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 2bdg_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 I N 5.319 125.909 120.570 0.033 0.000 2.371 17 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 17 I C 1.009 177.142 176.117 0.025 0.000 1.028 17 I CA 0.084 61.402 61.300 0.030 0.000 1.345 17 I CB -0.036 37.985 38.000 0.035 0.000 1.407 17 I HN 0.689 nan 8.210 nan 0.000 0.501 18 N N 3.054 121.766 118.700 0.020 0.000 2.735 18 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 18 N C 0.525 176.042 175.510 0.012 0.000 1.083 18 N CA 0.667 53.727 53.050 0.016 0.000 0.703 18 N CB -0.682 37.816 38.487 0.018 0.000 1.005 18 N HN 0.923 nan 8.380 nan 0.000 0.550 19 G N -0.473 108.331 108.800 0.007 0.000 2.702 19 G HA2 0.675 4.634 3.960 -0.001 0.000 0.254 19 G HA3 0.675 4.634 3.960 -0.001 0.000 0.254 19 G C -0.459 174.438 174.900 -0.004 0.000 1.380 19 G CA -0.365 44.736 45.100 0.001 0.000 1.042 19 G HN 0.202 nan 8.290 nan 0.000 0.557 20 E N -0.814 119.380 120.200 -0.011 0.000 2.433 20 E HA 0.273 4.623 4.350 -0.001 0.000 0.273 20 E C -1.450 175.138 176.600 -0.020 0.000 0.950 20 E CA -0.869 55.525 56.400 -0.010 0.000 0.796 20 E CB 1.764 31.461 29.700 -0.005 0.000 1.330 20 E HN 0.286 nan 8.360 nan 0.000 0.455 21 D N 0.840 121.234 120.400 -0.010 0.000 2.455 21 D HA 0.043 4.682 4.640 -0.001 0.000 0.241 21 D C -0.300 176.007 176.300 0.011 0.000 1.138 21 D CA 0.096 54.095 54.000 -0.003 0.000 0.877 21 D CB 0.378 41.203 40.800 0.042 0.000 1.187 21 D HN 0.278 nan 8.370 nan 0.000 0.451 22 c N 1.427 120.039 118.600 0.019 0.000 2.595 22 c HA 0.235 4.805 4.570 -0.001 0.000 0.384 22 c C 1.098 175.196 174.090 0.013 0.000 1.289 22 c CA -0.575 55.754 56.329 -0.001 0.000 2.372 22 c CB 0.493 42.977 42.510 -0.044 0.000 2.593 22 c HN 0.472 nan 8.230 nan 0.000 0.639 23 S N 2.834 118.492 115.700 -0.071 0.000 2.549 23 S HA 0.173 4.642 4.470 -0.001 0.000 0.279 23 S C -2.312 172.101 174.600 -0.313 0.000 1.321 23 S CA -0.317 57.795 58.200 -0.146 0.000 1.054 23 S CB 0.246 63.381 63.200 -0.108 0.000 0.899 23 S HN 0.547 nan 8.310 nan 0.000 0.497 24 P HA -0.009 nan 4.420 nan 0.000 0.260 24 P C -0.023 176.899 177.300 -0.630 0.000 1.172 24 P CA 0.663 63.147 63.100 -1.027 0.000 0.760 24 P CB 0.032 31.177 31.700 -0.924 0.000 0.773 25 H N 0.367 119.303 119.070 -0.225 0.000 3.080 25 H HA -0.147 4.408 4.556 -0.001 0.000 0.254 25 H C 1.079 176.272 175.328 -0.225 0.000 1.179 25 H CA 1.219 57.160 56.048 -0.180 0.000 1.144 25 H CB -2.163 27.514 29.762 -0.142 0.000 1.261 25 H HN 0.545 nan 8.280 nan 0.000 0.333 26 S N -0.467 115.124 115.700 -0.182 0.000 2.527 26 S HA 0.001 4.470 4.470 -0.001 0.000 0.222 26 S C 0.927 175.309 174.600 -0.364 0.000 0.985 26 S CA 0.321 58.407 58.200 -0.191 0.000 0.921 26 S CB 0.442 63.566 63.200 -0.128 0.000 0.772 26 S HN 0.294 nan 8.310 nan 0.000 0.529 27 Q N 1.274 120.765 119.800 -0.515 0.000 2.943 27 Q HA 0.308 4.647 4.340 -0.001 0.000 0.327 27 Q C -2.268 173.042 176.000 -1.151 0.000 0.937 27 Q CA -1.874 53.311 55.803 -1.030 0.000 0.914 27 Q CB 1.110 29.545 28.738 -0.504 0.000 1.339 27 Q HN 0.349 nan 8.270 nan 0.000 0.417 28 P HA -0.145 nan 4.420 nan 0.000 0.223 28 P C 0.520 177.641 177.300 -0.299 0.000 1.144 28 P CA 1.143 63.944 63.100 -0.498 0.000 0.783 28 P CB -0.062 31.464 31.700 -0.291 0.000 0.771 29 W N -0.388 120.945 121.300 0.054 0.000 3.139 29 W HA 0.369 5.028 4.660 -0.002 0.000 0.260 29 W C 0.738 177.299 176.519 0.070 0.000 1.312 29 W CA -0.652 56.729 57.345 0.059 0.000 1.606 29 W CB -1.579 27.913 29.460 0.053 0.000 1.118 29 W HN -0.124 nan 8.180 nan 0.000 0.675 30 Q N 2.463 122.235 119.800 -0.046 0.000 2.311 30 Q HA 0.414 4.753 4.340 -0.001 0.000 0.272 30 Q C -0.428 175.682 176.000 0.184 0.000 1.012 30 Q CA 0.462 56.325 55.803 0.101 0.000 0.891 30 Q CB 0.810 29.513 28.738 -0.058 0.000 1.201 30 Q HN 0.258 nan 8.270 nan 0.000 0.391 31 A N 3.139 126.091 122.820 0.219 0.000 2.365 31 A HA 0.843 5.162 4.320 -0.001 0.000 0.318 31 A C -1.208 176.494 177.584 0.197 0.000 1.091 31 A CA -0.287 51.855 52.037 0.177 0.000 0.763 31 A CB 1.560 20.617 19.000 0.095 0.000 1.248 31 A HN 0.837 nan 8.150 nan 0.000 0.442 32 A N 1.593 124.456 122.820 0.071 0.000 2.292 32 A HA 0.653 4.973 4.320 -0.001 0.000 0.319 32 A C -0.952 176.531 177.584 -0.168 0.000 1.206 32 A CA -0.370 51.590 52.037 -0.128 0.000 0.835 32 A CB 0.217 18.907 19.000 -0.516 0.000 1.164 32 A HN 0.730 nan 8.150 nan 0.000 0.505 33 L N 3.698 124.757 121.223 -0.272 0.000 2.259 33 L HA 0.459 4.798 4.340 -0.001 0.000 0.288 33 L C 0.183 176.858 176.870 -0.325 0.000 1.051 33 L CA 0.112 54.750 54.840 -0.338 0.000 0.824 33 L CB 0.986 42.648 42.059 -0.662 0.000 1.206 33 L HN 0.598 nan 8.230 nan 0.000 0.429 34 V N 1.016 120.926 119.914 -0.008 0.000 3.046 34 V HA 0.711 4.831 4.120 -0.001 0.000 0.316 34 V C 0.110 176.338 176.094 0.222 0.000 1.104 34 V CA -0.929 61.428 62.300 0.094 0.000 1.006 34 V CB 2.304 34.098 31.823 -0.048 0.000 1.058 34 V HN 0.531 nan 8.190 nan 0.000 0.440 35 M N 0.568 120.269 119.600 0.169 0.000 2.768 35 M HA 0.532 5.011 4.480 -0.001 0.000 0.274 35 M C 0.931 177.248 176.300 0.028 0.000 1.076 35 M CA -0.547 54.804 55.300 0.084 0.000 0.928 35 M CB 1.182 33.811 32.600 0.048 0.000 1.596 35 M HN 0.783 nan 8.290 nan 0.000 0.546 36 E N 0.690 120.892 120.200 0.003 0.000 2.152 36 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 36 E C 1.148 177.743 176.600 -0.010 0.000 0.983 36 E CA 1.552 57.947 56.400 -0.008 0.000 0.818 36 E CB -0.130 29.561 29.700 -0.015 0.000 0.758 36 E HN 0.607 nan 8.360 nan 0.000 0.467 37 N N -0.334 118.364 118.700 -0.004 0.000 2.545 37 N HA 0.043 4.783 4.740 -0.001 0.000 0.190 37 N C 0.276 175.787 175.510 0.002 0.000 1.043 37 N CA 0.423 53.471 53.050 -0.005 0.000 0.879 37 N CB 0.324 38.809 38.487 -0.004 0.000 1.210 37 N HN 0.229 nan 8.380 nan 0.000 0.437 41 F N 2.309 122.267 119.950 0.014 0.000 2.717 41 F HA 0.642 5.168 4.527 -0.001 0.000 0.295 41 F C 0.435 176.279 175.800 0.073 0.000 1.117 41 F CA -0.486 57.543 58.000 0.048 0.000 1.361 41 F CB 0.050 39.078 39.000 0.047 0.000 1.112 41 F HN 0.350 nan 8.300 nan 0.000 0.594 42 c N -0.756 117.517 118.600 -0.544 0.000 3.295 42 c HA 0.665 5.234 4.570 -0.001 0.000 0.341 42 c C -0.340 173.597 174.090 -0.256 0.000 1.418 42 c CA -0.714 55.416 56.329 -0.331 0.000 1.240 42 c CB 1.335 43.602 42.510 -0.405 0.000 1.562 42 c HN 0.354 nan 8.230 nan 0.000 0.457 43 S N -0.870 114.784 115.700 -0.077 0.000 2.751 43 S HA 0.974 5.443 4.470 -0.001 0.000 0.310 43 S C -0.062 174.531 174.600 -0.012 0.000 1.128 43 S CA -0.000 58.223 58.200 0.038 0.000 0.931 43 S CB 1.940 65.257 63.200 0.195 0.000 1.177 43 S HN 1.268 nan 8.310 nan 0.000 0.530 44 G N -0.468 108.360 108.800 0.047 0.000 2.721 44 G HA2 0.638 4.598 3.960 -0.001 0.000 0.296 44 G HA3 0.638 4.598 3.960 -0.001 0.000 0.296 44 G C -2.027 172.942 174.900 0.116 0.000 1.383 44 G CA -0.502 44.619 45.100 0.036 0.000 0.788 44 G HN 0.672 nan 8.290 nan 0.000 0.500 45 V N 0.280 120.269 119.914 0.125 0.000 2.623 45 V HA 0.434 4.554 4.120 -0.001 0.000 0.304 45 V C -0.639 175.566 176.094 0.185 0.000 1.054 45 V CA -0.690 61.726 62.300 0.194 0.000 0.882 45 V CB 1.618 33.543 31.823 0.170 0.000 1.002 45 V HN 0.744 nan 8.190 nan 0.000 0.424 46 L N 6.031 127.393 121.223 0.231 0.000 2.433 46 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 46 L C 0.872 177.869 176.870 0.211 0.000 1.128 46 L CA 0.655 55.622 54.840 0.211 0.000 0.875 46 L CB 1.264 43.445 42.059 0.203 0.000 1.171 46 L HN 0.679 nan 8.230 nan 0.000 0.463 47 V N 1.718 121.756 119.914 0.207 0.000 3.528 47 V HA 0.413 4.532 4.120 -0.001 0.000 0.294 47 V C 0.176 176.412 176.094 0.237 0.000 1.404 47 V CA -0.026 62.380 62.300 0.177 0.000 1.065 47 V CB -0.671 31.232 31.823 0.133 0.000 0.904 47 V HN 0.889 nan 8.190 nan 0.000 0.435 48 H N -0.478 118.689 119.070 0.162 0.000 3.060 48 H HA 0.340 4.896 4.556 -0.000 0.000 0.330 48 H C -3.063 172.372 175.328 0.180 0.000 1.305 48 H CA -0.692 55.460 56.048 0.173 0.000 1.209 48 H CB 2.165 32.062 29.762 0.224 0.000 1.913 48 H HN -0.196 nan 8.280 nan 0.000 0.534 49 P HA -0.110 nan 4.420 nan 0.000 0.218 49 P C 0.790 178.212 177.300 0.203 0.000 1.146 49 P CA 1.526 64.626 63.100 0.000 0.000 0.813 49 P CB 0.289 31.900 31.700 -0.149 0.000 0.778 50 Q N -2.854 117.284 119.800 0.563 0.000 2.179 50 Q HA 0.108 4.447 4.340 -0.001 0.000 0.213 50 Q C -0.940 174.976 176.000 -0.139 0.000 0.833 50 Q CA -0.195 55.691 55.803 0.139 0.000 0.990 50 Q CB 0.385 29.119 28.738 -0.006 0.000 1.132 50 Q HN 0.150 nan 8.270 nan 0.000 0.493 51 W N -0.197 121.200 121.300 0.162 0.000 2.957 51 W HA 0.513 5.172 4.660 -0.002 0.000 0.336 51 W C -1.056 175.496 176.519 0.055 0.000 1.087 51 W CA -0.658 56.716 57.345 0.047 0.000 1.235 51 W CB 1.453 30.893 29.460 -0.032 0.000 1.399 51 W HN -0.336 nan 8.180 nan 0.000 0.480 52 V N 4.662 124.720 119.914 0.241 0.000 2.459 52 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 52 V C -0.658 175.516 176.094 0.134 0.000 1.029 52 V CA -1.012 61.374 62.300 0.143 0.000 0.874 52 V CB 1.469 33.310 31.823 0.029 0.000 0.985 52 V HN 0.385 nan 8.190 nan 0.000 0.438 53 L N 4.470 125.766 121.223 0.121 0.000 2.307 53 L HA 0.821 5.160 4.340 -0.001 0.000 0.282 53 L C 0.047 176.946 176.870 0.048 0.000 1.051 53 L CA 1.036 55.936 54.840 0.101 0.000 0.804 53 L CB 1.693 43.817 42.059 0.109 0.000 1.197 53 L HN 0.787 nan 8.230 nan 0.000 0.431 54 S N 2.653 118.364 115.700 0.017 0.000 2.752 54 S HA 0.880 5.349 4.470 -0.001 0.000 0.284 54 S C -1.159 173.404 174.600 -0.062 0.000 1.189 54 S CA -0.213 57.968 58.200 -0.033 0.000 0.835 54 S CB 1.081 64.227 63.200 -0.090 0.000 1.192 54 S HN 1.002 nan 8.310 nan 0.000 0.506 55 A N 0.872 123.615 122.820 -0.129 0.000 2.388 55 A HA 0.673 4.992 4.320 -0.001 0.000 0.257 55 A C 1.292 178.729 177.584 -0.244 0.000 1.095 55 A CA 0.287 52.211 52.037 -0.190 0.000 0.791 55 A CB 0.035 18.849 19.000 -0.311 0.000 1.029 55 A HN 1.418 nan 8.150 nan 0.000 0.489 56 A N 1.250 123.877 122.820 -0.321 0.000 2.019 56 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 56 A C 1.669 179.007 177.584 -0.410 0.000 1.164 56 A CA 1.644 53.375 52.037 -0.510 0.000 0.644 56 A CB -0.902 17.398 19.000 -1.165 0.000 0.805 56 A HN 1.067 nan 8.150 nan 0.000 0.449 57 H N -2.498 116.438 119.070 -0.223 0.000 2.556 57 H HA 0.050 4.606 4.556 -0.001 0.000 0.268 57 H C 0.918 176.353 175.328 0.178 0.000 0.996 57 H CA 1.009 57.099 56.048 0.070 0.000 1.157 57 H CB -0.580 29.293 29.762 0.185 0.000 1.355 57 H HN 0.388 nan 8.280 nan 0.000 0.597 58 c N 1.218 119.781 118.600 -0.061 0.000 2.754 58 c HA 0.171 4.740 4.570 -0.001 0.000 0.276 58 c C 0.832 175.171 174.090 0.414 0.000 1.264 58 c CA -0.869 55.565 56.329 0.175 0.000 1.700 58 c CB -2.196 40.311 42.510 -0.006 0.000 1.885 58 c HN 0.485 nan 8.230 nan 0.000 0.607 59 F N 2.913 122.982 119.950 0.200 0.000 2.629 59 F HA 0.245 4.771 4.527 -0.001 0.000 0.369 59 F C 0.383 176.270 175.800 0.145 0.000 1.125 59 F CA 1.369 59.515 58.000 0.243 0.000 1.330 59 F CB 0.466 39.536 39.000 0.116 0.000 1.071 59 F HN 0.234 nan 8.300 nan 0.000 0.595 60 Q N 4.045 123.097 119.800 -1.247 0.000 2.482 60 Q HA 0.180 4.520 4.340 -0.001 0.000 0.286 60 Q C 0.097 175.126 176.000 -1.617 0.000 1.007 60 Q CA -0.769 54.281 55.803 -1.256 0.000 0.801 60 Q CB 1.565 29.697 28.738 -1.009 0.000 1.455 60 Q HN 0.640 nan 8.270 nan 0.000 0.398 61 N N 0.240 118.411 118.700 -0.881 0.000 2.244 61 N HA -0.052 4.687 4.740 -0.001 0.000 0.183 61 N C 0.412 175.636 175.510 -0.477 0.000 1.016 61 N CA 1.014 53.769 53.050 -0.493 0.000 0.866 61 N CB 0.358 38.723 38.487 -0.203 0.000 0.980 61 N HN 0.619 nan 8.380 nan 0.000 0.430 62 S N -1.234 114.088 115.700 -0.630 0.000 2.570 62 S HA 0.662 5.132 4.470 -0.001 0.000 0.270 62 S C -1.526 172.736 174.600 -0.563 0.000 1.149 62 S CA -0.911 57.029 58.200 -0.434 0.000 0.837 62 S CB 1.573 64.661 63.200 -0.187 0.000 1.124 62 S HN 0.082 nan 8.310 nan 0.000 0.465 63 Y N -0.609 119.660 120.300 -0.052 0.000 2.581 63 Y HA 0.683 5.233 4.550 -0.001 0.000 0.345 63 Y C 0.015 175.913 175.900 -0.003 0.000 1.036 63 Y CA -0.961 57.139 58.100 -0.000 0.000 1.042 63 Y CB 2.202 40.674 38.460 0.019 0.000 1.289 63 Y HN 0.689 nan 8.280 nan 0.000 0.471 64 T N 4.026 118.693 114.554 0.189 0.000 2.788 64 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 64 T C -0.835 173.912 174.700 0.077 0.000 1.009 64 T CA -0.381 61.774 62.100 0.091 0.000 0.949 64 T CB 0.014 68.913 68.868 0.053 0.000 0.946 64 T HN 0.227 nan 8.240 nan 0.000 0.453 65 I N 3.404 123.998 120.570 0.040 0.000 2.339 65 I HA 0.428 4.597 4.170 -0.001 0.000 0.290 65 I C 0.909 177.019 176.117 -0.011 0.000 0.994 65 I CA -0.920 60.380 61.300 -0.001 0.000 1.191 65 I CB 1.151 39.139 38.000 -0.021 0.000 1.343 65 I HN 0.667 nan 8.210 nan 0.000 0.458 66 G N 7.253 116.034 108.800 -0.032 0.000 2.347 66 G HA2 0.645 4.605 3.960 -0.001 0.000 0.314 66 G HA3 0.645 4.605 3.960 -0.001 0.000 0.314 66 G C -0.506 174.408 174.900 0.023 0.000 1.126 66 G CA -0.226 44.858 45.100 -0.027 0.000 0.929 66 G HN 0.444 nan 8.290 nan 0.000 0.441 70 L N -0.344 121.032 121.223 0.254 0.000 2.416 70 L HA 0.701 5.041 4.340 -0.001 0.000 0.262 70 L C 1.101 178.206 176.870 0.391 0.000 1.093 70 L CA -0.907 54.110 54.840 0.294 0.000 0.801 70 L CB 1.629 43.821 42.059 0.220 0.000 1.191 70 L HN 0.226 nan 8.230 nan 0.000 0.459 71 H N -0.556 118.644 119.070 0.218 0.000 1.920 71 H HA 0.151 4.707 4.556 -0.000 0.000 0.186 71 H C 0.706 176.214 175.328 0.301 0.000 0.924 71 H CA 0.507 56.634 56.048 0.133 0.000 1.039 71 H CB 0.297 29.994 29.762 -0.109 0.000 1.126 71 H HN 0.622 nan 8.280 nan 0.000 0.379 72 S N 1.045 116.828 115.700 0.138 0.000 2.669 72 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 72 S C 0.016 174.642 174.600 0.042 0.000 1.225 72 S CA -0.802 57.442 58.200 0.073 0.000 0.991 72 S CB 0.717 63.944 63.200 0.045 0.000 0.987 72 S HN 0.313 nan 8.310 nan 0.000 0.552 73 L N 1.986 123.145 121.223 -0.106 0.000 2.404 73 L HA 0.441 4.780 4.340 -0.001 0.000 0.277 73 L C 0.927 177.717 176.870 -0.134 0.000 1.184 73 L CA -0.177 54.508 54.840 -0.258 0.000 1.013 73 L CB -0.133 41.678 42.059 -0.412 0.000 1.318 73 L HN 1.005 nan 8.230 nan 0.000 0.435 74 A N 1.244 124.055 122.820 -0.015 0.000 2.027 74 A HA 0.006 4.326 4.320 -0.001 0.000 0.196 74 A C 1.706 179.299 177.584 0.015 0.000 1.573 74 A CA 0.129 52.167 52.037 0.002 0.000 1.097 74 A CB 0.153 19.147 19.000 -0.009 0.000 1.196 74 A HN 0.654 nan 8.150 nan 0.000 0.462 75 D N 0.521 120.927 120.400 0.009 0.000 2.310 75 D HA -0.178 4.461 4.640 -0.001 0.000 0.212 75 D C 1.259 177.573 176.300 0.024 0.000 0.965 75 D CA 0.980 54.987 54.000 0.013 0.000 0.879 75 D CB -0.341 40.463 40.800 0.007 0.000 0.921 75 D HN 0.590 nan 8.370 nan 0.000 0.510 76 Q N -0.184 119.636 119.800 0.034 0.000 2.451 76 Q HA 0.029 4.368 4.340 -0.001 0.000 0.206 76 Q C -0.104 175.939 176.000 0.073 0.000 0.947 76 Q CA 0.550 56.383 55.803 0.051 0.000 0.937 76 Q CB 0.438 29.210 28.738 0.057 0.000 1.025 76 Q HN 0.258 nan 8.270 nan 0.000 0.511 77 E N 0.219 120.462 120.200 0.071 0.000 2.267 77 E HA 0.159 4.509 4.350 -0.001 0.000 0.248 77 E C -2.170 174.451 176.600 0.035 0.000 0.899 77 E CA -1.953 54.499 56.400 0.085 0.000 0.764 77 E CB 1.514 31.296 29.700 0.135 0.000 1.227 77 E HN -0.056 nan 8.360 nan 0.000 0.421 78 P HA -0.108 nan 4.420 nan 0.000 0.221 78 P C 1.084 178.372 177.300 -0.020 0.000 1.145 78 P CA 0.980 64.078 63.100 -0.004 0.000 0.795 78 P CB 0.420 32.115 31.700 -0.009 0.000 0.775 79 G N -1.259 107.517 108.800 -0.040 0.000 3.233 79 G HA2 0.061 4.021 3.960 -0.001 0.000 0.234 79 G HA3 0.061 4.021 3.960 -0.001 0.000 0.234 79 G C 0.233 175.111 174.900 -0.037 0.000 1.137 79 G CA 0.027 45.092 45.100 -0.058 0.000 0.763 79 G HN 0.338 nan 8.290 nan 0.000 0.549 80 S N -0.171 115.525 115.700 -0.005 0.000 2.572 80 S HA 0.430 4.900 4.470 -0.001 0.000 0.279 80 S C -0.281 174.322 174.600 0.006 0.000 1.341 80 S CA -0.260 57.950 58.200 0.016 0.000 1.043 80 S CB 1.474 64.696 63.200 0.037 0.000 0.887 80 S HN 0.287 nan 8.310 nan 0.000 0.516 81 Q N 1.808 121.614 119.800 0.010 0.000 2.320 81 Q HA 0.385 4.725 4.340 -0.001 0.000 0.268 81 Q C -1.154 174.849 176.000 0.005 0.000 1.023 81 Q CA -0.528 55.278 55.803 0.004 0.000 0.744 81 Q CB 1.736 30.476 28.738 0.004 0.000 1.246 81 Q HN 0.610 nan 8.270 nan 0.000 0.462 82 M N 3.402 123.001 119.600 -0.001 0.000 2.061 82 M HA 0.367 4.846 4.480 -0.001 0.000 0.346 82 M C -0.337 175.961 176.300 -0.002 0.000 1.112 82 M CA -0.704 54.594 55.300 -0.004 0.000 1.021 82 M CB 0.630 33.225 32.600 -0.008 0.000 1.530 82 M HN 0.447 nan 8.290 nan 0.000 0.437 83 V N 0.900 120.815 119.914 0.000 0.000 2.769 83 V HA 0.710 4.829 4.120 -0.001 0.000 0.312 83 V C -0.145 175.953 176.094 0.007 0.000 1.061 83 V CA -0.823 61.476 62.300 -0.002 0.000 0.931 83 V CB 2.487 34.306 31.823 -0.008 0.000 1.010 83 V HN 0.668 nan 8.190 nan 0.000 0.433 84 E N 1.969 122.171 120.200 0.003 0.000 2.283 84 E HA 0.835 5.184 4.350 -0.001 0.000 0.271 84 E C -0.151 176.459 176.600 0.016 0.000 1.031 84 E CA -0.230 56.181 56.400 0.018 0.000 0.868 84 E CB 1.888 31.591 29.700 0.005 0.000 1.094 84 E HN 1.264 nan 8.360 nan 0.000 0.401 85 A N 0.487 123.344 122.820 0.062 0.000 2.547 85 A HA 0.496 4.816 4.320 -0.001 0.000 0.297 85 A C -0.009 177.656 177.584 0.136 0.000 1.056 85 A CA -0.188 51.889 52.037 0.067 0.000 0.688 85 A CB 1.188 20.217 19.000 0.049 0.000 1.282 85 A HN 0.577 nan 8.150 nan 0.000 0.400 86 S N 1.063 116.810 115.700 0.077 0.000 2.744 86 S HA 0.284 4.753 4.470 -0.001 0.000 0.265 86 S C -0.005 174.645 174.600 0.084 0.000 1.065 86 S CA 0.008 58.240 58.200 0.054 0.000 1.191 86 S CB -0.217 62.983 63.200 -0.001 0.000 1.150 86 S HN 0.863 nan 8.310 nan 0.000 0.646 87 L N 2.923 124.194 121.223 0.080 0.000 2.265 87 L HA 0.661 5.001 4.340 -0.001 0.000 0.289 87 L C -1.230 175.748 176.870 0.181 0.000 1.033 87 L CA -0.125 54.775 54.840 0.100 0.000 0.814 87 L CB 1.500 43.567 42.059 0.014 0.000 1.203 87 L HN 0.172 nan 8.230 nan 0.000 0.423 88 S N 3.565 119.440 115.700 0.292 0.000 2.482 88 S HA 0.578 5.047 4.470 -0.001 0.000 0.303 88 S C -0.604 174.207 174.600 0.352 0.000 1.091 88 S CA -0.538 57.885 58.200 0.372 0.000 1.057 88 S CB 2.126 65.661 63.200 0.559 0.000 1.031 88 S HN 0.384 nan 8.310 nan 0.000 0.485 89 V N 3.895 124.019 119.914 0.350 0.000 2.325 89 V HA 0.382 4.502 4.120 -0.001 0.000 0.280 89 V C 0.057 176.390 176.094 0.398 0.000 1.016 89 V CA -0.708 61.790 62.300 0.330 0.000 0.818 89 V CB 0.759 32.742 31.823 0.267 0.000 1.019 89 V HN 0.717 nan 8.190 nan 0.000 0.434 90 R N 2.105 122.776 120.500 0.286 0.000 2.490 90 R HA 0.338 4.678 4.340 -0.001 0.000 0.278 90 R C 0.411 176.794 176.300 0.138 0.000 1.069 90 R CA -0.625 55.578 56.100 0.172 0.000 1.080 90 R CB 0.597 30.916 30.300 0.031 0.000 1.030 90 R HN 0.712 nan 8.270 nan 0.000 0.491 91 H N 3.915 122.843 119.070 -0.236 0.000 2.928 91 H HA 0.014 4.569 4.556 -0.001 0.000 0.338 91 H C -1.610 173.597 175.328 -0.202 0.000 1.047 91 H CA -1.410 54.269 56.048 -0.615 0.000 1.435 91 H CB 1.379 30.582 29.762 -0.932 0.000 1.428 91 H HN 0.378 nan 8.280 nan 0.000 0.590 92 P HA -0.089 nan 4.420 nan 0.000 0.225 92 P C 0.506 177.777 177.300 -0.048 0.000 1.148 92 P CA 0.986 63.975 63.100 -0.186 0.000 0.779 92 P CB 0.381 31.963 31.700 -0.196 0.000 0.780 93 E N -1.942 118.322 120.200 0.106 0.000 2.465 93 E HA 0.038 4.387 4.350 -0.001 0.000 0.195 93 E C 0.032 176.690 176.600 0.096 0.000 1.028 93 E CA -0.690 55.792 56.400 0.137 0.000 0.899 93 E CB -0.503 29.320 29.700 0.206 0.000 1.032 93 E HN 0.297 nan 8.360 nan 0.000 0.468 94 Y N 2.732 123.032 120.300 -0.000 0.000 2.810 94 Y HA -0.172 4.377 4.550 -0.001 0.000 0.332 94 Y C 1.070 176.926 175.900 -0.072 0.000 1.243 94 Y CA 0.621 58.686 58.100 -0.058 0.000 1.537 94 Y CB -0.219 38.212 38.460 -0.049 0.000 1.265 94 Y HN 0.244 nan 8.280 nan 0.000 0.572 95 N N 2.784 121.057 118.700 -0.711 0.000 2.828 95 N HA -0.291 4.449 4.740 -0.001 0.000 0.248 95 N C -0.478 174.807 175.510 -0.374 0.000 1.044 95 N CA 0.760 53.385 53.050 -0.708 0.000 0.851 95 N CB -0.457 37.439 38.487 -0.985 0.000 1.136 95 N HN 0.775 nan 8.380 nan 0.000 0.572 96 R N 0.748 121.082 120.500 -0.277 0.000 2.467 96 R HA 0.394 4.734 4.340 -0.001 0.000 0.299 96 R C -2.878 173.265 176.300 -0.263 0.000 1.120 96 R CA -1.371 54.604 56.100 -0.207 0.000 0.940 96 R CB 1.493 31.712 30.300 -0.135 0.000 1.161 96 R HN -0.086 nan 8.270 nan 0.000 0.506 97 P HA 0.041 nan 4.420 nan 0.000 0.286 97 P C -0.498 176.674 177.300 -0.214 0.000 1.293 97 P CA -0.802 62.190 63.100 -0.180 0.000 0.770 97 P CB 0.450 32.091 31.700 -0.100 0.000 1.206 98 L N 1.200 122.317 121.223 -0.176 0.000 2.678 98 L HA -0.127 4.213 4.340 -0.001 0.000 0.285 98 L C 0.773 177.496 176.870 -0.245 0.000 1.233 98 L CA 0.943 55.657 54.840 -0.211 0.000 0.920 98 L CB -1.507 40.450 42.059 -0.168 0.000 1.176 98 L HN 0.364 nan 8.230 nan 0.000 0.495 99 L N 2.239 123.284 121.223 -0.296 0.000 5.081 99 L HA -0.301 4.038 4.340 -0.001 0.000 0.423 99 L C 0.899 177.710 176.870 -0.098 0.000 1.019 99 L CA 0.714 55.392 54.840 -0.270 0.000 1.223 99 L CB -2.053 39.662 42.059 -0.574 0.000 1.940 99 L HN 0.869 nan 8.230 nan 0.000 0.675 100 A N 0.052 122.781 122.820 -0.153 0.000 2.272 100 A HA 0.566 4.886 4.320 -0.001 0.000 0.275 100 A C 0.976 178.535 177.584 -0.043 0.000 1.096 100 A CA 0.710 52.674 52.037 -0.123 0.000 0.822 100 A CB 0.060 18.803 19.000 -0.429 0.000 1.088 100 A HN 0.525 nan 8.150 nan 0.000 0.495 101 N N -0.243 118.447 118.700 -0.017 0.000 2.714 101 N HA -0.159 4.580 4.740 -0.001 0.000 0.253 101 N C -0.925 174.540 175.510 -0.075 0.000 1.024 101 N CA 0.967 53.949 53.050 -0.113 0.000 0.726 101 N CB -0.769 37.649 38.487 -0.115 0.000 0.908 101 N HN 0.677 nan 8.380 nan 0.000 0.542 102 D N 1.419 121.812 120.400 -0.012 0.000 2.688 102 D HA 0.261 4.901 4.640 -0.001 0.000 0.228 102 D C -0.276 175.930 176.300 -0.156 0.000 1.116 102 D CA -0.090 53.931 54.000 0.035 0.000 1.023 102 D CB -0.150 40.763 40.800 0.189 0.000 1.100 102 D HN 0.515 nan 8.370 nan 0.000 0.487 103 L N -1.231 119.818 121.223 -0.290 0.000 2.469 103 L HA 0.728 5.067 4.340 -0.001 0.000 0.256 103 L C -1.196 175.587 176.870 -0.144 0.000 1.006 103 L CA -1.123 53.574 54.840 -0.238 0.000 0.832 103 L CB 2.341 44.203 42.059 -0.329 0.000 1.421 103 L HN 0.006 nan 8.230 nan 0.000 0.410 104 M N 2.626 122.238 119.600 0.020 0.000 2.413 104 M HA 0.543 5.022 4.480 -0.001 0.000 0.287 104 M C -2.394 174.040 176.300 0.224 0.000 1.186 104 M CA -0.460 54.938 55.300 0.162 0.000 0.927 104 M CB 2.509 35.162 32.600 0.090 0.000 1.715 104 M HN 0.756 nan 8.290 nan 0.000 0.478 105 L N 5.065 126.476 121.223 0.314 0.000 2.282 105 L HA 0.552 4.892 4.340 -0.001 0.000 0.288 105 L C -0.854 176.235 176.870 0.363 0.000 1.033 105 L CA -0.810 54.206 54.840 0.292 0.000 0.807 105 L CB 1.684 43.821 42.059 0.130 0.000 1.209 105 L HN 0.583 nan 8.230 nan 0.000 0.423 106 I N 4.019 124.746 120.570 0.262 0.000 2.330 106 I HA 0.233 4.403 4.170 -0.001 0.000 0.289 106 I C 0.155 176.254 176.117 -0.030 0.000 1.001 106 I CA -0.493 60.849 61.300 0.070 0.000 1.193 106 I CB 1.442 39.309 38.000 -0.222 0.000 1.345 106 I HN 0.554 nan 8.210 nan 0.000 0.461 107 K N 7.433 127.628 120.400 -0.341 0.000 2.285 107 K HA 0.450 4.769 4.320 -0.001 0.000 0.286 107 K C -0.540 175.753 176.600 -0.512 0.000 1.072 107 K CA -0.518 55.157 56.287 -1.019 0.000 0.913 107 K CB 0.688 32.328 32.500 -1.433 0.000 1.067 107 K HN 0.498 nan 8.250 nan 0.000 0.479 108 L N 3.742 124.709 121.223 -0.428 0.000 2.467 108 L HA -0.001 4.339 4.340 -0.001 0.000 0.270 108 L C 1.107 177.856 176.870 -0.202 0.000 1.205 108 L CA -0.543 54.165 54.840 -0.220 0.000 0.828 108 L CB 0.443 42.418 42.059 -0.139 0.000 1.101 108 L HN 0.739 nan 8.230 nan 0.000 0.479 109 D N 0.461 120.792 120.400 -0.115 0.000 2.144 109 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 109 D C 0.518 176.769 176.300 -0.082 0.000 0.984 109 D CA 1.436 55.382 54.000 -0.089 0.000 0.834 109 D CB 0.251 41.021 40.800 -0.051 0.000 0.955 109 D HN 0.552 nan 8.370 nan 0.000 0.465 110 E N -0.722 119.437 120.200 -0.069 0.000 2.340 110 E HA 0.310 4.660 4.350 -0.001 0.000 0.273 110 E C -1.035 175.541 176.600 -0.040 0.000 0.891 110 E CA -0.515 55.857 56.400 -0.047 0.000 0.757 110 E CB 1.972 31.655 29.700 -0.028 0.000 1.231 110 E HN -0.138 nan 8.360 nan 0.000 0.439 111 S N 1.718 117.408 115.700 -0.017 0.000 2.573 111 S HA 0.158 4.628 4.470 -0.001 0.000 0.277 111 S C 0.192 174.795 174.600 0.005 0.000 1.346 111 S CA -0.407 57.799 58.200 0.010 0.000 1.034 111 S CB 0.334 63.557 63.200 0.037 0.000 0.879 111 S HN 0.431 nan 8.310 nan 0.000 0.528 112 V N 2.516 122.439 119.914 0.015 0.000 3.036 112 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 112 V C 0.418 176.516 176.094 0.006 0.000 1.070 112 V CA -0.731 61.575 62.300 0.011 0.000 1.056 112 V CB 1.328 33.164 31.823 0.022 0.000 1.084 112 V HN 0.805 nan 8.190 nan 0.000 0.471 113 S N 1.472 117.173 115.700 0.001 0.000 2.410 113 S HA 0.314 4.784 4.470 -0.001 0.000 0.304 113 S C -0.015 174.582 174.600 -0.004 0.000 1.095 113 S CA -0.573 57.625 58.200 -0.003 0.000 1.089 113 S CB -0.256 62.940 63.200 -0.007 0.000 0.968 113 S HN 0.897 nan 8.310 nan 0.000 0.480 114 E N 2.746 122.944 120.200 -0.002 0.000 2.413 114 E HA 0.284 4.634 4.350 -0.001 0.000 0.263 114 E C 0.328 176.923 176.600 -0.009 0.000 1.015 114 E CA -0.019 56.382 56.400 0.002 0.000 0.916 114 E CB 0.731 30.435 29.700 0.006 0.000 0.947 114 E HN 0.752 nan 8.360 nan 0.000 0.440 115 S N 0.966 116.656 115.700 -0.016 0.000 2.998 115 S HA 0.148 4.618 4.470 -0.001 0.000 0.321 115 S C 0.467 175.043 174.600 -0.040 0.000 1.171 115 S CA -0.760 57.421 58.200 -0.032 0.000 0.882 115 S CB 0.950 64.120 63.200 -0.050 0.000 1.301 115 S HN 0.507 nan 8.310 nan 0.000 0.629 116 D N 0.958 121.321 120.400 -0.061 0.000 2.224 116 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 116 D C 1.761 178.004 176.300 -0.096 0.000 0.965 116 D CA 1.988 55.948 54.000 -0.066 0.000 0.852 116 D CB -0.236 40.520 40.800 -0.073 0.000 0.947 116 D HN 0.706 nan 8.370 nan 0.000 0.494 117 T N -2.562 111.906 114.554 -0.143 0.000 3.040 117 T HA 0.282 4.631 4.350 -0.001 0.000 0.250 117 T C 0.941 175.588 174.700 -0.089 0.000 1.058 117 T CA -0.280 61.711 62.100 -0.182 0.000 0.988 117 T CB 0.340 68.936 68.868 -0.454 0.000 0.993 117 T HN 0.010 nan 8.240 nan 0.000 0.519 118 I N 1.035 121.571 120.570 -0.057 0.000 2.478 118 I HA 0.600 4.769 4.170 -0.001 0.000 0.287 118 I C -0.469 175.659 176.117 0.019 0.000 1.042 118 I CA -0.953 60.340 61.300 -0.012 0.000 1.067 118 I CB 2.141 40.141 38.000 -0.001 0.000 1.233 118 I HN -0.011 nan 8.210 nan 0.000 0.431 119 R N 3.375 123.915 120.500 0.067 0.000 2.604 119 R HA 0.467 4.806 4.340 -0.001 0.000 0.270 119 R C -0.808 175.626 176.300 0.224 0.000 1.052 119 R CA -0.491 55.684 56.100 0.125 0.000 0.902 119 R CB 2.309 32.692 30.300 0.138 0.000 1.233 119 R HN 0.785 nan 8.270 nan 0.000 0.455 120 S N 3.197 119.003 115.700 0.176 0.000 2.617 120 S HA 0.509 4.979 4.470 -0.001 0.000 0.269 120 S C 0.159 174.879 174.600 0.199 0.000 1.292 120 S CA -0.734 57.583 58.200 0.195 0.000 1.010 120 S CB 1.259 64.533 63.200 0.123 0.000 0.944 120 S HN 0.571 nan 8.310 nan 0.000 0.536 121 I N 1.222 121.874 120.570 0.136 0.000 2.646 121 I HA 0.465 4.634 4.170 -0.001 0.000 0.299 121 I C -0.173 175.940 176.117 -0.007 0.000 1.036 121 I CA -0.670 60.614 61.300 -0.027 0.000 1.074 121 I CB 2.159 39.904 38.000 -0.426 0.000 1.258 121 I HN 0.964 nan 8.210 nan 0.000 0.430 122 S N 6.531 122.249 115.700 0.030 0.000 2.617 122 S HA 0.555 5.024 4.470 -0.001 0.000 0.269 122 S C -0.235 174.425 174.600 0.099 0.000 1.292 122 S CA -0.766 57.492 58.200 0.097 0.000 1.010 122 S CB 1.124 64.428 63.200 0.173 0.000 0.944 122 S HN 0.469 nan 8.310 nan 0.000 0.536 123 I N 1.655 122.246 120.570 0.035 0.000 2.428 123 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 123 I C 0.896 176.934 176.117 -0.133 0.000 1.019 123 I CA -0.686 60.609 61.300 -0.008 0.000 1.351 123 I CB 0.761 38.769 38.000 0.014 0.000 1.412 123 I HN 0.845 nan 8.210 nan 0.000 0.513 124 A N 5.091 127.823 122.820 -0.147 0.000 2.531 124 A HA 0.320 4.639 4.320 -0.001 0.000 0.236 124 A C 0.557 177.962 177.584 -0.298 0.000 1.062 124 A CA -0.194 51.640 52.037 -0.339 0.000 0.760 124 A CB -0.032 18.862 19.000 -0.176 0.000 0.995 124 A HN 0.830 nan 8.150 nan 0.000 0.501 128 c N 3.521 122.034 118.600 -0.146 0.000 2.520 128 c HA 0.513 5.083 4.570 -0.001 0.000 0.376 128 c C -2.072 171.885 174.090 -0.223 0.000 1.268 128 c CA -0.771 55.450 56.329 -0.180 0.000 2.414 128 c CB 0.012 42.440 42.510 -0.137 0.000 2.521 128 c HN 0.617 nan 8.230 nan 0.000 0.618 129 P HA 0.137 nan 4.420 nan 0.000 0.262 129 P C -0.071 177.108 177.300 -0.201 0.000 1.182 129 P CA 0.582 63.442 63.100 -0.401 0.000 0.761 129 P CB 0.287 31.486 31.700 -0.835 0.000 0.795 133 G N 1.256 110.061 108.800 0.008 0.000 2.213 133 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 133 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 133 G C 0.290 175.189 174.900 -0.001 0.000 0.991 133 G CA 0.348 45.451 45.100 0.004 0.000 0.629 133 G HN 1.372 nan 8.290 nan 0.000 0.517 134 N N 1.102 119.797 118.700 -0.008 0.000 2.483 134 N HA 0.353 5.093 4.740 -0.001 0.000 0.264 134 N C 0.198 175.704 175.510 -0.006 0.000 1.197 134 N CA 0.919 53.961 53.050 -0.014 0.000 0.927 134 N CB 1.172 39.639 38.487 -0.032 0.000 1.065 134 N HN 0.252 nan 8.380 nan 0.000 0.461 135 S N 3.374 119.071 115.700 -0.005 0.000 2.411 135 S HA 0.375 4.845 4.470 -0.001 0.000 0.304 135 S C -0.183 174.414 174.600 -0.004 0.000 1.098 135 S CA -0.687 57.511 58.200 -0.002 0.000 1.068 135 S CB -0.817 62.383 63.200 0.000 0.000 1.032 135 S HN 0.503 nan 8.310 nan 0.000 0.511 136 c N 4.321 122.916 118.600 -0.008 0.000 2.564 136 c HA 0.722 5.292 4.570 -0.001 0.000 0.381 136 c C -0.076 174.010 174.090 -0.007 0.000 1.297 136 c CA -1.059 55.263 56.329 -0.011 0.000 1.846 136 c CB 0.820 43.315 42.510 -0.024 0.000 2.198 136 c HN 0.866 nan 8.230 nan 0.000 0.507 137 L N 1.067 122.293 121.223 0.004 0.000 2.386 137 L HA 0.867 5.207 4.340 -0.001 0.000 0.271 137 L C -0.966 175.922 176.870 0.030 0.000 0.993 137 L CA -0.238 54.616 54.840 0.023 0.000 0.819 137 L CB 1.488 43.579 42.059 0.053 0.000 1.294 137 L HN 0.597 nan 8.230 nan 0.000 0.414 138 V N 4.040 123.974 119.914 0.032 0.000 2.680 138 V HA 0.833 4.952 4.120 -0.001 0.000 0.309 138 V C -0.605 175.514 176.094 0.043 0.000 1.052 138 V CA 0.108 62.444 62.300 0.061 0.000 0.908 138 V CB 2.342 34.223 31.823 0.097 0.000 1.001 138 V HN 0.950 nan 8.190 nan 0.000 0.431 139 S N 4.013 119.734 115.700 0.035 0.000 2.570 139 S HA 1.037 5.506 4.470 -0.001 0.000 0.286 139 S C -0.307 174.222 174.600 -0.118 0.000 1.099 139 S CA -0.150 58.010 58.200 -0.066 0.000 0.913 139 S CB 1.831 64.974 63.200 -0.096 0.000 1.085 139 S HN 1.894 nan 8.310 nan 0.000 0.480 140 G N -0.085 108.566 108.800 -0.248 0.000 2.356 140 G HA2 0.438 4.397 3.960 -0.001 0.000 0.294 140 G HA3 0.438 4.397 3.960 -0.001 0.000 0.294 140 G C -1.317 173.416 174.900 -0.278 0.000 1.423 140 G CA -0.786 44.175 45.100 -0.230 0.000 0.806 140 G HN 0.646 nan 8.290 nan 0.000 0.527 141 W N 1.067 122.360 121.300 -0.012 0.000 3.102 141 W HA 0.372 5.031 4.660 -0.001 0.000 0.401 141 W C 1.041 177.556 176.519 -0.007 0.000 1.070 141 W CA -0.116 57.215 57.345 -0.024 0.000 1.921 141 W CB 0.925 30.363 29.460 -0.036 0.000 1.118 141 W HN 0.792 nan 8.180 nan 0.000 0.647 142 G N 0.769 109.679 108.800 0.183 0.000 2.588 142 G HA2 0.274 4.233 3.960 -0.001 0.000 0.278 142 G HA3 0.274 4.233 3.960 -0.001 0.000 0.278 142 G C -0.376 174.581 174.900 0.095 0.000 1.307 142 G CA -0.632 44.547 45.100 0.132 0.000 1.016 142 G HN -0.164 nan 8.290 nan 0.000 0.503 143 L N -0.389 120.881 121.223 0.079 0.000 2.593 143 L HA 0.079 4.419 4.340 -0.001 0.000 0.287 143 L C 0.814 177.714 176.870 0.049 0.000 1.243 143 L CA 0.474 55.351 54.840 0.062 0.000 0.890 143 L CB -0.014 42.079 42.059 0.057 0.000 1.134 143 L HN 0.258 nan 8.230 nan 0.000 0.502 144 L N 2.576 123.824 121.223 0.042 0.000 2.440 144 L HA 0.432 4.771 4.340 -0.001 0.000 0.262 144 L C 1.523 178.411 176.870 0.030 0.000 1.072 144 L CA -0.314 54.545 54.840 0.032 0.000 0.798 144 L CB 0.460 42.536 42.059 0.028 0.000 1.307 144 L HN 0.738 nan 8.230 nan 0.000 0.475 145 A N 0.562 123.398 122.820 0.026 0.000 1.972 145 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 145 A C 1.629 179.227 177.584 0.023 0.000 1.169 145 A CA 1.913 53.965 52.037 0.024 0.000 0.635 145 A CB -0.921 18.092 19.000 0.021 0.000 0.810 145 A HN 0.922 nan 8.150 nan 0.000 0.446 146 N N -0.776 117.938 118.700 0.022 0.000 2.521 146 N HA 0.335 5.075 4.740 -0.001 0.000 0.188 146 N C 0.845 176.369 175.510 0.023 0.000 1.146 146 N CA 1.096 54.158 53.050 0.021 0.000 0.893 146 N CB -0.401 38.097 38.487 0.019 0.000 0.975 146 N HN 0.959 nan 8.380 nan 0.000 0.451 151 M N 2.800 122.427 119.600 0.046 0.000 2.318 151 M HA 0.413 4.892 4.480 -0.001 0.000 0.347 151 M C -1.728 174.610 176.300 0.062 0.000 1.175 151 M CA -1.972 53.365 55.300 0.062 0.000 1.075 151 M CB 0.642 33.282 32.600 0.066 0.000 1.614 151 M HN 0.305 nan 8.290 nan 0.000 0.456 152 P HA 0.285 nan 4.420 nan 0.000 0.277 152 P C 0.299 177.653 177.300 0.090 0.000 1.271 152 P CA -0.071 63.070 63.100 0.068 0.000 0.795 152 P CB 0.500 32.231 31.700 0.051 0.000 1.101 153 T N -3.498 111.091 114.554 0.058 0.000 3.015 153 T HA 0.223 4.572 4.350 -0.001 0.000 0.250 153 T C 0.946 175.683 174.700 0.062 0.000 1.057 153 T CA 0.302 62.432 62.100 0.050 0.000 1.066 153 T CB -0.507 68.374 68.868 0.020 0.000 0.959 153 T HN 0.430 nan 8.240 nan 0.000 0.488 154 V N -1.228 118.689 119.914 0.005 0.000 3.141 154 V HA 0.773 4.893 4.120 -0.001 0.000 0.312 154 V C -0.403 175.546 176.094 -0.242 0.000 1.157 154 V CA -1.893 60.305 62.300 -0.170 0.000 1.041 154 V CB 1.487 32.944 31.823 -0.610 0.000 1.071 154 V HN 0.192 nan 8.190 nan 0.000 0.441 155 L N 2.702 123.607 121.223 -0.529 0.000 2.559 155 L HA 0.287 4.627 4.340 -0.001 0.000 0.274 155 L C 0.246 176.857 176.870 -0.432 0.000 1.205 155 L CA 1.077 55.417 54.840 -0.833 0.000 0.907 155 L CB 0.009 41.601 42.059 -0.778 0.000 1.153 155 L HN 0.816 nan 8.230 nan 0.000 0.490 156 Q N 4.060 123.632 119.800 -0.380 0.000 2.235 156 Q HA 0.424 4.763 4.340 -0.001 0.000 0.256 156 Q C -1.044 174.864 176.000 -0.154 0.000 0.951 156 Q CA -0.345 55.346 55.803 -0.187 0.000 0.890 156 Q CB 1.913 30.581 28.738 -0.116 0.000 1.279 156 Q HN 0.689 nan 8.270 nan 0.000 0.444 157 c N 1.298 119.849 118.600 -0.083 0.000 2.498 157 c HA 0.799 5.368 4.570 -0.001 0.000 0.316 157 c C -0.335 173.744 174.090 -0.018 0.000 1.209 157 c CA -0.654 55.647 56.329 -0.047 0.000 1.518 157 c CB 1.697 44.185 42.510 -0.036 0.000 2.147 157 c HN 0.627 nan 8.230 nan 0.000 0.483 158 V N 4.051 123.965 119.914 -0.001 0.000 3.012 158 V HA 0.530 4.649 4.120 -0.001 0.000 0.307 158 V C -1.159 174.943 176.094 0.015 0.000 1.166 158 V CA -0.466 61.839 62.300 0.009 0.000 0.974 158 V CB 2.534 34.367 31.823 0.017 0.000 1.040 158 V HN 1.010 nan 8.190 nan 0.000 0.428 159 N N 2.733 121.441 118.700 0.013 0.000 2.456 159 N HA 0.741 5.480 4.740 -0.001 0.000 0.288 159 N C -0.965 174.552 175.510 0.013 0.000 1.059 159 N CA -0.411 52.646 53.050 0.011 0.000 0.946 159 N CB 1.983 40.476 38.487 0.010 0.000 1.150 159 N HN 0.683 nan 8.380 nan 0.000 0.479 160 V N -1.407 118.510 119.914 0.004 0.000 2.925 160 V HA 0.694 4.813 4.120 -0.001 0.000 0.311 160 V C -0.465 175.630 176.094 0.002 0.000 1.104 160 V CA -0.851 61.454 62.300 0.008 0.000 0.954 160 V CB 1.951 33.778 31.823 0.007 0.000 1.022 160 V HN 0.531 nan 8.190 nan 0.000 0.427 161 S N 1.888 117.599 115.700 0.017 0.000 2.489 161 S HA 0.662 5.131 4.470 -0.001 0.000 0.291 161 S C -0.083 174.542 174.600 0.042 0.000 1.151 161 S CA -0.561 57.652 58.200 0.021 0.000 1.082 161 S CB 1.641 64.854 63.200 0.021 0.000 1.019 161 S HN 0.813 nan 8.310 nan 0.000 0.492 162 V N 3.437 123.381 119.914 0.049 0.000 2.763 162 V HA 0.116 4.235 4.120 -0.001 0.000 0.306 162 V C 0.289 176.434 176.094 0.086 0.000 1.059 162 V CA -0.021 62.338 62.300 0.099 0.000 1.138 162 V CB 0.674 32.530 31.823 0.055 0.000 0.940 162 V HN 0.642 nan 8.190 nan 0.000 0.489 163 V N 4.086 124.075 119.914 0.124 0.000 2.732 163 V HA 0.426 4.545 4.120 -0.001 0.000 0.310 163 V C 0.417 176.562 176.094 0.084 0.000 1.053 163 V CA -0.496 61.860 62.300 0.093 0.000 0.957 163 V CB 2.234 34.120 31.823 0.106 0.000 1.018 163 V HN 1.065 nan 8.190 nan 0.000 0.452 164 S N 1.553 117.280 115.700 0.044 0.000 2.579 164 S HA 0.079 4.549 4.470 -0.001 0.000 0.275 164 S C 1.033 175.639 174.600 0.010 0.000 1.345 164 S CA 0.295 58.508 58.200 0.022 0.000 1.031 164 S CB 0.699 63.899 63.200 0.000 0.000 0.892 164 S HN 0.892 nan 8.310 nan 0.000 0.529 165 E N 0.993 121.189 120.200 -0.006 0.000 2.110 165 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 165 E C 1.819 178.311 176.600 -0.182 0.000 0.988 165 E CA 1.454 57.812 56.400 -0.070 0.000 0.804 165 E CB -0.185 29.502 29.700 -0.023 0.000 0.745 165 E HN 0.909 nan 8.360 nan 0.000 0.458 166 E N -0.242 119.896 120.200 -0.103 0.000 2.058 166 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 166 E C 2.069 178.610 176.600 -0.099 0.000 0.997 166 E CA 1.581 57.920 56.400 -0.102 0.000 0.801 166 E CB 0.098 29.765 29.700 -0.055 0.000 0.746 166 E HN 0.164 nan 8.360 nan 0.000 0.450 167 V N 0.368 120.248 119.914 -0.057 0.000 2.307 167 V HA -0.290 3.830 4.120 -0.001 0.000 0.245 167 V C 2.555 178.636 176.094 -0.020 0.000 1.045 167 V CA 1.610 63.894 62.300 -0.028 0.000 1.024 167 V CB -0.377 31.448 31.823 0.004 0.000 0.651 167 V HN 0.612 nan 8.190 nan 0.000 0.449 168 c N 0.846 119.431 118.600 -0.025 0.000 2.413 168 c HA -0.166 4.403 4.570 -0.001 0.000 0.276 168 c C 3.399 177.445 174.090 -0.073 0.000 1.236 168 c CA 1.727 58.082 56.329 0.043 0.000 1.735 168 c CB -1.034 41.511 42.510 0.058 0.000 2.031 168 c HN 0.778 nan 8.230 nan 0.000 0.474 169 S N 0.166 115.577 115.700 -0.482 0.000 2.382 169 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 169 S C 1.827 176.369 174.600 -0.097 0.000 1.027 169 S CA 1.572 59.419 58.200 -0.588 0.000 0.991 169 S CB -0.557 62.197 63.200 -0.744 0.000 0.823 169 S HN 0.765 nan 8.310 nan 0.000 0.469 170 K N 0.733 121.088 120.400 -0.075 0.000 2.167 170 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 170 K C 2.135 178.739 176.600 0.006 0.000 1.052 170 K CA 0.849 57.127 56.287 -0.016 0.000 0.956 170 K CB -0.333 32.149 32.500 -0.029 0.000 0.735 170 K HN 0.329 nan 8.250 nan 0.000 0.451 171 L N -0.445 120.784 121.223 0.009 0.000 2.056 171 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 171 L C 1.473 178.267 176.870 -0.127 0.000 1.078 171 L CA 1.383 56.184 54.840 -0.066 0.000 0.749 171 L CB -0.103 41.913 42.059 -0.073 0.000 0.901 171 L HN 0.191 nan 8.230 nan 0.000 0.433 172 Y N -1.067 119.290 120.300 0.096 0.000 2.468 172 Y HA 0.070 4.619 4.550 -0.001 0.000 0.268 172 Y C 0.869 176.872 175.900 0.172 0.000 1.177 172 Y CA -0.694 57.504 58.100 0.163 0.000 1.265 172 Y CB -0.070 38.540 38.460 0.250 0.000 1.103 172 Y HN 0.115 nan 8.280 nan 0.000 0.522 173 D N 2.551 123.089 120.400 0.229 0.000 2.488 173 D HA -0.042 4.597 4.640 -0.001 0.000 0.238 173 D C -1.648 174.737 176.300 0.142 0.000 1.138 173 D CA -0.599 53.512 54.000 0.184 0.000 0.873 173 D CB 1.415 42.281 40.800 0.109 0.000 1.183 173 D HN 0.159 nan 8.370 nan 0.000 0.458 174 P HA 0.135 nan 4.420 nan 0.000 0.261 174 P C 1.261 178.658 177.300 0.162 0.000 1.352 174 P CA -0.044 63.139 63.100 0.138 0.000 0.891 174 P CB 0.301 32.053 31.700 0.086 0.000 1.383 175 L N -1.481 119.869 121.223 0.211 0.000 2.341 175 L HA 0.052 4.391 4.340 -0.001 0.000 0.214 175 L C 1.265 178.283 176.870 0.246 0.000 1.115 175 L CA 0.034 54.990 54.840 0.193 0.000 0.820 175 L CB -0.605 41.587 42.059 0.221 0.000 0.944 175 L HN 0.005 nan 8.230 nan 0.000 0.452 176 Y N 1.012 121.447 120.300 0.225 0.000 2.620 176 Y HA 0.074 4.624 4.550 -0.001 0.000 0.330 176 Y C 0.048 176.071 175.900 0.205 0.000 1.186 176 Y CA -0.040 58.182 58.100 0.204 0.000 1.467 176 Y CB 0.195 38.764 38.460 0.183 0.000 1.262 176 Y HN 0.051 nan 8.280 nan 0.000 0.550 177 H N 6.188 124.729 119.070 -0.882 0.000 2.961 177 H HA 0.362 4.917 4.556 -0.001 0.000 0.371 177 H C -2.371 172.453 175.328 -0.840 0.000 1.190 177 H CA -2.446 53.251 56.048 -0.586 0.000 1.138 177 H CB 2.517 32.138 29.762 -0.234 0.000 1.816 177 H HN 0.350 nan 8.280 nan 0.000 0.551 178 P HA -0.111 nan 4.420 nan 0.000 0.226 178 P C 0.564 177.779 177.300 -0.142 0.000 1.146 178 P CA 1.493 64.366 63.100 -0.379 0.000 0.773 178 P CB 0.140 31.647 31.700 -0.321 0.000 0.772 179 S N -2.888 112.840 115.700 0.046 0.000 2.650 179 S HA 0.187 4.656 4.470 -0.001 0.000 0.219 179 S C 0.629 175.369 174.600 0.234 0.000 0.960 179 S CA -0.014 58.351 58.200 0.274 0.000 0.925 179 S CB -0.812 62.685 63.200 0.496 0.000 0.775 179 S HN 0.020 nan 8.310 nan 0.000 0.525 180 M N 1.031 120.682 119.600 0.085 0.000 2.644 180 M HA 0.718 5.197 4.480 -0.001 0.000 0.304 180 M C -1.039 175.434 176.300 0.288 0.000 1.215 180 M CA -1.078 54.280 55.300 0.096 0.000 0.871 180 M CB 2.274 34.844 32.600 -0.050 0.000 1.740 180 M HN 0.324 nan 8.290 nan 0.000 0.464 181 F N -1.214 118.813 119.950 0.127 0.000 2.668 181 F HA 0.820 5.347 4.527 -0.001 0.000 0.309 181 F C -1.795 174.095 175.800 0.150 0.000 1.117 181 F CA -1.193 56.910 58.000 0.171 0.000 0.951 181 F CB 0.922 39.996 39.000 0.124 0.000 1.323 181 F HN 0.539 nan 8.300 nan 0.000 0.451 182 c N 2.411 121.162 118.600 0.251 0.000 2.391 182 c HA 0.991 5.560 4.570 -0.001 0.000 0.339 182 c C 0.039 174.249 174.090 0.200 0.000 1.205 182 c CA -0.060 56.347 56.329 0.131 0.000 1.937 182 c CB 0.562 43.167 42.510 0.158 0.000 2.341 182 c HN 1.105 nan 8.230 nan 0.000 0.516 183 A N 2.192 125.105 122.820 0.156 0.000 2.520 183 A HA 0.936 5.255 4.320 -0.001 0.000 0.298 183 A C -0.050 177.614 177.584 0.132 0.000 1.051 183 A CA 0.479 52.577 52.037 0.101 0.000 0.690 183 A CB 1.004 19.938 19.000 -0.111 0.000 1.281 183 A HN 2.413 nan 8.150 nan 0.000 0.402 184 G N 0.535 109.389 108.800 0.089 0.000 2.445 184 G HA2 0.503 4.463 3.960 -0.001 0.000 0.212 184 G HA3 0.503 4.463 3.960 -0.001 0.000 0.212 184 G C 1.237 176.183 174.900 0.078 0.000 1.217 184 G CA 1.061 46.212 45.100 0.085 0.000 1.002 184 G HN 2.920 nan 8.290 nan 0.000 0.574 185 G N -0.177 108.667 108.800 0.073 0.000 2.341 185 G HA2 0.296 4.256 3.960 -0.001 0.000 0.278 185 G HA3 0.296 4.256 3.960 -0.001 0.000 0.278 185 G C 0.985 175.911 174.900 0.042 0.000 1.111 185 G CA 1.435 46.571 45.100 0.060 0.000 0.982 185 G HN 2.958 nan 8.290 nan 0.000 0.502 186 D N -1.662 118.749 120.400 0.018 0.000 2.990 186 D HA -0.386 4.254 4.640 -0.001 0.000 0.209 186 D C 0.999 177.312 176.300 0.021 0.000 1.136 186 D CA 2.353 56.364 54.000 0.018 0.000 0.973 186 D CB -1.546 39.265 40.800 0.018 0.000 1.100 186 D HN 1.677 nan 8.370 nan 0.000 0.386 187 Q N -1.101 118.714 119.800 0.025 0.000 2.457 187 Q HA -0.264 4.076 4.340 -0.001 0.000 0.283 187 Q C -0.705 175.314 176.000 0.032 0.000 1.234 187 Q CA 1.488 57.307 55.803 0.028 0.000 0.877 187 Q CB -1.515 27.238 28.738 0.024 0.000 1.250 187 Q HN 0.623 nan 8.270 nan 0.000 0.481 188 K N 1.072 121.493 120.400 0.035 0.000 2.234 188 K HA 0.415 4.734 4.320 -0.001 0.000 0.282 188 K C -0.216 176.417 176.600 0.054 0.000 1.039 188 K CA -0.325 55.985 56.287 0.039 0.000 0.928 188 K CB 1.031 33.551 32.500 0.033 0.000 1.039 188 K HN 0.075 nan 8.250 nan 0.000 0.470 189 D N 0.258 120.694 120.400 0.060 0.000 2.692 189 D HA 0.163 4.802 4.640 -0.001 0.000 0.290 189 D C -1.030 175.319 176.300 0.081 0.000 1.281 189 D CA -0.393 53.656 54.000 0.082 0.000 0.804 189 D CB 1.334 42.173 40.800 0.064 0.000 1.331 189 D HN 0.432 nan 8.370 nan 0.000 0.432 190 S N -0.450 115.306 115.700 0.092 0.000 2.738 190 S HA 0.846 5.315 4.470 -0.001 0.000 0.284 190 S C -0.046 174.575 174.600 0.035 0.000 1.146 190 S CA -0.480 57.761 58.200 0.070 0.000 0.997 190 S CB 1.577 64.829 63.200 0.087 0.000 1.081 190 S HN 0.760 nan 8.310 nan 0.000 0.553 191 C N -0.398 118.925 119.300 0.038 0.000 3.266 191 C HA 0.515 4.975 4.460 -0.001 0.000 0.369 191 C C -1.293 173.733 174.990 0.060 0.000 1.580 191 C CA -0.820 58.224 59.018 0.043 0.000 1.165 191 C CB 0.086 27.855 27.740 0.047 0.000 1.835 191 C HN 1.059 nan 8.230 nan 0.000 0.433 192 N N 0.757 119.497 118.700 0.067 0.000 2.357 192 N HA 0.396 5.136 4.740 -0.001 0.000 0.257 192 N C 0.918 176.487 175.510 0.099 0.000 1.250 192 N CA 2.195 55.297 53.050 0.087 0.000 0.862 192 N CB 0.286 38.820 38.487 0.079 0.000 1.066 192 N HN 1.345 nan 8.380 nan 0.000 0.468 193 G N 1.485 110.358 108.800 0.121 0.000 2.234 193 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.235 193 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.235 193 G C 0.511 175.487 174.900 0.127 0.000 0.997 193 G CA 0.060 45.236 45.100 0.127 0.000 0.623 193 G HN 0.592 nan 8.290 nan 0.000 0.514 194 D N 1.149 121.616 120.400 0.111 0.000 2.339 194 D HA 0.218 4.857 4.640 -0.001 0.000 0.217 194 D C 1.239 177.592 176.300 0.089 0.000 1.050 194 D CA 0.591 54.651 54.000 0.099 0.000 0.856 194 D CB 0.203 41.048 40.800 0.076 0.000 0.922 194 D HN 0.352 nan 8.370 nan 0.000 0.518 195 S N -0.251 115.513 115.700 0.107 0.000 2.573 195 S HA 0.225 4.695 4.470 -0.001 0.000 0.297 195 S C 1.613 176.219 174.600 0.010 0.000 1.280 195 S CA 0.874 59.141 58.200 0.111 0.000 1.061 195 S CB 0.726 64.076 63.200 0.249 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.293 111.085 108.800 -0.013 0.000 2.212 196 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.266 196 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.266 196 G C 0.468 175.392 174.900 0.040 0.000 0.978 196 G CA 0.111 45.193 45.100 -0.029 0.000 0.632 196 G HN 1.146 nan 8.290 nan 0.000 0.537 197 G N 0.624 109.469 108.800 0.075 0.000 2.634 197 G HA2 0.579 4.539 3.960 -0.001 0.000 0.255 197 G HA3 0.579 4.539 3.960 -0.001 0.000 0.255 197 G C -1.814 173.173 174.900 0.144 0.000 1.205 197 G CA -0.169 44.999 45.100 0.112 0.000 0.884 197 G HN 0.378 nan 8.290 nan 0.000 0.549 198 P HA 0.327 nan 4.420 nan 0.000 0.284 198 P C -0.972 176.415 177.300 0.145 0.000 1.258 198 P CA -0.518 62.679 63.100 0.163 0.000 0.824 198 P CB 1.982 33.804 31.700 0.204 0.000 1.038 199 L N 3.208 124.493 121.223 0.104 0.000 2.342 199 L HA 0.466 4.805 4.340 -0.001 0.000 0.276 199 L C -1.154 175.728 176.870 0.021 0.000 0.997 199 L CA -0.969 53.884 54.840 0.021 0.000 0.838 199 L CB 0.694 42.678 42.059 -0.125 0.000 1.224 199 L HN 0.136 nan 8.230 nan 0.000 0.416 200 I N 4.782 125.356 120.570 0.006 0.000 2.336 200 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 200 I C -0.517 175.587 176.117 -0.022 0.000 0.991 200 I CA -0.065 61.212 61.300 -0.037 0.000 1.227 200 I CB 1.345 39.327 38.000 -0.030 0.000 1.366 200 I HN 0.501 nan 8.210 nan 0.000 0.466 201 c N 4.428 123.014 118.600 -0.022 0.000 2.482 201 c HA 0.386 4.956 4.570 -0.001 0.000 0.317 201 c C 0.616 174.713 174.090 0.011 0.000 1.197 201 c CA -1.054 55.268 56.329 -0.011 0.000 1.432 201 c CB 0.344 42.839 42.510 -0.025 0.000 2.062 201 c HN 0.996 nan 8.230 nan 0.000 0.471 202 N N 1.930 120.624 118.700 -0.010 0.000 2.735 202 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 202 N C 0.445 175.850 175.510 -0.175 0.000 1.083 202 N CA 0.905 53.941 53.050 -0.024 0.000 0.703 202 N CB -0.939 37.598 38.487 0.083 0.000 1.005 202 N HN 1.564 nan 8.380 nan 0.000 0.550 209 L N 2.578 123.769 121.223 -0.054 0.000 2.385 209 L HA 0.272 4.611 4.340 -0.001 0.000 0.281 209 L C 0.731 177.606 176.870 0.009 0.000 1.106 209 L CA 0.508 55.295 54.840 -0.088 0.000 0.856 209 L CB 1.007 43.007 42.059 -0.098 0.000 1.186 209 L HN 0.802 nan 8.230 nan 0.000 0.453 210 Q N 3.495 123.314 119.800 0.031 0.000 2.259 210 Q HA 0.383 4.723 4.340 -0.001 0.000 0.201 210 Q C 0.454 176.587 176.000 0.221 0.000 0.938 210 Q CA 0.846 56.673 55.803 0.040 0.000 0.872 210 Q CB 0.528 29.247 28.738 -0.032 0.000 0.971 210 Q HN 0.817 nan 8.270 nan 0.000 0.494 211 G N -1.039 107.942 108.800 0.301 0.000 2.687 211 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 211 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 211 G C -1.887 173.168 174.900 0.258 0.000 1.420 211 G CA -0.817 44.530 45.100 0.412 0.000 0.796 211 G HN 0.080 nan 8.290 nan 0.000 0.485 212 L N 0.350 121.716 121.223 0.239 0.000 2.362 212 L HA 0.482 4.822 4.340 -0.001 0.000 0.271 212 L C 0.096 177.068 176.870 0.169 0.000 1.002 212 L CA -1.241 53.706 54.840 0.177 0.000 0.818 212 L CB 2.259 44.373 42.059 0.091 0.000 1.298 212 L HN 0.256 nan 8.230 nan 0.000 0.420 213 V N 1.907 121.904 119.914 0.138 0.000 2.493 213 V HA -0.056 4.063 4.120 -0.001 0.000 0.292 213 V C 0.890 176.926 176.094 -0.097 0.000 1.016 213 V CA 0.842 63.085 62.300 -0.096 0.000 1.097 213 V CB 0.936 32.758 31.823 -0.002 0.000 0.947 213 V HN 0.989 nan 8.190 nan 0.000 0.479 214 S N 4.524 120.067 115.700 -0.262 0.000 2.877 214 S HA 0.454 4.924 4.470 -0.001 0.000 0.230 214 S C 0.026 174.690 174.600 0.107 0.000 0.999 214 S CA 0.354 58.566 58.200 0.019 0.000 0.866 214 S CB 0.364 63.570 63.200 0.010 0.000 0.819 214 S HN 0.770 nan 8.310 nan 0.000 0.607 215 F N -1.653 118.151 119.950 -0.244 0.000 2.877 215 F HA 0.793 5.320 4.527 -0.001 0.000 0.319 215 F C -0.235 175.448 175.800 -0.194 0.000 1.174 215 F CA -0.294 57.593 58.000 -0.189 0.000 0.903 215 F CB 0.820 39.724 39.000 -0.160 0.000 1.357 215 F HN 0.349 nan 8.300 nan 0.000 0.472 216 G N 0.555 109.418 108.800 0.105 0.000 2.510 216 G HA2 0.535 4.495 3.960 -0.001 0.000 0.277 216 G HA3 0.535 4.495 3.960 -0.001 0.000 0.277 216 G C -2.208 172.854 174.900 0.270 0.000 1.223 216 G CA -1.151 43.993 45.100 0.074 0.000 0.887 216 G HN 0.701 nan 8.290 nan 0.000 0.485 217 K N -0.441 120.072 120.400 0.189 0.000 2.340 217 K HA 0.746 5.065 4.320 -0.001 0.000 0.244 217 K C -0.700 175.954 176.600 0.089 0.000 0.973 217 K CA -0.596 55.780 56.287 0.149 0.000 0.828 217 K CB 2.517 35.087 32.500 0.117 0.000 1.226 217 K HN 0.710 nan 8.250 nan 0.000 0.437 218 A N 2.555 125.417 122.820 0.070 0.000 2.330 218 A HA 0.541 4.860 4.320 -0.001 0.000 0.327 218 A C -1.882 175.725 177.584 0.038 0.000 1.155 218 A CA -1.282 50.785 52.037 0.051 0.000 0.803 218 A CB 0.167 19.194 19.000 0.046 0.000 1.208 218 A HN 0.598 nan 8.150 nan 0.000 0.477 219 P HA 0.124 nan 4.420 nan 0.000 0.323 219 P C 1.060 178.383 177.300 0.039 0.000 1.435 219 P CA 0.789 63.910 63.100 0.034 0.000 0.853 219 P CB -0.297 31.420 31.700 0.027 0.000 2.066 220 G N -0.647 108.178 108.800 0.042 0.000 2.420 220 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.305 220 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.305 220 G C 0.227 175.148 174.900 0.034 0.000 0.971 220 G CA 0.627 45.751 45.100 0.040 0.000 0.843 220 G HN 0.625 nan 8.290 nan 0.000 0.512 221 Q N -0.957 118.864 119.800 0.034 0.000 2.352 221 Q HA 0.424 4.764 4.340 -0.001 0.000 0.260 221 Q C 0.644 176.658 176.000 0.025 0.000 0.976 221 Q CA -0.601 55.218 55.803 0.025 0.000 0.881 221 Q CB 1.518 30.268 28.738 0.020 0.000 1.235 221 Q HN 0.154 nan 8.270 nan 0.000 0.419 222 V N 2.121 122.046 119.914 0.018 0.000 2.521 222 V HA 0.211 4.330 4.120 -0.001 0.000 0.286 222 V C 1.266 177.368 176.094 0.013 0.000 1.034 222 V CA 1.285 63.596 62.300 0.018 0.000 1.045 222 V CB 0.349 32.180 31.823 0.013 0.000 0.974 222 V HN 1.127 nan 8.190 nan 0.000 0.480 223 G N 3.927 112.738 108.800 0.018 0.000 2.157 223 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 223 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 223 G C 0.015 174.919 174.900 0.007 0.000 0.979 223 G CA -0.016 45.090 45.100 0.011 0.000 0.650 223 G HN 0.967 nan 8.290 nan 0.000 0.529 224 V N 2.613 122.540 119.914 0.022 0.000 2.315 224 V HA 0.379 4.499 4.120 -0.001 0.000 0.265 224 V C -1.499 174.652 176.094 0.096 0.000 1.019 224 V CA -1.206 61.111 62.300 0.029 0.000 0.824 224 V CB 1.346 33.174 31.823 0.010 0.000 1.072 224 V HN 0.276 nan 8.190 nan 0.000 0.448 225 P HA 0.215 nan 4.420 nan 0.000 0.272 225 P C 0.462 177.849 177.300 0.146 0.000 1.230 225 P CA 0.299 63.487 63.100 0.147 0.000 0.788 225 P CB 1.265 33.055 31.700 0.151 0.000 0.949 226 G N 0.214 109.064 108.800 0.082 0.000 2.572 226 G HA2 0.427 4.387 3.960 -0.001 0.000 0.261 226 G HA3 0.427 4.387 3.960 -0.001 0.000 0.261 226 G C -0.647 174.057 174.900 -0.327 0.000 1.197 226 G CA -0.462 44.558 45.100 -0.133 0.000 0.870 226 G HN 0.362 nan 8.290 nan 0.000 0.548 227 V N 0.789 120.213 119.914 -0.817 0.000 2.513 227 V HA 0.501 4.621 4.120 -0.001 0.000 0.299 227 V C -0.979 174.493 176.094 -1.037 0.000 1.035 227 V CA -0.548 61.181 62.300 -0.952 0.000 0.889 227 V CB 1.051 31.877 31.823 -1.662 0.000 0.988 227 V HN 0.613 nan 8.190 nan 0.000 0.440 228 Y N 0.450 120.338 120.300 -0.686 0.000 2.536 228 Y HA 0.482 5.031 4.550 -0.001 0.000 0.347 228 Y C 0.712 176.387 175.900 -0.376 0.000 1.000 228 Y CA -0.959 56.782 58.100 -0.599 0.000 1.051 228 Y CB 1.790 39.659 38.460 -0.984 0.000 1.259 228 Y HN 0.530 nan 8.280 nan 0.000 0.468 229 T N 1.791 116.363 114.554 0.030 0.000 2.834 229 T HA -0.006 4.343 4.350 -0.001 0.000 0.298 229 T C 0.211 175.131 174.700 0.366 0.000 0.966 229 T CA -0.298 61.889 62.100 0.146 0.000 1.141 229 T CB -0.130 68.785 68.868 0.077 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 N N 3.628 122.606 118.700 0.464 0.000 2.739 230 N HA 0.113 4.852 4.740 -0.001 0.000 0.266 230 N C 1.167 176.925 175.510 0.414 0.000 1.168 230 N CA -0.298 53.069 53.050 0.528 0.000 1.055 230 N CB -0.401 38.320 38.487 0.390 0.000 1.393 230 N HN 0.570 nan 8.380 nan 0.000 0.514 231 L N 0.609 122.051 121.223 0.364 0.000 2.191 231 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 231 L C 2.387 179.382 176.870 0.208 0.000 1.103 231 L CA 0.750 55.791 54.840 0.336 0.000 0.769 231 L CB -0.695 41.495 42.059 0.219 0.000 0.908 231 L HN 0.615 nan 8.230 nan 0.000 0.438 232 c N -1.129 117.511 118.600 0.066 0.000 2.409 232 c HA -0.070 4.499 4.570 -0.001 0.000 0.288 232 c C 2.217 176.267 174.090 -0.066 0.000 1.395 232 c CA -0.011 56.300 56.329 -0.031 0.000 1.792 232 c CB -0.812 41.639 42.510 -0.098 0.000 1.847 232 c HN 0.337 nan 8.230 nan 0.000 0.534 233 K N 0.020 120.352 120.400 -0.115 0.000 2.404 233 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 233 K C 0.293 176.492 176.600 -0.669 0.000 1.023 233 K CA 0.501 56.543 56.287 -0.408 0.000 1.094 233 K CB -0.139 32.005 32.500 -0.594 0.000 0.841 233 K HN 0.667 nan 8.250 nan 0.000 0.523 234 F N 0.005 119.985 119.950 0.049 0.000 2.781 234 F HA 0.034 4.560 4.527 -0.001 0.000 0.322 234 F C 1.857 177.768 175.800 0.186 0.000 1.108 234 F CA -0.085 57.996 58.000 0.135 0.000 1.179 234 F CB 0.107 39.188 39.000 0.135 0.000 1.072 234 F HN -0.097 nan 8.300 nan 0.000 0.545 235 T N -2.343 112.332 114.554 0.202 0.000 2.803 235 T HA -0.239 4.110 4.350 -0.001 0.000 0.269 235 T C 1.744 176.508 174.700 0.106 0.000 1.052 235 T CA 1.845 64.022 62.100 0.127 0.000 1.136 235 T CB -0.207 68.682 68.868 0.035 0.000 0.864 235 T HN 0.441 nan 8.240 nan 0.000 0.467 236 E N -0.356 119.913 120.200 0.115 0.000 2.072 236 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 236 E C 1.881 178.557 176.600 0.127 0.000 0.985 236 E CA 1.015 57.468 56.400 0.087 0.000 0.801 236 E CB -0.315 29.431 29.700 0.077 0.000 0.750 236 E HN 0.763 nan 8.360 nan 0.000 0.452 237 W N 1.180 122.529 121.300 0.081 0.000 2.358 237 W HA -0.123 4.536 4.660 -0.001 0.000 0.303 237 W C 1.736 178.272 176.519 0.028 0.000 1.208 237 W CA 1.415 58.821 57.345 0.101 0.000 1.274 237 W CB -0.209 29.416 29.460 0.276 0.000 1.138 237 W HN 0.033 nan 8.180 nan 0.000 0.515 238 I N 0.533 121.137 120.570 0.057 0.000 2.179 238 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 238 I C 2.429 178.319 176.117 -0.377 0.000 1.088 238 I CA 2.024 63.172 61.300 -0.253 0.000 1.357 238 I CB -0.692 37.323 38.000 0.026 0.000 1.051 238 I HN -0.018 nan 8.210 nan 0.000 0.409 239 E N 1.593 121.673 120.200 -0.200 0.000 2.058 239 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 239 E C 2.110 178.551 176.600 -0.266 0.000 0.997 239 E CA 1.772 58.053 56.400 -0.199 0.000 0.801 239 E CB -0.170 29.472 29.700 -0.096 0.000 0.746 239 E HN 0.260 nan 8.360 nan 0.000 0.450 240 K N -0.815 119.434 120.400 -0.252 0.000 2.063 240 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 240 K C 2.016 178.387 176.600 -0.381 0.000 1.048 240 K CA 1.931 58.066 56.287 -0.252 0.000 0.928 240 K CB -0.304 32.086 32.500 -0.184 0.000 0.713 240 K HN 0.168 nan 8.250 nan 0.000 0.442 241 T N 0.633 114.811 114.554 -0.627 0.000 2.674 241 T HA -0.119 4.230 4.350 -0.001 0.000 0.265 241 T C 1.907 176.143 174.700 -0.774 0.000 1.039 241 T CA 1.474 63.132 62.100 -0.738 0.000 1.150 241 T CB -0.232 67.952 68.868 -1.140 0.000 0.864 241 T HN 0.001 nan 8.240 nan 0.000 0.427 242 V N 1.222 120.552 119.914 -0.973 0.000 2.237 242 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 242 V C 2.730 178.529 176.094 -0.493 0.000 1.046 242 V CA 1.734 63.343 62.300 -1.152 0.000 1.007 242 V CB -0.656 30.547 31.823 -1.032 0.000 0.638 242 V HN 0.313 nan 8.190 nan 0.000 0.445 243 Q N -0.324 119.280 119.800 -0.327 0.000 2.170 243 Q HA 0.089 4.429 4.340 -0.001 0.000 0.203 243 Q C 0.882 176.826 176.000 -0.094 0.000 0.976 243 Q CA 1.281 56.994 55.803 -0.149 0.000 0.858 243 Q CB -0.335 28.336 28.738 -0.113 0.000 0.907 243 Q HN 0.745 nan 8.270 nan 0.000 0.433 244 A N 0.000 122.742 122.820 -0.130 0.000 2.254 244 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 244 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 244 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486