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 1g7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL 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 0.000 174.717 174.900 -0.305 0.000 0.946 1 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 2 P HA 0.386 nan 4.420 nan 0.000 0.274 2 P C -1.147 175.842 177.300 -0.518 0.000 1.237 2 P CA 0.056 62.999 63.100 -0.261 0.000 0.793 2 P CB 1.138 32.766 31.700 -0.121 0.000 0.977 3 H N -0.938 118.146 119.070 0.023 0.000 2.928 3 H HA 0.474 5.029 4.556 -0.001 0.000 0.371 3 H C -0.235 175.129 175.328 0.060 0.000 1.186 3 H CA -0.458 55.614 56.048 0.040 0.000 1.134 3 H CB 2.262 32.041 29.762 0.027 0.000 1.824 3 H HN 0.524 nan 8.280 nan 0.000 0.554 4 S N 1.250 117.081 115.700 0.219 0.000 2.595 4 S HA 0.553 5.023 4.470 -0.001 0.000 0.281 4 S C -1.384 173.336 174.600 0.201 0.000 1.117 4 S CA -0.902 57.414 58.200 0.192 0.000 0.873 4 S CB 2.398 65.725 63.200 0.213 0.000 1.108 4 S HN 0.343 nan 8.310 nan 0.000 0.477 5 L N 1.593 122.931 121.223 0.192 0.000 2.349 5 L HA 0.706 5.045 4.340 -0.001 0.000 0.278 5 L C -0.772 176.225 176.870 0.212 0.000 0.996 5 L CA -0.319 54.641 54.840 0.200 0.000 0.825 5 L CB 1.215 43.420 42.059 0.243 0.000 1.243 5 L HN 0.892 nan 8.230 nan 0.000 0.412 6 R N 4.295 124.910 120.500 0.192 0.000 2.686 6 R HA 0.561 4.900 4.340 -0.001 0.000 0.283 6 R C -1.764 174.568 176.300 0.053 0.000 0.978 6 R CA -0.696 55.511 56.100 0.180 0.000 0.897 6 R CB 2.193 32.603 30.300 0.183 0.000 1.192 6 R HN 0.482 nan 8.270 nan 0.000 0.457 7 Y N 1.650 122.066 120.300 0.194 0.000 2.350 7 Y HA 0.410 4.960 4.550 -0.001 0.000 0.338 7 Y C -0.695 175.205 175.900 0.001 0.000 0.961 7 Y CA -0.683 57.551 58.100 0.223 0.000 1.100 7 Y CB 1.359 39.950 38.460 0.219 0.000 1.179 7 Y HN 0.409 nan 8.280 nan 0.000 0.454 8 F N 3.087 123.230 119.950 0.321 0.000 2.388 8 F HA 0.593 5.119 4.527 -0.001 0.000 0.358 8 F C -0.364 175.487 175.800 0.086 0.000 1.122 8 F CA -1.007 57.101 58.000 0.179 0.000 1.056 8 F CB 1.058 40.161 39.000 0.171 0.000 1.155 8 F HN 0.064 nan 8.300 nan 0.000 0.461 9 V N 2.649 122.630 119.914 0.112 0.000 2.555 9 V HA 0.659 4.778 4.120 -0.001 0.000 0.302 9 V C -0.324 175.661 176.094 -0.181 0.000 1.038 9 V CA -0.560 61.677 62.300 -0.105 0.000 0.887 9 V CB 2.156 33.882 31.823 -0.162 0.000 0.991 9 V HN 0.777 nan 8.190 nan 0.000 0.434 10 T N 3.226 117.604 114.554 -0.293 0.000 2.921 10 T HA 0.760 5.109 4.350 -0.001 0.000 0.297 10 T C -0.546 174.033 174.700 -0.202 0.000 1.013 10 T CA -0.438 61.547 62.100 -0.190 0.000 0.990 10 T CB 1.799 70.617 68.868 -0.085 0.000 1.023 10 T HN 0.960 nan 8.240 nan 0.000 0.447 11 A N 2.490 125.275 122.820 -0.058 0.000 2.335 11 A HA 0.785 5.105 4.320 -0.001 0.000 0.304 11 A C -0.901 176.754 177.584 0.117 0.000 1.118 11 A CA -0.663 51.445 52.037 0.119 0.000 0.757 11 A CB 1.008 20.144 19.000 0.226 0.000 1.188 11 A HN 0.685 nan 8.150 nan 0.000 0.460 12 V N 2.859 122.839 119.914 0.110 0.000 2.443 12 V HA 0.478 4.598 4.120 -0.001 0.000 0.293 12 V C 0.533 176.682 176.094 0.091 0.000 1.021 12 V CA -0.446 61.903 62.300 0.083 0.000 0.848 12 V CB 1.487 33.332 31.823 0.036 0.000 0.998 12 V HN 1.076 nan 8.190 nan 0.000 0.424 13 S N 4.901 120.664 115.700 0.105 0.000 2.603 13 S HA 0.636 5.106 4.470 -0.001 0.000 0.268 13 S C 0.085 174.718 174.600 0.055 0.000 1.317 13 S CA -0.740 57.519 58.200 0.098 0.000 1.012 13 S CB 0.742 64.023 63.200 0.136 0.000 0.926 13 S HN 0.913 nan 8.310 nan 0.000 0.539 14 R N -0.346 120.184 120.500 0.048 0.000 2.818 14 R HA 0.360 4.699 4.340 -0.001 0.000 0.258 14 R C -3.450 172.867 176.300 0.028 0.000 1.797 14 R CA -1.592 54.523 56.100 0.026 0.000 1.532 14 R CB -0.112 30.200 30.300 0.019 0.000 1.413 14 R HN 0.339 nan 8.270 nan 0.000 0.622 15 P HA -0.015 nan 4.420 nan 0.000 0.261 15 P C 0.952 178.264 177.300 0.020 0.000 1.173 15 P CA 1.850 64.969 63.100 0.032 0.000 0.760 15 P CB 0.766 32.488 31.700 0.037 0.000 0.783 16 G N 2.461 111.273 108.800 0.020 0.000 2.179 16 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 16 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 16 G C 0.403 175.310 174.900 0.012 0.000 0.977 16 G CA 0.072 45.181 45.100 0.014 0.000 0.641 16 G HN 0.518 nan 8.290 nan 0.000 0.533 17 L N 0.204 121.436 121.223 0.015 0.000 3.168 17 L HA 0.549 4.888 4.340 -0.001 0.000 0.277 17 L C 1.402 178.282 176.870 0.017 0.000 1.245 17 L CA 0.215 55.063 54.840 0.013 0.000 1.035 17 L CB 0.188 42.253 42.059 0.009 0.000 1.399 17 L HN 1.113 nan 8.230 nan 0.000 0.580 18 G N 0.339 109.152 108.800 0.021 0.000 2.512 18 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.210 18 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.210 18 G C -0.508 174.413 174.900 0.034 0.000 1.295 18 G CA -0.810 44.305 45.100 0.025 0.000 0.934 18 G HN 0.077 nan 8.290 nan 0.000 0.554 19 E N 1.379 121.603 120.200 0.039 0.000 2.392 19 E HA 0.387 4.736 4.350 -0.001 0.000 0.259 19 E C -1.932 174.708 176.600 0.067 0.000 1.108 19 E CA -1.056 55.375 56.400 0.053 0.000 0.916 19 E CB 0.157 29.890 29.700 0.055 0.000 0.989 19 E HN 0.260 nan 8.360 nan 0.000 0.432 20 P HA 0.062 nan 4.420 nan 0.000 0.270 20 P C -0.230 177.146 177.300 0.126 0.000 1.223 20 P CA 0.076 63.240 63.100 0.108 0.000 0.785 20 P CB 0.503 32.286 31.700 0.139 0.000 0.923 21 R N 1.914 122.481 120.500 0.112 0.000 2.357 21 R HA 0.334 4.674 4.340 -0.001 0.000 0.296 21 R C -1.313 175.097 176.300 0.184 0.000 1.052 21 R CA -0.357 55.809 56.100 0.111 0.000 0.988 21 R CB 0.155 30.484 30.300 0.049 0.000 1.025 21 R HN 0.460 nan 8.270 nan 0.000 0.469 22 Y N 4.945 125.288 120.300 0.072 0.000 2.361 22 Y HA 0.440 4.990 4.550 -0.001 0.000 0.337 22 Y C -1.177 174.800 175.900 0.129 0.000 0.965 22 Y CA -0.778 57.385 58.100 0.104 0.000 1.091 22 Y CB 1.518 40.088 38.460 0.184 0.000 1.182 22 Y HN 0.542 nan 8.280 nan 0.000 0.450 23 M N 5.105 124.394 119.600 -0.517 0.000 2.446 23 M HA 0.441 4.920 4.480 -0.001 0.000 0.294 23 M C -1.489 174.563 176.300 -0.414 0.000 1.158 23 M CA -0.597 54.508 55.300 -0.324 0.000 0.899 23 M CB 2.877 35.373 32.600 -0.173 0.000 1.687 23 M HN 0.589 nan 8.290 nan 0.000 0.455 24 E N 1.873 121.980 120.200 -0.155 0.000 2.256 24 E HA 0.643 4.992 4.350 -0.001 0.000 0.268 24 E C -1.579 175.041 176.600 0.033 0.000 0.877 24 E CA -0.774 55.612 56.400 -0.023 0.000 0.757 24 E CB 3.294 33.057 29.700 0.105 0.000 1.183 24 E HN 0.341 nan 8.360 nan 0.000 0.418 25 V N 1.659 121.671 119.914 0.164 0.000 2.577 25 V HA 0.601 4.721 4.120 -0.001 0.000 0.303 25 V C 0.171 176.413 176.094 0.247 0.000 1.042 25 V CA -0.820 61.542 62.300 0.103 0.000 0.872 25 V CB 1.924 33.804 31.823 0.095 0.000 0.998 25 V HN 0.763 nan 8.190 nan 0.000 0.423 26 G N 2.828 111.624 108.800 -0.007 0.000 2.400 26 G HA2 0.706 4.666 3.960 -0.001 0.000 0.333 26 G HA3 0.706 4.666 3.960 -0.001 0.000 0.333 26 G C -1.793 173.121 174.900 0.024 0.000 1.143 26 G CA -0.384 44.674 45.100 -0.071 0.000 0.914 26 G HN 0.465 nan 8.290 nan 0.000 0.480 27 Y N 0.007 120.552 120.300 0.409 0.000 2.477 27 Y HA 0.493 5.043 4.550 -0.001 0.000 0.347 27 Y C -0.210 175.859 175.900 0.282 0.000 0.981 27 Y CA -0.837 57.539 58.100 0.460 0.000 1.033 27 Y CB 2.870 41.558 38.460 0.380 0.000 1.245 27 Y HN 0.360 nan 8.280 nan 0.000 0.455 28 V N 4.201 124.307 119.914 0.320 0.000 2.357 28 V HA 0.316 4.436 4.120 -0.001 0.000 0.284 28 V C -0.308 175.970 176.094 0.307 0.000 1.018 28 V CA -0.641 61.743 62.300 0.139 0.000 0.841 28 V CB 0.793 32.573 31.823 -0.071 0.000 0.991 28 V HN 0.976 nan 8.190 nan 0.000 0.437 29 D N 3.301 123.875 120.400 0.290 0.000 3.685 29 D HA -0.226 4.414 4.640 -0.001 0.000 0.152 29 D C 0.581 177.070 176.300 0.315 0.000 0.966 29 D CA 1.738 55.905 54.000 0.279 0.000 1.085 29 D CB -0.328 40.662 40.800 0.316 0.000 0.521 29 D HN 0.704 nan 8.370 nan 0.000 0.543 30 D N 0.555 121.158 120.400 0.339 0.000 2.358 30 D HA 0.121 4.760 4.640 -0.001 0.000 0.224 30 D C -0.195 176.531 176.300 0.710 0.000 1.123 30 D CA 0.451 54.691 54.000 0.398 0.000 0.833 30 D CB 0.152 41.032 40.800 0.133 0.000 0.946 30 D HN 0.049 nan 8.370 nan 0.000 0.505 31 T N 0.930 115.891 114.554 0.679 0.000 2.772 31 T HA 0.141 4.490 4.350 -0.001 0.000 0.288 31 T C 0.078 175.072 174.700 0.490 0.000 0.994 31 T CA -0.605 61.847 62.100 0.586 0.000 0.951 31 T CB 2.326 71.495 68.868 0.502 0.000 0.933 31 T HN 0.005 nan 8.240 nan 0.000 0.447 32 E N 2.656 123.005 120.200 0.250 0.000 2.376 32 E HA 0.146 4.496 4.350 -0.001 0.000 0.266 32 E C -0.070 176.539 176.600 0.015 0.000 1.009 32 E CA -0.145 56.109 56.400 -0.243 0.000 0.902 32 E CB 0.311 29.821 29.700 -0.317 0.000 0.972 32 E HN 0.691 nan 8.360 nan 0.000 0.439 33 F N 3.844 123.645 119.950 -0.249 0.000 2.834 33 F HA 0.244 4.771 4.527 -0.001 0.000 0.332 33 F C -0.657 175.030 175.800 -0.189 0.000 1.056 33 F CA -0.183 57.655 58.000 -0.269 0.000 1.178 33 F CB 0.230 39.052 39.000 -0.297 0.000 1.037 33 F HN 0.148 nan 8.300 nan 0.000 0.580 34 V N -0.526 118.936 119.914 -0.753 0.000 3.147 34 V HA 0.750 4.869 4.120 -0.001 0.000 0.306 34 V C -1.024 174.849 176.094 -0.369 0.000 1.209 34 V CA -1.095 60.926 62.300 -0.465 0.000 1.023 34 V CB 1.929 33.535 31.823 -0.363 0.000 1.059 34 V HN 0.523 nan 8.190 nan 0.000 0.435 35 R N 1.709 121.979 120.500 -0.383 0.000 2.629 35 R HA 0.676 5.016 4.340 -0.001 0.000 0.266 35 R C -2.704 173.290 176.300 -0.510 0.000 1.051 35 R CA -0.532 55.331 56.100 -0.394 0.000 0.895 35 R CB 2.507 32.648 30.300 -0.265 0.000 1.246 35 R HN 0.922 nan 8.270 nan 0.000 0.459 36 F N 2.833 122.449 119.950 -0.556 0.000 2.561 36 F HA 0.436 4.963 4.527 -0.001 0.000 0.313 36 F C -1.528 174.156 175.800 -0.194 0.000 1.126 36 F CA -0.545 57.222 58.000 -0.388 0.000 0.918 36 F CB 1.917 40.720 39.000 -0.328 0.000 1.199 36 F HN 0.477 nan 8.300 nan 0.000 0.444 37 D N 2.841 122.763 120.400 -0.797 0.000 2.686 37 D HA 0.172 4.811 4.640 -0.001 0.000 0.249 37 D C 0.493 176.431 176.300 -0.603 0.000 1.260 37 D CA -0.027 53.680 54.000 -0.488 0.000 0.910 37 D CB 2.083 42.701 40.800 -0.302 0.000 1.323 37 D HN 0.525 nan 8.370 nan 0.000 0.561 38 S N 2.385 117.909 115.700 -0.294 0.000 2.469 38 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 38 S C 0.923 175.469 174.600 -0.091 0.000 0.998 38 S CA 0.749 58.885 58.200 -0.108 0.000 0.957 38 S CB 0.090 63.407 63.200 0.194 0.000 0.764 38 S HN 0.346 nan 8.310 nan 0.000 0.514 39 D N 1.860 122.197 120.400 -0.105 0.000 2.340 39 D HA 0.425 5.064 4.640 -0.001 0.000 0.220 39 D C 0.551 176.793 176.300 -0.097 0.000 1.039 39 D CA 0.405 54.361 54.000 -0.075 0.000 0.866 39 D CB 0.295 41.061 40.800 -0.056 0.000 0.913 39 D HN 0.603 nan 8.370 nan 0.000 0.523 40 A N 0.538 123.269 122.820 -0.149 0.000 2.327 40 A HA 0.378 4.697 4.320 -0.001 0.000 0.283 40 A C 0.251 177.771 177.584 -0.106 0.000 1.127 40 A CA -0.448 51.507 52.037 -0.137 0.000 0.810 40 A CB 0.735 19.624 19.000 -0.186 0.000 1.066 40 A HN -0.073 nan 8.150 nan 0.000 0.492 41 E N 2.184 122.339 120.200 -0.076 0.000 2.376 41 E HA 0.138 4.488 4.350 -0.001 0.000 0.266 41 E C -0.210 176.359 176.600 -0.051 0.000 1.009 41 E CA 0.574 56.943 56.400 -0.051 0.000 0.902 41 E CB -0.148 29.528 29.700 -0.040 0.000 0.972 41 E HN 0.560 nan 8.360 nan 0.000 0.439 42 N N 3.251 121.934 118.700 -0.029 0.000 2.771 42 N HA -0.109 4.631 4.740 -0.001 0.000 0.249 42 N C -2.382 173.113 175.510 -0.024 0.000 1.069 42 N CA 0.702 53.745 53.050 -0.011 0.000 0.688 42 N CB -1.375 37.103 38.487 -0.014 0.000 0.928 42 N HN 0.474 nan 8.380 nan 0.000 0.551 43 P HA 0.084 nan 4.420 nan 0.000 0.260 43 P C 0.004 177.344 177.300 0.066 0.000 1.185 43 P CA 0.911 63.929 63.100 -0.137 0.000 0.763 43 P CB 0.608 32.198 31.700 -0.182 0.000 0.776 44 R N 1.850 122.373 120.500 0.039 0.000 2.734 44 R HA 0.346 4.685 4.340 -0.001 0.000 0.271 44 R C -0.821 175.702 176.300 0.370 0.000 1.021 44 R CA -0.901 55.384 56.100 0.308 0.000 0.893 44 R CB 1.124 31.532 30.300 0.179 0.000 1.244 44 R HN 0.309 nan 8.270 nan 0.000 0.464 45 Y N 1.615 122.172 120.300 0.428 0.000 2.425 45 Y HA 0.083 4.633 4.550 -0.001 0.000 0.331 45 Y C 0.107 176.172 175.900 0.275 0.000 1.157 45 Y CA 0.965 59.316 58.100 0.418 0.000 1.372 45 Y CB 0.785 39.486 38.460 0.402 0.000 1.253 45 Y HN 0.348 nan 8.280 nan 0.000 0.536 46 E N 6.169 126.422 120.200 0.088 0.000 2.317 46 E HA 0.340 4.690 4.350 -0.001 0.000 0.270 46 E C -2.741 173.748 176.600 -0.185 0.000 0.885 46 E CA -2.446 53.836 56.400 -0.197 0.000 0.760 46 E CB 1.992 31.555 29.700 -0.227 0.000 1.227 46 E HN 0.316 nan 8.360 nan 0.000 0.434 47 P HA 0.170 nan 4.420 nan 0.000 0.279 47 P C -0.227 176.948 177.300 -0.209 0.000 1.239 47 P CA -0.342 62.642 63.100 -0.193 0.000 0.789 47 P CB 1.195 32.721 31.700 -0.290 0.000 0.933 48 R N 0.726 121.105 120.500 -0.202 0.000 2.487 48 R HA 0.417 4.757 4.340 -0.001 0.000 0.272 48 R C 0.324 176.505 176.300 -0.199 0.000 0.928 48 R CA -0.152 55.830 56.100 -0.196 0.000 1.077 48 R CB 0.681 30.861 30.300 -0.201 0.000 1.265 48 R HN 0.532 nan 8.270 nan 0.000 0.537 49 A N 0.578 123.213 122.820 -0.308 0.000 2.386 49 A HA 0.515 4.834 4.320 -0.001 0.000 0.311 49 A C 0.793 178.097 177.584 -0.467 0.000 1.068 49 A CA -0.600 51.176 52.037 -0.436 0.000 0.743 49 A CB 2.025 20.533 19.000 -0.819 0.000 1.258 49 A HN 0.023 nan 8.150 nan 0.000 0.429 50 R N 1.572 121.919 120.500 -0.254 0.000 2.091 50 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 50 R C 1.638 177.912 176.300 -0.044 0.000 1.136 50 R CA 2.898 58.938 56.100 -0.101 0.000 0.959 50 R CB -0.227 30.085 30.300 0.020 0.000 0.856 50 R HN 0.938 nan 8.270 nan 0.000 0.437 51 W N -1.438 119.906 121.300 0.072 0.000 2.611 51 W HA -0.057 4.602 4.660 -0.001 0.000 0.251 51 W C 0.586 177.181 176.519 0.128 0.000 1.265 51 W CA 0.078 57.473 57.345 0.084 0.000 1.295 51 W CB -0.621 28.879 29.460 0.066 0.000 1.129 51 W HN 0.050 nan 8.180 nan 0.000 0.630 52 M N 2.223 121.714 119.600 -0.181 0.000 2.686 52 M HA -0.090 4.389 4.480 -0.001 0.000 0.246 52 M C 1.926 178.362 176.300 0.227 0.000 1.096 52 M CA 1.003 56.320 55.300 0.027 0.000 1.076 52 M CB -1.148 31.432 32.600 -0.033 0.000 1.504 52 M HN 0.317 nan 8.290 nan 0.000 0.524 53 E N -0.412 119.880 120.200 0.154 0.000 2.409 53 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 53 E C 1.240 177.959 176.600 0.197 0.000 1.024 53 E CA 0.705 57.202 56.400 0.162 0.000 0.861 53 E CB -0.272 29.484 29.700 0.093 0.000 0.788 53 E HN 0.573 nan 8.360 nan 0.000 0.521 54 Q N 0.457 120.383 119.800 0.209 0.000 2.472 54 Q HA 0.021 4.360 4.340 -0.001 0.000 0.208 54 Q C 0.051 176.149 176.000 0.164 0.000 0.958 54 Q CA 0.385 56.298 55.803 0.184 0.000 0.932 54 Q CB 0.303 29.160 28.738 0.200 0.000 1.007 54 Q HN 0.250 nan 8.270 nan 0.000 0.508 55 E N 0.412 120.710 120.200 0.163 0.000 2.313 55 E HA 0.273 4.622 4.350 -0.001 0.000 0.272 55 E C 0.080 176.802 176.600 0.203 0.000 1.038 55 E CA -0.116 56.320 56.400 0.061 0.000 0.863 55 E CB 1.133 30.598 29.700 -0.392 0.000 1.060 55 E HN 0.177 nan 8.360 nan 0.000 0.402 56 G N 1.679 110.587 108.800 0.179 0.000 2.580 56 G HA2 0.198 4.158 3.960 -0.001 0.000 0.278 56 G HA3 0.198 4.158 3.960 -0.001 0.000 0.278 56 G C -1.469 173.615 174.900 0.307 0.000 1.212 56 G CA -0.920 44.313 45.100 0.222 0.000 0.939 56 G HN 0.306 nan 8.290 nan 0.000 0.513 57 P HA -0.148 nan 4.420 nan 0.000 0.219 57 P C 1.229 178.694 177.300 0.274 0.000 1.146 57 P CA 1.258 64.568 63.100 0.350 0.000 0.808 57 P CB 0.240 32.074 31.700 0.224 0.000 0.779 58 E N -0.675 119.636 120.200 0.185 0.000 2.110 58 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 58 E C 2.082 178.723 176.600 0.069 0.000 0.988 58 E CA 0.691 57.164 56.400 0.120 0.000 0.804 58 E CB -0.580 29.184 29.700 0.107 0.000 0.745 58 E HN 0.176 nan 8.360 nan 0.000 0.458 59 Y N -0.264 119.979 120.300 -0.096 0.000 2.145 59 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 59 Y C 1.600 177.257 175.900 -0.405 0.000 1.145 59 Y CA 2.248 60.157 58.100 -0.318 0.000 1.148 59 Y CB -0.494 37.660 38.460 -0.510 0.000 0.981 59 Y HN 0.121 nan 8.280 nan 0.000 0.507 60 W N 0.324 121.753 121.300 0.215 0.000 2.402 60 W HA -0.098 4.561 4.660 -0.001 0.000 0.286 60 W C 2.410 178.938 176.519 0.016 0.000 1.221 60 W CA 1.108 58.530 57.345 0.127 0.000 1.257 60 W CB -0.424 29.152 29.460 0.193 0.000 1.120 60 W HN 0.103 nan 8.180 nan 0.000 0.551 61 E N 1.175 121.480 120.200 0.174 0.000 2.047 61 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 61 E C 2.126 178.710 176.600 -0.028 0.000 0.987 61 E CA 1.576 58.031 56.400 0.092 0.000 0.799 61 E CB -0.295 29.454 29.700 0.083 0.000 0.752 61 E HN 0.172 nan 8.360 nan 0.000 0.449 62 R N 0.103 120.529 120.500 -0.123 0.000 2.081 62 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 62 R C 1.987 178.084 176.300 -0.339 0.000 1.131 62 R CA 1.600 57.572 56.100 -0.213 0.000 0.960 62 R CB -0.083 30.073 30.300 -0.241 0.000 0.856 62 R HN 0.083 nan 8.270 nan 0.000 0.436 63 E N -0.220 119.672 120.200 -0.513 0.000 2.106 63 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 63 E C 1.942 178.276 176.600 -0.442 0.000 0.984 63 E CA 1.585 57.549 56.400 -0.728 0.000 0.806 63 E CB -0.257 28.750 29.700 -1.155 0.000 0.750 63 E HN 0.383 nan 8.360 nan 0.000 0.458 64 T N 1.836 116.328 114.554 -0.105 0.000 2.777 64 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 64 T C 1.778 176.443 174.700 -0.058 0.000 1.040 64 T CA 0.977 63.126 62.100 0.082 0.000 1.141 64 T CB -0.019 68.977 68.868 0.213 0.000 0.868 64 T HN 0.061 nan 8.240 nan 0.000 0.444 65 Q N 1.176 120.926 119.800 -0.084 0.000 2.084 65 Q HA -0.012 4.328 4.340 -0.001 0.000 0.202 65 Q C 2.307 178.215 176.000 -0.154 0.000 0.978 65 Q CA 1.286 57.033 55.803 -0.093 0.000 0.844 65 Q CB -0.260 28.430 28.738 -0.079 0.000 0.898 65 Q HN 0.522 nan 8.270 nan 0.000 0.426 66 K N 0.323 120.593 120.400 -0.218 0.000 2.057 66 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 66 K C 2.097 178.550 176.600 -0.245 0.000 1.050 66 K CA 1.072 57.215 56.287 -0.239 0.000 0.935 66 K CB -0.135 32.178 32.500 -0.311 0.000 0.715 66 K HN 0.128 nan 8.250 nan 0.000 0.439 67 A N 2.019 124.651 122.820 -0.314 0.000 1.902 67 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 67 A C 1.910 179.227 177.584 -0.445 0.000 1.181 67 A CA 1.539 53.325 52.037 -0.418 0.000 0.623 67 A CB -0.288 18.201 19.000 -0.852 0.000 0.818 67 A HN 0.199 nan 8.150 nan 0.000 0.443 68 K N -0.860 119.336 120.400 -0.339 0.000 2.097 68 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 68 K C 2.104 178.608 176.600 -0.161 0.000 1.049 68 K CA 1.021 57.206 56.287 -0.169 0.000 0.933 68 K CB -0.372 32.100 32.500 -0.047 0.000 0.717 68 K HN 0.476 nan 8.250 nan 0.000 0.442 69 G N 1.474 110.178 108.800 -0.159 0.000 2.402 69 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 69 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 69 G C 1.330 176.131 174.900 -0.165 0.000 1.162 69 G CA 0.508 45.524 45.100 -0.141 0.000 0.777 69 G HN 0.184 nan 8.290 nan 0.000 0.539 70 N N 0.607 119.205 118.700 -0.170 0.000 2.166 70 N HA -0.091 4.648 4.740 -0.001 0.000 0.186 70 N C 2.050 177.402 175.510 -0.264 0.000 1.019 70 N CA 1.227 54.213 53.050 -0.107 0.000 0.856 70 N CB -0.337 38.202 38.487 0.088 0.000 0.993 70 N HN 0.628 nan 8.380 nan 0.000 0.426 71 E N 0.834 120.656 120.200 -0.630 0.000 2.058 71 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 71 E C 1.463 177.868 176.600 -0.326 0.000 0.997 71 E CA 1.107 56.944 56.400 -0.937 0.000 0.801 71 E CB 0.155 29.536 29.700 -0.532 0.000 0.746 71 E HN 0.229 nan 8.360 nan 0.000 0.450 72 Q N 0.259 119.940 119.800 -0.198 0.000 2.124 72 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 72 Q C 2.493 178.427 176.000 -0.110 0.000 0.977 72 Q CA 1.658 57.395 55.803 -0.110 0.000 0.850 72 Q CB -0.391 28.294 28.738 -0.089 0.000 0.901 72 Q HN 0.417 nan 8.270 nan 0.000 0.429 73 S N -0.207 115.394 115.700 -0.164 0.000 2.382 73 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 73 S C 1.824 176.265 174.600 -0.265 0.000 1.027 73 S CA 0.828 58.888 58.200 -0.233 0.000 0.991 73 S CB -0.517 62.486 63.200 -0.329 0.000 0.823 73 S HN 0.219 nan 8.310 nan 0.000 0.469 74 F N 2.032 121.940 119.950 -0.069 0.000 2.367 74 F HA 0.282 4.809 4.527 -0.001 0.000 0.298 74 F C 2.705 178.511 175.800 0.010 0.000 1.094 74 F CA 0.423 58.433 58.000 0.018 0.000 1.409 74 F CB -0.257 38.808 39.000 0.108 0.000 1.064 74 F HN 0.095 nan 8.300 nan 0.000 0.528 75 R N -0.297 120.270 120.500 0.111 0.000 2.081 75 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 75 R C 2.154 178.470 176.300 0.027 0.000 1.131 75 R CA 1.488 57.632 56.100 0.074 0.000 0.960 75 R CB -0.779 29.539 30.300 0.031 0.000 0.856 75 R HN 0.158 nan 8.270 nan 0.000 0.436 76 V N 1.528 121.429 119.914 -0.021 0.000 2.358 76 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 76 V C 1.590 177.634 176.094 -0.083 0.000 1.047 76 V CA 1.834 64.099 62.300 -0.058 0.000 1.035 76 V CB -0.427 31.348 31.823 -0.080 0.000 0.658 76 V HN 0.252 nan 8.190 nan 0.000 0.452 77 D N 0.219 120.571 120.400 -0.080 0.000 2.149 77 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 77 D C 2.151 178.386 176.300 -0.109 0.000 0.990 77 D CA 1.201 55.134 54.000 -0.113 0.000 0.839 77 D CB -0.251 40.511 40.800 -0.064 0.000 0.948 77 D HN 0.339 nan 8.370 nan 0.000 0.460 78 L N 0.388 121.618 121.223 0.011 0.000 2.042 78 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 78 L C 2.631 179.477 176.870 -0.039 0.000 1.076 78 L CA 0.917 55.784 54.840 0.044 0.000 0.749 78 L CB -0.265 41.877 42.059 0.137 0.000 0.893 78 L HN -0.041 nan 8.230 nan 0.000 0.432 79 R N -0.068 120.398 120.500 -0.057 0.000 2.075 79 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 79 R C 2.150 178.342 176.300 -0.181 0.000 1.126 79 R CA 1.969 58.020 56.100 -0.082 0.000 0.963 79 R CB -0.782 29.482 30.300 -0.060 0.000 0.858 79 R HN 0.267 nan 8.270 nan 0.000 0.435 80 T N 2.018 116.411 114.554 -0.268 0.000 2.684 80 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 80 T C 1.910 176.173 174.700 -0.728 0.000 1.036 80 T CA 1.365 63.172 62.100 -0.488 0.000 1.148 80 T CB -0.164 68.382 68.868 -0.536 0.000 0.863 80 T HN 0.187 nan 8.240 nan 0.000 0.436 81 L N 0.359 121.226 121.223 -0.593 0.000 2.201 81 L HA 0.006 4.346 4.340 -0.001 0.000 0.212 81 L C 2.393 179.137 176.870 -0.210 0.000 1.105 81 L CA 0.754 55.277 54.840 -0.529 0.000 0.775 81 L CB -0.519 41.065 42.059 -0.792 0.000 0.913 81 L HN 0.281 nan 8.230 nan 0.000 0.440 82 L N -0.604 120.516 121.223 -0.173 0.000 2.083 82 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 82 L C 2.595 179.450 176.870 -0.025 0.000 1.083 82 L CA 1.370 56.172 54.840 -0.065 0.000 0.752 82 L CB -0.945 41.083 42.059 -0.052 0.000 0.899 82 L HN 0.317 nan 8.230 nan 0.000 0.433 83 G N -1.208 107.532 108.800 -0.101 0.000 2.394 83 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.214 83 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.214 83 G C 1.308 176.237 174.900 0.049 0.000 1.176 83 G CA 0.263 45.336 45.100 -0.045 0.000 0.786 83 G HN 0.178 nan 8.290 nan 0.000 0.533 84 Y N 0.039 120.250 120.300 -0.149 0.000 2.165 84 Y HA -0.058 4.491 4.550 -0.001 0.000 0.286 84 Y C 2.260 177.973 175.900 -0.312 0.000 1.155 84 Y CA 0.214 58.146 58.100 -0.281 0.000 1.164 84 Y CB -0.892 37.296 38.460 -0.452 0.000 0.978 84 Y HN 0.306 nan 8.280 nan 0.000 0.513 85 Y N -0.326 120.044 120.300 0.117 0.000 2.466 85 Y HA 0.104 4.653 4.550 -0.001 0.000 0.272 85 Y C 0.963 176.900 175.900 0.061 0.000 1.169 85 Y CA -0.071 58.083 58.100 0.090 0.000 1.285 85 Y CB -0.479 38.050 38.460 0.115 0.000 1.078 85 Y HN 0.116 nan 8.280 nan 0.000 0.523 86 N N 1.489 120.279 118.700 0.150 0.000 2.714 86 N HA -0.235 4.504 4.740 -0.001 0.000 0.253 86 N C -0.959 174.615 175.510 0.107 0.000 1.024 86 N CA 0.570 53.681 53.050 0.100 0.000 0.726 86 N CB -0.910 37.627 38.487 0.083 0.000 0.908 86 N HN 0.502 nan 8.380 nan 0.000 0.542 87 Q N -0.440 119.421 119.800 0.102 0.000 2.241 87 Q HA 0.520 4.860 4.340 -0.001 0.000 0.262 87 Q C 0.089 176.138 176.000 0.082 0.000 1.014 87 Q CA -0.780 55.080 55.803 0.095 0.000 0.885 87 Q CB 1.503 30.278 28.738 0.062 0.000 1.311 87 Q HN 0.327 nan 8.270 nan 0.000 0.461 88 S N -0.099 115.665 115.700 0.105 0.000 2.600 88 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 88 S C 0.408 175.073 174.600 0.109 0.000 1.325 88 S CA -0.211 58.044 58.200 0.091 0.000 1.002 88 S CB 0.498 63.748 63.200 0.083 0.000 0.921 88 S HN 0.539 nan 8.310 nan 0.000 0.554 89 K N 1.604 122.052 120.400 0.080 0.000 2.417 89 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 89 K C 1.436 178.084 176.600 0.081 0.000 1.023 89 K CA 0.371 56.706 56.287 0.081 0.000 1.122 89 K CB 0.048 32.579 32.500 0.052 0.000 0.850 89 K HN 0.705 nan 8.250 nan 0.000 0.521 90 G N 0.744 109.589 108.800 0.076 0.000 2.986 90 G HA2 0.054 4.013 3.960 -0.001 0.000 0.213 90 G HA3 0.054 4.013 3.960 -0.001 0.000 0.213 90 G C 0.480 175.404 174.900 0.041 0.000 1.156 90 G CA -0.143 44.988 45.100 0.051 0.000 0.763 90 G HN 0.243 nan 8.290 nan 0.000 0.547 91 G N -0.205 108.634 108.800 0.066 0.000 2.434 91 G HA2 0.434 4.393 3.960 -0.001 0.000 0.330 91 G HA3 0.434 4.393 3.960 -0.001 0.000 0.330 91 G C -0.482 174.354 174.900 -0.106 0.000 1.155 91 G CA -0.200 44.880 45.100 -0.034 0.000 0.917 91 G HN 0.151 nan 8.290 nan 0.000 0.493 92 S N 0.072 115.631 115.700 -0.235 0.000 2.537 92 S HA 0.493 4.962 4.470 -0.001 0.000 0.275 92 S C -0.411 173.892 174.600 -0.495 0.000 1.272 92 S CA -0.648 57.428 58.200 -0.208 0.000 1.050 92 S CB 0.162 63.284 63.200 -0.129 0.000 0.961 92 S HN 0.563 nan 8.310 nan 0.000 0.496 93 H N 1.774 120.835 119.070 -0.016 0.000 2.865 93 H HA 0.487 5.043 4.556 -0.001 0.000 0.372 93 H C -0.744 174.564 175.328 -0.034 0.000 1.173 93 H CA -0.600 55.399 56.048 -0.082 0.000 1.147 93 H CB 2.002 31.755 29.762 -0.014 0.000 1.805 93 H HN 0.540 nan 8.280 nan 0.000 0.553 94 T N 2.288 116.847 114.554 0.007 0.000 2.886 94 T HA 0.483 4.832 4.350 -0.001 0.000 0.292 94 T C 0.222 175.008 174.700 0.143 0.000 1.012 94 T CA -0.584 61.550 62.100 0.056 0.000 0.982 94 T CB 1.280 70.143 68.868 -0.008 0.000 1.018 94 T HN 0.291 nan 8.240 nan 0.000 0.451 95 I N 2.698 123.389 120.570 0.201 0.000 2.433 95 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 95 I C -0.204 175.994 176.117 0.136 0.000 1.001 95 I CA -0.728 60.729 61.300 0.261 0.000 1.119 95 I CB 1.961 40.175 38.000 0.357 0.000 1.289 95 I HN 0.441 nan 8.210 nan 0.000 0.438 96 Q N 4.668 124.566 119.800 0.163 0.000 2.394 96 Q HA 0.755 5.094 4.340 -0.001 0.000 0.273 96 Q C -1.542 174.515 176.000 0.095 0.000 1.089 96 Q CA -0.788 55.070 55.803 0.091 0.000 0.812 96 Q CB 3.545 32.347 28.738 0.106 0.000 1.353 96 Q HN 0.382 nan 8.270 nan 0.000 0.438 97 V N 2.218 122.130 119.914 -0.004 0.000 2.888 97 V HA 0.494 4.614 4.120 -0.001 0.000 0.309 97 V C -1.186 174.857 176.094 -0.084 0.000 1.114 97 V CA -0.836 61.391 62.300 -0.121 0.000 0.940 97 V CB 2.300 33.987 31.823 -0.227 0.000 1.021 97 V HN 0.675 nan 8.190 nan 0.000 0.426 98 I N 3.366 123.872 120.570 -0.107 0.000 2.418 98 I HA 0.737 4.906 4.170 -0.001 0.000 0.287 98 I C -0.601 175.526 176.117 0.016 0.000 1.008 98 I CA 0.216 61.419 61.300 -0.161 0.000 1.104 98 I CB 1.722 39.574 38.000 -0.246 0.000 1.264 98 I HN 0.783 nan 8.210 nan 0.000 0.438 99 S N 5.155 120.925 115.700 0.117 0.000 2.538 99 S HA 0.989 5.458 4.470 -0.001 0.000 0.288 99 S C -0.506 174.324 174.600 0.382 0.000 1.108 99 S CA 0.154 58.521 58.200 0.279 0.000 0.971 99 S CB 1.629 64.964 63.200 0.225 0.000 1.041 99 S HN 1.202 nan 8.310 nan 0.000 0.483 100 G N 1.139 110.082 108.800 0.239 0.000 2.315 100 G HA2 0.484 4.444 3.960 -0.001 0.000 0.294 100 G HA3 0.484 4.444 3.960 -0.001 0.000 0.294 100 G C -0.948 173.611 174.900 -0.569 0.000 1.300 100 G CA 0.044 45.169 45.100 0.041 0.000 0.843 100 G HN 1.753 nan 8.290 nan 0.000 0.527 101 c N -1.548 116.848 118.600 -0.341 0.000 3.090 101 c HA 0.935 5.505 4.570 -0.001 0.000 0.305 101 c C -0.726 173.290 174.090 -0.123 0.000 1.292 101 c CA -0.988 55.135 56.329 -0.343 0.000 1.482 101 c CB 1.479 43.879 42.510 -0.183 0.000 1.897 101 c HN 0.979 nan 8.230 nan 0.000 0.469 102 E N 0.565 120.721 120.200 -0.073 0.000 2.248 102 E HA 0.683 5.032 4.350 -0.001 0.000 0.267 102 E C -0.861 175.750 176.600 0.019 0.000 0.877 102 E CA -0.542 55.880 56.400 0.037 0.000 0.759 102 E CB 2.406 32.161 29.700 0.093 0.000 1.182 102 E HN 0.879 nan 8.360 nan 0.000 0.418 103 V N -0.128 119.812 119.914 0.044 0.000 3.001 103 V HA 0.883 5.002 4.120 -0.001 0.000 0.314 103 V C 0.336 176.452 176.094 0.036 0.000 1.099 103 V CA -0.645 61.674 62.300 0.032 0.000 0.989 103 V CB 1.530 33.374 31.823 0.035 0.000 1.040 103 V HN 0.677 nan 8.190 nan 0.000 0.434 104 G N 0.831 109.643 108.800 0.020 0.000 2.563 104 G HA2 0.411 4.371 3.960 -0.001 0.000 0.283 104 G HA3 0.411 4.371 3.960 -0.001 0.000 0.283 104 G C 0.766 175.689 174.900 0.037 0.000 1.309 104 G CA 0.110 45.215 45.100 0.009 0.000 1.022 104 G HN 1.001 nan 8.290 nan 0.000 0.501 105 S N 0.199 115.911 115.700 0.021 0.000 2.440 105 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 105 S C 1.728 176.353 174.600 0.042 0.000 1.010 105 S CA 1.646 59.876 58.200 0.050 0.000 0.972 105 S CB -0.171 63.041 63.200 0.020 0.000 0.774 105 S HN 0.781 nan 8.310 nan 0.000 0.501 106 D N -0.006 120.406 120.400 0.019 0.000 2.340 106 D HA 0.221 4.861 4.640 -0.001 0.000 0.220 106 D C 1.242 177.541 176.300 -0.001 0.000 1.039 106 D CA 0.672 54.675 54.000 0.005 0.000 0.866 106 D CB -0.633 40.165 40.800 -0.004 0.000 0.913 106 D HN 0.351 nan 8.370 nan 0.000 0.523 107 G N 0.361 109.167 108.800 0.011 0.000 2.179 107 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 107 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 107 G C 0.204 175.096 174.900 -0.014 0.000 0.977 107 G CA -0.071 45.027 45.100 -0.003 0.000 0.641 107 G HN 0.445 nan 8.290 nan 0.000 0.533 108 R N -0.410 120.083 120.500 -0.011 0.000 2.404 108 R HA 0.544 4.884 4.340 -0.001 0.000 0.291 108 R C 0.417 176.708 176.300 -0.016 0.000 1.025 108 R CA -0.942 55.147 56.100 -0.018 0.000 0.991 108 R CB 1.333 31.622 30.300 -0.018 0.000 1.053 108 R HN 0.244 nan 8.270 nan 0.000 0.479 109 L N 3.002 124.210 121.223 -0.026 0.000 2.578 109 L HA -0.078 4.262 4.340 -0.001 0.000 0.279 109 L C 0.465 177.323 176.870 -0.020 0.000 1.227 109 L CA 0.928 55.751 54.840 -0.029 0.000 0.900 109 L CB 0.296 42.329 42.059 -0.043 0.000 1.144 109 L HN 0.683 nan 8.230 nan 0.000 0.496 110 L N 4.580 125.795 121.223 -0.013 0.000 2.445 110 L HA 0.313 4.652 4.340 -0.001 0.000 0.207 110 L C 0.489 177.361 176.870 0.003 0.000 1.053 110 L CA 0.018 54.857 54.840 -0.002 0.000 0.841 110 L CB -0.044 42.021 42.059 0.009 0.000 1.074 110 L HN 0.799 nan 8.230 nan 0.000 0.479 111 R N -0.945 119.551 120.500 -0.007 0.000 2.687 111 R HA 0.574 4.913 4.340 -0.001 0.000 0.265 111 R C -1.182 175.058 176.300 -0.100 0.000 1.048 111 R CA -0.665 55.433 56.100 -0.003 0.000 0.884 111 R CB 0.942 31.288 30.300 0.076 0.000 1.258 111 R HN -0.104 nan 8.270 nan 0.000 0.469 112 G N 1.036 109.767 108.800 -0.114 0.000 2.533 112 G HA2 0.758 4.718 3.960 -0.001 0.000 0.304 112 G HA3 0.758 4.718 3.960 -0.001 0.000 0.304 112 G C -1.730 173.078 174.900 -0.153 0.000 1.263 112 G CA -0.860 44.072 45.100 -0.279 0.000 0.964 112 G HN 0.617 nan 8.290 nan 0.000 0.479 113 Y N -1.704 118.644 120.300 0.080 0.000 2.592 113 Y HA 0.789 5.338 4.550 -0.001 0.000 0.334 113 Y C -0.874 175.100 175.900 0.124 0.000 1.136 113 Y CA -1.856 56.296 58.100 0.087 0.000 1.042 113 Y CB 2.005 40.505 38.460 0.066 0.000 1.325 113 Y HN 0.595 nan 8.280 nan 0.000 0.457 114 Q N 1.561 121.585 119.800 0.374 0.000 2.444 114 Q HA 0.455 4.794 4.340 -0.001 0.000 0.239 114 Q C -2.038 174.181 176.000 0.365 0.000 0.853 114 Q CA -0.281 55.721 55.803 0.330 0.000 0.856 114 Q CB 1.773 30.740 28.738 0.382 0.000 1.413 114 Q HN 0.787 nan 8.270 nan 0.000 0.437 115 Q N 2.437 122.365 119.800 0.213 0.000 2.356 115 Q HA 0.540 4.879 4.340 -0.001 0.000 0.270 115 Q C -1.308 174.791 176.000 0.165 0.000 1.058 115 Q CA -0.795 55.172 55.803 0.274 0.000 0.802 115 Q CB 2.231 31.082 28.738 0.187 0.000 1.303 115 Q HN 0.527 nan 8.270 nan 0.000 0.444 116 Y N 0.138 120.643 120.300 0.342 0.000 2.468 116 Y HA 0.790 5.340 4.550 -0.001 0.000 0.342 116 Y C -0.165 175.936 175.900 0.336 0.000 1.021 116 Y CA -0.875 57.438 58.100 0.355 0.000 1.079 116 Y CB 2.128 40.857 38.460 0.448 0.000 1.226 116 Y HN 0.677 nan 8.280 nan 0.000 0.460 117 A N 1.751 124.838 122.820 0.444 0.000 2.475 117 A HA 0.702 5.021 4.320 -0.001 0.000 0.301 117 A C -2.479 175.317 177.584 0.354 0.000 1.059 117 A CA -0.702 51.554 52.037 0.364 0.000 0.710 117 A CB 1.320 20.461 19.000 0.236 0.000 1.288 117 A HN 0.632 nan 8.150 nan 0.000 0.408 118 Y N 1.175 121.570 120.300 0.158 0.000 2.361 118 Y HA 0.454 5.003 4.550 -0.001 0.000 0.337 118 Y C -0.223 175.702 175.900 0.042 0.000 0.965 118 Y CA -0.912 57.220 58.100 0.053 0.000 1.091 118 Y CB 1.258 39.697 38.460 -0.034 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.447 124.614 120.400 -0.387 0.000 2.751 119 D HA -0.187 4.453 4.640 -0.001 0.000 0.233 119 D C 1.141 177.367 176.300 -0.124 0.000 1.149 119 D CA 2.011 55.810 54.000 -0.334 0.000 0.682 119 D CB -1.158 39.341 40.800 -0.501 0.000 1.068 119 D HN 1.286 nan 8.370 nan 0.000 0.429 120 G N -1.938 106.844 108.800 -0.030 0.000 2.148 120 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.254 120 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.254 120 G C 0.416 175.346 174.900 0.049 0.000 0.981 120 G CA 0.377 45.486 45.100 0.015 0.000 0.670 120 G HN 0.624 nan 8.290 nan 0.000 0.528 121 C N 0.486 119.836 119.300 0.083 0.000 2.634 121 C HA 0.607 5.067 4.460 -0.001 0.000 0.313 121 C C 0.131 175.238 174.990 0.196 0.000 1.198 121 C CA -1.284 57.804 59.018 0.117 0.000 1.605 121 C CB 1.586 29.387 27.740 0.101 0.000 2.196 121 C HN 0.456 nan 8.230 nan 0.000 0.486 122 D N 0.591 121.099 120.400 0.180 0.000 2.525 122 D HA 0.032 4.671 4.640 -0.001 0.000 0.235 122 D C -0.066 176.410 176.300 0.295 0.000 1.137 122 D CA 0.656 54.787 54.000 0.218 0.000 0.868 122 D CB 0.484 41.377 40.800 0.155 0.000 1.180 122 D HN 0.699 nan 8.370 nan 0.000 0.465 123 Y N 2.379 122.802 120.300 0.206 0.000 2.808 123 Y HA 0.408 4.957 4.550 -0.001 0.000 0.244 123 Y C 0.090 176.060 175.900 0.116 0.000 1.033 123 Y CA 0.009 58.220 58.100 0.185 0.000 1.415 123 Y CB 0.586 39.184 38.460 0.231 0.000 1.420 123 Y HN 0.423 nan 8.280 nan 0.000 0.484 124 I N 0.620 121.316 120.570 0.210 0.000 2.827 124 I HA 0.670 4.840 4.170 -0.001 0.000 0.298 124 I C -1.850 174.530 176.117 0.438 0.000 1.235 124 I CA -0.989 60.378 61.300 0.112 0.000 1.021 124 I CB 2.114 39.991 38.000 -0.205 0.000 1.259 124 I HN 0.219 nan 8.210 nan 0.000 0.427 125 A N 5.730 128.833 122.820 0.472 0.000 2.549 125 A HA 0.666 4.986 4.320 -0.001 0.000 0.297 125 A C -1.870 176.066 177.584 0.587 0.000 1.061 125 A CA -0.526 51.838 52.037 0.546 0.000 0.690 125 A CB 1.675 20.877 19.000 0.337 0.000 1.287 125 A HN 0.643 nan 8.150 nan 0.000 0.402 126 L N 1.846 123.359 121.223 0.483 0.000 2.367 126 L HA 0.332 4.672 4.340 -0.001 0.000 0.275 126 L C 0.079 176.973 176.870 0.040 0.000 1.129 126 L CA -0.070 54.796 54.840 0.043 0.000 0.839 126 L CB 0.241 42.250 42.059 -0.084 0.000 1.133 126 L HN 0.711 nan 8.230 nan 0.000 0.453 127 N N 3.023 121.687 118.700 -0.060 0.000 2.424 127 N HA 0.055 4.794 4.740 -0.001 0.000 0.257 127 N C 0.733 176.234 175.510 -0.015 0.000 1.250 127 N CA -0.211 52.835 53.050 -0.007 0.000 0.946 127 N CB 0.559 39.033 38.487 -0.021 0.000 1.175 127 N HN 0.631 nan 8.380 nan 0.000 0.477 128 E N 0.036 120.245 120.200 0.016 0.000 2.209 128 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 128 E C 0.534 177.128 176.600 -0.010 0.000 0.993 128 E CA 1.203 57.615 56.400 0.020 0.000 0.819 128 E CB -0.039 29.678 29.700 0.030 0.000 0.745 128 E HN 0.578 nan 8.360 nan 0.000 0.477 129 D N 0.547 120.930 120.400 -0.030 0.000 2.350 129 D HA -0.161 4.479 4.640 -0.001 0.000 0.216 129 D C 0.983 177.242 176.300 -0.067 0.000 0.968 129 D CA 0.371 54.346 54.000 -0.041 0.000 0.894 129 D CB -0.333 40.442 40.800 -0.041 0.000 0.909 129 D HN 0.201 nan 8.370 nan 0.000 0.520 130 L N -1.807 119.357 121.223 -0.098 0.000 4.232 130 L HA -0.313 4.027 4.340 -0.001 0.000 0.415 130 L C 1.004 177.766 176.870 -0.179 0.000 1.168 130 L CA 0.963 55.722 54.840 -0.136 0.000 0.966 130 L CB -1.656 40.355 42.059 -0.079 0.000 2.052 130 L HN 0.190 nan 8.230 nan 0.000 0.887 131 K N -1.091 119.192 120.400 -0.195 0.000 2.462 131 K HA 0.168 4.488 4.320 -0.001 0.000 0.201 131 K C 0.882 177.335 176.600 -0.244 0.000 1.268 131 K CA 0.982 57.165 56.287 -0.173 0.000 0.933 131 K CB 0.952 33.402 32.500 -0.083 0.000 1.162 131 K HN 0.481 nan 8.250 nan 0.000 0.527 132 T N -1.890 112.496 114.554 -0.280 0.000 2.926 132 T HA 0.557 4.906 4.350 -0.001 0.000 0.289 132 T C -1.125 173.350 174.700 -0.375 0.000 1.054 132 T CA -0.899 61.056 62.100 -0.242 0.000 1.015 132 T CB 1.206 70.047 68.868 -0.044 0.000 1.167 132 T HN 0.082 nan 8.240 nan 0.000 0.526 133 W N -0.182 121.175 121.300 0.096 0.000 2.719 133 W HA 0.617 5.277 4.660 -0.001 0.000 0.352 133 W C -0.373 176.173 176.519 0.045 0.000 1.085 133 W CA -0.783 56.623 57.345 0.101 0.000 1.187 133 W CB 1.825 31.356 29.460 0.118 0.000 1.417 133 W HN 0.586 nan 8.180 nan 0.000 0.557 134 T N 2.157 116.898 114.554 0.312 0.000 2.815 134 T HA 0.628 4.977 4.350 -0.001 0.000 0.289 134 T C -0.489 174.268 174.700 0.094 0.000 1.000 134 T CA -0.465 61.729 62.100 0.155 0.000 0.958 134 T CB 0.703 69.648 68.868 0.129 0.000 0.944 134 T HN 0.496 nan 8.240 nan 0.000 0.442 135 A N 2.106 124.917 122.820 -0.015 0.000 2.292 135 A HA 0.773 5.093 4.320 -0.001 0.000 0.319 135 A C 1.245 178.759 177.584 -0.117 0.000 1.206 135 A CA -0.578 51.366 52.037 -0.154 0.000 0.835 135 A CB 0.645 19.483 19.000 -0.270 0.000 1.164 135 A HN 0.939 nan 8.150 nan 0.000 0.505 136 A N 2.001 124.745 122.820 -0.127 0.000 2.072 136 A HA 0.349 4.668 4.320 -0.001 0.000 0.216 136 A C 0.622 178.181 177.584 -0.042 0.000 1.156 136 A CA 1.619 53.630 52.037 -0.042 0.000 0.701 136 A CB -0.305 18.711 19.000 0.028 0.000 0.816 136 A HN 0.947 nan 8.150 nan 0.000 0.458 137 D N -4.253 116.083 120.400 -0.106 0.000 2.759 137 D HA 0.324 4.963 4.640 -0.001 0.000 0.321 137 D C 0.480 176.678 176.300 -0.170 0.000 1.267 137 D CA -0.668 53.290 54.000 -0.070 0.000 0.933 137 D CB -0.108 40.725 40.800 0.055 0.000 1.431 137 D HN -0.104 nan 8.370 nan 0.000 0.504 138 M N -0.098 119.413 119.600 -0.147 0.000 2.296 138 M HA 0.003 4.483 4.480 -0.001 0.000 0.265 138 M C 1.859 177.948 176.300 -0.351 0.000 1.064 138 M CA 1.690 56.859 55.300 -0.218 0.000 1.109 138 M CB -0.342 32.164 32.600 -0.157 0.000 1.396 138 M HN 0.611 nan 8.290 nan 0.000 0.430 139 A N 0.458 123.044 122.820 -0.390 0.000 1.873 139 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 139 A C 2.344 179.597 177.584 -0.550 0.000 1.186 139 A CA 1.729 53.430 52.037 -0.560 0.000 0.616 139 A CB -0.862 17.709 19.000 -0.714 0.000 0.823 139 A HN 0.469 nan 8.150 nan 0.000 0.442 140 A N -0.741 121.703 122.820 -0.627 0.000 2.070 140 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 140 A C 2.039 179.200 177.584 -0.706 0.000 1.159 140 A CA 1.605 53.033 52.037 -1.015 0.000 0.656 140 A CB -0.500 17.786 19.000 -1.190 0.000 0.800 140 A HN 0.625 nan 8.150 nan 0.000 0.453 141 L N -0.113 120.773 121.223 -0.561 0.000 2.141 141 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 141 L C 2.089 178.560 176.870 -0.666 0.000 1.094 141 L CA 1.462 55.956 54.840 -0.576 0.000 0.763 141 L CB -0.420 41.373 42.059 -0.444 0.000 0.908 141 L HN 0.440 nan 8.230 nan 0.000 0.437 142 I N -1.165 119.053 120.570 -0.588 0.000 2.179 142 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 142 I C 2.172 178.008 176.117 -0.469 0.000 1.088 142 I CA 1.649 62.642 61.300 -0.512 0.000 1.357 142 I CB -0.780 36.739 38.000 -0.801 0.000 1.051 142 I HN 0.220 nan 8.210 nan 0.000 0.409 143 T N 0.549 114.760 114.554 -0.572 0.000 2.746 143 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 143 T C 1.923 176.063 174.700 -0.933 0.000 1.039 143 T CA 1.489 63.139 62.100 -0.751 0.000 1.142 143 T CB -0.199 68.154 68.868 -0.858 0.000 0.866 143 T HN 0.300 nan 8.240 nan 0.000 0.444 144 K N 0.084 120.020 120.400 -0.775 0.000 2.032 144 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 144 K C 2.233 178.675 176.600 -0.264 0.000 1.048 144 K CA 1.485 57.425 56.287 -0.579 0.000 0.927 144 K CB -0.140 32.093 32.500 -0.446 0.000 0.712 144 K HN 0.373 nan 8.250 nan 0.000 0.441 145 H N 0.735 119.679 119.070 -0.211 0.000 2.353 145 H HA -0.056 4.500 4.556 -0.001 0.000 0.300 145 H C 1.963 177.254 175.328 -0.061 0.000 1.090 145 H CA 1.335 57.321 56.048 -0.103 0.000 1.327 145 H CB -0.007 29.686 29.762 -0.116 0.000 1.383 145 H HN 0.253 nan 8.280 nan 0.000 0.508 146 K N -0.340 120.063 120.400 0.006 0.000 2.057 146 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 146 K C 2.126 178.850 176.600 0.207 0.000 1.049 146 K CA 1.170 57.493 56.287 0.060 0.000 0.931 146 K CB -0.076 32.429 32.500 0.010 0.000 0.714 146 K HN 0.252 nan 8.250 nan 0.000 0.440 147 W N 1.877 123.094 121.300 -0.139 0.000 2.402 147 W HA -0.065 4.594 4.660 -0.001 0.000 0.286 147 W C 1.711 178.261 176.519 0.051 0.000 1.221 147 W CA 0.600 57.863 57.345 -0.137 0.000 1.257 147 W CB -0.573 28.592 29.460 -0.492 0.000 1.120 147 W HN 0.219 nan 8.180 nan 0.000 0.551 148 E N -0.247 120.134 120.200 0.301 0.000 2.107 148 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 148 E C 1.964 178.676 176.600 0.186 0.000 0.982 148 E CA 1.067 57.637 56.400 0.283 0.000 0.809 148 E CB -0.363 29.493 29.700 0.260 0.000 0.756 148 E HN 0.394 nan 8.360 nan 0.000 0.459 149 Q N 0.037 119.925 119.800 0.147 0.000 2.224 149 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 149 Q C 1.844 177.898 176.000 0.090 0.000 0.970 149 Q CA 1.106 56.966 55.803 0.095 0.000 0.865 149 Q CB 0.089 28.867 28.738 0.068 0.000 0.922 149 Q HN 0.176 nan 8.270 nan 0.000 0.445 150 A N -0.090 122.797 122.820 0.113 0.000 2.275 150 A HA 0.326 4.646 4.320 -0.001 0.000 0.212 150 A C 1.365 178.993 177.584 0.072 0.000 1.201 150 A CA 0.597 52.681 52.037 0.079 0.000 0.843 150 A CB -0.095 18.947 19.000 0.071 0.000 0.873 150 A HN 0.392 nan 8.150 nan 0.000 0.492 151 G N 0.279 109.147 108.800 0.113 0.000 2.221 151 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.265 151 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.265 151 G C 0.600 175.566 174.900 0.109 0.000 1.041 151 G CA 0.984 46.151 45.100 0.111 0.000 0.807 151 G HN 0.602 nan 8.290 nan 0.000 0.502 152 E N 0.303 120.584 120.200 0.135 0.000 2.110 152 E HA 0.084 4.433 4.350 -0.001 0.000 0.193 152 E C 2.665 179.402 176.600 0.228 0.000 0.988 152 E CA 2.399 58.839 56.400 0.066 0.000 0.804 152 E CB -0.581 28.990 29.700 -0.215 0.000 0.745 152 E HN 1.029 nan 8.360 nan 0.000 0.458 153 A N 0.637 123.684 122.820 0.378 0.000 1.902 153 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 153 A C 2.062 179.669 177.584 0.039 0.000 1.181 153 A CA 1.690 53.803 52.037 0.127 0.000 0.623 153 A CB -0.575 18.368 19.000 -0.095 0.000 0.818 153 A HN 0.386 nan 8.150 nan 0.000 0.443 154 E N -0.781 119.455 120.200 0.060 0.000 2.077 154 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 154 E C 2.318 178.942 176.600 0.039 0.000 0.989 154 E CA 1.068 57.489 56.400 0.035 0.000 0.800 154 E CB -0.194 29.529 29.700 0.038 0.000 0.746 154 E HN 0.579 nan 8.360 nan 0.000 0.452 155 R N 0.810 121.336 120.500 0.045 0.000 2.073 155 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 155 R C 2.409 178.748 176.300 0.065 0.000 1.134 155 R CA 1.019 57.141 56.100 0.037 0.000 0.952 155 R CB -0.232 30.071 30.300 0.004 0.000 0.850 155 R HN 0.146 nan 8.270 nan 0.000 0.433 156 L N 1.388 122.655 121.223 0.073 0.000 2.056 156 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 156 L C 2.514 179.464 176.870 0.133 0.000 1.078 156 L CA 1.734 56.646 54.840 0.120 0.000 0.749 156 L CB -0.586 41.553 42.059 0.134 0.000 0.901 156 L HN 0.116 nan 8.230 nan 0.000 0.433 157 R N -0.600 119.935 120.500 0.058 0.000 2.096 157 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 157 R C 2.136 178.458 176.300 0.036 0.000 1.127 157 R CA 1.356 57.471 56.100 0.025 0.000 0.968 157 R CB -0.346 29.948 30.300 -0.011 0.000 0.861 157 R HN 0.493 nan 8.270 nan 0.000 0.440 158 A N 0.012 122.866 122.820 0.055 0.000 1.933 158 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 158 A C 1.969 179.597 177.584 0.074 0.000 1.175 158 A CA 1.344 53.412 52.037 0.051 0.000 0.628 158 A CB -0.774 18.259 19.000 0.055 0.000 0.814 158 A HN 0.647 nan 8.150 nan 0.000 0.444 159 Y N 0.435 120.742 120.300 0.012 0.000 2.163 159 Y HA -0.090 4.460 4.550 -0.001 0.000 0.288 159 Y C 1.886 177.807 175.900 0.034 0.000 1.136 159 Y CA 1.725 59.841 58.100 0.027 0.000 1.147 159 Y CB -0.354 38.118 38.460 0.020 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.162 121.317 121.223 -0.113 0.000 2.046 160 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 160 L C 2.236 178.993 176.870 -0.189 0.000 1.077 160 L CA 1.942 56.658 54.840 -0.207 0.000 0.747 160 L CB -0.514 41.519 42.059 -0.043 0.000 0.896 160 L HN 0.290 nan 8.230 nan 0.000 0.432 161 E N -0.550 119.585 120.200 -0.109 0.000 2.299 161 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 161 E C 1.836 178.384 176.600 -0.086 0.000 0.998 161 E CA 0.647 56.997 56.400 -0.084 0.000 0.851 161 E CB 0.074 29.744 29.700 -0.050 0.000 0.795 161 E HN 0.544 nan 8.360 nan 0.000 0.492 162 G N 0.709 109.454 108.800 -0.092 0.000 2.571 162 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.225 162 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.225 162 G C 1.448 176.303 174.900 -0.073 0.000 1.731 162 G CA 0.457 45.518 45.100 -0.065 0.000 0.858 162 G HN 0.035 nan 8.290 nan 0.000 0.611 163 T N 0.567 115.093 114.554 -0.047 0.000 2.624 163 T HA -0.285 4.064 4.350 -0.001 0.000 0.268 163 T C 2.302 177.013 174.700 0.020 0.000 1.041 163 T CA 1.711 63.854 62.100 0.072 0.000 1.159 163 T CB -0.782 68.181 68.868 0.158 0.000 0.863 163 T HN 0.357 nan 8.240 nan 0.000 0.434 164 c N 0.968 119.330 118.600 -0.396 0.000 2.413 164 c HA -0.066 4.503 4.570 -0.001 0.000 0.276 164 c C 2.823 176.885 174.090 -0.046 0.000 1.236 164 c CA 0.772 56.938 56.329 -0.270 0.000 1.735 164 c CB -1.261 40.948 42.510 -0.502 0.000 2.031 164 c HN 0.414 nan 8.230 nan 0.000 0.474 165 V N 0.699 120.556 119.914 -0.096 0.000 2.358 165 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 165 V C 2.397 178.450 176.094 -0.070 0.000 1.047 165 V CA 2.392 64.654 62.300 -0.063 0.000 1.035 165 V CB -0.769 31.008 31.823 -0.076 0.000 0.658 165 V HN 0.609 nan 8.190 nan 0.000 0.452 166 E N -1.203 118.943 120.200 -0.091 0.000 2.077 166 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 166 E C 2.044 178.463 176.600 -0.302 0.000 0.989 166 E CA 1.702 57.986 56.400 -0.193 0.000 0.800 166 E CB -0.214 29.352 29.700 -0.223 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.452 167 W N 0.670 121.848 121.300 -0.204 0.000 2.418 167 W HA -0.065 4.594 4.660 -0.001 0.000 0.292 167 W C 2.146 178.308 176.519 -0.595 0.000 1.213 167 W CA 0.121 57.216 57.345 -0.417 0.000 1.283 167 W CB -0.355 28.944 29.460 -0.269 0.000 1.119 167 W HN 0.112 nan 8.180 nan 0.000 0.542 168 L N 1.222 122.427 121.223 -0.030 0.000 2.042 168 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 168 L C 2.252 179.074 176.870 -0.080 0.000 1.076 168 L CA 1.907 56.770 54.840 0.039 0.000 0.749 168 L CB -0.851 41.260 42.059 0.087 0.000 0.893 168 L HN -0.064 nan 8.230 nan 0.000 0.432 169 R N -0.786 119.637 120.500 -0.128 0.000 2.091 169 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 169 R C 2.481 178.668 176.300 -0.189 0.000 1.136 169 R CA 1.756 57.767 56.100 -0.148 0.000 0.959 169 R CB -0.493 29.719 30.300 -0.147 0.000 0.856 169 R HN 0.407 nan 8.270 nan 0.000 0.437 170 R N 0.053 120.389 120.500 -0.274 0.000 2.081 170 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 170 R C 1.756 177.986 176.300 -0.118 0.000 1.131 170 R CA 1.536 57.478 56.100 -0.264 0.000 0.960 170 R CB -0.197 29.839 30.300 -0.439 0.000 0.856 170 R HN 0.199 nan 8.270 nan 0.000 0.436 171 Y N 0.919 121.213 120.300 -0.011 0.000 2.224 171 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 171 Y C 2.153 177.797 175.900 -0.427 0.000 1.146 171 Y CA 0.879 58.923 58.100 -0.092 0.000 1.182 171 Y CB -0.592 37.840 38.460 -0.046 0.000 0.983 171 Y HN 0.049 nan 8.280 nan 0.000 0.524 172 L N -0.113 120.990 121.223 -0.200 0.000 2.141 172 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 172 L C 2.527 179.224 176.870 -0.289 0.000 1.094 172 L CA 1.536 56.178 54.840 -0.330 0.000 0.763 172 L CB -0.444 41.422 42.059 -0.321 0.000 0.908 172 L HN 0.144 nan 8.230 nan 0.000 0.437 173 K N 0.198 120.479 120.400 -0.199 0.000 2.001 173 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 173 K C 1.939 178.460 176.600 -0.133 0.000 1.048 173 K CA 1.487 57.685 56.287 -0.148 0.000 0.932 173 K CB 0.058 32.489 32.500 -0.115 0.000 0.715 173 K HN 0.207 nan 8.250 nan 0.000 0.437 174 N N 0.113 118.754 118.700 -0.098 0.000 2.142 174 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 174 N C 1.392 176.836 175.510 -0.111 0.000 1.023 174 N CA 1.483 54.526 53.050 -0.012 0.000 0.852 174 N CB -0.317 38.274 38.487 0.173 0.000 0.998 174 N HN 0.363 nan 8.380 nan 0.000 0.424 175 G N 1.086 109.579 108.800 -0.512 0.000 3.518 175 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.273 175 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.273 175 G C 1.135 175.674 174.900 -0.602 0.000 1.199 175 G CA -0.265 44.261 45.100 -0.957 0.000 0.899 175 G HN 0.332 nan 8.290 nan 0.000 0.533 176 N N 1.784 120.283 118.700 -0.335 0.000 2.091 176 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 176 N C 2.138 177.561 175.510 -0.145 0.000 1.021 176 N CA 1.636 54.555 53.050 -0.218 0.000 0.862 176 N CB -0.613 37.791 38.487 -0.138 0.000 1.018 176 N HN 0.201 nan 8.380 nan 0.000 0.429 177 A N -0.062 122.695 122.820 -0.105 0.000 2.019 177 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 177 A C 2.256 179.811 177.584 -0.048 0.000 1.164 177 A CA 1.960 53.970 52.037 -0.046 0.000 0.644 177 A CB -0.758 18.238 19.000 -0.007 0.000 0.805 177 A HN 0.514 nan 8.150 nan 0.000 0.449 178 T N -0.518 113.979 114.554 -0.095 0.000 3.004 178 T HA 0.155 4.505 4.350 -0.001 0.000 0.243 178 T C 1.744 176.361 174.700 -0.139 0.000 1.020 178 T CA 0.903 62.953 62.100 -0.084 0.000 1.145 178 T CB -0.216 68.683 68.868 0.051 0.000 0.876 178 T HN 0.313 nan 8.240 nan 0.000 0.449 179 L N 0.750 121.866 121.223 -0.178 0.000 2.156 179 L HA 0.192 4.532 4.340 -0.001 0.000 0.208 179 L C 1.732 178.652 176.870 0.083 0.000 1.095 179 L CA 0.924 55.730 54.840 -0.058 0.000 0.770 179 L CB -0.332 41.590 42.059 -0.229 0.000 0.914 179 L HN 0.194 nan 8.230 nan 0.000 0.439 180 L N 0.124 121.353 121.223 0.009 0.000 2.653 180 L HA 0.142 4.482 4.340 -0.001 0.000 0.231 180 L C 1.135 178.074 176.870 0.116 0.000 1.153 180 L CA -0.255 54.633 54.840 0.079 0.000 0.933 180 L CB -0.335 41.726 42.059 0.004 0.000 1.175 180 L HN 0.294 nan 8.230 nan 0.000 0.473 181 R N -0.428 120.146 120.500 0.122 0.000 2.583 181 R HA 0.432 4.771 4.340 -0.001 0.000 0.268 181 R C -0.759 175.694 176.300 0.254 0.000 1.101 181 R CA -0.262 55.919 56.100 0.135 0.000 1.180 181 R CB 0.686 31.028 30.300 0.071 0.000 1.128 181 R HN -0.204 nan 8.270 nan 0.000 0.568 182 T N 1.327 116.018 114.554 0.228 0.000 2.949 182 T HA 0.210 4.559 4.350 -0.001 0.000 0.300 182 T C -1.587 173.278 174.700 0.275 0.000 0.988 182 T CA -0.762 61.514 62.100 0.292 0.000 0.993 182 T CB 1.233 70.229 68.868 0.212 0.000 0.984 182 T HN 0.505 nan 8.240 nan 0.000 0.442 183 D N 2.333 122.946 120.400 0.355 0.000 2.329 183 D HA 0.364 5.004 4.640 -0.001 0.000 0.232 183 D C -0.066 176.391 176.300 0.262 0.000 1.088 183 D CA -0.259 53.903 54.000 0.270 0.000 0.835 183 D CB 1.533 42.492 40.800 0.265 0.000 1.078 183 D HN 0.312 nan 8.370 nan 0.000 0.495 184 S N 3.363 119.172 115.700 0.182 0.000 2.548 184 S HA 0.294 4.763 4.470 -0.001 0.000 0.277 184 S C -2.066 172.584 174.600 0.084 0.000 1.315 184 S CA -0.974 57.300 58.200 0.123 0.000 1.050 184 S CB 0.816 64.082 63.200 0.109 0.000 0.918 184 S HN 0.358 nan 8.310 nan 0.000 0.497 185 P HA 0.250 nan 4.420 nan 0.000 0.275 185 P C -1.098 176.257 177.300 0.092 0.000 1.228 185 P CA -0.457 62.695 63.100 0.086 0.000 0.786 185 P CB 0.576 32.199 31.700 -0.128 0.000 0.927 186 K N 1.356 121.847 120.400 0.152 0.000 2.323 186 K HA 0.701 5.020 4.320 -0.001 0.000 0.259 186 K C -0.437 176.277 176.600 0.190 0.000 0.947 186 K CA -0.677 55.690 56.287 0.132 0.000 0.819 186 K CB 2.186 34.757 32.500 0.118 0.000 1.109 186 K HN 0.499 nan 8.250 nan 0.000 0.429 187 A N 2.696 125.613 122.820 0.162 0.000 2.386 187 A HA 0.747 5.067 4.320 -0.001 0.000 0.308 187 A C -1.105 176.644 177.584 0.276 0.000 1.128 187 A CA -0.575 51.583 52.037 0.203 0.000 0.789 187 A CB 1.035 20.082 19.000 0.079 0.000 1.325 187 A HN 0.950 nan 8.150 nan 0.000 0.437 188 H N -1.857 117.316 119.070 0.171 0.000 3.003 188 H HA 0.610 5.165 4.556 -0.001 0.000 0.327 188 H C -2.342 173.153 175.328 0.279 0.000 1.353 188 H CA -0.744 55.406 56.048 0.170 0.000 1.142 188 H CB 0.546 30.381 29.762 0.121 0.000 1.864 188 H HN 0.541 nan 8.280 nan 0.000 0.529 189 V N 2.018 122.104 119.914 0.286 0.000 2.555 189 V HA 0.450 4.569 4.120 -0.001 0.000 0.302 189 V C 0.417 176.751 176.094 0.401 0.000 1.038 189 V CA -0.238 62.261 62.300 0.332 0.000 0.887 189 V CB 1.618 33.693 31.823 0.420 0.000 0.991 189 V HN 1.023 nan 8.190 nan 0.000 0.434 190 T N 0.404 115.160 114.554 0.336 0.000 2.940 190 T HA 0.589 4.938 4.350 -0.001 0.000 0.288 190 T C -0.736 173.963 174.700 -0.001 0.000 1.033 190 T CA -0.624 61.603 62.100 0.213 0.000 1.033 190 T CB 1.894 70.894 68.868 0.220 0.000 1.079 190 T HN 0.746 nan 8.240 nan 0.000 0.496 191 H N 0.880 119.746 119.070 -0.341 0.000 2.600 191 H HA 0.413 4.969 4.556 -0.001 0.000 0.357 191 H C -1.338 173.558 175.328 -0.720 0.000 1.106 191 H CA -0.555 55.160 56.048 -0.557 0.000 1.193 191 H CB 1.421 30.754 29.762 -0.715 0.000 1.594 191 H HN 0.757 nan 8.280 nan 0.000 0.526 192 H N 2.296 121.112 119.070 -0.423 0.000 2.856 192 H HA 0.157 4.712 4.556 -0.001 0.000 0.355 192 H C -0.052 175.088 175.328 -0.313 0.000 1.079 192 H CA -0.552 55.372 56.048 -0.207 0.000 1.240 192 H CB 2.012 31.674 29.762 -0.167 0.000 1.701 192 H HN 0.683 nan 8.280 nan 0.000 0.527 193 S N 3.337 119.042 115.700 0.008 0.000 2.593 193 S HA 0.546 5.015 4.470 -0.001 0.000 0.269 193 S C 0.336 174.901 174.600 -0.057 0.000 1.334 193 S CA -0.643 57.539 58.200 -0.030 0.000 1.015 193 S CB 1.541 64.766 63.200 0.041 0.000 0.912 193 S HN 0.572 nan 8.310 nan 0.000 0.541 194 R N 0.636 121.093 120.500 -0.073 0.000 2.867 194 R HA 0.449 4.789 4.340 -0.001 0.000 0.268 194 R C -1.604 174.667 176.300 -0.048 0.000 1.014 194 R CA -2.142 53.916 56.100 -0.071 0.000 0.946 194 R CB 1.049 31.288 30.300 -0.101 0.000 1.208 194 R HN 0.499 nan 8.270 nan 0.000 0.477 195 P HA -0.173 nan 4.420 nan 0.000 0.215 195 P C -0.044 177.238 177.300 -0.030 0.000 1.157 195 P CA 1.456 64.538 63.100 -0.030 0.000 0.874 195 P CB 0.379 32.062 31.700 -0.029 0.000 0.790 196 E N 0.145 120.322 120.200 -0.038 0.000 2.250 196 E HA 0.142 4.492 4.350 -0.001 0.000 0.269 196 E C -0.616 175.958 176.600 -0.043 0.000 1.018 196 E CA -0.586 55.792 56.400 -0.036 0.000 0.873 196 E CB 0.060 29.738 29.700 -0.037 0.000 1.134 196 E HN -0.121 nan 8.360 nan 0.000 0.403 197 D N 2.917 123.296 120.400 -0.035 0.000 2.746 197 D HA -0.024 4.615 4.640 -0.001 0.000 0.233 197 D C -0.625 175.641 176.300 -0.057 0.000 1.120 197 D CA 1.089 55.068 54.000 -0.036 0.000 1.421 197 D CB -0.191 40.594 40.800 -0.024 0.000 1.142 197 D HN 0.143 nan 8.370 nan 0.000 0.479 198 K N -0.588 119.763 120.400 -0.081 0.000 2.579 198 K HA 0.630 4.949 4.320 -0.001 0.000 0.284 198 K C -1.185 175.308 176.600 -0.179 0.000 0.990 198 K CA -1.115 55.095 56.287 -0.128 0.000 0.880 198 K CB 2.343 34.766 32.500 -0.129 0.000 1.488 198 K HN 0.003 nan 8.250 nan 0.000 0.425 199 V N -2.388 117.359 119.914 -0.278 0.000 3.114 199 V HA 0.647 4.767 4.120 -0.001 0.000 0.308 199 V C -0.854 174.955 176.094 -0.474 0.000 1.168 199 V CA -0.632 61.413 62.300 -0.426 0.000 1.015 199 V CB 1.961 33.396 31.823 -0.646 0.000 1.050 199 V HN 0.710 nan 8.190 nan 0.000 0.433 200 T N 4.522 118.786 114.554 -0.483 0.000 2.767 200 T HA 0.670 5.019 4.350 -0.001 0.000 0.284 200 T C -0.369 174.045 174.700 -0.477 0.000 0.973 200 T CA -0.179 61.684 62.100 -0.395 0.000 0.996 200 T CB 0.743 69.478 68.868 -0.221 0.000 0.927 200 T HN 0.628 nan 8.240 nan 0.000 0.456 201 L N 3.818 124.740 121.223 -0.501 0.000 2.287 201 L HA 0.593 4.932 4.340 -0.001 0.000 0.287 201 L C 0.315 177.078 176.870 -0.179 0.000 1.022 201 L CA -0.785 53.803 54.840 -0.420 0.000 0.814 201 L CB 1.479 43.137 42.059 -0.669 0.000 1.217 201 L HN 0.408 nan 8.230 nan 0.000 0.420 202 R N 2.844 123.380 120.500 0.060 0.000 2.393 202 R HA 0.442 4.781 4.340 -0.001 0.000 0.315 202 R C -1.302 175.157 176.300 0.265 0.000 0.952 202 R CA -0.418 55.754 56.100 0.121 0.000 0.842 202 R CB 1.674 31.884 30.300 -0.149 0.000 1.163 202 R HN 0.694 nan 8.270 nan 0.000 0.450 203 c N 6.449 125.254 118.600 0.342 0.000 2.273 203 c HA 0.553 5.123 4.570 -0.001 0.000 0.328 203 c C -1.007 173.086 174.090 0.006 0.000 1.275 203 c CA -0.587 55.831 56.329 0.149 0.000 1.704 203 c CB -0.484 41.970 42.510 -0.092 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.187 125.443 121.300 -0.074 0.000 2.520 204 W HA 0.624 5.283 4.660 -0.001 0.000 0.323 204 W C -0.071 176.476 176.519 0.047 0.000 1.062 204 W CA -0.404 56.930 57.345 -0.018 0.000 1.215 204 W CB 1.484 30.783 29.460 -0.269 0.000 1.340 204 W HN 0.900 nan 8.180 nan 0.000 0.516 205 A N 4.571 127.647 122.820 0.426 0.000 2.319 205 A HA 0.870 5.190 4.320 -0.001 0.000 0.310 205 A C -1.292 176.638 177.584 0.577 0.000 1.152 205 A CA -0.583 51.679 52.037 0.376 0.000 0.783 205 A CB 0.516 19.638 19.000 0.203 0.000 1.184 205 A HN 0.677 nan 8.150 nan 0.000 0.474 206 L N 1.198 122.703 121.223 0.470 0.000 2.323 206 L HA 0.772 5.112 4.340 -0.001 0.000 0.265 206 L C 1.209 178.244 176.870 0.275 0.000 1.012 206 L CA -0.546 54.505 54.840 0.353 0.000 0.820 206 L CB 1.760 43.975 42.059 0.260 0.000 1.334 206 L HN 1.160 nan 8.230 nan 0.000 0.427 207 G N 1.397 110.252 108.800 0.093 0.000 2.305 207 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 207 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 207 G C -0.360 174.615 174.900 0.123 0.000 1.036 207 G CA 0.773 45.907 45.100 0.057 0.000 0.887 207 G HN 0.556 nan 8.290 nan 0.000 0.505 208 F N -1.945 118.081 119.950 0.127 0.000 2.497 208 F HA 0.899 5.426 4.527 -0.001 0.000 0.331 208 F C -0.317 175.692 175.800 0.349 0.000 1.060 208 F CA -2.917 55.135 58.000 0.086 0.000 0.989 208 F CB 1.369 40.206 39.000 -0.272 0.000 1.245 208 F HN 0.183 nan 8.300 nan 0.000 0.486 209 Y N 1.924 122.531 120.300 0.511 0.000 2.474 209 Y HA 0.428 4.977 4.550 -0.001 0.000 0.326 209 Y C -2.931 173.276 175.900 0.512 0.000 1.160 209 Y CA -2.255 56.151 58.100 0.510 0.000 1.056 209 Y CB 2.105 40.781 38.460 0.361 0.000 1.330 209 Y HN 0.551 nan 8.280 nan 0.000 0.447 210 P HA 0.147 nan 4.420 nan 0.000 0.275 210 P C -0.054 177.148 177.300 -0.164 0.000 1.270 210 P CA 0.666 63.315 63.100 -0.751 0.000 0.791 210 P CB 0.845 32.227 31.700 -0.530 0.000 1.089 211 A N -0.529 121.972 122.820 -0.532 0.000 1.969 211 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 211 A C 1.002 178.551 177.584 -0.059 0.000 1.169 211 A CA 1.124 52.842 52.037 -0.532 0.000 0.635 211 A CB -1.368 16.894 19.000 -1.230 0.000 0.810 211 A HN 0.596 nan 8.150 nan 0.000 0.445 212 D N -0.533 119.793 120.400 -0.123 0.000 2.487 212 D HA 0.366 5.005 4.640 -0.001 0.000 0.243 212 D C -0.401 175.882 176.300 -0.028 0.000 1.154 212 D CA 0.714 54.661 54.000 -0.088 0.000 0.876 212 D CB 0.169 40.886 40.800 -0.137 0.000 1.161 212 D HN 0.309 nan 8.370 nan 0.000 0.478 213 I N 1.664 122.212 120.570 -0.038 0.000 3.066 213 I HA 0.324 4.494 4.170 -0.001 0.000 0.307 213 I C -1.372 174.719 176.117 -0.044 0.000 1.366 213 I CA -0.431 60.831 61.300 -0.064 0.000 0.972 213 I CB 2.251 40.054 38.000 -0.329 0.000 1.307 213 I HN 0.259 nan 8.210 nan 0.000 0.470 214 T N 5.947 120.505 114.554 0.008 0.000 2.879 214 T HA 0.566 4.915 4.350 -0.001 0.000 0.290 214 T C -0.962 173.814 174.700 0.126 0.000 0.993 214 T CA -0.394 61.738 62.100 0.052 0.000 0.975 214 T CB 1.252 70.132 68.868 0.021 0.000 0.981 214 T HN 0.268 nan 8.240 nan 0.000 0.439 215 L N 3.880 125.140 121.223 0.062 0.000 2.356 215 L HA 0.747 5.086 4.340 -0.001 0.000 0.277 215 L C 0.228 177.134 176.870 0.059 0.000 0.996 215 L CA -0.719 54.141 54.840 0.033 0.000 0.822 215 L CB 1.989 44.037 42.059 -0.017 0.000 1.256 215 L HN 0.798 nan 8.230 nan 0.000 0.413 216 T N -1.910 112.683 114.554 0.065 0.000 2.896 216 T HA 0.560 4.910 4.350 -0.001 0.000 0.297 216 T C -1.387 173.349 174.700 0.060 0.000 1.108 216 T CA -0.721 61.452 62.100 0.121 0.000 1.004 216 T CB 1.596 70.574 68.868 0.183 0.000 1.159 216 T HN 0.391 nan 8.240 nan 0.000 0.499 217 W N 0.845 122.260 121.300 0.191 0.000 2.573 217 W HA 0.627 5.287 4.660 -0.001 0.000 0.326 217 W C 0.114 176.774 176.519 0.235 0.000 1.049 217 W CA -0.519 56.962 57.345 0.226 0.000 1.220 217 W CB 2.070 31.645 29.460 0.190 0.000 1.373 217 W HN 0.689 nan 8.180 nan 0.000 0.507 218 Q N 2.314 122.450 119.800 0.560 0.000 2.413 218 Q HA 0.695 5.035 4.340 -0.001 0.000 0.276 218 Q C -1.714 174.439 176.000 0.255 0.000 1.099 218 Q CA -1.418 54.594 55.803 0.348 0.000 0.814 218 Q CB 2.939 31.847 28.738 0.282 0.000 1.379 218 Q HN 0.363 nan 8.270 nan 0.000 0.436 219 L N 2.548 123.822 121.223 0.084 0.000 2.482 219 L HA 0.360 4.700 4.340 -0.001 0.000 0.269 219 L C -0.570 176.280 176.870 -0.035 0.000 0.967 219 L CA 0.127 54.896 54.840 -0.119 0.000 0.851 219 L CB 1.431 43.326 42.059 -0.274 0.000 1.242 219 L HN 0.814 nan 8.230 nan 0.000 0.404 220 N N 3.967 122.660 118.700 -0.010 0.000 2.708 220 N HA -0.174 4.566 4.740 -0.001 0.000 0.251 220 N C 0.885 176.410 175.510 0.025 0.000 1.123 220 N CA 2.101 55.163 53.050 0.020 0.000 0.739 220 N CB -1.016 37.479 38.487 0.014 0.000 1.113 220 N HN 1.678 nan 8.380 nan 0.000 0.561 221 G N -1.205 107.618 108.800 0.038 0.000 2.175 221 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.244 221 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.244 221 G C -0.287 174.622 174.900 0.015 0.000 0.982 221 G CA 0.436 45.552 45.100 0.026 0.000 0.641 221 G HN 0.791 nan 8.290 nan 0.000 0.527 222 E N 0.997 121.214 120.200 0.028 0.000 2.197 222 E HA 0.453 4.803 4.350 -0.001 0.000 0.281 222 E C 0.141 176.778 176.600 0.062 0.000 0.995 222 E CA -0.596 55.823 56.400 0.031 0.000 0.808 222 E CB 0.580 30.297 29.700 0.028 0.000 1.093 222 E HN 0.478 nan 8.360 nan 0.000 0.394 223 E N 3.655 123.887 120.200 0.053 0.000 2.373 223 E HA 0.096 4.446 4.350 -0.001 0.000 0.267 223 E C -0.080 176.585 176.600 0.110 0.000 1.032 223 E CA -0.012 56.440 56.400 0.088 0.000 0.889 223 E CB 0.943 30.672 29.700 0.048 0.000 0.984 223 E HN 0.511 nan 8.360 nan 0.000 0.425 224 L N 3.835 125.159 121.223 0.169 0.000 3.108 224 L HA 0.156 4.495 4.340 -0.001 0.000 0.251 224 L C 0.793 177.745 176.870 0.136 0.000 1.315 224 L CA -0.282 54.652 54.840 0.158 0.000 1.048 224 L CB -0.016 42.172 42.059 0.215 0.000 1.432 224 L HN 0.565 nan 8.230 nan 0.000 0.543 225 I N 0.056 120.687 120.570 0.102 0.000 2.423 225 I HA -0.283 3.887 4.170 -0.001 0.000 0.254 225 I C 2.631 178.780 176.117 0.053 0.000 1.151 225 I CA 1.454 62.800 61.300 0.076 0.000 1.421 225 I CB -0.351 37.674 38.000 0.043 0.000 1.079 225 I HN 0.503 nan 8.210 nan 0.000 0.431 226 Q N 0.269 120.097 119.800 0.047 0.000 2.123 226 Q HA -0.178 4.161 4.340 -0.001 0.000 0.199 226 Q C 0.621 176.638 176.000 0.028 0.000 0.966 226 Q CA 1.421 57.242 55.803 0.030 0.000 0.845 226 Q CB 0.195 28.949 28.738 0.026 0.000 0.907 226 Q HN 0.426 nan 8.270 nan 0.000 0.439 227 D N -0.199 120.224 120.400 0.039 0.000 2.368 227 D HA 0.136 4.775 4.640 -0.001 0.000 0.218 227 D C -0.222 176.089 176.300 0.018 0.000 1.112 227 D CA 0.156 54.169 54.000 0.021 0.000 0.834 227 D CB 0.256 41.067 40.800 0.019 0.000 0.953 227 D HN 0.268 nan 8.370 nan 0.000 0.505 228 M N 0.934 120.563 119.600 0.049 0.000 2.277 228 M HA 0.189 4.668 4.480 -0.001 0.000 0.350 228 M C -0.184 176.145 176.300 0.049 0.000 1.180 228 M CA -0.213 55.131 55.300 0.073 0.000 1.103 228 M CB 1.799 34.485 32.600 0.144 0.000 1.577 228 M HN -0.223 nan 8.290 nan 0.000 0.459 229 E N 3.917 124.158 120.200 0.069 0.000 2.212 229 E HA 0.649 4.998 4.350 -0.001 0.000 0.268 229 E C -1.862 174.738 176.600 -0.001 0.000 0.902 229 E CA -0.810 55.618 56.400 0.048 0.000 0.779 229 E CB 1.427 31.191 29.700 0.107 0.000 1.172 229 E HN 0.537 nan 8.360 nan 0.000 0.409 230 L N 0.947 122.032 121.223 -0.232 0.000 2.801 230 L HA 0.657 4.997 4.340 -0.001 0.000 0.264 230 L C -1.196 175.220 176.870 -0.756 0.000 1.086 230 L CA -1.106 53.379 54.840 -0.591 0.000 0.920 230 L CB 0.419 42.298 42.059 -0.298 0.000 1.529 230 L HN 0.257 nan 8.230 nan 0.000 0.399 231 V N -3.042 116.303 119.914 -0.949 0.000 2.815 231 V HA 0.706 4.826 4.120 -0.001 0.000 0.314 231 V C -0.127 175.754 176.094 -0.356 0.000 1.064 231 V CA -0.649 61.266 62.300 -0.642 0.000 0.952 231 V CB 1.510 32.878 31.823 -0.758 0.000 1.020 231 V HN 0.860 nan 8.190 nan 0.000 0.439 232 E N 1.176 121.255 120.200 -0.203 0.000 2.398 232 E HA 0.214 4.564 4.350 -0.001 0.000 0.263 232 E C -0.037 176.532 176.600 -0.052 0.000 1.046 232 E CA -0.135 56.201 56.400 -0.106 0.000 0.908 232 E CB 0.559 30.219 29.700 -0.067 0.000 0.963 232 E HN 0.810 nan 8.360 nan 0.000 0.431 233 T N 3.465 118.024 114.554 0.007 0.000 2.934 233 T HA 0.038 4.387 4.350 -0.001 0.000 0.306 233 T C 0.236 175.030 174.700 0.156 0.000 1.042 233 T CA 0.377 62.546 62.100 0.115 0.000 1.145 233 T CB 0.051 68.996 68.868 0.129 0.000 0.982 233 T HN 0.421 nan 8.240 nan 0.000 0.544 234 R N 3.090 123.729 120.500 0.232 0.000 2.744 234 R HA 0.584 4.923 4.340 -0.001 0.000 0.279 234 R C -3.256 173.182 176.300 0.230 0.000 0.977 234 R CA -2.489 53.748 56.100 0.229 0.000 0.906 234 R CB 1.385 31.760 30.300 0.125 0.000 1.197 234 R HN 0.277 nan 8.270 nan 0.000 0.463 235 P HA 0.084 nan 4.420 nan 0.000 0.275 235 P C -0.381 176.805 177.300 -0.191 0.000 1.227 235 P CA -0.228 62.679 63.100 -0.320 0.000 0.781 235 P CB 1.501 33.069 31.700 -0.221 0.000 0.906 236 A N 1.915 124.577 122.820 -0.263 0.000 2.535 236 A HA 0.517 4.836 4.320 -0.001 0.000 0.273 236 A C 1.418 178.937 177.584 -0.109 0.000 1.267 236 A CA 0.368 52.328 52.037 -0.129 0.000 0.940 236 A CB -0.879 18.057 19.000 -0.107 0.000 1.101 236 A HN 0.688 nan 8.150 nan 0.000 0.521 237 G N 0.702 109.425 108.800 -0.129 0.000 2.195 237 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.246 237 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.246 237 G C 0.251 175.099 174.900 -0.087 0.000 0.984 237 G CA 0.734 45.780 45.100 -0.091 0.000 0.633 237 G HN 0.923 nan 8.290 nan 0.000 0.525 238 D N -1.143 119.193 120.400 -0.107 0.000 2.582 238 D HA 0.443 5.082 4.640 -0.001 0.000 0.246 238 D C 1.485 177.732 176.300 -0.088 0.000 1.334 238 D CA 0.627 54.579 54.000 -0.080 0.000 0.805 238 D CB -0.290 40.474 40.800 -0.059 0.000 1.087 238 D HN 1.561 nan 8.370 nan 0.000 0.499 239 G N 0.244 108.963 108.800 -0.134 0.000 2.176 239 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.232 239 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.232 239 G C 0.437 175.270 174.900 -0.112 0.000 0.986 239 G CA 0.429 45.464 45.100 -0.109 0.000 0.643 239 G HN 0.850 nan 8.290 nan 0.000 0.522 240 T N -1.713 112.715 114.554 -0.210 0.000 2.938 240 T HA 0.841 5.191 4.350 -0.001 0.000 0.285 240 T C -0.254 174.115 174.700 -0.552 0.000 1.028 240 T CA -0.884 61.133 62.100 -0.138 0.000 1.005 240 T CB 2.359 71.197 68.868 -0.050 0.000 1.157 240 T HN 0.408 nan 8.240 nan 0.000 0.550 241 F N 0.186 119.908 119.950 -0.379 0.000 2.631 241 F HA 0.694 5.220 4.527 -0.001 0.000 0.328 241 F C 0.140 175.380 175.800 -0.932 0.000 1.067 241 F CA -0.872 56.786 58.000 -0.569 0.000 0.969 241 F CB 2.252 40.933 39.000 -0.531 0.000 1.332 241 F HN 0.925 nan 8.300 nan 0.000 0.490 242 Q N 0.625 120.291 119.800 -0.224 0.000 2.511 242 Q HA 0.717 5.056 4.340 -0.001 0.000 0.289 242 Q C -1.895 174.323 176.000 0.363 0.000 1.021 242 Q CA -1.197 54.669 55.803 0.105 0.000 0.785 242 Q CB 3.532 32.412 28.738 0.238 0.000 1.472 242 Q HN 0.642 nan 8.270 nan 0.000 0.411 243 K N 0.636 121.316 120.400 0.468 0.000 2.597 243 K HA 0.493 4.813 4.320 -0.001 0.000 0.282 243 K C -2.025 174.685 176.600 0.184 0.000 0.975 243 K CA -0.589 55.846 56.287 0.247 0.000 0.867 243 K CB 1.821 34.467 32.500 0.243 0.000 1.465 243 K HN 0.836 nan 8.250 nan 0.000 0.417 244 W N 0.798 121.996 121.300 -0.169 0.000 3.107 244 W HA 0.822 5.481 4.660 -0.001 0.000 0.331 244 W C -2.008 174.381 176.519 -0.216 0.000 1.204 244 W CA -1.017 56.085 57.345 -0.406 0.000 1.184 244 W CB 1.399 30.163 29.460 -1.160 0.000 1.421 244 W HN 0.706 nan 8.180 nan 0.000 0.544 245 A N 2.176 125.197 122.820 0.334 0.000 2.455 245 A HA 0.739 5.059 4.320 -0.001 0.000 0.300 245 A C -0.837 177.120 177.584 0.622 0.000 1.040 245 A CA -0.386 51.870 52.037 0.364 0.000 0.697 245 A CB 1.653 20.796 19.000 0.239 0.000 1.265 245 A HN 0.997 nan 8.150 nan 0.000 0.407 246 S N 0.276 116.271 115.700 0.492 0.000 2.632 246 S HA 0.887 5.357 4.470 -0.001 0.000 0.289 246 S C -1.008 173.525 174.600 -0.111 0.000 1.115 246 S CA -0.584 57.735 58.200 0.198 0.000 0.889 246 S CB 1.598 64.872 63.200 0.124 0.000 1.116 246 S HN 2.111 nan 8.310 nan 0.000 0.486 247 V N 0.826 120.456 119.914 -0.474 0.000 3.012 247 V HA 0.682 4.802 4.120 -0.001 0.000 0.307 247 V C -1.547 174.249 176.094 -0.497 0.000 1.166 247 V CA -0.652 61.355 62.300 -0.488 0.000 0.974 247 V CB 2.178 33.581 31.823 -0.699 0.000 1.040 247 V HN 0.983 nan 8.190 nan 0.000 0.428 248 V N 6.200 125.897 119.914 -0.361 0.000 2.394 248 V HA 0.678 4.797 4.120 -0.001 0.000 0.282 248 V C -0.009 175.847 176.094 -0.396 0.000 1.031 248 V CA 0.010 62.105 62.300 -0.342 0.000 0.881 248 V CB 1.395 33.090 31.823 -0.214 0.000 0.982 248 V HN 0.977 nan 8.190 nan 0.000 0.451 249 V N 3.586 123.214 119.914 -0.475 0.000 3.074 249 V HA 0.778 4.897 4.120 -0.001 0.000 0.314 249 V C -2.943 172.984 176.094 -0.280 0.000 1.117 249 V CA -3.047 58.960 62.300 -0.488 0.000 1.014 249 V CB 2.252 33.494 31.823 -0.968 0.000 1.057 249 V HN 0.623 nan 8.190 nan 0.000 0.438 250 P HA 0.261 nan 4.420 nan 0.000 0.271 250 P C -0.495 176.762 177.300 -0.072 0.000 1.216 250 P CA -0.181 62.867 63.100 -0.087 0.000 0.771 250 P CB 0.448 32.125 31.700 -0.039 0.000 0.864 251 L N 3.357 124.546 121.223 -0.056 0.000 2.499 251 L HA 0.291 4.631 4.340 -0.001 0.000 0.273 251 L C 1.383 178.272 176.870 0.031 0.000 1.195 251 L CA 1.837 56.667 54.840 -0.017 0.000 0.882 251 L CB -1.032 41.023 42.059 -0.006 0.000 1.133 251 L HN 0.776 nan 8.230 nan 0.000 0.483 252 G N 3.120 111.971 108.800 0.086 0.000 2.175 252 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 252 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 252 G C 0.725 175.724 174.900 0.166 0.000 0.982 252 G CA 0.306 45.484 45.100 0.130 0.000 0.641 252 G HN 0.545 nan 8.290 nan 0.000 0.527 253 K N 0.135 120.625 120.400 0.151 0.000 2.564 253 K HA 0.313 4.633 4.320 -0.001 0.000 0.205 253 K C 1.244 178.091 176.600 0.412 0.000 1.053 253 K CA 0.194 56.601 56.287 0.200 0.000 1.072 253 K CB 0.814 33.318 32.500 0.005 0.000 0.822 253 K HN 0.418 nan 8.250 nan 0.000 0.497 254 E N 0.601 121.017 120.200 0.360 0.000 2.268 254 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 254 E C 1.396 178.334 176.600 0.564 0.000 0.995 254 E CA 0.845 57.474 56.400 0.382 0.000 0.836 254 E CB 0.181 30.069 29.700 0.314 0.000 0.763 254 E HN 0.119 nan 8.360 nan 0.000 0.491 255 Q N -0.589 119.535 119.800 0.540 0.000 2.436 255 Q HA -0.084 4.255 4.340 -0.001 0.000 0.209 255 Q C 0.858 177.018 176.000 0.267 0.000 0.965 255 Q CA 0.878 56.900 55.803 0.364 0.000 0.910 255 Q CB -0.040 28.821 28.738 0.205 0.000 0.980 255 Q HN 0.506 nan 8.270 nan 0.000 0.491 256 Y N -1.370 119.079 120.300 0.248 0.000 2.511 256 Y HA 0.049 4.599 4.550 -0.001 0.000 0.279 256 Y C 0.045 175.928 175.900 -0.028 0.000 1.157 256 Y CA -0.293 57.848 58.100 0.069 0.000 1.300 256 Y CB 0.200 38.630 38.460 -0.050 0.000 1.052 256 Y HN -0.023 nan 8.280 nan 0.000 0.529 257 Y N 0.009 120.513 120.300 0.341 0.000 2.360 257 Y HA 0.499 5.049 4.550 -0.001 0.000 0.337 257 Y C 0.478 176.667 175.900 0.482 0.000 1.039 257 Y CA -1.573 56.759 58.100 0.388 0.000 1.109 257 Y CB 1.415 40.047 38.460 0.288 0.000 1.201 257 Y HN -0.181 nan 8.280 nan 0.000 0.458 258 T N -0.965 113.934 114.554 0.574 0.000 2.893 258 T HA 0.468 4.817 4.350 -0.001 0.000 0.293 258 T C -0.971 173.661 174.700 -0.114 0.000 1.027 258 T CA -0.854 61.375 62.100 0.215 0.000 0.988 258 T CB 1.161 70.047 68.868 0.031 0.000 1.043 258 T HN 0.794 nan 8.240 nan 0.000 0.461 259 c N 4.087 122.298 118.600 -0.648 0.000 2.330 259 c HA 0.599 5.168 4.570 -0.001 0.000 0.344 259 c C -0.344 173.324 174.090 -0.704 0.000 1.273 259 c CA -0.324 55.419 56.329 -0.978 0.000 1.879 259 c CB -0.826 40.974 42.510 -1.184 0.000 2.376 259 c HN 0.989 nan 8.230 nan 0.000 0.534 260 H N 4.136 123.003 119.070 -0.338 0.000 2.489 260 H HA 0.527 5.082 4.556 -0.001 0.000 0.343 260 H C -0.865 174.260 175.328 -0.338 0.000 1.086 260 H CA -0.316 55.546 56.048 -0.311 0.000 1.198 260 H CB 1.889 31.540 29.762 -0.185 0.000 1.490 260 H HN 0.516 nan 8.280 nan 0.000 0.504 261 V N 4.781 124.474 119.914 -0.368 0.000 2.444 261 V HA 0.224 4.343 4.120 -0.001 0.000 0.294 261 V C -0.987 174.887 176.094 -0.367 0.000 1.022 261 V CA -0.836 61.308 62.300 -0.261 0.000 0.850 261 V CB 0.801 32.511 31.823 -0.188 0.000 0.992 261 V HN 0.571 nan 8.190 nan 0.000 0.426 262 Y N 3.523 123.801 120.300 -0.037 0.000 2.364 262 Y HA 0.806 5.355 4.550 -0.001 0.000 0.340 262 Y C -0.007 175.892 175.900 -0.001 0.000 0.975 262 Y CA -0.592 57.497 58.100 -0.018 0.000 1.089 262 Y CB 1.726 40.168 38.460 -0.031 0.000 1.192 262 Y HN 0.829 nan 8.280 nan 0.000 0.454 263 H N -0.068 119.013 119.070 0.018 0.000 3.037 263 H HA 0.154 4.709 4.556 -0.001 0.000 0.336 263 H C 0.430 175.755 175.328 -0.005 0.000 1.323 263 H CA -0.642 55.378 56.048 -0.046 0.000 1.159 263 H CB 1.703 31.384 29.762 -0.134 0.000 1.882 263 H HN 0.686 nan 8.280 nan 0.000 0.535 264 Q N 1.931 121.387 119.800 -0.574 0.000 2.248 264 Q HA -0.075 4.265 4.340 -0.001 0.000 0.208 264 Q C 1.008 177.010 176.000 0.003 0.000 0.984 264 Q CA 1.929 57.569 55.803 -0.272 0.000 0.875 264 Q CB -0.269 28.255 28.738 -0.356 0.000 0.910 264 Q HN 0.798 nan 8.270 nan 0.000 0.433 265 G N -0.112 108.860 108.800 0.287 0.000 3.233 265 G HA2 0.242 4.201 3.960 -0.001 0.000 0.227 265 G HA3 0.242 4.201 3.960 -0.001 0.000 0.227 265 G C -0.064 174.945 174.900 0.183 0.000 1.175 265 G CA -0.329 44.942 45.100 0.284 0.000 0.781 265 G HN 0.170 nan 8.290 nan 0.000 0.542 266 L N 0.726 122.035 121.223 0.144 0.000 2.384 266 L HA 0.291 4.631 4.340 -0.001 0.000 0.261 266 L C -1.676 175.224 176.870 0.051 0.000 1.024 266 L CA -1.730 53.156 54.840 0.077 0.000 0.899 266 L CB 2.338 44.428 42.059 0.052 0.000 1.243 266 L HN -0.104 nan 8.230 nan 0.000 0.449 267 P HA -0.152 nan 4.420 nan 0.000 0.217 267 P C -0.300 177.016 177.300 0.027 0.000 1.151 267 P CA 1.401 64.521 63.100 0.033 0.000 0.849 267 P CB 0.333 32.050 31.700 0.028 0.000 0.787 268 E N -1.173 119.036 120.200 0.016 0.000 2.246 268 E HA 0.321 4.671 4.350 -0.001 0.000 0.266 268 E C -2.558 174.023 176.600 -0.032 0.000 0.880 268 E CA -2.577 53.826 56.400 0.004 0.000 0.762 268 E CB 1.311 31.012 29.700 0.001 0.000 1.180 268 E HN -0.027 nan 8.360 nan 0.000 0.416 269 P HA -0.051 nan 4.420 nan 0.000 0.266 269 P C -0.668 176.515 177.300 -0.196 0.000 1.193 269 P CA 0.276 63.239 63.100 -0.228 0.000 0.770 269 P CB 0.506 31.913 31.700 -0.490 0.000 0.836 270 L N 1.868 122.955 121.223 -0.227 0.000 2.375 270 L HA 0.367 4.707 4.340 -0.001 0.000 0.271 270 L C 0.539 177.253 176.870 -0.260 0.000 1.107 270 L CA 0.125 54.855 54.840 -0.182 0.000 0.806 270 L CB 0.681 42.653 42.059 -0.144 0.000 1.146 270 L HN 0.302 nan 8.230 nan 0.000 0.447 271 T N 3.780 118.193 114.554 -0.236 0.000 2.847 271 T HA 0.647 4.996 4.350 -0.001 0.000 0.291 271 T C -0.589 173.963 174.700 -0.247 0.000 0.998 271 T CA -0.436 61.445 62.100 -0.364 0.000 0.967 271 T CB 1.224 69.928 68.868 -0.273 0.000 0.954 271 T HN 0.126 nan 8.240 nan 0.000 0.441 272 L N 3.011 124.066 121.223 -0.279 0.000 2.341 272 L HA 0.757 5.097 4.340 -0.001 0.000 0.267 272 L C 0.183 177.022 176.870 -0.052 0.000 1.009 272 L CA -0.801 53.960 54.840 -0.131 0.000 0.819 272 L CB 1.824 43.824 42.059 -0.099 0.000 1.323 272 L HN 0.446 nan 8.230 nan 0.000 0.425 273 R N -0.387 120.155 120.500 0.070 0.000 2.740 273 R HA 0.383 4.722 4.340 -0.001 0.000 0.273 273 R C -1.481 174.986 176.300 0.278 0.000 0.998 273 R CA -0.778 55.445 56.100 0.206 0.000 0.900 273 R CB 1.956 32.342 30.300 0.143 0.000 1.223 273 R HN 0.587 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.423 121.300 0.205 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.449 57.345 0.174 0.000 1.226 274 W CB 0.000 29.585 29.460 0.209 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535