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 1nan_1_L 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 TLRWEPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.728 174.900 -0.287 0.000 0.946 1 G CA 0.000 44.997 45.100 -0.171 0.000 0.502 2 P HA 0.454 nan 4.420 nan 0.000 0.274 2 P C -1.126 175.921 177.300 -0.423 0.000 1.256 2 P CA -0.002 62.975 63.100 -0.206 0.000 0.795 2 P CB 1.069 32.716 31.700 -0.089 0.000 1.038 3 H N -1.601 117.490 119.070 0.035 0.000 3.037 3 H HA 0.452 5.006 4.556 -0.002 0.000 0.355 3 H C -0.597 174.776 175.328 0.074 0.000 1.263 3 H CA -0.395 55.679 56.048 0.044 0.000 1.129 3 H CB 2.073 31.850 29.762 0.025 0.000 1.861 3 H HN 0.534 nan 8.280 nan 0.000 0.546 4 S N 1.355 117.204 115.700 0.249 0.000 2.546 4 S HA 0.567 5.035 4.470 -0.002 0.000 0.274 4 S C -1.504 173.227 174.600 0.218 0.000 1.121 4 S CA -0.878 57.453 58.200 0.219 0.000 0.887 4 S CB 2.365 65.707 63.200 0.237 0.000 1.094 4 S HN 0.370 nan 8.310 nan 0.000 0.474 5 L N 2.098 123.454 121.223 0.221 0.000 2.349 5 L HA 0.745 5.084 4.340 -0.002 0.000 0.278 5 L C -0.850 176.189 176.870 0.282 0.000 0.996 5 L CA -0.268 54.722 54.840 0.251 0.000 0.825 5 L CB 1.354 43.592 42.059 0.298 0.000 1.243 5 L HN 0.912 nan 8.230 nan 0.000 0.412 6 R N 4.148 124.822 120.500 0.291 0.000 2.673 6 R HA 0.538 4.876 4.340 -0.002 0.000 0.281 6 R C -1.745 174.715 176.300 0.268 0.000 0.991 6 R CA -0.677 55.667 56.100 0.407 0.000 0.896 6 R CB 2.057 32.733 30.300 0.625 0.000 1.201 6 R HN 0.474 nan 8.270 nan 0.000 0.457 7 Y N 1.493 122.115 120.300 0.536 0.000 2.352 7 Y HA 0.439 4.987 4.550 -0.002 0.000 0.339 7 Y C -0.583 175.609 175.900 0.486 0.000 0.992 7 Y CA -0.621 57.772 58.100 0.488 0.000 1.100 7 Y CB 1.264 39.908 38.460 0.306 0.000 1.192 7 Y HN 0.380 nan 8.280 nan 0.000 0.458 8 F N 2.819 122.952 119.950 0.305 0.000 2.402 8 F HA 0.576 5.101 4.527 -0.002 0.000 0.355 8 F C -0.485 175.354 175.800 0.064 0.000 1.123 8 F CA -1.305 56.813 58.000 0.196 0.000 1.021 8 F CB 1.206 40.365 39.000 0.265 0.000 1.160 8 F HN 0.063 nan 8.300 nan 0.000 0.451 9 V N 2.734 122.684 119.914 0.060 0.000 2.540 9 V HA 0.624 4.743 4.120 -0.002 0.000 0.302 9 V C -0.333 175.597 176.094 -0.274 0.000 1.035 9 V CA -0.582 61.606 62.300 -0.185 0.000 0.873 9 V CB 2.200 33.857 31.823 -0.276 0.000 0.992 9 V HN 0.743 nan 8.190 nan 0.000 0.428 10 T N 3.760 118.098 114.554 -0.360 0.000 2.841 10 T HA 0.755 5.103 4.350 -0.002 0.000 0.285 10 T C -0.423 174.128 174.700 -0.249 0.000 0.991 10 T CA -0.371 61.587 62.100 -0.237 0.000 0.966 10 T CB 1.624 70.418 68.868 -0.122 0.000 0.962 10 T HN 0.949 nan 8.240 nan 0.000 0.438 11 A N 2.841 125.610 122.820 -0.085 0.000 2.353 11 A HA 0.784 5.103 4.320 -0.002 0.000 0.299 11 A C -0.922 176.727 177.584 0.108 0.000 1.089 11 A CA -0.651 51.450 52.037 0.107 0.000 0.736 11 A CB 1.109 20.253 19.000 0.241 0.000 1.195 11 A HN 0.668 nan 8.150 nan 0.000 0.447 12 V N 2.903 122.881 119.914 0.106 0.000 2.443 12 V HA 0.473 4.592 4.120 -0.002 0.000 0.293 12 V C 0.483 176.632 176.094 0.090 0.000 1.021 12 V CA -0.422 61.926 62.300 0.080 0.000 0.848 12 V CB 1.479 33.324 31.823 0.036 0.000 0.998 12 V HN 1.080 nan 8.190 nan 0.000 0.424 13 S N 4.751 120.515 115.700 0.105 0.000 2.603 13 S HA 0.721 5.189 4.470 -0.002 0.000 0.268 13 S C 0.015 174.649 174.600 0.057 0.000 1.317 13 S CA -0.778 57.481 58.200 0.100 0.000 1.012 13 S CB 0.905 64.190 63.200 0.141 0.000 0.926 13 S HN 0.866 nan 8.310 nan 0.000 0.539 14 R N -0.654 119.876 120.500 0.050 0.000 2.797 14 R HA 0.355 4.694 4.340 -0.002 0.000 0.230 14 R C -3.406 172.911 176.300 0.028 0.000 1.591 14 R CA -1.295 54.820 56.100 0.026 0.000 1.501 14 R CB -0.305 30.006 30.300 0.019 0.000 1.524 14 R HN 0.356 nan 8.270 nan 0.000 0.711 15 P HA 0.095 nan 4.420 nan 0.000 0.264 15 P C 0.927 178.239 177.300 0.021 0.000 1.193 15 P CA 1.217 64.337 63.100 0.033 0.000 0.763 15 P CB 0.998 32.723 31.700 0.043 0.000 0.810 16 G N 2.153 110.965 108.800 0.019 0.000 2.194 16 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.236 16 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.236 16 G C 0.383 175.289 174.900 0.010 0.000 0.987 16 G CA 0.061 45.168 45.100 0.012 0.000 0.635 16 G HN 0.506 nan 8.290 nan 0.000 0.520 17 L N -0.046 121.185 121.223 0.013 0.000 3.259 17 L HA 0.569 4.908 4.340 -0.002 0.000 0.292 17 L C 1.319 178.198 176.870 0.015 0.000 1.219 17 L CA 0.372 55.219 54.840 0.011 0.000 1.035 17 L CB 0.705 42.769 42.059 0.008 0.000 1.424 17 L HN 1.240 nan 8.230 nan 0.000 0.603 18 G N 0.341 109.153 108.800 0.020 0.000 2.582 18 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.222 18 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.222 18 G C -0.671 174.248 174.900 0.033 0.000 1.311 18 G CA -0.948 44.166 45.100 0.023 0.000 0.915 18 G HN -0.007 nan 8.290 nan 0.000 0.528 19 E N 1.011 121.233 120.200 0.037 0.000 2.438 19 E HA 0.293 4.642 4.350 -0.002 0.000 0.261 19 E C -1.879 174.760 176.600 0.065 0.000 1.103 19 E CA -0.847 55.582 56.400 0.049 0.000 0.959 19 E CB -0.286 29.444 29.700 0.050 0.000 0.958 19 E HN 0.334 nan 8.360 nan 0.000 0.447 20 P HA -0.030 nan 4.420 nan 0.000 0.264 20 P C 0.045 177.421 177.300 0.127 0.000 1.183 20 P CA 0.361 63.525 63.100 0.107 0.000 0.763 20 P CB 0.433 32.210 31.700 0.129 0.000 0.807 21 R N 3.076 123.644 120.500 0.114 0.000 2.340 21 R HA 0.248 4.587 4.340 -0.002 0.000 0.300 21 R C -1.202 175.209 176.300 0.184 0.000 1.069 21 R CA -0.221 55.947 56.100 0.113 0.000 0.984 21 R CB 0.055 30.388 30.300 0.056 0.000 1.003 21 R HN 0.497 nan 8.270 nan 0.000 0.459 22 Y N 4.735 125.081 120.300 0.077 0.000 2.406 22 Y HA 0.410 4.958 4.550 -0.002 0.000 0.340 22 Y C -1.082 174.905 175.900 0.145 0.000 0.975 22 Y CA -0.797 57.364 58.100 0.103 0.000 1.056 22 Y CB 1.532 40.088 38.460 0.161 0.000 1.210 22 Y HN 0.490 nan 8.280 nan 0.000 0.448 23 M N 5.309 124.563 119.600 -0.577 0.000 2.386 23 M HA 0.477 4.956 4.480 -0.002 0.000 0.293 23 M C -1.479 174.524 176.300 -0.494 0.000 1.120 23 M CA -0.693 54.395 55.300 -0.352 0.000 0.909 23 M CB 2.848 35.340 32.600 -0.180 0.000 1.661 23 M HN 0.536 nan 8.290 nan 0.000 0.452 24 E N 1.974 122.057 120.200 -0.194 0.000 2.199 24 E HA 0.705 5.054 4.350 -0.002 0.000 0.269 24 E C -1.341 175.225 176.600 -0.056 0.000 0.899 24 E CA -0.979 55.379 56.400 -0.070 0.000 0.772 24 E CB 3.274 33.030 29.700 0.094 0.000 1.155 24 E HN 0.383 nan 8.360 nan 0.000 0.408 25 V N 1.454 121.387 119.914 0.032 0.000 2.577 25 V HA 0.543 4.662 4.120 -0.002 0.000 0.303 25 V C 0.185 176.206 176.094 -0.122 0.000 1.042 25 V CA -0.891 61.319 62.300 -0.149 0.000 0.872 25 V CB 1.964 33.655 31.823 -0.219 0.000 0.998 25 V HN 0.795 nan 8.190 nan 0.000 0.423 26 G N 2.750 111.326 108.800 -0.374 0.000 2.371 26 G HA2 0.665 4.624 3.960 -0.002 0.000 0.326 26 G HA3 0.665 4.624 3.960 -0.002 0.000 0.326 26 G C -1.668 173.011 174.900 -0.369 0.000 1.127 26 G CA -0.346 44.458 45.100 -0.494 0.000 0.885 26 G HN 0.516 nan 8.290 nan 0.000 0.477 27 Y N 0.686 121.080 120.300 0.156 0.000 2.373 27 Y HA 0.412 4.961 4.550 -0.002 0.000 0.336 27 Y C -0.105 175.915 175.900 0.201 0.000 0.979 27 Y CA -0.831 57.405 58.100 0.226 0.000 1.080 27 Y CB 2.676 41.156 38.460 0.033 0.000 1.190 27 Y HN 0.324 nan 8.280 nan 0.000 0.446 28 V N 3.705 123.766 119.914 0.245 0.000 2.350 28 V HA 0.168 4.286 4.120 -0.002 0.000 0.276 28 V C -0.597 175.616 176.094 0.197 0.000 1.028 28 V CA -0.835 61.520 62.300 0.092 0.000 0.860 28 V CB 0.850 32.599 31.823 -0.123 0.000 0.990 28 V HN 0.877 nan 8.190 nan 0.000 0.453 29 D N 4.295 124.817 120.400 0.203 0.000 2.704 29 D HA -0.192 4.446 4.640 -0.002 0.000 0.232 29 D C 0.572 176.972 176.300 0.167 0.000 1.183 29 D CA 1.366 55.480 54.000 0.190 0.000 0.647 29 D CB -0.851 40.077 40.800 0.212 0.000 1.013 29 D HN 0.929 nan 8.370 nan 0.000 0.415 30 D N -2.947 117.554 120.400 0.168 0.000 3.079 30 D HA -0.198 4.441 4.640 -0.002 0.000 0.214 30 D C -0.023 176.422 176.300 0.242 0.000 1.145 30 D CA 1.442 55.496 54.000 0.091 0.000 0.958 30 D CB -1.464 39.332 40.800 -0.007 0.000 1.117 30 D HN 0.386 nan 8.370 nan 0.000 0.416 31 T N 0.828 115.596 114.554 0.357 0.000 2.772 31 T HA 0.245 4.594 4.350 -0.002 0.000 0.288 31 T C -0.088 174.845 174.700 0.388 0.000 0.994 31 T CA -0.443 61.889 62.100 0.387 0.000 0.951 31 T CB 2.068 71.157 68.868 0.367 0.000 0.933 31 T HN 0.094 nan 8.240 nan 0.000 0.447 32 E N 3.160 123.508 120.200 0.246 0.000 2.417 32 E HA 0.104 4.453 4.350 -0.002 0.000 0.261 32 E C 0.097 176.709 176.600 0.020 0.000 1.000 32 E CA 0.007 56.313 56.400 -0.156 0.000 0.919 32 E CB 0.306 29.848 29.700 -0.264 0.000 0.955 32 E HN 0.686 nan 8.360 nan 0.000 0.455 33 F N 3.751 123.539 119.950 -0.270 0.000 2.834 33 F HA 0.252 4.778 4.527 -0.002 0.000 0.332 33 F C -0.586 175.065 175.800 -0.249 0.000 1.056 33 F CA -0.294 57.523 58.000 -0.305 0.000 1.178 33 F CB 0.253 39.041 39.000 -0.354 0.000 1.037 33 F HN 0.131 nan 8.300 nan 0.000 0.580 34 V N -0.471 118.978 119.914 -0.774 0.000 3.087 34 V HA 0.735 4.854 4.120 -0.002 0.000 0.306 34 V C -1.033 174.775 176.094 -0.476 0.000 1.187 34 V CA -1.186 60.812 62.300 -0.504 0.000 0.999 34 V CB 1.867 33.441 31.823 -0.416 0.000 1.049 34 V HN 0.504 nan 8.190 nan 0.000 0.431 35 R N 2.088 122.316 120.500 -0.453 0.000 2.604 35 R HA 0.669 5.008 4.340 -0.002 0.000 0.270 35 R C -2.617 173.380 176.300 -0.505 0.000 1.052 35 R CA -0.550 55.276 56.100 -0.456 0.000 0.902 35 R CB 2.413 32.526 30.300 -0.311 0.000 1.233 35 R HN 0.910 nan 8.270 nan 0.000 0.455 36 F N 3.213 122.799 119.950 -0.608 0.000 2.507 36 F HA 0.480 5.005 4.527 -0.002 0.000 0.325 36 F C -1.265 174.416 175.800 -0.198 0.000 1.116 36 F CA -0.461 57.325 58.000 -0.357 0.000 0.930 36 F CB 1.820 40.681 39.000 -0.231 0.000 1.146 36 F HN 0.502 nan 8.300 nan 0.000 0.447 37 D N 2.800 122.845 120.400 -0.592 0.000 2.686 37 D HA 0.155 4.794 4.640 -0.002 0.000 0.249 37 D C 0.273 176.266 176.300 -0.511 0.000 1.260 37 D CA -0.151 53.630 54.000 -0.365 0.000 0.910 37 D CB 2.111 42.760 40.800 -0.252 0.000 1.323 37 D HN 0.533 nan 8.370 nan 0.000 0.561 38 S N 2.227 117.811 115.700 -0.194 0.000 2.515 38 S HA -0.071 4.397 4.470 -0.002 0.000 0.231 38 S C 0.853 175.411 174.600 -0.070 0.000 0.987 38 S CA 0.537 58.700 58.200 -0.061 0.000 0.936 38 S CB 0.204 63.563 63.200 0.265 0.000 0.766 38 S HN 0.323 nan 8.310 nan 0.000 0.528 39 D N 1.715 122.061 120.400 -0.090 0.000 2.360 39 D HA 0.446 5.084 4.640 -0.002 0.000 0.210 39 D C 0.888 177.131 176.300 -0.095 0.000 1.047 39 D CA 0.345 54.305 54.000 -0.067 0.000 0.854 39 D CB 0.315 41.087 40.800 -0.046 0.000 0.936 39 D HN 0.576 nan 8.370 nan 0.000 0.514 40 A N 0.676 123.406 122.820 -0.149 0.000 2.386 40 A HA 0.213 4.531 4.320 -0.002 0.000 0.246 40 A C 0.070 177.586 177.584 -0.112 0.000 1.089 40 A CA -0.323 51.629 52.037 -0.141 0.000 0.790 40 A CB 0.204 19.090 19.000 -0.191 0.000 1.042 40 A HN -0.011 nan 8.150 nan 0.000 0.497 41 E N 2.207 122.353 120.200 -0.090 0.000 2.351 41 E HA 0.227 4.575 4.350 -0.002 0.000 0.266 41 E C -0.421 176.132 176.600 -0.078 0.000 1.031 41 E CA 0.214 56.572 56.400 -0.070 0.000 0.911 41 E CB -0.149 29.517 29.700 -0.058 0.000 0.986 41 E HN 0.527 nan 8.360 nan 0.000 0.446 42 N N 1.915 120.578 118.700 -0.061 0.000 2.610 42 N HA -0.109 4.629 4.740 -0.002 0.000 0.271 42 N C -2.455 173.002 175.510 -0.088 0.000 1.146 42 N CA 0.121 53.141 53.050 -0.051 0.000 0.711 42 N CB -1.338 37.126 38.487 -0.039 0.000 0.883 42 N HN 0.396 nan 8.380 nan 0.000 0.548 43 P HA 0.190 nan 4.420 nan 0.000 0.271 43 P C 0.199 177.409 177.300 -0.149 0.000 1.233 43 P CA 0.394 63.312 63.100 -0.304 0.000 0.764 43 P CB 0.696 32.150 31.700 -0.410 0.000 0.825 44 R N 1.343 121.756 120.500 -0.144 0.000 2.733 44 R HA 0.412 4.750 4.340 -0.002 0.000 0.272 44 R C -1.005 175.479 176.300 0.308 0.000 1.029 44 R CA -1.065 55.188 56.100 0.255 0.000 0.888 44 R CB 0.163 30.592 30.300 0.216 0.000 1.251 44 R HN 0.053 nan 8.270 nan 0.000 0.464 45 Y N 1.320 121.874 120.300 0.424 0.000 2.712 45 Y HA 0.083 4.631 4.550 -0.002 0.000 0.333 45 Y C 0.095 176.129 175.900 0.223 0.000 1.225 45 Y CA 1.152 59.504 58.100 0.420 0.000 1.499 45 Y CB 0.673 39.447 38.460 0.522 0.000 1.288 45 Y HN 0.377 nan 8.280 nan 0.000 0.575 46 E N 5.719 125.940 120.200 0.034 0.000 2.293 46 E HA 0.310 4.659 4.350 -0.002 0.000 0.270 46 E C -2.788 173.655 176.600 -0.263 0.000 0.879 46 E CA -2.232 53.980 56.400 -0.313 0.000 0.756 46 E CB 1.915 31.452 29.700 -0.272 0.000 1.208 46 E HN 0.273 nan 8.360 nan 0.000 0.428 47 P HA 0.215 nan 4.420 nan 0.000 0.271 47 P C 0.188 177.360 177.300 -0.214 0.000 1.218 47 P CA -0.265 62.730 63.100 -0.176 0.000 0.780 47 P CB 1.064 32.625 31.700 -0.232 0.000 0.901 48 R N 0.558 120.932 120.500 -0.210 0.000 2.531 48 R HA 0.458 4.796 4.340 -0.002 0.000 0.316 48 R C 0.176 176.364 176.300 -0.187 0.000 0.955 48 R CA -0.167 55.815 56.100 -0.197 0.000 1.120 48 R CB 0.702 30.879 30.300 -0.205 0.000 1.361 48 R HN 0.533 nan 8.270 nan 0.000 0.534 49 A N 0.454 123.099 122.820 -0.291 0.000 2.414 49 A HA 0.514 4.833 4.320 -0.002 0.000 0.306 49 A C 0.589 177.958 177.584 -0.358 0.000 1.054 49 A CA -0.638 51.193 52.037 -0.343 0.000 0.724 49 A CB 1.640 20.304 19.000 -0.561 0.000 1.267 49 A HN 0.020 nan 8.150 nan 0.000 0.418 50 R N 1.409 121.826 120.500 -0.138 0.000 2.159 50 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 50 R C 1.344 177.673 176.300 0.049 0.000 1.131 50 R CA 2.090 58.172 56.100 -0.029 0.000 0.982 50 R CB -0.088 30.235 30.300 0.038 0.000 0.868 50 R HN 0.944 nan 8.270 nan 0.000 0.453 51 W N -1.053 120.295 121.300 0.080 0.000 3.077 51 W HA 0.046 4.705 4.660 -0.002 0.000 0.245 51 W C 0.737 177.336 176.519 0.134 0.000 1.316 51 W CA -0.036 57.364 57.345 0.091 0.000 1.537 51 W CB -0.272 29.232 29.460 0.075 0.000 1.131 51 W HN -0.023 nan 8.180 nan 0.000 0.695 52 M N 1.207 120.729 119.600 -0.130 0.000 2.510 52 M HA 0.017 4.496 4.480 -0.002 0.000 0.256 52 M C 1.391 177.832 176.300 0.235 0.000 1.132 52 M CA 0.897 56.204 55.300 0.012 0.000 1.105 52 M CB -0.673 31.869 32.600 -0.098 0.000 1.375 52 M HN 0.008 nan 8.290 nan 0.000 0.477 53 E N 0.353 120.646 120.200 0.155 0.000 2.267 53 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 53 E C 1.857 178.588 176.600 0.218 0.000 0.998 53 E CA 0.958 57.460 56.400 0.171 0.000 0.830 53 E CB -0.055 29.687 29.700 0.071 0.000 0.751 53 E HN 0.536 nan 8.360 nan 0.000 0.491 54 Q N 0.545 120.472 119.800 0.212 0.000 2.152 54 Q HA -0.147 4.192 4.340 -0.002 0.000 0.206 54 Q C 0.206 176.320 176.000 0.190 0.000 0.985 54 Q CA 0.830 56.747 55.803 0.190 0.000 0.863 54 Q CB -0.056 28.799 28.738 0.196 0.000 0.904 54 Q HN 0.274 nan 8.270 nan 0.000 0.422 55 E N 0.879 121.195 120.200 0.192 0.000 2.376 55 E HA 0.131 4.479 4.350 -0.002 0.000 0.266 55 E C 0.125 176.890 176.600 0.275 0.000 1.009 55 E CA 0.173 56.633 56.400 0.100 0.000 0.902 55 E CB 0.802 30.286 29.700 -0.360 0.000 0.972 55 E HN 0.229 nan 8.360 nan 0.000 0.439 56 G N 3.130 112.067 108.800 0.228 0.000 2.563 56 G HA2 0.166 4.124 3.960 -0.002 0.000 0.283 56 G HA3 0.166 4.124 3.960 -0.002 0.000 0.283 56 G C -1.393 173.720 174.900 0.355 0.000 1.309 56 G CA -0.894 44.371 45.100 0.274 0.000 1.022 56 G HN 0.294 nan 8.290 nan 0.000 0.501 57 P HA -0.102 nan 4.420 nan 0.000 0.219 57 P C 1.025 178.472 177.300 0.245 0.000 1.146 57 P CA 1.228 64.522 63.100 0.323 0.000 0.808 57 P CB 0.266 32.089 31.700 0.205 0.000 0.779 58 E N -0.747 119.560 120.200 0.178 0.000 2.085 58 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 58 E C 2.176 178.822 176.600 0.077 0.000 0.994 58 E CA 1.150 57.621 56.400 0.119 0.000 0.801 58 E CB -1.111 28.656 29.700 0.111 0.000 0.743 58 E HN 0.336 nan 8.360 nan 0.000 0.453 59 Y N -0.334 119.927 120.300 -0.065 0.000 2.114 59 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 59 Y C 1.718 177.403 175.900 -0.359 0.000 1.143 59 Y CA 1.721 59.660 58.100 -0.268 0.000 1.135 59 Y CB -0.314 37.916 38.460 -0.385 0.000 0.980 59 Y HN 0.064 nan 8.280 nan 0.000 0.499 60 W N 0.517 121.971 121.300 0.257 0.000 2.338 60 W HA -0.173 4.486 4.660 -0.001 0.000 0.304 60 W C 2.465 179.003 176.519 0.031 0.000 1.212 60 W CA 1.307 58.751 57.345 0.165 0.000 1.264 60 W CB -0.501 29.079 29.460 0.200 0.000 1.142 60 W HN 0.130 nan 8.180 nan 0.000 0.512 61 E N 0.873 121.184 120.200 0.185 0.000 2.031 61 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 61 E C 2.059 178.640 176.600 -0.032 0.000 0.994 61 E CA 1.564 58.019 56.400 0.092 0.000 0.800 61 E CB -0.301 29.447 29.700 0.079 0.000 0.752 61 E HN 0.114 nan 8.360 nan 0.000 0.447 62 R N -0.152 120.269 120.500 -0.132 0.000 2.115 62 R HA -0.082 4.257 4.340 -0.002 0.000 0.230 62 R C 2.020 178.113 176.300 -0.345 0.000 1.111 62 R CA 1.342 57.312 56.100 -0.215 0.000 0.976 62 R CB -0.026 30.133 30.300 -0.236 0.000 0.870 62 R HN 0.167 nan 8.270 nan 0.000 0.445 63 E N -0.454 119.434 120.200 -0.519 0.000 2.122 63 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 63 E C 1.959 178.248 176.600 -0.520 0.000 0.977 63 E CA 1.072 57.014 56.400 -0.764 0.000 0.820 63 E CB -0.351 28.575 29.700 -1.289 0.000 0.770 63 E HN 0.190 nan 8.360 nan 0.000 0.462 64 T N 2.043 116.514 114.554 -0.137 0.000 2.720 64 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 64 T C 1.894 176.577 174.700 -0.028 0.000 1.037 64 T CA 1.445 63.617 62.100 0.120 0.000 1.144 64 T CB -0.130 68.893 68.868 0.258 0.000 0.864 64 T HN 0.228 nan 8.240 nan 0.000 0.444 65 Q N 0.386 120.141 119.800 -0.074 0.000 2.084 65 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 65 Q C 2.457 178.370 176.000 -0.145 0.000 0.978 65 Q CA 1.198 56.952 55.803 -0.083 0.000 0.844 65 Q CB -0.167 28.524 28.738 -0.078 0.000 0.898 65 Q HN 0.468 nan 8.270 nan 0.000 0.426 66 K N 0.597 120.871 120.400 -0.211 0.000 2.097 66 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 66 K C 2.049 178.506 176.600 -0.238 0.000 1.050 66 K CA 1.007 57.155 56.287 -0.231 0.000 0.938 66 K CB -0.104 32.220 32.500 -0.294 0.000 0.718 66 K HN 0.122 nan 8.250 nan 0.000 0.442 67 A N 2.013 124.654 122.820 -0.298 0.000 1.883 67 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 67 A C 1.966 179.283 177.584 -0.445 0.000 1.186 67 A CA 1.930 53.725 52.037 -0.404 0.000 0.624 67 A CB -0.436 18.038 19.000 -0.876 0.000 0.822 67 A HN 0.389 nan 8.150 nan 0.000 0.444 68 K N -0.901 119.287 120.400 -0.354 0.000 2.147 68 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 68 K C 2.105 178.601 176.600 -0.174 0.000 1.049 68 K CA 0.978 57.151 56.287 -0.189 0.000 0.936 68 K CB -0.382 32.094 32.500 -0.040 0.000 0.722 68 K HN 0.485 nan 8.250 nan 0.000 0.446 69 G N 1.632 110.333 108.800 -0.164 0.000 2.404 69 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.215 69 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.215 69 G C 1.297 176.099 174.900 -0.163 0.000 1.174 69 G CA 0.569 45.583 45.100 -0.144 0.000 0.780 69 G HN 0.177 nan 8.290 nan 0.000 0.537 70 N N 0.710 119.315 118.700 -0.158 0.000 2.061 70 N HA -0.131 4.607 4.740 -0.002 0.000 0.193 70 N C 2.008 177.386 175.510 -0.219 0.000 1.030 70 N CA 1.388 54.394 53.050 -0.073 0.000 0.856 70 N CB -0.490 38.070 38.487 0.122 0.000 1.023 70 N HN 0.612 nan 8.380 nan 0.000 0.424 71 E N 0.374 120.167 120.200 -0.679 0.000 2.097 71 E HA -0.300 4.049 4.350 -0.002 0.000 0.196 71 E C 1.841 178.245 176.600 -0.327 0.000 1.000 71 E CA 1.441 57.270 56.400 -0.951 0.000 0.804 71 E CB 0.026 29.312 29.700 -0.691 0.000 0.740 71 E HN 0.203 nan 8.360 nan 0.000 0.454 72 Q N 0.329 120.006 119.800 -0.205 0.000 2.046 72 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 72 Q C 2.203 178.140 176.000 -0.105 0.000 0.975 72 Q CA 2.086 57.820 55.803 -0.114 0.000 0.836 72 Q CB -0.691 27.990 28.738 -0.095 0.000 0.896 72 Q HN 0.136 nan 8.270 nan 0.000 0.428 73 S N -0.651 114.962 115.700 -0.145 0.000 2.380 73 S HA -0.149 4.320 4.470 -0.002 0.000 0.229 73 S C 1.443 175.905 174.600 -0.229 0.000 1.043 73 S CA 1.513 59.590 58.200 -0.205 0.000 1.038 73 S CB -0.402 62.626 63.200 -0.285 0.000 0.872 73 S HN 0.479 nan 8.310 nan 0.000 0.456 74 F N 0.970 120.878 119.950 -0.071 0.000 2.335 74 F HA 0.186 4.712 4.527 -0.002 0.000 0.296 74 F C 2.353 178.159 175.800 0.011 0.000 1.091 74 F CA 0.479 58.488 58.000 0.016 0.000 1.399 74 F CB -0.236 38.825 39.000 0.102 0.000 1.067 74 F HN 0.019 nan 8.300 nan 0.000 0.520 75 R N -0.219 120.352 120.500 0.118 0.000 2.080 75 R HA -0.142 4.197 4.340 -0.002 0.000 0.236 75 R C 2.205 178.524 176.300 0.032 0.000 1.137 75 R CA 1.621 57.766 56.100 0.074 0.000 0.943 75 R CB -0.915 29.400 30.300 0.026 0.000 0.846 75 R HN 0.102 nan 8.270 nan 0.000 0.431 76 V N 1.569 121.473 119.914 -0.017 0.000 2.332 76 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 76 V C 1.499 177.544 176.094 -0.081 0.000 1.055 76 V CA 1.969 64.236 62.300 -0.055 0.000 1.038 76 V CB -0.469 31.309 31.823 -0.075 0.000 0.651 76 V HN 0.309 nan 8.190 nan 0.000 0.450 77 D N -0.116 120.243 120.400 -0.069 0.000 2.158 77 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 77 D C 2.058 178.308 176.300 -0.084 0.000 0.995 77 D CA 1.281 55.227 54.000 -0.089 0.000 0.846 77 D CB -0.234 40.568 40.800 0.003 0.000 0.941 77 D HN 0.356 nan 8.370 nan 0.000 0.456 78 L N 0.127 121.364 121.223 0.024 0.000 2.005 78 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 78 L C 2.666 179.519 176.870 -0.028 0.000 1.072 78 L CA 1.027 55.901 54.840 0.057 0.000 0.744 78 L CB -0.181 41.964 42.059 0.144 0.000 0.895 78 L HN -0.077 nan 8.230 nan 0.000 0.433 79 R N -0.710 119.767 120.500 -0.038 0.000 2.096 79 R HA -0.185 4.154 4.340 -0.002 0.000 0.240 79 R C 2.265 178.472 176.300 -0.156 0.000 1.139 79 R CA 2.148 58.209 56.100 -0.067 0.000 0.952 79 R CB -0.741 29.526 30.300 -0.054 0.000 0.854 79 R HN 0.343 nan 8.270 nan 0.000 0.436 80 T N 1.476 115.882 114.554 -0.246 0.000 2.746 80 T HA -0.096 4.252 4.350 -0.002 0.000 0.267 80 T C 1.817 176.157 174.700 -0.600 0.000 1.039 80 T CA 1.020 62.848 62.100 -0.455 0.000 1.142 80 T CB -0.082 68.460 68.868 -0.543 0.000 0.866 80 T HN 0.154 nan 8.240 nan 0.000 0.444 81 L N 0.396 121.324 121.223 -0.492 0.000 2.217 81 L HA 0.063 4.401 4.340 -0.002 0.000 0.211 81 L C 2.402 179.140 176.870 -0.220 0.000 1.107 81 L CA 0.503 55.047 54.840 -0.492 0.000 0.783 81 L CB -0.377 41.161 42.059 -0.868 0.000 0.919 81 L HN 0.273 nan 8.230 nan 0.000 0.442 82 L N -0.446 120.684 121.223 -0.155 0.000 2.042 82 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 82 L C 2.410 179.285 176.870 0.008 0.000 1.076 82 L CA 1.831 56.639 54.840 -0.053 0.000 0.749 82 L CB -0.781 41.260 42.059 -0.031 0.000 0.893 82 L HN 0.351 nan 8.230 nan 0.000 0.432 83 G N -1.970 106.813 108.800 -0.029 0.000 2.408 83 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.213 83 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.213 83 G C 1.274 176.234 174.900 0.100 0.000 1.177 83 G CA 0.016 45.132 45.100 0.027 0.000 0.802 83 G HN 0.191 nan 8.290 nan 0.000 0.533 84 Y N 0.298 120.499 120.300 -0.164 0.000 2.173 84 Y HA -0.146 4.403 4.550 -0.002 0.000 0.282 84 Y C 1.777 177.437 175.900 -0.400 0.000 1.192 84 Y CA 0.424 58.337 58.100 -0.312 0.000 1.176 84 Y CB -0.618 37.582 38.460 -0.433 0.000 0.969 84 Y HN 0.359 nan 8.280 nan 0.000 0.519 85 Y N 0.362 120.718 120.300 0.092 0.000 2.636 85 Y HA 0.183 4.732 4.550 -0.002 0.000 0.260 85 Y C 0.268 176.200 175.900 0.053 0.000 1.177 85 Y CA -0.815 57.328 58.100 0.070 0.000 1.209 85 Y CB -0.802 37.720 38.460 0.103 0.000 1.166 85 Y HN 0.181 nan 8.280 nan 0.000 0.531 86 N N 1.304 120.087 118.700 0.138 0.000 2.676 86 N HA -0.265 4.474 4.740 -0.002 0.000 0.290 86 N C -0.786 174.792 175.510 0.113 0.000 1.109 86 N CA 0.419 53.527 53.050 0.097 0.000 0.779 86 N CB -0.805 37.722 38.487 0.067 0.000 0.947 86 N HN 0.567 nan 8.380 nan 0.000 0.566 87 Q N 0.147 120.011 119.800 0.106 0.000 2.378 87 Q HA 0.507 4.846 4.340 -0.002 0.000 0.276 87 Q C 0.046 176.104 176.000 0.097 0.000 1.083 87 Q CA -0.891 54.978 55.803 0.111 0.000 0.856 87 Q CB 1.528 30.328 28.738 0.103 0.000 1.383 87 Q HN 0.501 nan 8.270 nan 0.000 0.458 88 S N -0.016 115.754 115.700 0.117 0.000 2.600 88 S HA 0.078 4.547 4.470 -0.002 0.000 0.265 88 S C 0.678 175.342 174.600 0.106 0.000 1.325 88 S CA -0.284 57.974 58.200 0.097 0.000 1.002 88 S CB 0.568 63.821 63.200 0.089 0.000 0.921 88 S HN 0.486 nan 8.310 nan 0.000 0.554 89 K N 2.196 122.642 120.400 0.077 0.000 2.366 89 K HA 0.087 4.406 4.320 -0.002 0.000 0.198 89 K C 1.501 178.149 176.600 0.079 0.000 1.044 89 K CA 0.921 57.251 56.287 0.072 0.000 0.973 89 K CB -0.534 31.995 32.500 0.049 0.000 0.767 89 K HN 0.770 nan 8.250 nan 0.000 0.475 90 G N 0.287 109.132 108.800 0.075 0.000 3.277 90 G HA2 0.153 4.111 3.960 -0.002 0.000 0.243 90 G HA3 0.153 4.111 3.960 -0.002 0.000 0.243 90 G C 0.463 175.393 174.900 0.050 0.000 1.107 90 G CA -0.060 45.073 45.100 0.055 0.000 0.771 90 G HN 0.212 nan 8.290 nan 0.000 0.544 91 G N -0.058 108.794 108.800 0.087 0.000 2.425 91 G HA2 0.427 4.386 3.960 -0.002 0.000 0.302 91 G HA3 0.427 4.386 3.960 -0.002 0.000 0.302 91 G C -0.337 174.535 174.900 -0.047 0.000 1.159 91 G CA -0.175 44.933 45.100 0.013 0.000 0.865 91 G HN 0.173 nan 8.290 nan 0.000 0.515 92 S N 0.263 115.825 115.700 -0.231 0.000 2.525 92 S HA 0.546 5.015 4.470 -0.002 0.000 0.278 92 S C -0.527 173.774 174.600 -0.498 0.000 1.234 92 S CA -0.687 57.387 58.200 -0.210 0.000 1.058 92 S CB 0.232 63.351 63.200 -0.136 0.000 0.983 92 S HN 0.585 nan 8.310 nan 0.000 0.495 93 H N 1.732 120.793 119.070 -0.014 0.000 2.961 93 H HA 0.418 4.972 4.556 -0.002 0.000 0.371 93 H C -0.886 174.422 175.328 -0.033 0.000 1.190 93 H CA -0.590 55.413 56.048 -0.076 0.000 1.138 93 H CB 1.985 31.734 29.762 -0.020 0.000 1.816 93 H HN 0.528 nan 8.280 nan 0.000 0.551 94 T N 2.902 117.465 114.554 0.016 0.000 2.841 94 T HA 0.501 4.850 4.350 -0.002 0.000 0.283 94 T C 0.387 175.161 174.700 0.124 0.000 1.000 94 T CA -0.611 61.517 62.100 0.046 0.000 0.977 94 T CB 1.112 69.972 68.868 -0.014 0.000 0.979 94 T HN 0.282 nan 8.240 nan 0.000 0.446 95 I N 2.877 123.553 120.570 0.177 0.000 2.441 95 I HA 0.424 4.593 4.170 -0.002 0.000 0.295 95 I C -0.201 175.961 176.117 0.074 0.000 0.994 95 I CA -0.849 60.586 61.300 0.225 0.000 1.144 95 I CB 1.986 40.190 38.000 0.340 0.000 1.314 95 I HN 0.461 nan 8.210 nan 0.000 0.445 96 Q N 4.480 124.329 119.800 0.081 0.000 2.375 96 Q HA 0.699 5.038 4.340 -0.002 0.000 0.271 96 Q C -1.395 174.570 176.000 -0.057 0.000 1.074 96 Q CA -0.749 55.042 55.803 -0.019 0.000 0.808 96 Q CB 3.546 32.290 28.738 0.011 0.000 1.327 96 Q HN 0.385 nan 8.270 nan 0.000 0.441 97 V N 2.783 122.596 119.914 -0.168 0.000 2.735 97 V HA 0.567 4.685 4.120 -0.002 0.000 0.310 97 V C -0.672 175.317 176.094 -0.174 0.000 1.061 97 V CA -0.690 61.483 62.300 -0.210 0.000 0.913 97 V CB 1.980 33.613 31.823 -0.316 0.000 1.005 97 V HN 0.661 nan 8.190 nan 0.000 0.428 98 I N 2.975 123.452 120.570 -0.155 0.000 2.406 98 I HA 0.642 4.811 4.170 -0.002 0.000 0.290 98 I C -0.300 175.860 176.117 0.073 0.000 0.999 98 I CA -0.140 61.014 61.300 -0.244 0.000 1.124 98 I CB 1.987 39.725 38.000 -0.437 0.000 1.289 98 I HN 0.664 nan 8.210 nan 0.000 0.441 99 S N 4.146 119.957 115.700 0.186 0.000 2.572 99 S HA 0.938 5.407 4.470 -0.002 0.000 0.274 99 S C -0.562 174.239 174.600 0.335 0.000 1.150 99 S CA 0.065 58.430 58.200 0.276 0.000 0.944 99 S CB 1.815 65.149 63.200 0.224 0.000 1.071 99 S HN 1.090 nan 8.310 nan 0.000 0.479 100 G N 1.540 110.414 108.800 0.123 0.000 2.351 100 G HA2 0.381 4.339 3.960 -0.002 0.000 0.279 100 G HA3 0.381 4.339 3.960 -0.002 0.000 0.279 100 G C -0.971 173.661 174.900 -0.446 0.000 1.297 100 G CA 0.068 45.199 45.100 0.053 0.000 0.886 100 G HN 1.909 nan 8.290 nan 0.000 0.493 101 c N -1.317 117.146 118.600 -0.228 0.000 2.698 101 c HA 0.891 5.460 4.570 -0.002 0.000 0.309 101 c C -0.557 173.525 174.090 -0.014 0.000 1.186 101 c CA -0.917 55.283 56.329 -0.216 0.000 1.474 101 c CB 1.205 43.664 42.510 -0.086 0.000 2.020 101 c HN 1.077 nan 8.230 nan 0.000 0.474 102 E N 1.380 121.615 120.200 0.059 0.000 2.171 102 E HA 0.680 5.028 4.350 -0.002 0.000 0.271 102 E C -0.645 176.010 176.600 0.093 0.000 0.916 102 E CA -0.565 55.922 56.400 0.145 0.000 0.774 102 E CB 1.835 31.667 29.700 0.221 0.000 1.128 102 E HN 1.032 nan 8.360 nan 0.000 0.403 103 V N 1.543 121.515 119.914 0.096 0.000 2.735 103 V HA 0.856 4.974 4.120 -0.002 0.000 0.310 103 V C 0.316 176.450 176.094 0.066 0.000 1.061 103 V CA -0.330 62.013 62.300 0.071 0.000 0.913 103 V CB 1.442 33.305 31.823 0.066 0.000 1.005 103 V HN 0.702 nan 8.190 nan 0.000 0.428 104 G N 2.281 111.106 108.800 0.041 0.000 2.634 104 G HA2 0.367 4.325 3.960 -0.002 0.000 0.255 104 G HA3 0.367 4.325 3.960 -0.002 0.000 0.255 104 G C 1.019 175.940 174.900 0.036 0.000 1.205 104 G CA 0.098 45.212 45.100 0.024 0.000 0.884 104 G HN 1.698 nan 8.290 nan 0.000 0.549 105 S N -0.507 115.203 115.700 0.017 0.000 2.469 105 S HA -0.155 4.314 4.470 -0.002 0.000 0.238 105 S C 1.461 176.079 174.600 0.030 0.000 0.998 105 S CA 1.556 59.776 58.200 0.033 0.000 0.957 105 S CB -0.152 63.051 63.200 0.006 0.000 0.764 105 S HN 0.692 nan 8.310 nan 0.000 0.514 106 D N 0.554 120.965 120.400 0.018 0.000 2.355 106 D HA 0.214 4.853 4.640 -0.002 0.000 0.218 106 D C 1.461 177.766 176.300 0.007 0.000 1.004 106 D CA 0.670 54.675 54.000 0.009 0.000 0.880 106 D CB -0.826 39.976 40.800 0.003 0.000 0.911 106 D HN 0.589 nan 8.370 nan 0.000 0.528 107 G N 0.181 108.992 108.800 0.017 0.000 2.175 107 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.244 107 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.244 107 G C 0.248 175.150 174.900 0.002 0.000 0.982 107 G CA -0.069 45.036 45.100 0.008 0.000 0.641 107 G HN 0.497 nan 8.290 nan 0.000 0.527 108 R N -0.287 120.217 120.500 0.007 0.000 2.404 108 R HA 0.561 4.899 4.340 -0.002 0.000 0.291 108 R C 0.348 176.654 176.300 0.010 0.000 1.025 108 R CA -0.957 55.145 56.100 0.003 0.000 0.991 108 R CB 0.648 30.949 30.300 0.002 0.000 1.053 108 R HN 0.180 nan 8.270 nan 0.000 0.479 109 L N 4.732 125.957 121.223 0.004 0.000 2.654 109 L HA -0.077 4.261 4.340 -0.002 0.000 0.271 109 L C 0.706 177.588 176.870 0.020 0.000 1.169 109 L CA 0.870 55.715 54.840 0.008 0.000 0.947 109 L CB 0.277 42.332 42.059 -0.006 0.000 1.232 109 L HN 0.735 nan 8.230 nan 0.000 0.486 110 L N 5.541 126.785 121.223 0.035 0.000 2.446 110 L HA 0.148 4.486 4.340 -0.002 0.000 0.219 110 L C 0.403 177.311 176.870 0.063 0.000 1.116 110 L CA 0.259 55.125 54.840 0.043 0.000 0.844 110 L CB -0.224 41.863 42.059 0.047 0.000 0.970 110 L HN 0.851 nan 8.230 nan 0.000 0.457 111 R N -1.748 118.797 120.500 0.074 0.000 4.920 111 R HA 0.240 4.578 4.340 -0.002 0.000 0.241 111 R C -1.078 175.265 176.300 0.071 0.000 0.971 111 R CA -0.365 55.796 56.100 0.102 0.000 1.351 111 R CB -0.499 29.898 30.300 0.161 0.000 1.208 111 R HN -0.088 nan 8.270 nan 0.000 0.653 112 G N 2.434 111.241 108.800 0.011 0.000 2.400 112 G HA2 0.742 4.700 3.960 -0.002 0.000 0.333 112 G HA3 0.742 4.700 3.960 -0.002 0.000 0.333 112 G C -1.295 173.583 174.900 -0.038 0.000 1.143 112 G CA -0.715 44.298 45.100 -0.146 0.000 0.914 112 G HN 0.637 nan 8.290 nan 0.000 0.480 113 Y N -1.743 118.617 120.300 0.099 0.000 2.624 113 Y HA 0.750 5.298 4.550 -0.002 0.000 0.334 113 Y C -0.772 175.215 175.900 0.144 0.000 1.155 113 Y CA -1.595 56.564 58.100 0.098 0.000 1.046 113 Y CB 1.742 40.254 38.460 0.086 0.000 1.316 113 Y HN 0.573 nan 8.280 nan 0.000 0.457 114 Q N 1.812 121.845 119.800 0.389 0.000 2.406 114 Q HA 0.390 4.728 4.340 -0.002 0.000 0.244 114 Q C -2.052 174.220 176.000 0.454 0.000 0.884 114 Q CA -0.471 55.564 55.803 0.386 0.000 0.813 114 Q CB 1.730 30.693 28.738 0.376 0.000 1.368 114 Q HN 0.868 nan 8.270 nan 0.000 0.439 115 Q N 2.518 122.522 119.800 0.341 0.000 2.316 115 Q HA 0.440 4.779 4.340 -0.002 0.000 0.264 115 Q C -1.407 174.783 176.000 0.316 0.000 0.987 115 Q CA -0.552 55.453 55.803 0.337 0.000 0.852 115 Q CB 1.868 30.710 28.738 0.174 0.000 1.287 115 Q HN 0.486 nan 8.270 nan 0.000 0.448 116 Y N 0.458 120.956 120.300 0.331 0.000 2.487 116 Y HA 0.738 5.287 4.550 -0.002 0.000 0.337 116 Y C -0.111 175.977 175.900 0.313 0.000 1.076 116 Y CA -0.722 57.584 58.100 0.344 0.000 1.115 116 Y CB 2.056 40.792 38.460 0.460 0.000 1.235 116 Y HN 0.680 nan 8.280 nan 0.000 0.468 117 A N 1.873 124.945 122.820 0.419 0.000 2.539 117 A HA 0.669 4.987 4.320 -0.002 0.000 0.296 117 A C -2.460 175.334 177.584 0.350 0.000 1.073 117 A CA -0.650 51.595 52.037 0.347 0.000 0.700 117 A CB 1.234 20.358 19.000 0.206 0.000 1.296 117 A HN 0.602 nan 8.150 nan 0.000 0.405 118 Y N 1.031 121.425 120.300 0.157 0.000 2.376 118 Y HA 0.440 4.989 4.550 -0.002 0.000 0.340 118 Y C -0.058 175.870 175.900 0.046 0.000 0.965 118 Y CA -0.883 57.256 58.100 0.065 0.000 1.078 118 Y CB 1.302 39.759 38.460 -0.005 0.000 1.193 118 Y HN 0.884 nan 8.280 nan 0.000 0.452 119 D N 4.353 124.515 120.400 -0.396 0.000 2.702 119 D HA -0.205 4.434 4.640 -0.002 0.000 0.233 119 D C 1.221 177.453 176.300 -0.114 0.000 1.164 119 D CA 2.016 55.832 54.000 -0.307 0.000 0.638 119 D CB -1.063 39.479 40.800 -0.429 0.000 1.041 119 D HN 1.211 nan 8.370 nan 0.000 0.422 120 G N -2.031 106.751 108.800 -0.031 0.000 2.179 120 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.260 120 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.260 120 G C 0.489 175.415 174.900 0.044 0.000 0.977 120 G CA 0.385 45.491 45.100 0.010 0.000 0.641 120 G HN 0.596 nan 8.290 nan 0.000 0.533 121 C N 1.445 120.787 119.300 0.070 0.000 2.411 121 C HA 0.580 5.038 4.460 -0.002 0.000 0.330 121 C C 0.325 175.427 174.990 0.186 0.000 1.224 121 C CA -1.284 57.798 59.018 0.107 0.000 1.770 121 C CB 1.295 29.088 27.740 0.089 0.000 2.297 121 C HN 0.473 nan 8.230 nan 0.000 0.507 122 D N 0.742 121.244 120.400 0.170 0.000 2.571 122 D HA -0.042 4.596 4.640 -0.002 0.000 0.231 122 D C -0.027 176.447 176.300 0.290 0.000 1.133 122 D CA 0.843 54.972 54.000 0.214 0.000 0.862 122 D CB 0.601 41.492 40.800 0.151 0.000 1.179 122 D HN 0.769 nan 8.370 nan 0.000 0.474 123 Y N 2.659 123.086 120.300 0.211 0.000 2.673 123 Y HA 0.374 4.922 4.550 -0.002 0.000 0.278 123 Y C 0.148 176.131 175.900 0.138 0.000 1.127 123 Y CA 0.032 58.250 58.100 0.197 0.000 1.261 123 Y CB 0.871 39.477 38.460 0.244 0.000 1.412 123 Y HN 0.433 nan 8.280 nan 0.000 0.496 124 I N 0.310 121.024 120.570 0.241 0.000 2.947 124 I HA 0.619 4.788 4.170 -0.002 0.000 0.301 124 I C -1.970 174.399 176.117 0.420 0.000 1.453 124 I CA -0.941 60.465 61.300 0.176 0.000 0.984 124 I CB 2.076 40.057 38.000 -0.031 0.000 1.333 124 I HN 0.084 nan 8.210 nan 0.000 0.475 125 A N 5.410 128.496 122.820 0.443 0.000 2.572 125 A HA 0.715 5.034 4.320 -0.002 0.000 0.295 125 A C -2.014 175.854 177.584 0.473 0.000 1.072 125 A CA -0.516 51.798 52.037 0.461 0.000 0.691 125 A CB 1.861 21.031 19.000 0.283 0.000 1.291 125 A HN 0.734 nan 8.150 nan 0.000 0.404 126 L N 1.156 122.574 121.223 0.326 0.000 2.325 126 L HA 0.503 4.842 4.340 -0.002 0.000 0.279 126 L C -0.081 176.772 176.870 -0.030 0.000 1.054 126 L CA -0.408 54.386 54.840 -0.077 0.000 0.804 126 L CB 1.056 42.847 42.059 -0.447 0.000 1.200 126 L HN 0.825 nan 8.230 nan 0.000 0.436 127 N N 2.358 120.993 118.700 -0.109 0.000 2.503 127 N HA 0.067 4.805 4.740 -0.002 0.000 0.267 127 N C -0.154 175.342 175.510 -0.024 0.000 1.214 127 N CA -0.394 52.636 53.050 -0.033 0.000 0.959 127 N CB 0.619 39.085 38.487 -0.036 0.000 1.142 127 N HN 0.673 nan 8.380 nan 0.000 0.455 128 E N 0.571 120.781 120.200 0.017 0.000 2.499 128 E HA -0.154 4.195 4.350 -0.002 0.000 0.207 128 E C -0.260 176.344 176.600 0.007 0.000 1.175 128 E CA 0.461 56.879 56.400 0.031 0.000 0.932 128 E CB -0.223 29.503 29.700 0.043 0.000 0.906 128 E HN 0.542 nan 8.360 nan 0.000 0.556 129 D N -1.339 119.048 120.400 -0.022 0.000 2.556 129 D HA -0.000 4.638 4.640 -0.002 0.000 0.237 129 D C 0.856 177.120 176.300 -0.060 0.000 1.296 129 D CA -0.316 53.666 54.000 -0.030 0.000 0.807 129 D CB -0.349 40.436 40.800 -0.026 0.000 1.084 129 D HN 0.081 nan 8.370 nan 0.000 0.510 130 L N -0.800 120.369 121.223 -0.089 0.000 4.436 130 L HA -0.358 3.980 4.340 -0.002 0.000 0.436 130 L C 1.292 178.057 176.870 -0.175 0.000 1.128 130 L CA 1.263 56.023 54.840 -0.133 0.000 0.973 130 L CB -1.291 40.725 42.059 -0.072 0.000 1.899 130 L HN 0.191 nan 8.230 nan 0.000 1.002 131 K N -0.959 119.341 120.400 -0.167 0.000 2.367 131 K HA 0.149 4.467 4.320 -0.002 0.000 0.198 131 K C 0.794 177.282 176.600 -0.187 0.000 1.132 131 K CA 1.154 57.361 56.287 -0.134 0.000 0.941 131 K CB 0.624 33.090 32.500 -0.056 0.000 1.052 131 K HN 0.378 nan 8.250 nan 0.000 0.507 132 T N -0.874 113.552 114.554 -0.212 0.000 2.932 132 T HA 0.433 4.782 4.350 -0.002 0.000 0.289 132 T C -1.100 173.452 174.700 -0.247 0.000 1.039 132 T CA -0.766 61.249 62.100 -0.142 0.000 1.024 132 T CB 1.148 70.014 68.868 -0.002 0.000 1.090 132 T HN 0.068 nan 8.240 nan 0.000 0.496 133 W N 0.811 122.176 121.300 0.109 0.000 2.417 133 W HA 0.467 5.125 4.660 -0.002 0.000 0.315 133 W C -0.066 176.491 176.519 0.063 0.000 1.045 133 W CA -0.757 56.658 57.345 0.116 0.000 1.221 133 W CB 1.003 30.551 29.460 0.146 0.000 1.309 133 W HN 0.472 nan 8.180 nan 0.000 0.453 134 T N 3.646 118.356 114.554 0.260 0.000 2.738 134 T HA 0.448 4.796 4.350 -0.002 0.000 0.294 134 T C 0.434 175.215 174.700 0.136 0.000 0.914 134 T CA -0.250 61.944 62.100 0.157 0.000 1.052 134 T CB -0.013 68.926 68.868 0.119 0.000 0.897 134 T HN 0.484 nan 8.240 nan 0.000 0.522 135 A N 2.699 125.550 122.820 0.051 0.000 2.340 135 A HA 0.692 5.011 4.320 -0.002 0.000 0.268 135 A C 1.305 178.855 177.584 -0.057 0.000 1.100 135 A CA -0.376 51.618 52.037 -0.072 0.000 0.803 135 A CB 0.344 19.243 19.000 -0.168 0.000 1.043 135 A HN 0.907 nan 8.150 nan 0.000 0.488 136 A N 1.122 123.890 122.820 -0.085 0.000 2.140 136 A HA 0.428 4.746 4.320 -0.002 0.000 0.209 136 A C 0.624 178.198 177.584 -0.017 0.000 1.181 136 A CA 1.362 53.390 52.037 -0.014 0.000 0.824 136 A CB -0.128 18.898 19.000 0.043 0.000 0.879 136 A HN 0.970 nan 8.150 nan 0.000 0.480 137 D N -3.877 116.482 120.400 -0.068 0.000 3.557 137 D HA 0.182 4.821 4.640 -0.002 0.000 0.331 137 D C 0.783 177.024 176.300 -0.099 0.000 1.442 137 D CA -0.542 53.442 54.000 -0.027 0.000 0.971 137 D CB -0.380 40.473 40.800 0.089 0.000 1.423 137 D HN -0.202 nan 8.370 nan 0.000 0.604 138 M N 0.635 120.197 119.600 -0.063 0.000 3.288 138 M HA 0.079 4.558 4.480 -0.002 0.000 0.291 138 M C 1.994 178.127 176.300 -0.277 0.000 1.067 138 M CA 2.669 57.878 55.300 -0.152 0.000 1.066 138 M CB -1.807 30.717 32.600 -0.127 0.000 1.172 138 M HN 0.707 nan 8.290 nan 0.000 0.584 139 A N -0.602 122.000 122.820 -0.363 0.000 2.248 139 A HA 0.227 4.545 4.320 -0.002 0.000 0.210 139 A C 2.021 179.371 177.584 -0.388 0.000 1.174 139 A CA 1.377 53.120 52.037 -0.491 0.000 0.750 139 A CB -1.004 17.594 19.000 -0.671 0.000 0.780 139 A HN 0.659 nan 8.150 nan 0.000 0.478 140 A N -0.309 122.216 122.820 -0.492 0.000 2.066 140 A HA 0.106 4.425 4.320 -0.002 0.000 0.218 140 A C 1.947 179.208 177.584 -0.539 0.000 1.157 140 A CA 0.863 52.400 52.037 -0.833 0.000 0.670 140 A CB -0.367 18.003 19.000 -1.051 0.000 0.804 140 A HN 0.492 nan 8.150 nan 0.000 0.453 141 L N -0.566 120.407 121.223 -0.417 0.000 2.056 141 L HA -0.182 4.156 4.340 -0.002 0.000 0.207 141 L C 2.400 178.998 176.870 -0.452 0.000 1.078 141 L CA 1.252 55.861 54.840 -0.386 0.000 0.749 141 L CB -0.687 41.158 42.059 -0.358 0.000 0.901 141 L HN 0.392 nan 8.230 nan 0.000 0.433 142 I N -0.244 120.056 120.570 -0.450 0.000 2.099 142 I HA -0.295 3.873 4.170 -0.002 0.000 0.239 142 I C 2.581 178.492 176.117 -0.343 0.000 1.066 142 I CA 1.763 62.829 61.300 -0.391 0.000 1.324 142 I CB -0.778 36.940 38.000 -0.469 0.000 1.037 142 I HN 0.251 nan 8.210 nan 0.000 0.401 143 T N 0.859 115.159 114.554 -0.423 0.000 2.624 143 T HA -0.294 4.055 4.350 -0.002 0.000 0.268 143 T C 1.963 176.157 174.700 -0.844 0.000 1.041 143 T CA 1.698 63.362 62.100 -0.727 0.000 1.159 143 T CB -0.337 68.031 68.868 -0.832 0.000 0.863 143 T HN 0.280 nan 8.240 nan 0.000 0.434 144 K N 0.020 120.061 120.400 -0.599 0.000 2.103 144 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 144 K C 2.207 178.760 176.600 -0.079 0.000 1.048 144 K CA 1.551 57.617 56.287 -0.367 0.000 0.930 144 K CB -0.289 32.129 32.500 -0.137 0.000 0.716 144 K HN 0.385 nan 8.250 nan 0.000 0.444 145 H N 1.058 120.006 119.070 -0.204 0.000 2.267 145 H HA -0.115 4.439 4.556 -0.002 0.000 0.297 145 H C 2.102 177.378 175.328 -0.086 0.000 1.080 145 H CA 1.937 57.919 56.048 -0.109 0.000 1.278 145 H CB -0.220 29.472 29.762 -0.117 0.000 1.365 145 H HN 0.192 nan 8.280 nan 0.000 0.489 146 K N -0.270 120.107 120.400 -0.038 0.000 2.074 146 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 146 K C 1.751 178.437 176.600 0.144 0.000 1.048 146 K CA 1.646 57.920 56.287 -0.021 0.000 0.926 146 K CB -0.160 32.267 32.500 -0.122 0.000 0.713 146 K HN 0.279 nan 8.250 nan 0.000 0.444 147 W N 1.589 122.805 121.300 -0.139 0.000 2.584 147 W HA 0.069 4.728 4.660 -0.002 0.000 0.264 147 W C 1.762 178.380 176.519 0.165 0.000 1.264 147 W CA 0.087 57.375 57.345 -0.095 0.000 1.306 147 W CB -0.565 28.579 29.460 -0.526 0.000 1.110 147 W HN 0.254 nan 8.180 nan 0.000 0.606 148 E N 0.556 120.968 120.200 0.353 0.000 1.998 148 E HA -0.238 4.110 4.350 -0.002 0.000 0.195 148 E C 2.130 178.837 176.600 0.178 0.000 0.994 148 E CA 1.975 58.558 56.400 0.305 0.000 0.835 148 E CB -0.258 29.573 29.700 0.218 0.000 0.786 148 E HN 0.233 nan 8.360 nan 0.000 0.467 149 Q N 0.822 120.671 119.800 0.082 0.000 1.975 149 Q HA -0.115 4.224 4.340 -0.002 0.000 0.205 149 Q C 2.062 178.100 176.000 0.064 0.000 0.990 149 Q CA 1.690 57.514 55.803 0.035 0.000 0.845 149 Q CB -0.543 28.174 28.738 -0.036 0.000 0.913 149 Q HN 0.230 nan 8.270 nan 0.000 0.420 150 A N 1.064 123.932 122.820 0.079 0.000 2.272 150 A HA 0.195 4.513 4.320 -0.002 0.000 0.213 150 A C 1.360 179.002 177.584 0.096 0.000 1.183 150 A CA 0.782 52.868 52.037 0.082 0.000 0.719 150 A CB -1.353 17.703 19.000 0.094 0.000 0.771 150 A HN 0.816 nan 8.150 nan 0.000 0.484 151 G N -0.602 108.272 108.800 0.124 0.000 2.462 151 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.283 151 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.283 151 G C 0.126 175.089 174.900 0.105 0.000 1.043 151 G CA 0.589 45.757 45.100 0.113 0.000 1.300 151 G HN 0.687 nan 8.290 nan 0.000 0.518 152 E N -0.232 120.062 120.200 0.156 0.000 2.511 152 E HA 0.550 4.899 4.350 -0.002 0.000 0.209 152 E C 2.374 179.071 176.600 0.162 0.000 0.986 152 E CA 1.113 57.558 56.400 0.076 0.000 0.974 152 E CB -0.020 29.606 29.700 -0.124 0.000 1.030 152 E HN 0.821 nan 8.360 nan 0.000 0.490 153 A N 1.510 124.472 122.820 0.238 0.000 1.972 153 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 153 A C 1.961 179.584 177.584 0.065 0.000 1.169 153 A CA 1.648 53.779 52.037 0.156 0.000 0.635 153 A CB -0.472 18.608 19.000 0.132 0.000 0.810 153 A HN 0.492 nan 8.150 nan 0.000 0.446 154 E N -0.420 119.819 120.200 0.065 0.000 2.051 154 E HA -0.161 4.188 4.350 -0.002 0.000 0.189 154 E C 2.186 178.812 176.600 0.042 0.000 0.979 154 E CA 0.832 57.257 56.400 0.042 0.000 0.803 154 E CB -0.457 29.266 29.700 0.038 0.000 0.761 154 E HN 0.547 nan 8.360 nan 0.000 0.451 155 R N 0.514 121.037 120.500 0.039 0.000 2.127 155 R HA -0.012 4.326 4.340 -0.002 0.000 0.238 155 R C 2.402 178.737 176.300 0.058 0.000 1.134 155 R CA 0.909 57.029 56.100 0.034 0.000 0.975 155 R CB -0.099 30.201 30.300 0.000 0.000 0.865 155 R HN 0.266 nan 8.270 nan 0.000 0.447 156 L N 0.070 121.327 121.223 0.057 0.000 2.307 156 L HA -0.044 4.295 4.340 -0.002 0.000 0.211 156 L C 2.407 179.346 176.870 0.115 0.000 1.099 156 L CA 0.785 55.678 54.840 0.087 0.000 0.816 156 L CB -0.195 41.907 42.059 0.071 0.000 0.952 156 L HN 0.160 nan 8.230 nan 0.000 0.455 157 R N 0.195 120.731 120.500 0.059 0.000 2.075 157 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 157 R C 2.139 178.467 176.300 0.047 0.000 1.126 157 R CA 1.574 57.693 56.100 0.032 0.000 0.963 157 R CB -0.198 30.105 30.300 0.004 0.000 0.858 157 R HN 0.346 nan 8.270 nan 0.000 0.435 158 A N -0.206 122.651 122.820 0.063 0.000 1.930 158 A HA -0.135 4.183 4.320 -0.002 0.000 0.215 158 A C 1.981 179.606 177.584 0.069 0.000 1.176 158 A CA 0.994 53.062 52.037 0.052 0.000 0.632 158 A CB -0.829 18.201 19.000 0.050 0.000 0.819 158 A HN 0.605 nan 8.150 nan 0.000 0.445 159 Y N 0.693 121.001 120.300 0.014 0.000 2.081 159 Y HA -0.231 4.318 4.550 -0.002 0.000 0.280 159 Y C 1.910 177.832 175.900 0.036 0.000 1.163 159 Y CA 2.153 60.269 58.100 0.026 0.000 1.135 159 Y CB -0.358 38.109 38.460 0.012 0.000 0.970 159 Y HN 0.209 nan 8.280 nan 0.000 0.498 160 L N -0.154 121.094 121.223 0.043 0.000 2.056 160 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 160 L C 2.309 179.119 176.870 -0.099 0.000 1.078 160 L CA 1.798 56.606 54.840 -0.053 0.000 0.749 160 L CB -0.410 41.678 42.059 0.049 0.000 0.901 160 L HN 0.313 nan 8.230 nan 0.000 0.433 161 E N -0.693 119.474 120.200 -0.054 0.000 2.140 161 E HA -0.013 4.336 4.350 -0.002 0.000 0.191 161 E C 1.870 178.436 176.600 -0.057 0.000 0.973 161 E CA 0.658 57.030 56.400 -0.047 0.000 0.829 161 E CB 0.004 29.690 29.700 -0.023 0.000 0.781 161 E HN 0.489 nan 8.360 nan 0.000 0.466 162 G N 0.810 109.576 108.800 -0.057 0.000 2.542 162 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.211 162 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.211 162 G C 1.428 176.285 174.900 -0.072 0.000 1.702 162 G CA 0.662 45.733 45.100 -0.048 0.000 0.935 162 G HN 0.046 nan 8.290 nan 0.000 0.509 163 T N 0.202 114.722 114.554 -0.057 0.000 2.624 163 T HA -0.312 4.036 4.350 -0.002 0.000 0.266 163 T C 2.306 176.963 174.700 -0.073 0.000 1.050 163 T CA 1.835 63.934 62.100 -0.003 0.000 1.163 163 T CB -0.750 68.145 68.868 0.046 0.000 0.861 163 T HN 0.391 nan 8.240 nan 0.000 0.443 164 c N 0.894 119.217 118.600 -0.461 0.000 2.436 164 c HA -0.058 4.510 4.570 -0.002 0.000 0.277 164 c C 2.791 176.847 174.090 -0.057 0.000 1.241 164 c CA 0.858 56.972 56.329 -0.360 0.000 1.721 164 c CB -1.254 40.921 42.510 -0.558 0.000 2.043 164 c HN 0.436 nan 8.230 nan 0.000 0.472 165 V N 0.572 120.437 119.914 -0.082 0.000 2.295 165 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 165 V C 2.399 178.463 176.094 -0.049 0.000 1.049 165 V CA 2.485 64.760 62.300 -0.041 0.000 1.024 165 V CB -0.913 30.880 31.823 -0.049 0.000 0.648 165 V HN 0.589 nan 8.190 nan 0.000 0.447 166 E N -1.089 119.069 120.200 -0.071 0.000 2.058 166 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 166 E C 1.997 178.450 176.600 -0.245 0.000 0.997 166 E CA 2.078 58.383 56.400 -0.159 0.000 0.801 166 E CB -0.212 29.377 29.700 -0.184 0.000 0.746 166 E HN 0.727 nan 8.360 nan 0.000 0.450 167 W N 0.114 121.300 121.300 -0.190 0.000 2.436 167 W HA -0.037 4.622 4.660 -0.003 0.000 0.284 167 W C 2.020 178.258 176.519 -0.468 0.000 1.225 167 W CA 0.067 57.195 57.345 -0.362 0.000 1.271 167 W CB -0.327 28.979 29.460 -0.256 0.000 1.114 167 W HN 0.151 nan 8.180 nan 0.000 0.559 168 L N 1.280 122.521 121.223 0.029 0.000 2.012 168 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 168 L C 2.313 179.137 176.870 -0.077 0.000 1.073 168 L CA 1.933 56.805 54.840 0.052 0.000 0.748 168 L CB -0.836 41.273 42.059 0.084 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.704 119.720 120.500 -0.127 0.000 2.083 169 R HA -0.207 4.131 4.340 -0.002 0.000 0.237 169 R C 2.459 178.642 176.300 -0.195 0.000 1.137 169 R CA 1.807 57.811 56.100 -0.160 0.000 0.951 169 R CB -0.585 29.623 30.300 -0.153 0.000 0.851 169 R HN 0.438 nan 8.270 nan 0.000 0.434 170 R N 0.315 120.656 120.500 -0.266 0.000 2.083 170 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 170 R C 1.948 178.180 176.300 -0.114 0.000 1.137 170 R CA 1.709 57.653 56.100 -0.259 0.000 0.951 170 R CB -0.297 29.748 30.300 -0.425 0.000 0.851 170 R HN 0.199 nan 8.270 nan 0.000 0.434 171 Y N 1.146 121.453 120.300 0.011 0.000 2.181 171 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 171 Y C 2.268 177.922 175.900 -0.411 0.000 1.146 171 Y CA 1.011 59.094 58.100 -0.029 0.000 1.164 171 Y CB -0.749 37.720 38.460 0.014 0.000 0.982 171 Y HN 0.037 nan 8.280 nan 0.000 0.515 172 L N -0.170 120.923 121.223 -0.216 0.000 2.013 172 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 172 L C 2.582 179.254 176.870 -0.329 0.000 1.073 172 L CA 1.617 56.242 54.840 -0.359 0.000 0.753 172 L CB -0.640 41.198 42.059 -0.368 0.000 0.890 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 K N 0.526 120.793 120.400 -0.223 0.000 1.987 173 K HA -0.223 4.096 4.320 -0.002 0.000 0.216 173 K C 1.843 178.340 176.600 -0.172 0.000 1.051 173 K CA 2.365 58.553 56.287 -0.166 0.000 0.942 173 K CB -0.359 32.069 32.500 -0.120 0.000 0.722 173 K HN 0.474 nan 8.250 nan 0.000 0.444 174 N N -0.669 117.953 118.700 -0.130 0.000 2.223 174 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 174 N C 1.784 177.097 175.510 -0.329 0.000 1.016 174 N CA 0.708 53.723 53.050 -0.057 0.000 0.863 174 N CB -0.097 38.525 38.487 0.224 0.000 0.983 174 N HN 0.268 nan 8.380 nan 0.000 0.429 175 G N 1.002 109.283 108.800 -0.865 0.000 2.624 175 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 175 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 175 G C 0.924 175.412 174.900 -0.686 0.000 1.274 175 G CA 0.358 44.537 45.100 -1.535 0.000 0.856 175 G HN 0.138 nan 8.290 nan 0.000 0.555 176 N N 0.500 118.915 118.700 -0.475 0.000 1.955 176 N HA -0.422 4.317 4.740 -0.002 0.000 0.139 176 N C 2.164 177.579 175.510 -0.158 0.000 0.221 176 N CA 3.037 55.940 53.050 -0.245 0.000 1.459 176 N CB -1.296 37.081 38.487 -0.183 0.000 1.218 176 N HN 0.509 nan 8.380 nan 0.000 0.443 177 A N -0.948 121.796 122.820 -0.126 0.000 1.923 177 A HA -0.291 4.028 4.320 -0.002 0.000 0.222 177 A C 2.410 179.978 177.584 -0.028 0.000 1.258 177 A CA 3.748 55.752 52.037 -0.056 0.000 0.670 177 A CB -1.354 17.626 19.000 -0.033 0.000 0.834 177 A HN 0.691 nan 8.150 nan 0.000 0.470 178 T N -0.591 113.938 114.554 -0.042 0.000 2.976 178 T HA 0.142 4.491 4.350 -0.002 0.000 0.257 178 T C 1.800 176.531 174.700 0.050 0.000 1.051 178 T CA 0.849 62.970 62.100 0.034 0.000 1.141 178 T CB -0.257 68.699 68.868 0.147 0.000 0.881 178 T HN 0.345 nan 8.240 nan 0.000 0.461 179 L N 0.838 122.049 121.223 -0.020 0.000 2.081 179 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 179 L C 2.137 179.082 176.870 0.124 0.000 1.080 179 L CA 1.143 56.016 54.840 0.056 0.000 0.754 179 L CB -0.361 41.658 42.059 -0.066 0.000 0.893 179 L HN 0.278 nan 8.230 nan 0.000 0.433 180 L N -0.117 121.152 121.223 0.076 0.000 2.591 180 L HA 0.008 4.346 4.340 -0.002 0.000 0.228 180 L C 1.466 178.414 176.870 0.130 0.000 1.133 180 L CA -0.019 54.881 54.840 0.099 0.000 0.880 180 L CB -0.451 41.643 42.059 0.057 0.000 1.033 180 L HN 0.365 nan 8.230 nan 0.000 0.450 181 R N 0.644 121.225 120.500 0.135 0.000 2.758 181 R HA -0.031 4.308 4.340 -0.002 0.000 0.263 181 R C -0.499 175.955 176.300 0.258 0.000 1.010 181 R CA 0.777 56.962 56.100 0.141 0.000 1.114 181 R CB 0.527 30.865 30.300 0.063 0.000 0.985 181 R HN -0.085 nan 8.270 nan 0.000 0.439 182 T N 2.479 117.177 114.554 0.240 0.000 3.237 182 T HA 0.198 4.546 4.350 -0.002 0.000 0.319 182 T C -1.795 173.081 174.700 0.294 0.000 1.037 182 T CA -0.807 61.490 62.100 0.328 0.000 1.048 182 T CB 0.930 69.941 68.868 0.238 0.000 1.081 182 T HN 0.676 nan 8.240 nan 0.000 0.455 183 D N 3.308 123.934 120.400 0.376 0.000 2.303 183 D HA 0.363 5.001 4.640 -0.002 0.000 0.236 183 D C 0.237 176.695 176.300 0.264 0.000 1.068 183 D CA -0.259 53.904 54.000 0.271 0.000 0.830 183 D CB 1.849 42.789 40.800 0.233 0.000 1.109 183 D HN 0.629 nan 8.370 nan 0.000 0.496 184 S N 2.241 118.046 115.700 0.175 0.000 2.584 184 S HA 0.451 4.919 4.470 -0.002 0.000 0.273 184 S C -2.432 172.188 174.600 0.033 0.000 1.311 184 S CA -1.238 57.011 58.200 0.081 0.000 1.034 184 S CB 1.388 64.654 63.200 0.110 0.000 0.939 184 S HN 0.201 nan 8.310 nan 0.000 0.513 185 P HA 0.182 nan 4.420 nan 0.000 0.271 185 P C -0.931 176.406 177.300 0.061 0.000 1.216 185 P CA -0.356 62.754 63.100 0.016 0.000 0.776 185 P CB 0.380 31.913 31.700 -0.278 0.000 0.881 186 K N 1.613 122.092 120.400 0.133 0.000 2.156 186 K HA 0.740 5.058 4.320 -0.002 0.000 0.271 186 K C -0.070 176.638 176.600 0.181 0.000 0.995 186 K CA -0.767 55.593 56.287 0.122 0.000 0.890 186 K CB 1.609 34.175 32.500 0.110 0.000 1.073 186 K HN 0.514 nan 8.250 nan 0.000 0.454 187 A N 2.684 125.605 122.820 0.169 0.000 2.469 187 A HA 0.785 5.104 4.320 -0.002 0.000 0.299 187 A C -1.003 176.766 177.584 0.307 0.000 1.098 187 A CA -0.650 51.519 52.037 0.220 0.000 0.737 187 A CB 1.348 20.396 19.000 0.080 0.000 1.312 187 A HN 1.044 nan 8.150 nan 0.000 0.414 188 H N -1.529 117.651 119.070 0.183 0.000 2.987 188 H HA 0.608 5.162 4.556 -0.002 0.000 0.316 188 H C -2.291 173.234 175.328 0.330 0.000 1.380 188 H CA -0.798 55.363 56.048 0.189 0.000 1.160 188 H CB 0.469 30.313 29.762 0.137 0.000 1.865 188 H HN 0.581 nan 8.280 nan 0.000 0.521 189 V N 1.983 122.063 119.914 0.277 0.000 2.513 189 V HA 0.486 4.605 4.120 -0.002 0.000 0.299 189 V C 0.558 176.931 176.094 0.464 0.000 1.035 189 V CA -0.091 62.428 62.300 0.365 0.000 0.889 189 V CB 1.466 33.588 31.823 0.499 0.000 0.988 189 V HN 1.055 nan 8.190 nan 0.000 0.440 190 T N 0.317 115.097 114.554 0.377 0.000 2.949 190 T HA 0.589 4.937 4.350 -0.002 0.000 0.287 190 T C -0.753 173.788 174.700 -0.265 0.000 1.034 190 T CA -0.648 61.584 62.100 0.219 0.000 1.018 190 T CB 1.998 71.037 68.868 0.285 0.000 1.135 190 T HN 0.730 nan 8.240 nan 0.000 0.532 191 H N 0.432 118.982 119.070 -0.866 0.000 2.667 191 H HA 0.388 4.942 4.556 -0.002 0.000 0.353 191 H C -1.370 173.293 175.328 -1.108 0.000 1.072 191 H CA -0.550 54.825 56.048 -1.121 0.000 1.214 191 H CB 1.382 30.138 29.762 -1.677 0.000 1.600 191 H HN 0.782 nan 8.280 nan 0.000 0.527 192 H N 2.563 121.392 119.070 -0.401 0.000 2.877 192 H HA 0.142 4.697 4.556 -0.002 0.000 0.347 192 H C -0.361 174.814 175.328 -0.254 0.000 1.042 192 H CA -0.633 55.294 56.048 -0.200 0.000 1.276 192 H CB 1.832 31.482 29.762 -0.187 0.000 1.681 192 H HN 0.584 nan 8.280 nan 0.000 0.521 193 S N 3.954 119.651 115.700 -0.005 0.000 2.489 193 S HA 0.442 4.911 4.470 -0.002 0.000 0.277 193 S C 0.309 174.879 174.600 -0.051 0.000 1.230 193 S CA -0.776 57.403 58.200 -0.036 0.000 1.053 193 S CB 1.786 65.007 63.200 0.034 0.000 0.955 193 S HN 0.520 nan 8.310 nan 0.000 0.488 194 R N 1.643 122.091 120.500 -0.087 0.000 2.875 194 R HA 0.486 4.825 4.340 -0.002 0.000 0.251 194 R C -2.814 173.448 176.300 -0.064 0.000 1.123 194 R CA -2.410 53.638 56.100 -0.086 0.000 1.064 194 R CB 0.602 30.826 30.300 -0.127 0.000 1.205 194 R HN 0.382 nan 8.270 nan 0.000 0.503 195 P HA -0.144 nan 4.420 nan 0.000 0.252 195 P C -0.876 176.397 177.300 -0.046 0.000 1.136 195 P CA 0.789 63.861 63.100 -0.046 0.000 0.778 195 P CB 0.065 31.736 31.700 -0.047 0.000 0.722 196 E N 3.442 123.622 120.200 -0.034 0.000 2.820 196 E HA -0.136 4.213 4.350 -0.002 0.000 0.251 196 E C 0.925 177.505 176.600 -0.033 0.000 0.944 196 E CA 1.155 57.537 56.400 -0.030 0.000 0.955 196 E CB -0.119 29.569 29.700 -0.019 0.000 0.904 196 E HN 0.586 nan 8.360 nan 0.000 0.513 197 D N 1.131 121.509 120.400 -0.036 0.000 2.316 197 D HA -0.127 4.512 4.640 -0.002 0.000 0.205 197 D C -0.637 175.627 176.300 -0.060 0.000 0.803 197 D CA 0.617 54.593 54.000 -0.040 0.000 0.961 197 D CB -0.476 40.301 40.800 -0.038 0.000 1.426 197 D HN 0.270 nan 8.370 nan 0.000 0.654 198 K N 0.221 120.573 120.400 -0.080 0.000 2.295 198 K HA 0.764 5.083 4.320 -0.002 0.000 0.239 198 K C -0.360 176.141 176.600 -0.164 0.000 0.991 198 K CA -0.641 55.572 56.287 -0.124 0.000 0.845 198 K CB 2.674 35.098 32.500 -0.126 0.000 1.197 198 K HN 0.198 nan 8.250 nan 0.000 0.441 199 V N -2.301 117.460 119.914 -0.256 0.000 3.049 199 V HA 0.568 4.686 4.120 -0.002 0.000 0.309 199 V C -0.737 175.080 176.094 -0.461 0.000 1.148 199 V CA -0.575 61.492 62.300 -0.389 0.000 0.990 199 V CB 2.018 33.495 31.823 -0.575 0.000 1.039 199 V HN 0.684 nan 8.190 nan 0.000 0.430 200 T N 5.162 119.435 114.554 -0.469 0.000 2.795 200 T HA 0.689 5.038 4.350 -0.002 0.000 0.282 200 T C -0.370 174.009 174.700 -0.536 0.000 0.980 200 T CA -0.230 61.620 62.100 -0.417 0.000 1.012 200 T CB 0.871 69.593 68.868 -0.243 0.000 0.936 200 T HN 0.660 nan 8.240 nan 0.000 0.457 201 L N 3.531 124.405 121.223 -0.582 0.000 2.322 201 L HA 0.635 4.973 4.340 -0.002 0.000 0.281 201 L C 0.254 176.966 176.870 -0.263 0.000 1.014 201 L CA -0.842 53.690 54.840 -0.513 0.000 0.815 201 L CB 1.601 43.221 42.059 -0.732 0.000 1.247 201 L HN 0.405 nan 8.230 nan 0.000 0.421 202 R N 2.555 123.065 120.500 0.017 0.000 2.439 202 R HA 0.438 4.777 4.340 -0.002 0.000 0.310 202 R C -1.368 175.047 176.300 0.191 0.000 0.955 202 R CA -0.428 55.692 56.100 0.033 0.000 0.853 202 R CB 1.665 31.809 30.300 -0.259 0.000 1.171 202 R HN 0.726 nan 8.270 nan 0.000 0.449 203 c N 6.573 125.348 118.600 0.292 0.000 2.285 203 c HA 0.550 5.119 4.570 -0.002 0.000 0.335 203 c C -0.943 173.146 174.090 -0.002 0.000 1.267 203 c CA -0.612 55.796 56.329 0.132 0.000 1.762 203 c CB -0.603 41.831 42.510 -0.127 0.000 2.365 203 c HN 0.882 nan 8.230 nan 0.000 0.527 204 W N 4.455 125.749 121.300 -0.009 0.000 2.469 204 W HA 0.617 5.276 4.660 -0.002 0.000 0.320 204 W C 0.020 176.597 176.519 0.097 0.000 1.086 204 W CA -0.380 57.010 57.345 0.075 0.000 1.211 204 W CB 1.385 30.799 29.460 -0.076 0.000 1.298 204 W HN 0.916 nan 8.180 nan 0.000 0.525 205 A N 4.498 127.557 122.820 0.398 0.000 2.330 205 A HA 0.893 5.212 4.320 -0.002 0.000 0.313 205 A C -1.329 176.589 177.584 0.557 0.000 1.124 205 A CA -0.612 51.602 52.037 0.295 0.000 0.774 205 A CB 0.685 19.657 19.000 -0.046 0.000 1.198 205 A HN 0.695 nan 8.150 nan 0.000 0.465 206 L N 1.185 122.713 121.223 0.510 0.000 2.333 206 L HA 0.725 5.063 4.340 -0.002 0.000 0.263 206 L C 1.203 178.314 176.870 0.401 0.000 1.014 206 L CA -0.342 54.772 54.840 0.457 0.000 0.820 206 L CB 2.016 44.262 42.059 0.312 0.000 1.352 206 L HN 1.240 nan 8.230 nan 0.000 0.421 207 G N 1.447 110.376 108.800 0.215 0.000 2.225 207 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.267 207 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.267 207 G C -0.279 174.728 174.900 0.178 0.000 1.024 207 G CA 0.764 45.939 45.100 0.126 0.000 0.784 207 G HN 0.568 nan 8.290 nan 0.000 0.507 208 F N -1.648 118.380 119.950 0.130 0.000 2.440 208 F HA 0.880 5.405 4.527 -0.002 0.000 0.328 208 F C -0.229 175.778 175.800 0.345 0.000 1.070 208 F CA -2.393 55.660 58.000 0.089 0.000 1.011 208 F CB 1.368 40.243 39.000 -0.208 0.000 1.226 208 F HN 0.212 nan 8.300 nan 0.000 0.491 209 Y N 1.746 122.269 120.300 0.372 0.000 2.474 209 Y HA 0.484 5.033 4.550 -0.002 0.000 0.326 209 Y C -3.092 173.082 175.900 0.456 0.000 1.160 209 Y CA -2.182 56.158 58.100 0.400 0.000 1.056 209 Y CB 2.243 40.875 38.460 0.286 0.000 1.330 209 Y HN 0.452 nan 8.280 nan 0.000 0.447 210 P HA 0.320 nan 4.420 nan 0.000 0.297 210 P C -0.093 177.086 177.300 -0.203 0.000 1.303 210 P CA 0.453 63.096 63.100 -0.761 0.000 0.753 210 P CB 0.751 32.065 31.700 -0.643 0.000 1.281 211 A N -0.943 121.501 122.820 -0.627 0.000 2.019 211 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 211 A C 0.143 177.701 177.584 -0.043 0.000 1.164 211 A CA 1.111 52.772 52.037 -0.627 0.000 0.644 211 A CB -1.656 16.692 19.000 -1.087 0.000 0.805 211 A HN 0.536 nan 8.150 nan 0.000 0.449 212 D N -0.320 120.028 120.400 -0.086 0.000 2.502 212 D HA 0.345 4.983 4.640 -0.002 0.000 0.249 212 D C -0.331 176.022 176.300 0.089 0.000 1.188 212 D CA 0.879 54.853 54.000 -0.043 0.000 0.890 212 D CB 0.466 41.189 40.800 -0.127 0.000 1.140 212 D HN 0.402 nan 8.370 nan 0.000 0.505 213 I N 0.567 121.176 120.570 0.064 0.000 2.947 213 I HA 0.262 4.431 4.170 -0.002 0.000 0.301 213 I C -1.359 174.762 176.117 0.008 0.000 1.453 213 I CA -0.332 60.994 61.300 0.043 0.000 0.984 213 I CB 2.226 40.134 38.000 -0.153 0.000 1.333 213 I HN 0.170 nan 8.210 nan 0.000 0.475 214 T N 6.150 120.726 114.554 0.037 0.000 2.921 214 T HA 0.629 4.977 4.350 -0.002 0.000 0.297 214 T C -1.087 173.690 174.700 0.129 0.000 1.013 214 T CA -0.448 61.685 62.100 0.055 0.000 0.990 214 T CB 1.428 70.296 68.868 0.000 0.000 1.023 214 T HN 0.298 nan 8.240 nan 0.000 0.447 215 L N 3.173 124.441 121.223 0.075 0.000 2.365 215 L HA 0.842 5.180 4.340 -0.002 0.000 0.273 215 L C 0.300 177.224 176.870 0.091 0.000 1.000 215 L CA -0.906 53.970 54.840 0.060 0.000 0.819 215 L CB 2.173 44.230 42.059 -0.004 0.000 1.284 215 L HN 0.785 nan 8.230 nan 0.000 0.418 216 T N -2.595 112.019 114.554 0.099 0.000 2.896 216 T HA 0.592 4.941 4.350 -0.002 0.000 0.297 216 T C -1.469 173.276 174.700 0.074 0.000 1.108 216 T CA -0.715 61.477 62.100 0.152 0.000 1.004 216 T CB 1.519 70.522 68.868 0.225 0.000 1.159 216 T HN 0.425 nan 8.240 nan 0.000 0.499 217 W N 0.774 122.196 121.300 0.204 0.000 2.606 217 W HA 0.614 5.273 4.660 -0.002 0.000 0.332 217 W C 0.017 176.692 176.519 0.260 0.000 1.052 217 W CA -0.563 56.916 57.345 0.224 0.000 1.223 217 W CB 2.041 31.607 29.460 0.177 0.000 1.383 217 W HN 0.661 nan 8.180 nan 0.000 0.524 218 Q N 2.610 122.754 119.800 0.572 0.000 2.353 218 Q HA 0.466 4.805 4.340 -0.002 0.000 0.268 218 Q C -1.396 174.796 176.000 0.320 0.000 1.045 218 Q CA -1.330 54.711 55.803 0.396 0.000 0.811 218 Q CB 2.630 31.592 28.738 0.374 0.000 1.305 218 Q HN 0.328 nan 8.270 nan 0.000 0.447 219 L N 4.419 125.736 121.223 0.157 0.000 2.283 219 L HA 0.348 4.687 4.340 -0.002 0.000 0.281 219 L C -1.104 175.756 176.870 -0.018 0.000 1.033 219 L CA -0.113 54.681 54.840 -0.077 0.000 0.848 219 L CB 0.408 42.373 42.059 -0.156 0.000 1.226 219 L HN 0.571 nan 8.230 nan 0.000 0.429 220 N N 4.591 123.290 118.700 -0.002 0.000 2.560 220 N HA -0.228 4.511 4.740 -0.002 0.000 0.296 220 N C 1.116 176.647 175.510 0.036 0.000 1.257 220 N CA 1.176 54.240 53.050 0.024 0.000 0.717 220 N CB -1.013 37.484 38.487 0.017 0.000 0.951 220 N HN 1.172 nan 8.380 nan 0.000 0.542 221 G N 0.172 109.003 108.800 0.051 0.000 2.562 221 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.241 221 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.241 221 G C -0.025 174.895 174.900 0.033 0.000 1.120 221 G CA 0.970 46.090 45.100 0.034 0.000 0.673 221 G HN 0.775 nan 8.290 nan 0.000 0.519 222 E N 1.530 121.758 120.200 0.046 0.000 2.266 222 E HA 0.448 4.797 4.350 -0.002 0.000 0.277 222 E C -0.290 176.360 176.600 0.085 0.000 1.018 222 E CA -0.385 56.045 56.400 0.050 0.000 0.840 222 E CB 0.542 30.268 29.700 0.043 0.000 1.082 222 E HN 0.532 nan 8.360 nan 0.000 0.395 223 E N 3.524 123.770 120.200 0.077 0.000 2.249 223 E HA 0.144 4.493 4.350 -0.002 0.000 0.280 223 E C 0.547 177.221 176.600 0.124 0.000 1.016 223 E CA -0.230 56.239 56.400 0.115 0.000 0.830 223 E CB 1.348 31.095 29.700 0.078 0.000 1.081 223 E HN 0.534 nan 8.360 nan 0.000 0.395 224 L N 3.371 124.701 121.223 0.178 0.000 2.477 224 L HA -0.018 4.321 4.340 -0.002 0.000 0.220 224 L C 1.526 178.470 176.870 0.123 0.000 1.106 224 L CA 0.144 55.078 54.840 0.158 0.000 0.851 224 L CB -0.411 41.772 42.059 0.208 0.000 0.994 224 L HN 0.682 nan 8.230 nan 0.000 0.462 225 I N -1.018 119.628 120.570 0.127 0.000 3.402 225 I HA -0.550 3.618 4.170 -0.002 0.000 0.191 225 I C 2.177 178.333 176.117 0.065 0.000 0.748 225 I CA 2.196 63.549 61.300 0.089 0.000 1.121 225 I CB -1.195 36.839 38.000 0.056 0.000 0.903 225 I HN 0.332 nan 8.210 nan 0.000 0.319 226 Q N 0.024 119.855 119.800 0.052 0.000 2.547 226 Q HA -0.181 4.158 4.340 -0.002 0.000 0.217 226 Q C 0.721 176.743 176.000 0.037 0.000 0.978 226 Q CA 1.215 57.040 55.803 0.036 0.000 0.962 226 Q CB -0.132 28.623 28.738 0.028 0.000 0.990 226 Q HN 0.701 nan 8.270 nan 0.000 0.538 227 D N -1.152 119.279 120.400 0.051 0.000 2.480 227 D HA 0.111 4.750 4.640 -0.002 0.000 0.276 227 D C -0.085 176.238 176.300 0.038 0.000 1.294 227 D CA 0.004 54.027 54.000 0.039 0.000 0.829 227 D CB 0.523 41.345 40.800 0.038 0.000 1.242 227 D HN 0.215 nan 8.370 nan 0.000 0.513 228 M N 0.840 120.485 119.600 0.075 0.000 2.247 228 M HA 0.320 4.798 4.480 -0.002 0.000 0.326 228 M C 0.321 176.670 176.300 0.082 0.000 1.134 228 M CA 0.042 55.400 55.300 0.095 0.000 1.136 228 M CB 1.286 34.005 32.600 0.197 0.000 1.454 228 M HN -0.276 nan 8.290 nan 0.000 0.467 229 E N 2.309 122.576 120.200 0.112 0.000 2.242 229 E HA 0.712 5.061 4.350 -0.002 0.000 0.275 229 E C -1.150 175.549 176.600 0.166 0.000 1.002 229 E CA -0.683 55.799 56.400 0.137 0.000 0.841 229 E CB 1.844 31.660 29.700 0.194 0.000 1.109 229 E HN 0.592 nan 8.360 nan 0.000 0.394 230 L N -0.758 120.442 121.223 -0.038 0.000 2.505 230 L HA 0.664 5.002 4.340 -0.002 0.000 0.259 230 L C -0.694 175.872 176.870 -0.507 0.000 0.952 230 L CA -1.214 53.472 54.840 -0.258 0.000 0.840 230 L CB 1.315 43.314 42.059 -0.101 0.000 1.358 230 L HN 0.320 nan 8.230 nan 0.000 0.409 231 V N -1.511 117.881 119.914 -0.870 0.000 2.834 231 V HA 0.514 4.632 4.120 -0.002 0.000 0.313 231 V C 0.231 176.100 176.094 -0.374 0.000 1.060 231 V CA -0.623 61.265 62.300 -0.688 0.000 0.989 231 V CB 1.632 32.878 31.823 -0.962 0.000 1.041 231 V HN 1.021 nan 8.190 nan 0.000 0.459 232 E N 1.581 121.646 120.200 -0.224 0.000 2.414 232 E HA 0.063 4.412 4.350 -0.002 0.000 0.263 232 E C -0.114 176.439 176.600 -0.078 0.000 1.000 232 E CA -0.237 56.092 56.400 -0.118 0.000 0.914 232 E CB 0.615 30.273 29.700 -0.070 0.000 0.948 232 E HN 0.869 nan 8.360 nan 0.000 0.444 233 T N 5.390 119.935 114.554 -0.015 0.000 2.905 233 T HA 0.005 4.353 4.350 -0.002 0.000 0.299 233 T C 0.124 174.900 174.700 0.127 0.000 1.024 233 T CA 0.440 62.592 62.100 0.087 0.000 1.151 233 T CB 0.035 68.961 68.868 0.097 0.000 0.987 233 T HN 0.463 nan 8.240 nan 0.000 0.535 234 R N 3.066 123.687 120.500 0.202 0.000 2.725 234 R HA 0.569 4.908 4.340 -0.002 0.000 0.277 234 R C -3.310 173.117 176.300 0.213 0.000 0.987 234 R CA -2.474 53.740 56.100 0.190 0.000 0.901 234 R CB 1.448 31.811 30.300 0.105 0.000 1.207 234 R HN 0.263 nan 8.270 nan 0.000 0.463 235 P HA 0.071 nan 4.420 nan 0.000 0.275 235 P C -0.049 177.133 177.300 -0.198 0.000 1.227 235 P CA -0.150 62.782 63.100 -0.281 0.000 0.781 235 P CB 1.503 33.063 31.700 -0.232 0.000 0.906 236 A N 2.602 125.250 122.820 -0.287 0.000 2.072 236 A HA 0.315 4.633 4.320 -0.002 0.000 0.216 236 A C 1.673 179.182 177.584 -0.125 0.000 1.156 236 A CA 1.322 53.273 52.037 -0.144 0.000 0.701 236 A CB -1.173 17.746 19.000 -0.135 0.000 0.816 236 A HN 0.697 nan 8.150 nan 0.000 0.458 237 G N 0.155 108.848 108.800 -0.177 0.000 2.213 237 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.226 237 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.226 237 G C 0.426 175.253 174.900 -0.122 0.000 0.992 237 G CA 0.853 45.879 45.100 -0.124 0.000 0.632 237 G HN 0.815 nan 8.290 nan 0.000 0.511 238 D N -0.176 120.140 120.400 -0.140 0.000 2.363 238 D HA 0.449 5.088 4.640 -0.002 0.000 0.214 238 D C 1.733 177.952 176.300 -0.136 0.000 1.093 238 D CA 0.790 54.722 54.000 -0.114 0.000 0.837 238 D CB -0.170 40.577 40.800 -0.087 0.000 0.948 238 D HN 1.594 nan 8.370 nan 0.000 0.507 239 G N -0.279 108.402 108.800 -0.199 0.000 2.218 239 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.216 239 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.216 239 G C 0.531 175.298 174.900 -0.221 0.000 0.994 239 G CA 0.280 45.269 45.100 -0.184 0.000 0.637 239 G HN 0.787 nan 8.290 nan 0.000 0.505 240 T N -1.369 113.009 114.554 -0.292 0.000 2.922 240 T HA 0.826 5.175 4.350 -0.002 0.000 0.281 240 T C -0.186 174.099 174.700 -0.692 0.000 1.005 240 T CA -0.765 61.177 62.100 -0.263 0.000 0.982 240 T CB 2.169 70.980 68.868 -0.094 0.000 1.158 240 T HN 0.408 nan 8.240 nan 0.000 0.566 241 F N -0.465 119.202 119.950 -0.471 0.000 2.631 241 F HA 0.646 5.172 4.527 -0.002 0.000 0.328 241 F C 0.321 175.688 175.800 -0.721 0.000 1.067 241 F CA -0.989 56.627 58.000 -0.639 0.000 0.969 241 F CB 2.375 40.916 39.000 -0.764 0.000 1.332 241 F HN 0.557 nan 8.300 nan 0.000 0.490 242 Q N 0.969 120.776 119.800 0.011 0.000 2.421 242 Q HA 0.621 4.959 4.340 -0.002 0.000 0.280 242 Q C -1.426 174.858 176.000 0.474 0.000 1.085 242 Q CA -1.250 54.774 55.803 0.368 0.000 0.807 242 Q CB 3.835 32.763 28.738 0.317 0.000 1.405 242 Q HN 0.540 nan 8.270 nan 0.000 0.419 243 K N 1.297 121.997 120.400 0.500 0.000 2.575 243 K HA 0.509 4.828 4.320 -0.002 0.000 0.279 243 K C -1.964 174.734 176.600 0.165 0.000 0.969 243 K CA -0.616 55.797 56.287 0.211 0.000 0.868 243 K CB 1.922 34.542 32.500 0.199 0.000 1.457 243 K HN 0.737 nan 8.250 nan 0.000 0.426 244 W N 0.651 121.889 121.300 -0.103 0.000 3.083 244 W HA 0.816 5.474 4.660 -0.003 0.000 0.333 244 W C -1.879 174.536 176.519 -0.173 0.000 1.217 244 W CA -1.100 56.062 57.345 -0.304 0.000 1.170 244 W CB 1.342 30.245 29.460 -0.929 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.557 245 A N 2.083 125.126 122.820 0.372 0.000 2.393 245 A HA 0.745 5.064 4.320 -0.002 0.000 0.306 245 A C -0.764 177.182 177.584 0.604 0.000 1.050 245 A CA -0.480 51.816 52.037 0.433 0.000 0.724 245 A CB 1.686 20.851 19.000 0.274 0.000 1.248 245 A HN 0.908 nan 8.150 nan 0.000 0.424 246 S N 0.566 116.559 115.700 0.488 0.000 2.570 246 S HA 0.834 5.303 4.470 -0.002 0.000 0.286 246 S C -1.097 173.437 174.600 -0.109 0.000 1.099 246 S CA -0.683 57.605 58.200 0.146 0.000 0.913 246 S CB 1.614 64.770 63.200 -0.073 0.000 1.085 246 S HN 1.809 nan 8.310 nan 0.000 0.480 247 V N 1.749 121.356 119.914 -0.513 0.000 2.876 247 V HA 0.685 4.803 4.120 -0.002 0.000 0.312 247 V C -1.176 174.604 176.094 -0.524 0.000 1.085 247 V CA -0.702 61.278 62.300 -0.534 0.000 0.945 247 V CB 2.252 33.617 31.823 -0.763 0.000 1.017 247 V HN 0.973 nan 8.190 nan 0.000 0.428 248 V N 6.239 125.926 119.914 -0.377 0.000 2.407 248 V HA 0.662 4.780 4.120 -0.002 0.000 0.278 248 V C -0.033 175.822 176.094 -0.397 0.000 1.037 248 V CA -0.038 62.052 62.300 -0.351 0.000 0.900 248 V CB 1.335 33.026 31.823 -0.218 0.000 0.983 248 V HN 0.895 nan 8.190 nan 0.000 0.459 249 V N 3.456 123.094 119.914 -0.461 0.000 3.130 249 V HA 0.791 4.909 4.120 -0.002 0.000 0.310 249 V C -2.960 172.968 176.094 -0.277 0.000 1.158 249 V CA -2.886 59.131 62.300 -0.470 0.000 1.029 249 V CB 2.338 33.592 31.823 -0.950 0.000 1.057 249 V HN 0.636 nan 8.190 nan 0.000 0.436 250 P HA 0.296 nan 4.420 nan 0.000 0.271 250 P C -0.440 176.805 177.300 -0.091 0.000 1.216 250 P CA -0.236 62.801 63.100 -0.105 0.000 0.776 250 P CB 0.433 32.092 31.700 -0.069 0.000 0.881 251 L N 2.665 123.848 121.223 -0.068 0.000 2.525 251 L HA 0.301 4.640 4.340 -0.002 0.000 0.278 251 L C 1.394 178.275 176.870 0.017 0.000 1.218 251 L CA 1.756 56.583 54.840 -0.022 0.000 0.878 251 L CB -0.941 41.112 42.059 -0.010 0.000 1.127 251 L HN 0.771 nan 8.230 nan 0.000 0.492 252 G N 2.861 111.704 108.800 0.071 0.000 2.184 252 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.264 252 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.264 252 G C 0.803 175.784 174.900 0.135 0.000 0.975 252 G CA 0.512 45.675 45.100 0.105 0.000 0.642 252 G HN 0.600 nan 8.290 nan 0.000 0.536 253 K N -0.012 120.453 120.400 0.108 0.000 2.438 253 K HA 0.283 4.601 4.320 -0.002 0.000 0.205 253 K C 1.491 178.330 176.600 0.399 0.000 1.033 253 K CA 0.303 56.681 56.287 0.152 0.000 1.089 253 K CB 0.605 33.058 32.500 -0.079 0.000 0.857 253 K HN 0.413 nan 8.250 nan 0.000 0.522 254 E N 0.897 121.286 120.200 0.315 0.000 2.209 254 E HA -0.154 4.194 4.350 -0.002 0.000 0.196 254 E C 1.394 178.312 176.600 0.530 0.000 0.993 254 E CA 1.071 57.672 56.400 0.334 0.000 0.819 254 E CB 0.145 30.050 29.700 0.342 0.000 0.745 254 E HN 0.137 nan 8.360 nan 0.000 0.477 255 Q N -0.924 119.188 119.800 0.520 0.000 2.403 255 Q HA 0.007 4.346 4.340 -0.002 0.000 0.203 255 Q C 0.717 176.880 176.000 0.271 0.000 0.932 255 Q CA 0.487 56.508 55.803 0.362 0.000 0.945 255 Q CB 0.257 29.119 28.738 0.208 0.000 1.045 255 Q HN 0.492 nan 8.270 nan 0.000 0.511 256 Y N -1.155 119.276 120.300 0.219 0.000 2.490 256 Y HA 0.022 4.571 4.550 -0.002 0.000 0.281 256 Y C 0.003 175.846 175.900 -0.095 0.000 1.174 256 Y CA -0.032 58.083 58.100 0.024 0.000 1.295 256 Y CB 0.214 38.608 38.460 -0.109 0.000 1.062 256 Y HN -0.028 nan 8.280 nan 0.000 0.522 257 Y N -0.882 119.613 120.300 0.325 0.000 2.429 257 Y HA 0.550 5.098 4.550 -0.002 0.000 0.342 257 Y C 0.238 176.405 175.900 0.446 0.000 1.004 257 Y CA -1.586 56.737 58.100 0.371 0.000 1.075 257 Y CB 1.611 40.245 38.460 0.289 0.000 1.214 257 Y HN -0.314 nan 8.280 nan 0.000 0.455 258 T N 1.509 116.380 114.554 0.530 0.000 2.876 258 T HA 0.365 4.714 4.350 -0.002 0.000 0.289 258 T C -1.132 173.441 174.700 -0.212 0.000 1.014 258 T CA -0.627 61.562 62.100 0.149 0.000 0.986 258 T CB 1.319 70.195 68.868 0.013 0.000 1.021 258 T HN 0.788 nan 8.240 nan 0.000 0.458 259 c N 4.645 122.784 118.600 -0.768 0.000 2.341 259 c HA 0.598 5.167 4.570 -0.002 0.000 0.338 259 c C -0.493 173.057 174.090 -0.900 0.000 1.257 259 c CA -0.435 55.198 56.329 -1.161 0.000 1.883 259 c CB -0.672 40.937 42.510 -1.501 0.000 2.334 259 c HN 0.913 nan 8.230 nan 0.000 0.524 260 H N 4.147 123.003 119.070 -0.356 0.000 2.529 260 H HA 0.515 5.070 4.556 -0.002 0.000 0.348 260 H C -0.958 174.189 175.328 -0.302 0.000 1.079 260 H CA -0.408 55.456 56.048 -0.307 0.000 1.198 260 H CB 1.818 31.445 29.762 -0.226 0.000 1.521 260 H HN 0.500 nan 8.280 nan 0.000 0.514 261 V N 4.712 124.445 119.914 -0.302 0.000 2.376 261 V HA 0.189 4.308 4.120 -0.002 0.000 0.287 261 V C -0.900 175.036 176.094 -0.265 0.000 1.015 261 V CA -0.772 61.405 62.300 -0.206 0.000 0.834 261 V CB 0.370 32.089 31.823 -0.174 0.000 1.001 261 V HN 0.607 nan 8.190 nan 0.000 0.428 262 Y N 3.665 123.949 120.300 -0.027 0.000 2.331 262 Y HA 0.724 5.272 4.550 -0.002 0.000 0.338 262 Y C 0.087 176.005 175.900 0.030 0.000 0.976 262 Y CA -0.409 57.689 58.100 -0.002 0.000 1.137 262 Y CB 1.479 39.928 38.460 -0.018 0.000 1.172 262 Y HN 0.791 nan 8.280 nan 0.000 0.478 263 H N 1.778 120.877 119.070 0.048 0.000 3.087 263 H HA 0.111 4.666 4.556 -0.002 0.000 0.348 263 H C 0.407 175.754 175.328 0.032 0.000 1.092 263 H CA -0.756 55.295 56.048 0.006 0.000 1.285 263 H CB 1.543 31.266 29.762 -0.065 0.000 1.875 263 H HN 0.718 nan 8.280 nan 0.000 0.512 264 Q N 2.720 122.294 119.800 -0.378 0.000 2.376 264 Q HA -0.083 4.256 4.340 -0.002 0.000 0.211 264 Q C 0.921 176.915 176.000 -0.010 0.000 0.986 264 Q CA 1.706 57.403 55.803 -0.177 0.000 0.886 264 Q CB -0.045 28.566 28.738 -0.212 0.000 0.927 264 Q HN 0.758 nan 8.270 nan 0.000 0.457 265 G N 1.015 109.936 108.800 0.202 0.000 2.920 265 G HA2 0.160 4.119 3.960 -0.002 0.000 0.208 265 G HA3 0.160 4.119 3.960 -0.002 0.000 0.208 265 G C 0.353 175.380 174.900 0.212 0.000 1.159 265 G CA -0.336 44.953 45.100 0.316 0.000 0.784 265 G HN 0.199 nan 8.290 nan 0.000 0.535 266 L N 0.808 122.135 121.223 0.172 0.000 2.264 266 L HA 0.262 4.600 4.340 -0.002 0.000 0.289 266 L C -1.078 175.830 176.870 0.063 0.000 1.044 266 L CA -1.834 53.066 54.840 0.101 0.000 0.807 266 L CB 1.992 44.097 42.059 0.077 0.000 1.192 266 L HN -0.061 nan 8.230 nan 0.000 0.425 267 P HA -0.191 nan 4.420 nan 0.000 0.214 267 P C -0.375 176.941 177.300 0.026 0.000 1.172 267 P CA 1.452 64.572 63.100 0.034 0.000 0.925 267 P CB 0.196 31.912 31.700 0.027 0.000 0.793 268 E N -1.942 118.267 120.200 0.016 0.000 2.343 268 E HA 0.461 4.810 4.350 -0.002 0.000 0.270 268 E C -2.939 173.644 176.600 -0.028 0.000 0.895 268 E CA -2.946 53.455 56.400 0.003 0.000 0.767 268 E CB 0.744 30.443 29.700 -0.002 0.000 1.248 268 E HN -0.120 nan 8.360 nan 0.000 0.440 269 P HA -0.015 nan 4.420 nan 0.000 0.265 269 P C -0.436 176.761 177.300 -0.172 0.000 1.187 269 P CA 0.248 63.221 63.100 -0.212 0.000 0.766 269 P CB 0.408 31.850 31.700 -0.430 0.000 0.820 270 L N 2.256 123.364 121.223 -0.190 0.000 2.371 270 L HA 0.321 4.660 4.340 -0.002 0.000 0.272 270 L C 0.705 177.466 176.870 -0.180 0.000 1.124 270 L CA 0.216 54.971 54.840 -0.142 0.000 0.816 270 L CB 0.752 42.737 42.059 -0.122 0.000 1.129 270 L HN 0.315 nan 8.230 nan 0.000 0.448 271 T N 4.090 118.556 114.554 -0.148 0.000 2.841 271 T HA 0.734 5.083 4.350 -0.002 0.000 0.285 271 T C -0.757 173.822 174.700 -0.201 0.000 0.991 271 T CA -0.393 61.574 62.100 -0.222 0.000 0.966 271 T CB 1.352 70.171 68.868 -0.082 0.000 0.962 271 T HN 0.165 nan 8.240 nan 0.000 0.438 272 L N 2.270 123.327 121.223 -0.278 0.000 2.469 272 L HA 0.702 5.041 4.340 -0.002 0.000 0.256 272 L C -0.205 176.616 176.870 -0.081 0.000 1.006 272 L CA -0.971 53.784 54.840 -0.142 0.000 0.832 272 L CB 1.788 43.785 42.059 -0.103 0.000 1.421 272 L HN 0.383 nan 8.230 nan 0.000 0.410 273 R N 0.082 120.611 120.500 0.049 0.000 2.795 273 R HA 0.348 4.686 4.340 -0.002 0.000 0.275 273 R C -1.398 175.065 176.300 0.271 0.000 0.981 273 R CA -0.717 55.495 56.100 0.188 0.000 0.917 273 R CB 2.632 33.010 30.300 0.131 0.000 1.202 273 R HN 0.861 nan 8.270 nan 0.000 0.469 274 W N 3.469 124.902 121.300 0.221 0.000 2.223 274 W HA 0.058 4.716 4.660 -0.002 0.000 0.334 274 W C -1.071 175.525 176.519 0.128 0.000 1.334 274 W CA 0.447 57.908 57.345 0.194 0.000 1.246 274 W CB 0.673 30.264 29.460 0.218 0.000 1.184 274 W HN 0.527 nan 8.180 nan 0.000 0.563 275 E N 6.427 126.109 120.200 -0.862 0.000 2.176 275 E HA 0.247 4.596 4.350 -0.002 0.000 0.267 275 E C -2.239 173.417 176.600 -1.574 0.000 0.893 275 E CA -2.262 53.559 56.400 -0.966 0.000 0.761 275 E CB 1.814 31.260 29.700 -0.424 0.000 1.133 275 E HN 0.118 nan 8.360 nan 0.000 0.409 276 P HA 0.028 nan 4.420 nan 0.000 0.260 276 P C -2.420 174.639 177.300 -0.402 0.000 1.207 276 P CA -0.737 61.997 63.100 -0.609 0.000 0.780 276 P CB -0.262 31.280 31.700 -0.264 0.000 0.789 277 P HA 0.016 nan 4.420 nan 0.000 0.267 277 P C -1.741 175.495 177.300 -0.107 0.000 1.195 277 P CA -0.464 62.546 63.100 -0.150 0.000 0.773 277 P CB -0.978 30.698 31.700 -0.040 0.000 0.837 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 278 P CB 0.000 31.672 31.700 -0.046 0.000 0.726