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 2zsw_1_G 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.684 174.900 -0.360 0.000 0.946 1 G CA 0.000 44.989 45.100 -0.184 0.000 0.502 2 P HA 0.461 nan 4.420 nan 0.000 0.274 2 P C -1.083 175.916 177.300 -0.503 0.000 1.246 2 P CA -0.032 62.893 63.100 -0.291 0.000 0.795 2 P CB 1.006 32.639 31.700 -0.111 0.000 1.006 3 H N -1.242 117.851 119.070 0.038 0.000 2.949 3 H HA 0.554 5.114 4.556 0.007 0.000 0.356 3 H C -0.379 175.002 175.328 0.087 0.000 1.212 3 H CA -0.538 55.540 56.048 0.050 0.000 1.136 3 H CB 2.030 31.809 29.762 0.029 0.000 1.869 3 H HN 0.517 nan 8.280 nan 0.000 0.556 4 S N 0.915 116.766 115.700 0.253 0.000 2.540 4 S HA 0.469 4.943 4.470 0.007 0.000 0.275 4 S C -1.364 173.369 174.600 0.221 0.000 1.123 4 S CA -0.899 57.445 58.200 0.240 0.000 0.907 4 S CB 2.136 65.486 63.200 0.251 0.000 1.081 4 S HN 0.385 nan 8.310 nan 0.000 0.476 5 L N 2.092 123.464 121.223 0.250 0.000 2.316 5 L HA 0.726 5.070 4.340 0.007 0.000 0.280 5 L C -0.566 176.474 176.870 0.283 0.000 1.006 5 L CA -0.281 54.709 54.840 0.250 0.000 0.836 5 L CB 1.065 43.317 42.059 0.322 0.000 1.221 5 L HN 0.867 nan 8.230 nan 0.000 0.418 6 R N 3.625 124.260 120.500 0.225 0.000 2.670 6 R HA 0.603 4.948 4.340 0.007 0.000 0.289 6 R C -1.651 174.773 176.300 0.207 0.000 0.965 6 R CA -0.526 55.752 56.100 0.297 0.000 0.899 6 R CB 1.857 32.347 30.300 0.317 0.000 1.173 6 R HN 0.533 nan 8.270 nan 0.000 0.456 7 Y N 2.017 122.627 120.300 0.517 0.000 2.352 7 Y HA 0.415 4.971 4.550 0.010 0.000 0.339 7 Y C -0.660 175.522 175.900 0.470 0.000 0.992 7 Y CA -0.569 57.826 58.100 0.490 0.000 1.100 7 Y CB 1.206 39.876 38.460 0.350 0.000 1.192 7 Y HN 0.390 nan 8.280 nan 0.000 0.458 8 F N 2.918 123.061 119.950 0.322 0.000 2.361 8 F HA 0.525 5.058 4.527 0.009 0.000 0.364 8 F C -0.341 175.485 175.800 0.044 0.000 1.117 8 F CA -1.185 56.918 58.000 0.172 0.000 1.071 8 F CB 1.013 40.146 39.000 0.221 0.000 1.188 8 F HN 0.086 nan 8.300 nan 0.000 0.464 9 V N 3.048 122.973 119.914 0.018 0.000 2.513 9 V HA 0.633 4.757 4.120 0.007 0.000 0.299 9 V C -0.298 175.627 176.094 -0.281 0.000 1.035 9 V CA -0.511 61.668 62.300 -0.203 0.000 0.889 9 V CB 2.197 33.870 31.823 -0.250 0.000 0.988 9 V HN 0.757 nan 8.190 nan 0.000 0.440 10 T N 3.432 117.752 114.554 -0.391 0.000 2.881 10 T HA 0.776 5.130 4.350 0.007 0.000 0.290 10 T C -0.521 174.013 174.700 -0.277 0.000 1.000 10 T CA -0.471 61.472 62.100 -0.261 0.000 0.978 10 T CB 1.757 70.533 68.868 -0.153 0.000 0.997 10 T HN 0.927 nan 8.240 nan 0.000 0.443 11 A N 2.467 125.213 122.820 -0.123 0.000 2.353 11 A HA 0.752 5.077 4.320 0.007 0.000 0.299 11 A C -0.921 176.710 177.584 0.079 0.000 1.089 11 A CA -0.684 51.383 52.037 0.050 0.000 0.736 11 A CB 1.121 20.204 19.000 0.138 0.000 1.195 11 A HN 0.689 nan 8.150 nan 0.000 0.447 12 V N 3.096 123.056 119.914 0.078 0.000 2.376 12 V HA 0.455 4.579 4.120 0.007 0.000 0.287 12 V C 0.625 176.765 176.094 0.076 0.000 1.015 12 V CA -0.332 62.005 62.300 0.062 0.000 0.834 12 V CB 1.296 33.130 31.823 0.019 0.000 1.001 12 V HN 1.085 nan 8.190 nan 0.000 0.428 13 S N 5.252 121.012 115.700 0.100 0.000 2.593 13 S HA 0.633 5.108 4.470 0.007 0.000 0.269 13 S C 0.146 174.780 174.600 0.058 0.000 1.334 13 S CA -0.656 57.600 58.200 0.094 0.000 1.015 13 S CB 0.759 64.039 63.200 0.134 0.000 0.912 13 S HN 0.941 nan 8.310 nan 0.000 0.541 14 R N -0.376 120.152 120.500 0.048 0.000 3.033 14 R HA 0.330 4.674 4.340 0.007 0.000 0.236 14 R C -3.506 172.810 176.300 0.027 0.000 1.774 14 R CA -1.377 54.738 56.100 0.025 0.000 1.401 14 R CB -0.374 29.933 30.300 0.012 0.000 1.539 14 R HN 0.368 nan 8.270 nan 0.000 0.618 15 P HA 0.002 nan 4.420 nan 0.000 0.266 15 P C 0.956 178.269 177.300 0.020 0.000 1.193 15 P CA 1.607 64.727 63.100 0.033 0.000 0.770 15 P CB 0.627 32.352 31.700 0.041 0.000 0.836 16 G N 1.537 110.348 108.800 0.018 0.000 2.244 16 G HA2 -0.274 3.690 3.960 0.007 0.000 0.274 16 G HA3 -0.274 3.690 3.960 0.007 0.000 0.274 16 G C 0.499 175.403 174.900 0.008 0.000 1.002 16 G CA 0.509 45.616 45.100 0.012 0.000 0.740 16 G HN 0.530 nan 8.290 nan 0.000 0.516 17 L N -1.244 119.984 121.223 0.009 0.000 2.993 17 L HA 0.530 4.874 4.340 0.007 0.000 0.264 17 L C 1.224 178.097 176.870 0.005 0.000 1.154 17 L CA 0.436 55.278 54.840 0.004 0.000 0.972 17 L CB 0.492 42.552 42.059 0.001 0.000 1.373 17 L HN 0.825 nan 8.230 nan 0.000 0.564 18 G N -0.043 108.764 108.800 0.011 0.000 2.369 18 G HA2 -0.010 3.954 3.960 0.007 0.000 0.295 18 G HA3 -0.010 3.954 3.960 0.007 0.000 0.295 18 G C -1.313 173.599 174.900 0.021 0.000 1.298 18 G CA -0.888 44.219 45.100 0.012 0.000 0.940 18 G HN -0.166 nan 8.290 nan 0.000 0.536 19 E N 0.520 120.734 120.200 0.023 0.000 2.418 19 E HA 0.315 4.670 4.350 0.007 0.000 0.261 19 E C -1.950 174.676 176.600 0.044 0.000 1.070 19 E CA -0.950 55.471 56.400 0.034 0.000 0.931 19 E CB 0.229 29.949 29.700 0.034 0.000 0.954 19 E HN 0.203 nan 8.360 nan 0.000 0.439 20 P HA -0.007 nan 4.420 nan 0.000 0.267 20 P C -0.134 177.219 177.300 0.088 0.000 1.200 20 P CA 0.312 63.460 63.100 0.080 0.000 0.772 20 P CB 0.445 32.210 31.700 0.109 0.000 0.855 21 R N 2.790 123.336 120.500 0.076 0.000 2.349 21 R HA 0.381 4.725 4.340 0.007 0.000 0.299 21 R C -1.454 174.920 176.300 0.124 0.000 1.027 21 R CA -0.464 55.678 56.100 0.069 0.000 0.958 21 R CB 0.317 30.625 30.300 0.013 0.000 1.047 21 R HN 0.482 nan 8.270 nan 0.000 0.468 22 Y N 4.287 124.584 120.300 -0.005 0.000 2.499 22 Y HA 0.508 5.064 4.550 0.010 0.000 0.347 22 Y C -1.229 174.679 175.900 0.012 0.000 0.987 22 Y CA -0.902 57.204 58.100 0.011 0.000 1.044 22 Y CB 2.003 40.519 38.460 0.094 0.000 1.245 22 Y HN 0.600 nan 8.280 nan 0.000 0.461 23 M N 4.396 123.619 119.600 -0.628 0.000 2.371 23 M HA 0.337 4.821 4.480 0.007 0.000 0.287 23 M C -1.675 174.282 176.300 -0.572 0.000 1.149 23 M CA -0.518 54.521 55.300 -0.435 0.000 0.929 23 M CB 2.769 35.220 32.600 -0.249 0.000 1.683 23 M HN 0.659 nan 8.290 nan 0.000 0.470 24 E N 2.131 122.189 120.200 -0.237 0.000 2.165 24 E HA 0.565 4.920 4.350 0.007 0.000 0.266 24 E C -1.471 175.110 176.600 -0.032 0.000 0.889 24 E CA -0.635 55.713 56.400 -0.088 0.000 0.756 24 E CB 2.548 32.297 29.700 0.083 0.000 1.131 24 E HN 0.325 nan 8.360 nan 0.000 0.411 25 V N 2.439 122.406 119.914 0.087 0.000 2.444 25 V HA 0.507 4.631 4.120 0.007 0.000 0.294 25 V C 0.400 176.516 176.094 0.037 0.000 1.022 25 V CA -0.863 61.421 62.300 -0.026 0.000 0.850 25 V CB 1.720 33.518 31.823 -0.042 0.000 0.992 25 V HN 0.746 nan 8.190 nan 0.000 0.426 26 G N 3.204 111.891 108.800 -0.188 0.000 2.367 26 G HA2 0.607 4.571 3.960 0.007 0.000 0.314 26 G HA3 0.607 4.571 3.960 0.007 0.000 0.314 26 G C -1.514 173.225 174.900 -0.267 0.000 1.130 26 G CA -0.252 44.671 45.100 -0.294 0.000 0.864 26 G HN 0.537 nan 8.290 nan 0.000 0.486 27 Y N 0.892 121.299 120.300 0.179 0.000 2.346 27 Y HA 0.366 4.920 4.550 0.006 0.000 0.332 27 Y C -0.167 175.835 175.900 0.171 0.000 0.985 27 Y CA -0.755 57.482 58.100 0.228 0.000 1.112 27 Y CB 2.682 41.148 38.460 0.010 0.000 1.170 27 Y HN 0.321 nan 8.280 nan 0.000 0.447 28 V N 4.268 124.292 119.914 0.183 0.000 2.318 28 V HA 0.191 4.315 4.120 0.007 0.000 0.271 28 V C -0.679 175.503 176.094 0.146 0.000 1.030 28 V CA -0.700 61.608 62.300 0.013 0.000 0.844 28 V CB 0.575 32.252 31.823 -0.243 0.000 1.015 28 V HN 0.900 nan 8.190 nan 0.000 0.460 29 D N 4.344 124.845 120.400 0.169 0.000 2.699 29 D HA -0.180 4.464 4.640 0.007 0.000 0.239 29 D C 0.518 176.917 176.300 0.164 0.000 1.136 29 D CA 1.296 55.396 54.000 0.167 0.000 0.668 29 D CB -0.978 39.930 40.800 0.181 0.000 1.060 29 D HN 0.917 nan 8.370 nan 0.000 0.429 30 D N -3.264 117.237 120.400 0.168 0.000 2.705 30 D HA -0.171 4.473 4.640 0.007 0.000 0.187 30 D C -0.015 176.485 176.300 0.333 0.000 1.015 30 D CA 1.888 55.971 54.000 0.138 0.000 1.030 30 D CB -1.349 39.475 40.800 0.040 0.000 1.100 30 D HN 0.466 nan 8.370 nan 0.000 0.439 31 T N 1.284 116.047 114.554 0.348 0.000 2.761 31 T HA 0.239 4.593 4.350 0.007 0.000 0.296 31 T C 0.338 175.222 174.700 0.306 0.000 0.934 31 T CA -0.346 61.964 62.100 0.351 0.000 1.091 31 T CB 1.420 70.493 68.868 0.341 0.000 0.896 31 T HN 0.150 nan 8.240 nan 0.000 0.515 32 E N 2.467 122.724 120.200 0.095 0.000 2.414 32 E HA 0.108 4.462 4.350 0.007 0.000 0.263 32 E C 0.043 176.635 176.600 -0.013 0.000 1.000 32 E CA -0.165 56.043 56.400 -0.320 0.000 0.914 32 E CB 0.279 29.721 29.700 -0.430 0.000 0.948 32 E HN 0.704 nan 8.360 nan 0.000 0.444 33 F N 3.412 123.200 119.950 -0.270 0.000 2.856 33 F HA 0.239 4.770 4.527 0.007 0.000 0.338 33 F C -0.670 175.009 175.800 -0.201 0.000 1.005 33 F CA -0.252 57.593 58.000 -0.260 0.000 1.155 33 F CB 0.192 39.058 39.000 -0.223 0.000 1.010 33 F HN 0.148 nan 8.300 nan 0.000 0.587 34 V N -0.146 119.249 119.914 -0.865 0.000 2.925 34 V HA 0.731 4.855 4.120 0.007 0.000 0.311 34 V C -0.900 174.969 176.094 -0.375 0.000 1.104 34 V CA -1.097 60.914 62.300 -0.482 0.000 0.954 34 V CB 1.922 33.554 31.823 -0.318 0.000 1.022 34 V HN 0.443 nan 8.190 nan 0.000 0.427 35 R N 2.456 122.757 120.500 -0.331 0.000 2.725 35 R HA 0.750 5.095 4.340 0.007 0.000 0.277 35 R C -2.371 173.638 176.300 -0.485 0.000 0.987 35 R CA -0.631 55.248 56.100 -0.368 0.000 0.901 35 R CB 2.415 32.547 30.300 -0.281 0.000 1.207 35 R HN 0.876 nan 8.270 nan 0.000 0.463 36 F N 2.761 122.326 119.950 -0.642 0.000 2.547 36 F HA 0.415 4.948 4.527 0.010 0.000 0.316 36 F C -1.509 174.130 175.800 -0.269 0.000 1.121 36 F CA -0.621 57.069 58.000 -0.517 0.000 0.911 36 F CB 1.906 40.517 39.000 -0.648 0.000 1.179 36 F HN 0.481 nan 8.300 nan 0.000 0.443 37 D N 2.645 122.512 120.400 -0.889 0.000 2.696 37 D HA 0.200 4.844 4.640 0.007 0.000 0.251 37 D C 0.376 176.242 176.300 -0.723 0.000 1.188 37 D CA -0.101 53.539 54.000 -0.599 0.000 0.876 37 D CB 2.134 42.718 40.800 -0.359 0.000 1.334 37 D HN 0.485 nan 8.370 nan 0.000 0.540 38 S N 2.219 117.666 115.700 -0.422 0.000 2.515 38 S HA -0.064 4.410 4.470 0.007 0.000 0.231 38 S C 0.541 175.051 174.600 -0.150 0.000 0.987 38 S CA 0.140 58.199 58.200 -0.235 0.000 0.936 38 S CB -0.014 63.234 63.200 0.080 0.000 0.766 38 S HN 0.448 nan 8.310 nan 0.000 0.528 39 D N 2.861 123.170 120.400 -0.151 0.000 2.441 39 D HA 0.538 5.183 4.640 0.007 0.000 0.243 39 D C -0.147 176.082 176.300 -0.118 0.000 1.257 39 D CA 0.588 54.525 54.000 -0.105 0.000 1.027 39 D CB 0.310 41.056 40.800 -0.089 0.000 1.084 39 D HN 0.578 nan 8.370 nan 0.000 0.514 40 A N 1.211 123.974 122.820 -0.094 0.000 2.586 40 A HA 0.446 4.770 4.320 0.007 0.000 0.298 40 A C 0.704 178.262 177.584 -0.043 0.000 1.013 40 A CA -0.070 51.920 52.037 -0.078 0.000 0.707 40 A CB 0.453 19.389 19.000 -0.106 0.000 1.276 40 A HN 0.232 nan 8.150 nan 0.000 0.414 41 E N 0.865 121.048 120.200 -0.029 0.000 2.110 41 E HA -0.135 4.220 4.350 0.007 0.000 0.193 41 E C 0.618 177.219 176.600 0.002 0.000 0.988 41 E CA 1.898 58.292 56.400 -0.010 0.000 0.804 41 E CB -0.134 29.560 29.700 -0.010 0.000 0.745 41 E HN 0.784 nan 8.360 nan 0.000 0.458 42 N N 0.540 119.237 118.700 -0.004 0.000 2.790 42 N HA 0.268 5.012 4.740 0.007 0.000 0.256 42 N C -3.083 172.435 175.510 0.013 0.000 1.409 42 N CA -2.133 50.927 53.050 0.017 0.000 0.799 42 N CB 1.292 39.789 38.487 0.016 0.000 1.170 42 N HN 0.037 nan 8.380 nan 0.000 0.507 43 P HA 0.346 nan 4.420 nan 0.000 0.275 43 P C -0.585 176.800 177.300 0.142 0.000 1.228 43 P CA -0.062 63.007 63.100 -0.052 0.000 0.786 43 P CB 1.056 32.665 31.700 -0.152 0.000 0.927 44 R N 1.216 121.769 120.500 0.088 0.000 2.698 44 R HA 0.338 4.683 4.340 0.007 0.000 0.275 44 R C -0.921 175.590 176.300 0.351 0.000 1.001 44 R CA -0.882 55.382 56.100 0.273 0.000 0.896 44 R CB 1.323 31.688 30.300 0.107 0.000 1.218 44 R HN 0.392 nan 8.270 nan 0.000 0.462 45 Y N 1.669 122.203 120.300 0.391 0.000 2.620 45 Y HA -0.022 4.532 4.550 0.006 0.000 0.330 45 Y C 0.357 176.300 175.900 0.071 0.000 1.186 45 Y CA 1.156 59.457 58.100 0.335 0.000 1.467 45 Y CB 0.607 39.288 38.460 0.368 0.000 1.262 45 Y HN 0.362 nan 8.280 nan 0.000 0.550 46 E N 6.418 126.598 120.200 -0.034 0.000 2.256 46 E HA 0.342 4.696 4.350 0.007 0.000 0.267 46 E C -2.539 173.890 176.600 -0.284 0.000 0.892 46 E CA -2.424 53.781 56.400 -0.326 0.000 0.775 46 E CB 1.604 31.140 29.700 -0.273 0.000 1.207 46 E HN 0.319 nan 8.360 nan 0.000 0.420 47 P HA 0.105 nan 4.420 nan 0.000 0.272 47 P C -0.231 176.944 177.300 -0.208 0.000 1.223 47 P CA -0.210 62.784 63.100 -0.176 0.000 0.784 47 P CB 0.995 32.582 31.700 -0.189 0.000 0.923 48 R N 0.016 120.390 120.500 -0.210 0.000 2.541 48 R HA 0.440 4.784 4.340 0.007 0.000 0.332 48 R C 0.169 176.344 176.300 -0.210 0.000 0.951 48 R CA -0.195 55.783 56.100 -0.204 0.000 1.136 48 R CB 0.442 30.616 30.300 -0.209 0.000 1.449 48 R HN 0.543 nan 8.270 nan 0.000 0.531 49 A N 0.756 123.379 122.820 -0.329 0.000 2.386 49 A HA 0.551 4.875 4.320 0.007 0.000 0.311 49 A C 0.844 178.150 177.584 -0.463 0.000 1.068 49 A CA -0.586 51.187 52.037 -0.440 0.000 0.743 49 A CB 2.134 20.670 19.000 -0.773 0.000 1.258 49 A HN -0.004 nan 8.150 nan 0.000 0.429 50 R N 1.781 122.138 120.500 -0.238 0.000 2.096 50 R HA -0.165 4.179 4.340 0.007 0.000 0.240 50 R C 1.806 178.087 176.300 -0.032 0.000 1.139 50 R CA 3.022 59.067 56.100 -0.091 0.000 0.952 50 R CB -0.453 29.855 30.300 0.014 0.000 0.854 50 R HN 0.956 nan 8.270 nan 0.000 0.436 51 W N -0.941 120.407 121.300 0.080 0.000 2.387 51 W HA -0.169 4.495 4.660 0.006 0.000 0.272 51 W C 1.052 177.654 176.519 0.137 0.000 1.224 51 W CA 0.376 57.776 57.345 0.092 0.000 1.210 51 W CB -0.791 28.712 29.460 0.071 0.000 1.125 51 W HN 0.077 nan 8.180 nan 0.000 0.572 52 M N 1.417 120.888 119.600 -0.215 0.000 2.374 52 M HA -0.095 4.389 4.480 0.007 0.000 0.264 52 M C 1.869 178.332 176.300 0.271 0.000 1.067 52 M CA 1.178 56.483 55.300 0.008 0.000 1.103 52 M CB -1.043 31.468 32.600 -0.148 0.000 1.402 52 M HN 0.012 nan 8.290 nan 0.000 0.444 53 E N 0.323 120.635 120.200 0.187 0.000 2.331 53 E HA -0.194 4.161 4.350 0.007 0.000 0.199 53 E C 1.738 178.493 176.600 0.259 0.000 1.008 53 E CA 0.767 57.298 56.400 0.219 0.000 0.843 53 E CB -0.197 29.560 29.700 0.095 0.000 0.761 53 E HN 0.648 nan 8.360 nan 0.000 0.507 54 Q N 0.427 120.369 119.800 0.237 0.000 2.364 54 Q HA -0.061 4.284 4.340 0.007 0.000 0.207 54 Q C 0.326 176.436 176.000 0.182 0.000 0.970 54 Q CA 0.505 56.427 55.803 0.198 0.000 0.888 54 Q CB 0.140 28.994 28.738 0.193 0.000 0.951 54 Q HN 0.187 nan 8.270 nan 0.000 0.469 55 E N 0.905 121.215 120.200 0.183 0.000 2.373 55 E HA 0.180 4.534 4.350 0.007 0.000 0.267 55 E C 0.159 176.890 176.600 0.219 0.000 1.032 55 E CA 0.075 56.496 56.400 0.034 0.000 0.889 55 E CB 0.852 30.262 29.700 -0.485 0.000 0.984 55 E HN 0.172 nan 8.360 nan 0.000 0.425 56 G N 2.332 111.228 108.800 0.160 0.000 2.580 56 G HA2 0.223 4.187 3.960 0.007 0.000 0.278 56 G HA3 0.223 4.187 3.960 0.007 0.000 0.278 56 G C -1.669 173.410 174.900 0.298 0.000 1.212 56 G CA -1.082 44.151 45.100 0.222 0.000 0.939 56 G HN 0.263 nan 8.290 nan 0.000 0.513 57 P HA -0.058 nan 4.420 nan 0.000 0.216 57 P C 1.845 179.291 177.300 0.242 0.000 1.150 57 P CA 1.209 64.486 63.100 0.296 0.000 0.843 57 P CB 0.155 31.965 31.700 0.183 0.000 0.787 58 E N -1.534 118.764 120.200 0.164 0.000 2.110 58 E HA -0.237 4.117 4.350 0.007 0.000 0.193 58 E C 2.009 178.639 176.600 0.051 0.000 0.988 58 E CA 1.124 57.586 56.400 0.103 0.000 0.804 58 E CB -1.779 27.978 29.700 0.096 0.000 0.745 58 E HN 0.504 nan 8.360 nan 0.000 0.458 59 Y N -0.187 120.051 120.300 -0.103 0.000 2.181 59 Y HA -0.189 4.366 4.550 0.009 0.000 0.288 59 Y C 1.932 177.601 175.900 -0.384 0.000 1.146 59 Y CA 1.585 59.494 58.100 -0.317 0.000 1.164 59 Y CB -0.406 37.744 38.460 -0.516 0.000 0.982 59 Y HN 0.191 nan 8.280 nan 0.000 0.515 60 W N 0.338 121.609 121.300 -0.048 0.000 2.409 60 W HA -0.048 4.616 4.660 0.007 0.000 0.299 60 W C 2.467 178.904 176.519 -0.136 0.000 1.203 60 W CA 0.992 58.269 57.345 -0.113 0.000 1.298 60 W CB -0.623 28.886 29.460 0.081 0.000 1.127 60 W HN 0.048 nan 8.180 nan 0.000 0.528 61 E N 0.860 121.142 120.200 0.137 0.000 2.070 61 E HA -0.243 4.112 4.350 0.007 0.000 0.197 61 E C 2.332 178.895 176.600 -0.062 0.000 1.004 61 E CA 1.991 58.424 56.400 0.056 0.000 0.805 61 E CB -0.364 29.372 29.700 0.060 0.000 0.744 61 E HN -0.104 nan 8.360 nan 0.000 0.451 62 R N -0.202 120.204 120.500 -0.156 0.000 2.073 62 R HA -0.053 4.291 4.340 0.007 0.000 0.234 62 R C 2.264 178.357 176.300 -0.346 0.000 1.134 62 R CA 1.631 57.598 56.100 -0.222 0.000 0.952 62 R CB -0.811 29.355 30.300 -0.222 0.000 0.850 62 R HN 0.401 nan 8.270 nan 0.000 0.433 63 E N -0.465 119.398 120.200 -0.561 0.000 2.072 63 E HA -0.070 4.284 4.350 0.007 0.000 0.191 63 E C 2.174 178.460 176.600 -0.522 0.000 0.985 63 E CA 1.916 57.852 56.400 -0.774 0.000 0.801 63 E CB -0.815 28.079 29.700 -1.343 0.000 0.750 63 E HN 0.466 nan 8.360 nan 0.000 0.452 64 T N 2.424 116.856 114.554 -0.205 0.000 2.607 64 T HA -0.189 4.165 4.350 0.007 0.000 0.267 64 T C 1.796 176.414 174.700 -0.137 0.000 1.049 64 T CA 1.498 63.599 62.100 0.001 0.000 1.162 64 T CB -0.173 68.788 68.868 0.155 0.000 0.863 64 T HN 0.101 nan 8.240 nan 0.000 0.424 65 Q N 0.837 120.570 119.800 -0.112 0.000 2.096 65 Q HA -0.067 4.278 4.340 0.007 0.000 0.204 65 Q C 2.271 178.177 176.000 -0.157 0.000 0.982 65 Q CA 1.371 57.112 55.803 -0.104 0.000 0.850 65 Q CB -0.425 28.268 28.738 -0.075 0.000 0.901 65 Q HN 0.540 nan 8.270 nan 0.000 0.422 66 K N 0.325 120.599 120.400 -0.211 0.000 2.097 66 K HA -0.073 4.251 4.320 0.007 0.000 0.206 66 K C 1.965 178.437 176.600 -0.214 0.000 1.049 66 K CA 1.080 57.239 56.287 -0.213 0.000 0.933 66 K CB -0.019 32.323 32.500 -0.263 0.000 0.717 66 K HN 0.142 nan 8.250 nan 0.000 0.442 67 A N 1.423 124.067 122.820 -0.293 0.000 1.872 67 A HA -0.127 4.197 4.320 0.007 0.000 0.214 67 A C 1.878 179.244 177.584 -0.362 0.000 1.187 67 A CA 1.414 53.249 52.037 -0.337 0.000 0.614 67 A CB -0.383 18.168 19.000 -0.749 0.000 0.826 67 A HN 0.253 nan 8.150 nan 0.000 0.442 68 K N -0.684 119.497 120.400 -0.365 0.000 2.059 68 K HA -0.204 4.120 4.320 0.007 0.000 0.212 68 K C 2.114 178.636 176.600 -0.130 0.000 1.050 68 K CA 1.424 57.636 56.287 -0.126 0.000 0.927 68 K CB -0.633 31.847 32.500 -0.034 0.000 0.714 68 K HN 0.493 nan 8.250 nan 0.000 0.447 69 G N 1.687 110.407 108.800 -0.133 0.000 2.514 69 G HA2 -0.319 3.645 3.960 0.007 0.000 0.217 69 G HA3 -0.319 3.645 3.960 0.007 0.000 0.217 69 G C 1.341 176.164 174.900 -0.128 0.000 1.198 69 G CA 1.167 46.199 45.100 -0.113 0.000 0.780 69 G HN 0.233 nan 8.290 nan 0.000 0.565 70 N N 0.492 119.113 118.700 -0.132 0.000 2.104 70 N HA -0.108 4.636 4.740 0.007 0.000 0.190 70 N C 2.062 177.435 175.510 -0.229 0.000 1.024 70 N CA 1.349 54.356 53.050 -0.071 0.000 0.853 70 N CB -0.477 38.073 38.487 0.106 0.000 1.008 70 N HN 0.657 nan 8.380 nan 0.000 0.424 71 E N 0.560 120.362 120.200 -0.664 0.000 2.070 71 E HA -0.305 4.050 4.350 0.007 0.000 0.197 71 E C 2.045 178.493 176.600 -0.253 0.000 1.004 71 E CA 2.037 57.919 56.400 -0.863 0.000 0.805 71 E CB -0.099 29.303 29.700 -0.498 0.000 0.744 71 E HN 0.511 nan 8.360 nan 0.000 0.451 72 Q N 0.481 120.191 119.800 -0.151 0.000 2.119 72 Q HA -0.126 4.218 4.340 0.007 0.000 0.201 72 Q C 2.132 178.094 176.000 -0.064 0.000 0.972 72 Q CA 1.778 57.538 55.803 -0.071 0.000 0.847 72 Q CB -1.081 27.622 28.738 -0.058 0.000 0.903 72 Q HN 0.353 nan 8.270 nan 0.000 0.433 73 S N -0.863 114.780 115.700 -0.095 0.000 2.359 73 S HA -0.101 4.374 4.470 0.007 0.000 0.224 73 S C 1.717 176.222 174.600 -0.159 0.000 1.035 73 S CA 1.542 59.656 58.200 -0.143 0.000 1.018 73 S CB -0.480 62.597 63.200 -0.205 0.000 0.876 73 S HN 0.675 nan 8.310 nan 0.000 0.448 74 F N 1.770 121.689 119.950 -0.051 0.000 2.269 74 F HA 0.093 4.637 4.527 0.028 0.000 0.301 74 F C 2.520 178.325 175.800 0.009 0.000 1.082 74 F CA 1.118 59.130 58.000 0.020 0.000 1.360 74 F CB -0.371 38.685 39.000 0.093 0.000 1.041 74 F HN 0.161 nan 8.300 nan 0.000 0.512 75 R N 0.480 121.058 120.500 0.131 0.000 2.083 75 R HA -0.166 4.178 4.340 0.007 0.000 0.237 75 R C 2.048 178.367 176.300 0.031 0.000 1.137 75 R CA 1.907 58.052 56.100 0.075 0.000 0.951 75 R CB -0.548 29.773 30.300 0.036 0.000 0.851 75 R HN 0.192 nan 8.270 nan 0.000 0.434 76 V N 1.268 121.177 119.914 -0.009 0.000 2.427 76 V HA -0.199 3.926 4.120 0.007 0.000 0.248 76 V C 1.608 177.657 176.094 -0.075 0.000 1.051 76 V CA 1.956 64.228 62.300 -0.047 0.000 1.048 76 V CB -0.507 31.278 31.823 -0.064 0.000 0.666 76 V HN 0.315 nan 8.190 nan 0.000 0.456 77 D N 0.240 120.602 120.400 -0.063 0.000 2.144 77 D HA -0.110 4.534 4.640 0.007 0.000 0.199 77 D C 2.100 178.344 176.300 -0.093 0.000 0.984 77 D CA 1.111 55.054 54.000 -0.095 0.000 0.834 77 D CB -0.242 40.519 40.800 -0.065 0.000 0.955 77 D HN 0.334 nan 8.370 nan 0.000 0.465 78 L N 0.117 121.347 121.223 0.012 0.000 2.046 78 L HA -0.173 4.172 4.340 0.007 0.000 0.208 78 L C 2.723 179.561 176.870 -0.054 0.000 1.077 78 L CA 0.904 55.760 54.840 0.027 0.000 0.747 78 L CB -0.240 41.887 42.059 0.113 0.000 0.896 78 L HN -0.110 nan 8.230 nan 0.000 0.432 79 R N -1.002 119.463 120.500 -0.058 0.000 2.096 79 R HA -0.109 4.235 4.340 0.007 0.000 0.235 79 R C 2.365 178.571 176.300 -0.157 0.000 1.127 79 R CA 1.606 57.659 56.100 -0.078 0.000 0.968 79 R CB -1.385 28.882 30.300 -0.056 0.000 0.861 79 R HN 0.508 nan 8.270 nan 0.000 0.440 80 T N 1.364 115.776 114.554 -0.238 0.000 2.777 80 T HA 0.049 4.403 4.350 0.007 0.000 0.266 80 T C 1.877 176.214 174.700 -0.606 0.000 1.040 80 T CA 1.328 63.171 62.100 -0.429 0.000 1.141 80 T CB -0.217 68.364 68.868 -0.477 0.000 0.868 80 T HN 0.186 nan 8.240 nan 0.000 0.444 81 L N 0.544 121.468 121.223 -0.499 0.000 2.083 81 L HA -0.052 4.293 4.340 0.007 0.000 0.209 81 L C 2.440 179.239 176.870 -0.119 0.000 1.083 81 L CA 0.989 55.570 54.840 -0.432 0.000 0.752 81 L CB -0.648 40.970 42.059 -0.734 0.000 0.899 81 L HN 0.259 nan 8.230 nan 0.000 0.433 82 L N -0.348 120.801 121.223 -0.123 0.000 2.043 82 L HA -0.216 4.128 4.340 0.007 0.000 0.212 82 L C 2.634 179.501 176.870 -0.005 0.000 1.075 82 L CA 1.589 56.398 54.840 -0.050 0.000 0.752 82 L CB -1.166 40.851 42.059 -0.069 0.000 0.891 82 L HN 0.355 nan 8.230 nan 0.000 0.432 83 G N -1.453 107.300 108.800 -0.078 0.000 2.408 83 G HA2 -0.255 3.710 3.960 0.007 0.000 0.217 83 G HA3 -0.255 3.710 3.960 0.007 0.000 0.217 83 G C 1.323 176.263 174.900 0.067 0.000 1.150 83 G CA 0.348 45.426 45.100 -0.038 0.000 0.776 83 G HN 0.206 nan 8.290 nan 0.000 0.542 84 Y N -0.315 119.921 120.300 -0.107 0.000 2.200 84 Y HA 0.035 4.583 4.550 -0.003 0.000 0.290 84 Y C 2.215 177.976 175.900 -0.232 0.000 1.137 84 Y CA 0.039 58.010 58.100 -0.215 0.000 1.163 84 Y CB -0.776 37.469 38.460 -0.358 0.000 0.988 84 Y HN 0.288 nan 8.280 nan 0.000 0.518 85 Y N -0.186 120.196 120.300 0.137 0.000 2.466 85 Y HA 0.086 4.640 4.550 0.008 0.000 0.272 85 Y C 1.084 177.026 175.900 0.071 0.000 1.169 85 Y CA 0.138 58.302 58.100 0.107 0.000 1.285 85 Y CB -0.320 38.221 38.460 0.136 0.000 1.078 85 Y HN 0.135 nan 8.280 nan 0.000 0.523 86 N N 1.130 119.932 118.700 0.169 0.000 2.735 86 N HA -0.240 4.504 4.740 0.007 0.000 0.248 86 N C -0.924 174.650 175.510 0.106 0.000 1.083 86 N CA 0.588 53.703 53.050 0.108 0.000 0.703 86 N CB -1.094 37.446 38.487 0.088 0.000 1.005 86 N HN 0.468 nan 8.380 nan 0.000 0.550 87 Q N -0.010 119.855 119.800 0.108 0.000 2.235 87 Q HA 0.391 4.736 4.340 0.007 0.000 0.250 87 Q C 0.513 176.553 176.000 0.066 0.000 0.909 87 Q CA -0.263 55.593 55.803 0.088 0.000 0.910 87 Q CB 1.150 29.921 28.738 0.055 0.000 1.223 87 Q HN 0.496 nan 8.270 nan 0.000 0.432 88 S N 0.827 116.575 115.700 0.080 0.000 2.569 88 S HA 0.097 4.571 4.470 0.007 0.000 0.274 88 S C 1.216 175.862 174.600 0.077 0.000 1.353 88 S CA 0.198 58.439 58.200 0.068 0.000 1.023 88 S CB 0.879 64.118 63.200 0.065 0.000 0.876 88 S HN 0.763 nan 8.310 nan 0.000 0.540 89 K N 1.727 122.161 120.400 0.057 0.000 2.211 89 K HA 0.119 4.443 4.320 0.007 0.000 0.203 89 K C 2.095 178.740 176.600 0.075 0.000 1.050 89 K CA 1.481 57.801 56.287 0.055 0.000 0.945 89 K CB -1.467 31.054 32.500 0.035 0.000 0.732 89 K HN 0.967 nan 8.250 nan 0.000 0.451 90 G N 0.372 109.216 108.800 0.073 0.000 2.880 90 G HA2 0.322 4.286 3.960 0.007 0.000 0.209 90 G HA3 0.322 4.286 3.960 0.007 0.000 0.209 90 G C 0.893 175.832 174.900 0.065 0.000 1.157 90 G CA 0.458 45.594 45.100 0.060 0.000 0.779 90 G HN 0.758 nan 8.290 nan 0.000 0.539 91 G N 0.184 109.054 108.800 0.116 0.000 2.432 91 G HA2 0.372 4.336 3.960 0.007 0.000 0.257 91 G HA3 0.372 4.336 3.960 0.007 0.000 0.257 91 G C 0.021 174.946 174.900 0.042 0.000 1.238 91 G CA 0.067 45.197 45.100 0.050 0.000 0.838 91 G HN 0.196 nan 8.290 nan 0.000 0.547 92 S N 1.137 116.754 115.700 -0.139 0.000 2.523 92 S HA 0.381 4.855 4.470 0.007 0.000 0.275 92 S C -0.126 174.267 174.600 -0.345 0.000 1.281 92 S CA -0.615 57.518 58.200 -0.111 0.000 1.050 92 S CB 0.022 63.162 63.200 -0.099 0.000 0.937 92 S HN 0.604 nan 8.310 nan 0.000 0.492 93 H N 1.949 121.011 119.070 -0.013 0.000 2.894 93 H HA 0.474 5.035 4.556 0.009 0.000 0.368 93 H C -0.814 174.505 175.328 -0.016 0.000 1.181 93 H CA -0.797 55.212 56.048 -0.065 0.000 1.146 93 H CB 2.042 31.795 29.762 -0.014 0.000 1.839 93 H HN 0.509 nan 8.280 nan 0.000 0.557 94 T N 2.296 116.876 114.554 0.043 0.000 2.881 94 T HA 0.386 4.741 4.350 0.007 0.000 0.291 94 T C 0.235 175.028 174.700 0.155 0.000 0.990 94 T CA -0.579 61.557 62.100 0.060 0.000 0.976 94 T CB 0.865 69.720 68.868 -0.022 0.000 0.970 94 T HN 0.279 nan 8.240 nan 0.000 0.438 95 I N 3.130 123.826 120.570 0.210 0.000 2.353 95 I HA 0.391 4.566 4.170 0.007 0.000 0.293 95 I C 0.219 176.369 176.117 0.055 0.000 0.992 95 I CA -0.560 60.877 61.300 0.229 0.000 1.268 95 I CB 1.309 39.506 38.000 0.329 0.000 1.387 95 I HN 0.426 nan 8.210 nan 0.000 0.478 96 Q N 4.846 124.672 119.800 0.043 0.000 2.375 96 Q HA 0.730 5.074 4.340 0.007 0.000 0.271 96 Q C -1.465 174.466 176.000 -0.115 0.000 1.074 96 Q CA -0.802 54.966 55.803 -0.059 0.000 0.808 96 Q CB 3.449 32.171 28.738 -0.025 0.000 1.327 96 Q HN 0.393 nan 8.270 nan 0.000 0.441 97 V N 2.857 122.646 119.914 -0.208 0.000 2.789 97 V HA 0.541 4.665 4.120 0.007 0.000 0.311 97 V C -0.804 175.152 176.094 -0.229 0.000 1.073 97 V CA -0.660 61.485 62.300 -0.258 0.000 0.921 97 V CB 2.165 33.766 31.823 -0.371 0.000 1.009 97 V HN 0.672 nan 8.190 nan 0.000 0.426 98 I N 3.199 123.654 120.570 -0.191 0.000 2.382 98 I HA 0.537 4.711 4.170 0.007 0.000 0.286 98 I C -0.253 175.892 176.117 0.046 0.000 1.002 98 I CA -0.071 61.062 61.300 -0.279 0.000 1.135 98 I CB 1.826 39.531 38.000 -0.491 0.000 1.288 98 I HN 0.643 nan 8.210 nan 0.000 0.448 99 S N 4.792 120.607 115.700 0.192 0.000 2.557 99 S HA 0.961 5.436 4.470 0.007 0.000 0.291 99 S C -0.456 174.466 174.600 0.538 0.000 1.116 99 S CA -0.100 58.332 58.200 0.385 0.000 0.992 99 S CB 1.719 65.137 63.200 0.363 0.000 1.028 99 S HN 1.024 nan 8.310 nan 0.000 0.484 100 G N 1.617 110.769 108.800 0.588 0.000 2.359 100 G HA2 0.341 4.305 3.960 0.007 0.000 0.293 100 G HA3 0.341 4.305 3.960 0.007 0.000 0.293 100 G C -0.765 174.444 174.900 0.515 0.000 1.300 100 G CA -0.106 45.343 45.100 0.582 0.000 0.888 100 G HN 1.764 nan 8.290 nan 0.000 0.541 101 c N -1.255 117.575 118.600 0.382 0.000 2.614 101 c HA 0.914 5.488 4.570 0.007 0.000 0.320 101 c C -0.274 173.971 174.090 0.257 0.000 1.200 101 c CA -0.967 55.495 56.329 0.221 0.000 1.700 101 c CB 1.594 44.164 42.510 0.101 0.000 2.275 101 c HN 0.978 nan 8.230 nan 0.000 0.492 102 E N 1.111 121.390 120.200 0.132 0.000 2.145 102 E HA 0.566 4.921 4.350 0.007 0.000 0.270 102 E C -0.858 175.780 176.600 0.062 0.000 0.906 102 E CA -0.423 56.062 56.400 0.142 0.000 0.761 102 E CB 1.832 31.616 29.700 0.141 0.000 1.116 102 E HN 0.888 nan 8.360 nan 0.000 0.408 103 V N 2.035 121.997 119.914 0.080 0.000 2.495 103 V HA 0.800 4.924 4.120 0.007 0.000 0.298 103 V C 0.447 176.558 176.094 0.027 0.000 1.031 103 V CA -0.298 62.031 62.300 0.047 0.000 0.871 103 V CB 1.279 33.136 31.823 0.056 0.000 0.988 103 V HN 0.662 nan 8.190 nan 0.000 0.432 104 G N 3.416 112.216 108.800 0.000 0.000 2.712 104 G HA2 0.304 4.268 3.960 0.007 0.000 0.258 104 G HA3 0.304 4.268 3.960 0.007 0.000 0.258 104 G C 0.994 175.887 174.900 -0.012 0.000 1.241 104 G CA 0.102 45.190 45.100 -0.021 0.000 0.923 104 G HN 1.638 nan 8.290 nan 0.000 0.548 105 S N -0.866 114.818 115.700 -0.028 0.000 2.522 105 S HA -0.092 4.383 4.470 0.007 0.000 0.227 105 S C 1.478 176.080 174.600 0.002 0.000 0.986 105 S CA 1.276 59.471 58.200 -0.008 0.000 0.929 105 S CB -0.016 63.169 63.200 -0.025 0.000 0.769 105 S HN 0.698 nan 8.310 nan 0.000 0.529 106 D N 0.918 121.314 120.400 -0.006 0.000 2.323 106 D HA 0.174 4.818 4.640 0.007 0.000 0.209 106 D C 1.520 177.816 176.300 -0.007 0.000 0.973 106 D CA 0.873 54.868 54.000 -0.008 0.000 0.874 106 D CB -0.804 39.988 40.800 -0.013 0.000 0.930 106 D HN 0.594 nan 8.370 nan 0.000 0.521 107 G N -0.758 108.042 108.800 -0.000 0.000 2.179 107 G HA2 -0.270 3.694 3.960 0.007 0.000 0.220 107 G HA3 -0.270 3.694 3.960 0.007 0.000 0.220 107 G C 0.444 175.340 174.900 -0.007 0.000 0.990 107 G CA 0.069 45.169 45.100 -0.000 0.000 0.646 107 G HN 0.440 nan 8.290 nan 0.000 0.517 108 R N -1.060 119.434 120.500 -0.010 0.000 2.577 108 R HA 0.680 5.024 4.340 0.007 0.000 0.269 108 R C 0.343 176.635 176.300 -0.013 0.000 1.084 108 R CA -0.230 55.861 56.100 -0.015 0.000 1.163 108 R CB 1.132 31.421 30.300 -0.018 0.000 1.100 108 R HN 0.671 nan 8.270 nan 0.000 0.547 109 L N 2.021 123.232 121.223 -0.020 0.000 2.313 109 L HA 0.265 4.610 4.340 0.007 0.000 0.282 109 L C 0.904 177.753 176.870 -0.036 0.000 1.092 109 L CA 0.531 55.356 54.840 -0.025 0.000 0.831 109 L CB 0.372 42.411 42.059 -0.033 0.000 1.159 109 L HN 0.658 nan 8.230 nan 0.000 0.442 110 L N 4.575 125.776 121.223 -0.038 0.000 2.084 110 L HA 0.167 4.512 4.340 0.007 0.000 0.202 110 L C 0.690 177.511 176.870 -0.082 0.000 1.074 110 L CA 0.682 55.493 54.840 -0.047 0.000 0.757 110 L CB -0.178 41.862 42.059 -0.032 0.000 0.918 110 L HN 0.726 nan 8.230 nan 0.000 0.444 111 R N -1.303 119.114 120.500 -0.137 0.000 2.710 111 R HA 0.623 4.968 4.340 0.007 0.000 0.270 111 R C -0.916 175.171 176.300 -0.356 0.000 1.021 111 R CA -0.714 55.247 56.100 -0.232 0.000 0.889 111 R CB 1.016 31.154 30.300 -0.270 0.000 1.243 111 R HN -0.100 nan 8.270 nan 0.000 0.464 112 G N 0.992 109.595 108.800 -0.328 0.000 2.448 112 G HA2 0.620 4.585 3.960 0.007 0.000 0.324 112 G HA3 0.620 4.585 3.960 0.007 0.000 0.324 112 G C -1.607 173.130 174.900 -0.271 0.000 1.203 112 G CA -0.762 44.190 45.100 -0.247 0.000 0.954 112 G HN 0.410 nan 8.290 nan 0.000 0.480 113 Y N -0.210 120.186 120.300 0.161 0.000 2.350 113 Y HA 0.602 5.156 4.550 0.005 0.000 0.338 113 Y C 0.173 176.217 175.900 0.241 0.000 0.961 113 Y CA -0.983 57.223 58.100 0.177 0.000 1.100 113 Y CB 2.737 41.289 38.460 0.153 0.000 1.179 113 Y HN 0.472 nan 8.280 nan 0.000 0.454 114 Q N 2.856 122.911 119.800 0.426 0.000 2.878 114 Q HA 0.376 4.721 4.340 0.007 0.000 0.232 114 Q C -1.838 174.467 176.000 0.509 0.000 0.893 114 Q CA -0.423 55.667 55.803 0.478 0.000 0.742 114 Q CB 1.074 30.144 28.738 0.553 0.000 1.354 114 Q HN 0.744 nan 8.270 nan 0.000 0.466 115 Q N 2.283 122.318 119.800 0.392 0.000 2.333 115 Q HA 0.448 4.793 4.340 0.007 0.000 0.268 115 Q C -1.345 174.862 176.000 0.345 0.000 1.007 115 Q CA -0.613 55.404 55.803 0.358 0.000 0.810 115 Q CB 1.791 30.654 28.738 0.208 0.000 1.264 115 Q HN 0.506 nan 8.270 nan 0.000 0.452 116 Y N 0.784 121.261 120.300 0.295 0.000 2.361 116 Y HA 0.714 5.270 4.550 0.010 0.000 0.332 116 Y C -0.100 175.978 175.900 0.296 0.000 1.101 116 Y CA -0.664 57.628 58.100 0.320 0.000 1.137 116 Y CB 1.921 40.635 38.460 0.424 0.000 1.207 116 Y HN 0.645 nan 8.280 nan 0.000 0.463 117 A N 2.758 125.795 122.820 0.362 0.000 2.455 117 A HA 0.604 4.929 4.320 0.007 0.000 0.300 117 A C -2.404 175.373 177.584 0.321 0.000 1.040 117 A CA -0.623 51.603 52.037 0.315 0.000 0.697 117 A CB 0.946 20.053 19.000 0.178 0.000 1.265 117 A HN 0.582 nan 8.150 nan 0.000 0.407 118 Y N 1.639 122.023 120.300 0.141 0.000 2.341 118 Y HA 0.434 4.992 4.550 0.014 0.000 0.338 118 Y C -0.051 175.868 175.900 0.030 0.000 0.965 118 Y CA -0.888 57.238 58.100 0.043 0.000 1.108 118 Y CB 1.013 39.459 38.460 -0.023 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.485 124.656 120.400 -0.382 0.000 2.701 119 D HA -0.182 4.462 4.640 0.007 0.000 0.235 119 D C 1.117 177.335 176.300 -0.136 0.000 1.155 119 D CA 1.860 55.655 54.000 -0.342 0.000 0.649 119 D CB -1.106 39.377 40.800 -0.529 0.000 1.050 119 D HN 1.201 nan 8.370 nan 0.000 0.425 120 G N -1.552 107.221 108.800 -0.046 0.000 2.153 120 G HA2 -0.336 3.629 3.960 0.007 0.000 0.252 120 G HA3 -0.336 3.629 3.960 0.007 0.000 0.252 120 G C 0.386 175.304 174.900 0.030 0.000 0.994 120 G CA 0.414 45.512 45.100 -0.003 0.000 0.698 120 G HN 0.629 nan 8.290 nan 0.000 0.521 121 C N 0.622 119.963 119.300 0.067 0.000 2.563 121 C HA 0.525 4.989 4.460 0.007 0.000 0.314 121 C C 0.147 175.252 174.990 0.191 0.000 1.199 121 C CA -1.345 57.740 59.018 0.111 0.000 1.564 121 C CB 1.536 29.337 27.740 0.102 0.000 2.173 121 C HN 0.485 nan 8.230 nan 0.000 0.485 122 D N 1.153 121.661 120.400 0.180 0.000 2.533 122 D HA -0.016 4.628 4.640 0.007 0.000 0.236 122 D C -0.028 176.458 176.300 0.309 0.000 1.137 122 D CA 0.727 54.860 54.000 0.221 0.000 0.867 122 D CB 0.702 41.599 40.800 0.163 0.000 1.170 122 D HN 0.713 nan 8.370 nan 0.000 0.474 123 Y N 2.941 123.365 120.300 0.208 0.000 2.439 123 Y HA 0.358 4.908 4.550 0.000 0.000 0.281 123 Y C 0.278 176.238 175.900 0.100 0.000 1.145 123 Y CA 0.193 58.406 58.100 0.189 0.000 1.252 123 Y CB 0.596 39.204 38.460 0.246 0.000 1.271 123 Y HN 0.424 nan 8.280 nan 0.000 0.516 124 I N 0.392 121.021 120.570 0.099 0.000 2.913 124 I HA 0.662 4.836 4.170 0.007 0.000 0.302 124 I C -1.772 174.511 176.117 0.277 0.000 1.246 124 I CA -0.978 60.308 61.300 -0.023 0.000 1.010 124 I CB 2.118 39.877 38.000 -0.403 0.000 1.259 124 I HN 0.168 nan 8.210 nan 0.000 0.434 125 A N 5.289 128.314 122.820 0.343 0.000 2.572 125 A HA 0.674 4.998 4.320 0.007 0.000 0.295 125 A C -1.939 175.967 177.584 0.536 0.000 1.072 125 A CA -0.541 51.774 52.037 0.464 0.000 0.691 125 A CB 1.606 20.802 19.000 0.325 0.000 1.291 125 A HN 0.638 nan 8.150 nan 0.000 0.404 126 L N 1.871 123.380 121.223 0.476 0.000 2.367 126 L HA 0.310 4.654 4.340 0.007 0.000 0.275 126 L C 0.158 177.044 176.870 0.027 0.000 1.129 126 L CA -0.127 54.753 54.840 0.066 0.000 0.839 126 L CB 0.111 42.124 42.059 -0.076 0.000 1.133 126 L HN 0.711 nan 8.230 nan 0.000 0.453 127 N N 3.301 121.960 118.700 -0.069 0.000 2.326 127 N HA 0.054 4.798 4.740 0.007 0.000 0.239 127 N C 1.116 176.592 175.510 -0.057 0.000 1.301 127 N CA 0.591 53.619 53.050 -0.037 0.000 0.909 127 N CB 0.369 38.824 38.487 -0.053 0.000 1.156 127 N HN 0.720 nan 8.380 nan 0.000 0.462 128 E N 0.291 120.469 120.200 -0.038 0.000 2.153 128 E HA -0.210 4.144 4.350 0.007 0.000 0.194 128 E C 1.029 177.589 176.600 -0.066 0.000 0.988 128 E CA 1.788 58.157 56.400 -0.051 0.000 0.811 128 E CB -0.995 28.683 29.700 -0.035 0.000 0.746 128 E HN 0.791 nan 8.360 nan 0.000 0.466 129 D N -0.056 120.302 120.400 -0.069 0.000 2.384 129 D HA -0.069 4.575 4.640 0.007 0.000 0.222 129 D C 1.083 177.323 176.300 -0.100 0.000 0.976 129 D CA 0.721 54.676 54.000 -0.076 0.000 0.915 129 D CB -0.584 40.173 40.800 -0.070 0.000 0.896 129 D HN 0.518 nan 8.370 nan 0.000 0.523 130 L N -3.093 118.054 121.223 -0.127 0.000 4.367 130 L HA -0.344 4.000 4.340 0.007 0.000 0.424 130 L C 1.571 178.320 176.870 -0.203 0.000 1.152 130 L CA 1.204 55.955 54.840 -0.150 0.000 0.974 130 L CB -2.426 39.577 42.059 -0.092 0.000 2.012 130 L HN 0.523 nan 8.230 nan 0.000 0.922 131 K N -1.046 119.211 120.400 -0.239 0.000 2.544 131 K HA 0.386 4.710 4.320 0.007 0.000 0.213 131 K C 0.708 177.121 176.600 -0.311 0.000 1.392 131 K CA 1.064 57.217 56.287 -0.224 0.000 0.980 131 K CB 0.634 nan 32.500 nan 0.000 1.177 131 K HN 0.456 nan 8.250 nan 0.000 0.570 132 T N -3.088 111.247 114.554 -0.366 0.000 2.888 132 T HA 0.740 5.095 4.350 0.007 0.000 0.288 132 T C -1.185 173.237 174.700 -0.463 0.000 1.063 132 T CA -0.857 61.033 62.100 -0.349 0.000 1.010 132 T CB 1.385 70.189 68.868 -0.106 0.000 1.214 132 T HN 0.392 nan 8.240 nan 0.000 0.533 133 W N -0.005 121.328 121.300 0.055 0.000 2.666 133 W HA 0.587 5.254 4.660 0.013 0.000 0.334 133 W C -0.399 176.127 176.519 0.013 0.000 1.051 133 W CA -0.764 56.614 57.345 0.055 0.000 1.224 133 W CB 2.039 31.533 29.460 0.056 0.000 1.405 133 W HN 0.559 nan 8.180 nan 0.000 0.513 134 T N 2.610 117.326 114.554 0.270 0.000 2.758 134 T HA 0.631 4.985 4.350 0.007 0.000 0.285 134 T C -0.316 174.433 174.700 0.082 0.000 0.981 134 T CA -0.400 61.784 62.100 0.140 0.000 0.965 134 T CB 0.721 69.655 68.868 0.110 0.000 0.927 134 T HN 0.476 nan 8.240 nan 0.000 0.448 135 A N 2.139 124.954 122.820 -0.009 0.000 2.304 135 A HA 0.751 5.075 4.320 0.007 0.000 0.323 135 A C 1.085 178.616 177.584 -0.089 0.000 1.195 135 A CA -0.740 51.216 52.037 -0.135 0.000 0.826 135 A CB 0.752 19.613 19.000 -0.231 0.000 1.184 135 A HN 0.928 nan 8.150 nan 0.000 0.496 136 A N 2.000 124.769 122.820 -0.086 0.000 2.251 136 A HA 0.449 4.774 4.320 0.007 0.000 0.209 136 A C 0.332 177.922 177.584 0.010 0.000 1.187 136 A CA 1.165 53.203 52.037 0.002 0.000 0.823 136 A CB -0.420 18.623 19.000 0.072 0.000 0.846 136 A HN 1.002 nan 8.150 nan 0.000 0.486 137 D N -5.887 114.483 120.400 -0.050 0.000 2.769 137 D HA 0.281 4.925 4.640 0.007 0.000 0.309 137 D C 0.743 176.975 176.300 -0.114 0.000 1.315 137 D CA 0.116 54.099 54.000 -0.027 0.000 0.780 137 D CB -0.016 40.832 40.800 0.080 0.000 1.312 137 D HN 0.217 nan 8.370 nan 0.000 0.437 138 M N 0.078 119.617 119.600 -0.102 0.000 2.149 138 M HA 0.268 4.752 4.480 0.007 0.000 0.261 138 M C 2.166 178.292 176.300 -0.291 0.000 1.064 138 M CA 3.333 58.532 55.300 -0.168 0.000 1.102 138 M CB -1.931 30.594 32.600 -0.125 0.000 1.369 138 M HN 0.770 nan 8.290 nan 0.000 0.408 139 A N 0.398 123.022 122.820 -0.328 0.000 1.858 139 A HA 0.230 4.555 4.320 0.007 0.000 0.216 139 A C 2.724 180.022 177.584 -0.476 0.000 1.190 139 A CA 2.527 54.266 52.037 -0.496 0.000 0.617 139 A CB -1.361 17.204 19.000 -0.726 0.000 0.827 139 A HN 1.410 nan 8.150 nan 0.000 0.443 140 A N -0.538 121.996 122.820 -0.476 0.000 2.019 140 A HA 0.164 4.489 4.320 0.007 0.000 0.219 140 A C 2.396 179.605 177.584 -0.624 0.000 1.164 140 A CA 2.139 53.630 52.037 -0.910 0.000 0.644 140 A CB -1.242 17.043 19.000 -1.191 0.000 0.805 140 A HN 1.295 nan 8.150 nan 0.000 0.449 141 L N -0.235 120.723 121.223 -0.441 0.000 2.127 141 L HA -0.091 4.253 4.340 0.007 0.000 0.211 141 L C 2.480 179.126 176.870 -0.375 0.000 1.089 141 L CA 2.464 57.100 54.840 -0.339 0.000 0.757 141 L CB -1.647 40.264 42.059 -0.245 0.000 0.899 141 L HN 0.609 nan 8.230 nan 0.000 0.434 142 I N -0.713 119.561 120.570 -0.493 0.000 2.252 142 I HA -0.232 3.942 4.170 0.007 0.000 0.245 142 I C 2.607 178.459 176.117 -0.441 0.000 1.102 142 I CA 1.754 62.743 61.300 -0.518 0.000 1.385 142 I CB -1.133 36.336 38.000 -0.884 0.000 1.064 142 I HN 0.396 nan 8.210 nan 0.000 0.414 143 T N 0.264 114.510 114.554 -0.514 0.000 2.867 143 T HA -0.156 4.199 4.350 0.007 0.000 0.268 143 T C 2.092 176.274 174.700 -0.863 0.000 1.057 143 T CA 1.357 63.045 62.100 -0.687 0.000 1.136 143 T CB -0.130 68.275 68.868 -0.770 0.000 0.874 143 T HN 0.193 nan 8.240 nan 0.000 0.466 144 K N 0.567 120.582 120.400 -0.641 0.000 1.973 144 K HA -0.175 4.149 4.320 0.007 0.000 0.212 144 K C 2.516 178.978 176.600 -0.229 0.000 1.047 144 K CA 2.013 58.032 56.287 -0.447 0.000 0.937 144 K CB -1.206 31.144 32.500 -0.250 0.000 0.721 144 K HN 0.714 nan 8.250 nan 0.000 0.440 145 H N -1.143 117.816 119.070 -0.185 0.000 2.321 145 H HA -0.129 4.432 4.556 0.007 0.000 0.295 145 H C 2.682 177.978 175.328 -0.052 0.000 1.102 145 H CA 2.499 58.490 56.048 -0.095 0.000 1.266 145 H CB -1.106 28.588 29.762 -0.114 0.000 1.363 145 H HN 0.719 nan 8.280 nan 0.000 0.492 146 K N 0.535 120.872 120.400 -0.105 0.000 2.001 146 K HA -0.180 4.145 4.320 0.007 0.000 0.214 146 K C 1.968 178.670 176.600 0.171 0.000 1.050 146 K CA 1.783 58.071 56.287 0.002 0.000 0.934 146 K CB -1.295 31.180 32.500 -0.042 0.000 0.718 146 K HN 0.645 nan 8.250 nan 0.000 0.443 147 W N 1.885 123.083 121.300 -0.169 0.000 2.525 147 W HA 0.035 4.679 4.660 -0.028 0.000 0.259 147 W C 2.071 178.629 176.519 0.065 0.000 1.253 147 W CA 0.559 57.824 57.345 -0.134 0.000 1.262 147 W CB -0.142 29.033 29.460 -0.476 0.000 1.122 147 W HN 0.533 nan 8.180 nan 0.000 0.607 148 E N -0.042 120.315 120.200 0.263 0.000 2.046 148 E HA -0.154 4.200 4.350 0.007 0.000 0.190 148 E C 1.719 178.409 176.600 0.151 0.000 0.982 148 E CA 1.008 57.546 56.400 0.230 0.000 0.800 148 E CB -0.547 29.248 29.700 0.158 0.000 0.756 148 E HN 0.440 nan 8.360 nan 0.000 0.449 149 Q N -0.381 119.486 119.800 0.111 0.000 2.444 149 Q HA 0.148 4.492 4.340 0.007 0.000 0.206 149 Q C 1.132 177.176 176.000 0.074 0.000 0.948 149 Q CA 0.466 56.314 55.803 0.076 0.000 0.946 149 Q CB 0.641 29.408 28.738 0.049 0.000 1.027 149 Q HN 0.111 nan 8.270 nan 0.000 0.513 150 A N 0.058 122.936 122.820 0.097 0.000 2.470 150 A HA 0.417 4.742 4.320 0.007 0.000 0.251 150 A C 1.157 178.779 177.584 0.063 0.000 1.245 150 A CA 0.287 52.364 52.037 0.066 0.000 0.932 150 A CB 0.173 19.206 19.000 0.054 0.000 1.037 150 A HN 0.286 nan 8.150 nan 0.000 0.522 151 G N 0.885 109.746 108.800 0.102 0.000 2.393 151 G HA2 -0.316 3.648 3.960 0.007 0.000 0.299 151 G HA3 -0.316 3.648 3.960 0.007 0.000 0.299 151 G C 0.577 175.535 174.900 0.097 0.000 0.990 151 G CA 0.952 46.115 45.100 0.106 0.000 1.118 151 G HN 0.652 nan 8.290 nan 0.000 0.513 152 E N 0.144 120.426 120.200 0.137 0.000 2.152 152 E HA 0.180 4.535 4.350 0.007 0.000 0.192 152 E C 2.648 179.355 176.600 0.179 0.000 0.983 152 E CA 1.911 58.330 56.400 0.032 0.000 0.818 152 E CB -0.478 29.050 29.700 -0.287 0.000 0.758 152 E HN 0.897 nan 8.360 nan 0.000 0.467 153 A N 0.661 123.687 122.820 0.342 0.000 1.908 153 A HA -0.220 4.104 4.320 0.007 0.000 0.218 153 A C 1.993 179.588 177.584 0.018 0.000 1.181 153 A CA 1.911 54.002 52.037 0.089 0.000 0.627 153 A CB -0.634 18.266 19.000 -0.166 0.000 0.818 153 A HN 0.258 nan 8.150 nan 0.000 0.445 154 E N -0.505 119.719 120.200 0.039 0.000 2.047 154 E HA -0.128 4.226 4.350 0.007 0.000 0.191 154 E C 2.111 178.734 176.600 0.037 0.000 0.987 154 E CA 1.264 57.678 56.400 0.023 0.000 0.799 154 E CB -0.392 29.323 29.700 0.025 0.000 0.752 154 E HN 0.643 nan 8.360 nan 0.000 0.449 155 R N 0.147 120.671 120.500 0.040 0.000 2.091 155 R HA -0.136 4.208 4.340 0.007 0.000 0.238 155 R C 2.106 178.454 176.300 0.079 0.000 1.136 155 R CA 0.993 57.117 56.100 0.040 0.000 0.959 155 R CB -0.296 30.004 30.300 0.000 0.000 0.856 155 R HN 0.177 nan 8.270 nan 0.000 0.437 156 L N 1.030 122.305 121.223 0.086 0.000 2.027 156 L HA -0.156 4.189 4.340 0.007 0.000 0.206 156 L C 2.867 179.841 176.870 0.173 0.000 1.074 156 L CA 2.549 57.482 54.840 0.156 0.000 0.745 156 L CB -1.102 41.056 42.059 0.164 0.000 0.898 156 L HN 0.183 nan 8.230 nan 0.000 0.433 157 R N -0.092 120.457 120.500 0.082 0.000 2.113 157 R HA -0.168 4.176 4.340 0.007 0.000 0.244 157 R C 2.312 178.651 176.300 0.064 0.000 1.142 157 R CA 2.344 58.471 56.100 0.046 0.000 0.953 157 R CB -2.095 28.206 30.300 0.001 0.000 0.860 157 R HN 0.679 nan 8.270 nan 0.000 0.438 158 A N -0.320 122.546 122.820 0.077 0.000 1.892 158 A HA -0.151 4.173 4.320 0.007 0.000 0.218 158 A C 2.326 179.981 177.584 0.119 0.000 1.188 158 A CA 1.851 53.937 52.037 0.081 0.000 0.631 158 A CB -0.807 18.241 19.000 0.079 0.000 0.822 158 A HN 0.873 nan 8.150 nan 0.000 0.447 159 Y N 0.613 120.951 120.300 0.063 0.000 2.114 159 Y HA -0.173 4.384 4.550 0.012 0.000 0.284 159 Y C 1.939 177.909 175.900 0.118 0.000 1.143 159 Y CA 1.901 60.058 58.100 0.095 0.000 1.135 159 Y CB -0.514 38.005 38.460 0.099 0.000 0.980 159 Y HN 0.212 nan 8.280 nan 0.000 0.499 160 L N 0.445 121.628 121.223 -0.068 0.000 2.012 160 L HA -0.189 4.155 4.340 0.007 0.000 0.210 160 L C 2.872 179.670 176.870 -0.121 0.000 1.073 160 L CA 2.066 56.822 54.840 -0.141 0.000 0.748 160 L CB -1.387 40.691 42.059 0.032 0.000 0.891 160 L HN 0.431 nan 8.230 nan 0.000 0.431 161 E N 0.052 120.220 120.200 -0.052 0.000 2.285 161 E HA 0.078 4.433 4.350 0.007 0.000 0.194 161 E C 1.795 178.370 176.600 -0.041 0.000 0.997 161 E CA 1.049 57.426 56.400 -0.038 0.000 0.845 161 E CB -0.552 29.137 29.700 -0.018 0.000 0.782 161 E HN 0.614 nan 8.360 nan 0.000 0.491 162 G N -0.662 108.112 108.800 -0.043 0.000 2.508 162 G HA2 0.092 4.056 3.960 0.007 0.000 0.217 162 G HA3 0.092 4.056 3.960 0.007 0.000 0.217 162 G C 1.776 176.666 174.900 -0.017 0.000 2.004 162 G CA 1.052 46.141 45.100 -0.019 0.000 0.750 162 G HN 0.303 nan 8.290 nan 0.000 0.730 163 T N 0.588 115.172 114.554 0.050 0.000 2.620 163 T HA -0.302 4.052 4.350 0.007 0.000 0.267 163 T C 2.288 177.066 174.700 0.130 0.000 1.044 163 T CA 1.768 63.986 62.100 0.197 0.000 1.161 163 T CB -0.801 68.287 68.868 0.367 0.000 0.862 163 T HN 0.374 nan 8.240 nan 0.000 0.438 164 c N 0.963 119.400 118.600 -0.271 0.000 2.436 164 c HA -0.062 4.512 4.570 0.007 0.000 0.277 164 c C 2.820 176.927 174.090 0.028 0.000 1.241 164 c CA 0.789 57.004 56.329 -0.190 0.000 1.721 164 c CB -1.266 40.972 42.510 -0.454 0.000 2.043 164 c HN 0.423 nan 8.230 nan 0.000 0.472 165 V N 0.512 120.407 119.914 -0.032 0.000 2.287 165 V HA -0.225 3.899 4.120 0.007 0.000 0.248 165 V C 2.397 178.474 176.094 -0.028 0.000 1.053 165 V CA 2.544 64.839 62.300 -0.009 0.000 1.027 165 V CB -0.861 30.944 31.823 -0.030 0.000 0.646 165 V HN 0.595 nan 8.190 nan 0.000 0.447 166 E N -1.192 118.968 120.200 -0.066 0.000 2.051 166 E HA -0.245 4.109 4.350 0.007 0.000 0.192 166 E C 2.003 178.428 176.600 -0.290 0.000 0.991 166 E CA 2.002 58.286 56.400 -0.194 0.000 0.799 166 E CB -0.216 29.327 29.700 -0.261 0.000 0.748 166 E HN 0.714 nan 8.360 nan 0.000 0.449 167 W N 0.246 121.446 121.300 -0.167 0.000 2.381 167 W HA -0.092 4.571 4.660 0.006 0.000 0.301 167 W C 2.101 178.324 176.519 -0.493 0.000 1.205 167 W CA 0.195 57.303 57.345 -0.396 0.000 1.285 167 W CB -0.421 28.855 29.460 -0.307 0.000 1.133 167 W HN 0.155 nan 8.180 nan 0.000 0.521 168 L N 1.863 123.121 121.223 0.058 0.000 2.081 168 L HA -0.223 4.122 4.340 0.007 0.000 0.212 168 L C 2.554 179.411 176.870 -0.021 0.000 1.080 168 L CA 2.921 57.823 54.840 0.104 0.000 0.754 168 L CB -1.267 40.873 42.059 0.136 0.000 0.893 168 L HN 0.047 nan 8.230 nan 0.000 0.433 169 R N 0.268 120.716 120.500 -0.086 0.000 2.066 169 R HA -0.111 4.234 4.340 0.007 0.000 0.232 169 R C 2.429 178.636 176.300 -0.155 0.000 1.131 169 R CA 1.634 57.663 56.100 -0.119 0.000 0.955 169 R CB -1.318 28.908 30.300 -0.124 0.000 0.851 169 R HN 0.644 nan 8.270 nan 0.000 0.432 170 R N -0.859 119.500 120.500 -0.236 0.000 2.083 170 R HA -0.152 4.193 4.340 0.007 0.000 0.237 170 R C 2.152 178.418 176.300 -0.057 0.000 1.137 170 R CA 2.214 58.182 56.100 -0.220 0.000 0.951 170 R CB -0.594 29.475 30.300 -0.384 0.000 0.851 170 R HN 0.552 nan 8.270 nan 0.000 0.434 171 Y N 0.722 121.072 120.300 0.084 0.000 2.224 171 Y HA -0.121 4.432 4.550 0.006 0.000 0.289 171 Y C 2.132 177.885 175.900 -0.246 0.000 1.146 171 Y CA 0.889 59.013 58.100 0.041 0.000 1.182 171 Y CB -0.596 37.888 38.460 0.039 0.000 0.983 171 Y HN 0.062 nan 8.280 nan 0.000 0.524 172 L N -0.063 121.089 121.223 -0.119 0.000 2.141 172 L HA -0.200 4.144 4.340 0.007 0.000 0.209 172 L C 2.634 179.335 176.870 -0.282 0.000 1.094 172 L CA 1.722 56.386 54.840 -0.293 0.000 0.763 172 L CB -0.672 41.210 42.059 -0.296 0.000 0.908 172 L HN 0.254 nan 8.230 nan 0.000 0.437 173 K N -0.641 119.653 120.400 -0.177 0.000 2.288 173 K HA -0.100 4.224 4.320 0.007 0.000 0.201 173 K C 1.680 178.200 176.600 -0.133 0.000 1.048 173 K CA 1.397 57.601 56.287 -0.139 0.000 0.956 173 K CB -0.649 31.794 32.500 -0.094 0.000 0.746 173 K HN 0.332 nan 8.250 nan 0.000 0.461 174 N N -0.057 118.565 118.700 -0.129 0.000 2.290 174 N HA -0.000 4.744 4.740 0.007 0.000 0.179 174 N C 1.708 177.036 175.510 -0.303 0.000 1.016 174 N CA 1.417 54.433 53.050 -0.056 0.000 0.871 174 N CB 0.190 38.809 38.487 0.219 0.000 0.987 174 N HN 0.471 nan 8.380 nan 0.000 0.431 175 G N -0.247 107.998 108.800 -0.926 0.000 3.774 175 G HA2 0.009 3.973 3.960 0.007 0.000 0.287 175 G HA3 0.009 3.973 3.960 0.007 0.000 0.287 175 G C 0.936 175.302 174.900 -0.891 0.000 1.030 175 G CA -0.388 43.728 45.100 -1.641 0.000 0.824 175 G HN 0.207 nan 8.290 nan 0.000 0.518 176 N N 1.223 119.616 118.700 -0.512 0.000 2.084 176 N HA -0.149 4.596 4.740 0.007 0.000 0.190 176 N C 2.529 177.929 175.510 -0.182 0.000 1.030 176 N CA 1.319 54.182 53.050 -0.313 0.000 0.849 176 N CB 0.039 38.389 38.487 -0.229 0.000 1.012 176 N HN 0.227 nan 8.380 nan 0.000 0.423 177 A N 0.412 123.147 122.820 -0.141 0.000 1.917 177 A HA -0.165 4.159 4.320 0.007 0.000 0.219 177 A C 2.355 179.919 177.584 -0.032 0.000 1.182 177 A CA 2.255 54.255 52.037 -0.061 0.000 0.633 177 A CB -1.175 17.803 19.000 -0.037 0.000 0.819 177 A HN 0.450 nan 8.150 nan 0.000 0.448 178 T N 0.342 114.859 114.554 -0.062 0.000 2.668 178 T HA -0.086 4.269 4.350 0.007 0.000 0.262 178 T C 1.854 176.586 174.700 0.054 0.000 1.045 178 T CA 1.555 63.672 62.100 0.028 0.000 1.152 178 T CB -0.462 68.494 68.868 0.147 0.000 0.864 178 T HN 0.359 nan 8.240 nan 0.000 0.419 179 L N 0.449 121.673 121.223 0.002 0.000 2.042 179 L HA -0.098 4.247 4.340 0.007 0.000 0.210 179 L C 2.356 179.315 176.870 0.148 0.000 1.076 179 L CA 0.797 55.694 54.840 0.095 0.000 0.749 179 L CB -0.621 41.439 42.059 0.002 0.000 0.893 179 L HN 0.175 nan 8.230 nan 0.000 0.432 180 L N 0.152 121.424 121.223 0.082 0.000 2.349 180 L HA -0.124 4.220 4.340 0.007 0.000 0.220 180 L C 1.643 178.599 176.870 0.144 0.000 1.130 180 L CA 0.972 55.874 54.840 0.103 0.000 0.791 180 L CB -0.950 41.142 42.059 0.055 0.000 0.918 180 L HN 0.289 nan 8.230 nan 0.000 0.444 181 R N -0.763 119.831 120.500 0.155 0.000 2.697 181 R HA 0.059 4.403 4.340 0.007 0.000 0.265 181 R C -0.513 175.955 176.300 0.281 0.000 1.009 181 R CA 0.696 56.896 56.100 0.167 0.000 1.099 181 R CB 0.064 30.428 30.300 0.106 0.000 0.965 181 R HN 0.050 nan 8.270 nan 0.000 0.428 182 T N 2.367 117.069 114.554 0.247 0.000 3.109 182 T HA 0.183 4.537 4.350 0.007 0.000 0.311 182 T C -1.790 173.072 174.700 0.271 0.000 1.011 182 T CA -0.767 61.511 62.100 0.297 0.000 1.026 182 T CB 1.179 70.173 68.868 0.209 0.000 1.047 182 T HN 0.623 nan 8.240 nan 0.000 0.448 183 D N 2.666 123.275 120.400 0.348 0.000 2.414 183 D HA 0.338 4.982 4.640 0.007 0.000 0.232 183 D C 0.001 176.439 176.300 0.229 0.000 1.070 183 D CA -0.238 53.920 54.000 0.263 0.000 0.839 183 D CB 1.660 42.618 40.800 0.264 0.000 1.079 183 D HN 0.361 nan 8.370 nan 0.000 0.521 184 S N 3.326 119.123 115.700 0.160 0.000 2.558 184 S HA 0.148 4.622 4.470 0.007 0.000 0.288 184 S C -1.949 172.662 174.600 0.019 0.000 1.318 184 S CA -0.743 57.509 58.200 0.087 0.000 1.056 184 S CB 0.485 63.736 63.200 0.086 0.000 0.853 184 S HN 0.391 nan 8.310 nan 0.000 0.505 185 P HA 0.256 nan 4.420 nan 0.000 0.274 185 P C -1.016 176.316 177.300 0.053 0.000 1.237 185 P CA -0.490 62.608 63.100 -0.004 0.000 0.793 185 P CB 0.585 32.153 31.700 -0.220 0.000 0.977 186 K N 0.892 121.368 120.400 0.125 0.000 2.323 186 K HA 0.685 5.009 4.320 0.007 0.000 0.259 186 K C -0.602 176.108 176.600 0.183 0.000 0.947 186 K CA -0.687 55.672 56.287 0.120 0.000 0.819 186 K CB 2.603 35.170 32.500 0.112 0.000 1.109 186 K HN 0.541 nan 8.250 nan 0.000 0.429 187 A N 3.427 126.342 122.820 0.158 0.000 2.365 187 A HA 0.635 4.959 4.320 0.007 0.000 0.318 187 A C -0.915 176.830 177.584 0.268 0.000 1.091 187 A CA -0.714 51.443 52.037 0.200 0.000 0.763 187 A CB 0.904 19.951 19.000 0.078 0.000 1.248 187 A HN 0.898 nan 8.150 nan 0.000 0.442 188 H N -0.328 118.864 119.070 0.203 0.000 2.928 188 H HA 0.748 5.308 4.556 0.007 0.000 0.371 188 H C -1.931 173.605 175.328 0.346 0.000 1.186 188 H CA -1.185 54.985 56.048 0.202 0.000 1.134 188 H CB 0.985 30.823 29.762 0.127 0.000 1.824 188 H HN 0.361 nan 8.280 nan 0.000 0.554 189 V N 2.345 122.454 119.914 0.326 0.000 2.435 189 V HA 0.365 4.489 4.120 0.007 0.000 0.290 189 V C 0.558 176.977 176.094 0.541 0.000 1.030 189 V CA -0.363 62.191 62.300 0.423 0.000 0.881 189 V CB 1.377 33.520 31.823 0.532 0.000 0.983 189 V HN 1.049 nan 8.190 nan 0.000 0.445 190 T N 0.715 115.524 114.554 0.426 0.000 2.952 190 T HA 0.562 4.916 4.350 0.007 0.000 0.286 190 T C -0.699 173.856 174.700 -0.241 0.000 1.024 190 T CA -0.645 61.598 62.100 0.238 0.000 1.029 190 T CB 1.941 70.983 68.868 0.291 0.000 1.094 190 T HN 0.713 nan 8.240 nan 0.000 0.515 191 H N 0.683 119.205 119.070 -0.912 0.000 2.600 191 H HA 0.415 4.975 4.556 0.007 0.000 0.357 191 H C -1.244 173.412 175.328 -1.121 0.000 1.106 191 H CA -0.506 54.847 56.048 -1.158 0.000 1.193 191 H CB 1.382 29.973 29.762 -1.952 0.000 1.594 191 H HN 0.772 nan 8.280 nan 0.000 0.526 192 H N 1.902 120.698 119.070 -0.457 0.000 2.894 192 H HA 0.143 4.703 4.556 0.007 0.000 0.367 192 H C 0.002 175.158 175.328 -0.287 0.000 1.144 192 H CA -0.589 55.317 56.048 -0.237 0.000 1.180 192 H CB 2.015 31.659 29.762 -0.197 0.000 1.758 192 H HN 0.676 nan 8.280 nan 0.000 0.541 193 S N 2.811 118.499 115.700 -0.020 0.000 2.589 193 S HA 0.510 4.984 4.470 0.007 0.000 0.265 193 S C 0.249 174.803 174.600 -0.077 0.000 1.342 193 S CA -0.546 57.622 58.200 -0.053 0.000 1.005 193 S CB 1.364 64.562 63.200 -0.003 0.000 0.909 193 S HN 0.595 nan 8.310 nan 0.000 0.555 194 R N 0.251 120.701 120.500 -0.083 0.000 2.643 194 R HA 0.374 4.719 4.340 0.007 0.000 0.269 194 R C -3.224 173.039 176.300 -0.061 0.000 1.037 194 R CA -2.018 54.034 56.100 -0.081 0.000 0.894 194 R CB 1.623 31.855 30.300 -0.114 0.000 1.238 194 R HN 0.443 nan 8.270 nan 0.000 0.459 195 P HA -0.171 nan 4.420 nan 0.000 0.257 195 P C 0.075 177.352 177.300 -0.039 0.000 1.162 195 P CA 0.980 64.058 63.100 -0.037 0.000 0.762 195 P CB 0.275 31.955 31.700 -0.034 0.000 0.753 196 E N 2.565 122.747 120.200 -0.030 0.000 3.148 196 E HA -0.308 4.047 4.350 0.007 0.000 0.342 196 E C -0.171 176.409 176.600 -0.033 0.000 1.461 196 E CA 1.438 57.822 56.400 -0.027 0.000 1.588 196 E CB -1.756 27.929 29.700 -0.024 0.000 1.798 196 E HN 0.477 nan 8.360 nan 0.000 0.512 197 D N 1.741 122.120 120.400 -0.035 0.000 2.434 197 D HA 0.224 4.868 4.640 0.007 0.000 0.232 197 D C -0.356 175.908 176.300 -0.059 0.000 1.166 197 D CA 0.000 53.978 54.000 -0.037 0.000 0.830 197 D CB 0.285 41.067 40.800 -0.030 0.000 0.960 197 D HN 0.222 nan 8.370 nan 0.000 0.497 198 K N -0.467 119.886 120.400 -0.079 0.000 2.267 198 K HA 0.710 5.034 4.320 0.007 0.000 0.246 198 K C -0.330 176.172 176.600 -0.164 0.000 0.954 198 K CA -0.769 55.446 56.287 -0.121 0.000 0.824 198 K CB 2.486 34.916 32.500 -0.118 0.000 1.167 198 K HN 0.223 nan 8.250 nan 0.000 0.431 199 V N -1.745 118.019 119.914 -0.250 0.000 3.007 199 V HA 0.704 4.829 4.120 0.007 0.000 0.311 199 V C -0.364 175.467 176.094 -0.439 0.000 1.120 199 V CA -0.678 61.394 62.300 -0.381 0.000 0.980 199 V CB 2.170 33.650 31.823 -0.573 0.000 1.033 199 V HN 0.799 nan 8.190 nan 0.000 0.429 200 T N 4.872 119.164 114.554 -0.436 0.000 2.767 200 T HA 0.662 5.016 4.350 0.007 0.000 0.288 200 T C -0.283 174.138 174.700 -0.465 0.000 0.963 200 T CA -0.151 61.724 62.100 -0.374 0.000 1.019 200 T CB 0.766 69.503 68.868 -0.218 0.000 0.923 200 T HN 0.615 nan 8.240 nan 0.000 0.468 201 L N 3.611 124.543 121.223 -0.486 0.000 2.307 201 L HA 0.622 4.966 4.340 0.007 0.000 0.284 201 L C 0.345 177.134 176.870 -0.134 0.000 1.023 201 L CA -0.814 53.795 54.840 -0.385 0.000 0.810 201 L CB 1.488 43.211 42.059 -0.561 0.000 1.231 201 L HN 0.439 nan 8.230 nan 0.000 0.423 202 R N 2.648 123.203 120.500 0.090 0.000 2.439 202 R HA 0.406 4.750 4.340 0.007 0.000 0.310 202 R C -1.378 175.070 176.300 0.246 0.000 0.955 202 R CA -0.442 55.717 56.100 0.099 0.000 0.853 202 R CB 1.583 31.745 30.300 -0.230 0.000 1.171 202 R HN 0.694 nan 8.270 nan 0.000 0.449 203 c N 6.681 125.489 118.600 0.345 0.000 2.265 203 c HA 0.515 5.089 4.570 0.007 0.000 0.332 203 c C -0.926 173.203 174.090 0.065 0.000 1.248 203 c CA -0.569 55.860 56.329 0.167 0.000 1.727 203 c CB -0.742 41.678 42.510 -0.149 0.000 2.348 203 c HN 0.862 nan 8.230 nan 0.000 0.519 204 W N 4.329 125.624 121.300 -0.009 0.000 2.469 204 W HA 0.609 5.274 4.660 0.007 0.000 0.320 204 W C 0.008 176.585 176.519 0.097 0.000 1.086 204 W CA -0.419 56.959 57.345 0.054 0.000 1.211 204 W CB 1.287 30.635 29.460 -0.187 0.000 1.298 204 W HN 0.865 nan 8.180 nan 0.000 0.525 205 A N 4.521 127.601 122.820 0.432 0.000 2.319 205 A HA 0.894 5.218 4.320 0.007 0.000 0.310 205 A C -1.356 176.586 177.584 0.596 0.000 1.152 205 A CA -0.610 51.645 52.037 0.364 0.000 0.783 205 A CB 0.575 19.630 19.000 0.092 0.000 1.184 205 A HN 0.693 nan 8.150 nan 0.000 0.474 206 L N 1.345 122.870 121.223 0.503 0.000 2.388 206 L HA 0.738 5.082 4.340 0.007 0.000 0.264 206 L C 1.031 178.092 176.870 0.319 0.000 0.998 206 L CA -0.281 54.805 54.840 0.410 0.000 0.817 206 L CB 2.189 44.427 42.059 0.299 0.000 1.338 206 L HN 1.262 nan 8.230 nan 0.000 0.414 207 G N 1.745 110.644 108.800 0.166 0.000 2.160 207 G HA2 -0.276 3.688 3.960 0.007 0.000 0.244 207 G HA3 -0.276 3.688 3.960 0.007 0.000 0.244 207 G C -0.382 174.616 174.900 0.163 0.000 1.022 207 G CA 0.376 45.538 45.100 0.104 0.000 0.741 207 G HN 0.567 nan 8.290 nan 0.000 0.508 208 F N -1.201 118.818 119.950 0.115 0.000 2.425 208 F HA 0.869 5.400 4.527 0.007 0.000 0.331 208 F C -0.259 175.724 175.800 0.305 0.000 1.085 208 F CA -2.495 55.536 58.000 0.053 0.000 1.028 208 F CB 1.290 40.123 39.000 -0.279 0.000 1.177 208 F HN 0.152 nan 8.300 nan 0.000 0.487 209 Y N 3.050 123.583 120.300 0.389 0.000 2.479 209 Y HA 0.564 5.118 4.550 0.007 0.000 0.338 209 Y C -2.884 173.298 175.900 0.471 0.000 1.055 209 Y CA -2.477 55.870 58.100 0.411 0.000 1.023 209 Y CB 2.479 41.109 38.460 0.283 0.000 1.287 209 Y HN 0.456 nan 8.280 nan 0.000 0.447 210 P HA 0.254 nan 4.420 nan 0.000 0.302 210 P C -0.170 177.078 177.300 -0.087 0.000 1.301 210 P CA 0.444 63.089 63.100 -0.760 0.000 0.745 210 P CB 0.655 31.938 31.700 -0.694 0.000 1.331 211 A N -1.396 121.157 122.820 -0.446 0.000 2.014 211 A HA -0.052 4.272 4.320 0.007 0.000 0.218 211 A C 0.369 177.982 177.584 0.049 0.000 1.163 211 A CA 1.087 52.871 52.037 -0.423 0.000 0.652 211 A CB -1.466 16.904 19.000 -1.051 0.000 0.808 211 A HN 0.465 nan 8.150 nan 0.000 0.449 212 D N -0.507 119.855 120.400 -0.063 0.000 2.450 212 D HA 0.464 5.108 4.640 0.007 0.000 0.247 212 D C -0.431 175.861 176.300 -0.014 0.000 1.162 212 D CA 0.975 54.936 54.000 -0.065 0.000 0.879 212 D CB 0.714 41.430 40.800 -0.139 0.000 1.163 212 D HN 0.360 nan 8.370 nan 0.000 0.472 213 I N 0.782 121.338 120.570 -0.023 0.000 2.947 213 I HA 0.293 4.467 4.170 0.007 0.000 0.301 213 I C -1.317 174.775 176.117 -0.042 0.000 1.453 213 I CA -0.330 60.937 61.300 -0.055 0.000 0.984 213 I CB 2.164 39.971 38.000 -0.320 0.000 1.333 213 I HN 0.180 nan 8.210 nan 0.000 0.475 214 T N 5.979 120.537 114.554 0.006 0.000 2.881 214 T HA 0.583 4.937 4.350 0.007 0.000 0.290 214 T C -1.004 173.761 174.700 0.110 0.000 1.000 214 T CA -0.455 61.663 62.100 0.031 0.000 0.978 214 T CB 1.364 70.219 68.868 -0.022 0.000 0.997 214 T HN 0.270 nan 8.240 nan 0.000 0.443 215 L N 3.723 124.976 121.223 0.050 0.000 2.333 215 L HA 0.740 5.084 4.340 0.007 0.000 0.280 215 L C 0.329 177.228 176.870 0.048 0.000 1.004 215 L CA -0.837 54.025 54.840 0.036 0.000 0.820 215 L CB 1.893 43.940 42.059 -0.021 0.000 1.247 215 L HN 0.788 nan 8.230 nan 0.000 0.416 216 T N -2.094 112.499 114.554 0.065 0.000 2.906 216 T HA 0.555 4.909 4.350 0.007 0.000 0.295 216 T C -1.306 173.404 174.700 0.017 0.000 1.061 216 T CA -0.697 61.452 62.100 0.082 0.000 1.000 216 T CB 1.563 70.501 68.868 0.117 0.000 1.103 216 T HN 0.401 nan 8.240 nan 0.000 0.486 217 W N 1.291 122.693 121.300 0.170 0.000 2.529 217 W HA 0.531 5.195 4.660 0.007 0.000 0.321 217 W C 0.098 176.731 176.519 0.190 0.000 1.047 217 W CA -0.613 56.861 57.345 0.214 0.000 1.216 217 W CB 1.835 31.412 29.460 0.196 0.000 1.357 217 W HN 0.612 nan 8.180 nan 0.000 0.489 218 Q N 3.174 123.285 119.800 0.518 0.000 2.342 218 Q HA 0.543 4.887 4.340 0.007 0.000 0.267 218 Q C -1.365 174.805 176.000 0.284 0.000 1.038 218 Q CA -1.447 54.540 55.803 0.307 0.000 0.832 218 Q CB 2.907 31.747 28.738 0.170 0.000 1.323 218 Q HN 0.359 nan 8.270 nan 0.000 0.448 219 L N 4.015 125.301 121.223 0.104 0.000 2.298 219 L HA 0.263 4.607 4.340 0.007 0.000 0.284 219 L C 0.594 177.425 176.870 -0.065 0.000 1.013 219 L CA 0.228 54.983 54.840 -0.142 0.000 0.824 219 L CB 0.737 42.652 42.059 -0.241 0.000 1.221 219 L HN 0.853 nan 8.230 nan 0.000 0.418 220 N N 3.233 121.899 118.700 -0.057 0.000 2.758 220 N HA -0.277 4.467 4.740 0.007 0.000 0.245 220 N C 0.415 175.937 175.510 0.019 0.000 1.059 220 N CA 1.874 54.922 53.050 -0.003 0.000 0.900 220 N CB -1.254 37.237 38.487 0.008 0.000 1.145 220 N HN 1.136 nan 8.380 nan 0.000 0.590 221 G N -1.182 107.637 108.800 0.031 0.000 2.313 221 G HA2 0.263 4.227 3.960 0.007 0.000 0.098 221 G HA3 0.263 4.227 3.960 0.007 0.000 0.098 221 G C -0.070 174.844 174.900 0.023 0.000 1.736 221 G CA 1.133 46.251 45.100 0.029 0.000 1.073 221 G HN 0.955 nan 8.290 nan 0.000 0.293 222 E N 1.467 121.678 120.200 0.019 0.000 2.409 222 E HA 0.521 4.876 4.350 0.007 0.000 0.257 222 E C 0.239 176.860 176.600 0.034 0.000 1.150 222 E CA 0.527 56.938 56.400 0.017 0.000 0.942 222 E CB -0.032 29.678 29.700 0.017 0.000 0.979 222 E HN 0.653 nan 8.360 nan 0.000 0.447 223 E N -0.509 119.708 120.200 0.029 0.000 2.314 223 E HA 0.463 4.817 4.350 0.007 0.000 0.262 223 E C -0.395 176.264 176.600 0.097 0.000 1.093 223 E CA -0.525 55.911 56.400 0.060 0.000 0.908 223 E CB 1.112 30.826 29.700 0.023 0.000 1.091 223 E HN 0.450 nan 8.360 nan 0.000 0.425 224 L N 2.199 123.517 121.223 0.157 0.000 2.283 224 L HA 0.278 4.623 4.340 0.007 0.000 0.281 224 L C 0.999 177.946 176.870 0.129 0.000 1.033 224 L CA -0.173 54.763 54.840 0.160 0.000 0.848 224 L CB 0.705 42.903 42.059 0.232 0.000 1.226 224 L HN 0.647 nan 8.230 nan 0.000 0.429 225 I N 1.913 122.531 120.570 0.081 0.000 3.025 225 I HA -0.000 4.174 4.170 0.007 0.000 0.236 225 I C 2.561 178.706 176.117 0.047 0.000 1.063 225 I CA 1.556 62.890 61.300 0.057 0.000 1.476 225 I CB -1.067 36.952 38.000 0.032 0.000 1.331 225 I HN 0.643 nan 8.210 nan 0.000 0.457 226 Q N 0.181 120.003 119.800 0.036 0.000 2.118 226 Q HA -0.407 3.937 4.340 0.007 0.000 0.211 226 Q C 1.828 177.842 176.000 0.024 0.000 0.998 226 Q CA 2.722 58.540 55.803 0.025 0.000 0.872 226 Q CB -1.358 27.392 28.738 0.020 0.000 0.925 226 Q HN 0.869 nan 8.270 nan 0.000 0.414 227 D N -1.585 118.833 120.400 0.029 0.000 2.338 227 D HA 0.195 4.840 4.640 0.007 0.000 0.208 227 D C 1.016 177.329 176.300 0.022 0.000 0.997 227 D CA 0.088 54.097 54.000 0.016 0.000 0.880 227 D CB -0.097 40.704 40.800 0.001 0.000 0.980 227 D HN 0.632 nan 8.370 nan 0.000 0.509 228 M N 1.359 120.991 119.600 0.053 0.000 2.235 228 M HA -0.083 4.402 4.480 0.007 0.000 0.336 228 M C -0.070 176.279 176.300 0.082 0.000 1.146 228 M CA 0.936 56.291 55.300 0.091 0.000 1.018 228 M CB 0.618 33.316 32.600 0.163 0.000 1.694 228 M HN -0.166 nan 8.290 nan 0.000 0.451 229 E N 4.240 124.512 120.200 0.119 0.000 2.248 229 E HA 0.581 4.935 4.350 0.007 0.000 0.267 229 E C -1.825 174.835 176.600 0.100 0.000 0.877 229 E CA -0.904 55.561 56.400 0.108 0.000 0.759 229 E CB 1.373 31.162 29.700 0.150 0.000 1.182 229 E HN 0.535 nan 8.360 nan 0.000 0.418 230 L N 1.219 122.379 121.223 -0.104 0.000 2.403 230 L HA 0.696 5.040 4.340 0.007 0.000 0.253 230 L C -0.846 175.681 176.870 -0.571 0.000 1.045 230 L CA -1.242 53.377 54.840 -0.368 0.000 0.845 230 L CB 0.405 42.355 42.059 -0.183 0.000 1.447 230 L HN 0.233 nan 8.230 nan 0.000 0.411 231 V N -2.452 116.957 119.914 -0.842 0.000 2.815 231 V HA 0.677 4.802 4.120 0.007 0.000 0.314 231 V C -0.028 175.858 176.094 -0.347 0.000 1.064 231 V CA -0.719 61.212 62.300 -0.616 0.000 0.952 231 V CB 1.540 32.874 31.823 -0.815 0.000 1.020 231 V HN 0.816 nan 8.190 nan 0.000 0.439 232 E N 1.780 121.862 120.200 -0.196 0.000 2.529 232 E HA 0.060 4.415 4.350 0.007 0.000 0.259 232 E C 0.434 177.005 176.600 -0.049 0.000 0.966 232 E CA 0.353 56.697 56.400 -0.094 0.000 0.937 232 E CB 0.227 29.898 29.700 -0.049 0.000 0.923 232 E HN 0.866 nan 8.360 nan 0.000 0.468 233 T N 4.461 119.026 114.554 0.018 0.000 2.939 233 T HA 0.033 4.388 4.350 0.007 0.000 0.312 233 T C 0.745 175.545 174.700 0.168 0.000 1.064 233 T CA 0.422 62.604 62.100 0.136 0.000 1.136 233 T CB 0.148 69.107 68.868 0.152 0.000 1.035 233 T HN 0.418 nan 8.240 nan 0.000 0.538 234 R N 2.157 122.802 120.500 0.241 0.000 2.698 234 R HA 0.535 4.879 4.340 0.007 0.000 0.275 234 R C -3.386 173.039 176.300 0.208 0.000 1.001 234 R CA -2.515 53.718 56.100 0.223 0.000 0.896 234 R CB 1.435 31.807 30.300 0.121 0.000 1.218 234 R HN 0.282 nan 8.270 nan 0.000 0.462 235 P HA 0.065 nan 4.420 nan 0.000 0.276 235 P C 0.242 177.389 177.300 -0.254 0.000 1.235 235 P CA -0.041 62.781 63.100 -0.464 0.000 0.772 235 P CB 1.557 32.985 31.700 -0.453 0.000 0.871 236 A N 3.716 126.360 122.820 -0.293 0.000 2.019 236 A HA 0.129 4.454 4.320 0.007 0.000 0.219 236 A C 1.711 179.208 177.584 -0.145 0.000 1.164 236 A CA 1.687 53.635 52.037 -0.150 0.000 0.644 236 A CB -1.441 17.481 19.000 -0.131 0.000 0.805 236 A HN 0.722 nan 8.150 nan 0.000 0.449 237 G N -0.556 108.114 108.800 -0.217 0.000 2.159 237 G HA2 -0.210 3.755 3.960 0.007 0.000 0.227 237 G HA3 -0.210 3.755 3.960 0.007 0.000 0.227 237 G C 0.024 174.839 174.900 -0.142 0.000 0.986 237 G CA 0.738 45.741 45.100 -0.162 0.000 0.651 237 G HN 0.896 nan 8.290 nan 0.000 0.523 238 D N -0.871 119.434 120.400 -0.158 0.000 2.593 238 D HA 0.466 5.111 4.640 0.007 0.000 0.241 238 D C 1.629 177.847 176.300 -0.137 0.000 1.257 238 D CA 0.309 54.236 54.000 -0.121 0.000 0.828 238 D CB -0.213 40.534 40.800 -0.089 0.000 1.049 238 D HN 1.447 nan 8.370 nan 0.000 0.490 239 G N 0.326 109.013 108.800 -0.188 0.000 2.299 239 G HA2 -0.306 3.658 3.960 0.007 0.000 0.237 239 G HA3 -0.306 3.658 3.960 0.007 0.000 0.237 239 G C 0.642 175.452 174.900 -0.150 0.000 1.027 239 G CA 0.493 45.492 45.100 -0.168 0.000 0.619 239 G HN 0.859 nan 8.290 nan 0.000 0.513 240 T N -1.082 113.365 114.554 -0.177 0.000 2.847 240 T HA 0.733 5.087 4.350 0.007 0.000 0.279 240 T C 0.091 174.520 174.700 -0.453 0.000 0.984 240 T CA -0.318 61.709 62.100 -0.121 0.000 0.988 240 T CB 1.640 70.470 68.868 -0.064 0.000 1.040 240 T HN 0.429 nan 8.240 nan 0.000 0.528 241 F N 0.191 119.864 119.950 -0.462 0.000 2.639 241 F HA 0.628 5.159 4.527 0.007 0.000 0.339 241 F C 0.269 175.523 175.800 -0.910 0.000 1.071 241 F CA -0.823 56.773 58.000 -0.673 0.000 0.994 241 F CB 2.121 40.696 39.000 -0.708 0.000 1.341 241 F HN 0.869 nan 8.300 nan 0.000 0.498 242 Q N 0.782 120.477 119.800 -0.175 0.000 2.482 242 Q HA 0.682 5.026 4.340 0.007 0.000 0.286 242 Q C -1.922 174.336 176.000 0.429 0.000 1.007 242 Q CA -1.210 54.734 55.803 0.236 0.000 0.801 242 Q CB 3.533 32.443 28.738 0.287 0.000 1.455 242 Q HN 0.674 nan 8.270 nan 0.000 0.398 243 K N 1.054 121.767 120.400 0.522 0.000 2.587 243 K HA 0.535 4.860 4.320 0.007 0.000 0.276 243 K C -2.013 174.715 176.600 0.213 0.000 0.956 243 K CA -0.549 55.891 56.287 0.254 0.000 0.857 243 K CB 1.927 34.578 32.500 0.252 0.000 1.431 243 K HN 0.831 nan 8.250 nan 0.000 0.420 244 W N 0.745 121.996 121.300 -0.082 0.000 3.118 244 W HA 0.825 5.489 4.660 0.008 0.000 0.328 244 W C -2.056 174.366 176.519 -0.160 0.000 1.239 244 W CA -1.036 56.146 57.345 -0.270 0.000 1.176 244 W CB 1.321 30.262 29.460 -0.866 0.000 1.433 244 W HN 0.716 nan 8.180 nan 0.000 0.562 245 A N 2.035 125.091 122.820 0.393 0.000 2.488 245 A HA 0.731 5.055 4.320 0.007 0.000 0.298 245 A C -0.884 177.100 177.584 0.666 0.000 1.044 245 A CA -0.280 52.015 52.037 0.430 0.000 0.693 245 A CB 1.607 20.744 19.000 0.227 0.000 1.272 245 A HN 1.110 nan 8.150 nan 0.000 0.402 246 S N 0.225 116.267 115.700 0.571 0.000 2.627 246 S HA 0.891 5.366 4.470 0.007 0.000 0.283 246 S C -1.182 173.423 174.600 0.008 0.000 1.127 246 S CA -0.559 57.807 58.200 0.276 0.000 0.863 246 S CB 1.628 64.863 63.200 0.058 0.000 1.121 246 S HN 2.163 nan 8.310 nan 0.000 0.479 247 V N 0.948 120.659 119.914 -0.337 0.000 2.969 247 V HA 0.589 4.713 4.120 0.007 0.000 0.304 247 V C -1.586 174.228 176.094 -0.467 0.000 1.192 247 V CA -0.619 61.421 62.300 -0.435 0.000 0.962 247 V CB 2.147 33.529 31.823 -0.735 0.000 1.045 247 V HN 0.991 nan 8.190 nan 0.000 0.428 248 V N 6.941 126.653 119.914 -0.338 0.000 2.348 248 V HA 0.505 4.629 4.120 0.007 0.000 0.270 248 V C 0.173 176.042 176.094 -0.375 0.000 1.037 248 V CA 0.008 62.115 62.300 -0.321 0.000 0.872 248 V CB 1.225 32.930 31.823 -0.198 0.000 1.002 248 V HN 0.885 nan 8.190 nan 0.000 0.464 249 V N 4.095 123.718 119.914 -0.484 0.000 2.881 249 V HA 0.757 4.881 4.120 0.007 0.000 0.316 249 V C -2.736 173.197 176.094 -0.268 0.000 1.070 249 V CA -3.059 58.938 62.300 -0.505 0.000 0.976 249 V CB 1.870 33.120 31.823 -0.956 0.000 1.038 249 V HN 0.614 nan 8.190 nan 0.000 0.446 250 P HA 0.211 nan 4.420 nan 0.000 0.267 250 P C -0.378 176.877 177.300 -0.074 0.000 1.205 250 P CA -0.149 62.897 63.100 -0.089 0.000 0.765 250 P CB 0.352 32.019 31.700 -0.055 0.000 0.828 251 L N 3.760 124.947 121.223 -0.061 0.000 2.601 251 L HA 0.228 4.572 4.340 0.007 0.000 0.277 251 L C 1.373 178.250 176.870 0.012 0.000 1.219 251 L CA 2.007 56.836 54.840 -0.018 0.000 0.915 251 L CB -1.034 41.018 42.059 -0.011 0.000 1.160 251 L HN 0.785 nan 8.230 nan 0.000 0.494 252 G N 3.182 112.018 108.800 0.060 0.000 2.194 252 G HA2 -0.239 3.725 3.960 0.007 0.000 0.236 252 G HA3 -0.239 3.725 3.960 0.007 0.000 0.236 252 G C 0.887 175.853 174.900 0.110 0.000 0.987 252 G CA 0.288 45.439 45.100 0.085 0.000 0.635 252 G HN 0.565 nan 8.290 nan 0.000 0.520 253 K N 0.303 120.750 120.400 0.079 0.000 2.374 253 K HA 0.296 4.620 4.320 0.007 0.000 0.202 253 K C 1.748 178.560 176.600 0.354 0.000 1.040 253 K CA 0.645 56.977 56.287 0.075 0.000 1.085 253 K CB 0.429 32.848 32.500 -0.135 0.000 0.873 253 K HN 0.429 nan 8.250 nan 0.000 0.539 254 E N 1.239 121.608 120.200 0.282 0.000 2.086 254 E HA -0.257 4.097 4.350 0.007 0.000 0.205 254 E C 1.678 178.578 176.600 0.501 0.000 1.027 254 E CA 1.484 58.071 56.400 0.312 0.000 0.830 254 E CB -0.151 29.744 29.700 0.325 0.000 0.751 254 E HN 0.061 nan 8.360 nan 0.000 0.456 255 Q N -0.736 119.357 119.800 0.488 0.000 2.515 255 Q HA -0.097 4.247 4.340 0.007 0.000 0.215 255 Q C 0.740 176.937 176.000 0.328 0.000 0.983 255 Q CA 1.107 57.136 55.803 0.377 0.000 0.905 255 Q CB -0.225 28.661 28.738 0.246 0.000 0.961 255 Q HN 0.562 nan 8.270 nan 0.000 0.503 256 Y N -2.098 118.349 120.300 0.246 0.000 2.466 256 Y HA 0.069 4.623 4.550 0.007 0.000 0.272 256 Y C -0.324 175.572 175.900 -0.006 0.000 1.169 256 Y CA -0.495 57.655 58.100 0.083 0.000 1.285 256 Y CB 0.507 38.953 38.460 -0.023 0.000 1.078 256 Y HN -0.048 nan 8.280 nan 0.000 0.523 257 Y N -0.235 120.256 120.300 0.318 0.000 2.377 257 Y HA 0.417 4.971 4.550 0.007 0.000 0.339 257 Y C 0.109 176.318 175.900 0.515 0.000 1.011 257 Y CA -1.237 57.079 58.100 0.360 0.000 1.093 257 Y CB 1.657 40.234 38.460 0.195 0.000 1.201 257 Y HN -0.297 nan 8.280 nan 0.000 0.455 258 T N 2.403 117.349 114.554 0.653 0.000 2.824 258 T HA 0.324 4.678 4.350 0.007 0.000 0.282 258 T C -1.001 173.858 174.700 0.265 0.000 0.993 258 T CA -0.591 61.758 62.100 0.415 0.000 0.967 258 T CB 0.877 69.890 68.868 0.242 0.000 0.960 258 T HN 0.779 nan 8.240 nan 0.000 0.441 259 c N 4.519 122.961 118.600 -0.263 0.000 2.341 259 c HA 0.703 5.277 4.570 0.007 0.000 0.338 259 c C -0.743 173.114 174.090 -0.387 0.000 1.257 259 c CA -0.383 55.530 56.329 -0.694 0.000 1.883 259 c CB -0.864 40.894 42.510 -1.253 0.000 2.334 259 c HN 0.982 nan 8.230 nan 0.000 0.524 260 H N 2.885 121.767 119.070 -0.313 0.000 2.658 260 H HA 0.542 5.103 4.556 0.007 0.000 0.337 260 H C -0.582 174.549 175.328 -0.328 0.000 1.009 260 H CA -0.302 55.569 56.048 -0.294 0.000 1.231 260 H CB 1.676 31.341 29.762 -0.162 0.000 1.508 260 H HN 0.529 nan 8.280 nan 0.000 0.517 261 V N 4.631 124.344 119.914 -0.334 0.000 2.347 261 V HA 0.242 4.366 4.120 0.007 0.000 0.280 261 V C -0.873 175.042 176.094 -0.298 0.000 1.021 261 V CA -0.787 61.379 62.300 -0.225 0.000 0.847 261 V CB 0.251 31.978 31.823 -0.160 0.000 0.990 261 V HN 0.674 nan 8.190 nan 0.000 0.444 262 Y N 4.069 124.350 120.300 -0.031 0.000 2.356 262 Y HA 0.683 5.238 4.550 0.007 0.000 0.334 262 Y C 0.005 175.905 175.900 0.000 0.000 0.958 262 Y CA -0.440 57.653 58.100 -0.012 0.000 1.196 262 Y CB 1.237 39.684 38.460 -0.023 0.000 1.137 262 Y HN 0.793 nan 8.280 nan 0.000 0.485 263 H N 1.011 120.089 119.070 0.013 0.000 2.961 263 H HA 0.213 4.774 4.556 0.007 0.000 0.371 263 H C 0.450 175.779 175.328 0.002 0.000 1.190 263 H CA -0.814 55.212 56.048 -0.037 0.000 1.138 263 H CB 1.773 31.466 29.762 -0.116 0.000 1.816 263 H HN 0.656 nan 8.280 nan 0.000 0.551 264 Q N 1.866 121.414 119.800 -0.420 0.000 2.364 264 Q HA 0.038 4.383 4.340 0.007 0.000 0.207 264 Q C 1.092 177.095 176.000 0.005 0.000 0.970 264 Q CA 1.298 56.989 55.803 -0.186 0.000 0.888 264 Q CB 0.235 28.825 28.738 -0.247 0.000 0.951 264 Q HN 0.664 nan 8.270 nan 0.000 0.469 265 G N 0.803 109.728 108.800 0.209 0.000 3.042 265 G HA2 0.203 4.167 3.960 0.007 0.000 0.212 265 G HA3 0.203 4.167 3.960 0.007 0.000 0.212 265 G C 0.136 175.138 174.900 0.171 0.000 1.166 265 G CA -0.419 44.823 45.100 0.236 0.000 0.767 265 G HN 0.151 nan 8.290 nan 0.000 0.546 266 L N 0.928 122.240 121.223 0.149 0.000 2.290 266 L HA 0.263 4.608 4.340 0.007 0.000 0.284 266 L C -1.023 175.878 176.870 0.052 0.000 1.078 266 L CA -1.719 53.171 54.840 0.083 0.000 0.815 266 L CB 1.849 43.944 42.059 0.061 0.000 1.162 266 L HN -0.068 nan 8.230 nan 0.000 0.435 267 P HA -0.179 nan 4.420 nan 0.000 0.217 267 P C -0.436 176.875 177.300 0.020 0.000 1.151 267 P CA 1.269 64.385 63.100 0.027 0.000 0.849 267 P CB 0.179 31.891 31.700 0.020 0.000 0.787 268 E N -3.591 116.615 120.200 0.009 0.000 2.416 268 E HA 0.393 4.747 4.350 0.007 0.000 0.280 268 E C -3.192 173.384 176.600 -0.041 0.000 1.055 268 E CA -2.362 54.038 56.400 -0.001 0.000 0.825 268 E CB 0.440 30.138 29.700 -0.004 0.000 1.312 268 E HN -0.283 nan 8.360 nan 0.000 0.452 269 P HA 0.022 nan 4.420 nan 0.000 0.266 269 P C -0.566 176.602 177.300 -0.220 0.000 1.193 269 P CA 0.133 63.088 63.100 -0.242 0.000 0.770 269 P CB 0.365 31.797 31.700 -0.446 0.000 0.836 270 L N 2.098 123.172 121.223 -0.247 0.000 2.326 270 L HA 0.295 4.639 4.340 0.007 0.000 0.278 270 L C 0.739 177.430 176.870 -0.298 0.000 1.092 270 L CA 0.205 54.923 54.840 -0.204 0.000 0.810 270 L CB 0.730 42.700 42.059 -0.148 0.000 1.153 270 L HN 0.305 nan 8.230 nan 0.000 0.439 271 T N 5.247 119.638 114.554 -0.272 0.000 2.786 271 T HA 0.648 5.002 4.350 0.007 0.000 0.283 271 T C -0.609 173.959 174.700 -0.220 0.000 0.992 271 T CA -0.428 61.448 62.100 -0.373 0.000 0.954 271 T CB 0.775 69.423 68.868 -0.367 0.000 0.934 271 T HN 0.452 nan 8.240 nan 0.000 0.440 272 L N 1.401 122.501 121.223 -0.205 0.000 2.424 272 L HA 0.826 5.170 4.340 0.007 0.000 0.258 272 L C -0.932 175.945 176.870 0.010 0.000 0.995 272 L CA -1.343 53.453 54.840 -0.074 0.000 0.821 272 L CB 2.323 44.365 42.059 -0.029 0.000 1.383 272 L HN 0.388 nan 8.230 nan 0.000 0.410 273 R N 0.610 121.170 120.500 0.100 0.000 2.923 273 R HA 0.408 4.752 4.340 0.007 0.000 0.252 273 R C -1.193 175.294 176.300 0.312 0.000 1.130 273 R CA -0.656 55.593 56.100 0.248 0.000 1.043 273 R CB 1.683 32.103 30.300 0.199 0.000 1.205 273 R HN 0.798 nan 8.270 nan 0.000 0.495 274 W N 2.645 124.093 121.300 0.247 0.000 2.308 274 W HA 0.036 4.700 4.660 0.007 0.000 0.324 274 W C -1.129 175.466 176.519 0.127 0.000 1.387 274 W CA 0.230 57.693 57.345 0.198 0.000 1.250 274 W CB 0.659 30.249 29.460 0.217 0.000 1.257 274 W HN 0.514 nan 8.180 nan 0.000 0.554 275 E N 8.021 127.702 120.200 -0.864 0.000 2.183 275 E HA 0.174 4.529 4.350 0.007 0.000 0.250 275 E C -2.200 173.608 176.600 -1.320 0.000 0.901 275 E CA -1.898 53.994 56.400 -0.847 0.000 0.741 275 E CB 1.032 30.491 29.700 -0.403 0.000 1.182 275 E HN 0.205 nan 8.360 nan 0.000 0.425 276 P HA 0.162 nan 4.420 nan 0.000 0.276 276 P C -2.105 174.988 177.300 -0.344 0.000 1.264 276 P CA -0.955 61.750 63.100 -0.659 0.000 0.769 276 P CB -0.005 31.573 31.700 -0.204 0.000 0.840 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 277 P CB 0.000 31.641 31.700 -0.098 0.000 0.726