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 1g7q_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 0.000 174.719 174.900 -0.302 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 2 P HA 0.378 nan 4.420 nan 0.000 0.274 2 P C -1.159 175.791 177.300 -0.582 0.000 1.237 2 P CA 0.123 63.054 63.100 -0.280 0.000 0.793 2 P CB 1.123 32.743 31.700 -0.134 0.000 0.977 3 H N -1.029 118.056 119.070 0.024 0.000 2.980 3 H HA 0.452 5.007 4.556 -0.001 0.000 0.367 3 H C -0.260 175.102 175.328 0.058 0.000 1.206 3 H CA -0.479 55.593 56.048 0.039 0.000 1.126 3 H CB 2.215 31.995 29.762 0.029 0.000 1.838 3 H HN 0.513 nan 8.280 nan 0.000 0.552 4 S N 1.217 117.041 115.700 0.207 0.000 2.570 4 S HA 0.573 5.043 4.470 -0.001 0.000 0.286 4 S C -1.308 173.401 174.600 0.182 0.000 1.099 4 S CA -0.889 57.416 58.200 0.175 0.000 0.913 4 S CB 2.385 65.697 63.200 0.187 0.000 1.085 4 S HN 0.351 nan 8.310 nan 0.000 0.480 5 L N 1.641 122.962 121.223 0.163 0.000 2.349 5 L HA 0.704 5.044 4.340 -0.001 0.000 0.278 5 L C -0.804 176.154 176.870 0.146 0.000 0.996 5 L CA -0.327 54.617 54.840 0.173 0.000 0.825 5 L CB 1.279 43.487 42.059 0.247 0.000 1.243 5 L HN 0.900 nan 8.230 nan 0.000 0.412 6 R N 4.262 124.833 120.500 0.119 0.000 2.686 6 R HA 0.570 4.909 4.340 -0.001 0.000 0.283 6 R C -1.771 174.497 176.300 -0.053 0.000 0.978 6 R CA -0.699 55.458 56.100 0.095 0.000 0.897 6 R CB 2.215 32.610 30.300 0.158 0.000 1.192 6 R HN 0.484 nan 8.270 nan 0.000 0.457 7 Y N 1.650 122.065 120.300 0.192 0.000 2.331 7 Y HA 0.403 4.953 4.550 -0.001 0.000 0.334 7 Y C -0.709 175.212 175.900 0.034 0.000 0.960 7 Y CA -0.694 57.545 58.100 0.232 0.000 1.130 7 Y CB 1.302 39.889 38.460 0.212 0.000 1.164 7 Y HN 0.409 nan 8.280 nan 0.000 0.458 8 F N 3.144 123.282 119.950 0.312 0.000 2.385 8 F HA 0.567 5.093 4.527 -0.001 0.000 0.360 8 F C -0.316 175.535 175.800 0.084 0.000 1.122 8 F CA -1.010 57.098 58.000 0.180 0.000 1.090 8 F CB 0.989 40.089 39.000 0.166 0.000 1.150 8 F HN 0.070 nan 8.300 nan 0.000 0.472 9 V N 2.788 122.769 119.914 0.111 0.000 2.459 9 V HA 0.623 4.743 4.120 -0.001 0.000 0.295 9 V C -0.271 175.704 176.094 -0.198 0.000 1.029 9 V CA -0.538 61.699 62.300 -0.105 0.000 0.874 9 V CB 2.056 33.798 31.823 -0.135 0.000 0.985 9 V HN 0.766 nan 8.190 nan 0.000 0.438 10 T N 3.507 117.883 114.554 -0.297 0.000 2.921 10 T HA 0.746 5.096 4.350 -0.001 0.000 0.297 10 T C -0.466 174.102 174.700 -0.221 0.000 1.013 10 T CA -0.414 61.560 62.100 -0.210 0.000 0.990 10 T CB 1.748 70.557 68.868 -0.098 0.000 1.023 10 T HN 0.932 nan 8.240 nan 0.000 0.447 11 A N 2.655 125.404 122.820 -0.118 0.000 2.319 11 A HA 0.785 5.105 4.320 -0.001 0.000 0.310 11 A C -0.812 176.821 177.584 0.081 0.000 1.152 11 A CA -0.661 51.410 52.037 0.057 0.000 0.783 11 A CB 0.950 20.017 19.000 0.111 0.000 1.184 11 A HN 0.685 nan 8.150 nan 0.000 0.474 12 V N 2.904 122.871 119.914 0.088 0.000 2.443 12 V HA 0.482 4.601 4.120 -0.001 0.000 0.293 12 V C 0.542 176.687 176.094 0.085 0.000 1.021 12 V CA -0.438 61.904 62.300 0.070 0.000 0.848 12 V CB 1.462 33.301 31.823 0.027 0.000 0.998 12 V HN 1.071 nan 8.190 nan 0.000 0.424 13 S N 4.923 120.684 115.700 0.102 0.000 2.603 13 S HA 0.658 5.127 4.470 -0.001 0.000 0.268 13 S C 0.073 174.705 174.600 0.054 0.000 1.317 13 S CA -0.767 57.492 58.200 0.097 0.000 1.012 13 S CB 0.811 64.094 63.200 0.138 0.000 0.926 13 S HN 0.910 nan 8.310 nan 0.000 0.539 14 R N -0.504 120.024 120.500 0.047 0.000 2.818 14 R HA 0.353 4.692 4.340 -0.001 0.000 0.258 14 R C -3.446 172.870 176.300 0.027 0.000 1.797 14 R CA -1.575 54.539 56.100 0.024 0.000 1.532 14 R CB -0.173 30.137 30.300 0.017 0.000 1.413 14 R HN 0.340 nan 8.270 nan 0.000 0.622 15 P HA -0.036 nan 4.420 nan 0.000 0.261 15 P C 0.982 178.294 177.300 0.020 0.000 1.173 15 P CA 2.001 65.119 63.100 0.032 0.000 0.760 15 P CB 0.722 32.443 31.700 0.036 0.000 0.783 16 G N 2.495 111.307 108.800 0.020 0.000 2.225 16 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.254 16 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.254 16 G C 0.463 175.370 174.900 0.012 0.000 0.988 16 G CA 0.096 45.205 45.100 0.014 0.000 0.625 16 G HN 0.516 nan 8.290 nan 0.000 0.527 17 L N 0.430 121.661 121.223 0.014 0.000 3.014 17 L HA 0.544 4.883 4.340 -0.001 0.000 0.263 17 L C 1.451 178.331 176.870 0.017 0.000 1.207 17 L CA 0.281 55.128 54.840 0.012 0.000 1.017 17 L CB 0.111 42.175 42.059 0.008 0.000 1.360 17 L HN 1.119 nan 8.230 nan 0.000 0.560 18 G N 0.400 109.213 108.800 0.021 0.000 2.482 18 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.214 18 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.214 18 G C -0.556 174.365 174.900 0.035 0.000 1.271 18 G CA -0.828 44.287 45.100 0.025 0.000 0.944 18 G HN 0.069 nan 8.290 nan 0.000 0.568 19 E N 1.433 121.657 120.200 0.040 0.000 2.408 19 E HA 0.397 4.746 4.350 -0.001 0.000 0.259 19 E C -1.960 174.680 176.600 0.067 0.000 1.110 19 E CA -1.116 55.317 56.400 0.054 0.000 0.929 19 E CB 0.110 29.845 29.700 0.058 0.000 0.971 19 E HN 0.268 nan 8.360 nan 0.000 0.438 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.200 177.173 177.300 0.122 0.000 1.215 20 P CA 0.048 63.211 63.100 0.104 0.000 0.780 20 P CB 0.516 32.296 31.700 0.133 0.000 0.898 21 R N 2.054 122.617 120.500 0.106 0.000 2.357 21 R HA 0.326 4.666 4.340 -0.001 0.000 0.296 21 R C -1.304 175.100 176.300 0.173 0.000 1.052 21 R CA -0.357 55.806 56.100 0.105 0.000 0.988 21 R CB 0.160 30.486 30.300 0.042 0.000 1.025 21 R HN 0.464 nan 8.270 nan 0.000 0.469 22 Y N 5.098 125.440 120.300 0.069 0.000 2.361 22 Y HA 0.429 4.979 4.550 -0.001 0.000 0.337 22 Y C -1.235 174.746 175.900 0.135 0.000 0.965 22 Y CA -0.799 57.359 58.100 0.096 0.000 1.091 22 Y CB 1.470 40.037 38.460 0.177 0.000 1.182 22 Y HN 0.537 nan 8.280 nan 0.000 0.450 23 M N 5.129 124.376 119.600 -0.589 0.000 2.446 23 M HA 0.457 4.937 4.480 -0.001 0.000 0.294 23 M C -1.458 174.550 176.300 -0.486 0.000 1.158 23 M CA -0.622 54.448 55.300 -0.383 0.000 0.899 23 M CB 2.885 35.367 32.600 -0.196 0.000 1.687 23 M HN 0.575 nan 8.290 nan 0.000 0.455 24 E N 1.899 121.976 120.200 -0.206 0.000 2.246 24 E HA 0.618 4.967 4.350 -0.001 0.000 0.266 24 E C -1.584 175.027 176.600 0.019 0.000 0.880 24 E CA -0.719 55.651 56.400 -0.050 0.000 0.762 24 E CB 3.174 32.920 29.700 0.077 0.000 1.180 24 E HN 0.361 nan 8.360 nan 0.000 0.416 25 V N 1.825 121.834 119.914 0.159 0.000 2.531 25 V HA 0.597 4.717 4.120 -0.001 0.000 0.301 25 V C 0.250 176.507 176.094 0.271 0.000 1.034 25 V CA -0.833 61.533 62.300 0.110 0.000 0.865 25 V CB 1.870 33.759 31.823 0.110 0.000 0.995 25 V HN 0.750 nan 8.190 nan 0.000 0.424 26 G N 2.853 111.670 108.800 0.027 0.000 2.400 26 G HA2 0.700 4.660 3.960 -0.001 0.000 0.333 26 G HA3 0.700 4.660 3.960 -0.001 0.000 0.333 26 G C -1.771 173.184 174.900 0.091 0.000 1.143 26 G CA -0.367 44.716 45.100 -0.029 0.000 0.914 26 G HN 0.464 nan 8.290 nan 0.000 0.480 27 Y N -0.113 120.422 120.300 0.392 0.000 2.492 27 Y HA 0.485 5.034 4.550 -0.001 0.000 0.346 27 Y C -0.228 175.821 175.900 0.248 0.000 0.997 27 Y CA -0.852 57.514 58.100 0.444 0.000 1.025 27 Y CB 2.825 41.504 38.460 0.365 0.000 1.263 27 Y HN 0.360 nan 8.280 nan 0.000 0.454 28 V N 4.257 124.338 119.914 0.279 0.000 2.357 28 V HA 0.320 4.440 4.120 -0.001 0.000 0.284 28 V C -0.296 175.970 176.094 0.286 0.000 1.018 28 V CA -0.644 61.720 62.300 0.107 0.000 0.841 28 V CB 0.732 32.494 31.823 -0.103 0.000 0.991 28 V HN 0.977 nan 8.190 nan 0.000 0.437 29 D N 3.300 123.865 120.400 0.275 0.000 3.685 29 D HA -0.225 4.414 4.640 -0.001 0.000 0.152 29 D C 0.567 177.047 176.300 0.299 0.000 0.966 29 D CA 1.698 55.856 54.000 0.263 0.000 1.085 29 D CB -0.327 40.649 40.800 0.293 0.000 0.521 29 D HN 0.693 nan 8.370 nan 0.000 0.543 30 D N 0.583 121.169 120.400 0.311 0.000 2.368 30 D HA 0.101 4.741 4.640 -0.001 0.000 0.218 30 D C -0.129 176.583 176.300 0.687 0.000 1.112 30 D CA 0.453 54.674 54.000 0.368 0.000 0.834 30 D CB 0.224 41.072 40.800 0.080 0.000 0.953 30 D HN 0.071 nan 8.370 nan 0.000 0.505 31 T N 1.049 116.003 114.554 0.666 0.000 2.749 31 T HA 0.139 4.488 4.350 -0.001 0.000 0.287 31 T C 0.151 175.116 174.700 0.441 0.000 0.970 31 T CA -0.560 61.885 62.100 0.575 0.000 0.980 31 T CB 2.320 71.490 68.868 0.505 0.000 0.924 31 T HN -0.007 nan 8.240 nan 0.000 0.456 32 E N 2.459 122.753 120.200 0.157 0.000 2.376 32 E HA 0.150 4.500 4.350 -0.001 0.000 0.266 32 E C -0.103 176.487 176.600 -0.016 0.000 1.009 32 E CA -0.172 56.012 56.400 -0.360 0.000 0.902 32 E CB 0.314 29.769 29.700 -0.407 0.000 0.972 32 E HN 0.699 nan 8.360 nan 0.000 0.439 33 F N 3.717 123.506 119.950 -0.269 0.000 2.876 33 F HA 0.247 4.773 4.527 -0.001 0.000 0.344 33 F C -0.688 174.990 175.800 -0.204 0.000 1.029 33 F CA -0.252 57.585 58.000 -0.272 0.000 1.154 33 F CB 0.222 39.050 39.000 -0.287 0.000 1.040 33 F HN 0.138 nan 8.300 nan 0.000 0.576 34 V N -0.572 118.900 119.914 -0.736 0.000 3.178 34 V HA 0.748 4.867 4.120 -0.001 0.000 0.302 34 V C -1.050 174.809 176.094 -0.391 0.000 1.262 34 V CA -1.107 60.901 62.300 -0.487 0.000 1.030 34 V CB 1.929 33.498 31.823 -0.424 0.000 1.074 34 V HN 0.527 nan 8.190 nan 0.000 0.438 35 R N 1.805 122.063 120.500 -0.404 0.000 2.629 35 R HA 0.686 5.026 4.340 -0.001 0.000 0.266 35 R C -2.699 173.304 176.300 -0.495 0.000 1.051 35 R CA -0.539 55.322 56.100 -0.399 0.000 0.895 35 R CB 2.501 32.639 30.300 -0.270 0.000 1.246 35 R HN 0.939 nan 8.270 nan 0.000 0.459 36 F N 2.873 122.498 119.950 -0.542 0.000 2.561 36 F HA 0.439 4.965 4.527 -0.001 0.000 0.313 36 F C -1.532 174.145 175.800 -0.205 0.000 1.126 36 F CA -0.530 57.246 58.000 -0.374 0.000 0.918 36 F CB 1.935 40.752 39.000 -0.305 0.000 1.199 36 F HN 0.480 nan 8.300 nan 0.000 0.444 37 D N 2.921 122.850 120.400 -0.784 0.000 2.575 37 D HA 0.161 4.801 4.640 -0.001 0.000 0.250 37 D C 0.527 176.476 176.300 -0.584 0.000 1.279 37 D CA 0.006 53.721 54.000 -0.475 0.000 0.925 37 D CB 2.046 42.667 40.800 -0.298 0.000 1.261 37 D HN 0.535 nan 8.370 nan 0.000 0.567 38 S N 2.415 117.951 115.700 -0.274 0.000 2.469 38 S HA -0.155 4.314 4.470 -0.001 0.000 0.238 38 S C 0.936 175.486 174.600 -0.082 0.000 0.998 38 S CA 0.808 58.959 58.200 -0.082 0.000 0.957 38 S CB 0.083 63.419 63.200 0.227 0.000 0.764 38 S HN 0.344 nan 8.310 nan 0.000 0.514 39 D N 1.904 122.244 120.400 -0.100 0.000 2.340 39 D HA 0.439 5.078 4.640 -0.001 0.000 0.220 39 D C 0.785 177.025 176.300 -0.099 0.000 1.039 39 D CA 0.437 54.393 54.000 -0.073 0.000 0.866 39 D CB 0.159 40.926 40.800 -0.056 0.000 0.913 39 D HN 0.619 nan 8.370 nan 0.000 0.523 40 A N 0.519 123.247 122.820 -0.154 0.000 2.366 40 A HA 0.078 4.397 4.320 -0.001 0.000 0.249 40 A C 1.606 179.128 177.584 -0.103 0.000 1.084 40 A CA -0.309 51.641 52.037 -0.145 0.000 0.794 40 A CB 0.664 19.541 19.000 -0.205 0.000 1.034 40 A HN -0.038 nan 8.150 nan 0.000 0.491 41 E N 0.749 120.900 120.200 -0.081 0.000 2.013 41 E HA -0.206 4.144 4.350 -0.001 0.000 0.202 41 E C 0.436 177.009 176.600 -0.046 0.000 1.018 41 E CA 1.612 57.980 56.400 -0.054 0.000 0.834 41 E CB -0.068 29.604 29.700 -0.048 0.000 0.770 41 E HN 0.755 nan 8.360 nan 0.000 0.459 42 N N 0.651 119.320 118.700 -0.051 0.000 2.800 42 N HA 0.204 4.943 4.740 -0.001 0.000 0.240 42 N C -2.666 172.816 175.510 -0.048 0.000 1.096 42 N CA -1.675 51.359 53.050 -0.028 0.000 0.877 42 N CB 0.936 39.416 38.487 -0.013 0.000 1.138 42 N HN -0.138 nan 8.380 nan 0.000 0.509 43 P HA -0.025 nan 4.420 nan 0.000 0.258 43 P C -0.893 176.411 177.300 0.006 0.000 1.172 43 P CA 0.704 63.683 63.100 -0.203 0.000 0.762 43 P CB 0.397 31.985 31.700 -0.185 0.000 0.764 44 R N 2.111 122.585 120.500 -0.042 0.000 2.680 44 R HA 0.330 4.670 4.340 -0.001 0.000 0.269 44 R C -1.017 175.482 176.300 0.331 0.000 1.026 44 R CA -0.943 55.313 56.100 0.260 0.000 0.889 44 R CB 1.199 31.586 30.300 0.145 0.000 1.241 44 R HN 0.298 nan 8.270 nan 0.000 0.463 45 Y N 1.699 122.250 120.300 0.419 0.000 2.425 45 Y HA 0.061 4.611 4.550 -0.001 0.000 0.331 45 Y C 0.153 176.210 175.900 0.262 0.000 1.157 45 Y CA 1.016 59.360 58.100 0.408 0.000 1.372 45 Y CB 0.755 39.453 38.460 0.397 0.000 1.253 45 Y HN 0.363 nan 8.280 nan 0.000 0.536 46 E N 6.257 126.503 120.200 0.078 0.000 2.317 46 E HA 0.347 4.696 4.350 -0.001 0.000 0.270 46 E C -2.745 173.732 176.600 -0.205 0.000 0.885 46 E CA -2.451 53.821 56.400 -0.214 0.000 0.760 46 E CB 1.992 31.548 29.700 -0.240 0.000 1.227 46 E HN 0.315 nan 8.360 nan 0.000 0.434 47 P HA 0.178 nan 4.420 nan 0.000 0.278 47 P C -0.234 176.932 177.300 -0.223 0.000 1.238 47 P CA -0.361 62.613 63.100 -0.210 0.000 0.794 47 P CB 1.209 32.726 31.700 -0.305 0.000 0.955 48 R N 0.648 121.021 120.500 -0.212 0.000 2.509 48 R HA 0.424 4.763 4.340 -0.001 0.000 0.297 48 R C 0.279 176.464 176.300 -0.192 0.000 0.951 48 R CA -0.154 55.827 56.100 -0.200 0.000 1.103 48 R CB 0.706 30.881 30.300 -0.209 0.000 1.283 48 R HN 0.535 nan 8.270 nan 0.000 0.534 49 A N 0.835 123.482 122.820 -0.289 0.000 2.386 49 A HA 0.528 4.847 4.320 -0.001 0.000 0.311 49 A C 0.718 178.039 177.584 -0.438 0.000 1.068 49 A CA -0.620 51.186 52.037 -0.385 0.000 0.743 49 A CB 1.744 20.345 19.000 -0.666 0.000 1.258 49 A HN -0.151 nan 8.150 nan 0.000 0.429 50 R N 1.674 122.040 120.500 -0.223 0.000 2.103 50 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 50 R C 1.841 178.120 176.300 -0.034 0.000 1.142 50 R CA 2.169 58.216 56.100 -0.089 0.000 0.960 50 R CB -0.393 29.923 30.300 0.026 0.000 0.858 50 R HN 0.992 nan 8.270 nan 0.000 0.439 51 W N -0.804 120.540 121.300 0.074 0.000 2.538 51 W HA -0.029 4.631 4.660 -0.001 0.000 0.254 51 W C 0.803 177.402 176.519 0.134 0.000 1.249 51 W CA 0.060 57.458 57.345 0.088 0.000 1.253 51 W CB -0.694 28.809 29.460 0.072 0.000 1.130 51 W HN -0.091 nan 8.180 nan 0.000 0.618 52 M N 2.184 121.665 119.600 -0.198 0.000 2.686 52 M HA -0.088 4.391 4.480 -0.001 0.000 0.246 52 M C 1.949 178.388 176.300 0.232 0.000 1.096 52 M CA 1.046 56.350 55.300 0.007 0.000 1.076 52 M CB -1.108 31.453 32.600 -0.065 0.000 1.504 52 M HN 0.314 nan 8.290 nan 0.000 0.524 53 E N -0.354 119.938 120.200 0.154 0.000 2.409 53 E HA -0.191 4.158 4.350 -0.001 0.000 0.198 53 E C 1.239 177.962 176.600 0.205 0.000 1.024 53 E CA 0.705 57.204 56.400 0.164 0.000 0.861 53 E CB -0.293 29.462 29.700 0.092 0.000 0.788 53 E HN 0.570 nan 8.360 nan 0.000 0.521 54 Q N 0.466 120.394 119.800 0.214 0.000 2.488 54 Q HA 0.010 4.350 4.340 -0.001 0.000 0.211 54 Q C -0.023 176.076 176.000 0.165 0.000 0.967 54 Q CA 0.445 56.362 55.803 0.189 0.000 0.926 54 Q CB 0.287 29.152 28.738 0.212 0.000 0.992 54 Q HN 0.244 nan 8.270 nan 0.000 0.506 55 E N 0.565 120.861 120.200 0.160 0.000 2.249 55 E HA 0.259 4.609 4.350 -0.001 0.000 0.280 55 E C 0.059 176.785 176.600 0.210 0.000 1.016 55 E CA -0.134 56.282 56.400 0.027 0.000 0.830 55 E CB 1.311 30.688 29.700 -0.540 0.000 1.081 55 E HN 0.183 nan 8.360 nan 0.000 0.395 56 G N 2.697 111.604 108.800 0.177 0.000 2.621 56 G HA2 0.166 4.125 3.960 -0.001 0.000 0.271 56 G HA3 0.166 4.125 3.960 -0.001 0.000 0.271 56 G C -1.581 173.509 174.900 0.318 0.000 1.236 56 G CA -0.966 44.273 45.100 0.232 0.000 0.958 56 G HN 0.280 nan 8.290 nan 0.000 0.512 57 P HA -0.096 nan 4.420 nan 0.000 0.216 57 P C 1.505 178.960 177.300 0.258 0.000 1.150 57 P CA 1.356 64.654 63.100 0.329 0.000 0.843 57 P CB 0.205 32.028 31.700 0.206 0.000 0.787 58 E N -1.847 118.459 120.200 0.176 0.000 2.118 58 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 58 E C 1.969 178.608 176.600 0.064 0.000 0.992 58 E CA 0.962 57.430 56.400 0.114 0.000 0.804 58 E CB -0.648 29.114 29.700 0.103 0.000 0.741 58 E HN 0.344 nan 8.360 nan 0.000 0.458 59 Y N 0.016 120.258 120.300 -0.096 0.000 2.114 59 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 59 Y C 1.711 177.370 175.900 -0.402 0.000 1.143 59 Y CA 1.807 59.718 58.100 -0.315 0.000 1.135 59 Y CB -0.402 37.755 38.460 -0.505 0.000 0.980 59 Y HN 0.057 nan 8.280 nan 0.000 0.499 60 W N 0.376 121.801 121.300 0.207 0.000 2.363 60 W HA -0.122 4.537 4.660 -0.001 0.000 0.296 60 W C 2.430 178.951 176.519 0.003 0.000 1.212 60 W CA 1.185 58.599 57.345 0.114 0.000 1.260 60 W CB -0.442 29.129 29.460 0.185 0.000 1.131 60 W HN 0.116 nan 8.180 nan 0.000 0.530 61 E N 1.088 121.389 120.200 0.169 0.000 2.047 61 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 61 E C 2.134 178.713 176.600 -0.034 0.000 0.987 61 E CA 1.536 57.989 56.400 0.088 0.000 0.799 61 E CB -0.298 29.451 29.700 0.082 0.000 0.752 61 E HN 0.174 nan 8.360 nan 0.000 0.449 62 R N 0.155 120.577 120.500 -0.129 0.000 2.073 62 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 62 R C 1.955 178.044 176.300 -0.352 0.000 1.134 62 R CA 1.665 57.634 56.100 -0.218 0.000 0.952 62 R CB -0.109 30.046 30.300 -0.240 0.000 0.850 62 R HN 0.092 nan 8.270 nan 0.000 0.433 63 E N -0.169 119.700 120.200 -0.552 0.000 2.106 63 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 63 E C 1.970 178.270 176.600 -0.499 0.000 0.984 63 E CA 1.596 57.513 56.400 -0.805 0.000 0.806 63 E CB -0.302 28.607 29.700 -1.318 0.000 0.750 63 E HN 0.393 nan 8.360 nan 0.000 0.458 64 T N 1.865 116.341 114.554 -0.130 0.000 2.737 64 T HA -0.128 4.222 4.350 -0.001 0.000 0.265 64 T C 1.792 176.458 174.700 -0.056 0.000 1.038 64 T CA 1.032 63.185 62.100 0.089 0.000 1.144 64 T CB -0.038 68.964 68.868 0.224 0.000 0.866 64 T HN 0.058 nan 8.240 nan 0.000 0.434 65 Q N 0.946 120.698 119.800 -0.081 0.000 2.124 65 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 65 Q C 2.254 178.161 176.000 -0.155 0.000 0.977 65 Q CA 1.340 57.088 55.803 -0.091 0.000 0.850 65 Q CB -0.354 28.340 28.738 -0.074 0.000 0.901 65 Q HN 0.513 nan 8.270 nan 0.000 0.429 66 K N 0.423 120.691 120.400 -0.219 0.000 2.057 66 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 66 K C 1.999 178.449 176.600 -0.251 0.000 1.050 66 K CA 1.175 57.317 56.287 -0.242 0.000 0.935 66 K CB -0.109 32.203 32.500 -0.313 0.000 0.715 66 K HN 0.117 nan 8.250 nan 0.000 0.439 67 A N 1.373 124.004 122.820 -0.315 0.000 1.902 67 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 67 A C 1.883 179.199 177.584 -0.447 0.000 1.181 67 A CA 1.693 53.490 52.037 -0.400 0.000 0.623 67 A CB -0.378 18.144 19.000 -0.797 0.000 0.818 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 K N -0.835 119.354 120.400 -0.352 0.000 2.148 68 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 68 K C 2.080 178.577 176.600 -0.171 0.000 1.050 68 K CA 0.937 57.114 56.287 -0.183 0.000 0.942 68 K CB -0.335 32.137 32.500 -0.046 0.000 0.724 68 K HN 0.479 nan 8.250 nan 0.000 0.446 69 G N 1.534 110.231 108.800 -0.172 0.000 2.402 69 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 69 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 69 G C 1.320 176.106 174.900 -0.190 0.000 1.162 69 G CA 0.500 45.508 45.100 -0.154 0.000 0.777 69 G HN 0.190 nan 8.290 nan 0.000 0.539 70 N N 0.597 119.172 118.700 -0.209 0.000 2.188 70 N HA -0.084 4.655 4.740 -0.001 0.000 0.184 70 N C 2.020 177.323 175.510 -0.345 0.000 1.018 70 N CA 1.183 54.121 53.050 -0.187 0.000 0.858 70 N CB -0.358 38.138 38.487 0.016 0.000 0.989 70 N HN 0.612 nan 8.380 nan 0.000 0.426 71 E N 0.792 120.600 120.200 -0.654 0.000 2.058 71 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 71 E C 1.468 177.896 176.600 -0.286 0.000 0.997 71 E CA 1.047 56.949 56.400 -0.831 0.000 0.801 71 E CB 0.168 29.591 29.700 -0.461 0.000 0.746 71 E HN 0.231 nan 8.360 nan 0.000 0.450 72 Q N 0.236 119.921 119.800 -0.191 0.000 2.124 72 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 72 Q C 2.300 178.232 176.000 -0.113 0.000 0.977 72 Q CA 1.388 57.126 55.803 -0.108 0.000 0.850 72 Q CB -0.562 28.122 28.738 -0.090 0.000 0.901 72 Q HN 0.206 nan 8.270 nan 0.000 0.429 73 S N -0.121 115.471 115.700 -0.180 0.000 2.368 73 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 73 S C 1.709 176.161 174.600 -0.246 0.000 1.030 73 S CA 0.803 58.860 58.200 -0.239 0.000 0.999 73 S CB -0.166 62.821 63.200 -0.356 0.000 0.844 73 S HN 0.272 nan 8.310 nan 0.000 0.459 74 F N 1.789 121.692 119.950 -0.078 0.000 2.293 74 F HA 0.163 4.690 4.527 -0.001 0.000 0.300 74 F C 2.504 178.308 175.800 0.007 0.000 1.086 74 F CA 0.771 58.774 58.000 0.004 0.000 1.375 74 F CB -0.312 38.716 39.000 0.047 0.000 1.045 74 F HN 0.121 nan 8.300 nan 0.000 0.516 75 R N -0.294 120.277 120.500 0.118 0.000 2.081 75 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 75 R C 2.163 178.486 176.300 0.039 0.000 1.131 75 R CA 1.496 57.644 56.100 0.080 0.000 0.960 75 R CB -0.812 29.510 30.300 0.036 0.000 0.856 75 R HN 0.174 nan 8.270 nan 0.000 0.436 76 V N 1.522 121.432 119.914 -0.006 0.000 2.358 76 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 76 V C 1.585 177.644 176.094 -0.057 0.000 1.047 76 V CA 1.873 64.148 62.300 -0.041 0.000 1.035 76 V CB -0.433 31.351 31.823 -0.065 0.000 0.658 76 V HN 0.243 nan 8.190 nan 0.000 0.452 77 D N 0.262 120.640 120.400 -0.036 0.000 2.123 77 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 77 D C 2.139 178.403 176.300 -0.060 0.000 0.992 77 D CA 1.233 55.203 54.000 -0.050 0.000 0.833 77 D CB -0.308 40.527 40.800 0.058 0.000 0.954 77 D HN 0.338 nan 8.370 nan 0.000 0.455 78 L N 0.217 121.469 121.223 0.049 0.000 2.079 78 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 78 L C 2.516 179.380 176.870 -0.011 0.000 1.081 78 L CA 0.922 55.805 54.840 0.073 0.000 0.752 78 L CB -0.233 41.916 42.059 0.151 0.000 0.896 78 L HN -0.036 nan 8.230 nan 0.000 0.433 79 R N -0.043 120.435 120.500 -0.037 0.000 2.062 79 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 79 R C 2.196 178.397 176.300 -0.164 0.000 1.128 79 R CA 2.110 58.169 56.100 -0.067 0.000 0.960 79 R CB -0.945 29.324 30.300 -0.051 0.000 0.855 79 R HN 0.172 nan 8.270 nan 0.000 0.432 80 T N 1.329 115.734 114.554 -0.248 0.000 2.684 80 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 80 T C 1.709 175.991 174.700 -0.697 0.000 1.036 80 T CA 1.596 63.410 62.100 -0.476 0.000 1.148 80 T CB -0.231 68.327 68.868 -0.516 0.000 0.863 80 T HN 0.147 nan 8.240 nan 0.000 0.436 81 L N 0.407 121.305 121.223 -0.541 0.000 2.191 81 L HA -0.003 4.336 4.340 -0.001 0.000 0.212 81 L C 2.397 179.166 176.870 -0.169 0.000 1.103 81 L CA 0.769 55.335 54.840 -0.456 0.000 0.769 81 L CB -0.525 41.098 42.059 -0.727 0.000 0.908 81 L HN 0.284 nan 8.230 nan 0.000 0.438 82 L N -0.666 120.468 121.223 -0.149 0.000 2.083 82 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 82 L C 2.576 179.435 176.870 -0.019 0.000 1.083 82 L CA 1.342 56.153 54.840 -0.049 0.000 0.752 82 L CB -0.916 41.119 42.059 -0.040 0.000 0.899 82 L HN 0.317 nan 8.230 nan 0.000 0.433 83 G N -1.228 107.508 108.800 -0.106 0.000 2.394 83 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.214 83 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.214 83 G C 1.289 176.202 174.900 0.021 0.000 1.176 83 G CA 0.241 45.302 45.100 -0.065 0.000 0.786 83 G HN 0.165 nan 8.290 nan 0.000 0.533 84 Y N 0.166 120.382 120.300 -0.140 0.000 2.151 84 Y HA -0.091 4.458 4.550 -0.001 0.000 0.284 84 Y C 2.323 178.040 175.900 -0.305 0.000 1.166 84 Y CA 0.365 58.301 58.100 -0.274 0.000 1.163 84 Y CB -0.942 37.253 38.460 -0.442 0.000 0.974 84 Y HN 0.307 nan 8.280 nan 0.000 0.511 85 Y N -0.370 120.007 120.300 0.129 0.000 2.466 85 Y HA 0.094 4.644 4.550 -0.001 0.000 0.272 85 Y C 0.974 176.915 175.900 0.069 0.000 1.169 85 Y CA 0.007 58.168 58.100 0.102 0.000 1.285 85 Y CB -0.530 38.012 38.460 0.136 0.000 1.078 85 Y HN 0.135 nan 8.280 nan 0.000 0.523 86 N N 1.456 120.248 118.700 0.153 0.000 2.714 86 N HA -0.234 4.505 4.740 -0.001 0.000 0.253 86 N C -0.954 174.623 175.510 0.111 0.000 1.024 86 N CA 0.548 53.660 53.050 0.103 0.000 0.726 86 N CB -0.876 37.661 38.487 0.085 0.000 0.908 86 N HN 0.499 nan 8.380 nan 0.000 0.542 87 Q N -0.441 119.425 119.800 0.109 0.000 2.241 87 Q HA 0.513 4.853 4.340 -0.001 0.000 0.262 87 Q C 0.072 176.127 176.000 0.092 0.000 1.014 87 Q CA -0.794 55.072 55.803 0.106 0.000 0.885 87 Q CB 1.466 30.253 28.738 0.081 0.000 1.311 87 Q HN 0.330 nan 8.270 nan 0.000 0.461 88 S N -0.120 115.650 115.700 0.115 0.000 2.593 88 S HA 0.068 4.538 4.470 -0.001 0.000 0.269 88 S C 0.526 175.196 174.600 0.116 0.000 1.334 88 S CA -0.166 58.093 58.200 0.099 0.000 1.015 88 S CB 0.515 63.768 63.200 0.089 0.000 0.912 88 S HN 0.542 nan 8.310 nan 0.000 0.541 89 K N 1.983 122.434 120.400 0.084 0.000 2.444 89 K HA 0.095 4.414 4.320 -0.001 0.000 0.193 89 K C 1.582 178.232 176.600 0.084 0.000 1.024 89 K CA 0.531 56.867 56.287 0.083 0.000 1.077 89 K CB -0.079 32.453 32.500 0.053 0.000 0.833 89 K HN 0.733 nan 8.250 nan 0.000 0.517 90 G N 0.835 109.680 108.800 0.075 0.000 3.042 90 G HA2 0.045 4.005 3.960 -0.001 0.000 0.212 90 G HA3 0.045 4.005 3.960 -0.001 0.000 0.212 90 G C 0.459 175.381 174.900 0.037 0.000 1.166 90 G CA -0.127 45.003 45.100 0.050 0.000 0.767 90 G HN 0.237 nan 8.290 nan 0.000 0.546 91 G N -0.298 108.538 108.800 0.059 0.000 2.434 91 G HA2 0.434 4.394 3.960 -0.001 0.000 0.330 91 G HA3 0.434 4.394 3.960 -0.001 0.000 0.330 91 G C -0.470 174.347 174.900 -0.138 0.000 1.155 91 G CA -0.221 44.847 45.100 -0.054 0.000 0.917 91 G HN 0.143 nan 8.290 nan 0.000 0.493 92 S N 0.038 115.581 115.700 -0.261 0.000 2.537 92 S HA 0.489 4.958 4.470 -0.001 0.000 0.275 92 S C -0.448 173.852 174.600 -0.501 0.000 1.272 92 S CA -0.639 57.427 58.200 -0.223 0.000 1.050 92 S CB 0.137 63.254 63.200 -0.138 0.000 0.961 92 S HN 0.557 nan 8.310 nan 0.000 0.496 93 H N 1.839 120.899 119.070 -0.017 0.000 2.865 93 H HA 0.464 5.020 4.556 -0.001 0.000 0.372 93 H C -0.731 174.577 175.328 -0.033 0.000 1.173 93 H CA -0.580 55.420 56.048 -0.081 0.000 1.147 93 H CB 1.992 31.749 29.762 -0.008 0.000 1.805 93 H HN 0.530 nan 8.280 nan 0.000 0.553 94 T N 2.523 117.084 114.554 0.012 0.000 2.861 94 T HA 0.507 4.857 4.350 -0.001 0.000 0.287 94 T C 0.289 175.072 174.700 0.139 0.000 1.003 94 T CA -0.589 61.542 62.100 0.051 0.000 0.977 94 T CB 1.240 70.100 68.868 -0.013 0.000 0.996 94 T HN 0.293 nan 8.240 nan 0.000 0.448 95 I N 2.641 123.313 120.570 0.171 0.000 2.433 95 I HA 0.421 4.591 4.170 -0.001 0.000 0.292 95 I C -0.273 175.878 176.117 0.056 0.000 1.001 95 I CA -0.757 60.672 61.300 0.215 0.000 1.119 95 I CB 2.049 40.230 38.000 0.301 0.000 1.289 95 I HN 0.436 nan 8.210 nan 0.000 0.438 96 Q N 4.657 124.503 119.800 0.077 0.000 2.375 96 Q HA 0.737 5.076 4.340 -0.001 0.000 0.271 96 Q C -1.533 174.447 176.000 -0.034 0.000 1.074 96 Q CA -0.754 55.053 55.803 0.008 0.000 0.808 96 Q CB 3.563 32.343 28.738 0.070 0.000 1.327 96 Q HN 0.377 nan 8.270 nan 0.000 0.441 97 V N 2.408 122.259 119.914 -0.106 0.000 2.760 97 V HA 0.520 4.640 4.120 -0.001 0.000 0.309 97 V C -1.299 174.768 176.094 -0.045 0.000 1.077 97 V CA -0.810 61.392 62.300 -0.164 0.000 0.910 97 V CB 2.008 33.621 31.823 -0.350 0.000 1.008 97 V HN 0.666 nan 8.190 nan 0.000 0.424 98 I N 3.425 123.992 120.570 -0.006 0.000 2.418 98 I HA 0.770 4.939 4.170 -0.001 0.000 0.287 98 I C -0.254 175.938 176.117 0.125 0.000 1.008 98 I CA 0.380 61.640 61.300 -0.066 0.000 1.104 98 I CB 1.838 39.742 38.000 -0.160 0.000 1.264 98 I HN 0.617 nan 8.210 nan 0.000 0.438 99 S N 4.681 120.475 115.700 0.156 0.000 2.526 99 S HA 1.005 5.475 4.470 -0.001 0.000 0.293 99 S C -0.298 174.437 174.600 0.225 0.000 1.092 99 S CA -0.441 57.908 58.200 0.248 0.000 0.980 99 S CB 1.750 65.092 63.200 0.238 0.000 1.048 99 S HN 1.084 nan 8.310 nan 0.000 0.483 100 G N 0.145 108.918 108.800 -0.045 0.000 2.451 100 G HA2 0.565 4.524 3.960 -0.001 0.000 0.292 100 G HA3 0.565 4.524 3.960 -0.001 0.000 0.292 100 G C -1.238 173.265 174.900 -0.661 0.000 1.427 100 G CA -0.199 44.756 45.100 -0.241 0.000 0.792 100 G HN 1.314 nan 8.290 nan 0.000 0.498 101 c N -1.099 117.297 118.600 -0.340 0.000 2.994 101 c HA 0.947 5.517 4.570 -0.001 0.000 0.305 101 c C -0.796 173.248 174.090 -0.075 0.000 1.251 101 c CA -1.104 55.070 56.329 -0.260 0.000 1.478 101 c CB 1.345 43.772 42.510 -0.139 0.000 1.922 101 c HN 0.947 nan 8.230 nan 0.000 0.472 102 E N 0.980 121.170 120.200 -0.016 0.000 2.272 102 E HA 0.670 5.019 4.350 -0.001 0.000 0.269 102 E C -0.793 175.830 176.600 0.038 0.000 0.877 102 E CA -0.728 55.707 56.400 0.059 0.000 0.755 102 E CB 2.496 32.263 29.700 0.112 0.000 1.192 102 E HN 0.910 nan 8.360 nan 0.000 0.422 103 V N -1.138 118.808 119.914 0.053 0.000 2.960 103 V HA 0.873 4.992 4.120 -0.001 0.000 0.315 103 V C 0.377 176.492 176.094 0.036 0.000 1.087 103 V CA -0.682 61.641 62.300 0.039 0.000 0.982 103 V CB 1.549 33.398 31.823 0.043 0.000 1.039 103 V HN 0.729 nan 8.190 nan 0.000 0.437 104 G N 0.940 109.752 108.800 0.020 0.000 2.563 104 G HA2 0.405 4.365 3.960 -0.001 0.000 0.283 104 G HA3 0.405 4.365 3.960 -0.001 0.000 0.283 104 G C 0.774 175.693 174.900 0.031 0.000 1.309 104 G CA 0.116 45.219 45.100 0.006 0.000 1.022 104 G HN 0.981 nan 8.290 nan 0.000 0.501 105 S N 0.236 115.946 115.700 0.017 0.000 2.419 105 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 105 S C 1.735 176.359 174.600 0.039 0.000 1.019 105 S CA 1.616 59.842 58.200 0.045 0.000 0.982 105 S CB -0.167 63.045 63.200 0.020 0.000 0.789 105 S HN 0.780 nan 8.310 nan 0.000 0.490 106 D N 0.063 120.474 120.400 0.019 0.000 2.328 106 D HA 0.207 4.846 4.640 -0.001 0.000 0.226 106 D C 1.218 177.520 176.300 0.002 0.000 1.066 106 D CA 0.660 54.664 54.000 0.006 0.000 0.861 106 D CB -0.647 40.152 40.800 -0.002 0.000 0.912 106 D HN 0.351 nan 8.370 nan 0.000 0.521 107 G N 0.480 109.289 108.800 0.015 0.000 2.162 107 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 107 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 107 G C 0.201 175.096 174.900 -0.008 0.000 0.976 107 G CA -0.052 45.049 45.100 0.003 0.000 0.655 107 G HN 0.446 nan 8.290 nan 0.000 0.533 108 R N -0.464 120.033 120.500 -0.006 0.000 2.404 108 R HA 0.541 4.881 4.340 -0.001 0.000 0.291 108 R C 0.382 176.677 176.300 -0.008 0.000 1.025 108 R CA -0.974 55.118 56.100 -0.013 0.000 0.991 108 R CB 1.354 31.646 30.300 -0.013 0.000 1.053 108 R HN 0.238 nan 8.270 nan 0.000 0.479 109 L N 3.003 124.216 121.223 -0.016 0.000 2.540 109 L HA -0.067 4.272 4.340 -0.001 0.000 0.276 109 L C 0.527 177.395 176.870 -0.004 0.000 1.212 109 L CA 0.893 55.724 54.840 -0.014 0.000 0.893 109 L CB 0.293 42.336 42.059 -0.027 0.000 1.138 109 L HN 0.680 nan 8.230 nan 0.000 0.491 110 L N 4.420 125.647 121.223 0.007 0.000 2.349 110 L HA 0.302 4.642 4.340 -0.001 0.000 0.200 110 L C 0.529 177.417 176.870 0.029 0.000 1.064 110 L CA 0.113 54.963 54.840 0.016 0.000 0.821 110 L CB -0.029 42.044 42.059 0.023 0.000 1.027 110 L HN 0.817 nan 8.230 nan 0.000 0.476 111 R N -1.044 119.479 120.500 0.038 0.000 2.709 111 R HA 0.594 4.934 4.340 -0.001 0.000 0.270 111 R C -1.157 175.151 176.300 0.013 0.000 1.038 111 R CA -0.618 55.519 56.100 0.061 0.000 0.872 111 R CB 0.931 31.310 30.300 0.131 0.000 1.259 111 R HN -0.094 nan 8.270 nan 0.000 0.473 112 G N 0.796 109.597 108.800 0.001 0.000 2.605 112 G HA2 0.772 4.732 3.960 -0.001 0.000 0.296 112 G HA3 0.772 4.732 3.960 -0.001 0.000 0.296 112 G C -1.773 173.110 174.900 -0.029 0.000 1.304 112 G CA -0.858 44.146 45.100 -0.159 0.000 0.941 112 G HN 0.703 nan 8.290 nan 0.000 0.475 113 Y N -2.191 118.168 120.300 0.098 0.000 2.641 113 Y HA 0.777 5.327 4.550 -0.001 0.000 0.333 113 Y C -0.942 175.051 175.900 0.156 0.000 1.174 113 Y CA -1.500 56.663 58.100 0.105 0.000 1.057 113 Y CB 1.644 40.155 38.460 0.085 0.000 1.322 113 Y HN 0.682 nan 8.280 nan 0.000 0.457 114 Q N 1.686 121.735 119.800 0.416 0.000 2.331 114 Q HA 0.461 4.800 4.340 -0.001 0.000 0.249 114 Q C -2.180 174.103 176.000 0.472 0.000 0.913 114 Q CA -0.460 55.590 55.803 0.412 0.000 0.874 114 Q CB 1.977 30.958 28.738 0.406 0.000 1.384 114 Q HN 0.872 nan 8.270 nan 0.000 0.427 115 Q N 2.329 122.373 119.800 0.407 0.000 2.375 115 Q HA 0.486 4.825 4.340 -0.001 0.000 0.271 115 Q C -1.609 174.652 176.000 0.435 0.000 1.074 115 Q CA -0.706 55.354 55.803 0.429 0.000 0.808 115 Q CB 2.327 31.227 28.738 0.271 0.000 1.327 115 Q HN 0.512 nan 8.270 nan 0.000 0.441 116 Y N 0.211 120.725 120.300 0.357 0.000 2.446 116 Y HA 0.772 5.321 4.550 -0.001 0.000 0.338 116 Y C -0.248 175.860 175.900 0.348 0.000 1.055 116 Y CA -0.683 57.641 58.100 0.373 0.000 1.101 116 Y CB 2.192 40.939 38.460 0.478 0.000 1.221 116 Y HN 0.695 nan 8.280 nan 0.000 0.460 117 A N 2.089 125.176 122.820 0.445 0.000 2.515 117 A HA 0.678 4.997 4.320 -0.001 0.000 0.298 117 A C -2.483 175.319 177.584 0.363 0.000 1.059 117 A CA -0.652 51.606 52.037 0.368 0.000 0.698 117 A CB 1.241 20.382 19.000 0.234 0.000 1.289 117 A HN 0.602 nan 8.150 nan 0.000 0.404 118 Y N 1.270 121.673 120.300 0.171 0.000 2.361 118 Y HA 0.451 5.001 4.550 -0.001 0.000 0.337 118 Y C -0.260 175.666 175.900 0.043 0.000 0.965 118 Y CA -0.986 57.154 58.100 0.066 0.000 1.091 118 Y CB 1.237 39.696 38.460 -0.002 0.000 1.182 118 Y HN 0.882 nan 8.280 nan 0.000 0.450 119 D N 4.478 124.667 120.400 -0.351 0.000 2.708 119 D HA -0.183 4.456 4.640 -0.001 0.000 0.236 119 D C 1.137 177.368 176.300 -0.115 0.000 1.146 119 D CA 1.971 55.783 54.000 -0.314 0.000 0.662 119 D CB -1.152 39.355 40.800 -0.489 0.000 1.059 119 D HN 1.286 nan 8.370 nan 0.000 0.428 120 G N -1.790 106.996 108.800 -0.024 0.000 2.143 120 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.248 120 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.248 120 G C 0.397 175.328 174.900 0.052 0.000 0.991 120 G CA 0.402 45.513 45.100 0.019 0.000 0.689 120 G HN 0.631 nan 8.290 nan 0.000 0.522 121 C N 0.426 119.779 119.300 0.088 0.000 2.634 121 C HA 0.582 5.042 4.460 -0.001 0.000 0.313 121 C C 0.091 175.202 174.990 0.201 0.000 1.198 121 C CA -1.317 57.773 59.018 0.121 0.000 1.605 121 C CB 1.596 29.397 27.740 0.102 0.000 2.196 121 C HN 0.459 nan 8.230 nan 0.000 0.486 122 D N 0.783 121.292 120.400 0.182 0.000 2.583 122 D HA 0.019 4.659 4.640 -0.001 0.000 0.232 122 D C -0.047 176.430 176.300 0.294 0.000 1.128 122 D CA 0.677 54.809 54.000 0.220 0.000 0.859 122 D CB 0.485 41.376 40.800 0.153 0.000 1.169 122 D HN 0.696 nan 8.370 nan 0.000 0.481 123 Y N 2.643 123.072 120.300 0.214 0.000 2.687 123 Y HA 0.405 4.955 4.550 -0.001 0.000 0.246 123 Y C 0.164 176.133 175.900 0.115 0.000 1.061 123 Y CA 0.049 58.267 58.100 0.197 0.000 1.400 123 Y CB 0.555 39.174 38.460 0.264 0.000 1.325 123 Y HN 0.426 nan 8.280 nan 0.000 0.498 124 I N 0.568 121.263 120.570 0.208 0.000 2.913 124 I HA 0.669 4.839 4.170 -0.001 0.000 0.302 124 I C -1.823 174.521 176.117 0.378 0.000 1.246 124 I CA -1.003 60.350 61.300 0.090 0.000 1.010 124 I CB 2.122 40.004 38.000 -0.198 0.000 1.259 124 I HN 0.230 nan 8.210 nan 0.000 0.434 125 A N 5.619 128.686 122.820 0.413 0.000 2.549 125 A HA 0.662 4.981 4.320 -0.001 0.000 0.297 125 A C -1.879 176.013 177.584 0.513 0.000 1.061 125 A CA -0.526 51.803 52.037 0.486 0.000 0.690 125 A CB 1.656 20.844 19.000 0.312 0.000 1.287 125 A HN 0.640 nan 8.150 nan 0.000 0.402 126 L N 1.788 123.255 121.223 0.406 0.000 2.380 126 L HA 0.329 4.668 4.340 -0.001 0.000 0.273 126 L C 0.143 177.027 176.870 0.023 0.000 1.138 126 L CA -0.073 54.760 54.840 -0.011 0.000 0.832 126 L CB 0.263 42.213 42.059 -0.181 0.000 1.124 126 L HN 0.717 nan 8.230 nan 0.000 0.454 127 N N 2.925 121.589 118.700 -0.061 0.000 2.381 127 N HA 0.050 4.789 4.740 -0.001 0.000 0.254 127 N C 0.747 176.251 175.510 -0.011 0.000 1.264 127 N CA -0.195 52.850 53.050 -0.007 0.000 0.942 127 N CB 0.557 39.033 38.487 -0.018 0.000 1.190 127 N HN 0.633 nan 8.380 nan 0.000 0.495 128 E N 0.098 120.309 120.200 0.018 0.000 2.209 128 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 128 E C 0.580 177.180 176.600 -0.000 0.000 0.993 128 E CA 1.308 57.724 56.400 0.027 0.000 0.819 128 E CB -0.088 29.630 29.700 0.030 0.000 0.745 128 E HN 0.590 nan 8.360 nan 0.000 0.477 129 D N 0.780 121.167 120.400 -0.022 0.000 2.310 129 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 129 D C 1.004 177.269 176.300 -0.059 0.000 0.965 129 D CA 0.398 54.377 54.000 -0.034 0.000 0.879 129 D CB -0.331 40.448 40.800 -0.035 0.000 0.921 129 D HN 0.212 nan 8.370 nan 0.000 0.510 130 L N -1.752 119.417 121.223 -0.091 0.000 4.232 130 L HA -0.305 4.035 4.340 -0.001 0.000 0.415 130 L C 0.993 177.757 176.870 -0.178 0.000 1.168 130 L CA 0.961 55.720 54.840 -0.134 0.000 0.966 130 L CB -1.671 40.344 42.059 -0.074 0.000 2.052 130 L HN 0.213 nan 8.230 nan 0.000 0.887 131 K N -0.956 119.334 120.400 -0.184 0.000 2.462 131 K HA 0.182 4.501 4.320 -0.001 0.000 0.201 131 K C 0.888 177.361 176.600 -0.213 0.000 1.268 131 K CA 1.024 57.217 56.287 -0.158 0.000 0.933 131 K CB 0.991 33.447 32.500 -0.073 0.000 1.162 131 K HN 0.477 nan 8.250 nan 0.000 0.527 132 T N -1.715 112.695 114.554 -0.241 0.000 2.916 132 T HA 0.550 4.900 4.350 -0.001 0.000 0.292 132 T C -1.202 173.328 174.700 -0.283 0.000 1.064 132 T CA -0.899 61.089 62.100 -0.186 0.000 1.011 132 T CB 1.234 70.093 68.868 -0.015 0.000 1.152 132 T HN 0.084 nan 8.240 nan 0.000 0.510 133 W N 0.102 121.452 121.300 0.082 0.000 2.647 133 W HA 0.620 5.280 4.660 -0.001 0.000 0.353 133 W C -0.305 176.230 176.519 0.027 0.000 1.080 133 W CA -0.730 56.664 57.345 0.083 0.000 1.208 133 W CB 1.676 31.197 29.460 0.102 0.000 1.396 133 W HN 0.620 nan 8.180 nan 0.000 0.573 134 T N 2.028 116.747 114.554 0.274 0.000 2.786 134 T HA 0.665 5.015 4.350 -0.001 0.000 0.283 134 T C -0.501 174.240 174.700 0.067 0.000 0.992 134 T CA -0.517 61.660 62.100 0.128 0.000 0.954 134 T CB 1.022 69.951 68.868 0.102 0.000 0.934 134 T HN 0.508 nan 8.240 nan 0.000 0.440 135 A N 1.891 124.687 122.820 -0.041 0.000 2.304 135 A HA 0.775 5.094 4.320 -0.001 0.000 0.323 135 A C 1.224 178.730 177.584 -0.130 0.000 1.195 135 A CA -0.603 51.330 52.037 -0.174 0.000 0.826 135 A CB 0.694 19.512 19.000 -0.303 0.000 1.184 135 A HN 0.961 nan 8.150 nan 0.000 0.496 136 A N 1.936 124.677 122.820 -0.132 0.000 2.016 136 A HA 0.337 4.656 4.320 -0.001 0.000 0.217 136 A C 0.636 178.191 177.584 -0.049 0.000 1.162 136 A CA 1.683 53.693 52.037 -0.045 0.000 0.662 136 A CB -0.335 18.682 19.000 0.028 0.000 0.812 136 A HN 0.951 nan 8.150 nan 0.000 0.450 137 D N -4.276 116.052 120.400 -0.119 0.000 2.759 137 D HA 0.334 4.974 4.640 -0.001 0.000 0.321 137 D C 0.450 176.633 176.300 -0.196 0.000 1.267 137 D CA -0.673 53.276 54.000 -0.086 0.000 0.933 137 D CB -0.082 40.745 40.800 0.045 0.000 1.431 137 D HN -0.106 nan 8.370 nan 0.000 0.504 138 M N -0.113 119.384 119.600 -0.171 0.000 2.374 138 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 138 M C 1.809 177.875 176.300 -0.392 0.000 1.067 138 M CA 1.521 56.674 55.300 -0.244 0.000 1.103 138 M CB -0.287 32.209 32.600 -0.172 0.000 1.402 138 M HN 0.610 nan 8.290 nan 0.000 0.444 139 A N 0.437 122.991 122.820 -0.443 0.000 1.872 139 A HA 0.006 4.325 4.320 -0.001 0.000 0.214 139 A C 2.340 179.513 177.584 -0.683 0.000 1.187 139 A CA 1.690 53.337 52.037 -0.649 0.000 0.614 139 A CB -0.862 17.650 19.000 -0.813 0.000 0.826 139 A HN 0.460 nan 8.150 nan 0.000 0.442 140 A N -0.699 121.672 122.820 -0.750 0.000 2.019 140 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 140 A C 2.052 179.169 177.584 -0.779 0.000 1.164 140 A CA 1.647 52.999 52.037 -1.140 0.000 0.644 140 A CB -0.518 17.733 19.000 -1.248 0.000 0.805 140 A HN 0.624 nan 8.150 nan 0.000 0.449 141 L N -0.131 120.718 121.223 -0.623 0.000 2.141 141 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 141 L C 2.103 178.520 176.870 -0.755 0.000 1.094 141 L CA 1.460 55.921 54.840 -0.632 0.000 0.763 141 L CB -0.414 41.358 42.059 -0.479 0.000 0.908 141 L HN 0.441 nan 8.230 nan 0.000 0.437 142 I N -1.210 118.961 120.570 -0.666 0.000 2.179 142 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 142 I C 2.177 177.964 176.117 -0.549 0.000 1.088 142 I CA 1.639 62.591 61.300 -0.580 0.000 1.357 142 I CB -0.705 36.786 38.000 -0.848 0.000 1.051 142 I HN 0.227 nan 8.210 nan 0.000 0.409 143 T N 0.552 114.699 114.554 -0.679 0.000 2.746 143 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 143 T C 1.921 176.022 174.700 -0.997 0.000 1.039 143 T CA 1.531 63.123 62.100 -0.848 0.000 1.142 143 T CB -0.211 68.091 68.868 -0.943 0.000 0.866 143 T HN 0.298 nan 8.240 nan 0.000 0.444 144 K N 0.106 120.013 120.400 -0.822 0.000 2.044 144 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 144 K C 2.218 178.649 176.600 -0.282 0.000 1.049 144 K CA 1.598 57.529 56.287 -0.593 0.000 0.927 144 K CB -0.157 32.074 32.500 -0.447 0.000 0.713 144 K HN 0.385 nan 8.250 nan 0.000 0.443 145 H N 0.669 119.592 119.070 -0.244 0.000 2.353 145 H HA -0.046 4.509 4.556 -0.001 0.000 0.300 145 H C 1.984 177.255 175.328 -0.095 0.000 1.090 145 H CA 1.311 57.281 56.048 -0.130 0.000 1.327 145 H CB -0.046 29.634 29.762 -0.136 0.000 1.383 145 H HN 0.258 nan 8.280 nan 0.000 0.508 146 K N -0.284 120.087 120.400 -0.047 0.000 2.026 146 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 146 K C 2.118 178.811 176.600 0.155 0.000 1.048 146 K CA 1.226 57.515 56.287 0.004 0.000 0.929 146 K CB -0.080 32.375 32.500 -0.074 0.000 0.713 146 K HN 0.259 nan 8.250 nan 0.000 0.439 147 W N 1.814 123.021 121.300 -0.155 0.000 2.402 147 W HA -0.063 4.597 4.660 -0.001 0.000 0.286 147 W C 1.718 178.262 176.519 0.041 0.000 1.221 147 W CA 0.577 57.834 57.345 -0.147 0.000 1.257 147 W CB -0.638 28.525 29.460 -0.495 0.000 1.120 147 W HN 0.233 nan 8.180 nan 0.000 0.551 148 E N -0.092 120.282 120.200 0.289 0.000 2.072 148 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 148 E C 1.978 178.686 176.600 0.180 0.000 0.985 148 E CA 1.157 57.723 56.400 0.276 0.000 0.801 148 E CB -0.423 29.424 29.700 0.245 0.000 0.750 148 E HN 0.373 nan 8.360 nan 0.000 0.452 149 Q N -0.049 119.833 119.800 0.137 0.000 2.224 149 Q HA -0.056 4.284 4.340 -0.001 0.000 0.203 149 Q C 1.828 177.882 176.000 0.090 0.000 0.970 149 Q CA 1.108 56.965 55.803 0.090 0.000 0.865 149 Q CB 0.068 28.842 28.738 0.060 0.000 0.922 149 Q HN 0.187 nan 8.270 nan 0.000 0.445 150 A N -0.208 122.683 122.820 0.118 0.000 2.238 150 A HA 0.324 4.644 4.320 -0.001 0.000 0.210 150 A C 1.367 179.002 177.584 0.086 0.000 1.179 150 A CA 0.604 52.695 52.037 0.091 0.000 0.827 150 A CB -0.045 19.011 19.000 0.094 0.000 0.856 150 A HN 0.387 nan 8.150 nan 0.000 0.488 151 G N 0.081 108.955 108.800 0.125 0.000 2.221 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.265 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.265 151 G C 0.512 175.487 174.900 0.124 0.000 1.041 151 G CA 0.575 45.748 45.100 0.121 0.000 0.807 151 G HN 0.413 nan 8.290 nan 0.000 0.502 152 E N -0.154 120.144 120.200 0.162 0.000 2.110 152 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 152 E C 2.826 179.575 176.600 0.249 0.000 0.988 152 E CA 1.386 57.850 56.400 0.107 0.000 0.804 152 E CB -0.584 29.040 29.700 -0.126 0.000 0.745 152 E HN 0.899 nan 8.360 nan 0.000 0.458 153 A N 1.470 124.524 122.820 0.390 0.000 1.908 153 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 153 A C 2.162 179.763 177.584 0.028 0.000 1.181 153 A CA 1.871 53.977 52.037 0.114 0.000 0.627 153 A CB -0.547 18.420 19.000 -0.054 0.000 0.818 153 A HN 0.319 nan 8.150 nan 0.000 0.445 154 E N -0.643 119.591 120.200 0.058 0.000 2.077 154 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 154 E C 2.338 178.961 176.600 0.038 0.000 0.989 154 E CA 1.029 57.449 56.400 0.033 0.000 0.800 154 E CB -0.149 29.575 29.700 0.039 0.000 0.746 154 E HN 0.518 nan 8.360 nan 0.000 0.452 155 R N 0.415 120.944 120.500 0.048 0.000 2.075 155 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 155 R C 2.493 178.836 176.300 0.071 0.000 1.126 155 R CA 1.033 57.160 56.100 0.044 0.000 0.963 155 R CB -0.340 29.969 30.300 0.015 0.000 0.858 155 R HN 0.265 nan 8.270 nan 0.000 0.435 156 L N 1.358 122.626 121.223 0.074 0.000 2.093 156 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 156 L C 2.523 179.467 176.870 0.124 0.000 1.085 156 L CA 1.681 56.589 54.840 0.114 0.000 0.755 156 L CB -0.585 41.540 42.059 0.110 0.000 0.904 156 L HN 0.068 nan 8.230 nan 0.000 0.435 157 R N -0.547 119.980 120.500 0.044 0.000 2.081 157 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 157 R C 2.143 178.463 176.300 0.033 0.000 1.131 157 R CA 1.371 57.480 56.100 0.016 0.000 0.960 157 R CB -0.350 29.938 30.300 -0.019 0.000 0.856 157 R HN 0.485 nan 8.270 nan 0.000 0.436 158 A N 0.104 122.955 122.820 0.051 0.000 1.933 158 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 158 A C 1.995 179.617 177.584 0.062 0.000 1.175 158 A CA 1.398 53.462 52.037 0.046 0.000 0.628 158 A CB -0.845 18.186 19.000 0.052 0.000 0.814 158 A HN 0.648 nan 8.150 nan 0.000 0.444 159 Y N 0.530 120.839 120.300 0.014 0.000 2.163 159 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 159 Y C 1.919 177.842 175.900 0.039 0.000 1.136 159 Y CA 1.845 59.964 58.100 0.032 0.000 1.147 159 Y CB -0.370 38.105 38.460 0.026 0.000 0.987 159 Y HN 0.200 nan 8.280 nan 0.000 0.509 160 L N 0.135 121.299 121.223 -0.098 0.000 2.017 160 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 160 L C 2.297 179.061 176.870 -0.176 0.000 1.073 160 L CA 1.987 56.719 54.840 -0.180 0.000 0.745 160 L CB -0.569 41.481 42.059 -0.015 0.000 0.894 160 L HN 0.288 nan 8.230 nan 0.000 0.432 161 E N -0.513 119.626 120.200 -0.102 0.000 2.285 161 E HA -0.047 4.303 4.350 -0.001 0.000 0.194 161 E C 1.854 178.400 176.600 -0.090 0.000 0.997 161 E CA 0.702 57.054 56.400 -0.080 0.000 0.845 161 E CB 0.057 29.728 29.700 -0.047 0.000 0.782 161 E HN 0.559 nan 8.360 nan 0.000 0.491 162 G N 0.642 109.379 108.800 -0.104 0.000 2.598 162 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.225 162 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.225 162 G C 1.480 176.316 174.900 -0.107 0.000 1.631 162 G CA 0.436 45.484 45.100 -0.087 0.000 0.821 162 G HN 0.044 nan 8.290 nan 0.000 0.610 163 T N 0.628 115.126 114.554 -0.093 0.000 2.624 163 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 163 T C 2.305 177.002 174.700 -0.006 0.000 1.041 163 T CA 1.671 63.780 62.100 0.015 0.000 1.159 163 T CB -0.762 68.179 68.868 0.123 0.000 0.863 163 T HN 0.351 nan 8.240 nan 0.000 0.434 164 c N 1.015 119.363 118.600 -0.420 0.000 2.432 164 c HA -0.050 4.519 4.570 -0.001 0.000 0.277 164 c C 2.817 176.886 174.090 -0.035 0.000 1.249 164 c CA 0.655 56.828 56.329 -0.260 0.000 1.725 164 c CB -1.271 40.933 42.510 -0.509 0.000 2.028 164 c HN 0.403 nan 8.230 nan 0.000 0.477 165 V N 0.697 120.552 119.914 -0.098 0.000 2.295 165 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 165 V C 2.413 178.463 176.094 -0.073 0.000 1.049 165 V CA 2.491 64.754 62.300 -0.062 0.000 1.024 165 V CB -0.802 30.975 31.823 -0.076 0.000 0.648 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 E N -1.312 118.819 120.200 -0.115 0.000 2.077 166 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 166 E C 2.031 178.435 176.600 -0.327 0.000 0.989 166 E CA 1.727 57.993 56.400 -0.224 0.000 0.800 166 E CB -0.208 29.325 29.700 -0.279 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.452 167 W N 0.502 121.682 121.300 -0.200 0.000 2.418 167 W HA -0.092 4.568 4.660 -0.001 0.000 0.292 167 W C 2.142 178.321 176.519 -0.567 0.000 1.213 167 W CA 0.095 57.190 57.345 -0.415 0.000 1.283 167 W CB -0.321 28.991 29.460 -0.247 0.000 1.119 167 W HN 0.125 nan 8.180 nan 0.000 0.542 168 L N 1.220 122.454 121.223 0.018 0.000 2.012 168 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 168 L C 2.249 179.095 176.870 -0.040 0.000 1.073 168 L CA 1.923 56.813 54.840 0.083 0.000 0.748 168 L CB -0.897 41.228 42.059 0.110 0.000 0.891 168 L HN -0.058 nan 8.230 nan 0.000 0.431 169 R N -0.873 119.568 120.500 -0.099 0.000 2.091 169 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 169 R C 2.472 178.678 176.300 -0.156 0.000 1.136 169 R CA 1.685 57.712 56.100 -0.121 0.000 0.959 169 R CB -0.472 29.751 30.300 -0.128 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.437 170 R N 0.048 120.410 120.500 -0.230 0.000 2.075 170 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 170 R C 1.711 177.972 176.300 -0.064 0.000 1.126 170 R CA 1.505 57.478 56.100 -0.212 0.000 0.963 170 R CB -0.171 29.911 30.300 -0.362 0.000 0.858 170 R HN 0.197 nan 8.270 nan 0.000 0.435 171 Y N 0.885 121.211 120.300 0.044 0.000 2.224 171 Y HA -0.136 4.414 4.550 -0.001 0.000 0.289 171 Y C 2.142 177.791 175.900 -0.417 0.000 1.146 171 Y CA 0.830 58.907 58.100 -0.038 0.000 1.182 171 Y CB -0.565 37.913 38.460 0.031 0.000 0.983 171 Y HN 0.045 nan 8.280 nan 0.000 0.524 172 L N -0.189 120.926 121.223 -0.180 0.000 2.141 172 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 172 L C 2.521 179.218 176.870 -0.287 0.000 1.094 172 L CA 1.487 56.133 54.840 -0.323 0.000 0.763 172 L CB -0.416 41.462 42.059 -0.301 0.000 0.908 172 L HN 0.135 nan 8.230 nan 0.000 0.437 173 K N 0.109 120.396 120.400 -0.188 0.000 2.031 173 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 173 K C 1.944 178.468 176.600 -0.126 0.000 1.049 173 K CA 1.364 57.568 56.287 -0.139 0.000 0.939 173 K CB 0.093 32.534 32.500 -0.100 0.000 0.717 173 K HN 0.215 nan 8.250 nan 0.000 0.438 174 N N 0.032 118.680 118.700 -0.086 0.000 2.188 174 N HA -0.083 4.657 4.740 -0.001 0.000 0.184 174 N C 1.368 176.815 175.510 -0.105 0.000 1.018 174 N CA 1.436 54.488 53.050 0.003 0.000 0.858 174 N CB -0.271 38.336 38.487 0.200 0.000 0.989 174 N HN 0.329 nan 8.380 nan 0.000 0.426 175 G N 1.092 109.576 108.800 -0.527 0.000 3.609 175 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.280 175 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.280 175 G C 1.139 175.652 174.900 -0.645 0.000 1.155 175 G CA -0.271 44.213 45.100 -1.026 0.000 0.876 175 G HN 0.323 nan 8.290 nan 0.000 0.535 176 N N 1.818 120.305 118.700 -0.354 0.000 2.094 176 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 176 N C 2.153 177.569 175.510 -0.157 0.000 1.023 176 N CA 1.643 54.553 53.050 -0.232 0.000 0.857 176 N CB -0.647 37.752 38.487 -0.146 0.000 1.013 176 N HN 0.197 nan 8.380 nan 0.000 0.426 177 A N 0.018 122.769 122.820 -0.115 0.000 1.972 177 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 177 A C 2.294 179.841 177.584 -0.062 0.000 1.169 177 A CA 2.025 54.029 52.037 -0.056 0.000 0.635 177 A CB -0.853 18.138 19.000 -0.015 0.000 0.810 177 A HN 0.511 nan 8.150 nan 0.000 0.446 178 T N -0.370 114.119 114.554 -0.107 0.000 2.925 178 T HA 0.134 4.484 4.350 -0.001 0.000 0.245 178 T C 1.773 176.376 174.700 -0.162 0.000 1.025 178 T CA 1.011 63.051 62.100 -0.101 0.000 1.149 178 T CB -0.243 68.646 68.868 0.036 0.000 0.866 178 T HN 0.318 nan 8.240 nan 0.000 0.437 179 L N 0.695 121.806 121.223 -0.187 0.000 2.156 179 L HA 0.178 4.517 4.340 -0.001 0.000 0.208 179 L C 1.780 178.692 176.870 0.070 0.000 1.095 179 L CA 0.924 55.725 54.840 -0.066 0.000 0.770 179 L CB -0.332 41.581 42.059 -0.242 0.000 0.914 179 L HN 0.201 nan 8.230 nan 0.000 0.439 180 L N 0.052 121.270 121.223 -0.008 0.000 2.628 180 L HA 0.135 4.474 4.340 -0.001 0.000 0.229 180 L C 1.169 178.107 176.870 0.114 0.000 1.137 180 L CA -0.257 54.623 54.840 0.067 0.000 0.909 180 L CB -0.319 41.734 42.059 -0.011 0.000 1.137 180 L HN 0.294 nan 8.230 nan 0.000 0.470 181 R N -0.408 120.160 120.500 0.114 0.000 2.583 181 R HA 0.406 4.746 4.340 -0.001 0.000 0.268 181 R C -0.742 175.714 176.300 0.261 0.000 1.101 181 R CA -0.242 55.934 56.100 0.128 0.000 1.180 181 R CB 0.626 30.956 30.300 0.049 0.000 1.128 181 R HN -0.206 nan 8.270 nan 0.000 0.568 182 T N 1.296 115.990 114.554 0.233 0.000 2.890 182 T HA 0.218 4.567 4.350 -0.001 0.000 0.295 182 T C -1.578 173.291 174.700 0.282 0.000 0.993 182 T CA -0.758 61.523 62.100 0.302 0.000 0.979 182 T CB 1.242 70.242 68.868 0.220 0.000 0.967 182 T HN 0.506 nan 8.240 nan 0.000 0.441 183 D N 2.307 122.926 120.400 0.366 0.000 2.349 183 D HA 0.362 5.001 4.640 -0.001 0.000 0.232 183 D C -0.095 176.365 176.300 0.265 0.000 1.071 183 D CA -0.294 53.871 54.000 0.274 0.000 0.832 183 D CB 1.573 42.533 40.800 0.267 0.000 1.086 183 D HN 0.314 nan 8.370 nan 0.000 0.504 184 S N 2.902 118.713 115.700 0.184 0.000 2.549 184 S HA 0.295 4.764 4.470 -0.001 0.000 0.279 184 S C -2.207 172.442 174.600 0.081 0.000 1.321 184 S CA -0.928 57.346 58.200 0.123 0.000 1.054 184 S CB 0.733 63.998 63.200 0.108 0.000 0.899 184 S HN 0.264 nan 8.310 nan 0.000 0.497 185 P HA 0.236 nan 4.420 nan 0.000 0.271 185 P C -0.690 176.662 177.300 0.087 0.000 1.218 185 P CA -0.364 62.775 63.100 0.066 0.000 0.780 185 P CB 0.462 32.059 31.700 -0.172 0.000 0.901 186 K N 1.859 122.350 120.400 0.151 0.000 2.307 186 K HA 0.726 5.045 4.320 -0.001 0.000 0.263 186 K C -0.458 176.257 176.600 0.191 0.000 0.973 186 K CA -0.532 55.834 56.287 0.132 0.000 0.846 186 K CB 2.178 34.749 32.500 0.118 0.000 1.100 186 K HN 0.457 nan 8.250 nan 0.000 0.438 187 A N 3.051 125.968 122.820 0.161 0.000 2.354 187 A HA 0.821 5.140 4.320 -0.001 0.000 0.321 187 A C -0.807 176.946 177.584 0.282 0.000 1.125 187 A CA -0.524 51.636 52.037 0.205 0.000 0.799 187 A CB 1.071 20.117 19.000 0.077 0.000 1.293 187 A HN 0.945 nan 8.150 nan 0.000 0.452 188 H N -1.650 117.528 119.070 0.181 0.000 3.037 188 H HA 0.625 5.180 4.556 -0.001 0.000 0.336 188 H C -2.324 173.181 175.328 0.294 0.000 1.323 188 H CA -0.795 55.362 56.048 0.183 0.000 1.159 188 H CB 0.601 30.443 29.762 0.134 0.000 1.882 188 H HN 0.506 nan 8.280 nan 0.000 0.535 189 V N 2.105 122.201 119.914 0.303 0.000 2.495 189 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 189 V C 0.447 176.799 176.094 0.429 0.000 1.031 189 V CA -0.268 62.242 62.300 0.349 0.000 0.871 189 V CB 1.605 33.697 31.823 0.448 0.000 0.988 189 V HN 1.026 nan 8.190 nan 0.000 0.432 190 T N 0.466 115.228 114.554 0.347 0.000 2.945 190 T HA 0.574 4.924 4.350 -0.001 0.000 0.286 190 T C -0.706 173.979 174.700 -0.025 0.000 1.025 190 T CA -0.622 61.614 62.100 0.226 0.000 1.039 190 T CB 1.868 70.876 68.868 0.233 0.000 1.068 190 T HN 0.729 nan 8.240 nan 0.000 0.497 191 H N 0.835 119.670 119.070 -0.392 0.000 2.600 191 H HA 0.395 4.950 4.556 -0.001 0.000 0.357 191 H C -1.310 173.549 175.328 -0.781 0.000 1.106 191 H CA -0.542 55.101 56.048 -0.674 0.000 1.193 191 H CB 1.343 30.474 29.762 -1.052 0.000 1.594 191 H HN 0.744 nan 8.280 nan 0.000 0.526 192 H N 2.434 121.238 119.070 -0.444 0.000 2.877 192 H HA 0.140 4.695 4.556 -0.001 0.000 0.347 192 H C -0.033 175.117 175.328 -0.297 0.000 1.042 192 H CA -0.545 55.373 56.048 -0.217 0.000 1.276 192 H CB 1.950 31.606 29.762 -0.178 0.000 1.681 192 H HN 0.679 nan 8.280 nan 0.000 0.521 193 S N 3.687 119.392 115.700 0.008 0.000 2.593 193 S HA 0.574 5.044 4.470 -0.001 0.000 0.269 193 S C 0.326 174.896 174.600 -0.051 0.000 1.334 193 S CA -0.544 57.641 58.200 -0.026 0.000 1.015 193 S CB 1.478 64.702 63.200 0.040 0.000 0.912 193 S HN 0.624 nan 8.310 nan 0.000 0.541 194 R N 0.433 120.893 120.500 -0.067 0.000 2.817 194 R HA 0.584 4.924 4.340 -0.001 0.000 0.268 194 R C -3.066 173.206 176.300 -0.046 0.000 1.027 194 R CA -1.999 54.062 56.100 -0.066 0.000 0.928 194 R CB 0.824 31.066 30.300 -0.096 0.000 1.228 194 R HN 0.429 nan 8.270 nan 0.000 0.469 195 P HA 0.074 nan 4.420 nan 0.000 0.274 195 P C -0.976 176.304 177.300 -0.032 0.000 1.231 195 P CA -0.091 62.992 63.100 -0.029 0.000 0.790 195 P CB 0.566 32.251 31.700 -0.025 0.000 0.951 196 E N 1.195 121.381 120.200 -0.023 0.000 2.386 196 E HA -0.206 4.143 4.350 -0.001 0.000 0.263 196 E C -0.935 175.650 176.600 -0.024 0.000 1.080 196 E CA 0.112 56.500 56.400 -0.022 0.000 0.761 196 E CB -1.985 27.701 29.700 -0.025 0.000 1.311 196 E HN 0.600 nan 8.360 nan 0.000 0.396 197 D N 0.066 120.455 120.400 -0.019 0.000 2.706 197 D HA -0.223 4.417 4.640 -0.001 0.000 0.230 197 D C -0.448 175.831 176.300 -0.035 0.000 1.184 197 D CA 1.923 55.913 54.000 -0.017 0.000 0.628 197 D CB -0.309 40.490 40.800 -0.003 0.000 1.019 197 D HN 0.431 nan 8.370 nan 0.000 0.415 198 K N -0.825 119.537 120.400 -0.063 0.000 2.443 198 K HA 0.775 5.095 4.320 -0.001 0.000 0.251 198 K C -0.511 175.991 176.600 -0.163 0.000 0.972 198 K CA -1.184 55.039 56.287 -0.108 0.000 0.833 198 K CB 2.780 35.215 32.500 -0.108 0.000 1.317 198 K HN -0.002 nan 8.250 nan 0.000 0.441 199 V N -2.105 117.652 119.914 -0.261 0.000 2.925 199 V HA 0.567 4.686 4.120 -0.001 0.000 0.311 199 V C -0.711 175.099 176.094 -0.474 0.000 1.104 199 V CA -0.658 61.390 62.300 -0.420 0.000 0.954 199 V CB 1.898 33.334 31.823 -0.644 0.000 1.022 199 V HN 0.682 nan 8.190 nan 0.000 0.427 200 T N 5.322 119.593 114.554 -0.471 0.000 2.767 200 T HA 0.656 5.005 4.350 -0.001 0.000 0.288 200 T C -0.321 174.086 174.700 -0.489 0.000 0.963 200 T CA -0.142 61.723 62.100 -0.392 0.000 1.019 200 T CB 0.654 69.391 68.868 -0.218 0.000 0.923 200 T HN 0.622 nan 8.240 nan 0.000 0.468 201 L N 3.920 124.833 121.223 -0.518 0.000 2.305 201 L HA 0.591 4.931 4.340 -0.001 0.000 0.284 201 L C 0.305 177.060 176.870 -0.192 0.000 1.013 201 L CA -0.781 53.791 54.840 -0.446 0.000 0.819 201 L CB 1.509 43.137 42.059 -0.719 0.000 1.227 201 L HN 0.407 nan 8.230 nan 0.000 0.417 202 R N 2.849 123.382 120.500 0.054 0.000 2.393 202 R HA 0.435 4.774 4.340 -0.001 0.000 0.315 202 R C -1.278 175.177 176.300 0.258 0.000 0.952 202 R CA -0.419 55.750 56.100 0.115 0.000 0.842 202 R CB 1.649 31.848 30.300 -0.169 0.000 1.163 202 R HN 0.697 nan 8.270 nan 0.000 0.450 203 c N 6.412 125.222 118.600 0.350 0.000 2.307 203 c HA 0.543 5.112 4.570 -0.001 0.000 0.340 203 c C -0.971 173.119 174.090 0.001 0.000 1.275 203 c CA -0.574 55.839 56.329 0.140 0.000 1.811 203 c CB -0.491 41.940 42.510 -0.133 0.000 2.372 203 c HN 0.891 nan 8.230 nan 0.000 0.531 204 W N 4.195 125.450 121.300 -0.075 0.000 2.520 204 W HA 0.618 5.278 4.660 -0.001 0.000 0.323 204 W C -0.083 176.470 176.519 0.056 0.000 1.062 204 W CA -0.418 56.917 57.345 -0.016 0.000 1.215 204 W CB 1.499 30.791 29.460 -0.280 0.000 1.340 204 W HN 0.900 nan 8.180 nan 0.000 0.516 205 A N 4.696 127.780 122.820 0.439 0.000 2.311 205 A HA 0.861 5.180 4.320 -0.001 0.000 0.306 205 A C -1.263 176.682 177.584 0.601 0.000 1.189 205 A CA -0.575 51.688 52.037 0.376 0.000 0.791 205 A CB 0.480 19.576 19.000 0.160 0.000 1.172 205 A HN 0.680 nan 8.150 nan 0.000 0.481 206 L N 1.252 122.767 121.223 0.488 0.000 2.323 206 L HA 0.759 5.098 4.340 -0.001 0.000 0.265 206 L C 1.224 178.273 176.870 0.297 0.000 1.012 206 L CA -0.549 54.516 54.840 0.375 0.000 0.820 206 L CB 1.749 43.966 42.059 0.263 0.000 1.334 206 L HN 1.134 nan 8.230 nan 0.000 0.427 207 G N 1.458 110.323 108.800 0.108 0.000 2.341 207 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.292 207 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.292 207 G C -0.328 174.648 174.900 0.126 0.000 1.021 207 G CA 0.763 45.898 45.100 0.059 0.000 0.905 207 G HN 0.552 nan 8.290 nan 0.000 0.508 208 F N -1.990 118.036 119.950 0.127 0.000 2.497 208 F HA 0.892 5.419 4.527 -0.001 0.000 0.331 208 F C -0.265 175.748 175.800 0.355 0.000 1.060 208 F CA -2.785 55.265 58.000 0.085 0.000 0.989 208 F CB 1.330 40.159 39.000 -0.284 0.000 1.245 208 F HN 0.160 nan 8.300 nan 0.000 0.486 209 Y N 1.962 122.569 120.300 0.512 0.000 2.474 209 Y HA 0.418 4.967 4.550 -0.001 0.000 0.326 209 Y C -2.920 173.300 175.900 0.532 0.000 1.160 209 Y CA -2.306 56.104 58.100 0.517 0.000 1.056 209 Y CB 2.126 40.800 38.460 0.356 0.000 1.330 209 Y HN 0.540 nan 8.280 nan 0.000 0.447 210 P HA 0.150 nan 4.420 nan 0.000 0.275 210 P C -0.026 177.183 177.300 -0.151 0.000 1.270 210 P CA 0.653 63.332 63.100 -0.702 0.000 0.791 210 P CB 0.879 32.285 31.700 -0.491 0.000 1.089 211 A N -0.398 122.092 122.820 -0.550 0.000 1.972 211 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 211 A C 1.015 178.574 177.584 -0.041 0.000 1.169 211 A CA 1.239 52.939 52.037 -0.562 0.000 0.635 211 A CB -1.449 16.804 19.000 -1.245 0.000 0.810 211 A HN 0.614 nan 8.150 nan 0.000 0.446 212 D N -0.674 119.659 120.400 -0.112 0.000 2.487 212 D HA 0.359 4.999 4.640 -0.001 0.000 0.243 212 D C -0.380 175.917 176.300 -0.005 0.000 1.154 212 D CA 0.727 54.682 54.000 -0.075 0.000 0.876 212 D CB 0.167 40.888 40.800 -0.133 0.000 1.161 212 D HN 0.315 nan 8.370 nan 0.000 0.478 213 I N 1.592 122.151 120.570 -0.018 0.000 3.021 213 I HA 0.320 4.490 4.170 -0.001 0.000 0.305 213 I C -1.405 174.690 176.117 -0.038 0.000 1.434 213 I CA -0.411 60.864 61.300 -0.042 0.000 0.969 213 I CB 2.229 40.044 38.000 -0.308 0.000 1.328 213 I HN 0.268 nan 8.210 nan 0.000 0.486 214 T N 5.799 120.359 114.554 0.010 0.000 2.879 214 T HA 0.571 4.921 4.350 -0.001 0.000 0.290 214 T C -1.016 173.753 174.700 0.114 0.000 0.993 214 T CA -0.381 61.745 62.100 0.044 0.000 0.975 214 T CB 1.288 70.160 68.868 0.007 0.000 0.981 214 T HN 0.284 nan 8.240 nan 0.000 0.439 215 L N 3.867 125.119 121.223 0.049 0.000 2.349 215 L HA 0.725 5.064 4.340 -0.001 0.000 0.278 215 L C 0.185 177.079 176.870 0.040 0.000 0.996 215 L CA -0.647 54.205 54.840 0.021 0.000 0.825 215 L CB 1.933 43.974 42.059 -0.030 0.000 1.243 215 L HN 0.803 nan 8.230 nan 0.000 0.412 216 T N -1.707 112.878 114.554 0.052 0.000 2.896 216 T HA 0.559 4.909 4.350 -0.001 0.000 0.297 216 T C -1.333 173.391 174.700 0.041 0.000 1.108 216 T CA -0.693 61.466 62.100 0.097 0.000 1.004 216 T CB 1.554 70.509 68.868 0.145 0.000 1.159 216 T HN 0.375 nan 8.240 nan 0.000 0.499 217 W N 0.830 122.231 121.300 0.169 0.000 2.606 217 W HA 0.632 5.292 4.660 -0.001 0.000 0.332 217 W C 0.165 176.803 176.519 0.198 0.000 1.052 217 W CA -0.520 56.948 57.345 0.205 0.000 1.223 217 W CB 2.013 31.574 29.460 0.167 0.000 1.383 217 W HN 0.685 nan 8.180 nan 0.000 0.524 218 Q N 2.326 122.437 119.800 0.518 0.000 2.413 218 Q HA 0.675 5.015 4.340 -0.001 0.000 0.276 218 Q C -1.726 174.368 176.000 0.157 0.000 1.099 218 Q CA -1.385 54.585 55.803 0.278 0.000 0.814 218 Q CB 2.925 31.785 28.738 0.204 0.000 1.379 218 Q HN 0.374 nan 8.270 nan 0.000 0.436 219 L N 2.433 123.620 121.223 -0.061 0.000 2.476 219 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 219 L C -0.284 176.380 176.870 -0.343 0.000 0.965 219 L CA 0.118 54.721 54.840 -0.395 0.000 0.845 219 L CB 1.501 43.253 42.059 -0.512 0.000 1.259 219 L HN 0.778 nan 8.230 nan 0.000 0.403 220 N N 3.658 122.092 118.700 -0.443 0.000 2.778 220 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 220 N C 0.906 176.360 175.510 -0.093 0.000 1.069 220 N CA 1.698 54.596 53.050 -0.253 0.000 0.831 220 N CB -0.589 37.747 38.487 -0.252 0.000 1.142 220 N HN 1.462 nan 8.380 nan 0.000 0.573 221 G N -0.330 108.430 108.800 -0.066 0.000 2.179 221 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 221 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 221 G C -0.325 174.547 174.900 -0.047 0.000 0.990 221 G CA 0.591 45.672 45.100 -0.032 0.000 0.646 221 G HN 0.773 nan 8.290 nan 0.000 0.517 222 E N 0.765 120.934 120.200 -0.052 0.000 2.191 222 E HA 0.664 5.014 4.350 -0.001 0.000 0.274 222 E C -0.315 176.280 176.600 -0.010 0.000 0.948 222 E CA -0.991 55.387 56.400 -0.037 0.000 0.802 222 E CB 1.663 31.341 29.700 -0.038 0.000 1.137 222 E HN 0.407 nan 8.360 nan 0.000 0.397 223 E N 1.908 122.107 120.200 -0.002 0.000 2.373 223 E HA 0.158 4.508 4.350 -0.001 0.000 0.263 223 E C -0.083 176.556 176.600 0.064 0.000 1.073 223 E CA -0.276 56.148 56.400 0.040 0.000 0.894 223 E CB 0.959 30.667 29.700 0.013 0.000 1.008 223 E HN 0.475 nan 8.360 nan 0.000 0.420 224 L N 2.976 124.273 121.223 0.122 0.000 3.168 224 L HA 0.167 4.506 4.340 -0.001 0.000 0.277 224 L C 0.783 177.715 176.870 0.104 0.000 1.308 224 L CA -0.283 54.626 54.840 0.115 0.000 0.976 224 L CB 0.031 42.190 42.059 0.166 0.000 1.383 224 L HN 0.532 nan 8.230 nan 0.000 0.572 225 I N 0.968 121.583 120.570 0.074 0.000 2.248 225 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 225 I C 2.819 178.957 176.117 0.036 0.000 1.107 225 I CA 1.568 62.900 61.300 0.054 0.000 1.373 225 I CB -0.268 37.745 38.000 0.022 0.000 1.055 225 I HN 0.571 nan 8.210 nan 0.000 0.418 226 Q N -0.133 119.682 119.800 0.025 0.000 2.297 226 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 226 Q C 0.884 176.891 176.000 0.013 0.000 0.962 226 Q CA 1.645 57.456 55.803 0.013 0.000 0.879 226 Q CB -0.723 28.019 28.738 0.007 0.000 0.947 226 Q HN 0.470 nan 8.270 nan 0.000 0.462 227 D N -0.018 120.396 120.400 0.024 0.000 2.360 227 D HA 0.199 4.838 4.640 -0.001 0.000 0.210 227 D C 0.132 176.436 176.300 0.006 0.000 1.047 227 D CA 0.093 54.098 54.000 0.009 0.000 0.854 227 D CB 0.285 41.091 40.800 0.010 0.000 0.936 227 D HN 0.199 nan 8.370 nan 0.000 0.514 228 M N 0.693 120.317 119.600 0.040 0.000 2.255 228 M HA 0.240 4.719 4.480 -0.001 0.000 0.336 228 M C 0.188 176.510 176.300 0.037 0.000 1.135 228 M CA 0.039 55.377 55.300 0.064 0.000 1.145 228 M CB 1.441 34.124 32.600 0.139 0.000 1.473 228 M HN -0.138 nan 8.290 nan 0.000 0.462 229 E N 2.380 122.615 120.200 0.059 0.000 2.227 229 E HA 0.718 5.067 4.350 -0.001 0.000 0.268 229 E C -1.782 174.792 176.600 -0.043 0.000 0.907 229 E CA -0.806 55.613 56.400 0.033 0.000 0.786 229 E CB 1.647 31.414 29.700 0.111 0.000 1.191 229 E HN 0.497 nan 8.360 nan 0.000 0.411 230 L N 0.473 121.521 121.223 -0.293 0.000 2.999 230 L HA 0.626 4.966 4.340 -0.001 0.000 0.274 230 L C -1.344 175.046 176.870 -0.801 0.000 1.044 230 L CA -1.084 53.346 54.840 -0.684 0.000 0.943 230 L CB 0.415 42.267 42.059 -0.345 0.000 1.522 230 L HN 0.266 nan 8.230 nan 0.000 0.400 231 V N -2.983 116.343 119.914 -0.980 0.000 2.815 231 V HA 0.712 4.832 4.120 -0.001 0.000 0.314 231 V C -0.090 175.793 176.094 -0.351 0.000 1.064 231 V CA -0.637 61.287 62.300 -0.628 0.000 0.952 231 V CB 1.557 32.963 31.823 -0.695 0.000 1.020 231 V HN 0.874 nan 8.190 nan 0.000 0.439 232 E N 1.230 121.314 120.200 -0.194 0.000 2.398 232 E HA 0.205 4.555 4.350 -0.001 0.000 0.263 232 E C 0.005 176.579 176.600 -0.044 0.000 1.046 232 E CA -0.091 56.248 56.400 -0.101 0.000 0.908 232 E CB 0.567 30.230 29.700 -0.061 0.000 0.963 232 E HN 0.818 nan 8.360 nan 0.000 0.431 233 T N 3.427 117.989 114.554 0.014 0.000 2.933 233 T HA 0.030 4.380 4.350 -0.001 0.000 0.306 233 T C 0.250 175.045 174.700 0.158 0.000 1.045 233 T CA 0.415 62.591 62.100 0.126 0.000 1.143 233 T CB 0.087 69.042 68.868 0.145 0.000 1.003 233 T HN 0.432 nan 8.240 nan 0.000 0.540 234 R N 2.861 123.502 120.500 0.236 0.000 2.725 234 R HA 0.564 4.904 4.340 -0.001 0.000 0.277 234 R C -3.285 173.157 176.300 0.236 0.000 0.987 234 R CA -2.470 53.768 56.100 0.230 0.000 0.901 234 R CB 1.404 31.786 30.300 0.136 0.000 1.207 234 R HN 0.281 nan 8.270 nan 0.000 0.463 235 P HA 0.075 nan 4.420 nan 0.000 0.275 235 P C -0.309 176.892 177.300 -0.165 0.000 1.227 235 P CA -0.181 62.765 63.100 -0.255 0.000 0.781 235 P CB 1.514 33.123 31.700 -0.151 0.000 0.906 236 A N 2.159 124.829 122.820 -0.251 0.000 2.465 236 A HA 0.498 4.818 4.320 -0.001 0.000 0.255 236 A C 1.481 179.001 177.584 -0.105 0.000 1.274 236 A CA 0.476 52.439 52.037 -0.124 0.000 0.920 236 A CB -0.871 18.062 19.000 -0.111 0.000 1.033 236 A HN 0.686 nan 8.150 nan 0.000 0.516 237 G N 0.682 109.406 108.800 -0.127 0.000 2.217 237 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 237 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 237 G C 0.298 175.145 174.900 -0.088 0.000 0.990 237 G CA 0.681 45.728 45.100 -0.089 0.000 0.627 237 G HN 0.893 nan 8.290 nan 0.000 0.522 238 D N -0.746 119.589 120.400 -0.108 0.000 2.599 238 D HA 0.451 5.091 4.640 -0.001 0.000 0.249 238 D C 1.509 177.752 176.300 -0.094 0.000 1.313 238 D CA 0.538 54.488 54.000 -0.083 0.000 0.815 238 D CB -0.262 40.501 40.800 -0.063 0.000 1.077 238 D HN 1.581 nan 8.370 nan 0.000 0.492 239 G N 0.225 108.940 108.800 -0.142 0.000 2.175 239 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 239 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 239 G C 0.463 175.277 174.900 -0.144 0.000 0.982 239 G CA 0.457 45.486 45.100 -0.120 0.000 0.641 239 G HN 0.835 nan 8.290 nan 0.000 0.527 240 T N -1.664 112.740 114.554 -0.251 0.000 2.938 240 T HA 0.837 5.187 4.350 -0.001 0.000 0.285 240 T C -0.222 174.090 174.700 -0.647 0.000 1.028 240 T CA -0.858 61.123 62.100 -0.198 0.000 1.005 240 T CB 2.298 71.121 68.868 -0.074 0.000 1.157 240 T HN 0.414 nan 8.240 nan 0.000 0.550 241 F N 0.174 119.888 119.950 -0.394 0.000 2.631 241 F HA 0.689 5.216 4.527 -0.001 0.000 0.328 241 F C 0.152 175.400 175.800 -0.921 0.000 1.067 241 F CA -0.895 56.762 58.000 -0.571 0.000 0.969 241 F CB 2.237 40.913 39.000 -0.540 0.000 1.332 241 F HN 0.921 nan 8.300 nan 0.000 0.490 242 Q N 0.618 120.299 119.800 -0.197 0.000 2.565 242 Q HA 0.725 5.065 4.340 -0.001 0.000 0.294 242 Q C -1.884 174.361 176.000 0.408 0.000 1.005 242 Q CA -1.200 54.695 55.803 0.153 0.000 0.771 242 Q CB 3.548 32.447 28.738 0.268 0.000 1.486 242 Q HN 0.644 nan 8.270 nan 0.000 0.422 243 K N 0.606 121.315 120.400 0.515 0.000 2.597 243 K HA 0.476 4.796 4.320 -0.001 0.000 0.282 243 K C -2.039 174.687 176.600 0.209 0.000 0.975 243 K CA -0.585 55.868 56.287 0.277 0.000 0.867 243 K CB 1.793 34.448 32.500 0.257 0.000 1.465 243 K HN 0.836 nan 8.250 nan 0.000 0.417 244 W N 0.831 122.031 121.300 -0.167 0.000 3.107 244 W HA 0.822 5.482 4.660 -0.001 0.000 0.331 244 W C -2.009 174.374 176.519 -0.228 0.000 1.204 244 W CA -1.019 56.075 57.345 -0.419 0.000 1.184 244 W CB 1.428 30.161 29.460 -1.212 0.000 1.421 244 W HN 0.703 nan 8.180 nan 0.000 0.544 245 A N 2.264 125.262 122.820 0.297 0.000 2.427 245 A HA 0.713 5.033 4.320 -0.001 0.000 0.298 245 A C -0.810 177.140 177.584 0.611 0.000 1.036 245 A CA -0.394 51.837 52.037 0.325 0.000 0.701 245 A CB 1.597 20.718 19.000 0.202 0.000 1.250 245 A HN 0.957 nan 8.150 nan 0.000 0.412 246 S N 0.460 116.458 115.700 0.497 0.000 2.634 246 S HA 0.885 5.355 4.470 -0.001 0.000 0.296 246 S C -0.945 173.596 174.600 -0.098 0.000 1.104 246 S CA -0.635 57.695 58.200 0.217 0.000 0.920 246 S CB 1.654 64.934 63.200 0.134 0.000 1.111 246 S HN 2.050 nan 8.310 nan 0.000 0.493 247 V N 0.931 120.553 119.914 -0.487 0.000 2.971 247 V HA 0.672 4.791 4.120 -0.001 0.000 0.309 247 V C -1.492 174.294 176.094 -0.513 0.000 1.130 247 V CA -0.669 61.326 62.300 -0.509 0.000 0.964 247 V CB 2.195 33.570 31.823 -0.748 0.000 1.029 247 V HN 0.965 nan 8.190 nan 0.000 0.427 248 V N 6.430 126.123 119.914 -0.369 0.000 2.370 248 V HA 0.632 4.752 4.120 -0.001 0.000 0.279 248 V C 0.020 175.878 176.094 -0.392 0.000 1.029 248 V CA 0.026 62.120 62.300 -0.343 0.000 0.870 248 V CB 1.395 33.091 31.823 -0.211 0.000 0.984 248 V HN 0.934 nan 8.190 nan 0.000 0.451 249 V N 3.796 123.423 119.914 -0.478 0.000 3.074 249 V HA 0.780 4.899 4.120 -0.001 0.000 0.314 249 V C -2.903 173.042 176.094 -0.248 0.000 1.117 249 V CA -3.072 58.939 62.300 -0.481 0.000 1.014 249 V CB 2.182 33.405 31.823 -1.001 0.000 1.057 249 V HN 0.618 nan 8.190 nan 0.000 0.438 250 P HA 0.255 nan 4.420 nan 0.000 0.271 250 P C -0.504 176.790 177.300 -0.010 0.000 1.216 250 P CA -0.169 62.919 63.100 -0.021 0.000 0.771 250 P CB 0.427 32.162 31.700 0.059 0.000 0.864 251 L N 3.498 124.714 121.223 -0.012 0.000 2.499 251 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 251 L C 1.376 178.286 176.870 0.067 0.000 1.195 251 L CA 1.840 56.691 54.840 0.018 0.000 0.882 251 L CB -1.049 41.020 42.059 0.016 0.000 1.133 251 L HN 0.778 nan 8.230 nan 0.000 0.483 252 G N 3.228 112.092 108.800 0.107 0.000 2.195 252 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.246 252 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.246 252 G C 0.776 175.771 174.900 0.157 0.000 0.984 252 G CA 0.300 45.477 45.100 0.128 0.000 0.633 252 G HN 0.550 nan 8.290 nan 0.000 0.525 253 K N 0.191 120.705 120.400 0.188 0.000 2.478 253 K HA 0.321 4.640 4.320 -0.001 0.000 0.205 253 K C 1.454 178.299 176.600 0.410 0.000 1.033 253 K CA 0.315 56.771 56.287 0.281 0.000 1.091 253 K CB 0.735 33.428 32.500 0.321 0.000 0.844 253 K HN 0.425 nan 8.250 nan 0.000 0.507 254 E N 1.426 121.822 120.200 0.327 0.000 2.077 254 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 254 E C 1.782 178.688 176.600 0.511 0.000 0.989 254 E CA 1.442 58.065 56.400 0.371 0.000 0.800 254 E CB -0.129 29.799 29.700 0.380 0.000 0.746 254 E HN 0.433 nan 8.360 nan 0.000 0.452 255 Q N -0.214 119.839 119.800 0.421 0.000 2.443 255 Q HA -0.194 4.146 4.340 -0.001 0.000 0.213 255 Q C 1.465 177.682 176.000 0.362 0.000 0.982 255 Q CA 1.212 57.217 55.803 0.336 0.000 0.894 255 Q CB -0.411 28.445 28.738 0.196 0.000 0.947 255 Q HN 0.534 nan 8.270 nan 0.000 0.480 256 Y N -0.290 120.157 120.300 0.245 0.000 2.511 256 Y HA 0.056 4.605 4.550 -0.001 0.000 0.279 256 Y C -0.203 175.675 175.900 -0.035 0.000 1.157 256 Y CA -0.708 57.431 58.100 0.066 0.000 1.300 256 Y CB 0.616 39.049 38.460 -0.045 0.000 1.052 256 Y HN 0.059 nan 8.280 nan 0.000 0.529 257 Y N 0.336 120.842 120.300 0.342 0.000 2.387 257 Y HA 0.334 4.883 4.550 -0.001 0.000 0.336 257 Y C 0.251 176.445 175.900 0.489 0.000 1.067 257 Y CA -1.031 57.286 58.100 0.361 0.000 1.114 257 Y CB 1.578 40.194 38.460 0.260 0.000 1.208 257 Y HN -0.177 nan 8.280 nan 0.000 0.458 258 T N -1.026 113.873 114.554 0.575 0.000 2.893 258 T HA 0.463 4.813 4.350 -0.001 0.000 0.293 258 T C -0.967 173.679 174.700 -0.091 0.000 1.027 258 T CA -0.849 61.388 62.100 0.228 0.000 0.988 258 T CB 1.083 69.994 68.868 0.072 0.000 1.043 258 T HN 0.805 nan 8.240 nan 0.000 0.461 259 c N 4.348 122.574 118.600 -0.623 0.000 2.350 259 c HA 0.602 5.171 4.570 -0.001 0.000 0.348 259 c C -0.313 173.363 174.090 -0.691 0.000 1.260 259 c CA -0.324 55.435 56.329 -0.951 0.000 1.966 259 c CB -0.804 40.992 42.510 -1.191 0.000 2.380 259 c HN 0.994 nan 8.230 nan 0.000 0.535 260 H N 4.085 122.961 119.070 -0.324 0.000 2.489 260 H HA 0.537 5.092 4.556 -0.001 0.000 0.343 260 H C -0.879 174.263 175.328 -0.309 0.000 1.086 260 H CA -0.374 55.499 56.048 -0.292 0.000 1.198 260 H CB 1.894 31.558 29.762 -0.163 0.000 1.490 260 H HN 0.514 nan 8.280 nan 0.000 0.504 261 V N 4.586 124.290 119.914 -0.351 0.000 2.444 261 V HA 0.218 4.338 4.120 -0.001 0.000 0.294 261 V C -1.010 174.871 176.094 -0.356 0.000 1.022 261 V CA -0.826 61.328 62.300 -0.244 0.000 0.850 261 V CB 0.797 32.509 31.823 -0.186 0.000 0.992 261 V HN 0.576 nan 8.190 nan 0.000 0.426 262 Y N 3.524 123.802 120.300 -0.037 0.000 2.364 262 Y HA 0.801 5.351 4.550 -0.001 0.000 0.340 262 Y C -0.006 175.899 175.900 0.008 0.000 0.975 262 Y CA -0.579 57.513 58.100 -0.014 0.000 1.089 262 Y CB 1.742 40.186 38.460 -0.028 0.000 1.192 262 Y HN 0.822 nan 8.280 nan 0.000 0.454 263 H N -0.073 119.012 119.070 0.024 0.000 3.042 263 H HA 0.161 4.716 4.556 -0.001 0.000 0.346 263 H C 0.449 175.781 175.328 0.007 0.000 1.294 263 H CA -0.643 55.385 56.048 -0.033 0.000 1.141 263 H CB 1.736 31.431 29.762 -0.112 0.000 1.872 263 H HN 0.683 nan 8.280 nan 0.000 0.541 264 Q N 1.879 121.375 119.800 -0.506 0.000 2.181 264 Q HA -0.069 4.271 4.340 -0.001 0.000 0.205 264 Q C 1.045 177.058 176.000 0.023 0.000 0.980 264 Q CA 1.920 57.583 55.803 -0.234 0.000 0.862 264 Q CB -0.280 28.263 28.738 -0.325 0.000 0.905 264 Q HN 0.806 nan 8.270 nan 0.000 0.429 265 G N -0.043 108.932 108.800 0.292 0.000 3.233 265 G HA2 0.225 4.185 3.960 -0.001 0.000 0.227 265 G HA3 0.225 4.185 3.960 -0.001 0.000 0.227 265 G C -0.031 174.980 174.900 0.185 0.000 1.175 265 G CA -0.311 44.963 45.100 0.290 0.000 0.781 265 G HN 0.180 nan 8.290 nan 0.000 0.542 266 L N 0.729 122.039 121.223 0.146 0.000 2.384 266 L HA 0.285 4.624 4.340 -0.001 0.000 0.261 266 L C -1.653 175.248 176.870 0.052 0.000 1.024 266 L CA -1.720 53.166 54.840 0.078 0.000 0.899 266 L CB 2.296 44.385 42.059 0.050 0.000 1.243 266 L HN -0.098 nan 8.230 nan 0.000 0.449 267 P HA -0.162 nan 4.420 nan 0.000 0.217 267 P C -0.288 177.029 177.300 0.028 0.000 1.151 267 P CA 1.417 64.538 63.100 0.035 0.000 0.849 267 P CB 0.320 32.038 31.700 0.031 0.000 0.787 268 E N -1.119 119.090 120.200 0.015 0.000 2.224 268 E HA 0.321 4.670 4.350 -0.001 0.000 0.265 268 E C -2.552 174.026 176.600 -0.036 0.000 0.878 268 E CA -2.607 53.794 56.400 0.002 0.000 0.759 268 E CB 1.279 30.980 29.700 0.002 0.000 1.164 268 E HN -0.017 nan 8.360 nan 0.000 0.414 269 P HA -0.059 nan 4.420 nan 0.000 0.266 269 P C -0.645 176.532 177.300 -0.204 0.000 1.193 269 P CA 0.306 63.260 63.100 -0.244 0.000 0.770 269 P CB 0.506 31.900 31.700 -0.510 0.000 0.836 270 L N 1.856 122.939 121.223 -0.234 0.000 2.350 270 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 270 L C 0.561 177.273 176.870 -0.263 0.000 1.099 270 L CA 0.115 54.844 54.840 -0.184 0.000 0.808 270 L CB 0.717 42.689 42.059 -0.145 0.000 1.149 270 L HN 0.300 nan 8.230 nan 0.000 0.442 271 T N 3.823 118.236 114.554 -0.236 0.000 2.840 271 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 271 T C -0.631 173.925 174.700 -0.240 0.000 0.991 271 T CA -0.432 61.450 62.100 -0.365 0.000 0.964 271 T CB 1.261 69.970 68.868 -0.264 0.000 0.954 271 T HN 0.130 nan 8.240 nan 0.000 0.438 272 L N 2.816 123.876 121.223 -0.272 0.000 2.354 272 L HA 0.740 5.080 4.340 -0.001 0.000 0.264 272 L C 0.156 177.005 176.870 -0.035 0.000 1.008 272 L CA -0.841 53.928 54.840 -0.118 0.000 0.819 272 L CB 1.904 43.911 42.059 -0.086 0.000 1.339 272 L HN 0.423 nan 8.230 nan 0.000 0.420 273 R N -0.474 120.081 120.500 0.091 0.000 2.837 273 R HA 0.402 4.741 4.340 -0.001 0.000 0.271 273 R C -1.382 175.102 176.300 0.307 0.000 0.993 273 R CA -0.798 55.445 56.100 0.238 0.000 0.931 273 R CB 2.004 32.419 30.300 0.191 0.000 1.206 273 R HN 0.612 nan 8.270 nan 0.000 0.474 274 W N 0.000 121.440 121.300 0.233 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.463 57.345 0.196 0.000 1.226 274 W CB 0.000 29.596 29.460 0.227 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535