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 2wu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.124 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 R N 2.263 122.773 120.500 0.018 0.000 2.532 2 R HA 0.807 5.148 4.340 0.002 0.000 0.295 2 R C -1.352 174.746 176.300 -0.337 0.000 0.968 2 R CA -0.786 55.282 56.100 -0.054 0.000 0.916 2 R CB 2.228 32.518 30.300 -0.016 0.000 1.124 2 R HN 0.705 nan 8.270 nan 0.000 0.463 3 L N 3.803 124.630 121.223 -0.660 0.000 2.356 3 L HA 0.482 4.823 4.340 0.002 0.000 0.277 3 L C -1.181 175.368 176.870 -0.535 0.000 0.996 3 L CA -0.812 53.559 54.840 -0.783 0.000 0.822 3 L CB 1.386 42.604 42.059 -1.403 0.000 1.256 3 L HN 0.519 nan 8.230 nan 0.000 0.413 4 I N 6.632 126.896 120.570 -0.509 0.000 2.337 4 I HA 0.343 4.514 4.170 0.002 0.000 0.285 4 I C -2.279 173.597 176.117 -0.401 0.000 1.041 4 I CA -2.605 58.367 61.300 -0.546 0.000 1.199 4 I CB 0.724 38.103 38.000 -1.034 0.000 1.370 4 I HN 0.375 nan 8.210 nan 0.000 0.470 5 P HA 0.446 nan 4.420 nan 0.000 0.283 5 P C -0.385 176.831 177.300 -0.141 0.000 1.412 5 P CA -0.162 62.840 63.100 -0.164 0.000 0.912 5 P CB 0.906 32.560 31.700 -0.076 0.000 1.132 6 L N 1.790 122.925 121.223 -0.146 0.000 2.491 6 L HA 0.512 4.853 4.340 0.002 0.000 0.264 6 L C 1.678 178.514 176.870 -0.056 0.000 1.053 6 L CA -0.528 54.255 54.840 -0.094 0.000 0.858 6 L CB 0.352 42.353 42.059 -0.096 0.000 1.519 6 L HN 0.102 nan 8.230 nan 0.000 0.508 7 T N -1.910 112.626 114.554 -0.030 0.000 3.044 7 T HA 0.054 4.406 4.350 0.002 0.000 0.237 7 T C 0.453 175.144 174.700 -0.014 0.000 1.001 7 T CA 0.732 62.821 62.100 -0.018 0.000 1.160 7 T CB 0.213 69.076 68.868 -0.007 0.000 0.889 7 T HN 0.780 nan 8.240 nan 0.000 0.442 8 T N -1.022 113.528 114.554 -0.006 0.000 2.930 8 T HA 0.764 5.116 4.350 0.002 0.000 0.290 8 T C 1.403 176.104 174.700 0.002 0.000 1.052 8 T CA -0.255 61.845 62.100 -0.000 0.000 1.017 8 T CB 1.771 70.644 68.868 0.008 0.000 1.137 8 T HN 0.022 nan 8.240 nan 0.000 0.511 9 A N 0.340 123.163 122.820 0.005 0.000 2.024 9 A HA -0.042 4.280 4.320 0.002 0.000 0.220 9 A C 2.153 179.748 177.584 0.018 0.000 1.164 9 A CA 1.975 54.017 52.037 0.008 0.000 0.643 9 A CB -1.104 17.904 19.000 0.013 0.000 0.806 9 A HN 0.940 nan 8.150 nan 0.000 0.451 10 E N -0.074 120.139 120.200 0.022 0.000 2.047 10 E HA -0.174 4.177 4.350 0.002 0.000 0.191 10 E C 2.231 178.856 176.600 0.042 0.000 0.987 10 E CA 1.627 58.044 56.400 0.029 0.000 0.799 10 E CB -0.257 29.459 29.700 0.026 0.000 0.752 10 E HN 0.735 nan 8.360 nan 0.000 0.449 11 Q N -0.520 119.306 119.800 0.042 0.000 2.050 11 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 11 Q C 2.266 178.325 176.000 0.098 0.000 0.980 11 Q CA 1.630 57.474 55.803 0.068 0.000 0.840 11 Q CB -0.116 28.651 28.738 0.048 0.000 0.898 11 Q HN 0.179 nan 8.270 nan 0.000 0.424 12 V N 0.559 120.506 119.914 0.054 0.000 2.287 12 V HA -0.260 3.861 4.120 0.002 0.000 0.248 12 V C 2.216 178.369 176.094 0.098 0.000 1.053 12 V CA 2.082 64.414 62.300 0.054 0.000 1.027 12 V CB -1.217 30.602 31.823 -0.007 0.000 0.646 12 V HN 0.579 nan 8.190 nan 0.000 0.447 13 G N -0.484 108.351 108.800 0.058 0.000 2.421 13 G HA2 -0.339 3.622 3.960 0.002 0.000 0.216 13 G HA3 -0.339 3.622 3.960 0.002 0.000 0.216 13 G C 1.622 176.563 174.900 0.068 0.000 1.171 13 G CA 1.174 46.298 45.100 0.040 0.000 0.775 13 G HN 0.515 nan 8.290 nan 0.000 0.543 14 K N -0.776 119.674 120.400 0.085 0.000 2.097 14 K HA -0.107 4.215 4.320 0.002 0.000 0.205 14 K C 2.083 178.746 176.600 0.105 0.000 1.050 14 K CA 1.073 57.408 56.287 0.079 0.000 0.938 14 K CB -0.374 32.167 32.500 0.068 0.000 0.718 14 K HN 0.434 nan 8.250 nan 0.000 0.442 15 W N 0.752 122.052 121.300 -0.002 0.000 2.355 15 W HA -0.184 4.476 4.660 0.001 0.000 0.309 15 W C 2.040 178.572 176.519 0.022 0.000 1.206 15 W CA 2.366 59.714 57.345 0.005 0.000 1.284 15 W CB -0.346 29.103 29.460 -0.017 0.000 1.145 15 W HN 0.199 nan 8.180 nan 0.000 0.502 16 A N 0.324 123.365 122.820 0.368 0.000 1.898 16 A HA -0.075 4.247 4.320 0.002 0.000 0.216 16 A C 2.023 179.657 177.584 0.084 0.000 1.181 16 A CA 2.395 54.587 52.037 0.258 0.000 0.620 16 A CB -1.546 17.553 19.000 0.165 0.000 0.819 16 A HN 0.366 nan 8.150 nan 0.000 0.442 17 A N -0.152 122.691 122.820 0.039 0.000 1.883 17 A HA -0.218 4.103 4.320 0.002 0.000 0.217 17 A C 2.274 179.841 177.584 -0.028 0.000 1.186 17 A CA 1.924 53.970 52.037 0.015 0.000 0.624 17 A CB -0.566 18.453 19.000 0.030 0.000 0.822 17 A HN 0.562 nan 8.150 nan 0.000 0.444 18 R N -1.458 118.991 120.500 -0.086 0.000 2.105 18 R HA -0.208 4.133 4.340 0.002 0.000 0.239 18 R C 2.241 178.406 176.300 -0.226 0.000 1.135 18 R CA 1.719 57.720 56.100 -0.165 0.000 0.967 18 R CB -0.520 29.644 30.300 -0.227 0.000 0.861 18 R HN 0.805 nan 8.270 nan 0.000 0.442 19 H N 0.274 119.111 119.070 -0.388 0.000 2.357 19 H HA -0.084 4.473 4.556 0.002 0.000 0.301 19 H C 2.048 177.276 175.328 -0.168 0.000 1.082 19 H CA 1.950 57.778 56.048 -0.367 0.000 1.342 19 H CB 0.058 29.563 29.762 -0.429 0.000 1.389 19 H HN 0.241 nan 8.280 nan 0.000 0.511 20 I N 0.093 120.614 120.570 -0.082 0.000 2.252 20 I HA -0.235 3.937 4.170 0.002 0.000 0.245 20 I C 2.667 178.655 176.117 -0.215 0.000 1.102 20 I CA 0.642 61.887 61.300 -0.093 0.000 1.385 20 I CB -0.143 37.874 38.000 0.027 0.000 1.064 20 I HN 0.069 nan 8.210 nan 0.000 0.414 21 V N 1.227 121.037 119.914 -0.172 0.000 2.295 21 V HA -0.307 3.814 4.120 0.002 0.000 0.246 21 V C 1.956 177.900 176.094 -0.249 0.000 1.049 21 V CA 2.393 64.569 62.300 -0.206 0.000 1.024 21 V CB -0.935 30.808 31.823 -0.134 0.000 0.648 21 V HN 0.487 nan 8.190 nan 0.000 0.447 22 N N -0.536 118.017 118.700 -0.245 0.000 2.166 22 N HA -0.149 4.592 4.740 0.002 0.000 0.186 22 N C 2.043 177.409 175.510 -0.241 0.000 1.019 22 N CA 0.749 53.664 53.050 -0.226 0.000 0.856 22 N CB -0.115 38.237 38.487 -0.224 0.000 0.993 22 N HN 0.278 nan 8.380 nan 0.000 0.426 23 R N 1.103 121.410 120.500 -0.322 0.000 2.073 23 R HA -0.030 4.312 4.340 0.002 0.000 0.234 23 R C 2.133 178.225 176.300 -0.346 0.000 1.134 23 R CA 0.880 56.828 56.100 -0.253 0.000 0.952 23 R CB -0.816 29.364 30.300 -0.200 0.000 0.850 23 R HN 0.358 nan 8.270 nan 0.000 0.433 24 I N 1.344 121.527 120.570 -0.645 0.000 2.179 24 I HA -0.290 3.882 4.170 0.002 0.000 0.242 24 I C 1.739 177.686 176.117 -0.282 0.000 1.088 24 I CA 1.232 62.064 61.300 -0.780 0.000 1.357 24 I CB -0.345 37.198 38.000 -0.762 0.000 1.051 24 I HN 0.123 nan 8.210 nan 0.000 0.409 25 N N 1.089 119.657 118.700 -0.220 0.000 2.188 25 N HA -0.099 4.642 4.740 0.002 0.000 0.184 25 N C 1.826 177.300 175.510 -0.061 0.000 1.018 25 N CA 1.502 54.479 53.050 -0.121 0.000 0.858 25 N CB -0.378 38.035 38.487 -0.123 0.000 0.989 25 N HN 0.338 nan 8.380 nan 0.000 0.426 26 A N -0.027 122.762 122.820 -0.052 0.000 2.015 26 A HA -0.062 4.259 4.320 0.002 0.000 0.219 26 A C 2.015 179.622 177.584 0.037 0.000 1.163 26 A CA 0.626 52.655 52.037 -0.013 0.000 0.646 26 A CB -0.741 18.253 19.000 -0.011 0.000 0.806 26 A HN 0.294 nan 8.150 nan 0.000 0.448 27 F N -0.125 119.781 119.950 -0.073 0.000 2.206 27 F HA 0.059 4.586 4.527 -0.001 0.000 0.298 27 F C 0.589 176.371 175.800 -0.030 0.000 1.090 27 F CA 1.311 59.298 58.000 -0.022 0.000 1.323 27 F CB 0.020 39.065 39.000 0.074 0.000 1.028 27 F HN 0.154 nan 8.300 nan 0.000 0.492 28 K N 0.979 121.433 120.400 0.090 0.000 3.619 28 K HA -0.145 4.176 4.320 0.002 0.000 0.275 28 K C -2.581 174.042 176.600 0.038 0.000 0.993 28 K CA 0.230 56.520 56.287 0.004 0.000 0.787 28 K CB -1.851 30.598 32.500 -0.085 0.000 1.431 28 K HN 0.240 nan 8.250 nan 0.000 0.451 29 P HA 0.085 nan 4.420 nan 0.000 0.278 29 P C 0.039 177.359 177.300 0.033 0.000 1.238 29 P CA -0.014 63.289 63.100 0.338 0.000 0.794 29 P CB 1.270 33.242 31.700 0.453 0.000 0.955 30 T N -2.580 111.925 114.554 -0.082 0.000 2.858 30 T HA 0.600 4.951 4.350 0.002 0.000 0.285 30 T C 1.256 175.715 174.700 -0.401 0.000 1.052 30 T CA -0.231 61.602 62.100 -0.444 0.000 1.009 30 T CB 0.923 69.655 68.868 -0.227 0.000 1.241 30 T HN 0.229 nan 8.240 nan 0.000 0.542 31 A N 0.329 122.885 122.820 -0.439 0.000 1.978 31 A HA -0.041 4.281 4.320 0.002 0.000 0.220 31 A C 1.569 179.206 177.584 0.088 0.000 1.170 31 A CA 2.137 54.203 52.037 0.049 0.000 0.636 31 A CB -1.294 17.782 19.000 0.125 0.000 0.810 31 A HN 0.933 nan 8.150 nan 0.000 0.448 32 D N -1.896 118.524 120.400 0.033 0.000 2.289 32 D HA 0.089 4.731 4.640 0.002 0.000 0.207 32 D C 1.229 177.595 176.300 0.110 0.000 0.966 32 D CA 0.570 54.609 54.000 0.065 0.000 0.868 32 D CB 0.149 40.967 40.800 0.030 0.000 0.943 32 D HN 0.322 nan 8.370 nan 0.000 0.514 33 R N 0.948 121.519 120.500 0.118 0.000 2.639 33 R HA 0.220 4.561 4.340 0.002 0.000 0.273 33 R C -2.845 173.660 176.300 0.342 0.000 1.732 33 R CA -1.703 54.524 56.100 0.212 0.000 1.586 33 R CB 1.208 31.578 30.300 0.118 0.000 1.263 33 R HN 0.004 nan 8.270 nan 0.000 0.615 34 P HA 0.045 nan 4.420 nan 0.000 0.276 34 P C -0.796 176.665 177.300 0.269 0.000 1.244 34 P CA -0.276 63.014 63.100 0.317 0.000 0.801 34 P CB 0.696 32.535 31.700 0.232 0.000 1.006 35 F N 1.880 121.800 119.950 -0.049 0.000 2.410 35 F HA 0.287 4.818 4.527 0.006 0.000 0.348 35 F C -0.418 175.355 175.800 -0.045 0.000 1.106 35 F CA -0.252 57.505 58.000 -0.405 0.000 1.163 35 F CB 0.744 39.455 39.000 -0.482 0.000 1.129 35 F HN -0.037 nan 8.300 nan 0.000 0.516 36 V N 8.173 127.958 119.914 -0.214 0.000 2.328 36 V HA 0.288 4.410 4.120 0.002 0.000 0.278 36 V C -0.261 175.661 176.094 -0.288 0.000 1.021 36 V CA -0.753 61.407 62.300 -0.233 0.000 0.838 36 V CB 1.149 32.770 31.823 -0.336 0.000 0.999 36 V HN 0.642 nan 8.190 nan 0.000 0.447 37 L N 4.439 125.637 121.223 -0.043 0.000 2.313 37 L HA 0.770 5.111 4.340 0.002 0.000 0.283 37 L C 0.561 177.331 176.870 -0.168 0.000 1.013 37 L CA -0.258 54.592 54.840 0.016 0.000 0.816 37 L CB 1.596 43.799 42.059 0.241 0.000 1.236 37 L HN 0.762 nan 8.230 nan 0.000 0.419 38 G N 5.606 114.114 108.800 -0.486 0.000 2.348 38 G HA2 0.612 4.574 3.960 0.002 0.000 0.312 38 G HA3 0.612 4.574 3.960 0.002 0.000 0.312 38 G C -1.021 173.647 174.900 -0.386 0.000 1.126 38 G CA -0.443 44.027 45.100 -1.051 0.000 0.865 38 G HN 0.494 nan 8.290 nan 0.000 0.474 39 L N 3.410 124.592 121.223 -0.068 0.000 2.370 39 L HA 0.580 4.921 4.340 0.002 0.000 0.266 39 L C -2.274 174.680 176.870 0.140 0.000 1.002 39 L CA -2.028 52.861 54.840 0.081 0.000 0.818 39 L CB 3.352 45.455 42.059 0.073 0.000 1.325 39 L HN 0.385 nan 8.230 nan 0.000 0.418 40 P HA 0.522 nan 4.420 nan 0.000 0.290 40 P C -1.296 175.880 177.300 -0.207 0.000 1.302 40 P CA -0.538 62.508 63.100 -0.090 0.000 0.893 40 P CB 2.056 33.691 31.700 -0.109 0.000 1.272 41 T N -4.032 110.181 114.554 -0.568 0.000 2.910 41 T HA 0.858 5.209 4.350 0.002 0.000 0.287 41 T C 0.183 174.344 174.700 -0.898 0.000 1.050 41 T CA -0.296 61.163 62.100 -1.068 0.000 1.011 41 T CB 1.021 68.809 68.868 -1.800 0.000 1.195 41 T HN 0.860 nan 8.240 nan 0.000 0.540 42 G N -0.786 107.361 108.800 -1.088 0.000 2.343 42 G HA2 0.337 4.299 3.960 0.002 0.000 0.562 42 G HA3 0.337 4.299 3.960 0.002 0.000 0.562 42 G C 0.609 175.526 174.900 0.028 0.000 1.269 42 G CA -0.009 44.837 45.100 -0.423 0.000 1.011 42 G HN 1.348 nan 8.290 nan 0.000 0.498 43 G N -1.058 107.892 108.800 0.249 0.000 2.418 43 G HA2 0.063 4.025 3.960 0.002 0.000 0.217 43 G HA3 0.063 4.025 3.960 0.002 0.000 0.217 43 G C 1.884 176.877 174.900 0.154 0.000 1.158 43 G CA 2.674 47.944 45.100 0.283 0.000 0.771 43 G HN 1.271 nan 8.290 nan 0.000 0.545 44 T N 2.131 116.734 114.554 0.082 0.000 2.635 44 T HA -0.110 4.241 4.350 0.002 0.000 0.267 44 T C 0.003 174.699 174.700 -0.008 0.000 1.040 44 T CA 1.774 63.889 62.100 0.024 0.000 1.156 44 T CB -0.919 67.942 68.868 -0.013 0.000 0.863 44 T HN 0.341 nan 8.240 nan 0.000 0.430 45 P HA 0.161 nan 4.420 nan 0.000 0.245 45 P C 1.251 178.489 177.300 -0.105 0.000 1.212 45 P CA 0.319 63.316 63.100 -0.172 0.000 0.774 45 P CB -0.185 31.318 31.700 -0.329 0.000 0.999 46 M N 0.494 120.149 119.600 0.092 0.000 2.073 46 M HA -0.123 4.358 4.480 0.002 0.000 0.258 46 M C 2.004 178.346 176.300 0.070 0.000 1.070 46 M CA 2.573 57.964 55.300 0.152 0.000 1.103 46 M CB -2.256 30.434 32.600 0.150 0.000 1.321 46 M HN 0.125 nan 8.290 nan 0.000 0.405 47 T N -3.233 111.338 114.554 0.028 0.000 2.962 47 T HA -0.076 4.275 4.350 0.002 0.000 0.270 47 T C 1.726 176.423 174.700 -0.005 0.000 1.088 47 T CA 1.758 63.869 62.100 0.019 0.000 1.127 47 T CB -0.773 68.107 68.868 0.020 0.000 0.883 47 T HN 0.300 nan 8.240 nan 0.000 0.493 48 T N 0.922 115.430 114.554 -0.077 0.000 2.770 48 T HA 0.021 4.373 4.350 0.002 0.000 0.263 48 T C 1.502 176.121 174.700 -0.134 0.000 1.039 48 T CA 1.070 63.084 62.100 -0.143 0.000 1.142 48 T CB -0.487 68.213 68.868 -0.280 0.000 0.868 48 T HN 0.390 nan 8.240 nan 0.000 0.435 49 Y N 1.645 121.909 120.300 -0.061 0.000 2.145 49 Y HA -0.064 4.487 4.550 0.002 0.000 0.286 49 Y C 2.493 178.397 175.900 0.006 0.000 1.145 49 Y CA 0.743 58.794 58.100 -0.082 0.000 1.148 49 Y CB -0.621 37.774 38.460 -0.108 0.000 0.981 49 Y HN 0.041 nan 8.280 nan 0.000 0.507 50 K N 0.085 120.570 120.400 0.141 0.000 2.034 50 K HA -0.226 4.096 4.320 0.002 0.000 0.214 50 K C 2.357 179.006 176.600 0.081 0.000 1.051 50 K CA 1.765 58.096 56.287 0.074 0.000 0.931 50 K CB -0.789 31.735 32.500 0.040 0.000 0.715 50 K HN 0.284 nan 8.250 nan 0.000 0.446 51 A N 0.282 123.146 122.820 0.072 0.000 1.930 51 A HA -0.108 4.213 4.320 0.002 0.000 0.217 51 A C 2.188 179.841 177.584 0.116 0.000 1.175 51 A CA 1.256 53.336 52.037 0.072 0.000 0.627 51 A CB -0.589 18.441 19.000 0.049 0.000 0.815 51 A HN 0.241 nan 8.150 nan 0.000 0.443 52 L N -0.548 120.770 121.223 0.158 0.000 2.017 52 L HA -0.184 4.158 4.340 0.002 0.000 0.208 52 L C 2.578 179.658 176.870 0.351 0.000 1.073 52 L CA 1.336 56.341 54.840 0.275 0.000 0.745 52 L CB -0.478 41.779 42.059 0.330 0.000 0.894 52 L HN 0.270 nan 8.230 nan 0.000 0.432 53 V N -0.308 119.792 119.914 0.309 0.000 2.343 53 V HA -0.296 3.825 4.120 0.002 0.000 0.247 53 V C 2.355 178.570 176.094 0.202 0.000 1.051 53 V CA 1.781 64.239 62.300 0.264 0.000 1.036 53 V CB -0.491 31.414 31.823 0.137 0.000 0.654 53 V HN 0.458 nan 8.190 nan 0.000 0.451 54 E N -0.238 120.040 120.200 0.129 0.000 2.049 54 E HA -0.278 4.074 4.350 0.002 0.000 0.198 54 E C 2.245 178.898 176.600 0.088 0.000 1.007 54 E CA 1.905 58.353 56.400 0.081 0.000 0.809 54 E CB -0.259 29.473 29.700 0.054 0.000 0.749 54 E HN 0.544 nan 8.360 nan 0.000 0.450 55 M N -0.133 119.535 119.600 0.112 0.000 2.213 55 M HA -0.180 4.301 4.480 0.002 0.000 0.263 55 M C 2.428 178.795 176.300 0.113 0.000 1.062 55 M CA 1.297 56.650 55.300 0.088 0.000 1.105 55 M CB -0.522 32.125 32.600 0.079 0.000 1.385 55 M HN 0.276 nan 8.290 nan 0.000 0.417 56 H N 1.173 120.308 119.070 0.107 0.000 2.326 56 H HA -0.102 4.455 4.556 0.003 0.000 0.301 56 H C 1.823 177.188 175.328 0.061 0.000 1.081 56 H CA 1.499 57.610 56.048 0.105 0.000 1.334 56 H CB 0.097 30.000 29.762 0.236 0.000 1.385 56 H HN 0.297 nan 8.280 nan 0.000 0.504 57 K N 0.316 120.662 120.400 -0.089 0.000 2.103 57 K HA -0.096 4.226 4.320 0.002 0.000 0.207 57 K C 2.125 178.651 176.600 -0.124 0.000 1.048 57 K CA 0.997 57.192 56.287 -0.154 0.000 0.930 57 K CB -0.115 32.369 32.500 -0.025 0.000 0.716 57 K HN 0.306 nan 8.250 nan 0.000 0.444 58 A N 0.334 123.116 122.820 -0.063 0.000 2.235 58 A HA 0.117 4.439 4.320 0.002 0.000 0.208 58 A C 1.290 178.835 177.584 -0.065 0.000 1.172 58 A CA 0.968 52.975 52.037 -0.049 0.000 0.786 58 A CB -0.357 18.631 19.000 -0.021 0.000 0.804 58 A HN 0.445 nan 8.150 nan 0.000 0.479 59 G N -1.176 107.563 108.800 -0.102 0.000 2.160 59 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 59 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 59 G C 0.527 175.393 174.900 -0.057 0.000 1.022 59 G CA 0.647 45.690 45.100 -0.095 0.000 0.741 59 G HN 0.564 nan 8.290 nan 0.000 0.508 60 Q N -1.271 118.506 119.800 -0.039 0.000 2.398 60 Q HA 0.389 4.731 4.340 0.002 0.000 0.204 60 Q C 0.781 176.740 176.000 -0.069 0.000 0.932 60 Q CA 1.295 57.071 55.803 -0.045 0.000 0.916 60 Q CB 0.829 29.546 28.738 -0.036 0.000 1.024 60 Q HN 0.690 nan 8.270 nan 0.000 0.504 61 V N -1.099 118.782 119.914 -0.054 0.000 2.888 61 V HA 0.487 4.608 4.120 0.002 0.000 0.309 61 V C -0.845 175.193 176.094 -0.093 0.000 1.114 61 V CA -1.099 61.099 62.300 -0.170 0.000 0.940 61 V CB 1.954 33.567 31.823 -0.350 0.000 1.021 61 V HN -0.119 nan 8.190 nan 0.000 0.426 62 S N 1.519 117.095 115.700 -0.208 0.000 2.482 62 S HA 0.743 5.214 4.470 0.002 0.000 0.303 62 S C -0.461 173.923 174.600 -0.361 0.000 1.091 62 S CA -0.425 57.701 58.200 -0.123 0.000 1.057 62 S CB 1.023 64.213 63.200 -0.018 0.000 1.031 62 S HN 0.520 nan 8.310 nan 0.000 0.485 63 F N 2.886 122.793 119.950 -0.072 0.000 2.641 63 F HA 0.371 4.899 4.527 0.001 0.000 0.302 63 F C 1.866 177.607 175.800 -0.098 0.000 1.098 63 F CA -0.431 57.523 58.000 -0.077 0.000 1.318 63 F CB 0.184 39.110 39.000 -0.124 0.000 1.035 63 F HN 0.523 nan 8.300 nan 0.000 0.551 64 K N 0.699 121.085 120.400 -0.023 0.000 2.113 64 K HA -0.198 4.123 4.320 0.002 0.000 0.208 64 K C 0.531 176.937 176.600 -0.325 0.000 1.047 64 K CA 1.954 58.121 56.287 -0.201 0.000 0.928 64 K CB -0.462 31.860 32.500 -0.297 0.000 0.716 64 K HN 0.393 nan 8.250 nan 0.000 0.446 65 H N -1.204 117.908 119.070 0.070 0.000 2.467 65 H HA 0.332 4.889 4.556 0.003 0.000 0.275 65 H C -1.228 174.173 175.328 0.122 0.000 1.131 65 H CA -0.609 55.495 56.048 0.092 0.000 0.989 65 H CB 0.747 30.571 29.762 0.103 0.000 1.696 65 H HN -0.162 nan 8.280 nan 0.000 0.574 66 V N 1.709 121.739 119.914 0.193 0.000 2.398 66 V HA 0.230 4.352 4.120 0.002 0.000 0.286 66 V C -0.086 176.069 176.094 0.102 0.000 1.026 66 V CA -0.827 61.610 62.300 0.229 0.000 0.868 66 V CB 2.094 34.149 31.823 0.388 0.000 0.982 66 V HN 0.059 nan 8.190 nan 0.000 0.443 67 V N 4.529 124.447 119.914 0.006 0.000 2.435 67 V HA 0.561 4.683 4.120 0.002 0.000 0.290 67 V C 0.394 176.391 176.094 -0.162 0.000 1.030 67 V CA -0.326 61.858 62.300 -0.193 0.000 0.881 67 V CB 2.150 33.672 31.823 -0.502 0.000 0.983 67 V HN 1.038 nan 8.190 nan 0.000 0.445 68 T N 1.868 116.286 114.554 -0.227 0.000 2.888 68 T HA 0.783 5.134 4.350 0.002 0.000 0.284 68 T C -0.979 173.500 174.700 -0.367 0.000 1.017 68 T CA -0.486 61.536 62.100 -0.131 0.000 1.022 68 T CB 1.331 70.246 68.868 0.078 0.000 1.013 68 T HN 0.194 nan 8.240 nan 0.000 0.465 69 F N 1.316 121.200 119.950 -0.110 0.000 2.529 69 F HA 0.496 5.027 4.527 0.006 0.000 0.320 69 F C 0.323 176.169 175.800 0.076 0.000 1.118 69 F CA -0.999 56.982 58.000 -0.031 0.000 0.915 69 F CB 2.128 41.014 39.000 -0.189 0.000 1.161 69 F HN 0.553 nan 8.300 nan 0.000 0.445 70 N N 2.180 121.132 118.700 0.420 0.000 2.515 70 N HA 0.359 5.101 4.740 0.002 0.000 0.279 70 N C 0.925 176.712 175.510 0.462 0.000 1.164 70 N CA -0.372 52.888 53.050 0.351 0.000 0.982 70 N CB 1.034 39.673 38.487 0.253 0.000 1.170 70 N HN 0.644 nan 8.380 nan 0.000 0.474 71 M N 0.051 119.872 119.600 0.368 0.000 2.132 71 M HA -0.083 4.398 4.480 0.002 0.000 0.263 71 M C -0.373 176.010 176.300 0.139 0.000 1.065 71 M CA 1.493 56.962 55.300 0.282 0.000 1.122 71 M CB -0.374 32.255 32.600 0.048 0.000 1.365 71 M HN 0.665 nan 8.290 nan 0.000 0.411 72 D N -2.012 118.451 120.400 0.105 0.000 2.713 72 D HA 0.543 5.185 4.640 0.002 0.000 0.306 72 D C -1.121 175.326 176.300 0.245 0.000 1.299 72 D CA -0.778 53.294 54.000 0.119 0.000 0.823 72 D CB 1.175 42.014 40.800 0.064 0.000 1.353 72 D HN -0.093 nan 8.370 nan 0.000 0.447 73 E N -1.411 118.883 120.200 0.157 0.000 2.400 73 E HA 0.360 4.711 4.350 0.002 0.000 0.285 73 E C -1.962 174.554 176.600 -0.141 0.000 1.005 73 E CA -0.603 55.798 56.400 0.001 0.000 0.816 73 E CB 0.743 30.486 29.700 0.072 0.000 1.220 73 E HN 0.371 nan 8.360 nan 0.000 0.426 74 Y N 1.339 121.508 120.300 -0.217 0.000 2.511 74 Y HA 0.255 4.807 4.550 0.003 0.000 0.332 74 Y C 0.520 176.367 175.900 -0.088 0.000 1.177 74 Y CA -0.187 57.803 58.100 -0.183 0.000 1.422 74 Y CB 0.691 39.006 38.460 -0.242 0.000 1.271 74 Y HN 0.262 nan 8.280 nan 0.000 0.550 75 V N 2.867 122.858 119.914 0.129 0.000 2.614 75 V HA 0.343 4.465 4.120 0.002 0.000 0.291 75 V C 0.987 177.114 176.094 0.055 0.000 1.049 75 V CA 0.543 62.891 62.300 0.080 0.000 1.038 75 V CB 0.599 32.481 31.823 0.099 0.000 0.980 75 V HN 1.067 nan 8.190 nan 0.000 0.481 76 G N 4.176 112.992 108.800 0.026 0.000 2.162 76 G HA2 -0.224 3.737 3.960 0.002 0.000 0.260 76 G HA3 -0.224 3.737 3.960 0.002 0.000 0.260 76 G C 0.073 174.965 174.900 -0.013 0.000 0.976 76 G CA 0.155 45.258 45.100 0.005 0.000 0.655 76 G HN 0.557 nan 8.290 nan 0.000 0.533 77 L N 1.396 122.616 121.223 -0.005 0.000 2.276 77 L HA 0.370 4.712 4.340 0.002 0.000 0.286 77 L C -1.675 175.212 176.870 0.027 0.000 1.061 77 L CA -1.809 53.018 54.840 -0.022 0.000 0.807 77 L CB 1.252 43.297 42.059 -0.023 0.000 1.177 77 L HN -0.115 nan 8.230 nan 0.000 0.429 78 P HA -0.018 nan 4.420 nan 0.000 0.265 78 P C 0.274 177.621 177.300 0.079 0.000 1.193 78 P CA 0.038 63.173 63.100 0.058 0.000 0.765 78 P CB 0.532 32.283 31.700 0.086 0.000 0.823 79 K N 3.303 123.703 120.400 -0.000 0.000 2.160 79 K HA -0.211 4.110 4.320 0.002 0.000 0.206 79 K C 1.450 178.072 176.600 0.037 0.000 1.047 79 K CA 1.483 57.727 56.287 -0.071 0.000 0.930 79 K CB 0.124 32.418 32.500 -0.343 0.000 0.720 79 K HN 0.517 nan 8.250 nan 0.000 0.450 80 E N -0.033 120.196 120.200 0.049 0.000 2.274 80 E HA -0.164 4.188 4.350 0.002 0.000 0.194 80 E C 0.645 177.328 176.600 0.138 0.000 0.996 80 E CA 0.499 56.952 56.400 0.087 0.000 0.840 80 E CB -0.725 29.000 29.700 0.041 0.000 0.772 80 E HN 0.348 nan 8.360 nan 0.000 0.491 81 H N 3.860 122.976 119.070 0.077 0.000 3.094 81 H HA -0.010 4.547 4.556 0.002 0.000 0.320 81 H C -1.440 173.949 175.328 0.101 0.000 1.000 81 H CA -0.865 55.232 56.048 0.080 0.000 1.413 81 H CB 1.264 31.081 29.762 0.091 0.000 1.405 81 H HN -0.106 nan 8.280 nan 0.000 0.586 82 P HA -0.102 nan 4.420 nan 0.000 0.222 82 P C 0.612 178.013 177.300 0.167 0.000 1.147 82 P CA 0.955 64.065 63.100 0.016 0.000 0.790 82 P CB 0.494 32.128 31.700 -0.110 0.000 0.780 83 E N -0.021 120.399 120.200 0.367 0.000 2.474 83 E HA 0.047 4.398 4.350 0.002 0.000 0.195 83 E C 0.944 177.756 176.600 0.354 0.000 1.039 83 E CA 0.094 56.647 56.400 0.256 0.000 0.881 83 E CB -0.125 29.482 29.700 -0.156 0.000 0.970 83 E HN 0.307 nan 8.360 nan 0.000 0.486 84 S N -0.086 115.866 115.700 0.420 0.000 2.584 84 S HA 0.048 4.520 4.470 0.002 0.000 0.270 84 S C 0.894 175.773 174.600 0.465 0.000 1.346 84 S CA -0.368 58.046 58.200 0.357 0.000 1.018 84 S CB 0.520 63.915 63.200 0.325 0.000 0.899 84 S HN 0.008 nan 8.310 nan 0.000 0.542 85 Y N 0.440 120.894 120.300 0.257 0.000 2.395 85 Y HA 0.033 4.585 4.550 0.002 0.000 0.293 85 Y C 2.078 178.126 175.900 0.246 0.000 1.123 85 Y CA 0.050 58.245 58.100 0.159 0.000 1.227 85 Y CB -1.496 36.975 38.460 0.018 0.000 1.012 85 Y HN 0.924 nan 8.280 nan 0.000 0.552 86 Y N 0.598 121.103 120.300 0.342 0.000 2.053 86 Y HA -0.323 4.228 4.550 0.002 0.000 0.277 86 Y C 2.560 178.686 175.900 0.376 0.000 1.159 86 Y CA 2.289 60.590 58.100 0.335 0.000 1.125 86 Y CB -0.490 38.131 38.460 0.269 0.000 0.969 86 Y HN -0.039 nan 8.280 nan 0.000 0.492 87 S N 0.344 116.336 115.700 0.486 0.000 2.370 87 S HA -0.220 4.252 4.470 0.002 0.000 0.226 87 S C 1.752 176.461 174.600 0.182 0.000 1.033 87 S CA 1.390 59.775 58.200 0.308 0.000 1.011 87 S CB -0.932 62.446 63.200 0.297 0.000 0.852 87 S HN 0.595 nan 8.310 nan 0.000 0.457 88 F N 2.229 122.226 119.950 0.079 0.000 2.095 88 F HA -0.147 4.382 4.527 0.003 0.000 0.298 88 F C 2.149 177.833 175.800 -0.193 0.000 1.104 88 F CA 1.426 59.403 58.000 -0.038 0.000 1.232 88 F CB -0.288 38.692 39.000 -0.033 0.000 0.987 88 F HN 0.093 nan 8.300 nan 0.000 0.475 89 M N -0.472 119.157 119.600 0.048 0.000 2.175 89 M HA -0.173 4.308 4.480 0.002 0.000 0.264 89 M C 2.202 178.096 176.300 -0.676 0.000 1.063 89 M CA 1.719 56.764 55.300 -0.425 0.000 1.119 89 M CB -1.709 30.611 32.600 -0.467 0.000 1.377 89 M HN 0.269 nan 8.290 nan 0.000 0.415 90 H N -0.815 118.076 119.070 -0.298 0.000 2.326 90 H HA -0.044 4.514 4.556 0.003 0.000 0.301 90 H C 2.256 177.429 175.328 -0.259 0.000 1.081 90 H CA 1.937 57.860 56.048 -0.208 0.000 1.334 90 H CB -0.089 29.555 29.762 -0.196 0.000 1.385 90 H HN 0.263 nan 8.280 nan 0.000 0.504 91 R N 0.555 120.990 120.500 -0.107 0.000 2.105 91 R HA -0.113 4.228 4.340 0.002 0.000 0.239 91 R C 0.854 177.094 176.300 -0.099 0.000 1.135 91 R CA 1.766 57.796 56.100 -0.118 0.000 0.967 91 R CB 0.122 30.348 30.300 -0.122 0.000 0.861 91 R HN 0.323 nan 8.270 nan 0.000 0.442 92 N N -1.423 117.089 118.700 -0.313 0.000 2.254 92 N HA 0.013 4.754 4.740 0.002 0.000 0.190 92 N C 0.235 175.641 175.510 -0.173 0.000 1.107 92 N CA 0.481 53.339 53.050 -0.320 0.000 0.869 92 N CB 0.691 38.745 38.487 -0.721 0.000 0.983 92 N HN 0.201 nan 8.380 nan 0.000 0.487 93 F N -0.911 118.768 119.950 -0.452 0.000 1.806 93 F HA 0.220 4.748 4.527 0.002 0.000 0.245 93 F C 0.867 176.473 175.800 -0.322 0.000 1.158 93 F CA -0.223 57.491 58.000 -0.477 0.000 1.289 93 F CB -0.445 37.962 39.000 -0.988 0.000 1.718 93 F HN -0.308 nan 8.300 nan 0.000 0.480 94 F N 2.016 121.682 119.950 -0.473 0.000 2.161 94 F HA -0.117 4.411 4.527 0.002 0.000 0.300 94 F C 2.149 177.675 175.800 -0.456 0.000 1.089 94 F CA 1.578 59.230 58.000 -0.581 0.000 1.282 94 F CB -1.259 37.412 39.000 -0.548 0.000 1.010 94 F HN 0.040 nan 8.300 nan 0.000 0.485 95 D N -1.238 118.988 120.400 -0.290 0.000 2.263 95 D HA -0.135 4.506 4.640 0.002 0.000 0.208 95 D C 1.765 177.761 176.300 -0.507 0.000 0.971 95 D CA 1.181 54.926 54.000 -0.426 0.000 0.867 95 D CB -0.341 40.108 40.800 -0.585 0.000 0.929 95 D HN 0.434 nan 8.370 nan 0.000 0.492 96 H N -1.106 117.876 119.070 -0.147 0.000 2.652 96 H HA 0.225 4.782 4.556 0.002 0.000 0.274 96 H C 0.757 176.029 175.328 -0.094 0.000 1.021 96 H CA 0.015 56.009 56.048 -0.090 0.000 1.187 96 H CB 0.693 30.418 29.762 -0.061 0.000 1.505 96 H HN 0.011 nan 8.280 nan 0.000 0.530 97 V N -0.855 118.933 119.914 -0.210 0.000 3.141 97 V HA 0.275 4.396 4.120 0.002 0.000 0.312 97 V C 0.276 176.212 176.094 -0.262 0.000 1.157 97 V CA -1.042 61.024 62.300 -0.391 0.000 1.041 97 V CB 2.567 33.914 31.823 -0.793 0.000 1.071 97 V HN 0.048 nan 8.190 nan 0.000 0.441 98 D N 0.913 121.174 120.400 -0.232 0.000 2.519 98 D HA 0.149 4.791 4.640 0.002 0.000 0.238 98 D C 0.330 176.588 176.300 -0.071 0.000 1.192 98 D CA -0.070 53.904 54.000 -0.044 0.000 0.835 98 D CB 0.028 40.895 40.800 0.111 0.000 0.975 98 D HN 0.698 nan 8.370 nan 0.000 0.490 99 I N 0.914 121.399 120.570 -0.141 0.000 2.371 99 I HA 0.219 4.391 4.170 0.002 0.000 0.290 99 I C -2.286 173.734 176.117 -0.161 0.000 1.028 99 I CA -2.165 59.054 61.300 -0.135 0.000 1.345 99 I CB 1.073 38.947 38.000 -0.210 0.000 1.407 99 I HN -0.224 nan 8.210 nan 0.000 0.501 100 P HA 0.105 nan 4.420 nan 0.000 0.271 100 P C 0.091 177.301 177.300 -0.150 0.000 1.216 100 P CA -0.177 62.854 63.100 -0.115 0.000 0.776 100 P CB 1.085 32.734 31.700 -0.085 0.000 0.881 101 A N 3.627 126.372 122.820 -0.125 0.000 2.019 101 A HA -0.182 4.139 4.320 0.002 0.000 0.219 101 A C 1.711 179.225 177.584 -0.117 0.000 1.164 101 A CA 1.257 53.214 52.037 -0.133 0.000 0.644 101 A CB -0.807 18.152 19.000 -0.068 0.000 0.805 101 A HN 0.681 nan 8.150 nan 0.000 0.449 102 E N -0.050 120.103 120.200 -0.078 0.000 2.347 102 E HA -0.140 4.211 4.350 0.002 0.000 0.196 102 E C 0.432 176.991 176.600 -0.068 0.000 1.008 102 E CA 1.013 57.385 56.400 -0.047 0.000 0.852 102 E CB -0.480 29.216 29.700 -0.007 0.000 0.783 102 E HN 0.511 nan 8.360 nan 0.000 0.505 103 N N 0.580 119.205 118.700 -0.125 0.000 2.336 103 N HA 0.196 4.938 4.740 0.002 0.000 0.189 103 N C -0.057 175.274 175.510 -0.299 0.000 1.113 103 N CA 0.180 53.130 53.050 -0.167 0.000 0.858 103 N CB 0.387 38.794 38.487 -0.132 0.000 0.970 103 N HN 0.231 nan 8.380 nan 0.000 0.471 104 I N 1.057 121.423 120.570 -0.339 0.000 2.315 104 I HA 0.192 4.363 4.170 0.002 0.000 0.291 104 I C -0.380 175.556 176.117 -0.301 0.000 1.006 104 I CA -0.466 60.561 61.300 -0.455 0.000 1.265 104 I CB 0.807 38.397 38.000 -0.683 0.000 1.387 104 I HN -0.101 nan 8.210 nan 0.000 0.475 105 N N 8.364 126.862 118.700 -0.337 0.000 2.399 105 N HA 0.654 5.395 4.740 0.002 0.000 0.280 105 N C -1.127 174.468 175.510 0.142 0.000 1.008 105 N CA -0.484 52.445 53.050 -0.202 0.000 0.894 105 N CB 2.715 40.743 38.487 -0.765 0.000 1.273 105 N HN 0.370 nan 8.380 nan 0.000 0.486 106 L N 1.421 122.825 121.223 0.302 0.000 2.393 106 L HA 0.528 4.869 4.340 0.002 0.000 0.260 106 L C -0.290 176.707 176.870 0.211 0.000 1.002 106 L CA -0.846 54.186 54.840 0.320 0.000 0.818 106 L CB 2.295 44.543 42.059 0.316 0.000 1.369 106 L HN 0.222 nan 8.230 nan 0.000 0.412 107 L N 1.867 123.071 121.223 -0.031 0.000 2.426 107 L HA 0.203 4.544 4.340 0.002 0.000 0.271 107 L C 0.266 177.132 176.870 -0.005 0.000 1.169 107 L CA -0.044 54.671 54.840 -0.208 0.000 0.836 107 L CB 0.417 42.274 42.059 -0.337 0.000 1.112 107 L HN 0.517 nan 8.230 nan 0.000 0.465 108 N N 1.818 120.519 118.700 0.001 0.000 2.521 108 N HA 0.127 4.869 4.740 0.002 0.000 0.236 108 N C 0.867 176.381 175.510 0.007 0.000 1.067 108 N CA -0.076 52.988 53.050 0.023 0.000 0.939 108 N CB 1.495 39.999 38.487 0.029 0.000 1.201 108 N HN 0.680 nan 8.380 nan 0.000 0.511 109 G N 2.435 111.246 108.800 0.019 0.000 2.625 109 G HA2 -0.158 3.803 3.960 0.002 0.000 0.214 109 G HA3 -0.158 3.803 3.960 0.002 0.000 0.214 109 G C 0.769 175.676 174.900 0.010 0.000 1.132 109 G CA 0.169 45.281 45.100 0.019 0.000 0.782 109 G HN 0.586 nan 8.290 nan 0.000 0.538 110 N N 0.443 119.145 118.700 0.003 0.000 2.234 110 N HA 0.228 4.969 4.740 0.002 0.000 0.227 110 N C 0.721 176.227 175.510 -0.008 0.000 1.151 110 N CA -0.035 53.012 53.050 -0.005 0.000 0.865 110 N CB 1.012 39.494 38.487 -0.008 0.000 1.066 110 N HN 0.235 nan 8.380 nan 0.000 0.515 111 A N 2.427 125.244 122.820 -0.005 0.000 2.540 111 A HA 0.132 4.453 4.320 0.002 0.000 0.239 111 A C -0.596 176.982 177.584 -0.010 0.000 1.061 111 A CA -0.545 51.491 52.037 -0.002 0.000 0.758 111 A CB 0.331 19.333 19.000 0.003 0.000 0.991 111 A HN 0.068 nan 8.150 nan 0.000 0.502 112 P HA -0.042 nan 4.420 nan 0.000 0.222 112 P C -0.071 177.220 177.300 -0.015 0.000 1.153 112 P CA 1.064 64.157 63.100 -0.013 0.000 0.798 112 P CB 0.201 31.896 31.700 -0.008 0.000 0.796 113 D N -0.489 119.906 120.400 -0.009 0.000 2.446 113 D HA 0.216 4.857 4.640 0.002 0.000 0.251 113 D C 1.087 177.383 176.300 -0.006 0.000 1.137 113 D CA -0.637 53.358 54.000 -0.009 0.000 0.890 113 D CB 0.508 41.308 40.800 -0.001 0.000 1.071 113 D HN -0.152 nan 8.370 nan 0.000 0.528 114 I N 2.043 122.602 120.570 -0.018 0.000 2.202 114 I HA -0.210 3.962 4.170 0.002 0.000 0.242 114 I C 1.541 177.655 176.117 -0.004 0.000 1.091 114 I CA 0.796 62.084 61.300 -0.019 0.000 1.368 114 I CB 0.190 38.164 38.000 -0.043 0.000 1.058 114 I HN 0.313 nan 8.210 nan 0.000 0.410 115 D N 0.956 121.353 120.400 -0.005 0.000 2.133 115 D HA -0.199 4.442 4.640 0.002 0.000 0.195 115 D C 2.215 178.529 176.300 0.023 0.000 0.997 115 D CA 1.686 55.691 54.000 0.008 0.000 0.840 115 D CB -0.255 40.547 40.800 0.003 0.000 0.947 115 D HN 0.381 nan 8.370 nan 0.000 0.452 116 A N 0.472 123.305 122.820 0.022 0.000 1.968 116 A HA -0.154 4.167 4.320 0.002 0.000 0.217 116 A C 2.102 179.717 177.584 0.051 0.000 1.169 116 A CA 1.724 53.782 52.037 0.033 0.000 0.638 116 A CB -0.406 18.610 19.000 0.026 0.000 0.812 116 A HN 0.177 nan 8.150 nan 0.000 0.446 117 E N -0.103 120.124 120.200 0.045 0.000 2.047 117 E HA -0.159 4.193 4.350 0.002 0.000 0.191 117 E C 1.836 178.490 176.600 0.089 0.000 0.987 117 E CA 1.916 58.352 56.400 0.060 0.000 0.799 117 E CB -0.843 28.875 29.700 0.029 0.000 0.752 117 E HN 0.520 nan 8.360 nan 0.000 0.449 118 C N 0.639 119.978 119.300 0.065 0.000 2.429 118 C HA -0.021 4.440 4.460 0.002 0.000 0.277 118 C C 2.751 177.823 174.990 0.137 0.000 1.262 118 C CA 1.093 60.166 59.018 0.090 0.000 1.733 118 C CB -1.058 26.715 27.740 0.054 0.000 2.010 118 C HN 0.505 nan 8.230 nan 0.000 0.483 119 R N 0.712 121.271 120.500 0.098 0.000 2.073 119 R HA -0.192 4.150 4.340 0.002 0.000 0.234 119 R C 2.184 178.551 176.300 0.113 0.000 1.134 119 R CA 1.762 57.916 56.100 0.090 0.000 0.952 119 R CB -0.338 29.998 30.300 0.059 0.000 0.850 119 R HN 0.586 nan 8.270 nan 0.000 0.433 120 Q N -1.008 118.869 119.800 0.128 0.000 2.170 120 Q HA -0.208 4.134 4.340 0.002 0.000 0.203 120 Q C 1.722 177.851 176.000 0.216 0.000 0.976 120 Q CA 1.742 57.631 55.803 0.144 0.000 0.858 120 Q CB -0.186 28.633 28.738 0.135 0.000 0.907 120 Q HN 0.388 nan 8.270 nan 0.000 0.433 121 Y N 1.471 121.839 120.300 0.113 0.000 2.181 121 Y HA -0.222 4.330 4.550 0.004 0.000 0.288 121 Y C 2.013 177.981 175.900 0.113 0.000 1.146 121 Y CA 1.380 59.579 58.100 0.165 0.000 1.164 121 Y CB 0.218 38.776 38.460 0.164 0.000 0.982 121 Y HN 0.086 nan 8.280 nan 0.000 0.515 122 E N 0.039 120.338 120.200 0.165 0.000 2.072 122 E HA -0.206 4.146 4.350 0.002 0.000 0.191 122 E C 2.020 178.618 176.600 -0.004 0.000 0.985 122 E CA 1.431 57.854 56.400 0.038 0.000 0.801 122 E CB -0.201 29.537 29.700 0.062 0.000 0.750 122 E HN 0.655 nan 8.360 nan 0.000 0.452 123 E N 0.741 120.964 120.200 0.038 0.000 2.085 123 E HA -0.173 4.179 4.350 0.002 0.000 0.194 123 E C 2.133 178.744 176.600 0.019 0.000 0.994 123 E CA 0.781 57.195 56.400 0.023 0.000 0.801 123 E CB 0.062 29.785 29.700 0.039 0.000 0.743 123 E HN -0.058 nan 8.360 nan 0.000 0.453 124 K N 0.934 121.372 120.400 0.062 0.000 2.057 124 K HA -0.127 4.195 4.320 0.002 0.000 0.207 124 K C 2.028 178.724 176.600 0.160 0.000 1.049 124 K CA 1.052 57.425 56.287 0.145 0.000 0.931 124 K CB -0.347 32.316 32.500 0.272 0.000 0.714 124 K HN 0.183 nan 8.250 nan 0.000 0.440 125 I N 0.516 121.004 120.570 -0.137 0.000 2.179 125 I HA -0.293 3.879 4.170 0.002 0.000 0.242 125 I C 2.687 178.737 176.117 -0.112 0.000 1.088 125 I CA 1.293 62.358 61.300 -0.391 0.000 1.357 125 I CB -0.324 37.299 38.000 -0.628 0.000 1.051 125 I HN 0.192 nan 8.210 nan 0.000 0.409 126 R N 1.267 121.717 120.500 -0.083 0.000 2.120 126 R HA -0.186 4.155 4.340 0.002 0.000 0.234 126 R C 2.414 178.692 176.300 -0.036 0.000 1.123 126 R CA 1.893 57.963 56.100 -0.049 0.000 0.975 126 R CB -0.279 29.998 30.300 -0.037 0.000 0.866 126 R HN 0.456 nan 8.270 nan 0.000 0.446 127 S N -0.667 115.000 115.700 -0.056 0.000 2.423 127 S HA -0.144 4.328 4.470 0.002 0.000 0.231 127 S C 1.594 176.072 174.600 -0.203 0.000 1.014 127 S CA 0.670 58.786 58.200 -0.139 0.000 0.965 127 S CB -0.385 62.695 63.200 -0.200 0.000 0.785 127 S HN 0.510 nan 8.310 nan 0.000 0.495 128 Y N 1.937 122.244 120.300 0.011 0.000 2.420 128 Y HA 0.347 4.898 4.550 0.001 0.000 0.292 128 Y C 2.364 178.251 175.900 -0.021 0.000 1.119 128 Y CA 0.422 58.532 58.100 0.018 0.000 1.229 128 Y CB -0.287 38.200 38.460 0.045 0.000 1.026 128 Y HN 0.533 nan 8.280 nan 0.000 0.554 129 G N -0.037 108.802 108.800 0.066 0.000 3.178 129 G HA2 -0.172 3.790 3.960 0.002 0.000 0.200 129 G HA3 -0.172 3.790 3.960 0.002 0.000 0.200 129 G C -0.099 174.765 174.900 -0.059 0.000 1.831 129 G CA -0.097 45.008 45.100 0.009 0.000 1.470 129 G HN 0.302 nan 8.290 nan 0.000 0.591 130 K N -0.029 120.283 120.400 -0.147 0.000 2.536 130 K HA 0.744 5.065 4.320 0.002 0.000 0.269 130 K C -0.939 175.394 176.600 -0.445 0.000 0.965 130 K CA -1.137 55.006 56.287 -0.240 0.000 0.860 130 K CB 2.066 34.455 32.500 -0.185 0.000 1.423 130 K HN 0.349 nan 8.250 nan 0.000 0.438 131 I N 3.534 123.891 120.570 -0.355 0.000 2.396 131 I HA 0.060 4.231 4.170 0.002 0.000 0.289 131 I C 1.237 177.113 176.117 -0.402 0.000 1.056 131 I CA -0.657 60.401 61.300 -0.403 0.000 1.365 131 I CB 0.579 38.425 38.000 -0.257 0.000 1.407 131 I HN 0.633 nan 8.210 nan 0.000 0.509 132 H N 5.600 124.432 119.070 -0.398 0.000 2.403 132 H HA 0.140 4.698 4.556 0.003 0.000 0.298 132 H C -0.017 175.188 175.328 -0.205 0.000 1.059 132 H CA 0.848 56.636 56.048 -0.433 0.000 1.363 132 H CB 0.485 29.592 29.762 -1.093 0.000 1.410 132 H HN 0.303 nan 8.280 nan 0.000 0.528 133 L N 0.308 121.488 121.223 -0.071 0.000 2.482 133 L HA 0.299 4.640 4.340 0.002 0.000 0.269 133 L C -1.828 175.081 176.870 0.065 0.000 0.967 133 L CA -0.703 54.203 54.840 0.110 0.000 0.851 133 L CB 1.544 43.766 42.059 0.271 0.000 1.242 133 L HN -0.202 nan 8.230 nan 0.000 0.404 134 F N 5.768 125.734 119.950 0.026 0.000 2.385 134 F HA 0.601 5.127 4.527 -0.000 0.000 0.360 134 F C 0.026 175.827 175.800 0.002 0.000 1.122 134 F CA -0.482 57.523 58.000 0.007 0.000 1.090 134 F CB 1.538 40.522 39.000 -0.027 0.000 1.150 134 F HN 0.560 nan 8.300 nan 0.000 0.472 135 M N 4.929 124.732 119.600 0.339 0.000 2.300 135 M HA 0.712 5.193 4.480 0.002 0.000 0.348 135 M C -0.343 176.063 176.300 0.177 0.000 1.151 135 M CA -0.009 55.398 55.300 0.179 0.000 1.046 135 M CB 1.148 33.784 32.600 0.059 0.000 1.647 135 M HN 0.700 nan 8.290 nan 0.000 0.451 136 G N 1.917 110.744 108.800 0.044 0.000 2.721 136 G HA2 0.726 4.688 3.960 0.002 0.000 0.296 136 G HA3 0.726 4.688 3.960 0.002 0.000 0.296 136 G C -1.308 173.556 174.900 -0.061 0.000 1.383 136 G CA -0.539 44.547 45.100 -0.025 0.000 0.788 136 G HN 0.934 nan 8.290 nan 0.000 0.500 137 G N -2.057 106.697 108.800 -0.077 0.000 3.075 137 G HA2 0.737 4.699 3.960 0.002 0.000 0.253 137 G HA3 0.737 4.699 3.960 0.002 0.000 0.253 137 G C -1.326 173.551 174.900 -0.037 0.000 1.353 137 G CA -0.389 44.676 45.100 -0.059 0.000 1.051 137 G HN 1.469 nan 8.290 nan 0.000 0.553 138 V N -0.874 119.026 119.914 -0.023 0.000 2.925 138 V HA 0.795 4.916 4.120 0.002 0.000 0.311 138 V C 0.560 176.612 176.094 -0.071 0.000 1.104 138 V CA 0.067 62.360 62.300 -0.013 0.000 0.954 138 V CB 1.733 33.553 31.823 -0.005 0.000 1.022 138 V HN 1.195 nan 8.190 nan 0.000 0.427 139 G N 3.031 111.677 108.800 -0.256 0.000 2.572 139 G HA2 0.220 4.182 3.960 0.002 0.000 0.261 139 G HA3 0.220 4.182 3.960 0.002 0.000 0.261 139 G C 0.565 175.308 174.900 -0.261 0.000 1.197 139 G CA -0.264 44.502 45.100 -0.555 0.000 0.870 139 G HN 0.801 nan 8.290 nan 0.000 0.548 140 N N 0.652 119.241 118.700 -0.184 0.000 2.137 140 N HA -0.141 4.600 4.740 0.002 0.000 0.190 140 N C 1.611 177.078 175.510 -0.070 0.000 1.017 140 N CA 1.664 54.675 53.050 -0.064 0.000 0.859 140 N CB -0.052 38.411 38.487 -0.040 0.000 1.002 140 N HN 0.717 nan 8.380 nan 0.000 0.428 141 D N -1.409 118.849 120.400 -0.237 0.000 2.328 141 D HA 0.146 4.788 4.640 0.002 0.000 0.226 141 D C 1.078 177.059 176.300 -0.531 0.000 1.066 141 D CA 0.497 54.231 54.000 -0.445 0.000 0.861 141 D CB -0.424 40.156 40.800 -0.367 0.000 0.912 141 D HN 0.254 nan 8.370 nan 0.000 0.521 142 G N 0.835 109.544 108.800 -0.152 0.000 2.157 142 G HA2 -0.274 3.688 3.960 0.002 0.000 0.248 142 G HA3 -0.274 3.688 3.960 0.002 0.000 0.248 142 G C 0.217 175.150 174.900 0.055 0.000 0.979 142 G CA 0.148 45.326 45.100 0.131 0.000 0.650 142 G HN 0.859 nan 8.290 nan 0.000 0.529 143 H N -0.906 118.159 119.070 -0.008 0.000 2.732 143 H HA 0.587 5.145 4.556 0.002 0.000 0.351 143 H C -0.036 175.278 175.328 -0.023 0.000 1.090 143 H CA -0.202 55.840 56.048 -0.010 0.000 1.431 143 H CB 1.581 31.350 29.762 0.012 0.000 1.447 143 H HN 0.296 nan 8.280 nan 0.000 0.582 144 I N 3.138 123.807 120.570 0.165 0.000 2.404 144 I HA 0.419 4.591 4.170 0.002 0.000 0.293 144 I C 0.674 176.734 176.117 -0.095 0.000 0.992 144 I CA 0.213 61.532 61.300 0.033 0.000 1.149 144 I CB 0.911 38.895 38.000 -0.026 0.000 1.315 144 I HN 1.160 nan 8.210 nan 0.000 0.446 145 A N 5.690 128.385 122.820 -0.208 0.000 5.578 145 A HA -0.335 3.987 4.320 0.002 0.000 0.312 145 A C 0.146 177.332 177.584 -0.663 0.000 1.861 145 A CA 1.773 53.565 52.037 -0.409 0.000 0.719 145 A CB -1.331 17.495 19.000 -0.290 0.000 1.323 145 A HN 0.730 nan 8.150 nan 0.000 0.387 146 F N 1.616 121.399 119.950 -0.278 0.000 2.819 146 F HA 0.255 4.783 4.527 0.002 0.000 0.294 146 F C 0.939 176.607 175.800 -0.221 0.000 1.166 146 F CA -0.601 57.178 58.000 -0.368 0.000 1.374 146 F CB -0.192 38.667 39.000 -0.235 0.000 0.956 146 F HN 0.310 nan 8.300 nan 0.000 0.509 147 N N 2.403 121.083 118.700 -0.033 0.000 2.819 147 N HA -0.014 4.728 4.740 0.002 0.000 0.284 147 N C 0.388 175.925 175.510 0.044 0.000 1.196 147 N CA 0.184 53.241 53.050 0.011 0.000 1.114 147 N CB 0.228 38.715 38.487 0.001 0.000 1.437 147 N HN 0.294 nan 8.380 nan 0.000 0.518 148 E N 1.222 121.447 120.200 0.041 0.000 2.425 148 E HA 0.107 4.459 4.350 0.002 0.000 0.258 148 E C -2.076 174.505 176.600 -0.033 0.000 1.151 148 E CA -1.366 55.062 56.400 0.046 0.000 0.958 148 E CB -0.104 29.607 29.700 0.019 0.000 0.968 148 E HN 0.207 nan 8.360 nan 0.000 0.451 149 P HA -0.079 nan 4.420 nan 0.000 0.263 149 P C -0.286 176.866 177.300 -0.248 0.000 1.175 149 P CA 1.379 64.364 63.100 -0.192 0.000 0.761 149 P CB 0.290 31.856 31.700 -0.224 0.000 0.794 150 A N 1.635 124.172 122.820 -0.471 0.000 2.969 150 A HA -0.158 4.163 4.320 0.002 0.000 0.252 150 A C 0.525 177.929 177.584 -0.301 0.000 1.377 150 A CA 0.678 52.265 52.037 -0.751 0.000 0.859 150 A CB -2.463 16.280 19.000 -0.428 0.000 1.077 150 A HN 0.409 nan 8.150 nan 0.000 0.671 151 S N 0.327 115.939 115.700 -0.147 0.000 2.554 151 S HA 0.550 5.021 4.470 0.002 0.000 0.278 151 S C 0.577 175.232 174.600 0.091 0.000 1.242 151 S CA 0.392 58.589 58.200 -0.005 0.000 1.051 151 S CB 1.523 64.728 63.200 0.009 0.000 0.986 151 S HN 1.322 nan 8.310 nan 0.000 0.502 152 S N 1.953 117.713 115.700 0.100 0.000 2.552 152 S HA 0.099 4.570 4.470 0.002 0.000 0.289 152 S C 1.119 175.773 174.600 0.091 0.000 1.304 152 S CA -0.522 57.747 58.200 0.115 0.000 1.063 152 S CB -0.129 63.117 63.200 0.076 0.000 0.848 152 S HN 0.624 nan 8.310 nan 0.000 0.499 153 L N 3.583 124.861 121.223 0.091 0.000 2.622 153 L HA 0.080 4.421 4.340 0.002 0.000 0.233 153 L C 1.819 178.717 176.870 0.047 0.000 1.156 153 L CA 0.730 55.611 54.840 0.069 0.000 0.866 153 L CB -0.520 41.579 42.059 0.066 0.000 0.980 153 L HN 0.795 nan 8.230 nan 0.000 0.448 154 A N -0.579 122.267 122.820 0.042 0.000 2.594 154 A HA 0.237 4.558 4.320 0.002 0.000 0.287 154 A C 0.933 178.535 177.584 0.031 0.000 1.227 154 A CA -0.288 51.768 52.037 0.032 0.000 0.952 154 A CB -0.028 18.988 19.000 0.026 0.000 1.161 154 A HN 0.284 nan 8.150 nan 0.000 0.524 155 S N 0.286 116.007 115.700 0.034 0.000 2.579 155 S HA 0.561 5.033 4.470 0.002 0.000 0.275 155 S C 0.327 174.944 174.600 0.028 0.000 1.345 155 S CA -0.443 57.776 58.200 0.032 0.000 1.031 155 S CB 1.289 64.509 63.200 0.033 0.000 0.892 155 S HN 0.418 nan 8.310 nan 0.000 0.529 156 R N 0.251 120.770 120.500 0.032 0.000 2.867 156 R HA 0.492 4.834 4.340 0.002 0.000 0.227 156 R C -0.072 176.258 176.300 0.051 0.000 1.372 156 R CA -0.771 55.352 56.100 0.040 0.000 1.083 156 R CB 0.076 30.400 30.300 0.040 0.000 1.596 156 R HN 0.729 nan 8.270 nan 0.000 0.522 157 T N 3.068 117.667 114.554 0.075 0.000 2.902 157 T HA 0.222 4.573 4.350 0.002 0.000 0.301 157 T C 0.495 175.233 174.700 0.064 0.000 1.012 157 T CA 0.223 62.379 62.100 0.093 0.000 1.151 157 T CB 0.177 69.146 68.868 0.169 0.000 0.946 157 T HN 0.480 nan 8.240 nan 0.000 0.542 158 R N 2.029 122.558 120.500 0.048 0.000 2.764 158 R HA 0.472 4.813 4.340 0.002 0.000 0.276 158 R C -1.498 174.819 176.300 0.028 0.000 1.021 158 R CA -1.032 55.087 56.100 0.033 0.000 0.870 158 R CB 0.922 31.240 30.300 0.030 0.000 1.293 158 R HN 0.541 nan 8.270 nan 0.000 0.469 159 I N 1.149 121.729 120.570 0.016 0.000 2.472 159 I HA 0.333 4.504 4.170 0.002 0.000 0.290 159 I C -0.775 175.365 176.117 0.039 0.000 1.016 159 I CA -0.404 60.907 61.300 0.018 0.000 1.348 159 I CB 0.686 38.672 38.000 -0.024 0.000 1.417 159 I HN 0.440 nan 8.210 nan 0.000 0.521 160 K N 4.601 125.039 120.400 0.064 0.000 2.426 160 K HA 0.408 4.729 4.320 0.002 0.000 0.251 160 K C -1.092 175.565 176.600 0.095 0.000 0.941 160 K CA -0.715 55.611 56.287 0.064 0.000 0.808 160 K CB 2.177 34.705 32.500 0.046 0.000 1.265 160 K HN 0.502 nan 8.250 nan 0.000 0.432 161 T N 2.623 117.228 114.554 0.084 0.000 2.743 161 T HA 0.366 4.718 4.350 0.002 0.000 0.293 161 T C 0.522 175.159 174.700 -0.104 0.000 0.945 161 T CA -0.577 61.539 62.100 0.026 0.000 1.030 161 T CB 0.290 69.198 68.868 0.067 0.000 0.912 161 T HN 0.216 nan 8.240 nan 0.000 0.483 162 L N 3.049 124.140 121.223 -0.221 0.000 2.416 162 L HA 0.180 4.521 4.340 0.002 0.000 0.272 162 L C 1.365 178.148 176.870 -0.144 0.000 1.161 162 L CA -0.381 54.324 54.840 -0.226 0.000 0.845 162 L CB 0.118 41.978 42.059 -0.331 0.000 1.119 162 L HN 0.579 nan 8.230 nan 0.000 0.464 163 T N 1.531 116.039 114.554 -0.075 0.000 2.937 163 T HA -0.096 4.256 4.350 0.002 0.000 0.316 163 T C 1.339 176.022 174.700 -0.028 0.000 1.079 163 T CA 0.026 62.108 62.100 -0.031 0.000 1.131 163 T CB 0.281 69.148 68.868 -0.002 0.000 1.000 163 T HN 0.570 nan 8.240 nan 0.000 0.549 164 H N 2.676 121.702 119.070 -0.074 0.000 2.387 164 H HA -0.118 4.440 4.556 0.002 0.000 0.299 164 H C 1.422 176.723 175.328 -0.045 0.000 1.099 164 H CA 2.028 58.035 56.048 -0.070 0.000 1.315 164 H CB 0.264 29.989 29.762 -0.063 0.000 1.380 164 H HN 0.662 nan 8.280 nan 0.000 0.513 165 D N -0.335 120.066 120.400 0.000 0.000 2.117 165 D HA -0.111 4.530 4.640 0.002 0.000 0.197 165 D C 1.924 178.198 176.300 -0.044 0.000 0.987 165 D CA 1.549 55.533 54.000 -0.027 0.000 0.829 165 D CB -0.339 40.461 40.800 -0.000 0.000 0.961 165 D HN 0.384 nan 8.370 nan 0.000 0.460 166 T N 1.225 115.778 114.554 -0.002 0.000 2.788 166 T HA -0.094 4.257 4.350 0.002 0.000 0.268 166 T C 2.013 176.726 174.700 0.021 0.000 1.044 166 T CA 0.761 62.910 62.100 0.082 0.000 1.139 166 T CB 0.079 69.045 68.868 0.163 0.000 0.867 166 T HN 0.159 nan 8.240 nan 0.000 0.454 167 R N 0.447 120.878 120.500 -0.114 0.000 2.066 167 R HA -0.003 4.338 4.340 0.002 0.000 0.232 167 R C 2.531 178.737 176.300 -0.158 0.000 1.131 167 R CA 0.927 56.925 56.100 -0.170 0.000 0.955 167 R CB -0.945 29.189 30.300 -0.276 0.000 0.851 167 R HN 0.257 nan 8.270 nan 0.000 0.432 168 V N 1.552 121.317 119.914 -0.248 0.000 2.287 168 V HA -0.286 3.835 4.120 0.002 0.000 0.248 168 V C 2.565 178.629 176.094 -0.050 0.000 1.053 168 V CA 2.087 64.284 62.300 -0.171 0.000 1.027 168 V CB -0.793 30.918 31.823 -0.186 0.000 0.646 168 V HN 0.412 nan 8.190 nan 0.000 0.447 169 A N 0.084 122.897 122.820 -0.011 0.000 1.933 169 A HA -0.212 4.109 4.320 0.002 0.000 0.218 169 A C 1.925 179.572 177.584 0.105 0.000 1.175 169 A CA 2.134 54.198 52.037 0.045 0.000 0.628 169 A CB -0.579 18.465 19.000 0.074 0.000 0.814 169 A HN 0.599 nan 8.150 nan 0.000 0.444 170 N N -0.070 118.740 118.700 0.183 0.000 2.412 170 N HA -0.043 4.698 4.740 0.002 0.000 0.184 170 N C 1.674 177.407 175.510 0.371 0.000 1.101 170 N CA 1.050 54.330 53.050 0.383 0.000 0.881 170 N CB -0.146 38.649 38.487 0.513 0.000 0.969 170 N HN 0.603 nan 8.380 nan 0.000 0.459 171 S N 1.002 116.803 115.700 0.170 0.000 2.469 171 S HA -0.169 4.302 4.470 0.002 0.000 0.238 171 S C 1.755 176.433 174.600 0.129 0.000 0.998 171 S CA 0.353 58.652 58.200 0.166 0.000 0.957 171 S CB -0.293 62.929 63.200 0.036 0.000 0.764 171 S HN 0.476 nan 8.310 nan 0.000 0.514 172 R N 0.019 120.500 120.500 -0.032 0.000 2.193 172 R HA -0.009 4.332 4.340 0.002 0.000 0.229 172 R C 0.980 177.131 176.300 -0.248 0.000 1.110 172 R CA 1.335 57.313 56.100 -0.202 0.000 0.988 172 R CB -0.743 29.333 30.300 -0.374 0.000 0.871 172 R HN 0.506 nan 8.270 nan 0.000 0.458 173 F N -0.312 119.733 119.950 0.159 0.000 2.754 173 F HA 0.258 4.787 4.527 0.003 0.000 0.297 173 F C 0.397 176.094 175.800 -0.172 0.000 1.122 173 F CA -0.196 57.818 58.000 0.023 0.000 1.400 173 F CB 0.297 39.315 39.000 0.031 0.000 1.117 173 F HN -0.140 nan 8.300 nan 0.000 0.587 174 F N 0.506 120.578 119.950 0.203 0.000 2.942 174 F HA 0.259 4.787 4.527 0.002 0.000 0.324 174 F C 0.205 176.049 175.800 0.073 0.000 1.265 174 F CA -1.100 56.979 58.000 0.132 0.000 1.255 174 F CB -0.581 38.452 39.000 0.054 0.000 1.048 174 F HN -0.075 nan 8.300 nan 0.000 0.512 175 D N 1.221 121.714 120.400 0.154 0.000 2.689 175 D HA -0.295 4.346 4.640 0.002 0.000 0.237 175 D C 0.048 176.397 176.300 0.082 0.000 1.148 175 D CA 0.905 54.962 54.000 0.095 0.000 0.656 175 D CB -1.091 39.763 40.800 0.089 0.000 1.050 175 D HN 0.683 nan 8.370 nan 0.000 0.426 176 N N -0.147 118.598 118.700 0.074 0.000 2.708 176 N HA -0.234 4.508 4.740 0.002 0.000 0.249 176 N C -0.719 174.817 175.510 0.043 0.000 1.097 176 N CA 1.206 54.282 53.050 0.043 0.000 0.710 176 N CB -0.242 38.256 38.487 0.018 0.000 1.032 176 N HN 0.352 nan 8.380 nan 0.000 0.551 177 D N -0.241 120.200 120.400 0.068 0.000 2.461 177 D HA 0.301 4.942 4.640 0.002 0.000 0.240 177 D C 0.930 177.227 176.300 -0.005 0.000 1.094 177 D CA -0.551 53.471 54.000 0.036 0.000 0.868 177 D CB 1.189 42.018 40.800 0.048 0.000 1.062 177 D HN -0.103 nan 8.370 nan 0.000 0.530 178 V N 4.097 123.986 119.914 -0.041 0.000 2.380 178 V HA -0.257 3.864 4.120 0.002 0.000 0.251 178 V C 1.866 177.873 176.094 -0.146 0.000 1.063 178 V CA 1.530 63.765 62.300 -0.108 0.000 1.055 178 V CB -0.368 31.390 31.823 -0.108 0.000 0.657 178 V HN 0.613 nan 8.190 nan 0.000 0.455 179 N N -0.255 118.387 118.700 -0.096 0.000 2.364 179 N HA -0.153 4.588 4.740 0.002 0.000 0.183 179 N C 1.752 177.168 175.510 -0.156 0.000 1.022 179 N CA 0.893 53.879 53.050 -0.107 0.000 0.883 179 N CB -0.224 38.228 38.487 -0.058 0.000 0.965 179 N HN 0.543 nan 8.380 nan 0.000 0.438 180 Q N 0.486 120.193 119.800 -0.156 0.000 2.311 180 Q HA 0.086 4.427 4.340 0.002 0.000 0.203 180 Q C 0.259 175.906 176.000 -0.587 0.000 0.954 180 Q CA 0.174 55.862 55.803 -0.191 0.000 0.885 180 Q CB 0.214 28.973 28.738 0.034 0.000 0.963 180 Q HN 0.149 nan 8.270 nan 0.000 0.471 181 V N 3.912 123.395 119.914 -0.718 0.000 2.521 181 V HA 0.080 4.201 4.120 0.002 0.000 0.286 181 V C -2.046 173.551 176.094 -0.828 0.000 1.034 181 V CA -1.182 60.432 62.300 -1.144 0.000 1.045 181 V CB 0.391 31.788 31.823 -0.709 0.000 0.974 181 V HN 0.083 nan 8.190 nan 0.000 0.480 182 P HA 0.120 nan 4.420 nan 0.000 0.267 182 P C 0.524 177.541 177.300 -0.471 0.000 1.200 182 P CA -0.065 62.674 63.100 -0.602 0.000 0.772 182 P CB 0.603 31.945 31.700 -0.597 0.000 0.855 183 K N 1.114 121.237 120.400 -0.463 0.000 2.243 183 K HA 0.002 4.323 4.320 0.002 0.000 0.201 183 K C 0.027 176.151 176.600 -0.793 0.000 1.051 183 K CA 1.080 56.959 56.287 -0.680 0.000 0.970 183 K CB 0.010 31.950 32.500 -0.933 0.000 0.755 183 K HN 0.501 nan 8.250 nan 0.000 0.465 184 Y N -0.436 119.782 120.300 -0.138 0.000 2.562 184 Y HA 0.582 5.134 4.550 0.002 0.000 0.343 184 Y C -0.261 175.579 175.900 -0.099 0.000 1.025 184 Y CA -1.403 56.627 58.100 -0.117 0.000 1.082 184 Y CB 1.855 40.267 38.460 -0.080 0.000 1.264 184 Y HN -0.184 nan 8.280 nan 0.000 0.478 185 A N 1.513 124.359 122.820 0.043 0.000 2.539 185 A HA 0.761 5.083 4.320 0.002 0.000 0.296 185 A C -2.062 175.560 177.584 0.062 0.000 1.073 185 A CA -0.705 51.336 52.037 0.007 0.000 0.700 185 A CB 1.257 20.157 19.000 -0.167 0.000 1.296 185 A HN 0.548 nan 8.150 nan 0.000 0.405 186 L N 1.128 122.386 121.223 0.057 0.000 2.305 186 L HA 0.728 5.070 4.340 0.002 0.000 0.281 186 L C 0.632 177.544 176.870 0.069 0.000 1.085 186 L CA 0.566 55.428 54.840 0.035 0.000 0.813 186 L CB 1.248 43.296 42.059 -0.019 0.000 1.157 186 L HN 0.803 nan 8.230 nan 0.000 0.436 187 T N 2.716 117.309 114.554 0.065 0.000 2.952 187 T HA 0.543 4.894 4.350 0.002 0.000 0.305 187 T C -0.517 174.217 174.700 0.057 0.000 1.064 187 T CA -0.593 61.550 62.100 0.071 0.000 1.008 187 T CB 1.069 70.001 68.868 0.107 0.000 1.078 187 T HN 0.448 nan 8.240 nan 0.000 0.459 188 V N 2.981 122.938 119.914 0.072 0.000 3.178 188 V HA 0.696 4.818 4.120 0.002 0.000 0.306 188 V C 1.038 177.139 176.094 0.011 0.000 1.107 188 V CA 0.109 62.460 62.300 0.085 0.000 1.195 188 V CB -0.123 31.766 31.823 0.110 0.000 0.993 188 V HN 1.021 nan 8.190 nan 0.000 0.493 189 G N 1.252 110.061 108.800 0.016 0.000 2.528 189 G HA2 0.430 4.391 3.960 0.002 0.000 0.289 189 G HA3 0.430 4.391 3.960 0.002 0.000 0.289 189 G C 0.684 175.565 174.900 -0.032 0.000 1.192 189 G CA -0.193 44.908 45.100 0.002 0.000 0.921 189 G HN 0.891 nan 8.290 nan 0.000 0.512 190 V N 1.436 121.341 119.914 -0.016 0.000 2.343 190 V HA -0.130 3.991 4.120 0.002 0.000 0.247 190 V C 3.072 179.164 176.094 -0.003 0.000 1.051 190 V CA 2.527 64.817 62.300 -0.016 0.000 1.036 190 V CB -1.054 30.779 31.823 0.016 0.000 0.654 190 V HN 0.846 nan 8.190 nan 0.000 0.451 191 G N -0.243 108.564 108.800 0.012 0.000 2.440 191 G HA2 -0.254 3.708 3.960 0.002 0.000 0.218 191 G HA3 -0.254 3.708 3.960 0.002 0.000 0.218 191 G C 1.674 176.584 174.900 0.016 0.000 1.154 191 G CA 1.596 46.708 45.100 0.020 0.000 0.767 191 G HN 0.491 nan 8.290 nan 0.000 0.552 192 T N 1.381 115.939 114.554 0.007 0.000 2.684 192 T HA -0.070 4.282 4.350 0.002 0.000 0.267 192 T C 2.415 177.117 174.700 0.004 0.000 1.036 192 T CA 1.063 63.170 62.100 0.012 0.000 1.148 192 T CB -0.231 68.653 68.868 0.025 0.000 0.863 192 T HN 0.154 nan 8.240 nan 0.000 0.436 193 L N 0.260 121.438 121.223 -0.075 0.000 2.093 193 L HA 0.027 4.368 4.340 0.002 0.000 0.208 193 L C 2.421 179.304 176.870 0.022 0.000 1.085 193 L CA 0.957 55.708 54.840 -0.149 0.000 0.755 193 L CB -0.499 41.383 42.059 -0.294 0.000 0.904 193 L HN 0.232 nan 8.230 nan 0.000 0.435 194 L N -0.636 120.632 121.223 0.074 0.000 2.275 194 L HA -0.191 4.151 4.340 0.002 0.000 0.215 194 L C 1.694 178.671 176.870 0.178 0.000 1.119 194 L CA 0.661 55.627 54.840 0.210 0.000 0.790 194 L CB -0.462 41.672 42.059 0.123 0.000 0.919 194 L HN 0.264 nan 8.230 nan 0.000 0.443 195 D N 0.462 120.923 120.400 0.101 0.000 2.348 195 D HA 0.042 4.684 4.640 0.002 0.000 0.216 195 D C 1.046 177.404 176.300 0.096 0.000 0.970 195 D CA 0.374 54.413 54.000 0.065 0.000 0.889 195 D CB 0.059 40.873 40.800 0.024 0.000 0.912 195 D HN 0.226 nan 8.370 nan 0.000 0.524 196 A N 0.664 123.593 122.820 0.182 0.000 2.425 196 A HA 0.029 4.350 4.320 0.002 0.000 0.242 196 A C 1.435 179.171 177.584 0.253 0.000 1.077 196 A CA -0.175 51.974 52.037 0.185 0.000 0.781 196 A CB 0.541 19.695 19.000 0.258 0.000 1.020 196 A HN 0.074 nan 8.150 nan 0.000 0.494 197 E N 0.271 120.559 120.200 0.146 0.000 2.106 197 E HA -0.097 4.254 4.350 0.002 0.000 0.192 197 E C 0.403 177.184 176.600 0.302 0.000 0.984 197 E CA 1.178 57.684 56.400 0.178 0.000 0.806 197 E CB 0.146 29.924 29.700 0.129 0.000 0.750 197 E HN 0.735 nan 8.360 nan 0.000 0.458 198 E N -0.357 119.990 120.200 0.245 0.000 2.308 198 E HA 0.332 4.683 4.350 0.002 0.000 0.275 198 E C -1.841 174.805 176.600 0.077 0.000 0.890 198 E CA -0.632 55.895 56.400 0.213 0.000 0.754 198 E CB 2.300 32.141 29.700 0.236 0.000 1.207 198 E HN -0.096 nan 8.360 nan 0.000 0.426 199 V N 4.880 124.733 119.914 -0.101 0.000 2.487 199 V HA 0.446 4.567 4.120 0.002 0.000 0.298 199 V C -0.264 175.808 176.094 -0.036 0.000 1.028 199 V CA -0.658 61.573 62.300 -0.114 0.000 0.860 199 V CB 1.589 33.200 31.823 -0.352 0.000 0.991 199 V HN 0.770 nan 8.190 nan 0.000 0.427 200 M N 6.488 126.107 119.600 0.032 0.000 2.134 200 M HA 0.588 5.069 4.480 0.002 0.000 0.310 200 M C -1.808 174.488 176.300 -0.006 0.000 0.966 200 M CA -0.472 54.842 55.300 0.023 0.000 0.922 200 M CB 1.036 33.693 32.600 0.095 0.000 1.537 200 M HN 0.419 nan 8.290 nan 0.000 0.424 201 I N 5.645 126.185 120.570 -0.050 0.000 2.359 201 I HA 0.350 4.521 4.170 0.002 0.000 0.294 201 I C -0.692 175.381 176.117 -0.072 0.000 0.987 201 I CA -0.795 60.468 61.300 -0.060 0.000 1.225 201 I CB 1.315 39.272 38.000 -0.071 0.000 1.366 201 I HN 0.604 nan 8.210 nan 0.000 0.466 202 L N 7.286 128.471 121.223 -0.063 0.000 2.275 202 L HA 0.428 4.769 4.340 0.002 0.000 0.288 202 L C 0.025 176.857 176.870 -0.063 0.000 1.046 202 L CA -0.472 54.329 54.840 -0.066 0.000 0.805 202 L CB 1.384 43.406 42.059 -0.061 0.000 1.193 202 L HN 0.200 nan 8.230 nan 0.000 0.426 203 V N 5.711 125.582 119.914 -0.071 0.000 2.376 203 V HA 0.495 4.617 4.120 0.002 0.000 0.287 203 V C -0.158 175.907 176.094 -0.048 0.000 1.015 203 V CA -0.546 61.719 62.300 -0.058 0.000 0.834 203 V CB 1.630 33.410 31.823 -0.072 0.000 1.001 203 V HN 0.473 nan 8.190 nan 0.000 0.428 204 L N 4.412 125.618 121.223 -0.027 0.000 2.356 204 L HA 0.946 5.288 4.340 0.002 0.000 0.277 204 L C 0.537 177.403 176.870 -0.007 0.000 0.996 204 L CA -0.384 54.446 54.840 -0.017 0.000 0.822 204 L CB 1.836 43.892 42.059 -0.005 0.000 1.256 204 L HN 0.902 nan 8.230 nan 0.000 0.413 205 G N 1.296 110.091 108.800 -0.008 0.000 2.675 205 G HA2 -0.192 3.770 3.960 0.002 0.000 0.686 205 G HA3 -0.192 3.770 3.960 0.002 0.000 0.686 205 G C 0.435 175.335 174.900 -0.001 0.000 1.215 205 G CA -0.175 44.924 45.100 -0.001 0.000 0.777 205 G HN 0.813 nan 8.290 nan 0.000 0.638 206 S N -0.373 115.328 115.700 0.002 0.000 2.474 206 S HA -0.102 4.370 4.470 0.002 0.000 0.235 206 S C 1.948 176.555 174.600 0.010 0.000 0.997 206 S CA 1.748 59.950 58.200 0.003 0.000 0.949 206 S CB 0.039 63.241 63.200 0.004 0.000 0.766 206 S HN 0.878 nan 8.310 nan 0.000 0.517 207 Q N 1.148 120.956 119.800 0.013 0.000 2.291 207 Q HA 0.045 4.386 4.340 0.002 0.000 0.206 207 Q C 1.250 177.267 176.000 0.028 0.000 0.976 207 Q CA 0.989 56.804 55.803 0.020 0.000 0.875 207 Q CB 0.064 28.812 28.738 0.016 0.000 0.927 207 Q HN 0.324 nan 8.270 nan 0.000 0.450 208 K N -1.169 119.243 120.400 0.020 0.000 2.374 208 K HA 0.235 4.556 4.320 0.002 0.000 0.196 208 K C 1.292 177.905 176.600 0.021 0.000 1.023 208 K CA 0.594 56.895 56.287 0.024 0.000 1.103 208 K CB 0.517 33.020 32.500 0.005 0.000 0.848 208 K HN 0.170 nan 8.250 nan 0.000 0.528 209 A N 1.451 124.279 122.820 0.012 0.000 1.902 209 A HA -0.092 4.229 4.320 0.002 0.000 0.217 209 A C 2.148 179.719 177.584 -0.021 0.000 1.181 209 A CA 1.079 53.112 52.037 -0.007 0.000 0.623 209 A CB -0.471 18.525 19.000 -0.007 0.000 0.818 209 A HN 0.189 nan 8.150 nan 0.000 0.443 210 L N -0.928 120.300 121.223 0.007 0.000 2.056 210 L HA -0.189 4.153 4.340 0.002 0.000 0.207 210 L C 3.115 179.907 176.870 -0.131 0.000 1.078 210 L CA 1.057 55.873 54.840 -0.041 0.000 0.749 210 L CB -0.623 41.485 42.059 0.081 0.000 0.901 210 L HN 0.458 nan 8.230 nan 0.000 0.433 211 A N 0.028 122.903 122.820 0.090 0.000 1.902 211 A HA -0.227 4.094 4.320 0.002 0.000 0.217 211 A C 2.200 179.773 177.584 -0.018 0.000 1.181 211 A CA 1.566 53.697 52.037 0.155 0.000 0.623 211 A CB -0.653 18.491 19.000 0.240 0.000 0.818 211 A HN 0.317 nan 8.150 nan 0.000 0.443 212 L N -0.199 121.002 121.223 -0.035 0.000 2.046 212 L HA -0.194 4.147 4.340 0.002 0.000 0.208 212 L C 2.508 179.319 176.870 -0.099 0.000 1.077 212 L CA 2.516 57.318 54.840 -0.063 0.000 0.747 212 L CB -0.656 41.367 42.059 -0.060 0.000 0.896 212 L HN 0.597 nan 8.230 nan 0.000 0.432 213 Q N -0.777 118.944 119.800 -0.131 0.000 2.084 213 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 213 Q C 2.107 177.970 176.000 -0.229 0.000 0.978 213 Q CA 1.821 57.529 55.803 -0.157 0.000 0.844 213 Q CB -0.148 28.490 28.738 -0.166 0.000 0.898 213 Q HN 0.645 nan 8.270 nan 0.000 0.426 214 A N 0.803 123.390 122.820 -0.388 0.000 1.902 214 A HA -0.130 4.192 4.320 0.002 0.000 0.217 214 A C 2.273 179.725 177.584 -0.219 0.000 1.181 214 A CA 1.807 53.545 52.037 -0.497 0.000 0.623 214 A CB -0.861 17.516 19.000 -1.039 0.000 0.818 214 A HN 0.541 nan 8.150 nan 0.000 0.443 215 A N -0.943 121.803 122.820 -0.122 0.000 1.933 215 A HA 0.066 4.387 4.320 0.002 0.000 0.218 215 A C 2.156 179.714 177.584 -0.044 0.000 1.175 215 A CA 1.960 53.969 52.037 -0.046 0.000 0.628 215 A CB -0.562 18.420 19.000 -0.029 0.000 0.814 215 A HN 0.423 nan 8.150 nan 0.000 0.444 216 V N -0.993 118.888 119.914 -0.055 0.000 2.672 216 V HA -0.010 4.111 4.120 0.002 0.000 0.242 216 V C 1.910 178.003 176.094 -0.002 0.000 1.059 216 V CA 1.521 63.815 62.300 -0.011 0.000 1.081 216 V CB -0.355 31.471 31.823 0.004 0.000 0.752 216 V HN 0.578 nan 8.190 nan 0.000 0.472 217 E N 0.098 120.273 120.200 -0.042 0.000 2.473 217 E HA 0.236 4.588 4.350 0.002 0.000 0.204 217 E C 1.129 177.685 176.600 -0.073 0.000 0.994 217 E CA 0.298 56.670 56.400 -0.046 0.000 0.945 217 E CB 0.700 30.370 29.700 -0.050 0.000 0.990 217 E HN 0.572 nan 8.360 nan 0.000 0.493 218 G N 0.367 109.103 108.800 -0.105 0.000 2.543 218 G HA2 0.260 4.221 3.960 0.002 0.000 0.290 218 G HA3 0.260 4.221 3.960 0.002 0.000 0.290 218 G C -0.236 174.625 174.900 -0.065 0.000 1.310 218 G CA -0.519 44.508 45.100 -0.122 0.000 1.025 218 G HN 0.119 nan 8.290 nan 0.000 0.502 219 C N -1.290 117.981 119.300 -0.049 0.000 2.335 219 C HA 0.501 4.962 4.460 0.002 0.000 0.363 219 C C 0.692 175.693 174.990 0.017 0.000 1.198 219 C CA -0.558 58.454 59.018 -0.010 0.000 2.279 219 C CB 1.205 28.944 27.740 -0.001 0.000 2.334 219 C HN 0.444 nan 8.230 nan 0.000 0.559 220 V N 3.914 123.844 119.914 0.027 0.000 2.529 220 V HA 0.247 4.368 4.120 0.002 0.000 0.292 220 V C 0.059 176.193 176.094 0.065 0.000 1.028 220 V CA 0.617 62.946 62.300 0.048 0.000 1.074 220 V CB -0.218 31.626 31.823 0.036 0.000 0.958 220 V HN 1.098 nan 8.190 nan 0.000 0.481 221 N N 1.369 120.138 118.700 0.114 0.000 3.043 221 N HA 0.257 4.999 4.740 0.002 0.000 0.243 221 N C 0.036 175.696 175.510 0.250 0.000 1.347 221 N CA -0.575 52.567 53.050 0.153 0.000 0.896 221 N CB 0.851 39.456 38.487 0.196 0.000 1.501 221 N HN 0.679 nan 8.380 nan 0.000 0.504 222 H N -0.089 119.035 119.070 0.090 0.000 2.539 222 H HA 0.268 4.825 4.556 0.002 0.000 0.267 222 H C 0.508 175.870 175.328 0.057 0.000 0.982 222 H CA -0.457 55.633 56.048 0.070 0.000 1.146 222 H CB 0.186 29.975 29.762 0.045 0.000 1.382 222 H HN 0.303 nan 8.280 nan 0.000 0.577 223 M N 0.298 120.039 119.600 0.235 0.000 2.200 223 M HA -0.044 4.437 4.480 0.002 0.000 0.265 223 M C -0.250 175.944 176.300 -0.176 0.000 1.066 223 M CA 0.853 56.134 55.300 -0.031 0.000 1.127 223 M CB -0.468 32.158 32.600 0.043 0.000 1.379 223 M HN 0.424 nan 8.290 nan 0.000 0.420 224 W N 1.274 122.605 121.300 0.052 0.000 2.313 224 W HA 0.269 4.930 4.660 0.001 0.000 0.315 224 W C 1.403 177.947 176.519 0.042 0.000 0.917 224 W CA -0.399 56.967 57.345 0.034 0.000 1.626 224 W CB -0.247 29.227 29.460 0.023 0.000 1.574 224 W HN 0.223 nan 8.180 nan 0.000 0.395 225 T N -1.896 112.762 114.554 0.174 0.000 2.929 225 T HA -0.268 4.083 4.350 0.002 0.000 0.271 225 T C 1.753 176.524 174.700 0.119 0.000 1.085 225 T CA 0.938 63.118 62.100 0.134 0.000 1.125 225 T CB -0.078 68.841 68.868 0.086 0.000 0.874 225 T HN 0.244 nan 8.240 nan 0.000 0.494 226 I N 3.176 123.828 120.570 0.138 0.000 2.502 226 I HA -0.171 4.000 4.170 0.002 0.000 0.258 226 I C 2.399 178.564 176.117 0.080 0.000 1.172 226 I CA 1.083 62.439 61.300 0.094 0.000 1.430 226 I CB -0.547 37.515 38.000 0.104 0.000 1.086 226 I HN 0.504 nan 8.210 nan 0.000 0.440 227 S N -0.684 115.086 115.700 0.116 0.000 2.507 227 S HA -0.183 4.288 4.470 0.002 0.000 0.235 227 S C 2.331 176.972 174.600 0.069 0.000 0.988 227 S CA 0.609 58.858 58.200 0.082 0.000 0.944 227 S CB -1.846 61.414 63.200 0.099 0.000 0.762 227 S HN 0.705 nan 8.310 nan 0.000 0.526 228 C N 0.977 120.321 119.300 0.072 0.000 2.419 228 C HA 0.155 4.616 4.460 0.002 0.000 0.283 228 C C 2.333 177.364 174.990 0.068 0.000 1.373 228 C CA -0.035 59.023 59.018 0.065 0.000 1.781 228 C CB -1.948 25.827 27.740 0.058 0.000 1.886 228 C HN 0.601 nan 8.230 nan 0.000 0.520 229 L N 0.679 121.933 121.223 0.051 0.000 2.265 229 L HA -0.164 4.177 4.340 0.002 0.000 0.215 229 L C 2.979 179.898 176.870 0.083 0.000 1.117 229 L CA 1.493 56.365 54.840 0.055 0.000 0.782 229 L CB -0.827 41.234 42.059 0.003 0.000 0.914 229 L HN 0.501 nan 8.230 nan 0.000 0.441 230 Q N 0.027 119.866 119.800 0.063 0.000 2.291 230 Q HA -0.133 4.209 4.340 0.002 0.000 0.206 230 Q C 1.984 178.024 176.000 0.067 0.000 0.976 230 Q CA 1.000 56.839 55.803 0.060 0.000 0.875 230 Q CB -0.003 28.760 28.738 0.042 0.000 0.927 230 Q HN 0.585 nan 8.270 nan 0.000 0.450 231 L N -0.545 120.724 121.223 0.077 0.000 2.592 231 L HA 0.098 4.439 4.340 0.002 0.000 0.227 231 L C 0.978 177.892 176.870 0.074 0.000 1.127 231 L CA -0.148 54.730 54.840 0.063 0.000 0.884 231 L CB 0.010 42.100 42.059 0.052 0.000 1.065 231 L HN 0.231 nan 8.230 nan 0.000 0.457 232 H N 1.554 120.640 119.070 0.026 0.000 2.502 232 H HA 0.178 4.737 4.556 0.005 0.000 0.327 232 H C -1.666 173.686 175.328 0.039 0.000 1.099 232 H CA -1.546 54.520 56.048 0.030 0.000 1.323 232 H CB 2.181 31.961 29.762 0.029 0.000 1.450 232 H HN -0.126 nan 8.280 nan 0.000 0.502 233 P HA 0.003 nan 4.420 nan 0.000 0.223 233 P C -0.101 177.288 177.300 0.148 0.000 1.151 233 P CA 1.048 64.136 63.100 -0.019 0.000 0.787 233 P CB 0.530 32.170 31.700 -0.099 0.000 0.788 234 K N -0.202 120.436 120.400 0.397 0.000 2.992 234 K HA 0.555 4.877 4.320 0.002 0.000 0.178 234 K C -1.344 175.424 176.600 0.281 0.000 1.122 234 K CA -0.430 56.051 56.287 0.324 0.000 0.926 234 K CB 0.683 33.346 32.500 0.271 0.000 1.121 234 K HN -0.100 nan 8.250 nan 0.000 0.610 235 A N 3.418 126.343 122.820 0.175 0.000 2.324 235 A HA 0.747 5.069 4.320 0.002 0.000 0.330 235 A C -0.633 176.951 177.584 0.001 0.000 1.165 235 A CA -0.677 51.370 52.037 0.018 0.000 0.813 235 A CB 0.559 19.561 19.000 0.003 0.000 1.197 235 A HN 0.578 nan 8.150 nan 0.000 0.484 236 I N 2.171 122.715 120.570 -0.044 0.000 2.533 236 I HA 0.363 4.535 4.170 0.002 0.000 0.290 236 I C -0.543 175.489 176.117 -0.142 0.000 1.056 236 I CA -0.208 61.035 61.300 -0.095 0.000 1.057 236 I CB 2.156 40.105 38.000 -0.087 0.000 1.240 236 I HN 0.600 nan 8.210 nan 0.000 0.423 237 M N 6.022 125.492 119.600 -0.217 0.000 2.294 237 M HA 0.531 5.012 4.480 0.002 0.000 0.335 237 M C -1.064 175.051 176.300 -0.309 0.000 1.079 237 M CA -0.919 54.246 55.300 -0.225 0.000 0.982 237 M CB 2.362 34.834 32.600 -0.214 0.000 1.651 237 M HN 0.186 nan 8.290 nan 0.000 0.437 238 V N 2.581 122.338 119.914 -0.262 0.000 2.357 238 V HA 0.439 4.561 4.120 0.002 0.000 0.284 238 V C -0.586 175.377 176.094 -0.218 0.000 1.018 238 V CA -0.602 61.505 62.300 -0.322 0.000 0.841 238 V CB 1.328 33.001 31.823 -0.250 0.000 0.991 238 V HN 0.986 nan 8.190 nan 0.000 0.437 239 C N 4.065 123.228 119.300 -0.229 0.000 2.561 239 C HA 0.692 5.154 4.460 0.002 0.000 0.319 239 C C -0.004 174.913 174.990 -0.120 0.000 1.198 239 C CA -0.842 58.083 59.018 -0.155 0.000 1.665 239 C CB 1.621 29.266 27.740 -0.159 0.000 2.258 239 C HN 0.979 nan 8.230 nan 0.000 0.493 240 D N 0.674 121.027 120.400 -0.079 0.000 2.466 240 D HA 0.143 4.784 4.640 0.002 0.000 0.262 240 D C 0.809 177.080 176.300 -0.049 0.000 1.177 240 D CA -0.531 53.436 54.000 -0.055 0.000 1.035 240 D CB 0.398 41.178 40.800 -0.033 0.000 1.105 240 D HN 0.744 nan 8.370 nan 0.000 0.551 241 E N -0.551 119.629 120.200 -0.034 0.000 2.047 241 E HA -0.089 4.263 4.350 0.002 0.000 0.191 241 E C -0.879 175.709 176.600 -0.021 0.000 0.987 241 E CA 0.632 57.016 56.400 -0.026 0.000 0.799 241 E CB -0.855 28.835 29.700 -0.017 0.000 0.752 241 E HN 0.305 nan 8.360 nan 0.000 0.449 242 P HA -0.114 nan 4.420 nan 0.000 0.222 242 P C 1.397 178.688 177.300 -0.015 0.000 1.147 242 P CA 1.576 64.669 63.100 -0.012 0.000 0.790 242 P CB -0.145 31.551 31.700 -0.007 0.000 0.780 243 S N -1.129 114.557 115.700 -0.023 0.000 2.507 243 S HA -0.092 4.380 4.470 0.002 0.000 0.235 243 S C 1.632 176.213 174.600 -0.032 0.000 0.988 243 S CA 1.482 59.666 58.200 -0.027 0.000 0.944 243 S CB -1.794 61.384 63.200 -0.037 0.000 0.762 243 S HN 0.305 nan 8.310 nan 0.000 0.526 244 T N -1.455 113.081 114.554 -0.030 0.000 3.107 244 T HA 0.302 4.653 4.350 0.002 0.000 0.249 244 T C 1.554 176.246 174.700 -0.014 0.000 1.096 244 T CA -0.210 61.874 62.100 -0.025 0.000 1.012 244 T CB -0.288 68.567 68.868 -0.023 0.000 0.977 244 T HN 0.129 nan 8.240 nan 0.000 0.527 245 M N 1.563 121.154 119.600 -0.014 0.000 2.279 245 M HA 0.054 4.536 4.480 0.002 0.000 0.264 245 M C 1.665 177.958 176.300 -0.012 0.000 1.062 245 M CA 1.146 56.441 55.300 -0.009 0.000 1.099 245 M CB -0.774 31.821 32.600 -0.007 0.000 1.394 245 M HN 0.336 nan 8.290 nan 0.000 0.426 246 E N 0.156 120.345 120.200 -0.019 0.000 2.479 246 E HA 0.223 4.574 4.350 0.002 0.000 0.193 246 E C 0.616 177.199 176.600 -0.029 0.000 1.049 246 E CA 0.007 56.391 56.400 -0.027 0.000 0.870 246 E CB 0.277 29.953 29.700 -0.040 0.000 0.944 246 E HN 0.451 nan 8.360 nan 0.000 0.492 247 L N 1.251 122.464 121.223 -0.016 0.000 2.453 247 L HA 0.161 4.502 4.340 0.002 0.000 0.261 247 L C 0.762 177.632 176.870 0.001 0.000 1.179 247 L CA -0.259 54.579 54.840 -0.003 0.000 0.813 247 L CB 0.419 42.493 42.059 0.025 0.000 1.110 247 L HN -0.290 nan 8.230 nan 0.000 0.466 248 K N 0.417 120.818 120.400 0.002 0.000 2.295 248 K HA 0.079 4.401 4.320 0.002 0.000 0.270 248 K C 0.997 177.603 176.600 0.010 0.000 1.011 248 K CA -0.519 55.767 56.287 -0.002 0.000 0.953 248 K CB 1.202 33.694 32.500 -0.013 0.000 0.956 248 K HN 0.323 nan 8.250 nan 0.000 0.477 249 V N 3.195 123.112 119.914 0.005 0.000 2.324 249 V HA -0.343 3.779 4.120 0.002 0.000 0.250 249 V C 2.284 178.386 176.094 0.013 0.000 1.060 249 V CA 2.193 64.498 62.300 0.009 0.000 1.042 249 V CB -0.735 31.089 31.823 0.003 0.000 0.650 249 V HN 0.857 nan 8.190 nan 0.000 0.450 250 K N -0.411 119.989 120.400 -0.001 0.000 2.148 250 K HA -0.140 4.181 4.320 0.002 0.000 0.204 250 K C 1.942 178.537 176.600 -0.009 0.000 1.050 250 K CA 1.839 58.120 56.287 -0.010 0.000 0.942 250 K CB -0.659 31.821 32.500 -0.033 0.000 0.724 250 K HN 0.435 nan 8.250 nan 0.000 0.446 251 T N 1.969 116.523 114.554 0.000 0.000 2.701 251 T HA -0.097 4.254 4.350 0.002 0.000 0.263 251 T C 1.739 176.513 174.700 0.124 0.000 1.040 251 T CA 1.114 63.228 62.100 0.023 0.000 1.147 251 T CB -0.220 68.695 68.868 0.079 0.000 0.865 251 T HN 0.106 nan 8.240 nan 0.000 0.426 252 L N 1.420 122.725 121.223 0.137 0.000 2.046 252 L HA 0.046 4.387 4.340 0.002 0.000 0.208 252 L C 2.542 179.482 176.870 0.117 0.000 1.077 252 L CA 1.666 56.605 54.840 0.166 0.000 0.747 252 L CB -0.603 41.510 42.059 0.090 0.000 0.896 252 L HN 0.089 nan 8.230 nan 0.000 0.432 253 R N -1.895 118.644 120.500 0.064 0.000 2.103 253 R HA -0.280 4.062 4.340 0.002 0.000 0.242 253 R C 2.397 178.712 176.300 0.026 0.000 1.142 253 R CA 2.127 58.250 56.100 0.038 0.000 0.960 253 R CB -0.636 29.680 30.300 0.028 0.000 0.858 253 R HN 0.496 nan 8.270 nan 0.000 0.439 254 Y N 0.180 120.392 120.300 -0.147 0.000 2.145 254 Y HA -0.210 4.342 4.550 0.002 0.000 0.286 254 Y C 1.655 177.407 175.900 -0.246 0.000 1.145 254 Y CA 1.803 59.746 58.100 -0.261 0.000 1.148 254 Y CB -0.418 37.766 38.460 -0.460 0.000 0.981 254 Y HN 0.001 nan 8.280 nan 0.000 0.507 255 F N 0.388 120.325 119.950 -0.022 0.000 2.259 255 F HA -0.150 4.378 4.527 0.002 0.000 0.298 255 F C 2.255 177.971 175.800 -0.141 0.000 1.088 255 F CA 1.104 59.031 58.000 -0.123 0.000 1.358 255 F CB -0.793 38.189 39.000 -0.030 0.000 1.040 255 F HN 0.119 nan 8.300 nan 0.000 0.505 256 N N 0.491 119.231 118.700 0.067 0.000 2.120 256 N HA -0.168 4.573 4.740 0.002 0.000 0.188 256 N C 1.826 177.311 175.510 -0.041 0.000 1.024 256 N CA 1.319 54.374 53.050 0.008 0.000 0.852 256 N CB -0.351 38.143 38.487 0.011 0.000 1.003 256 N HN 0.404 nan 8.380 nan 0.000 0.424 257 E N 0.389 120.535 120.200 -0.091 0.000 2.058 257 E HA -0.154 4.197 4.350 0.002 0.000 0.194 257 E C 1.899 178.416 176.600 -0.137 0.000 0.997 257 E CA 0.635 56.967 56.400 -0.113 0.000 0.801 257 E CB -0.061 29.552 29.700 -0.145 0.000 0.746 257 E HN 0.086 nan 8.360 nan 0.000 0.450 258 L N 1.017 122.105 121.223 -0.225 0.000 2.083 258 L HA -0.168 4.173 4.340 0.002 0.000 0.209 258 L C 1.685 178.519 176.870 -0.059 0.000 1.083 258 L CA 1.737 56.462 54.840 -0.193 0.000 0.752 258 L CB 0.029 41.932 42.059 -0.258 0.000 0.899 258 L HN 0.035 nan 8.230 nan 0.000 0.433 259 E N -1.639 118.544 120.200 -0.028 0.000 2.538 259 E HA 0.239 4.590 4.350 0.002 0.000 0.207 259 E C 1.951 178.562 176.600 0.019 0.000 1.002 259 E CA 0.622 57.027 56.400 0.008 0.000 0.952 259 E CB 0.254 29.943 29.700 -0.019 0.000 1.031 259 E HN 0.366 nan 8.360 nan 0.000 0.476 260 A N 1.655 124.476 122.820 0.003 0.000 1.927 260 A HA -0.236 4.086 4.320 0.002 0.000 0.220 260 A C 1.966 179.569 177.584 0.032 0.000 1.185 260 A CA 1.466 53.510 52.037 0.010 0.000 0.639 260 A CB -0.141 18.858 19.000 -0.001 0.000 0.820 260 A HN 0.029 nan 8.150 nan 0.000 0.451 261 E N 0.068 120.291 120.200 0.038 0.000 2.216 261 E HA -0.062 4.289 4.350 0.002 0.000 0.192 261 E C 1.122 177.772 176.600 0.085 0.000 0.988 261 E CA 0.618 57.049 56.400 0.051 0.000 0.834 261 E CB -0.364 29.361 29.700 0.041 0.000 0.772 261 E HN 0.642 nan 8.360 nan 0.000 0.479 262 N N 0.772 119.544 118.700 0.120 0.000 2.461 262 N HA 0.001 4.743 4.740 0.002 0.000 0.188 262 N C 1.853 177.553 175.510 0.317 0.000 1.134 262 N CA 0.406 53.585 53.050 0.216 0.000 0.878 262 N CB 0.542 39.196 38.487 0.278 0.000 0.972 262 N HN 0.394 nan 8.380 nan 0.000 0.456 263 I N -3.220 117.466 120.570 0.193 0.000 4.433 263 I HA 0.262 4.434 4.170 0.002 0.000 0.322 263 I C -0.016 176.173 176.117 0.120 0.000 1.284 263 I CA 0.054 61.466 61.300 0.187 0.000 1.269 263 I CB 0.399 38.438 38.000 0.064 0.000 1.219 263 I HN -0.244 nan 8.210 nan 0.000 0.436 264 K N 2.320 122.770 120.400 0.083 0.000 3.147 264 K HA 0.558 4.880 4.320 0.002 0.000 0.214 264 K C 0.536 177.166 176.600 0.049 0.000 1.221 264 K CA 0.298 56.618 56.287 0.056 0.000 1.117 264 K CB 1.043 33.565 32.500 0.036 0.000 1.278 264 K HN 0.551 nan 8.250 nan 0.000 0.479 265 G N 0.113 108.946 108.800 0.055 0.000 3.211 265 G HA2 -0.229 3.732 3.960 0.002 0.000 0.206 265 G HA3 -0.229 3.732 3.960 0.002 0.000 0.206 265 G C -0.411 174.526 174.900 0.062 0.000 1.418 265 G CA -0.452 44.694 45.100 0.078 0.000 0.958 265 G HN 0.206 nan 8.290 nan 0.000 0.567 266 L N 0.000 121.255 121.223 0.054 0.000 2.949 266 L HA 0.000 4.341 4.340 0.002 0.000 0.249 266 L CA 0.000 54.866 54.840 0.043 0.000 0.813 266 L CB 0.000 42.091 42.059 0.054 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502