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 1kj2_1_I 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 TLRWEPP 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 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.740 174.900 -0.267 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 2 P HA 0.560 nan 4.420 nan 0.000 0.279 2 P C -1.166 175.811 177.300 -0.537 0.000 1.276 2 P CA -0.157 62.791 63.100 -0.254 0.000 0.801 2 P CB 1.573 33.213 31.700 -0.100 0.000 1.127 3 H N -1.757 117.341 119.070 0.046 0.000 2.966 3 H HA 0.532 5.073 4.556 -0.025 0.000 0.330 3 H C -0.446 174.939 175.328 0.096 0.000 1.292 3 H CA -0.420 55.663 56.048 0.059 0.000 1.127 3 H CB 1.884 31.670 29.762 0.040 0.000 1.863 3 H HN 0.640 nan 8.280 nan 0.000 0.543 4 S N 0.587 116.442 115.700 0.258 0.000 2.615 4 S HA 0.531 4.986 4.470 -0.025 0.000 0.269 4 S C -1.957 172.797 174.600 0.256 0.000 1.161 4 S CA -0.876 57.475 58.200 0.251 0.000 0.817 4 S CB 2.260 65.624 63.200 0.274 0.000 1.131 4 S HN 0.401 nan 8.310 nan 0.000 0.467 5 L N 1.251 122.659 121.223 0.308 0.000 2.372 5 L HA 0.757 5.082 4.340 -0.025 0.000 0.274 5 L C -0.884 176.218 176.870 0.387 0.000 0.988 5 L CA -0.186 54.853 54.840 0.332 0.000 0.833 5 L CB 1.338 43.658 42.059 0.437 0.000 1.236 5 L HN 0.892 nan 8.230 nan 0.000 0.410 6 R N 4.225 124.914 120.500 0.315 0.000 2.621 6 R HA 0.524 4.849 4.340 -0.025 0.000 0.284 6 R C -1.776 174.694 176.300 0.284 0.000 0.998 6 R CA -0.695 55.638 56.100 0.388 0.000 0.895 6 R CB 2.166 32.724 30.300 0.430 0.000 1.195 6 R HN 0.485 nan 8.270 nan 0.000 0.450 7 Y N 1.820 122.384 120.300 0.440 0.000 2.328 7 Y HA 0.382 4.919 4.550 -0.021 0.000 0.337 7 Y C -0.532 175.549 175.900 0.301 0.000 0.966 7 Y CA -0.661 57.677 58.100 0.397 0.000 1.136 7 Y CB 1.100 39.715 38.460 0.258 0.000 1.170 7 Y HN 0.406 nan 8.280 nan 0.000 0.470 8 F N 3.495 123.589 119.950 0.240 0.000 2.335 8 F HA 0.433 4.946 4.527 -0.025 0.000 0.365 8 F C -0.127 175.704 175.800 0.052 0.000 1.122 8 F CA -1.089 56.997 58.000 0.144 0.000 1.151 8 F CB 0.378 39.503 39.000 0.207 0.000 1.282 8 F HN 0.091 nan 8.300 nan 0.000 0.513 9 V N 2.402 122.345 119.914 0.049 0.000 2.612 9 V HA 0.674 4.779 4.120 -0.025 0.000 0.301 9 V C 0.072 176.046 176.094 -0.200 0.000 1.046 9 V CA -0.473 61.766 62.300 -0.100 0.000 0.946 9 V CB 2.000 33.764 31.823 -0.097 0.000 1.003 9 V HN 0.684 nan 8.190 nan 0.000 0.459 10 T N 2.847 117.226 114.554 -0.292 0.000 3.172 10 T HA 0.665 5.000 4.350 -0.025 0.000 0.320 10 T C -0.726 173.861 174.700 -0.188 0.000 1.085 10 T CA -0.257 61.712 62.100 -0.220 0.000 1.052 10 T CB 1.549 70.356 68.868 -0.101 0.000 1.107 10 T HN 1.015 nan 8.240 nan 0.000 0.458 11 A N 2.485 125.231 122.820 -0.124 0.000 2.331 11 A HA 0.887 5.192 4.320 -0.025 0.000 0.320 11 A C -0.857 176.772 177.584 0.075 0.000 1.138 11 A CA -0.783 51.291 52.037 0.062 0.000 0.790 11 A CB 1.411 20.460 19.000 0.082 0.000 1.206 11 A HN 0.814 nan 8.150 nan 0.000 0.470 12 V N 3.506 123.482 119.914 0.103 0.000 2.567 12 V HA 0.627 4.732 4.120 -0.025 0.000 0.298 12 V C -0.024 176.134 176.094 0.106 0.000 1.047 12 V CA 0.089 62.447 62.300 0.096 0.000 0.880 12 V CB 1.788 33.643 31.823 0.052 0.000 1.009 12 V HN 1.404 nan 8.190 nan 0.000 0.429 13 S N 7.567 123.345 115.700 0.130 0.000 2.617 13 S HA 0.769 5.224 4.470 -0.025 0.000 0.269 13 S C -0.058 174.597 174.600 0.091 0.000 1.292 13 S CA -0.636 57.636 58.200 0.120 0.000 1.010 13 S CB 1.657 64.949 63.200 0.153 0.000 0.944 13 S HN 0.896 nan 8.310 nan 0.000 0.536 14 R N 0.116 120.660 120.500 0.073 0.000 3.315 14 R HA 0.593 4.918 4.340 -0.025 0.000 0.239 14 R C -2.629 173.701 176.300 0.050 0.000 1.532 14 R CA -2.231 53.898 56.100 0.049 0.000 1.033 14 R CB -0.176 30.145 30.300 0.035 0.000 1.586 14 R HN 0.499 nan 8.270 nan 0.000 0.512 15 P HA -0.052 nan 4.420 nan 0.000 0.267 15 P C 0.009 177.333 177.300 0.040 0.000 1.201 15 P CA 0.216 63.336 63.100 0.035 0.000 0.775 15 P CB 0.106 31.820 31.700 0.023 0.000 0.854 16 G N 1.331 110.155 108.800 0.041 0.000 2.905 16 G HA2 0.008 3.953 3.960 -0.025 0.000 0.233 16 G HA3 0.008 3.953 3.960 -0.025 0.000 0.233 16 G C 0.641 175.561 174.900 0.033 0.000 1.243 16 G CA -0.085 45.038 45.100 0.039 0.000 0.856 16 G HN 0.597 nan 8.290 nan 0.000 0.594 17 L N -0.805 120.437 121.223 0.032 0.000 5.360 17 L HA -0.159 4.166 4.340 -0.025 0.000 0.435 17 L C 1.785 178.672 176.870 0.029 0.000 0.974 17 L CA 2.410 57.267 54.840 0.027 0.000 1.285 17 L CB -1.529 40.543 42.059 0.022 0.000 1.652 17 L HN 1.173 nan 8.230 nan 0.000 0.666 18 G N -0.691 108.129 108.800 0.033 0.000 2.537 18 G HA2 0.495 4.440 3.960 -0.025 0.000 0.273 18 G HA3 0.495 4.440 3.960 -0.025 0.000 0.273 18 G C -0.202 174.723 174.900 0.042 0.000 1.189 18 G CA -0.447 44.674 45.100 0.034 0.000 0.881 18 G HN 0.084 nan 8.290 nan 0.000 0.535 19 E N 0.376 120.603 120.200 0.045 0.000 2.242 19 E HA 0.342 4.677 4.350 -0.025 0.000 0.275 19 E C -1.991 174.652 176.600 0.071 0.000 1.002 19 E CA -1.574 54.860 56.400 0.057 0.000 0.841 19 E CB 1.345 31.078 29.700 0.055 0.000 1.109 19 E HN 0.186 nan 8.360 nan 0.000 0.394 20 P HA 0.115 nan 4.420 nan 0.000 0.271 20 P C -0.332 177.045 177.300 0.128 0.000 1.233 20 P CA -0.127 63.040 63.100 0.111 0.000 0.789 20 P CB 0.593 32.375 31.700 0.136 0.000 0.951 21 R N 1.590 122.164 120.500 0.123 0.000 2.265 21 R HA 0.337 4.663 4.340 -0.025 0.000 0.319 21 R C -1.383 175.032 176.300 0.192 0.000 1.006 21 R CA -0.534 55.638 56.100 0.120 0.000 0.880 21 R CB 0.228 30.561 30.300 0.056 0.000 1.077 21 R HN 0.445 nan 8.270 nan 0.000 0.454 22 Y N 4.954 125.316 120.300 0.104 0.000 2.352 22 Y HA 0.439 4.976 4.550 -0.021 0.000 0.339 22 Y C -0.924 175.088 175.900 0.188 0.000 0.992 22 Y CA -0.792 57.404 58.100 0.161 0.000 1.100 22 Y CB 1.480 40.098 38.460 0.263 0.000 1.192 22 Y HN 0.544 nan 8.280 nan 0.000 0.458 23 M N 5.388 124.620 119.600 -0.613 0.000 2.267 23 M HA 0.350 4.815 4.480 -0.025 0.000 0.289 23 M C -1.484 174.558 176.300 -0.430 0.000 1.043 23 M CA -0.418 54.664 55.300 -0.365 0.000 0.928 23 M CB 2.337 34.822 32.600 -0.191 0.000 1.613 23 M HN 0.633 nan 8.290 nan 0.000 0.450 24 E N 2.494 122.598 120.200 -0.159 0.000 2.199 24 E HA 0.633 4.969 4.350 -0.025 0.000 0.265 24 E C -1.499 175.091 176.600 -0.017 0.000 0.882 24 E CA -0.688 55.699 56.400 -0.022 0.000 0.759 24 E CB 3.122 32.905 29.700 0.139 0.000 1.148 24 E HN 0.325 nan 8.360 nan 0.000 0.412 25 V N 2.079 122.021 119.914 0.046 0.000 2.623 25 V HA 0.561 4.666 4.120 -0.025 0.000 0.304 25 V C 0.114 176.108 176.094 -0.166 0.000 1.054 25 V CA -0.750 61.466 62.300 -0.141 0.000 0.882 25 V CB 2.025 33.746 31.823 -0.170 0.000 1.002 25 V HN 0.756 nan 8.190 nan 0.000 0.424 26 G N 3.122 111.633 108.800 -0.482 0.000 2.400 26 G HA2 0.699 4.644 3.960 -0.025 0.000 0.333 26 G HA3 0.699 4.644 3.960 -0.025 0.000 0.333 26 G C -1.742 172.894 174.900 -0.439 0.000 1.143 26 G CA -0.350 44.349 45.100 -0.668 0.000 0.914 26 G HN 0.485 nan 8.290 nan 0.000 0.480 27 Y N 0.055 120.453 120.300 0.163 0.000 2.477 27 Y HA 0.499 5.034 4.550 -0.025 0.000 0.347 27 Y C -0.218 175.815 175.900 0.221 0.000 0.981 27 Y CA -0.892 57.375 58.100 0.279 0.000 1.033 27 Y CB 2.903 41.391 38.460 0.048 0.000 1.245 27 Y HN 0.343 nan 8.280 nan 0.000 0.455 28 V N 3.276 123.329 119.914 0.231 0.000 2.350 28 V HA 0.226 4.331 4.120 -0.025 0.000 0.285 28 V C -0.531 175.668 176.094 0.174 0.000 1.014 28 V CA -0.949 61.368 62.300 0.028 0.000 0.831 28 V CB 1.060 32.756 31.823 -0.211 0.000 1.000 28 V HN 0.929 nan 8.190 nan 0.000 0.433 29 D N 4.240 124.754 120.400 0.189 0.000 2.689 29 D HA -0.189 4.436 4.640 -0.025 0.000 0.237 29 D C 0.600 176.992 176.300 0.152 0.000 1.148 29 D CA 1.354 55.462 54.000 0.180 0.000 0.656 29 D CB -0.511 40.421 40.800 0.220 0.000 1.050 29 D HN 0.998 nan 8.370 nan 0.000 0.426 30 D N -2.504 117.967 120.400 0.118 0.000 2.792 30 D HA -0.154 4.472 4.640 -0.025 0.000 0.192 30 D C -0.164 176.267 176.300 0.217 0.000 1.007 30 D CA 1.866 55.880 54.000 0.022 0.000 1.020 30 D CB -0.994 39.795 40.800 -0.018 0.000 1.089 30 D HN 0.379 nan 8.370 nan 0.000 0.438 31 T N 0.747 115.526 114.554 0.375 0.000 2.770 31 T HA 0.342 4.677 4.350 -0.025 0.000 0.283 31 T C -0.055 174.918 174.700 0.456 0.000 0.988 31 T CA -0.637 61.730 62.100 0.445 0.000 0.957 31 T CB 2.153 71.267 68.868 0.410 0.000 0.930 31 T HN 0.119 nan 8.240 nan 0.000 0.443 32 E N 2.145 122.521 120.200 0.293 0.000 2.414 32 E HA 0.110 4.446 4.350 -0.025 0.000 0.263 32 E C -0.144 176.493 176.600 0.062 0.000 1.000 32 E CA 0.040 56.349 56.400 -0.152 0.000 0.914 32 E CB 0.291 29.803 29.700 -0.313 0.000 0.948 32 E HN 0.696 nan 8.360 nan 0.000 0.444 33 F N 2.703 122.484 119.950 -0.282 0.000 2.925 33 F HA 0.263 4.775 4.527 -0.025 0.000 0.355 33 F C -0.955 174.710 175.800 -0.225 0.000 1.073 33 F CA -0.444 57.375 58.000 -0.303 0.000 1.127 33 F CB 0.163 38.946 39.000 -0.363 0.000 1.123 33 F HN 0.132 nan 8.300 nan 0.000 0.551 34 V N -0.581 118.905 119.914 -0.714 0.000 3.077 34 V HA 0.717 4.822 4.120 -0.025 0.000 0.299 34 V C -1.012 174.784 176.094 -0.496 0.000 1.276 34 V CA -1.173 60.835 62.300 -0.487 0.000 0.993 34 V CB 1.766 33.314 31.823 -0.457 0.000 1.076 34 V HN 0.541 nan 8.190 nan 0.000 0.434 35 R N 2.443 122.681 120.500 -0.437 0.000 2.707 35 R HA 0.814 5.139 4.340 -0.025 0.000 0.272 35 R C -2.565 173.472 176.300 -0.437 0.000 1.011 35 R CA -0.650 55.201 56.100 -0.414 0.000 0.893 35 R CB 2.601 32.722 30.300 -0.297 0.000 1.233 35 R HN 0.932 nan 8.270 nan 0.000 0.464 36 F N 2.621 122.293 119.950 -0.463 0.000 2.573 36 F HA 0.412 4.926 4.527 -0.021 0.000 0.316 36 F C -1.678 174.027 175.800 -0.158 0.000 1.148 36 F CA -0.563 57.265 58.000 -0.287 0.000 0.940 36 F CB 1.960 40.849 39.000 -0.184 0.000 1.214 36 F HN 0.494 nan 8.300 nan 0.000 0.448 37 D N 2.877 122.807 120.400 -0.784 0.000 2.696 37 D HA 0.176 4.801 4.640 -0.025 0.000 0.251 37 D C 0.569 176.522 176.300 -0.578 0.000 1.188 37 D CA 0.026 53.736 54.000 -0.484 0.000 0.876 37 D CB 2.255 42.879 40.800 -0.293 0.000 1.334 37 D HN 0.542 nan 8.370 nan 0.000 0.540 38 S N 2.485 118.030 115.700 -0.257 0.000 2.442 38 S HA -0.142 4.314 4.470 -0.025 0.000 0.236 38 S C 0.964 175.514 174.600 -0.083 0.000 1.007 38 S CA 0.900 59.056 58.200 -0.074 0.000 0.965 38 S CB 0.133 63.446 63.200 0.188 0.000 0.773 38 S HN 0.421 nan 8.310 nan 0.000 0.504 39 D N 2.063 122.401 120.400 -0.102 0.000 2.213 39 D HA 0.287 4.912 4.640 -0.025 0.000 0.205 39 D C 0.970 177.214 176.300 -0.092 0.000 0.961 39 D CA 0.832 54.788 54.000 -0.073 0.000 0.853 39 D CB -0.333 40.433 40.800 -0.057 0.000 0.967 39 D HN 0.583 nan 8.370 nan 0.000 0.496 40 A N 1.163 123.899 122.820 -0.140 0.000 2.477 40 A HA 0.127 4.432 4.320 -0.025 0.000 0.246 40 A C 0.443 177.961 177.584 -0.110 0.000 1.078 40 A CA -0.134 51.827 52.037 -0.127 0.000 0.770 40 A CB 0.456 19.359 19.000 -0.162 0.000 1.011 40 A HN -0.122 nan 8.150 nan 0.000 0.494 41 E N 1.518 121.673 120.200 -0.075 0.000 2.398 41 E HA 0.169 4.505 4.350 -0.025 0.000 0.263 41 E C 0.408 176.975 176.600 -0.055 0.000 1.046 41 E CA 0.789 57.157 56.400 -0.053 0.000 0.908 41 E CB 0.145 29.824 29.700 -0.035 0.000 0.963 41 E HN 0.774 nan 8.360 nan 0.000 0.431 42 N N 2.349 121.030 118.700 -0.032 0.000 2.699 42 N HA -0.124 4.601 4.740 -0.025 0.000 0.257 42 N C -2.668 172.823 175.510 -0.032 0.000 1.077 42 N CA 0.344 53.386 53.050 -0.013 0.000 0.702 42 N CB -0.611 37.867 38.487 -0.014 0.000 0.886 42 N HN 0.281 nan 8.380 nan 0.000 0.549 43 P HA 0.142 nan 4.420 nan 0.000 0.264 43 P C -0.024 177.329 177.300 0.089 0.000 1.236 43 P CA 0.282 63.286 63.100 -0.161 0.000 0.811 43 P CB 0.564 32.124 31.700 -0.234 0.000 0.840 44 R N 2.302 122.849 120.500 0.077 0.000 3.029 44 R HA 0.449 4.774 4.340 -0.025 0.000 0.239 44 R C -0.920 175.631 176.300 0.418 0.000 1.351 44 R CA -0.916 55.347 56.100 0.271 0.000 1.052 44 R CB 0.968 31.346 30.300 0.130 0.000 1.354 44 R HN 0.255 nan 8.270 nan 0.000 0.499 45 Y N 1.974 122.469 120.300 0.326 0.000 2.593 45 Y HA 0.172 4.709 4.550 -0.021 0.000 0.331 45 Y C -0.147 175.892 175.900 0.232 0.000 0.986 45 Y CA -0.345 57.988 58.100 0.388 0.000 1.262 45 Y CB 0.631 39.358 38.460 0.446 0.000 1.098 45 Y HN 0.207 nan 8.280 nan 0.000 0.506 46 E N 6.378 126.576 120.200 -0.003 0.000 2.313 46 E HA 0.280 4.615 4.350 -0.025 0.000 0.272 46 E C -2.605 173.852 176.600 -0.237 0.000 1.038 46 E CA -2.142 54.117 56.400 -0.235 0.000 0.863 46 E CB 0.620 30.189 29.700 -0.219 0.000 1.060 46 E HN 0.353 nan 8.360 nan 0.000 0.402 47 P HA 0.241 nan 4.420 nan 0.000 0.278 47 P C 0.031 177.222 177.300 -0.181 0.000 1.238 47 P CA -0.399 62.606 63.100 -0.158 0.000 0.794 47 P CB 1.008 32.584 31.700 -0.207 0.000 0.955 48 R N 0.635 121.032 120.500 -0.171 0.000 2.565 48 R HA 0.522 4.847 4.340 -0.025 0.000 0.347 48 R C -0.111 176.081 176.300 -0.179 0.000 1.010 48 R CA -0.298 55.693 56.100 -0.182 0.000 1.126 48 R CB 0.599 30.775 30.300 -0.206 0.000 1.331 48 R HN 0.556 nan 8.270 nan 0.000 0.552 49 A N 0.697 123.361 122.820 -0.261 0.000 2.437 49 A HA 0.399 4.704 4.320 -0.025 0.000 0.293 49 A C 0.747 178.092 177.584 -0.398 0.000 1.038 49 A CA -0.674 51.133 52.037 -0.384 0.000 0.708 49 A CB 1.739 20.289 19.000 -0.750 0.000 1.251 49 A HN 0.067 nan 8.150 nan 0.000 0.409 50 R N 2.314 122.702 120.500 -0.187 0.000 2.153 50 R HA -0.177 4.148 4.340 -0.025 0.000 0.252 50 R C 1.501 177.807 176.300 0.010 0.000 1.158 50 R CA 3.155 59.222 56.100 -0.055 0.000 0.975 50 R CB -0.335 29.986 30.300 0.035 0.000 0.871 50 R HN 0.960 nan 8.270 nan 0.000 0.450 51 W N -1.672 119.687 121.300 0.098 0.000 2.825 51 W HA 0.064 4.709 4.660 -0.025 0.000 0.243 51 W C 0.666 177.289 176.519 0.174 0.000 1.293 51 W CA -0.147 57.264 57.345 0.111 0.000 1.403 51 W CB -0.575 28.935 29.460 0.083 0.000 1.134 51 W HN 0.047 nan 8.180 nan 0.000 0.666 52 M N 1.474 120.993 119.600 -0.134 0.000 2.595 52 M HA 0.010 4.476 4.480 -0.025 0.000 0.248 52 M C 1.361 177.876 176.300 0.358 0.000 1.119 52 M CA 0.702 56.060 55.300 0.096 0.000 1.079 52 M CB -0.792 31.834 32.600 0.044 0.000 1.472 52 M HN 0.135 nan 8.290 nan 0.000 0.501 53 E N -0.208 120.134 120.200 0.237 0.000 2.347 53 E HA -0.147 4.188 4.350 -0.025 0.000 0.196 53 E C 1.471 178.232 176.600 0.269 0.000 1.008 53 E CA 0.454 57.003 56.400 0.249 0.000 0.852 53 E CB 0.014 29.780 29.700 0.111 0.000 0.783 53 E HN 0.600 nan 8.360 nan 0.000 0.505 54 Q N 0.684 120.629 119.800 0.242 0.000 2.500 54 Q HA -0.058 4.267 4.340 -0.025 0.000 0.213 54 Q C 0.095 176.195 176.000 0.166 0.000 0.974 54 Q CA 0.530 56.447 55.803 0.189 0.000 0.918 54 Q CB 0.164 29.012 28.738 0.183 0.000 0.980 54 Q HN 0.162 nan 8.270 nan 0.000 0.505 55 E N 0.740 121.055 120.200 0.192 0.000 2.331 55 E HA 0.223 4.558 4.350 -0.025 0.000 0.272 55 E C 0.217 176.965 176.600 0.247 0.000 1.036 55 E CA -0.088 56.343 56.400 0.051 0.000 0.864 55 E CB 1.028 30.447 29.700 -0.468 0.000 1.035 55 E HN 0.191 nan 8.360 nan 0.000 0.408 56 G N 2.714 111.626 108.800 0.187 0.000 2.684 56 G HA2 0.072 4.017 3.960 -0.025 0.000 0.255 56 G HA3 0.072 4.017 3.960 -0.025 0.000 0.255 56 G C -1.337 173.783 174.900 0.368 0.000 1.219 56 G CA -0.774 44.470 45.100 0.240 0.000 0.901 56 G HN 0.347 nan 8.290 nan 0.000 0.548 57 P HA -0.075 nan 4.420 nan 0.000 0.226 57 P C 0.952 178.446 177.300 0.323 0.000 1.153 57 P CA 1.254 64.584 63.100 0.383 0.000 0.777 57 P CB 0.261 32.095 31.700 0.223 0.000 0.794 58 E N -0.523 119.811 120.200 0.224 0.000 2.046 58 E HA -0.221 4.114 4.350 -0.025 0.000 0.190 58 E C 2.255 178.915 176.600 0.099 0.000 0.982 58 E CA 0.735 57.220 56.400 0.142 0.000 0.800 58 E CB -1.698 28.069 29.700 0.112 0.000 0.756 58 E HN 0.173 nan 8.360 nan 0.000 0.449 59 Y N 0.751 121.013 120.300 -0.063 0.000 2.102 59 Y HA -0.294 4.243 4.550 -0.021 0.000 0.280 59 Y C 1.615 177.330 175.900 -0.309 0.000 1.178 59 Y CA 2.074 60.017 58.100 -0.262 0.000 1.146 59 Y CB -0.388 37.811 38.460 -0.436 0.000 0.968 59 Y HN 0.079 nan 8.280 nan 0.000 0.504 60 W N 0.499 121.916 121.300 0.195 0.000 2.402 60 W HA -0.064 4.581 4.660 -0.025 0.000 0.286 60 W C 2.392 178.896 176.519 -0.025 0.000 1.221 60 W CA 1.236 58.639 57.345 0.096 0.000 1.257 60 W CB -0.502 29.078 29.460 0.202 0.000 1.120 60 W HN 0.087 nan 8.180 nan 0.000 0.551 61 E N 0.592 120.892 120.200 0.168 0.000 2.017 61 E HA -0.202 4.133 4.350 -0.025 0.000 0.193 61 E C 2.219 178.786 176.600 -0.055 0.000 0.997 61 E CA 1.540 57.984 56.400 0.074 0.000 0.804 61 E CB -0.179 29.560 29.700 0.064 0.000 0.757 61 E HN 0.217 nan 8.360 nan 0.000 0.448 62 R N 0.440 120.856 120.500 -0.140 0.000 2.105 62 R HA -0.142 4.184 4.340 -0.025 0.000 0.239 62 R C 2.102 178.176 176.300 -0.378 0.000 1.135 62 R CA 1.157 57.115 56.100 -0.236 0.000 0.967 62 R CB -0.133 30.017 30.300 -0.251 0.000 0.861 62 R HN 0.147 nan 8.270 nan 0.000 0.442 63 E N -0.145 119.719 120.200 -0.560 0.000 2.158 63 E HA -0.049 4.286 4.350 -0.025 0.000 0.191 63 E C 1.938 178.127 176.600 -0.685 0.000 0.982 63 E CA 1.055 56.955 56.400 -0.834 0.000 0.823 63 E CB -0.186 28.712 29.700 -1.337 0.000 0.766 63 E HN 0.260 nan 8.360 nan 0.000 0.468 64 T N 1.539 115.911 114.554 -0.303 0.000 2.821 64 T HA -0.190 4.145 4.350 -0.025 0.000 0.267 64 T C 1.945 176.568 174.700 -0.128 0.000 1.046 64 T CA 1.654 63.729 62.100 -0.042 0.000 1.139 64 T CB -0.056 68.909 68.868 0.161 0.000 0.871 64 T HN 0.221 nan 8.240 nan 0.000 0.454 65 Q N 1.583 121.295 119.800 -0.147 0.000 2.020 65 Q HA -0.105 4.220 4.340 -0.025 0.000 0.202 65 Q C 2.284 178.168 176.000 -0.194 0.000 0.982 65 Q CA 1.714 57.437 55.803 -0.133 0.000 0.838 65 Q CB -0.213 28.455 28.738 -0.117 0.000 0.899 65 Q HN 0.397 nan 8.270 nan 0.000 0.423 66 K N -0.275 119.968 120.400 -0.261 0.000 2.074 66 K HA -0.235 4.070 4.320 -0.025 0.000 0.209 66 K C 1.961 178.393 176.600 -0.280 0.000 1.048 66 K CA 1.509 57.632 56.287 -0.273 0.000 0.926 66 K CB -0.427 31.872 32.500 -0.334 0.000 0.713 66 K HN 0.344 nan 8.250 nan 0.000 0.444 67 A N 1.834 124.437 122.820 -0.362 0.000 1.877 67 A HA -0.174 4.131 4.320 -0.025 0.000 0.216 67 A C 1.915 179.267 177.584 -0.388 0.000 1.186 67 A CA 1.681 53.461 52.037 -0.428 0.000 0.620 67 A CB -0.411 18.027 19.000 -0.937 0.000 0.822 67 A HN 0.268 nan 8.150 nan 0.000 0.443 68 K N -0.428 119.798 120.400 -0.291 0.000 2.113 68 K HA -0.172 4.133 4.320 -0.025 0.000 0.208 68 K C 2.038 178.538 176.600 -0.168 0.000 1.047 68 K CA 1.455 57.664 56.287 -0.130 0.000 0.928 68 K CB -0.976 31.491 32.500 -0.055 0.000 0.716 68 K HN 0.508 nan 8.250 nan 0.000 0.446 69 G N 1.794 110.477 108.800 -0.195 0.000 2.424 69 G HA2 -0.239 3.706 3.960 -0.025 0.000 0.214 69 G HA3 -0.239 3.706 3.960 -0.025 0.000 0.214 69 G C 1.424 176.169 174.900 -0.258 0.000 1.202 69 G CA 0.365 45.348 45.100 -0.196 0.000 0.793 69 G HN 0.233 nan 8.290 nan 0.000 0.534 70 N N 0.678 119.208 118.700 -0.283 0.000 2.132 70 N HA -0.143 4.583 4.740 -0.025 0.000 0.191 70 N C 2.019 177.208 175.510 -0.536 0.000 1.015 70 N CA 1.420 54.279 53.050 -0.319 0.000 0.864 70 N CB -0.376 38.063 38.487 -0.081 0.000 1.006 70 N HN 0.651 nan 8.380 nan 0.000 0.430 71 E N 0.924 120.659 120.200 -0.774 0.000 2.038 71 E HA -0.224 4.111 4.350 -0.025 0.000 0.195 71 E C 1.727 178.137 176.600 -0.318 0.000 1.000 71 E CA 1.193 57.096 56.400 -0.829 0.000 0.803 71 E CB 0.011 29.450 29.700 -0.436 0.000 0.750 71 E HN 0.442 nan 8.360 nan 0.000 0.448 72 Q N 0.100 119.762 119.800 -0.229 0.000 2.061 72 Q HA -0.188 4.137 4.340 -0.025 0.000 0.204 72 Q C 2.426 178.330 176.000 -0.161 0.000 0.984 72 Q CA 1.634 57.350 55.803 -0.144 0.000 0.846 72 Q CB -0.318 28.343 28.738 -0.129 0.000 0.902 72 Q HN 0.205 nan 8.270 nan 0.000 0.421 73 S N -0.091 115.458 115.700 -0.251 0.000 2.374 73 S HA -0.161 4.294 4.470 -0.025 0.000 0.227 73 S C 1.587 175.994 174.600 -0.321 0.000 1.037 73 S CA 1.181 59.186 58.200 -0.326 0.000 1.024 73 S CB -0.158 62.759 63.200 -0.472 0.000 0.861 73 S HN 0.311 nan 8.310 nan 0.000 0.456 74 F N 1.277 121.160 119.950 -0.110 0.000 2.367 74 F HA 0.312 4.828 4.527 -0.019 0.000 0.298 74 F C 2.475 178.260 175.800 -0.026 0.000 1.094 74 F CA 0.430 58.412 58.000 -0.029 0.000 1.409 74 F CB -0.410 38.623 39.000 0.055 0.000 1.064 74 F HN 0.098 nan 8.300 nan 0.000 0.528 75 R N -0.254 120.307 120.500 0.102 0.000 2.127 75 R HA -0.123 4.202 4.340 -0.025 0.000 0.238 75 R C 2.085 178.402 176.300 0.030 0.000 1.134 75 R CA 1.112 57.253 56.100 0.068 0.000 0.975 75 R CB -0.395 29.920 30.300 0.025 0.000 0.865 75 R HN 0.155 nan 8.270 nan 0.000 0.447 76 V N 0.700 120.607 119.914 -0.011 0.000 2.346 76 V HA -0.187 3.918 4.120 -0.025 0.000 0.244 76 V C 1.524 177.581 176.094 -0.062 0.000 1.037 76 V CA 1.682 63.955 62.300 -0.045 0.000 1.029 76 V CB -0.266 31.510 31.823 -0.078 0.000 0.663 76 V HN 0.273 nan 8.190 nan 0.000 0.454 77 D N 0.255 120.626 120.400 -0.048 0.000 2.123 77 D HA -0.165 4.460 4.640 -0.025 0.000 0.196 77 D C 2.152 178.373 176.300 -0.133 0.000 0.992 77 D CA 1.269 55.215 54.000 -0.091 0.000 0.833 77 D CB -0.210 40.631 40.800 0.068 0.000 0.954 77 D HN 0.322 nan 8.370 nan 0.000 0.455 78 L N 0.559 121.771 121.223 -0.018 0.000 1.956 78 L HA -0.209 4.116 4.340 -0.025 0.000 0.216 78 L C 2.730 179.548 176.870 -0.085 0.000 1.073 78 L CA 1.444 56.271 54.840 -0.022 0.000 0.762 78 L CB -0.422 41.684 42.059 0.079 0.000 0.889 78 L HN -0.040 nan 8.230 nan 0.000 0.433 79 R N -0.701 119.769 120.500 -0.050 0.000 2.119 79 R HA -0.179 4.146 4.340 -0.025 0.000 0.246 79 R C 2.253 178.493 176.300 -0.100 0.000 1.146 79 R CA 2.020 58.089 56.100 -0.052 0.000 0.962 79 R CB -0.865 29.419 30.300 -0.027 0.000 0.863 79 R HN 0.431 nan 8.270 nan 0.000 0.442 80 T N 1.762 116.216 114.554 -0.166 0.000 2.607 80 T HA -0.149 4.186 4.350 -0.025 0.000 0.267 80 T C 1.914 176.369 174.700 -0.408 0.000 1.049 80 T CA 1.416 63.365 62.100 -0.252 0.000 1.162 80 T CB -0.260 68.385 68.868 -0.372 0.000 0.863 80 T HN 0.157 nan 8.240 nan 0.000 0.424 81 L N 0.507 121.382 121.223 -0.580 0.000 2.083 81 L HA -0.050 4.275 4.340 -0.025 0.000 0.209 81 L C 2.526 179.299 176.870 -0.162 0.000 1.083 81 L CA 0.928 55.413 54.840 -0.591 0.000 0.752 81 L CB -0.701 40.846 42.059 -0.854 0.000 0.899 81 L HN 0.254 nan 8.230 nan 0.000 0.433 82 L N -0.225 120.931 121.223 -0.112 0.000 2.189 82 L HA -0.205 4.121 4.340 -0.025 0.000 0.214 82 L C 2.428 179.327 176.870 0.047 0.000 1.097 82 L CA 1.385 56.215 54.840 -0.017 0.000 0.764 82 L CB -0.817 41.223 42.059 -0.031 0.000 0.900 82 L HN 0.381 nan 8.230 nan 0.000 0.436 83 G N -2.130 106.700 108.800 0.050 0.000 2.492 83 G HA2 -0.197 3.748 3.960 -0.025 0.000 0.214 83 G HA3 -0.197 3.748 3.960 -0.025 0.000 0.214 83 G C 1.175 176.155 174.900 0.132 0.000 1.147 83 G CA -0.073 45.084 45.100 0.096 0.000 0.809 83 G HN 0.186 nan 8.290 nan 0.000 0.533 84 Y N -0.065 120.116 120.300 -0.199 0.000 2.274 84 Y HA 0.008 4.543 4.550 -0.025 0.000 0.290 84 Y C 1.736 177.396 175.900 -0.400 0.000 1.145 84 Y CA 0.282 58.165 58.100 -0.360 0.000 1.203 84 Y CB -0.218 37.893 38.460 -0.581 0.000 0.984 84 Y HN 0.296 nan 8.280 nan 0.000 0.533 85 Y N -0.922 119.497 120.300 0.197 0.000 2.481 85 Y HA 0.204 4.740 4.550 -0.024 0.000 0.247 85 Y C 0.489 176.446 175.900 0.097 0.000 1.151 85 Y CA -0.869 57.320 58.100 0.148 0.000 1.238 85 Y CB -0.394 38.184 38.460 0.196 0.000 1.179 85 Y HN 0.041 nan 8.280 nan 0.000 0.524 86 N N 1.352 120.159 118.700 0.178 0.000 2.721 86 N HA -0.222 4.504 4.740 -0.025 0.000 0.249 86 N C -0.572 175.012 175.510 0.123 0.000 1.072 86 N CA 0.852 53.972 53.050 0.117 0.000 0.710 86 N CB -1.250 37.292 38.487 0.091 0.000 0.993 86 N HN 0.567 nan 8.380 nan 0.000 0.547 87 Q N 0.119 120.001 119.800 0.137 0.000 2.317 87 Q HA 0.427 4.753 4.340 -0.025 0.000 0.229 87 Q C 0.863 176.911 176.000 0.081 0.000 0.984 87 Q CA -0.376 55.494 55.803 0.112 0.000 0.911 87 Q CB 0.847 29.620 28.738 0.059 0.000 1.217 87 Q HN 0.335 nan 8.270 nan 0.000 0.501 88 S N -0.044 115.715 115.700 0.098 0.000 2.655 88 S HA 0.136 4.591 4.470 -0.025 0.000 0.265 88 S C 0.457 175.109 174.600 0.086 0.000 1.240 88 S CA -0.397 57.853 58.200 0.083 0.000 0.986 88 S CB 0.880 64.130 63.200 0.083 0.000 0.985 88 S HN 0.604 nan 8.310 nan 0.000 0.562 89 K N 0.701 121.143 120.400 0.071 0.000 2.361 89 K HA 0.156 4.461 4.320 -0.025 0.000 0.196 89 K C 2.091 178.741 176.600 0.083 0.000 1.039 89 K CA 0.636 56.965 56.287 0.071 0.000 1.001 89 K CB -0.480 32.050 32.500 0.050 0.000 0.795 89 K HN 0.757 nan 8.250 nan 0.000 0.495 90 G N 1.717 110.564 108.800 0.079 0.000 2.414 90 G HA2 -0.143 3.802 3.960 -0.025 0.000 0.215 90 G HA3 -0.143 3.802 3.960 -0.025 0.000 0.215 90 G C 0.952 175.903 174.900 0.086 0.000 1.188 90 G CA 0.673 45.815 45.100 0.070 0.000 0.783 90 G HN 0.384 nan 8.290 nan 0.000 0.537 91 G N -0.553 108.315 108.800 0.115 0.000 2.641 91 G HA2 0.269 4.214 3.960 -0.025 0.000 0.310 91 G HA3 0.269 4.214 3.960 -0.025 0.000 0.310 91 G C 0.095 175.073 174.900 0.130 0.000 1.291 91 G CA 0.813 45.982 45.100 0.116 0.000 1.133 91 G HN 0.966 nan 8.290 nan 0.000 0.660 92 S N -1.116 114.603 115.700 0.031 0.000 2.779 92 S HA 0.493 4.948 4.470 -0.025 0.000 0.293 92 S C -0.675 173.850 174.600 -0.126 0.000 1.150 92 S CA -0.805 57.413 58.200 0.029 0.000 1.057 92 S CB 0.390 63.581 63.200 -0.014 0.000 1.021 92 S HN 0.633 nan 8.310 nan 0.000 0.485 93 H N 1.924 121.030 119.070 0.061 0.000 2.737 93 H HA 0.579 5.120 4.556 -0.025 0.000 0.358 93 H C -0.498 174.884 175.328 0.089 0.000 1.187 93 H CA -0.745 55.332 56.048 0.049 0.000 1.221 93 H CB 2.211 32.077 29.762 0.173 0.000 1.799 93 H HN 0.489 nan 8.280 nan 0.000 0.568 94 T N 2.243 116.895 114.554 0.163 0.000 2.879 94 T HA 0.419 4.754 4.350 -0.025 0.000 0.290 94 T C -0.029 174.824 174.700 0.254 0.000 0.993 94 T CA -0.582 61.605 62.100 0.145 0.000 0.975 94 T CB 0.849 69.732 68.868 0.025 0.000 0.981 94 T HN 0.292 nan 8.240 nan 0.000 0.439 95 I N 3.047 123.739 120.570 0.204 0.000 2.474 95 I HA 0.512 4.668 4.170 -0.025 0.000 0.294 95 I C -0.161 175.948 176.117 -0.014 0.000 1.005 95 I CA -0.848 60.551 61.300 0.166 0.000 1.113 95 I CB 1.957 40.020 38.000 0.106 0.000 1.289 95 I HN 0.407 nan 8.210 nan 0.000 0.436 96 Q N 4.435 124.235 119.800 -0.001 0.000 2.389 96 Q HA 0.761 5.087 4.340 -0.025 0.000 0.277 96 Q C -1.562 174.342 176.000 -0.159 0.000 1.082 96 Q CA -0.828 54.918 55.803 -0.095 0.000 0.810 96 Q CB 3.681 32.402 28.738 -0.028 0.000 1.374 96 Q HN 0.414 nan 8.270 nan 0.000 0.422 97 V N 1.902 121.658 119.914 -0.263 0.000 2.925 97 V HA 0.594 4.699 4.120 -0.025 0.000 0.311 97 V C -0.916 175.006 176.094 -0.286 0.000 1.104 97 V CA -0.707 61.378 62.300 -0.359 0.000 0.954 97 V CB 2.317 33.828 31.823 -0.521 0.000 1.022 97 V HN 0.668 nan 8.190 nan 0.000 0.427 98 I N 2.434 122.842 120.570 -0.270 0.000 2.439 98 I HA 0.548 4.703 4.170 -0.025 0.000 0.283 98 I C -0.421 175.660 176.117 -0.061 0.000 1.023 98 I CA -0.067 61.021 61.300 -0.354 0.000 1.100 98 I CB 1.909 39.568 38.000 -0.569 0.000 1.238 98 I HN 0.644 nan 8.210 nan 0.000 0.445 99 S N 4.058 119.813 115.700 0.093 0.000 2.526 99 S HA 0.983 5.438 4.470 -0.025 0.000 0.293 99 S C -0.370 174.509 174.600 0.465 0.000 1.092 99 S CA -0.125 58.235 58.200 0.266 0.000 0.980 99 S CB 1.900 65.208 63.200 0.181 0.000 1.048 99 S HN 0.974 nan 8.310 nan 0.000 0.483 100 G N 1.273 110.402 108.800 0.549 0.000 2.333 100 G HA2 0.427 4.372 3.960 -0.025 0.000 0.288 100 G HA3 0.427 4.372 3.960 -0.025 0.000 0.288 100 G C -0.734 174.464 174.900 0.497 0.000 1.286 100 G CA 0.031 45.497 45.100 0.609 0.000 0.865 100 G HN 1.698 nan 8.290 nan 0.000 0.506 101 c N -1.801 117.042 118.600 0.404 0.000 3.318 101 c HA 0.969 5.524 4.570 -0.025 0.000 0.329 101 c C -0.777 173.442 174.090 0.216 0.000 1.449 101 c CA -0.807 55.634 56.329 0.187 0.000 1.397 101 c CB 1.464 44.047 42.510 0.120 0.000 1.810 101 c HN 1.246 nan 8.230 nan 0.000 0.449 102 E N 0.193 120.449 120.200 0.094 0.000 2.311 102 E HA 0.570 4.906 4.350 -0.025 0.000 0.281 102 E C -1.675 174.962 176.600 0.062 0.000 0.905 102 E CA -0.422 56.053 56.400 0.125 0.000 0.778 102 E CB 2.257 32.048 29.700 0.151 0.000 1.240 102 E HN 1.414 nan 8.360 nan 0.000 0.410 103 V N 1.949 121.910 119.914 0.078 0.000 2.789 103 V HA 0.920 5.025 4.120 -0.025 0.000 0.311 103 V C 0.178 176.298 176.094 0.044 0.000 1.073 103 V CA 0.180 62.509 62.300 0.049 0.000 0.921 103 V CB 1.516 33.368 31.823 0.049 0.000 1.009 103 V HN 0.690 nan 8.190 nan 0.000 0.426 104 G N 2.691 111.502 108.800 0.019 0.000 2.611 104 G HA2 0.345 4.290 3.960 -0.025 0.000 0.273 104 G HA3 0.345 4.290 3.960 -0.025 0.000 0.273 104 G C 1.012 175.926 174.900 0.023 0.000 1.305 104 G CA 0.105 45.208 45.100 0.005 0.000 1.010 104 G HN 1.735 nan 8.290 nan 0.000 0.509 105 S N -0.778 114.930 115.700 0.013 0.000 2.515 105 S HA -0.099 4.357 4.470 -0.025 0.000 0.231 105 S C 1.342 175.953 174.600 0.018 0.000 0.987 105 S CA 1.339 59.557 58.200 0.030 0.000 0.936 105 S CB -0.031 63.180 63.200 0.018 0.000 0.766 105 S HN 0.695 nan 8.310 nan 0.000 0.528 106 D N 0.332 120.738 120.400 0.009 0.000 2.339 106 D HA 0.196 4.821 4.640 -0.025 0.000 0.217 106 D C 1.501 177.803 176.300 0.004 0.000 1.050 106 D CA 0.653 54.654 54.000 0.003 0.000 0.856 106 D CB -0.515 40.284 40.800 -0.001 0.000 0.922 106 D HN 0.513 nan 8.370 nan 0.000 0.518 107 G N 1.088 109.894 108.800 0.010 0.000 2.267 107 G HA2 -0.387 3.558 3.960 -0.025 0.000 0.257 107 G HA3 -0.387 3.558 3.960 -0.025 0.000 0.257 107 G C 0.529 175.432 174.900 0.005 0.000 0.998 107 G CA 0.274 45.379 45.100 0.008 0.000 0.620 107 G HN 0.606 nan 8.290 nan 0.000 0.529 108 R N 0.195 120.696 120.500 0.002 0.000 2.640 108 R HA 0.393 4.718 4.340 -0.025 0.000 0.270 108 R C 0.430 176.729 176.300 -0.002 0.000 1.024 108 R CA -0.299 55.799 56.100 -0.003 0.000 1.085 108 R CB 0.127 30.424 30.300 -0.006 0.000 0.963 108 R HN 0.385 nan 8.270 nan 0.000 0.426 109 L N 6.649 127.867 121.223 -0.009 0.000 2.385 109 L HA 0.144 4.469 4.340 -0.025 0.000 0.285 109 L C 0.277 177.131 176.870 -0.028 0.000 1.125 109 L CA 0.490 55.321 54.840 -0.015 0.000 0.890 109 L CB 0.443 42.489 42.059 -0.021 0.000 1.251 109 L HN 0.809 nan 8.230 nan 0.000 0.445 110 L N 2.855 124.064 121.223 -0.024 0.000 2.217 110 L HA 0.096 4.422 4.340 -0.025 0.000 0.211 110 L C 0.773 177.603 176.870 -0.068 0.000 1.107 110 L CA 0.459 55.281 54.840 -0.031 0.000 0.783 110 L CB -0.373 41.679 42.059 -0.012 0.000 0.919 110 L HN 0.605 nan 8.230 nan 0.000 0.442 111 R N -0.380 120.049 120.500 -0.119 0.000 2.579 111 R HA 0.537 4.862 4.340 -0.025 0.000 0.260 111 R C -1.043 175.010 176.300 -0.413 0.000 1.103 111 R CA -0.070 55.870 56.100 -0.266 0.000 0.942 111 R CB 1.539 31.669 30.300 -0.282 0.000 1.251 111 R HN -0.033 nan 8.270 nan 0.000 0.450 112 G N 2.327 110.864 108.800 -0.439 0.000 2.452 112 G HA2 0.588 4.534 3.960 -0.025 0.000 0.324 112 G HA3 0.588 4.534 3.960 -0.025 0.000 0.324 112 G C -1.581 173.048 174.900 -0.451 0.000 1.214 112 G CA -0.356 44.545 45.100 -0.332 0.000 0.947 112 G HN 0.394 nan 8.290 nan 0.000 0.478 113 Y N 0.287 120.666 120.300 0.132 0.000 2.338 113 Y HA 0.536 5.071 4.550 -0.026 0.000 0.333 113 Y C 0.097 176.083 175.900 0.144 0.000 0.968 113 Y CA -0.878 57.294 58.100 0.120 0.000 1.123 113 Y CB 2.889 41.415 38.460 0.111 0.000 1.165 113 Y HN 0.456 nan 8.280 nan 0.000 0.452 114 Q N 3.549 123.536 119.800 0.312 0.000 2.961 114 Q HA 0.334 4.659 4.340 -0.025 0.000 0.223 114 Q C -1.847 174.405 176.000 0.420 0.000 0.859 114 Q CA -0.419 55.588 55.803 0.340 0.000 0.771 114 Q CB 1.069 30.037 28.738 0.382 0.000 1.389 114 Q HN 0.722 nan 8.270 nan 0.000 0.460 115 Q N 2.094 122.073 119.800 0.297 0.000 2.337 115 Q HA 0.556 4.881 4.340 -0.025 0.000 0.270 115 Q C -1.171 174.967 176.000 0.229 0.000 1.043 115 Q CA -0.782 55.214 55.803 0.322 0.000 0.794 115 Q CB 2.300 31.149 28.738 0.185 0.000 1.281 115 Q HN 0.440 nan 8.270 nan 0.000 0.446 116 Y N 0.374 120.850 120.300 0.294 0.000 2.528 116 Y HA 0.791 5.325 4.550 -0.027 0.000 0.335 116 Y C -0.293 175.758 175.900 0.252 0.000 1.093 116 Y CA -0.878 57.377 58.100 0.259 0.000 1.134 116 Y CB 2.256 40.894 38.460 0.297 0.000 1.253 116 Y HN 0.694 nan 8.280 nan 0.000 0.478 117 A N 1.774 124.804 122.820 0.351 0.000 2.437 117 A HA 0.526 4.831 4.320 -0.025 0.000 0.293 117 A C -2.422 175.360 177.584 0.331 0.000 1.038 117 A CA -0.563 51.660 52.037 0.311 0.000 0.708 117 A CB 0.627 19.733 19.000 0.176 0.000 1.251 117 A HN 0.562 nan 8.150 nan 0.000 0.409 118 Y N 2.050 122.477 120.300 0.213 0.000 2.328 118 Y HA 0.422 4.958 4.550 -0.023 0.000 0.337 118 Y C 0.219 176.187 175.900 0.113 0.000 1.008 118 Y CA -0.653 57.538 58.100 0.152 0.000 1.129 118 Y CB 0.835 39.432 38.460 0.229 0.000 1.185 118 Y HN 0.899 nan 8.280 nan 0.000 0.476 119 D N 4.183 124.428 120.400 -0.258 0.000 2.792 119 D HA -0.206 4.419 4.640 -0.025 0.000 0.231 119 D C 1.203 177.425 176.300 -0.129 0.000 1.160 119 D CA 1.917 55.729 54.000 -0.313 0.000 0.697 119 D CB -1.178 39.289 40.800 -0.554 0.000 1.070 119 D HN 1.157 nan 8.370 nan 0.000 0.426 120 G N -2.386 106.398 108.800 -0.027 0.000 2.194 120 G HA2 -0.316 3.629 3.960 -0.025 0.000 0.236 120 G HA3 -0.316 3.629 3.960 -0.025 0.000 0.236 120 G C 0.515 175.432 174.900 0.028 0.000 0.987 120 G CA 0.262 45.361 45.100 -0.002 0.000 0.635 120 G HN 0.583 nan 8.290 nan 0.000 0.520 121 C N 1.153 120.486 119.300 0.056 0.000 2.470 121 C HA 0.680 5.125 4.460 -0.025 0.000 0.341 121 C C 0.238 175.321 174.990 0.155 0.000 1.190 121 C CA -1.052 58.015 59.018 0.082 0.000 1.904 121 C CB 1.422 29.199 27.740 0.060 0.000 2.354 121 C HN 0.465 nan 8.230 nan 0.000 0.509 122 D N 0.040 120.525 120.400 0.142 0.000 2.449 122 D HA 0.081 4.706 4.640 -0.025 0.000 0.236 122 D C -0.068 176.384 176.300 0.254 0.000 1.149 122 D CA 0.429 54.541 54.000 0.187 0.000 0.878 122 D CB 0.457 41.339 40.800 0.136 0.000 1.198 122 D HN 0.702 nan 8.370 nan 0.000 0.446 123 Y N 1.521 121.937 120.300 0.193 0.000 2.697 123 Y HA 0.409 4.945 4.550 -0.024 0.000 0.268 123 Y C 0.121 176.107 175.900 0.144 0.000 1.092 123 Y CA -0.017 58.198 58.100 0.191 0.000 1.304 123 Y CB 0.785 39.381 38.460 0.227 0.000 1.446 123 Y HN 0.430 nan 8.280 nan 0.000 0.491 124 I N 0.158 120.951 120.570 0.372 0.000 2.947 124 I HA 0.622 4.777 4.170 -0.025 0.000 0.301 124 I C -2.057 174.345 176.117 0.475 0.000 1.453 124 I CA -0.802 60.673 61.300 0.292 0.000 0.984 124 I CB 2.079 40.164 38.000 0.142 0.000 1.333 124 I HN 0.154 nan 8.210 nan 0.000 0.475 125 A N 4.653 127.769 122.820 0.492 0.000 2.605 125 A HA 0.635 4.940 4.320 -0.025 0.000 0.294 125 A C -2.125 175.673 177.584 0.355 0.000 1.062 125 A CA -0.531 51.796 52.037 0.484 0.000 0.682 125 A CB 1.508 20.696 19.000 0.313 0.000 1.278 125 A HN 0.737 nan 8.150 nan 0.000 0.410 126 L N 1.674 122.976 121.223 0.132 0.000 2.360 126 L HA 0.353 4.678 4.340 -0.025 0.000 0.276 126 L C 0.312 177.096 176.870 -0.144 0.000 1.121 126 L CA 0.253 54.896 54.840 -0.328 0.000 0.845 126 L CB -0.190 41.591 42.059 -0.463 0.000 1.143 126 L HN 0.766 nan 8.230 nan 0.000 0.452 127 N N 3.101 121.695 118.700 -0.177 0.000 2.294 127 N HA 0.052 4.777 4.740 -0.025 0.000 0.248 127 N C 0.470 175.926 175.510 -0.089 0.000 1.300 127 N CA -0.467 52.535 53.050 -0.079 0.000 0.925 127 N CB 0.432 38.886 38.487 -0.055 0.000 1.188 127 N HN 0.625 nan 8.380 nan 0.000 0.512 128 E N 0.678 120.848 120.200 -0.050 0.000 2.265 128 E HA -0.180 4.155 4.350 -0.025 0.000 0.196 128 E C 0.757 177.320 176.600 -0.061 0.000 0.996 128 E CA 1.051 57.420 56.400 -0.053 0.000 0.832 128 E CB -0.316 29.368 29.700 -0.027 0.000 0.756 128 E HN 0.623 nan 8.360 nan 0.000 0.491 129 D N 0.561 120.925 120.400 -0.061 0.000 2.348 129 D HA -0.126 4.499 4.640 -0.025 0.000 0.216 129 D C 1.062 177.317 176.300 -0.075 0.000 0.970 129 D CA 0.093 54.060 54.000 -0.054 0.000 0.889 129 D CB -0.421 40.356 40.800 -0.040 0.000 0.912 129 D HN 0.104 nan 8.370 nan 0.000 0.524 130 L N -1.428 119.723 121.223 -0.119 0.000 3.843 130 L HA -0.306 4.019 4.340 -0.025 0.000 0.411 130 L C 0.918 177.704 176.870 -0.141 0.000 1.205 130 L CA 0.740 55.492 54.840 -0.147 0.000 0.945 130 L CB -1.516 40.491 42.059 -0.087 0.000 1.929 130 L HN 0.205 nan 8.230 nan 0.000 0.934 131 K N -1.330 118.981 120.400 -0.150 0.000 2.550 131 K HA 0.162 4.468 4.320 -0.025 0.000 0.205 131 K C 0.846 177.398 176.600 -0.081 0.000 1.429 131 K CA 0.939 57.178 56.287 -0.080 0.000 0.997 131 K CB 1.110 33.596 32.500 -0.024 0.000 1.328 131 K HN 0.479 nan 8.250 nan 0.000 0.546 132 T N -1.900 112.566 114.554 -0.147 0.000 2.907 132 T HA 0.566 4.901 4.350 -0.025 0.000 0.290 132 T C -1.117 173.453 174.700 -0.217 0.000 1.066 132 T CA -0.866 61.208 62.100 -0.044 0.000 1.012 132 T CB 1.320 70.218 68.868 0.051 0.000 1.184 132 T HN 0.058 nan 8.240 nan 0.000 0.522 133 W N -0.276 121.089 121.300 0.110 0.000 2.804 133 W HA 0.675 5.320 4.660 -0.026 0.000 0.352 133 W C -0.409 176.154 176.519 0.074 0.000 1.153 133 W CA -0.753 56.664 57.345 0.119 0.000 1.119 133 W CB 1.390 30.938 29.460 0.146 0.000 1.448 133 W HN 0.649 nan 8.180 nan 0.000 0.600 134 T N 1.683 116.429 114.554 0.319 0.000 2.906 134 T HA 0.617 4.953 4.350 -0.025 0.000 0.302 134 T C -0.675 174.104 174.700 0.132 0.000 1.002 134 T CA -0.510 61.696 62.100 0.176 0.000 0.988 134 T CB 0.742 69.692 68.868 0.135 0.000 0.972 134 T HN 0.516 nan 8.240 nan 0.000 0.447 135 A N 2.169 125.018 122.820 0.048 0.000 2.301 135 A HA 0.805 5.110 4.320 -0.025 0.000 0.298 135 A C 1.306 178.857 177.584 -0.055 0.000 1.185 135 A CA -0.323 51.676 52.037 -0.064 0.000 0.830 135 A CB 0.520 19.445 19.000 -0.124 0.000 1.112 135 A HN 0.961 nan 8.150 nan 0.000 0.508 136 A N 2.332 125.099 122.820 -0.089 0.000 1.840 136 A HA 0.167 4.472 4.320 -0.025 0.000 0.214 136 A C 1.014 178.579 177.584 -0.032 0.000 1.198 136 A CA 1.835 53.855 52.037 -0.027 0.000 0.608 136 A CB -0.436 18.572 19.000 0.013 0.000 0.839 136 A HN 0.896 nan 8.150 nan 0.000 0.443 137 D N -1.994 118.367 120.400 -0.064 0.000 2.668 137 D HA 0.317 4.942 4.640 -0.025 0.000 0.249 137 D C 1.378 177.652 176.300 -0.042 0.000 1.150 137 D CA -0.007 53.991 54.000 -0.004 0.000 1.090 137 D CB -0.219 40.643 40.800 0.104 0.000 1.244 137 D HN 0.286 nan 8.370 nan 0.000 0.636 138 M N -0.747 118.854 119.600 0.003 0.000 2.099 138 M HA 0.063 4.528 4.480 -0.025 0.000 0.262 138 M C 2.003 178.246 176.300 -0.095 0.000 1.067 138 M CA 1.911 57.186 55.300 -0.041 0.000 1.124 138 M CB -0.696 31.892 32.600 -0.019 0.000 1.353 138 M HN 0.316 nan 8.290 nan 0.000 0.410 139 A N 1.370 124.148 122.820 -0.069 0.000 1.884 139 A HA -0.107 4.198 4.320 -0.025 0.000 0.219 139 A C 2.535 180.052 177.584 -0.112 0.000 1.197 139 A CA 2.800 54.767 52.037 -0.118 0.000 0.637 139 A CB -1.441 17.416 19.000 -0.239 0.000 0.827 139 A HN 0.756 nan 8.150 nan 0.000 0.450 140 A N -1.055 121.555 122.820 -0.350 0.000 2.131 140 A HA 0.026 4.331 4.320 -0.025 0.000 0.220 140 A C 2.011 179.417 177.584 -0.296 0.000 1.158 140 A CA 1.504 53.190 52.037 -0.585 0.000 0.665 140 A CB -0.554 17.949 19.000 -0.829 0.000 0.795 140 A HN 0.470 nan 8.150 nan 0.000 0.460 141 L N -0.561 120.543 121.223 -0.198 0.000 2.201 141 L HA -0.112 4.213 4.340 -0.025 0.000 0.212 141 L C 2.270 179.058 176.870 -0.136 0.000 1.105 141 L CA 0.883 55.637 54.840 -0.143 0.000 0.775 141 L CB -0.362 41.627 42.059 -0.115 0.000 0.913 141 L HN 0.409 nan 8.230 nan 0.000 0.440 142 I N -1.150 119.325 120.570 -0.159 0.000 2.094 142 I HA -0.282 3.873 4.170 -0.025 0.000 0.234 142 I C 2.468 178.510 176.117 -0.124 0.000 1.063 142 I CA 1.584 62.792 61.300 -0.153 0.000 1.328 142 I CB -0.823 36.982 38.000 -0.325 0.000 1.058 142 I HN 0.147 nan 8.210 nan 0.000 0.400 143 T N 0.789 115.260 114.554 -0.137 0.000 2.620 143 T HA -0.328 4.007 4.350 -0.025 0.000 0.267 143 T C 1.902 176.208 174.700 -0.657 0.000 1.044 143 T CA 2.241 64.065 62.100 -0.460 0.000 1.161 143 T CB -0.385 68.136 68.868 -0.579 0.000 0.862 143 T HN 0.273 nan 8.240 nan 0.000 0.438 144 K N -0.080 120.036 120.400 -0.473 0.000 2.127 144 K HA -0.243 4.062 4.320 -0.025 0.000 0.208 144 K C 2.209 178.728 176.600 -0.135 0.000 1.047 144 K CA 1.785 57.867 56.287 -0.341 0.000 0.927 144 K CB -0.260 32.154 32.500 -0.142 0.000 0.716 144 K HN 0.630 nan 8.250 nan 0.000 0.450 145 H N 0.288 119.256 119.070 -0.170 0.000 2.307 145 H HA -0.068 4.474 4.556 -0.023 0.000 0.303 145 H C 1.654 176.954 175.328 -0.046 0.000 1.073 145 H CA 1.550 57.550 56.048 -0.081 0.000 1.338 145 H CB 0.245 29.960 29.762 -0.078 0.000 1.389 145 H HN 0.158 nan 8.280 nan 0.000 0.503 146 K N 0.192 120.497 120.400 -0.159 0.000 2.015 146 K HA -0.226 4.080 4.320 -0.025 0.000 0.216 146 K C 2.060 178.680 176.600 0.035 0.000 1.052 146 K CA 1.907 58.122 56.287 -0.120 0.000 0.937 146 K CB -0.410 32.087 32.500 -0.004 0.000 0.719 146 K HN 0.407 nan 8.250 nan 0.000 0.446 147 W N 1.679 122.806 121.300 -0.287 0.000 2.350 147 W HA -0.099 4.549 4.660 -0.021 0.000 0.289 147 W C 1.897 178.305 176.519 -0.184 0.000 1.215 147 W CA 0.596 57.740 57.345 -0.335 0.000 1.236 147 W CB -0.765 28.260 29.460 -0.726 0.000 1.130 147 W HN 0.299 nan 8.180 nan 0.000 0.541 148 E N -0.402 119.850 120.200 0.087 0.000 2.150 148 E HA -0.213 4.122 4.350 -0.025 0.000 0.193 148 E C 2.009 178.655 176.600 0.076 0.000 0.985 148 E CA 1.157 57.644 56.400 0.145 0.000 0.814 148 E CB -0.125 29.671 29.700 0.160 0.000 0.752 148 E HN 0.350 nan 8.360 nan 0.000 0.466 149 Q N 0.045 119.828 119.800 -0.028 0.000 2.008 149 Q HA -0.012 4.313 4.340 -0.025 0.000 0.196 149 Q C 1.967 177.952 176.000 -0.024 0.000 0.973 149 Q CA 1.228 56.992 55.803 -0.065 0.000 0.826 149 Q CB -0.051 28.567 28.738 -0.201 0.000 0.894 149 Q HN 0.214 nan 8.270 nan 0.000 0.439 150 A N -0.072 122.732 122.820 -0.026 0.000 2.259 150 A HA 0.111 4.416 4.320 -0.025 0.000 0.212 150 A C 1.355 178.932 177.584 -0.011 0.000 1.178 150 A CA 0.933 52.951 52.037 -0.032 0.000 0.734 150 A CB -0.988 17.975 19.000 -0.061 0.000 0.774 150 A HN 0.577 nan 8.150 nan 0.000 0.481 151 G N -0.295 108.528 108.800 0.038 0.000 2.249 151 G HA2 -0.356 3.589 3.960 -0.025 0.000 0.273 151 G HA3 -0.356 3.589 3.960 -0.025 0.000 0.273 151 G C 0.577 175.534 174.900 0.094 0.000 1.036 151 G CA 1.064 46.211 45.100 0.079 0.000 0.824 151 G HN 0.650 nan 8.290 nan 0.000 0.504 152 E N 0.303 120.551 120.200 0.080 0.000 2.171 152 E HA -0.044 4.291 4.350 -0.025 0.000 0.197 152 E C 2.661 179.435 176.600 0.289 0.000 0.997 152 E CA 2.529 58.956 56.400 0.045 0.000 0.810 152 E CB -0.602 28.939 29.700 -0.265 0.000 0.738 152 E HN 1.102 nan 8.360 nan 0.000 0.467 153 A N 0.309 123.410 122.820 0.468 0.000 1.908 153 A HA -0.215 4.090 4.320 -0.025 0.000 0.218 153 A C 2.059 179.727 177.584 0.140 0.000 1.181 153 A CA 1.854 54.073 52.037 0.303 0.000 0.627 153 A CB -0.620 18.509 19.000 0.215 0.000 0.818 153 A HN 0.271 nan 8.150 nan 0.000 0.445 154 E N -0.584 119.688 120.200 0.121 0.000 2.077 154 E HA -0.152 4.183 4.350 -0.025 0.000 0.193 154 E C 2.144 178.785 176.600 0.069 0.000 0.989 154 E CA 1.300 57.745 56.400 0.074 0.000 0.800 154 E CB -0.264 29.472 29.700 0.059 0.000 0.746 154 E HN 0.635 nan 8.360 nan 0.000 0.452 155 R N -0.012 120.527 120.500 0.065 0.000 2.081 155 R HA -0.120 4.205 4.340 -0.025 0.000 0.235 155 R C 2.123 178.479 176.300 0.094 0.000 1.131 155 R CA 1.033 57.163 56.100 0.049 0.000 0.960 155 R CB -0.303 29.994 30.300 -0.004 0.000 0.856 155 R HN 0.159 nan 8.270 nan 0.000 0.436 156 L N 0.617 121.907 121.223 0.112 0.000 2.017 156 L HA -0.117 4.208 4.340 -0.025 0.000 0.208 156 L C 2.695 179.662 176.870 0.162 0.000 1.073 156 L CA 1.630 56.565 54.840 0.157 0.000 0.745 156 L CB -0.353 41.791 42.059 0.142 0.000 0.894 156 L HN 0.134 nan 8.230 nan 0.000 0.432 157 R N -0.947 119.607 120.500 0.091 0.000 2.127 157 R HA -0.219 4.107 4.340 -0.025 0.000 0.238 157 R C 2.153 178.493 176.300 0.068 0.000 1.134 157 R CA 1.315 57.450 56.100 0.059 0.000 0.975 157 R CB -0.260 30.059 30.300 0.032 0.000 0.865 157 R HN 0.472 nan 8.270 nan 0.000 0.447 158 A N 0.002 122.873 122.820 0.085 0.000 1.841 158 A HA -0.231 4.075 4.320 -0.025 0.000 0.214 158 A C 1.949 179.591 177.584 0.096 0.000 1.195 158 A CA 1.405 53.488 52.037 0.076 0.000 0.611 158 A CB -1.052 17.993 19.000 0.076 0.000 0.835 158 A HN 0.557 nan 8.150 nan 0.000 0.443 159 Y N 0.876 121.197 120.300 0.035 0.000 2.069 159 Y HA -0.279 4.255 4.550 -0.026 0.000 0.278 159 Y C 1.999 177.944 175.900 0.075 0.000 1.175 159 Y CA 2.168 60.299 58.100 0.051 0.000 1.134 159 Y CB -0.513 37.973 38.460 0.045 0.000 0.965 159 Y HN 0.227 nan 8.280 nan 0.000 0.498 160 L N 0.011 121.225 121.223 -0.015 0.000 2.012 160 L HA -0.242 4.083 4.340 -0.025 0.000 0.210 160 L C 2.355 179.163 176.870 -0.103 0.000 1.073 160 L CA 2.135 56.918 54.840 -0.095 0.000 0.748 160 L CB -0.686 41.403 42.059 0.049 0.000 0.891 160 L HN 0.321 nan 8.230 nan 0.000 0.431 161 E N -0.313 119.861 120.200 -0.044 0.000 2.285 161 E HA -0.053 4.282 4.350 -0.025 0.000 0.194 161 E C 1.856 178.436 176.600 -0.033 0.000 0.997 161 E CA 0.682 57.064 56.400 -0.030 0.000 0.845 161 E CB -0.044 29.650 29.700 -0.009 0.000 0.782 161 E HN 0.565 nan 8.360 nan 0.000 0.491 162 G N 0.850 109.622 108.800 -0.045 0.000 2.593 162 G HA2 -0.099 3.846 3.960 -0.025 0.000 0.212 162 G HA3 -0.099 3.846 3.960 -0.025 0.000 0.212 162 G C 1.443 176.333 174.900 -0.016 0.000 1.934 162 G CA 0.502 45.591 45.100 -0.018 0.000 0.861 162 G HN 0.041 nan 8.290 nan 0.000 0.629 163 T N 0.413 114.955 114.554 -0.019 0.000 2.607 163 T HA -0.267 4.068 4.350 -0.025 0.000 0.267 163 T C 2.309 177.041 174.700 0.054 0.000 1.049 163 T CA 1.655 63.804 62.100 0.081 0.000 1.162 163 T CB -0.788 68.105 68.868 0.041 0.000 0.863 163 T HN 0.359 nan 8.240 nan 0.000 0.424 164 c N 1.105 119.513 118.600 -0.320 0.000 2.388 164 c HA -0.106 4.449 4.570 -0.025 0.000 0.277 164 c C 2.823 176.966 174.090 0.089 0.000 1.210 164 c CA 1.016 57.273 56.329 -0.121 0.000 1.743 164 c CB -1.279 41.048 42.510 -0.304 0.000 2.047 164 c HN 0.424 nan 8.230 nan 0.000 0.458 165 V N 0.572 120.493 119.914 0.012 0.000 2.255 165 V HA -0.237 3.868 4.120 -0.025 0.000 0.247 165 V C 2.582 178.701 176.094 0.041 0.000 1.051 165 V CA 2.482 64.806 62.300 0.040 0.000 1.018 165 V CB -0.910 30.915 31.823 0.003 0.000 0.641 165 V HN 0.625 nan 8.190 nan 0.000 0.445 166 E N -1.412 118.800 120.200 0.020 0.000 2.110 166 E HA -0.239 4.096 4.350 -0.025 0.000 0.193 166 E C 2.026 178.522 176.600 -0.174 0.000 0.988 166 E CA 1.582 57.939 56.400 -0.072 0.000 0.804 166 E CB -0.097 29.550 29.700 -0.089 0.000 0.745 166 E HN 0.758 nan 8.360 nan 0.000 0.458 167 W N 0.215 121.469 121.300 -0.076 0.000 2.658 167 W HA -0.009 4.637 4.660 -0.023 0.000 0.263 167 W C 2.008 178.385 176.519 -0.236 0.000 1.274 167 W CA 0.012 57.216 57.345 -0.234 0.000 1.343 167 W CB -0.179 29.220 29.460 -0.103 0.000 1.106 167 W HN 0.165 nan 8.180 nan 0.000 0.615 168 L N 1.065 122.449 121.223 0.268 0.000 2.027 168 L HA -0.079 4.246 4.340 -0.025 0.000 0.206 168 L C 2.561 179.493 176.870 0.104 0.000 1.074 168 L CA 1.933 56.970 54.840 0.328 0.000 0.745 168 L CB -0.961 41.252 42.059 0.258 0.000 0.898 168 L HN -0.050 nan 8.230 nan 0.000 0.433 169 R N -0.455 120.045 120.500 -0.001 0.000 2.103 169 R HA -0.247 4.078 4.340 -0.025 0.000 0.242 169 R C 2.588 178.804 176.300 -0.140 0.000 1.142 169 R CA 2.045 58.101 56.100 -0.074 0.000 0.960 169 R CB -0.309 29.934 30.300 -0.096 0.000 0.858 169 R HN 0.456 nan 8.270 nan 0.000 0.439 170 R N -0.747 119.610 120.500 -0.239 0.000 2.062 170 R HA -0.147 4.178 4.340 -0.025 0.000 0.229 170 R C 1.946 178.150 176.300 -0.161 0.000 1.128 170 R CA 1.512 57.426 56.100 -0.310 0.000 0.960 170 R CB -0.343 29.597 30.300 -0.600 0.000 0.855 170 R HN 0.231 nan 8.270 nan 0.000 0.432 171 Y N 1.223 121.545 120.300 0.037 0.000 2.207 171 Y HA -0.205 4.329 4.550 -0.026 0.000 0.287 171 Y C 2.174 177.911 175.900 -0.272 0.000 1.156 171 Y CA 1.086 59.224 58.100 0.063 0.000 1.182 171 Y CB -0.559 37.963 38.460 0.103 0.000 0.979 171 Y HN 0.049 nan 8.280 nan 0.000 0.521 172 L N -0.046 121.105 121.223 -0.119 0.000 1.932 172 L HA -0.297 4.028 4.340 -0.025 0.000 0.217 172 L C 2.579 179.259 176.870 -0.317 0.000 1.077 172 L CA 1.841 56.501 54.840 -0.300 0.000 0.765 172 L CB -0.739 41.166 42.059 -0.257 0.000 0.888 172 L HN 0.096 nan 8.230 nan 0.000 0.433 173 K N 0.025 120.299 120.400 -0.209 0.000 2.081 173 K HA -0.318 3.987 4.320 -0.025 0.000 0.222 173 K C 1.915 178.407 176.600 -0.181 0.000 1.055 173 K CA 2.531 58.716 56.287 -0.170 0.000 0.954 173 K CB -0.194 32.227 32.500 -0.131 0.000 0.732 173 K HN 0.272 nan 8.250 nan 0.000 0.458 174 N N -0.841 117.771 118.700 -0.147 0.000 2.166 174 N HA -0.094 4.631 4.740 -0.025 0.000 0.186 174 N C 1.537 176.882 175.510 -0.276 0.000 1.019 174 N CA 1.558 54.570 53.050 -0.063 0.000 0.856 174 N CB -0.267 38.337 38.487 0.195 0.000 0.993 174 N HN 0.458 nan 8.380 nan 0.000 0.426 175 G N -0.010 108.239 108.800 -0.918 0.000 3.159 175 G HA2 -0.096 3.849 3.960 -0.025 0.000 0.232 175 G HA3 -0.096 3.849 3.960 -0.025 0.000 0.232 175 G C 1.234 175.589 174.900 -0.907 0.000 1.116 175 G CA -0.149 43.895 45.100 -1.759 0.000 0.767 175 G HN 0.246 nan 8.290 nan 0.000 0.547 176 N N 2.407 120.775 118.700 -0.555 0.000 2.064 176 N HA -0.322 4.404 4.740 -0.025 0.000 0.200 176 N C 2.346 177.729 175.510 -0.213 0.000 1.028 176 N CA 2.266 55.119 53.050 -0.328 0.000 0.880 176 N CB -0.483 37.866 38.487 -0.230 0.000 1.062 176 N HN 0.220 nan 8.380 nan 0.000 0.454 177 A N -0.654 122.064 122.820 -0.170 0.000 1.986 177 A HA -0.139 4.166 4.320 -0.025 0.000 0.220 177 A C 2.365 179.913 177.584 -0.060 0.000 1.171 177 A CA 2.408 54.395 52.037 -0.083 0.000 0.640 177 A CB -0.868 18.101 19.000 -0.051 0.000 0.811 177 A HN 0.590 nan 8.150 nan 0.000 0.451 178 T N -0.711 113.782 114.554 -0.102 0.000 3.021 178 T HA 0.169 4.504 4.350 -0.025 0.000 0.245 178 T C 1.808 176.491 174.700 -0.028 0.000 1.028 178 T CA 0.732 62.809 62.100 -0.039 0.000 1.139 178 T CB -0.219 68.692 68.868 0.071 0.000 0.884 178 T HN 0.314 nan 8.240 nan 0.000 0.457 179 L N 0.620 121.802 121.223 -0.068 0.000 1.989 179 L HA -0.027 4.298 4.340 -0.025 0.000 0.211 179 L C 1.710 178.688 176.870 0.180 0.000 1.071 179 L CA 1.034 55.910 54.840 0.061 0.000 0.749 179 L CB -0.371 41.628 42.059 -0.101 0.000 0.890 179 L HN 0.201 nan 8.230 nan 0.000 0.431 180 L N -0.078 121.187 121.223 0.071 0.000 2.660 180 L HA 0.054 4.379 4.340 -0.025 0.000 0.238 180 L C 1.331 178.296 176.870 0.159 0.000 1.161 180 L CA 0.497 55.410 54.840 0.122 0.000 0.937 180 L CB -0.949 41.138 42.059 0.047 0.000 1.122 180 L HN 0.230 nan 8.230 nan 0.000 0.435 181 R N -1.896 118.722 120.500 0.196 0.000 2.668 181 R HA 0.440 4.765 4.340 -0.025 0.000 0.268 181 R C -0.472 176.027 176.300 0.331 0.000 1.232 181 R CA -0.407 55.805 56.100 0.187 0.000 1.166 181 R CB 0.260 30.619 30.300 0.099 0.000 1.179 181 R HN -0.030 nan 8.270 nan 0.000 0.606 182 T N 0.420 115.152 114.554 0.296 0.000 3.483 182 T HA 0.177 4.512 4.350 -0.025 0.000 0.329 182 T C -1.941 172.943 174.700 0.307 0.000 1.014 182 T CA -0.732 61.579 62.100 0.352 0.000 1.056 182 T CB 1.042 70.053 68.868 0.238 0.000 1.090 182 T HN 0.561 nan 8.240 nan 0.000 0.460 183 D N 2.670 123.299 120.400 0.380 0.000 2.427 183 D HA 0.360 4.985 4.640 -0.025 0.000 0.226 183 D C 0.133 176.549 176.300 0.194 0.000 1.076 183 D CA -0.201 53.951 54.000 0.254 0.000 0.849 183 D CB 1.626 42.573 40.800 0.244 0.000 1.052 183 D HN 0.316 nan 8.370 nan 0.000 0.515 184 S N 3.119 118.895 115.700 0.127 0.000 2.573 184 S HA 0.188 4.643 4.470 -0.025 0.000 0.277 184 S C -1.924 172.681 174.600 0.008 0.000 1.346 184 S CA -0.734 57.485 58.200 0.031 0.000 1.034 184 S CB 0.564 63.803 63.200 0.065 0.000 0.879 184 S HN 0.401 nan 8.310 nan 0.000 0.528 185 P HA 0.280 nan 4.420 nan 0.000 0.276 185 P C -1.278 176.072 177.300 0.083 0.000 1.244 185 P CA -0.543 62.592 63.100 0.059 0.000 0.801 185 P CB 0.596 32.208 31.700 -0.147 0.000 1.006 186 K N 0.907 121.399 120.400 0.153 0.000 2.449 186 K HA 0.611 4.916 4.320 -0.025 0.000 0.257 186 K C -0.442 176.270 176.600 0.186 0.000 0.989 186 K CA -0.511 55.857 56.287 0.134 0.000 0.916 186 K CB 1.430 34.005 32.500 0.126 0.000 1.136 186 K HN 0.476 nan 8.250 nan 0.000 0.439 187 A N 3.188 126.094 122.820 0.144 0.000 2.312 187 A HA 0.628 4.933 4.320 -0.025 0.000 0.328 187 A C -0.875 176.847 177.584 0.230 0.000 1.158 187 A CA -0.492 51.642 52.037 0.163 0.000 0.821 187 A CB 0.568 19.598 19.000 0.049 0.000 1.170 187 A HN 0.885 nan 8.150 nan 0.000 0.490 188 H N -0.904 118.268 119.070 0.170 0.000 3.064 188 H HA 0.602 5.143 4.556 -0.025 0.000 0.352 188 H C -2.196 173.313 175.328 0.301 0.000 1.260 188 H CA -0.731 55.422 56.048 0.175 0.000 1.160 188 H CB 0.599 30.428 29.762 0.112 0.000 1.879 188 H HN 0.440 nan 8.280 nan 0.000 0.544 189 V N 2.096 122.209 119.914 0.333 0.000 2.630 189 V HA 0.475 4.580 4.120 -0.025 0.000 0.305 189 V C 0.512 176.846 176.094 0.400 0.000 1.046 189 V CA -0.174 62.341 62.300 0.358 0.000 0.934 189 V CB 1.603 33.698 31.823 0.453 0.000 1.003 189 V HN 1.009 nan 8.190 nan 0.000 0.451 190 T N -0.292 114.393 114.554 0.218 0.000 2.908 190 T HA 0.485 4.820 4.350 -0.025 0.000 0.290 190 T C -0.802 173.543 174.700 -0.593 0.000 1.034 190 T CA -0.637 61.422 62.100 -0.069 0.000 1.010 190 T CB 1.738 70.665 68.868 0.099 0.000 1.068 190 T HN 0.708 nan 8.240 nan 0.000 0.481 191 H N 1.795 120.209 119.070 -1.094 0.000 2.504 191 H HA 0.360 4.901 4.556 -0.025 0.000 0.322 191 H C -0.967 173.781 175.328 -0.967 0.000 1.055 191 H CA -0.392 54.960 56.048 -1.160 0.000 1.231 191 H CB 0.653 29.478 29.762 -1.562 0.000 1.417 191 H HN 0.691 nan 8.280 nan 0.000 0.472 192 H N 2.744 121.514 119.070 -0.500 0.000 2.782 192 H HA 0.167 4.708 4.556 -0.025 0.000 0.347 192 H C -0.295 174.834 175.328 -0.332 0.000 1.038 192 H CA -0.646 55.235 56.048 -0.279 0.000 1.255 192 H CB 1.773 31.400 29.762 -0.226 0.000 1.623 192 H HN 0.478 nan 8.280 nan 0.000 0.525 193 S N 2.005 117.663 115.700 -0.070 0.000 2.565 193 S HA 0.341 4.796 4.470 -0.025 0.000 0.276 193 S C 0.706 175.261 174.600 -0.076 0.000 1.326 193 S CA -0.362 57.788 58.200 -0.082 0.000 1.045 193 S CB 1.077 64.277 63.200 -0.001 0.000 0.918 193 S HN 0.431 nan 8.310 nan 0.000 0.505 194 R N 1.821 122.264 120.500 -0.094 0.000 2.856 194 R HA 0.588 4.913 4.340 -0.025 0.000 0.258 194 R C -2.846 173.420 176.300 -0.058 0.000 1.066 194 R CA -2.018 54.031 56.100 -0.084 0.000 1.045 194 R CB 0.018 30.250 30.300 -0.113 0.000 1.178 194 R HN 0.280 nan 8.270 nan 0.000 0.499 195 P HA -0.010 nan 4.420 nan 0.000 0.264 195 P C -0.545 176.734 177.300 -0.035 0.000 1.179 195 P CA 0.666 63.744 63.100 -0.036 0.000 0.763 195 P CB 0.326 32.006 31.700 -0.034 0.000 0.806 196 E N 1.163 121.349 120.200 -0.024 0.000 3.365 196 E HA -0.231 4.104 4.350 -0.025 0.000 0.286 196 E C 0.135 176.722 176.600 -0.021 0.000 1.466 196 E CA 1.475 57.863 56.400 -0.020 0.000 1.995 196 E CB -1.471 28.216 29.700 -0.022 0.000 1.981 196 E HN 0.739 nan 8.360 nan 0.000 0.495 197 D N 2.722 123.109 120.400 -0.022 0.000 2.841 197 D HA 0.131 4.756 4.640 -0.025 0.000 0.244 197 D C -0.042 176.235 176.300 -0.038 0.000 1.228 197 D CA 0.688 54.676 54.000 -0.020 0.000 0.872 197 D CB -0.234 40.556 40.800 -0.017 0.000 1.082 197 D HN 0.170 nan 8.370 nan 0.000 0.457 198 K N -0.376 119.991 120.400 -0.054 0.000 2.508 198 K HA 0.538 4.843 4.320 -0.025 0.000 0.260 198 K C -0.858 175.664 176.600 -0.130 0.000 0.949 198 K CA -1.132 55.099 56.287 -0.093 0.000 0.834 198 K CB 3.096 35.535 32.500 -0.102 0.000 1.365 198 K HN 0.030 nan 8.250 nan 0.000 0.437 199 V N -2.017 117.774 119.914 -0.206 0.000 2.962 199 V HA 0.600 4.705 4.120 -0.025 0.000 0.313 199 V C -0.659 175.196 176.094 -0.398 0.000 1.099 199 V CA -0.618 61.483 62.300 -0.332 0.000 0.971 199 V CB 1.951 33.466 31.823 -0.515 0.000 1.028 199 V HN 0.675 nan 8.190 nan 0.000 0.430 200 T N 4.979 119.291 114.554 -0.403 0.000 2.744 200 T HA 0.604 4.939 4.350 -0.025 0.000 0.291 200 T C -0.336 174.099 174.700 -0.443 0.000 0.957 200 T CA -0.139 61.744 62.100 -0.362 0.000 1.002 200 T CB 0.531 69.264 68.868 -0.224 0.000 0.919 200 T HN 0.613 nan 8.240 nan 0.000 0.468 201 L N 4.377 125.306 121.223 -0.490 0.000 2.265 201 L HA 0.548 4.873 4.340 -0.025 0.000 0.289 201 L C 0.385 177.138 176.870 -0.196 0.000 1.033 201 L CA -0.694 53.886 54.840 -0.433 0.000 0.814 201 L CB 1.163 42.840 42.059 -0.637 0.000 1.203 201 L HN 0.407 nan 8.230 nan 0.000 0.423 202 R N 3.106 123.598 120.500 -0.013 0.000 2.387 202 R HA 0.408 4.733 4.340 -0.025 0.000 0.314 202 R C -1.179 175.223 176.300 0.170 0.000 0.958 202 R CA -0.407 55.688 56.100 -0.008 0.000 0.846 202 R CB 1.551 31.666 30.300 -0.308 0.000 1.147 202 R HN 0.655 nan 8.270 nan 0.000 0.447 203 c N 6.847 125.589 118.600 0.238 0.000 2.273 203 c HA 0.575 5.130 4.570 -0.025 0.000 0.328 203 c C -1.102 172.990 174.090 0.004 0.000 1.275 203 c CA -0.619 55.772 56.329 0.103 0.000 1.704 203 c CB -0.619 41.777 42.510 -0.190 0.000 2.326 203 c HN 0.875 nan 8.230 nan 0.000 0.517 204 W N 4.107 125.351 121.300 -0.093 0.000 2.551 204 W HA 0.644 5.289 4.660 -0.025 0.000 0.330 204 W C -0.093 176.454 176.519 0.047 0.000 1.063 204 W CA -0.556 56.790 57.345 0.001 0.000 1.222 204 W CB 1.311 30.674 29.460 -0.162 0.000 1.349 204 W HN 0.884 nan 8.180 nan 0.000 0.536 205 A N 3.974 127.051 122.820 0.427 0.000 2.332 205 A HA 0.878 5.184 4.320 -0.025 0.000 0.300 205 A C -1.364 176.580 177.584 0.601 0.000 1.153 205 A CA -0.580 51.670 52.037 0.355 0.000 0.764 205 A CB 0.523 19.594 19.000 0.119 0.000 1.174 205 A HN 0.690 nan 8.150 nan 0.000 0.467 206 L N 1.158 122.684 121.223 0.506 0.000 2.333 206 L HA 0.728 5.053 4.340 -0.025 0.000 0.263 206 L C 1.202 178.244 176.870 0.287 0.000 1.014 206 L CA -0.524 54.548 54.840 0.387 0.000 0.820 206 L CB 1.957 44.186 42.059 0.283 0.000 1.352 206 L HN 1.172 nan 8.230 nan 0.000 0.421 207 G N 1.519 110.370 108.800 0.086 0.000 2.341 207 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.292 207 G HA3 -0.303 3.642 3.960 -0.025 0.000 0.292 207 G C -0.319 174.636 174.900 0.091 0.000 1.021 207 G CA 0.859 45.975 45.100 0.027 0.000 0.905 207 G HN 0.526 nan 8.290 nan 0.000 0.508 208 F N -1.898 118.125 119.950 0.122 0.000 2.457 208 F HA 0.894 5.406 4.527 -0.025 0.000 0.330 208 F C -0.195 175.809 175.800 0.340 0.000 1.069 208 F CA -2.752 55.294 58.000 0.075 0.000 1.009 208 F CB 1.299 40.178 39.000 -0.203 0.000 1.276 208 F HN 0.268 nan 8.300 nan 0.000 0.492 209 Y N 1.394 121.961 120.300 0.444 0.000 2.465 209 Y HA 0.413 4.948 4.550 -0.025 0.000 0.323 209 Y C -3.051 173.158 175.900 0.516 0.000 1.191 209 Y CA -2.174 56.219 58.100 0.488 0.000 1.082 209 Y CB 1.896 40.557 38.460 0.334 0.000 1.334 209 Y HN 0.550 nan 8.280 nan 0.000 0.449 210 P HA 0.132 nan 4.420 nan 0.000 0.275 210 P C -0.080 177.184 177.300 -0.061 0.000 1.270 210 P CA 0.534 63.164 63.100 -0.783 0.000 0.791 210 P CB 0.853 32.139 31.700 -0.690 0.000 1.089 211 A N -0.528 122.023 122.820 -0.449 0.000 2.239 211 A HA -0.035 4.270 4.320 -0.025 0.000 0.209 211 A C 0.660 178.233 177.584 -0.019 0.000 1.171 211 A CA 0.633 52.411 52.037 -0.432 0.000 0.768 211 A CB -0.889 17.247 19.000 -1.440 0.000 0.790 211 A HN 0.432 nan 8.150 nan 0.000 0.478 212 D N 0.456 120.806 120.400 -0.083 0.000 2.344 212 D HA 0.372 4.997 4.640 -0.025 0.000 0.253 212 D C -0.680 175.586 176.300 -0.056 0.000 1.255 212 D CA 0.672 54.615 54.000 -0.094 0.000 0.894 212 D CB 0.883 41.585 40.800 -0.164 0.000 1.067 212 D HN 0.402 nan 8.370 nan 0.000 0.492 213 I N 0.738 121.291 120.570 -0.028 0.000 2.913 213 I HA 0.237 4.392 4.170 -0.025 0.000 0.302 213 I C -1.157 174.933 176.117 -0.046 0.000 1.246 213 I CA -0.400 60.856 61.300 -0.074 0.000 1.010 213 I CB 2.496 40.277 38.000 -0.365 0.000 1.259 213 I HN 0.049 nan 8.210 nan 0.000 0.434 214 T N 6.862 121.417 114.554 0.001 0.000 2.881 214 T HA 0.558 4.894 4.350 -0.025 0.000 0.291 214 T C -0.833 173.940 174.700 0.122 0.000 0.990 214 T CA -0.425 61.703 62.100 0.047 0.000 0.976 214 T CB 1.259 70.141 68.868 0.022 0.000 0.970 214 T HN 0.286 nan 8.240 nan 0.000 0.438 215 L N 3.637 124.898 121.223 0.065 0.000 2.333 215 L HA 0.756 5.081 4.340 -0.025 0.000 0.280 215 L C 0.351 177.260 176.870 0.065 0.000 1.004 215 L CA -0.838 54.024 54.840 0.036 0.000 0.820 215 L CB 1.932 43.975 42.059 -0.027 0.000 1.247 215 L HN 0.767 nan 8.230 nan 0.000 0.416 216 T N -2.054 112.553 114.554 0.090 0.000 2.900 216 T HA 0.573 4.909 4.350 -0.025 0.000 0.295 216 T C -1.277 173.493 174.700 0.116 0.000 1.044 216 T CA -0.652 61.534 62.100 0.144 0.000 0.995 216 T CB 1.456 70.439 68.868 0.191 0.000 1.072 216 T HN 0.409 nan 8.240 nan 0.000 0.473 217 W N 1.046 122.463 121.300 0.195 0.000 2.551 217 W HA 0.614 5.260 4.660 -0.025 0.000 0.330 217 W C 0.172 176.834 176.519 0.237 0.000 1.063 217 W CA -0.579 56.902 57.345 0.227 0.000 1.222 217 W CB 2.011 31.584 29.460 0.187 0.000 1.349 217 W HN 0.664 nan 8.180 nan 0.000 0.536 218 Q N 2.216 122.369 119.800 0.588 0.000 2.394 218 Q HA 0.485 4.811 4.340 -0.025 0.000 0.273 218 Q C -1.458 174.724 176.000 0.303 0.000 1.089 218 Q CA -1.278 54.749 55.803 0.374 0.000 0.812 218 Q CB 2.599 31.512 28.738 0.292 0.000 1.353 218 Q HN 0.282 nan 8.270 nan 0.000 0.438 219 L N 3.781 125.081 121.223 0.128 0.000 2.445 219 L HA 0.364 4.689 4.340 -0.025 0.000 0.252 219 L C -1.063 175.788 176.870 -0.030 0.000 1.105 219 L CA -0.124 54.654 54.840 -0.102 0.000 0.943 219 L CB 0.090 42.068 42.059 -0.136 0.000 1.277 219 L HN 0.598 nan 8.230 nan 0.000 0.465 220 N N 3.842 122.536 118.700 -0.009 0.000 2.678 220 N HA -0.213 4.512 4.740 -0.025 0.000 0.268 220 N C 0.742 176.260 175.510 0.013 0.000 1.010 220 N CA 1.286 54.332 53.050 -0.007 0.000 0.784 220 N CB -0.737 37.720 38.487 -0.050 0.000 0.905 220 N HN 1.081 nan 8.380 nan 0.000 0.552 221 G N -0.278 108.541 108.800 0.033 0.000 1.676 221 G HA2 -0.183 3.762 3.960 -0.025 0.000 0.199 221 G HA3 -0.183 3.762 3.960 -0.025 0.000 0.199 221 G C -0.684 174.237 174.900 0.034 0.000 1.990 221 G CA 0.018 45.134 45.100 0.026 0.000 1.393 221 G HN 0.430 nan 8.290 nan 0.000 0.449 222 E N 2.000 122.225 120.200 0.041 0.000 2.259 222 E HA 0.452 4.787 4.350 -0.025 0.000 0.281 222 E C 0.264 176.914 176.600 0.083 0.000 1.027 222 E CA -0.243 56.186 56.400 0.049 0.000 0.838 222 E CB 0.551 30.276 29.700 0.042 0.000 1.066 222 E HN 0.456 nan 8.360 nan 0.000 0.401 223 E N 2.431 122.682 120.200 0.085 0.000 2.428 223 E HA -0.011 4.324 4.350 -0.025 0.000 0.257 223 E C -0.405 176.277 176.600 0.138 0.000 1.197 223 E CA -0.134 56.347 56.400 0.134 0.000 0.974 223 E CB 0.484 30.247 29.700 0.106 0.000 0.976 223 E HN 0.325 nan 8.360 nan 0.000 0.463 224 L N 2.435 123.767 121.223 0.182 0.000 2.828 224 L HA 0.193 4.518 4.340 -0.025 0.000 0.233 224 L C 0.929 177.870 176.870 0.118 0.000 1.250 224 L CA 0.361 55.291 54.840 0.149 0.000 1.125 224 L CB -0.578 41.587 42.059 0.177 0.000 1.432 224 L HN 0.617 nan 8.230 nan 0.000 0.444 225 I N 0.291 120.914 120.570 0.088 0.000 2.224 225 I HA -0.458 3.698 4.170 -0.025 0.000 0.223 225 I C 2.478 178.628 176.117 0.056 0.000 0.979 225 I CA 2.321 63.661 61.300 0.065 0.000 1.295 225 I CB -0.165 37.860 38.000 0.041 0.000 1.002 225 I HN 0.695 nan 8.210 nan 0.000 0.381 226 Q N 0.618 120.443 119.800 0.041 0.000 2.170 226 Q HA -0.211 4.114 4.340 -0.025 0.000 0.203 226 Q C 1.429 177.446 176.000 0.028 0.000 0.976 226 Q CA 1.779 57.599 55.803 0.029 0.000 0.858 226 Q CB -0.442 28.308 28.738 0.020 0.000 0.907 226 Q HN 0.598 nan 8.270 nan 0.000 0.433 227 D N 1.573 121.993 120.400 0.033 0.000 2.103 227 D HA -0.126 4.499 4.640 -0.025 0.000 0.199 227 D C 1.262 177.574 176.300 0.020 0.000 0.978 227 D CA 0.573 54.583 54.000 0.016 0.000 0.829 227 D CB -0.478 40.328 40.800 0.010 0.000 0.981 227 D HN 0.373 nan 8.370 nan 0.000 0.464 228 M N 1.901 121.535 119.600 0.056 0.000 2.408 228 M HA -0.059 4.406 4.480 -0.025 0.000 0.363 228 M C 0.017 176.377 176.300 0.101 0.000 1.636 228 M CA 0.383 55.743 55.300 0.101 0.000 1.029 228 M CB 0.435 33.158 32.600 0.206 0.000 2.068 228 M HN -0.119 nan 8.290 nan 0.000 0.466 229 E N 7.393 127.662 120.200 0.115 0.000 2.197 229 E HA 0.560 4.895 4.350 -0.025 0.000 0.281 229 E C -1.592 175.103 176.600 0.158 0.000 0.995 229 E CA -0.824 55.647 56.400 0.119 0.000 0.808 229 E CB 1.000 30.786 29.700 0.142 0.000 1.093 229 E HN 0.818 nan 8.360 nan 0.000 0.394 230 L N 3.029 124.245 121.223 -0.010 0.000 2.470 230 L HA 0.556 4.881 4.340 -0.025 0.000 0.268 230 L C -0.344 176.290 176.870 -0.393 0.000 0.964 230 L CA -1.229 53.507 54.840 -0.173 0.000 0.839 230 L CB 1.269 43.297 42.059 -0.051 0.000 1.276 230 L HN 0.383 nan 8.230 nan 0.000 0.403 231 V N -0.592 118.822 119.914 -0.832 0.000 3.237 231 V HA 0.361 4.467 4.120 -0.025 0.000 0.305 231 V C 0.498 176.365 176.094 -0.377 0.000 1.096 231 V CA -0.409 61.471 62.300 -0.700 0.000 1.130 231 V CB 0.543 31.724 31.823 -1.070 0.000 1.048 231 V HN 0.851 nan 8.190 nan 0.000 0.484 232 E N 1.178 121.233 120.200 -0.242 0.000 2.354 232 E HA 0.210 4.545 4.350 -0.025 0.000 0.269 232 E C 0.263 176.814 176.600 -0.081 0.000 1.036 232 E CA -0.023 56.301 56.400 -0.127 0.000 0.876 232 E CB 0.933 30.583 29.700 -0.084 0.000 1.009 232 E HN 0.865 nan 8.360 nan 0.000 0.416 233 T N 4.028 118.574 114.554 -0.013 0.000 2.905 233 T HA 0.028 4.363 4.350 -0.025 0.000 0.299 233 T C 0.641 175.401 174.700 0.101 0.000 1.024 233 T CA 0.496 62.647 62.100 0.085 0.000 1.151 233 T CB 0.071 69.002 68.868 0.106 0.000 0.987 233 T HN 0.361 nan 8.240 nan 0.000 0.535 234 R N 3.358 123.948 120.500 0.151 0.000 2.795 234 R HA 0.599 4.925 4.340 -0.025 0.000 0.275 234 R C -3.255 173.153 176.300 0.180 0.000 0.981 234 R CA -2.507 53.678 56.100 0.141 0.000 0.917 234 R CB 1.468 31.804 30.300 0.060 0.000 1.202 234 R HN 0.272 nan 8.270 nan 0.000 0.469 235 P HA 0.098 nan 4.420 nan 0.000 0.281 235 P C -0.082 177.114 177.300 -0.173 0.000 1.252 235 P CA -0.143 62.863 63.100 -0.157 0.000 0.778 235 P CB 1.759 33.404 31.700 -0.092 0.000 0.895 236 A N 3.412 126.056 122.820 -0.294 0.000 1.970 236 A HA 0.279 4.584 4.320 -0.025 0.000 0.216 236 A C 1.614 179.112 177.584 -0.143 0.000 1.170 236 A CA 1.342 53.276 52.037 -0.172 0.000 0.645 236 A CB -1.253 17.632 19.000 -0.191 0.000 0.816 236 A HN 0.704 nan 8.150 nan 0.000 0.447 237 G N -0.344 108.339 108.800 -0.196 0.000 2.148 237 G HA2 -0.174 3.772 3.960 -0.025 0.000 0.203 237 G HA3 -0.174 3.772 3.960 -0.025 0.000 0.203 237 G C -0.011 174.811 174.900 -0.130 0.000 0.993 237 G CA 0.770 45.788 45.100 -0.136 0.000 0.661 237 G HN 0.925 nan 8.290 nan 0.000 0.518 238 D N -1.460 118.840 120.400 -0.167 0.000 2.594 238 D HA 0.435 5.060 4.640 -0.025 0.000 0.256 238 D C 1.467 177.678 176.300 -0.149 0.000 1.393 238 D CA 0.663 54.585 54.000 -0.130 0.000 0.797 238 D CB -0.241 40.500 40.800 -0.099 0.000 1.110 238 D HN 1.503 nan 8.370 nan 0.000 0.495 239 G N 0.250 108.923 108.800 -0.212 0.000 2.218 239 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.216 239 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.216 239 G C 0.443 175.197 174.900 -0.243 0.000 0.994 239 G CA 0.306 45.292 45.100 -0.191 0.000 0.637 239 G HN 0.849 nan 8.290 nan 0.000 0.505 240 T N -1.238 113.094 114.554 -0.371 0.000 2.938 240 T HA 0.833 5.168 4.350 -0.025 0.000 0.285 240 T C -0.329 173.845 174.700 -0.877 0.000 1.028 240 T CA -0.867 61.019 62.100 -0.357 0.000 1.005 240 T CB 2.334 71.108 68.868 -0.156 0.000 1.157 240 T HN 0.434 nan 8.240 nan 0.000 0.550 241 F N -0.326 119.332 119.950 -0.488 0.000 2.598 241 F HA 0.656 5.168 4.527 -0.025 0.000 0.327 241 F C 0.356 175.635 175.800 -0.869 0.000 1.057 241 F CA -1.027 56.585 58.000 -0.648 0.000 0.957 241 F CB 2.144 40.793 39.000 -0.584 0.000 1.278 241 F HN 0.558 nan 8.300 nan 0.000 0.484 242 Q N 0.867 120.595 119.800 -0.121 0.000 2.423 242 Q HA 0.662 4.987 4.340 -0.025 0.000 0.278 242 Q C -1.401 174.808 176.000 0.348 0.000 1.097 242 Q CA -1.290 54.620 55.803 0.178 0.000 0.809 242 Q CB 3.776 32.640 28.738 0.210 0.000 1.391 242 Q HN 0.562 nan 8.270 nan 0.000 0.428 243 K N 1.567 122.235 120.400 0.447 0.000 2.598 243 K HA 0.436 4.741 4.320 -0.025 0.000 0.271 243 K C -2.080 174.645 176.600 0.209 0.000 0.947 243 K CA -0.567 55.852 56.287 0.221 0.000 0.854 243 K CB 1.832 34.479 32.500 0.245 0.000 1.401 243 K HN 0.781 nan 8.250 nan 0.000 0.415 244 W N 1.218 122.473 121.300 -0.076 0.000 3.083 244 W HA 0.822 5.467 4.660 -0.024 0.000 0.333 244 W C -1.979 174.439 176.519 -0.169 0.000 1.217 244 W CA -1.078 56.111 57.345 -0.261 0.000 1.170 244 W CB 1.444 30.412 29.460 -0.820 0.000 1.437 244 W HN 0.689 nan 8.180 nan 0.000 0.557 245 A N 2.184 125.282 122.820 0.464 0.000 2.422 245 A HA 0.751 5.056 4.320 -0.025 0.000 0.302 245 A C -0.766 177.190 177.584 0.620 0.000 1.041 245 A CA -0.477 51.855 52.037 0.492 0.000 0.708 245 A CB 1.689 20.870 19.000 0.303 0.000 1.257 245 A HN 0.877 nan 8.150 nan 0.000 0.414 246 S N 0.262 116.252 115.700 0.482 0.000 2.634 246 S HA 0.882 5.337 4.470 -0.025 0.000 0.296 246 S C -0.952 173.592 174.600 -0.095 0.000 1.104 246 S CA -0.742 57.548 58.200 0.150 0.000 0.920 246 S CB 1.666 64.812 63.200 -0.090 0.000 1.111 246 S HN 1.965 nan 8.310 nan 0.000 0.493 247 V N 0.994 120.626 119.914 -0.470 0.000 3.012 247 V HA 0.617 4.723 4.120 -0.025 0.000 0.307 247 V C -1.509 174.255 176.094 -0.550 0.000 1.166 247 V CA -0.653 61.325 62.300 -0.538 0.000 0.974 247 V CB 2.196 33.513 31.823 -0.844 0.000 1.040 247 V HN 0.978 nan 8.190 nan 0.000 0.428 248 V N 6.461 126.134 119.914 -0.402 0.000 2.407 248 V HA 0.702 4.807 4.120 -0.025 0.000 0.278 248 V C -0.001 175.843 176.094 -0.417 0.000 1.037 248 V CA -0.099 61.981 62.300 -0.367 0.000 0.900 248 V CB 1.290 32.974 31.823 -0.232 0.000 0.983 248 V HN 0.952 nan 8.190 nan 0.000 0.459 249 V N 3.093 122.730 119.914 -0.460 0.000 3.102 249 V HA 0.745 4.850 4.120 -0.025 0.000 0.312 249 V C -2.948 173.009 176.094 -0.229 0.000 1.135 249 V CA -3.141 58.901 62.300 -0.431 0.000 1.022 249 V CB 2.128 33.476 31.823 -0.792 0.000 1.056 249 V HN 0.611 nan 8.190 nan 0.000 0.436 250 P HA 0.161 nan 4.420 nan 0.000 0.263 250 P C -0.373 176.906 177.300 -0.034 0.000 1.195 250 P CA 0.048 63.106 63.100 -0.070 0.000 0.762 250 P CB 0.204 31.867 31.700 -0.062 0.000 0.799 251 L N 3.975 125.188 121.223 -0.017 0.000 2.540 251 L HA 0.250 4.576 4.340 -0.025 0.000 0.276 251 L C 1.417 178.325 176.870 0.063 0.000 1.212 251 L CA 1.882 56.745 54.840 0.038 0.000 0.893 251 L CB -1.011 41.070 42.059 0.036 0.000 1.138 251 L HN 0.776 nan 8.230 nan 0.000 0.491 252 G N 3.248 112.119 108.800 0.119 0.000 2.217 252 G HA2 -0.256 3.689 3.960 -0.025 0.000 0.246 252 G HA3 -0.256 3.689 3.960 -0.025 0.000 0.246 252 G C 0.873 175.858 174.900 0.141 0.000 0.990 252 G CA 0.340 45.513 45.100 0.121 0.000 0.627 252 G HN 0.565 nan 8.290 nan 0.000 0.522 253 K N 0.364 120.838 120.400 0.124 0.000 2.399 253 K HA 0.296 4.601 4.320 -0.025 0.000 0.204 253 K C 1.482 178.268 176.600 0.309 0.000 1.023 253 K CA 0.309 56.675 56.287 0.132 0.000 1.127 253 K CB 0.575 33.021 32.500 -0.089 0.000 0.856 253 K HN 0.455 nan 8.250 nan 0.000 0.514 254 E N 0.871 121.259 120.200 0.314 0.000 2.331 254 E HA -0.162 4.173 4.350 -0.025 0.000 0.199 254 E C 1.650 178.541 176.600 0.486 0.000 1.008 254 E CA 0.958 57.593 56.400 0.391 0.000 0.843 254 E CB 0.144 30.163 29.700 0.531 0.000 0.761 254 E HN 0.176 nan 8.360 nan 0.000 0.507 255 Q N -0.501 119.557 119.800 0.429 0.000 2.016 255 Q HA -0.157 4.168 4.340 -0.025 0.000 0.200 255 Q C 1.878 178.089 176.000 0.351 0.000 0.978 255 Q CA 1.272 57.284 55.803 0.348 0.000 0.833 255 Q CB -0.592 28.304 28.738 0.264 0.000 0.895 255 Q HN 0.452 nan 8.270 nan 0.000 0.427 256 Y N -0.182 120.195 120.300 0.127 0.000 2.228 256 Y HA -0.228 4.307 4.550 -0.025 0.000 0.285 256 Y C 0.604 176.421 175.900 -0.139 0.000 1.178 256 Y CA 0.623 58.682 58.100 -0.068 0.000 1.202 256 Y CB -0.738 37.568 38.460 -0.255 0.000 0.974 256 Y HN 0.103 nan 8.280 nan 0.000 0.527 257 Y N -0.164 120.330 120.300 0.323 0.000 2.310 257 Y HA 0.419 4.954 4.550 -0.025 0.000 0.326 257 Y C 0.479 176.651 175.900 0.454 0.000 1.151 257 Y CA -0.995 57.313 58.100 0.347 0.000 1.195 257 Y CB 0.951 39.538 38.460 0.211 0.000 1.210 257 Y HN -0.235 nan 8.280 nan 0.000 0.483 258 T N -0.402 114.535 114.554 0.638 0.000 2.881 258 T HA 0.421 4.756 4.350 -0.025 0.000 0.290 258 T C -0.966 173.825 174.700 0.152 0.000 1.000 258 T CA -0.847 61.467 62.100 0.357 0.000 0.978 258 T CB 0.985 69.961 68.868 0.179 0.000 0.997 258 T HN 0.792 nan 8.240 nan 0.000 0.443 259 c N 4.064 122.402 118.600 -0.436 0.000 2.365 259 c HA 0.604 5.159 4.570 -0.025 0.000 0.351 259 c C -0.417 173.282 174.090 -0.651 0.000 1.240 259 c CA -0.299 55.496 56.329 -0.890 0.000 2.062 259 c CB -0.525 41.226 42.510 -1.265 0.000 2.387 259 c HN 0.984 nan 8.230 nan 0.000 0.537 260 H N 3.845 122.714 119.070 -0.334 0.000 2.547 260 H HA 0.492 5.033 4.556 -0.025 0.000 0.342 260 H C -0.962 174.158 175.328 -0.346 0.000 1.048 260 H CA -0.290 55.567 56.048 -0.317 0.000 1.204 260 H CB 1.948 31.594 29.762 -0.193 0.000 1.493 260 H HN 0.505 nan 8.280 nan 0.000 0.511 261 V N 5.014 124.706 119.914 -0.369 0.000 2.409 261 V HA 0.209 4.314 4.120 -0.025 0.000 0.291 261 V C -0.902 174.981 176.094 -0.352 0.000 1.020 261 V CA -0.723 61.423 62.300 -0.257 0.000 0.848 261 V CB 0.777 32.485 31.823 -0.192 0.000 0.990 261 V HN 0.600 nan 8.190 nan 0.000 0.430 262 Y N 3.811 124.092 120.300 -0.032 0.000 2.334 262 Y HA 0.689 5.224 4.550 -0.025 0.000 0.336 262 Y C -0.024 175.871 175.900 -0.008 0.000 0.960 262 Y CA -0.453 57.638 58.100 -0.014 0.000 1.164 262 Y CB 1.460 39.903 38.460 -0.028 0.000 1.155 262 Y HN 0.776 nan 8.280 nan 0.000 0.478 263 H N 1.696 120.779 119.070 0.022 0.000 2.954 263 H HA 0.170 4.711 4.556 -0.025 0.000 0.361 263 H C 0.429 175.762 175.328 0.008 0.000 1.122 263 H CA -0.812 55.217 56.048 -0.032 0.000 1.217 263 H CB 1.712 31.412 29.762 -0.103 0.000 1.776 263 H HN 0.721 nan 8.280 nan 0.000 0.533 264 Q N 2.462 122.061 119.800 -0.335 0.000 2.364 264 Q HA -0.060 4.265 4.340 -0.025 0.000 0.209 264 Q C 1.300 177.325 176.000 0.041 0.000 0.977 264 Q CA 1.469 57.187 55.803 -0.141 0.000 0.885 264 Q CB 0.111 28.723 28.738 -0.210 0.000 0.941 264 Q HN 0.752 nan 8.270 nan 0.000 0.464 265 G N 1.582 110.563 108.800 0.303 0.000 2.430 265 G HA2 0.037 3.982 3.960 -0.025 0.000 0.216 265 G HA3 0.037 3.982 3.960 -0.025 0.000 0.216 265 G C 0.651 175.672 174.900 0.202 0.000 1.146 265 G CA -0.098 45.203 45.100 0.335 0.000 0.793 265 G HN 0.176 nan 8.290 nan 0.000 0.537 266 L N 1.442 122.779 121.223 0.190 0.000 2.439 266 L HA 0.188 4.513 4.340 -0.025 0.000 0.269 266 L C -0.543 176.369 176.870 0.071 0.000 1.179 266 L CA -1.459 53.440 54.840 0.099 0.000 0.828 266 L CB 1.042 43.142 42.059 0.070 0.000 1.106 266 L HN 0.022 nan 8.230 nan 0.000 0.467 267 P HA -0.110 nan 4.420 nan 0.000 0.219 267 P C -0.203 177.118 177.300 0.034 0.000 1.150 267 P CA 1.155 64.279 63.100 0.039 0.000 0.814 267 P CB 0.283 32.002 31.700 0.031 0.000 0.787 268 E N -1.299 118.917 120.200 0.027 0.000 2.407 268 E HA 0.506 4.841 4.350 -0.025 0.000 0.279 268 E C -3.220 173.374 176.600 -0.009 0.000 1.012 268 E CA -2.460 53.954 56.400 0.023 0.000 0.800 268 E CB 0.569 30.281 29.700 0.020 0.000 1.276 268 E HN -0.266 nan 8.360 nan 0.000 0.452 269 P HA 0.034 nan 4.420 nan 0.000 0.265 269 P C -0.739 176.453 177.300 -0.180 0.000 1.187 269 P CA 0.121 63.106 63.100 -0.192 0.000 0.766 269 P CB 0.357 31.844 31.700 -0.355 0.000 0.820 270 L N 2.475 123.559 121.223 -0.233 0.000 2.312 270 L HA 0.360 4.685 4.340 -0.025 0.000 0.281 270 L C 0.413 177.108 176.870 -0.292 0.000 1.070 270 L CA -0.134 54.590 54.840 -0.194 0.000 0.805 270 L CB 0.894 42.860 42.059 -0.154 0.000 1.174 270 L HN 0.316 nan 8.230 nan 0.000 0.434 271 T N 4.313 118.708 114.554 -0.265 0.000 2.792 271 T HA 0.597 4.932 4.350 -0.025 0.000 0.280 271 T C -0.191 174.353 174.700 -0.261 0.000 0.990 271 T CA -0.492 61.356 62.100 -0.419 0.000 0.960 271 T CB 1.439 70.129 68.868 -0.296 0.000 0.939 271 T HN 0.272 nan 8.240 nan 0.000 0.439 272 L N 2.775 123.825 121.223 -0.289 0.000 2.333 272 L HA 0.749 5.074 4.340 -0.025 0.000 0.269 272 L C 0.095 176.958 176.870 -0.012 0.000 1.010 272 L CA -1.060 53.708 54.840 -0.120 0.000 0.818 272 L CB 2.386 44.373 42.059 -0.119 0.000 1.306 272 L HN 0.505 nan 8.230 nan 0.000 0.430 273 R N 0.801 121.373 120.500 0.120 0.000 2.752 273 R HA 0.367 4.692 4.340 -0.025 0.000 0.271 273 R C -2.045 174.455 176.300 0.333 0.000 1.026 273 R CA -0.701 55.549 56.100 0.250 0.000 0.901 273 R CB 2.718 33.111 30.300 0.156 0.000 1.243 273 R HN 0.705 nan 8.270 nan 0.000 0.463 274 W N 3.570 124.992 121.300 0.203 0.000 2.471 274 W HA 0.388 5.033 4.660 -0.025 0.000 0.318 274 W C -1.389 175.204 176.519 0.123 0.000 1.034 274 W CA -0.422 57.026 57.345 0.171 0.000 1.224 274 W CB 1.690 31.280 29.460 0.217 0.000 1.335 274 W HN 0.478 nan 8.180 nan 0.000 0.452 275 E N 7.210 126.982 120.200 -0.714 0.000 2.113 275 E HA 0.309 4.644 4.350 -0.025 0.000 0.273 275 E C -2.008 174.119 176.600 -0.789 0.000 0.924 275 E CA -1.718 54.333 56.400 -0.580 0.000 0.764 275 E CB 1.761 31.268 29.700 -0.321 0.000 1.104 275 E HN 0.277 nan 8.360 nan 0.000 0.406 276 P HA 0.315 nan 4.420 nan 0.000 0.277 276 P C -2.102 175.087 177.300 -0.185 0.000 1.240 276 P CA -1.094 61.854 63.100 -0.254 0.000 0.798 276 P CB -0.193 31.482 31.700 -0.042 0.000 0.979 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 277 P CB 0.000 31.663 31.700 -0.062 0.000 0.726