.554 0.018 0.000 2.861 94 T HA 0.482 4.832 4.350 -0.001 0.000 0.287 94 T C 0.225 175.032 174.700 0.178 0.000 1.003 94 T CA -0.572 61.572 62.100 0.073 0.000 0.977 94 T CB 1.239 70.106 68.868 -0.001 0.000 0.996 94 T HN 0.287 nan 8.240 nan 0.000 0.448 95 I N 2.702 123.414 120.570 0.236 0.000 2.474 95 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 95 I C -0.190 176.031 176.117 0.173 0.000 1.005 95 I CA -0.726 60.755 61.300 0.301 0.000 1.113 95 I CB 1.953 40.209 38.000 0.426 0.000 1.289 95 I HN 0.437 nan 8.210 nan 0.000 0.436 96 Q N 4.635 124.534 119.800 0.165 0.000 2.397 96 Q HA 0.764 5.103 4.340 -0.001 0.000 0.275 96 Q C -1.588 174.418 176.000 0.010 0.000 1.090 96 Q CA -0.797 55.051 55.803 0.075 0.000 0.809 96 Q CB 3.577 32.374 28.738 0.099 0.000 1.362 96 Q HN 0.378 nan 8.270 nan 0.000 0.431 97 V N 2.419 122.286 119.914 -0.080 0.000 2.888 97 V HA 0.559 4.679 4.120 -0.001 0.000 0.309 97 V C -0.950 175.086 176.094 -0.096 0.000 1.114 97 V CA -0.641 61.529 62.300 -0.217 0.000 0.940 97 V CB 2.140 33.696 31.823 -0.445 0.000 1.021 97 V HN 0.674 nan 8.190 nan 0.000 0.426 98 I N 2.653 123.180 120.570 -0.071 0.000 2.447 98 I HA 0.616 4.786 4.170 -0.001 0.000 0.287 98 I C -0.373 175.801 176.117 0.094 0.000 1.023 98 I CA -0.047 61.193 61.300 -0.102 0.000 1.083 98 I CB 2.109 40.026 38.000 -0.138 0.000 1.245 98 I HN 0.610 nan 8.210 nan 0.000 0.434 99 S N 3.427 119.221 115.700 0.157 0.000 2.536 99 S HA 0.949 5.418 4.470 -0.001 0.000 0.287 99 S C -0.191 174.610 174.600 0.334 0.000 1.101 99 S CA -0.747 57.641 58.200 0.313 0.000 0.950 99 S CB 2.413 65.799 63.200 0.311 0.000 1.056 99 S HN 0.943 nan 8.310 nan 0.000 0.481 100 G N 0.090 108.959 108.800 0.114 0.000 2.441 100 G HA2 0.565 4.525 3.960 -0.001 0.000 0.294 100 G HA3 0.565 4.525 3.960 -0.001 0.000 0.294 100 G C -1.278 173.324 174.900 -0.498 0.000 1.393 100 G CA -0.164 44.901 45.100 -0.059 0.000 0.796 100 G HN 1.340 nan 8.290 nan 0.000 0.494 101 c N -1.052 117.417 118.600 -0.218 0.000 2.994 101 c HA 0.922 5.492 4.570 -0.001 0.000 0.305 101 c C -0.661 173.423 174.090 -0.010 0.000 1.251 101 c CA -0.955 55.259 56.329 -0.193 0.000 1.478 101 c CB 1.399 43.837 42.510 -0.120 0.000 1.922 101 c HN 1.123 nan 8.230 nan 0.000 0.472 102 E N 1.397 121.619 120.200 0.035 0.000 2.222 102 E HA 0.723 5.073 4.350 -0.001 0.000 0.267 102 E C -0.818 175.818 176.600 0.061 0.000 0.884 102 E CA -0.576 55.884 56.400 0.100 0.000 0.764 102 E CB 2.192 31.986 29.700 0.157 0.000 1.169 102 E HN 1.094 nan 8.360 nan 0.000 0.413 103 V N 0.821 120.777 119.914 0.069 0.000 2.960 103 V HA 0.858 4.977 4.120 -0.001 0.000 0.315 103 V C 0.504 176.625 176.094 0.045 0.000 1.087 103 V CA -0.332 61.996 62.300 0.047 0.000 0.982 103 V CB 1.319 33.170 31.823 0.047 0.000 1.039 103 V HN 0.732 nan 8.190 nan 0.000 0.437 104 G N 0.971 109.786 108.800 0.026 0.000 2.563 104 G HA2 0.393 4.352 3.960 -0.001 0.000 0.283 104 G HA3 0.393 4.352 3.960 -0.001 0.000 0.283 104 G C 0.783 175.705 174.900 0.037 0.000 1.309 104 G CA 0.107 45.215 45.100 0.013 0.000 1.022 104 G HN 1.006 nan 8.290 nan 0.000 0.501 105 S N 0.126 115.840 115.700 0.023 0.000 2.442 105 S HA -0.126 4.343 4.470 -0.001 0.000 0.236 105 S C 1.695 176.320 174.600 0.042 0.000 1.007 105 S CA 1.548 59.779 58.200 0.051 0.000 0.965 105 S CB -0.146 63.068 63.200 0.023 0.000 0.773 105 S HN 0.791 nan 8.310 nan 0.000 0.504 106 D N 0.127 120.538 120.400 0.020 0.000 2.339 106 D HA 0.215 4.855 4.640 -0.001 0.000 0.217 106 D C 1.256 177.555 176.300 -0.001 0.000 1.050 106 D CA 0.662 54.665 54.000 0.005 0.000 0.856 106 D CB -0.612 40.186 40.800 -0.004 0.000 0.922 106 D HN 0.351 nan 8.370 nan 0.000 0.518 107 G N 0.377 109.184 108.800 0.012 0.000 2.179 107 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 107 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 107 G C 0.209 175.101 174.900 -0.014 0.000 0.977 107 G CA -0.042 45.057 45.100 -0.002 0.000 0.641 107 G HN 0.450 nan 8.290 nan 0.000 0.533 108 R N -0.488 120.006 120.500 -0.011 0.000 2.457 108 R HA 0.561 4.901 4.340 -0.001 0.000 0.284 108 R C 0.361 176.653 176.300 -0.013 0.000 1.024 108 R CA -0.957 55.131 56.100 -0.019 0.000 1.025 108 R CB 1.284 31.573 30.300 -0.018 0.000 1.063 108 R HN 0.231 nan 8.270 nan 0.000 0.493 109 L N 2.794 124.002 121.223 -0.024 0.000 2.559 109 L HA -0.063 4.277 4.340 -0.001 0.000 0.274 109 L C 0.520 177.386 176.870 -0.006 0.000 1.205 109 L CA 0.858 55.685 54.840 -0.022 0.000 0.907 109 L CB 0.278 42.312 42.059 -0.042 0.000 1.153 109 L HN 0.673 nan 8.230 nan 0.000 0.490 110 L N 4.670 125.900 121.223 0.010 0.000 2.349 110 L HA 0.296 4.636 4.340 -0.001 0.000 0.200 110 L C 0.649 177.543 176.870 0.039 0.000 1.064 110 L CA 0.106 54.960 54.840 0.023 0.000 0.821 110 L CB -0.029 42.050 42.059 0.033 0.000 1.027 110 L HN 0.789 nan 8.230 nan 0.000 0.476 111 R N -1.237 119.296 120.500 0.055 0.000 2.728 111 R HA 0.636 4.975 4.340 -0.001 0.000 0.274 111 R C -1.140 175.189 176.300 0.049 0.000 1.030 111 R CA -0.711 55.441 56.100 0.087 0.000 0.876 111 R CB 1.235 31.631 30.300 0.160 0.000 1.259 111 R HN -0.095 nan 8.270 nan 0.000 0.468 112 G N 0.340 109.174 108.800 0.057 0.000 2.660 112 G HA2 0.738 4.698 3.960 -0.001 0.000 0.294 112 G HA3 0.738 4.698 3.960 -0.001 0.000 0.294 112 G C -1.878 173.069 174.900 0.077 0.000 1.369 112 G CA -0.819 44.215 45.100 -0.110 0.000 0.912 112 G HN 0.677 nan 8.290 nan 0.000 0.479 113 Y N -2.125 118.353 120.300 0.296 0.000 2.677 113 Y HA 0.809 5.358 4.550 -0.001 0.000 0.334 113 Y C -0.927 175.185 175.900 0.354 0.000 1.196 113 Y CA -1.443 56.830 58.100 0.287 0.000 1.059 113 Y CB 1.683 40.251 38.460 0.180 0.000 1.315 113 Y HN 0.698 nan 8.280 nan 0.000 0.455 114 Q N 1.477 121.558 119.800 0.467 0.000 2.364 114 Q HA 0.463 4.802 4.340 -0.001 0.000 0.251 114 Q C -2.202 174.037 176.000 0.399 0.000 0.927 114 Q CA -0.489 55.506 55.803 0.320 0.000 0.924 114 Q CB 2.162 30.883 28.738 -0.029 0.000 1.419 114 Q HN 0.880 nan 8.270 nan 0.000 0.427 115 Q N 2.261 122.258 119.800 0.328 0.000 2.372 115 Q HA 0.502 4.841 4.340 -0.001 0.000 0.273 115 Q C -1.686 174.505 176.000 0.317 0.000 1.078 115 Q CA -0.653 55.367 55.803 0.362 0.000 0.806 115 Q CB 2.387 31.274 28.738 0.249 0.000 1.332 115 Q HN 0.507 nan 8.270 nan 0.000 0.435 116 Y N 0.153 120.628 120.300 0.292 0.000 2.509 116 Y HA 0.795 5.344 4.550 -0.001 0.000 0.341 116 Y C -0.335 175.746 175.900 0.300 0.000 1.038 116 Y CA -0.747 57.532 58.100 0.299 0.000 1.089 116 Y CB 2.278 40.948 38.460 0.349 0.000 1.241 116 Y HN 0.687 nan 8.280 nan 0.000 0.468 117 A N 2.037 125.104 122.820 0.411 0.000 2.486 117 A HA 0.643 4.962 4.320 -0.001 0.000 0.300 117 A C -2.468 175.323 177.584 0.345 0.000 1.048 117 A CA -0.644 51.601 52.037 0.348 0.000 0.696 117 A CB 1.076 20.211 19.000 0.225 0.000 1.278 117 A HN 0.607 nan 8.150 nan 0.000 0.405 118 Y N 1.531 121.931 120.300 0.167 0.000 2.341 118 Y HA 0.451 5.000 4.550 -0.001 0.000 0.338 118 Y C -0.162 175.769 175.900 0.051 0.000 0.965 118 Y CA -0.909 57.232 58.100 0.069 0.000 1.108 118 Y CB 1.101 39.570 38.460 0.014 0.000 1.180 118 Y HN 0.881 nan 8.280 nan 0.000 0.458 119 D N 4.102 124.293 120.400 -0.347 0.000 2.708 119 D HA -0.139 4.500 4.640 -0.001 0.000 0.236 119 D C 0.590 176.820 176.300 -0.116 0.000 1.146 119 D CA 2.034 55.843 54.000 -0.319 0.000 0.662 119 D CB -1.068 39.435 40.800 -0.496 0.000 1.059 119 D HN 1.265 nan 8.370 nan 0.000 0.428 123 Y N 2.286 122.703 120.300 0.195 0.000 2.891 123 Y HA 0.562 5.112 4.550 -0.001 0.000 0.228 123 Y C -0.259 175.698 175.900 0.096 0.000 1.000 123 Y CA 0.266 58.469 58.100 0.172 0.000 1.491 123 Y CB 0.703 39.294 38.460 0.218 0.000 1.394 123 Y HN 0.494 nan 8.280 nan 0.000 0.477 124 I N 0.675 121.395 120.570 0.250 0.000 2.894 124 I HA 0.690 4.860 4.170 -0.001 0.000 0.302 124 I C -1.758 174.578 176.117 0.364 0.000 1.188 124 I CA -1.030 60.335 61.300 0.109 0.000 1.014 124 I CB 2.136 40.032 38.000 -0.173 0.000 1.242 124 I HN 0.240 nan 8.210 nan 0.000 0.430 125 A N 5.713 128.775 122.820 0.404 0.000 2.549 125 A HA 0.651 4.971 4.320 -0.001 0.000 0.297 125 A C -1.871 176.045 177.584 0.554 0.000 1.061 125 A CA -0.524 51.802 52.037 0.480 0.000 0.690 125 A CB 1.637 20.821 19.000 0.307 0.000 1.287 125 A HN 0.644 nan 8.150 nan 0.000 0.402 126 L N 1.821 123.332 121.223 0.479 0.000 2.331 126 L HA 0.357 4.697 4.340 -0.001 0.000 0.278 126 L C -0.004 176.908 176.870 0.070 0.000 1.106 126 L CA -0.110 54.776 54.840 0.077 0.000 0.824 126 L CB 0.303 42.315 42.059 -0.080 0.000 1.142 126 L HN 0.702 nan 8.230 nan 0.000 0.443 127 N N 3.087 121.770 118.700 -0.028 0.000 2.424 127 N HA 0.059 4.798 4.740 -0.001 0.000 0.257 127 N C 0.725 176.245 175.510 0.016 0.000 1.250 127 N CA -0.207 52.852 53.050 0.015 0.000 0.946 127 N CB 0.615 39.099 38.487 -0.006 0.000 1.175 127 N HN 0.638 nan 8.380 nan 0.000 0.477 128 E N 0.088 120.313 120.200 0.041 0.000 2.209 128 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 128 E C 0.537 177.150 176.600 0.022 0.000 0.993 128 E CA 1.282 57.712 56.400 0.050 0.000 0.819 128 E CB -0.045 29.683 29.700 0.047 0.000 0.745 128 E HN 0.598 nan 8.360 nan 0.000 0.477 129 D N 0.553 120.951 120.400 -0.004 0.000 2.350 129 D HA -0.169 4.471 4.640 -0.001 0.000 0.216 129 D C 0.985 177.261 176.300 -0.040 0.000 0.968 129 D CA 0.425 54.414 54.000 -0.019 0.000 0.894 129 D CB -0.356 40.429 40.800 -0.025 0.000 0.909 129 D HN 0.222 nan 8.370 nan 0.000 0.520 130 L N -2.004 119.185 121.223 -0.056 0.000 4.429 130 L HA -0.319 4.020 4.340 -0.001 0.000 0.422 130 L C 1.130 177.920 176.870 -0.134 0.000 1.149 130 L CA 1.069 55.863 54.840 -0.077 0.000 0.972 130 L CB -1.658 40.384 42.059 -0.029 0.000 2.059 130 L HN 0.186 nan 8.230 nan 0.000 0.870 131 K N -0.931 119.375 120.400 -0.158 0.000 2.474 131 K HA 0.173 4.492 4.320 -0.001 0.000 0.202 131 K C 0.865 177.337 176.600 -0.212 0.000 1.248 131 K CA 1.030 57.230 56.287 -0.145 0.000 0.946 131 K CB 0.992 33.451 32.500 -0.069 0.000 1.102 131 K HN 0.489 nan 8.250 nan 0.000 0.541 132 T N -1.953 112.450 114.554 -0.252 0.000 2.916 132 T HA 0.543 4.893 4.350 -0.001 0.000 0.292 132 T C -1.218 173.290 174.700 -0.320 0.000 1.064 132 T CA -0.905 61.066 62.100 -0.215 0.000 1.011 132 T CB 1.225 70.078 68.868 -0.026 0.000 1.152 132 T HN 0.075 nan 8.240 nan 0.000 0.510 133 W N 0.148 121.520 121.300 0.122 0.000 2.639 133 W HA 0.618 5.277 4.660 -0.001 0.000 0.347 133 W C -0.272 176.281 176.519 0.058 0.000 1.067 133 W CA -0.718 56.701 57.345 0.124 0.000 1.218 133 W CB 1.879 31.440 29.460 0.168 0.000 1.393 133 W HN 0.617 nan 8.180 nan 0.000 0.557 134 T N 2.074 116.808 114.554 0.299 0.000 2.792 134 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 134 T C -0.508 174.241 174.700 0.082 0.000 0.990 134 T CA -0.515 61.672 62.100 0.145 0.000 0.960 134 T CB 1.069 70.005 68.868 0.113 0.000 0.939 134 T HN 0.498 nan 8.240 nan 0.000 0.439 135 A N 1.856 124.660 122.820 -0.027 0.000 2.292 135 A HA 0.772 5.092 4.320 -0.001 0.000 0.319 135 A C 1.245 178.758 177.584 -0.118 0.000 1.206 135 A CA -0.560 51.383 52.037 -0.157 0.000 0.835 135 A CB 0.678 19.505 19.000 -0.288 0.000 1.164 135 A HN 0.966 nan 8.150 nan 0.000 0.505 136 A N 1.937 124.685 122.820 -0.120 0.000 2.016 136 A HA 0.308 4.627 4.320 -0.001 0.000 0.217 136 A C 0.674 178.230 177.584 -0.047 0.000 1.162 136 A CA 1.743 53.756 52.037 -0.041 0.000 0.662 136 A CB -0.353 18.664 19.000 0.028 0.000 0.812 136 A HN 0.955 nan 8.150 nan 0.000 0.450 137 D N -4.267 116.064 120.400 -0.115 0.000 2.752 137 D HA 0.363 5.003 4.640 -0.001 0.000 0.313 137 D C 0.459 176.647 176.300 -0.187 0.000 1.225 137 D CA -0.684 53.267 54.000 -0.081 0.000 0.976 137 D CB -0.020 40.808 40.800 0.046 0.000 1.443 137 D HN -0.095 nan 8.370 nan 0.000 0.515 138 M N -0.086 119.418 119.600 -0.161 0.000 2.374 138 M HA 0.024 4.503 4.480 -0.001 0.000 0.264 138 M C 1.811 177.888 176.300 -0.372 0.000 1.067 138 M CA 1.506 56.666 55.300 -0.233 0.000 1.103 138 M CB -0.284 32.217 32.600 -0.165 0.000 1.402 138 M HN 0.615 nan 8.290 nan 0.000 0.444 139 A N 0.462 123.033 122.820 -0.415 0.000 1.855 139 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 139 A C 2.338 179.571 177.584 -0.585 0.000 1.191 139 A CA 1.710 53.398 52.037 -0.582 0.000 0.613 139 A CB -0.900 17.638 19.000 -0.770 0.000 0.829 139 A HN 0.461 nan 8.150 nan 0.000 0.442 140 A N -0.749 121.641 122.820 -0.717 0.000 2.019 140 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 140 A C 2.045 179.190 177.584 -0.731 0.000 1.164 140 A CA 1.639 53.007 52.037 -1.116 0.000 0.644 140 A CB -0.530 17.659 19.000 -1.353 0.000 0.805 140 A HN 0.607 nan 8.150 nan 0.000 0.449 141 L N -0.151 120.716 121.223 -0.593 0.000 2.141 141 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 141 L C 2.108 178.533 176.870 -0.742 0.000 1.094 141 L CA 1.493 55.962 54.840 -0.617 0.000 0.763 141 L CB -0.401 41.366 42.059 -0.487 0.000 0.908 141 L HN 0.445 nan 8.230 nan 0.000 0.437 142 I N -1.307 118.885 120.570 -0.629 0.000 2.226 142 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 142 I C 2.151 177.992 176.117 -0.461 0.000 1.100 142 I CA 1.587 62.565 61.300 -0.537 0.000 1.374 142 I CB -0.650 36.849 38.000 -0.834 0.000 1.057 142 I HN 0.222 nan 8.210 nan 0.000 0.413 143 T N 0.441 114.666 114.554 -0.548 0.000 2.777 143 T HA -0.212 4.138 4.350 -0.001 0.000 0.266 143 T C 1.935 176.133 174.700 -0.837 0.000 1.040 143 T CA 1.339 63.021 62.100 -0.697 0.000 1.141 143 T CB -0.162 68.214 68.868 -0.821 0.000 0.868 143 T HN 0.292 nan 8.240 nan 0.000 0.444 144 K N 0.321 120.309 120.400 -0.685 0.000 2.063 144 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 144 K C 2.054 178.572 176.600 -0.136 0.000 1.048 144 K CA 1.638 57.669 56.287 -0.427 0.000 0.928 144 K CB -0.214 32.087 32.500 -0.332 0.000 0.713 144 K HN 0.585 nan 8.250 nan 0.000 0.442 145 H N -0.171 118.800 119.070 -0.165 0.000 2.353 145 H HA -0.062 4.493 4.556 -0.001 0.000 0.300 145 H C 2.053 177.359 175.328 -0.036 0.000 1.090 145 H CA 1.368 57.370 56.048 -0.077 0.000 1.327 145 H CB 0.209 29.907 29.762 -0.106 0.000 1.383 145 H HN 0.189 nan 8.280 nan 0.000 0.508 146 K N 0.084 120.500 120.400 0.027 0.000 2.057 146 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 146 K C 1.789 178.521 176.600 0.219 0.000 1.049 146 K CA 1.175 57.502 56.287 0.065 0.000 0.931 146 K CB -0.051 32.444 32.500 -0.008 0.000 0.714 146 K HN 0.329 nan 8.250 nan 0.000 0.440 147 W N 1.997 123.244 121.300 -0.087 0.000 2.402 147 W HA -0.074 4.586 4.660 -0.001 0.000 0.286 147 W C 1.736 178.325 176.519 0.116 0.000 1.221 147 W CA 0.622 57.924 57.345 -0.071 0.000 1.257 147 W CB -0.606 28.620 29.460 -0.389 0.000 1.120 147 W HN 0.226 nan 8.180 nan 0.000 0.551 148 E N -0.492 119.923 120.200 0.359 0.000 2.072 148 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 148 E C 2.092 178.822 176.600 0.217 0.000 0.985 148 E CA 0.911 57.498 56.400 0.311 0.000 0.801 148 E CB -0.266 29.595 29.700 0.269 0.000 0.750 148 E HN 0.147 nan 8.360 nan 0.000 0.452 149 Q N -0.239 119.666 119.800 0.176 0.000 2.230 149 Q HA -0.023 4.316 4.340 -0.001 0.000 0.202 149 Q C 1.784 177.866 176.000 0.137 0.000 0.963 149 Q CA 1.050 56.928 55.803 0.125 0.000 0.866 149 Q CB 0.176 28.966 28.738 0.088 0.000 0.931 149 Q HN 0.213 nan 8.270 nan 0.000 0.452 150 A N -0.700 122.224 122.820 0.174 0.000 2.238 150 A HA 0.356 4.676 4.320 -0.001 0.000 0.210 150 A C 1.360 179.088 177.584 0.241 0.000 1.179 150 A CA 0.808 52.944 52.037 0.166 0.000 0.827 150 A CB 0.059 19.136 19.000 0.129 0.000 0.856 150 A HN 0.351 nan 8.150 nan 0.000 0.488 151 G N -1.226 107.728 108.800 0.256 0.000 2.176 151 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.252 151 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.252 151 G C 1.064 176.191 174.900 0.379 0.000 1.024 151 G CA 0.873 46.138 45.100 0.274 0.000 0.755 151 G HN 1.344 nan 8.290 nan 0.000 0.507 152 A N -0.222 122.797 122.820 0.332 0.000 1.940 152 A HA 0.242 4.561 4.320 -0.001 0.000 0.219 152 A C 2.842 180.684 177.584 0.430 0.000 1.176 152 A CA 2.720 54.895 52.037 0.231 0.000 0.631 152 A CB -0.764 18.067 19.000 -0.282 0.000 0.814 152 A HN 1.908 nan 8.150 nan 0.000 0.446 153 A N -0.468 122.665 122.820 0.522 0.000 1.902 153 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 153 A C 2.039 179.713 177.584 0.151 0.000 1.181 153 A CA 1.821 54.003 52.037 0.241 0.000 0.623 153 A CB -0.546 18.416 19.000 -0.063 0.000 0.818 153 A HN 0.686 nan 8.150 nan 0.000 0.443 154 E N -1.458 118.805 120.200 0.104 0.000 2.077 154 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 154 E C 1.736 178.306 176.600 -0.051 0.000 0.989 154 E CA 1.376 57.759 56.400 -0.029 0.000 0.800 154 E CB -0.281 29.343 29.700 -0.128 0.000 0.746 154 E HN 0.748 nan 8.360 nan 0.000 0.452 155 Y N -1.112 119.248 120.300 0.101 0.000 2.200 155 Y HA -0.232 4.317 4.550 -0.001 0.000 0.290 155 Y C 2.191 178.181 175.900 0.150 0.000 1.137 155 Y CA 1.595 59.752 58.100 0.095 0.000 1.163 155 Y CB -0.315 38.182 38.460 0.063 0.000 0.988 155 Y HN 0.223 nan 8.280 nan 0.000 0.518 156 Y N 0.876 121.306 120.300 0.216 0.000 2.200 156 Y HA -0.216 4.334 4.550 -0.001 0.000 0.290 156 Y C 2.666 178.679 175.900 0.188 0.000 1.137 156 Y CA 1.516 59.736 58.100 0.201 0.000 1.163 156 Y CB -0.411 38.166 38.460 0.195 0.000 0.988 156 Y HN -0.037 nan 8.280 nan 0.000 0.518 157 R N 0.036 120.575 120.500 0.066 0.000 2.120 157 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 157 R C 2.233 178.486 176.300 -0.079 0.000 1.123 157 R CA 1.231 57.298 56.100 -0.054 0.000 0.975 157 R CB -0.432 29.851 30.300 -0.029 0.000 0.866 157 R HN 0.403 nan 8.270 nan 0.000 0.446 158 A N -0.024 122.780 122.820 -0.026 0.000 1.930 158 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 158 A C 1.936 179.509 177.584 -0.018 0.000 1.175 158 A CA 1.142 53.163 52.037 -0.026 0.000 0.627 158 A CB -0.733 18.262 19.000 -0.008 0.000 0.815 158 A HN 0.630 nan 8.150 nan 0.000 0.443 159 Y N 0.647 120.881 120.300 -0.109 0.000 2.145 159 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 159 Y C 1.862 177.650 175.900 -0.186 0.000 1.145 159 Y CA 1.774 59.798 58.100 -0.127 0.000 1.148 159 Y CB -0.385 37.983 38.460 -0.154 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N 0.305 121.256 121.223 -0.454 0.000 1.989 160 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 160 L C 2.391 179.068 176.870 -0.321 0.000 1.071 160 L CA 2.151 56.707 54.840 -0.474 0.000 0.749 160 L CB -0.662 41.190 42.059 -0.346 0.000 0.890 160 L HN 0.283 nan 8.230 nan 0.000 0.431 161 E N -0.396 119.678 120.200 -0.211 0.000 2.274 161 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 161 E C 1.784 178.304 176.600 -0.135 0.000 0.996 161 E CA 0.750 57.064 56.400 -0.143 0.000 0.840 161 E CB -0.052 29.588 29.700 -0.100 0.000 0.772 161 E HN 0.595 nan 8.360 nan 0.000 0.491 162 G N 0.755 109.464 108.800 -0.152 0.000 2.543 162 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.221 162 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.221 162 G C 1.433 176.266 174.900 -0.112 0.000 1.902 162 G CA 0.427 45.464 45.100 -0.104 0.000 0.838 162 G HN 0.035 nan 8.290 nan 0.000 0.650 163 T N 0.455 114.950 114.554 -0.097 0.000 2.624 163 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 163 T C 2.299 176.953 174.700 -0.077 0.000 1.041 163 T CA 1.657 63.766 62.100 0.016 0.000 1.159 163 T CB -0.712 68.192 68.868 0.061 0.000 0.863 163 T HN 0.347 nan 8.240 nan 0.000 0.434 164 c N 0.861 119.130 118.600 -0.551 0.000 2.413 164 c HA -0.064 4.506 4.570 -0.001 0.000 0.278 164 c C 2.830 176.862 174.090 -0.096 0.000 1.224 164 c CA 0.759 56.854 56.329 -0.389 0.000 1.732 164 c CB -1.221 40.896 42.510 -0.655 0.000 2.050 164 c HN 0.403 nan 8.230 nan 0.000 0.463 165 V N 0.518 120.346 119.914 -0.143 0.000 2.343 165 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 165 V C 2.371 178.415 176.094 -0.083 0.000 1.051 165 V CA 2.432 64.682 62.300 -0.084 0.000 1.036 165 V CB -0.746 31.018 31.823 -0.098 0.000 0.654 165 V HN 0.613 nan 8.190 nan 0.000 0.451 166 E N -1.499 118.638 120.200 -0.105 0.000 2.106 166 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 166 E C 2.015 178.425 176.600 -0.317 0.000 0.984 166 E CA 1.490 57.771 56.400 -0.199 0.000 0.806 166 E CB -0.162 29.406 29.700 -0.220 0.000 0.750 166 E HN 0.721 nan 8.360 nan 0.000 0.458 167 W N 0.431 121.596 121.300 -0.225 0.000 2.476 167 W HA -0.035 4.624 4.660 -0.001 0.000 0.281 167 W C 2.038 178.187 176.519 -0.617 0.000 1.230 167 W CA 0.062 57.140 57.345 -0.445 0.000 1.287 167 W CB -0.236 29.042 29.460 -0.304 0.000 1.108 167 W HN 0.125 nan 8.180 nan 0.000 0.567 168 L N 1.208 122.416 121.223 -0.024 0.000 2.017 168 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 168 L C 2.225 179.061 176.870 -0.056 0.000 1.073 168 L CA 1.921 56.809 54.840 0.079 0.000 0.745 168 L CB -0.893 41.237 42.059 0.119 0.000 0.894 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.773 119.655 120.500 -0.120 0.000 2.091 169 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 169 R C 2.490 178.673 176.300 -0.196 0.000 1.136 169 R CA 1.722 57.735 56.100 -0.146 0.000 0.959 169 R CB -0.456 29.755 30.300 -0.150 0.000 0.856 169 R HN 0.403 nan 8.270 nan 0.000 0.437 170 R N -0.034 120.288 120.500 -0.297 0.000 2.075 170 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 170 R C 1.699 177.913 176.300 -0.143 0.000 1.126 170 R CA 1.476 57.395 56.100 -0.302 0.000 0.963 170 R CB -0.171 29.813 30.300 -0.527 0.000 0.858 170 R HN 0.197 nan 8.270 nan 0.000 0.435 171 Y N 0.918 121.209 120.300 -0.014 0.000 2.181 171 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 171 Y C 2.146 177.790 175.900 -0.427 0.000 1.146 171 Y CA 0.913 58.956 58.100 -0.094 0.000 1.164 171 Y CB -0.602 37.833 38.460 -0.042 0.000 0.982 171 Y HN 0.042 nan 8.280 nan 0.000 0.515 172 L N -0.068 121.034 121.223 -0.201 0.000 2.083 172 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 172 L C 2.539 179.235 176.870 -0.290 0.000 1.083 172 L CA 1.611 56.253 54.840 -0.330 0.000 0.752 172 L CB -0.461 41.407 42.059 -0.318 0.000 0.899 172 L HN 0.151 nan 8.230 nan 0.000 0.433 173 K N 0.163 120.441 120.400 -0.203 0.000 2.025 173 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 173 K C 1.923 178.441 176.600 -0.136 0.000 1.049 173 K CA 1.520 57.715 56.287 -0.153 0.000 0.933 173 K CB 0.060 32.486 32.500 -0.124 0.000 0.714 173 K HN 0.220 nan 8.250 nan 0.000 0.438 174 N N 0.088 118.726 118.700 -0.104 0.000 2.142 174 N HA -0.073 4.666 4.740 -0.001 0.000 0.186 174 N C 1.322 176.771 175.510 -0.101 0.000 1.023 174 N CA 1.449 54.489 53.050 -0.016 0.000 0.852 174 N CB -0.277 38.305 38.487 0.159 0.000 0.998 174 N HN 0.343 nan 8.380 nan 0.000 0.424 175 G N 1.157 109.668 108.800 -0.482 0.000 3.702 175 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.288 175 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.288 175 G C 1.073 175.607 174.900 -0.610 0.000 1.193 175 G CA -0.326 44.225 45.100 -0.914 0.000 0.952 175 G HN 0.314 nan 8.290 nan 0.000 0.544 176 N N 1.523 120.026 118.700 -0.330 0.000 2.137 176 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 176 N C 2.101 177.527 175.510 -0.139 0.000 1.017 176 N CA 1.503 54.422 53.050 -0.218 0.000 0.859 176 N CB -0.530 37.874 38.487 -0.138 0.000 1.002 176 N HN 0.199 nan 8.380 nan 0.000 0.428 177 A N -0.131 122.630 122.820 -0.098 0.000 2.067 177 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 177 A C 2.206 179.769 177.584 -0.034 0.000 1.158 177 A CA 1.767 53.782 52.037 -0.037 0.000 0.661 177 A CB -0.682 18.317 19.000 -0.002 0.000 0.801 177 A HN 0.483 nan 8.150 nan 0.000 0.452 178 T N -0.430 114.074 114.554 -0.083 0.000 2.988 178 T HA 0.142 4.492 4.350 -0.001 0.000 0.240 178 T C 1.723 176.363 174.700 -0.099 0.000 1.014 178 T CA 0.914 62.974 62.100 -0.067 0.000 1.155 178 T CB -0.245 68.655 68.868 0.053 0.000 0.872 178 T HN 0.312 nan 8.240 nan 0.000 0.440 179 L N 0.805 121.938 121.223 -0.150 0.000 2.217 179 L HA 0.187 4.526 4.340 -0.001 0.000 0.211 179 L C 1.679 178.616 176.870 0.111 0.000 1.107 179 L CA 0.902 55.731 54.840 -0.018 0.000 0.783 179 L CB -0.343 41.585 42.059 -0.219 0.000 0.919 179 L HN 0.195 nan 8.230 nan 0.000 0.442 180 L N -0.030 121.210 121.223 0.027 0.000 2.700 180 L HA 0.159 4.499 4.340 -0.001 0.000 0.234 180 L C 1.154 178.104 176.870 0.133 0.000 1.156 180 L CA -0.265 54.627 54.840 0.086 0.000 0.946 180 L CB -0.241 41.819 42.059 0.000 0.000 1.216 180 L HN 0.283 nan 8.230 nan 0.000 0.493 181 R N 0.525 121.120 120.500 0.159 0.000 2.583 181 R HA 0.426 4.766 4.340 -0.001 0.000 0.268 181 R C -0.338 176.135 176.300 0.289 0.000 1.101 181 R CA -0.207 55.995 56.100 0.171 0.000 1.180 181 R CB 0.676 31.044 30.300 0.115 0.000 1.128 181 R HN -0.008 nan 8.270 nan 0.000 0.568 182 T N -0.823 113.882 114.554 0.251 0.000 2.890 182 T HA 0.284 4.633 4.350 -0.001 0.000 0.295 182 T C -1.252 173.623 174.700 0.292 0.000 0.993 182 T CA -1.069 61.213 62.100 0.303 0.000 0.979 182 T CB 1.408 70.406 68.868 0.217 0.000 0.967 182 T HN 0.517 nan 8.240 nan 0.000 0.441 183 D N 2.811 123.436 120.400 0.375 0.000 2.349 183 D HA 0.395 5.035 4.640 -0.001 0.000 0.232 183 D C -0.056 176.391 176.300 0.245 0.000 1.071 183 D CA -0.263 53.903 54.000 0.277 0.000 0.832 183 D CB 1.798 42.765 40.800 0.277 0.000 1.086 183 D HN 0.542 nan 8.370 nan 0.000 0.504 184 S N 3.051 118.852 115.700 0.169 0.000 2.549 184 S HA 0.232 4.702 4.470 -0.001 0.000 0.283 184 S C -2.187 172.451 174.600 0.063 0.000 1.320 184 S CA -0.848 57.413 58.200 0.102 0.000 1.058 184 S CB 0.595 63.853 63.200 0.096 0.000 0.882 184 S HN 0.273 nan 8.310 nan 0.000 0.498 185 P HA 0.257 nan 4.420 nan 0.000 0.271 185 P C -0.750 176.601 177.300 0.085 0.000 1.218 185 P CA -0.322 62.815 63.100 0.062 0.000 0.780 185 P CB 0.465 32.064 31.700 -0.168 0.000 0.901 186 K N 1.648 122.138 120.400 0.151 0.000 2.358 186 K HA 0.724 5.043 4.320 -0.001 0.000 0.260 186 K C -0.706 176.005 176.600 0.185 0.000 0.956 186 K CA -0.649 55.717 56.287 0.133 0.000 0.834 186 K CB 1.892 34.468 32.500 0.125 0.000 1.102 186 K HN 0.448 nan 8.250 nan 0.000 0.431 187 A N 3.066 125.975 122.820 0.149 0.000 2.337 187 A HA 0.662 4.981 4.320 -0.001 0.000 0.331 187 A C -1.061 176.668 177.584 0.243 0.000 1.137 187 A CA -0.610 51.527 52.037 0.166 0.000 0.807 187 A CB 0.789 19.819 19.000 0.050 0.000 1.250 187 A HN 0.921 nan 8.150 nan 0.000 0.468 188 H N -1.197 117.986 119.070 0.188 0.000 3.037 188 H HA 0.676 5.232 4.556 -0.001 0.000 0.355 188 H C -2.218 173.302 175.328 0.320 0.000 1.263 188 H CA -0.884 55.284 56.048 0.199 0.000 1.129 188 H CB 0.869 30.719 29.762 0.147 0.000 1.861 188 H HN 0.434 nan 8.280 nan 0.000 0.546 189 V N 2.289 122.450 119.914 0.412 0.000 2.495 189 V HA 0.382 4.501 4.120 -0.001 0.000 0.298 189 V C 0.407 176.833 176.094 0.552 0.000 1.031 189 V CA -0.354 62.221 62.300 0.458 0.000 0.871 189 V CB 1.596 33.732 31.823 0.521 0.000 0.988 189 V HN 1.030 nan 8.190 nan 0.000 0.432 190 T N 0.708 115.508 114.554 0.410 0.000 2.945 190 T HA 0.595 4.944 4.350 -0.001 0.000 0.286 190 T C -0.734 173.849 174.700 -0.197 0.000 1.025 190 T CA -0.637 61.584 62.100 0.202 0.000 1.039 190 T CB 1.925 70.974 68.868 0.302 0.000 1.068 190 T HN 0.730 nan 8.240 nan 0.000 0.497 191 H N 0.802 119.392 119.070 -0.800 0.000 2.667 191 H HA 0.377 4.932 4.556 -0.001 0.000 0.353 191 H C -1.407 173.335 175.328 -0.975 0.000 1.072 191 H CA -0.561 54.866 56.048 -1.036 0.000 1.214 191 H CB 1.338 29.914 29.762 -1.978 0.000 1.600 191 H HN 0.772 nan 8.280 nan 0.000 0.527 192 H N 2.601 121.382 119.070 -0.482 0.000 2.759 192 H HA 0.164 4.719 4.556 -0.001 0.000 0.354 192 H C -0.001 175.139 175.328 -0.313 0.000 1.074 192 H CA -0.554 55.343 56.048 -0.252 0.000 1.226 192 H CB 2.069 31.714 29.762 -0.195 0.000 1.648 192 H HN 0.675 nan 8.280 nan 0.000 0.529 193 S N 3.590 119.267 115.700 -0.038 0.000 2.593 193 S HA 0.550 5.019 4.470 -0.001 0.000 0.269 193 S C 0.319 174.883 174.600 -0.061 0.000 1.334 193 S CA -0.596 57.571 58.200 -0.054 0.000 1.015 193 S CB 1.467 64.678 63.200 0.018 0.000 0.912 193 S HN 0.616 nan 8.310 nan 0.000 0.541 194 R N 0.425 120.881 120.500 -0.073 0.000 2.855 194 R HA 0.610 4.949 4.340 -0.001 0.000 0.266 194 R C -3.045 173.226 176.300 -0.047 0.000 1.034 194 R CA -2.077 53.983 56.100 -0.067 0.000 0.944 194 R CB 0.681 30.924 30.300 -0.094 0.000 1.219 194 R HN 0.422 nan 8.270 nan 0.000 0.474 195 P HA 0.175 nan 4.420 nan 0.000 0.277 195 P C -1.005 176.275 177.300 -0.033 0.000 1.240 195 P CA -0.200 62.883 63.100 -0.029 0.000 0.798 195 P CB 0.531 32.216 31.700 -0.025 0.000 0.979 196 E N 0.172 120.357 120.200 -0.025 0.000 2.919 196 E HA -0.160 4.190 4.350 -0.001 0.000 0.299 196 E C -0.753 175.831 176.600 -0.027 0.000 0.951 196 E CA 0.058 56.444 56.400 -0.025 0.000 0.952 196 E CB -1.744 27.938 29.700 -0.029 0.000 1.465 196 E HN 0.584 nan 8.360 nan 0.000 0.407 197 D N -0.181 120.206 120.400 -0.022 0.000 2.686 197 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 197 D C -0.106 176.171 176.300 -0.038 0.000 1.160 197 D CA 1.654 55.643 54.000 -0.019 0.000 0.645 197 D CB -0.571 40.225 40.800 -0.008 0.000 1.039 197 D HN 0.396 nan 8.370 nan 0.000 0.423 198 K N -0.789 119.573 120.400 -0.063 0.000 2.395 198 K HA 0.737 5.056 4.320 -0.001 0.000 0.247 198 K C -0.367 176.142 176.600 -0.153 0.000 0.973 198 K CA -0.877 55.347 56.287 -0.104 0.000 0.828 198 K CB 2.795 35.231 32.500 -0.106 0.000 1.272 198 K HN -0.148 nan 8.250 nan 0.000 0.439 199 V N 0.867 120.639 119.914 -0.236 0.000 2.876 199 V HA 0.365 4.484 4.120 -0.001 0.000 0.312 199 V C -0.690 175.150 176.094 -0.423 0.000 1.085 199 V CA -0.830 61.243 62.300 -0.378 0.000 0.945 199 V CB 2.279 33.797 31.823 -0.509 0.000 1.017 199 V HN 0.771 nan 8.190 nan 0.000 0.428 200 T N 5.408 119.702 114.554 -0.432 0.000 2.749 200 T HA 0.602 4.951 4.350 -0.001 0.000 0.287 200 T C -0.413 174.023 174.700 -0.439 0.000 0.970 200 T CA -0.168 61.716 62.100 -0.361 0.000 0.980 200 T CB 0.398 69.137 68.868 -0.215 0.000 0.924 200 T HN 0.335 nan 8.240 nan 0.000 0.456 201 L N 3.928 124.865 121.223 -0.476 0.000 2.296 201 L HA 0.596 4.935 4.340 -0.001 0.000 0.286 201 L C 0.367 177.150 176.870 -0.146 0.000 1.023 201 L CA -0.785 53.815 54.840 -0.400 0.000 0.812 201 L CB 1.452 43.121 42.059 -0.650 0.000 1.223 201 L HN 0.406 nan 8.230 nan 0.000 0.421 202 R N 2.891 123.443 120.500 0.087 0.000 2.439 202 R HA 0.406 4.746 4.340 -0.001 0.000 0.310 202 R C -1.291 175.174 176.300 0.275 0.000 0.955 202 R CA -0.434 55.745 56.100 0.131 0.000 0.853 202 R CB 1.616 31.806 30.300 -0.184 0.000 1.171 202 R HN 0.695 nan 8.270 nan 0.000 0.449 203 c N 6.499 125.310 118.600 0.352 0.000 2.285 203 c HA 0.538 5.108 4.570 -0.001 0.000 0.335 203 c C -0.896 173.181 174.090 -0.021 0.000 1.267 203 c CA -0.570 55.827 56.329 0.113 0.000 1.762 203 c CB -0.568 41.810 42.510 -0.221 0.000 2.365 203 c HN 0.880 nan 8.230 nan 0.000 0.527 204 W N 4.006 125.238 121.300 -0.113 0.000 2.570 204 W HA 0.631 5.290 4.660 -0.001 0.000 0.337 204 W C -0.087 176.411 176.519 -0.035 0.000 1.067 204 W CA -0.439 56.845 57.345 -0.101 0.000 1.229 204 W CB 1.466 30.640 29.460 -0.477 0.000 1.355 204 W HN 0.883 nan 8.180 nan 0.000 0.555 205 A N 4.060 127.119 122.820 0.397 0.000 2.357 205 A HA 0.848 5.167 4.320 -0.001 0.000 0.295 205 A C -1.363 176.571 177.584 0.583 0.000 1.121 205 A CA -0.583 51.670 52.037 0.359 0.000 0.742 205 A CB 0.544 19.655 19.000 0.185 0.000 1.181 205 A HN 0.663 nan 8.150 nan 0.000 0.454 206 L N 1.137 122.641 121.223 0.469 0.000 2.301 206 L HA 0.773 5.112 4.340 -0.001 0.000 0.264 206 L C 1.250 178.279 176.870 0.266 0.000 1.016 206 L CA -0.558 54.487 54.840 0.343 0.000 0.821 206 L CB 1.717 43.930 42.059 0.257 0.000 1.346 206 L HN 1.185 nan 8.230 nan 0.000 0.429 207 G N 1.374 110.222 108.800 0.080 0.000 2.341 207 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.292 207 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.292 207 G C -0.353 174.621 174.900 0.123 0.000 1.021 207 G CA 0.800 45.931 45.100 0.051 0.000 0.905 207 G HN 0.544 nan 8.290 nan 0.000 0.508 208 F N -2.010 118.017 119.950 0.128 0.000 2.497 208 F HA 0.894 5.420 4.527 -0.001 0.000 0.331 208 F C -0.304 175.716 175.800 0.367 0.000 1.060 208 F CA -2.924 55.128 58.000 0.087 0.000 0.989 208 F CB 1.369 40.212 39.000 -0.261 0.000 1.245 208 F HN 0.154 nan 8.300 nan 0.000 0.486 209 Y N 2.013 122.634 120.300 0.536 0.000 2.474 209 Y HA 0.422 4.971 4.550 -0.001 0.000 0.326 209 Y C -2.910 173.311 175.900 0.536 0.000 1.160 209 Y CA -2.160 56.263 58.100 0.539 0.000 1.056 209 Y CB 2.212 40.894 38.460 0.371 0.000 1.330 209 Y HN 0.531 nan 8.280 nan 0.000 0.447 210 P HA 0.166 nan 4.420 nan 0.000 0.286 210 P C -0.079 177.157 177.300 -0.106 0.000 1.293 210 P CA 0.577 63.229 63.100 -0.746 0.000 0.770 210 P CB 0.830 32.165 31.700 -0.608 0.000 1.206 211 A N -0.865 121.675 122.820 -0.467 0.000 2.014 211 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 211 A C 0.975 178.534 177.584 -0.042 0.000 1.163 211 A CA 1.026 52.786 52.037 -0.461 0.000 0.652 211 A CB -1.362 16.914 19.000 -1.207 0.000 0.808 211 A HN 0.589 nan 8.150 nan 0.000 0.449 212 D N -0.508 119.825 120.400 -0.111 0.000 2.417 212 D HA 0.411 5.051 4.640 -0.001 0.000 0.250 212 D C -0.417 175.855 176.300 -0.047 0.000 1.166 212 D CA 0.553 54.498 54.000 -0.092 0.000 0.881 212 D CB 0.216 40.931 40.800 -0.142 0.000 1.164 212 D HN 0.304 nan 8.370 nan 0.000 0.467 213 I N 1.710 122.252 120.570 -0.047 0.000 3.066 213 I HA 0.351 4.521 4.170 -0.001 0.000 0.307 213 I C -1.413 174.678 176.117 -0.043 0.000 1.366 213 I CA -0.402 60.855 61.300 -0.070 0.000 0.972 213 I CB 2.280 40.075 38.000 -0.343 0.000 1.307 213 I HN 0.272 nan 8.210 nan 0.000 0.470 214 T N 5.962 120.524 114.554 0.014 0.000 2.881 214 T HA 0.563 4.913 4.350 -0.001 0.000 0.291 214 T C -0.987 173.790 174.700 0.128 0.000 0.990 214 T CA -0.387 61.752 62.100 0.065 0.000 0.976 214 T CB 1.216 70.118 68.868 0.056 0.000 0.970 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.935 125.193 121.223 0.057 0.000 2.356 215 L HA 0.718 5.057 4.340 -0.001 0.000 0.277 215 L C 0.393 177.288 176.870 0.042 0.000 0.996 215 L CA -0.721 54.126 54.840 0.012 0.000 0.822 215 L CB 1.933 43.966 42.059 -0.043 0.000 1.256 215 L HN 0.782 nan 8.230 nan 0.000 0.413 216 T N -1.943 112.643 114.554 0.052 0.000 2.901 216 T HA 0.600 4.949 4.350 -0.001 0.000 0.293 216 T C -1.308 173.419 174.700 0.045 0.000 1.084 216 T CA -0.729 61.443 62.100 0.119 0.000 1.008 216 T CB 1.751 70.743 68.868 0.206 0.000 1.170 216 T HN 0.400 nan 8.240 nan 0.000 0.509 217 W N 0.479 121.896 121.300 0.196 0.000 2.632 217 W HA 0.635 5.295 4.660 -0.001 0.000 0.328 217 W C 0.006 176.673 176.519 0.246 0.000 1.044 217 W CA -0.571 56.908 57.345 0.223 0.000 1.225 217 W CB 2.233 31.806 29.460 0.188 0.000 1.396 217 W HN 0.707 nan 8.180 nan 0.000 0.499 218 Q N 2.197 122.348 119.800 0.585 0.000 2.413 218 Q HA 0.743 5.082 4.340 -0.001 0.000 0.276 218 Q C -1.754 174.404 176.000 0.263 0.000 1.099 218 Q CA -1.348 54.681 55.803 0.376 0.000 0.814 218 Q CB 2.980 31.924 28.738 0.344 0.000 1.379 218 Q HN 0.414 nan 8.270 nan 0.000 0.436 219 L N 2.115 123.397 121.223 0.099 0.000 2.543 219 L HA 0.412 4.751 4.340 -0.001 0.000 0.265 219 L C -1.099 175.754 176.870 -0.028 0.000 0.945 219 L CA -0.056 54.723 54.840 -0.102 0.000 0.869 219 L CB 1.767 43.663 42.059 -0.272 0.000 1.294 219 L HN 0.731 nan 8.230 nan 0.000 0.405 220 N N 3.757 122.446 118.700 -0.017 0.000 2.714 220 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 220 N C 0.946 176.472 175.510 0.026 0.000 1.117 220 N CA 1.454 54.510 53.050 0.010 0.000 0.719 220 N CB -1.207 37.275 38.487 -0.008 0.000 1.081 220 N HN 1.455 nan 8.380 nan 0.000 0.557 221 G N -0.137 108.689 108.800 0.045 0.000 2.155 221 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.257 221 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.257 221 G C -0.169 174.747 174.900 0.026 0.000 0.983 221 G CA 0.994 46.117 45.100 0.038 0.000 0.676 221 G HN 0.850 nan 8.290 nan 0.000 0.528 222 E N 0.254 120.478 120.200 0.041 0.000 2.199 222 E HA 0.615 4.964 4.350 -0.001 0.000 0.269 222 E C -0.367 176.280 176.600 0.077 0.000 0.899 222 E CA -1.093 55.332 56.400 0.041 0.000 0.772 222 E CB 1.617 31.337 29.700 0.033 0.000 1.155 222 E HN 0.393 nan 8.360 nan 0.000 0.408 223 E N 2.702 122.945 120.200 0.071 0.000 2.344 223 E HA 0.074 4.423 4.350 -0.001 0.000 0.270 223 E C 0.026 176.701 176.600 0.124 0.000 1.021 223 E CA -0.093 56.374 56.400 0.112 0.000 0.887 223 E CB 0.927 30.672 29.700 0.076 0.000 0.997 223 E HN 0.507 nan 8.360 nan 0.000 0.429 224 L N 4.362 125.695 121.223 0.184 0.000 2.928 224 L HA 0.175 4.514 4.340 -0.001 0.000 0.236 224 L C 1.691 178.647 176.870 0.143 0.000 1.290 224 L CA -0.141 54.797 54.840 0.164 0.000 1.099 224 L CB -0.395 41.793 42.059 0.214 0.000 1.437 224 L HN 0.705 nan 8.230 nan 0.000 0.493 225 I N 0.183 120.822 120.570 0.116 0.000 2.185 225 I HA -0.402 3.767 4.170 -0.001 0.000 0.246 225 I C 2.396 178.553 176.117 0.066 0.000 1.088 225 I CA 1.779 63.133 61.300 0.090 0.000 1.347 225 I CB 0.251 38.285 38.000 0.056 0.000 1.041 225 I HN 0.581 nan 8.210 nan 0.000 0.415 226 Q N 0.294 120.126 119.800 0.054 0.000 2.045 226 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 226 Q C 1.136 177.156 176.000 0.033 0.000 0.991 226 Q CA 2.317 58.142 55.803 0.036 0.000 0.851 226 Q CB -0.310 28.447 28.738 0.031 0.000 0.911 226 Q HN 0.615 nan 8.270 nan 0.000 0.418 227 D N -0.643 119.781 120.400 0.040 0.000 2.328 227 D HA 0.101 4.740 4.640 -0.001 0.000 0.221 227 D C 0.056 176.370 176.300 0.024 0.000 1.072 227 D CA 0.128 54.141 54.000 0.022 0.000 0.850 227 D CB 0.151 40.958 40.800 0.012 0.000 0.922 227 D HN 0.144 nan 8.370 nan 0.000 0.516 228 M N 1.072 120.707 119.600 0.059 0.000 2.242 228 M HA 0.158 4.637 4.480 -0.001 0.000 0.344 228 M C -0.223 176.116 176.300 0.065 0.000 1.140 228 M CA 0.267 55.622 55.300 0.092 0.000 1.160 228 M CB 1.010 33.708 32.600 0.164 0.000 1.491 228 M HN -0.159 nan 8.290 nan 0.000 0.459 229 E N 3.239 123.493 120.200 0.090 0.000 2.238 229 E HA 0.654 5.003 4.350 -0.001 0.000 0.267 229 E C -1.580 175.033 176.600 0.022 0.000 0.887 229 E CA -0.793 55.646 56.400 0.066 0.000 0.769 229 E CB 2.079 31.852 29.700 0.121 0.000 1.187 229 E HN 0.509 nan 8.360 nan 0.000 0.416 230 L N -0.715 120.371 121.223 -0.228 0.000 3.041 230 L HA 0.629 4.968 4.340 -0.001 0.000 0.278 230 L C -1.344 175.055 176.870 -0.785 0.000 1.051 230 L CA -1.075 53.388 54.840 -0.629 0.000 0.957 230 L CB 0.330 42.201 42.059 -0.314 0.000 1.538 230 L HN 0.255 nan 8.230 nan 0.000 0.393 231 V N -2.880 116.448 119.914 -0.977 0.000 2.815 231 V HA 0.705 4.825 4.120 -0.001 0.000 0.314 231 V C -0.088 175.795 176.094 -0.351 0.000 1.064 231 V CA -0.630 61.285 62.300 -0.642 0.000 0.952 231 V CB 1.486 32.870 31.823 -0.733 0.000 1.020 231 V HN 0.872 nan 8.190 nan 0.000 0.439 232 E N 1.345 121.427 120.200 -0.197 0.000 2.415 232 E HA 0.191 4.541 4.350 -0.001 0.000 0.262 232 E C 0.041 176.615 176.600 -0.044 0.000 1.038 232 E CA -0.060 56.280 56.400 -0.100 0.000 0.921 232 E CB 0.533 30.196 29.700 -0.061 0.000 0.950 232 E HN 0.820 nan 8.360 nan 0.000 0.438 233 T N 3.489 118.053 114.554 0.016 0.000 2.946 233 T HA 0.028 4.378 4.350 -0.001 0.000 0.312 233 T C 0.274 175.070 174.700 0.160 0.000 1.066 233 T CA 0.418 62.595 62.100 0.128 0.000 1.138 233 T CB 0.094 69.053 68.868 0.152 0.000 1.014 233 T HN 0.442 nan 8.240 nan 0.000 0.544 234 R N 2.689 123.334 120.500 0.241 0.000 2.771 234 R HA 0.572 4.912 4.340 -0.001 0.000 0.274 234 R C -3.310 173.145 176.300 0.258 0.000 0.987 234 R CA -2.442 53.800 56.100 0.237 0.000 0.908 234 R CB 1.419 31.799 30.300 0.133 0.000 1.213 234 R HN 0.285 nan 8.270 nan 0.000 0.468 235 P HA 0.106 nan 4.420 nan 0.000 0.275 235 P C -0.385 176.815 177.300 -0.168 0.000 1.228 235 P CA -0.282 62.662 63.100 -0.261 0.000 0.786 235 P CB 1.550 33.138 31.700 -0.187 0.000 0.927 236 A N 1.951 124.621 122.820 -0.250 0.000 2.500 236 A HA 0.509 4.829 4.320 -0.001 0.000 0.267 236 A C 1.412 178.926 177.584 -0.116 0.000 1.290 236 A CA 0.294 52.255 52.037 -0.128 0.000 0.928 236 A CB -1.003 17.931 19.000 -0.109 0.000 1.066 236 A HN 0.692 nan 8.150 nan 0.000 0.516 237 G N 0.726 109.443 108.800 -0.137 0.000 2.179 237 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 237 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 237 G C 0.176 175.016 174.900 -0.100 0.000 0.977 237 G CA 0.732 45.772 45.100 -0.101 0.000 0.641 237 G HN 0.969 nan 8.290 nan 0.000 0.533 238 D N -1.431 118.895 120.400 -0.124 0.000 2.636 238 D HA 0.434 5.073 4.640 -0.001 0.000 0.270 238 D C 1.431 177.661 176.300 -0.116 0.000 1.430 238 D CA 0.520 54.461 54.000 -0.099 0.000 0.796 238 D CB -0.340 40.415 40.800 -0.075 0.000 1.117 238 D HN 1.507 nan 8.370 nan 0.000 0.480 239 G N 0.342 109.043 108.800 -0.164 0.000 2.176 239 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 239 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 239 G C 0.464 175.250 174.900 -0.190 0.000 0.979 239 G CA 0.601 45.604 45.100 -0.161 0.000 0.641 239 G HN 0.877 nan 8.290 nan 0.000 0.530 240 T N -1.829 112.564 114.554 -0.269 0.000 2.938 240 T HA 0.836 5.185 4.350 -0.001 0.000 0.285 240 T C -0.265 174.062 174.700 -0.621 0.000 1.028 240 T CA -0.893 61.092 62.100 -0.192 0.000 1.005 240 T CB 2.336 71.159 68.868 -0.075 0.000 1.157 240 T HN 0.413 nan 8.240 nan 0.000 0.550 241 F N 0.221 119.947 119.950 -0.372 0.000 2.631 241 F HA 0.682 5.208 4.527 -0.001 0.000 0.328 241 F C 0.121 175.327 175.800 -0.990 0.000 1.067 241 F CA -0.891 56.765 58.000 -0.573 0.000 0.969 241 F CB 2.292 40.997 39.000 -0.491 0.000 1.332 241 F HN 0.906 nan 8.300 nan 0.000 0.490 242 Q N 0.630 120.282 119.800 -0.246 0.000 2.511 242 Q HA 0.739 5.079 4.340 -0.001 0.000 0.289 242 Q C -1.839 174.388 176.000 0.379 0.000 1.021 242 Q CA -1.208 54.654 55.803 0.098 0.000 0.785 242 Q CB 3.560 32.439 28.738 0.236 0.000 1.472 242 Q HN 0.640 nan 8.270 nan 0.000 0.411 243 K N 0.614 121.314 120.400 0.499 0.000 2.607 243 K HA 0.529 4.849 4.320 -0.001 0.000 0.287 243 K C -2.042 174.688 176.600 0.217 0.000 0.996 243 K CA -0.607 55.845 56.287 0.276 0.000 0.876 243 K CB 1.861 34.525 32.500 0.274 0.000 1.496 243 K HN 0.846 nan 8.250 nan 0.000 0.415 244 W N 0.675 121.889 121.300 -0.144 0.000 3.167 244 W HA 0.801 5.460 4.660 -0.001 0.000 0.324 244 W C -2.085 174.305 176.519 -0.215 0.000 1.230 244 W CA -0.989 56.127 57.345 -0.382 0.000 1.184 244 W CB 1.299 30.084 29.460 -1.125 0.000 1.414 244 W HN 0.708 nan 8.180 nan 0.000 0.551 245 A N 2.310 125.322 122.820 0.321 0.000 2.455 245 A HA 0.750 5.069 4.320 -0.001 0.000 0.300 245 A C -0.773 177.193 177.584 0.638 0.000 1.040 245 A CA -0.392 51.854 52.037 0.348 0.000 0.697 245 A CB 1.673 20.798 19.000 0.209 0.000 1.265 245 A HN 0.984 nan 8.150 nan 0.000 0.407 246 S N 0.382 116.405 115.700 0.539 0.000 2.634 246 S HA 0.877 5.346 4.470 -0.001 0.000 0.296 246 S C -1.003 173.563 174.600 -0.057 0.000 1.104 246 S CA -0.674 57.689 58.200 0.271 0.000 0.920 246 S CB 1.639 64.912 63.200 0.121 0.000 1.111 246 S HN 1.987 nan 8.310 nan 0.000 0.493 247 V N 1.008 120.644 119.914 -0.464 0.000 2.971 247 V HA 0.659 4.778 4.120 -0.001 0.000 0.309 247 V C -1.414 174.388 176.094 -0.487 0.000 1.130 247 V CA -0.690 61.318 62.300 -0.487 0.000 0.964 247 V CB 2.197 33.609 31.823 -0.686 0.000 1.029 247 V HN 0.964 nan 8.190 nan 0.000 0.427 248 V N 6.606 126.314 119.914 -0.345 0.000 2.383 248 V HA 0.600 4.720 4.120 -0.001 0.000 0.275 248 V C 0.064 175.932 176.094 -0.376 0.000 1.036 248 V CA -0.026 62.080 62.300 -0.323 0.000 0.889 248 V CB 1.287 32.991 31.823 -0.199 0.000 0.985 248 V HN 0.897 nan 8.190 nan 0.000 0.459 249 V N 3.723 123.359 119.914 -0.463 0.000 3.046 249 V HA 0.781 4.901 4.120 -0.001 0.000 0.316 249 V C -2.912 173.026 176.094 -0.259 0.000 1.104 249 V CA -3.064 58.941 62.300 -0.491 0.000 1.006 249 V CB 2.217 33.443 31.823 -0.994 0.000 1.058 249 V HN 0.623 nan 8.190 nan 0.000 0.440 250 P HA 0.291 nan 4.420 nan 0.000 0.276 250 P C -0.415 176.873 177.300 -0.020 0.000 1.235 250 P CA -0.226 62.843 63.100 -0.050 0.000 0.772 250 P CB 0.571 32.272 31.700 0.001 0.000 0.871 251 L N 3.535 124.748 121.223 -0.016 0.000 2.543 251 L HA 0.223 4.562 4.340 -0.001 0.000 0.285 251 L C 1.440 178.356 176.870 0.078 0.000 1.236 251 L CA 2.025 56.883 54.840 0.030 0.000 0.871 251 L CB -1.026 41.050 42.059 0.028 0.000 1.121 251 L HN 0.785 nan 8.230 nan 0.000 0.501 252 G N 3.070 111.948 108.800 0.129 0.000 2.199 252 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 252 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 252 G C 0.800 175.834 174.900 0.222 0.000 0.982 252 G CA 0.547 45.740 45.100 0.155 0.000 0.632 252 G HN 0.656 nan 8.290 nan 0.000 0.529 253 K N -0.198 120.350 120.400 0.246 0.000 2.506 253 K HA 0.278 4.597 4.320 -0.001 0.000 0.204 253 K C 1.296 178.228 176.600 0.555 0.000 1.045 253 K CA 0.171 56.701 56.287 0.405 0.000 1.074 253 K CB 0.592 33.227 32.500 0.226 0.000 0.842 253 K HN 0.285 nan 8.250 nan 0.000 0.514 254 E N 1.708 122.141 120.200 0.389 0.000 2.160 254 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 254 E C 1.787 178.683 176.600 0.494 0.000 0.991 254 E CA 1.463 58.093 56.400 0.382 0.000 0.810 254 E CB -0.104 29.817 29.700 0.369 0.000 0.742 254 E HN 0.388 nan 8.360 nan 0.000 0.466 255 Q N -0.338 119.687 119.800 0.373 0.000 2.368 255 Q HA -0.190 4.149 4.340 -0.001 0.000 0.210 255 Q C 0.904 176.916 176.000 0.019 0.000 0.982 255 Q CA 1.291 57.180 55.803 0.143 0.000 0.884 255 Q CB -0.361 28.339 28.738 -0.063 0.000 0.933 255 Q HN 0.440 nan 8.270 nan 0.000 0.460 256 Y N -0.776 119.649 120.300 0.207 0.000 2.466 256 Y HA 0.180 4.729 4.550 -0.001 0.000 0.272 256 Y C -0.135 175.717 175.900 -0.080 0.000 1.169 256 Y CA -0.358 57.757 58.100 0.024 0.000 1.285 256 Y CB 0.257 38.657 38.460 -0.101 0.000 1.078 256 Y HN 0.035 nan 8.280 nan 0.000 0.523 257 Y N 0.349 120.832 120.300 0.304 0.000 2.330 257 Y HA 0.473 5.023 4.550 -0.001 0.000 0.336 257 Y C 0.491 176.660 175.900 0.448 0.000 1.036 257 Y CA -1.513 56.797 58.100 0.350 0.000 1.125 257 Y CB 1.313 39.911 38.460 0.230 0.000 1.194 257 Y HN -0.160 nan 8.280 nan 0.000 0.469 258 T N -0.670 114.214 114.554 0.551 0.000 2.876 258 T HA 0.457 4.807 4.350 -0.001 0.000 0.289 258 T C -0.814 173.848 174.700 -0.063 0.000 1.014 258 T CA -0.862 61.374 62.100 0.226 0.000 0.986 258 T CB 1.110 69.989 68.868 0.018 0.000 1.021 258 T HN 0.783 nan 8.240 nan 0.000 0.458 259 c N 4.158 122.414 118.600 -0.574 0.000 2.350 259 c HA 0.599 5.168 4.570 -0.001 0.000 0.348 259 c C -0.374 173.263 174.090 -0.755 0.000 1.260 259 c CA -0.296 55.455 56.329 -0.963 0.000 1.966 259 c CB -0.733 41.087 42.510 -1.150 0.000 2.380 259 c HN 0.988 nan 8.230 nan 0.000 0.535 260 H N 3.870 122.737 119.070 -0.339 0.000 2.529 260 H HA 0.535 5.091 4.556 -0.001 0.000 0.348 260 H C -0.926 174.170 175.328 -0.387 0.000 1.079 260 H CA -0.287 55.560 56.048 -0.334 0.000 1.198 260 H CB 1.914 31.549 29.762 -0.211 0.000 1.521 260 H HN 0.521 nan 8.280 nan 0.000 0.514 261 V N 4.806 124.471 119.914 -0.416 0.000 2.444 261 V HA 0.236 4.355 4.120 -0.001 0.000 0.294 261 V C -1.030 174.819 176.094 -0.408 0.000 1.022 261 V CA -0.817 61.301 62.300 -0.303 0.000 0.850 261 V CB 0.835 32.534 31.823 -0.208 0.000 0.992 261 V HN 0.569 nan 8.190 nan 0.000 0.426 262 Y N 3.743 124.023 120.300 -0.033 0.000 2.364 262 Y HA 0.751 5.301 4.550 -0.001 0.000 0.340 262 Y C 0.110 176.012 175.900 0.004 0.000 0.975 262 Y CA -0.509 57.583 58.100 -0.013 0.000 1.089 262 Y CB 1.448 39.892 38.460 -0.027 0.000 1.192 262 Y HN 0.715 nan 8.280 nan 0.000 0.454 263 H N 1.628 120.713 119.070 0.026 0.000 3.014 263 H HA 0.106 4.662 4.556 -0.001 0.000 0.337 263 H C 0.051 175.380 175.328 0.002 0.000 1.320 263 H CA -0.472 55.553 56.048 -0.038 0.000 1.128 263 H CB 2.236 31.925 29.762 -0.122 0.000 1.862 263 H HN 0.834 nan 8.280 nan 0.000 0.536 264 Q N 1.733 121.239 119.800 -0.491 0.000 2.181 264 Q HA -0.050 4.290 4.340 -0.001 0.000 0.205 264 Q C 1.176 177.208 176.000 0.054 0.000 0.980 264 Q CA 1.875 57.559 55.803 -0.199 0.000 0.862 264 Q CB -0.256 28.322 28.738 -0.267 0.000 0.905 264 Q HN 0.755 nan 8.270 nan 0.000 0.429 265 G N 0.172 109.179 108.800 0.345 0.000 3.088 265 G HA2 0.178 4.138 3.960 -0.001 0.000 0.212 265 G HA3 0.178 4.138 3.960 -0.001 0.000 0.212 265 G C 0.071 175.085 174.900 0.190 0.000 1.173 265 G CA -0.253 45.028 45.100 0.302 0.000 0.779 265 G HN 0.187 nan 8.290 nan 0.000 0.540 266 L N 0.692 122.010 121.223 0.158 0.000 2.356 266 L HA 0.282 4.621 4.340 -0.001 0.000 0.264 266 L C -1.628 175.280 176.870 0.063 0.000 1.029 266 L CA -1.733 53.159 54.840 0.086 0.000 0.897 266 L CB 2.285 44.381 42.059 0.061 0.000 1.256 266 L HN -0.096 nan 8.230 nan 0.000 0.444 267 P HA -0.149 nan 4.420 nan 0.000 0.216 267 P C -0.199 177.123 177.300 0.037 0.000 1.154 267 P CA 1.382 64.507 63.100 0.042 0.000 0.865 267 P CB 0.351 32.072 31.700 0.035 0.000 0.789 268 E N -1.109 119.107 120.200 0.027 0.000 2.210 268 E HA 0.317 4.666 4.350 -0.001 0.000 0.266 268 E C -2.474 174.121 176.600 -0.009 0.000 0.883 268 E CA -2.632 53.779 56.400 0.019 0.000 0.761 268 E CB 1.171 30.879 29.700 0.013 0.000 1.156 268 E HN -0.009 nan 8.360 nan 0.000 0.412 269 P HA -0.054 nan 4.420 nan 0.000 0.267 269 P C -0.734 176.468 177.300 -0.164 0.000 1.201 269 P CA 0.245 63.241 63.100 -0.173 0.000 0.775 269 P CB 0.516 32.013 31.700 -0.340 0.000 0.854 270 L N 1.697 122.792 121.223 -0.214 0.000 2.350 270 L HA 0.383 4.723 4.340 -0.001 0.000 0.275 270 L C 0.496 177.227 176.870 -0.232 0.000 1.099 270 L CA 0.130 54.869 54.840 -0.169 0.000 0.808 270 L CB 0.915 42.889 42.059 -0.141 0.000 1.149 270 L HN 0.302 nan 8.230 nan 0.000 0.442 271 T N 4.034 118.468 114.554 -0.201 0.000 2.890 271 T HA 0.661 5.010 4.350 -0.001 0.000 0.295 271 T C -0.715 173.853 174.700 -0.220 0.000 0.993 271 T CA -0.427 61.487 62.100 -0.310 0.000 0.979 271 T CB 1.115 69.867 68.868 -0.195 0.000 0.967 271 T HN 0.141 nan 8.240 nan 0.000 0.441 272 L N 2.586 123.656 121.223 -0.256 0.000 2.303 272 L HA 0.867 5.206 4.340 -0.001 0.000 0.256 272 L C -0.094 176.749 176.870 -0.045 0.000 1.034 272 L CA -1.215 53.556 54.840 -0.114 0.000 0.832 272 L CB 1.401 43.420 42.059 -0.067 0.000 1.403 272 L HN 0.689 nan 8.230 nan 0.000 0.419 273 R N -0.847 119.702 120.500 0.082 0.000 2.692 273 R HA 0.372 4.711 4.340 -0.001 0.000 0.269 273 R C -1.150 175.334 176.300 0.306 0.000 1.030 273 R CA -0.852 55.391 56.100 0.238 0.000 0.882 273 R CB 1.192 31.603 30.300 0.185 0.000 1.250 273 R HN 0.754 nan 8.270 nan 0.000 0.465 274 W N 0.000 121.432 121.300 0.220 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.452 57.345 0.178 0.000 1.226 274 W CB 0.000 29.586 29.460 0.210 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535