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 1fsf_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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 R N 2.342 122.850 120.500 0.013 0.000 2.604 2 R HA 0.793 5.133 4.340 0.000 0.000 0.287 2 R C -1.405 174.745 176.300 -0.250 0.000 0.970 2 R CA -0.921 55.161 56.100 -0.030 0.000 0.946 2 R CB 2.038 32.330 30.300 -0.015 0.000 1.127 2 R HN 0.568 nan 8.270 nan 0.000 0.473 3 L N 3.696 124.657 121.223 -0.437 0.000 2.349 3 L HA 0.433 4.774 4.340 0.000 0.000 0.278 3 L C -1.238 175.370 176.870 -0.438 0.000 0.996 3 L CA -0.523 53.941 54.840 -0.627 0.000 0.825 3 L CB 1.528 42.858 42.059 -1.215 0.000 1.243 3 L HN 0.504 nan 8.230 nan 0.000 0.412 4 I N 7.122 127.399 120.570 -0.488 0.000 2.307 4 I HA 0.365 4.535 4.170 0.000 0.000 0.287 4 I C -2.286 173.588 176.117 -0.406 0.000 1.054 4 I CA -2.318 58.645 61.300 -0.562 0.000 1.218 4 I CB 0.708 38.040 38.000 -1.113 0.000 1.398 4 I HN 0.439 nan 8.210 nan 0.000 0.475 5 P HA 0.477 nan 4.420 nan 0.000 0.288 5 P C -0.462 176.751 177.300 -0.144 0.000 1.363 5 P CA -0.184 62.814 63.100 -0.171 0.000 0.837 5 P CB 0.971 32.619 31.700 -0.088 0.000 0.981 6 L N 1.785 122.923 121.223 -0.141 0.000 2.299 6 L HA 0.518 4.858 4.340 0.000 0.000 0.268 6 L C 1.559 178.394 176.870 -0.058 0.000 1.012 6 L CA -0.565 54.220 54.840 -0.091 0.000 0.816 6 L CB 0.932 42.937 42.059 -0.090 0.000 1.355 6 L HN 0.137 nan 8.230 nan 0.000 0.457 7 T N -1.770 112.765 114.554 -0.032 0.000 2.904 7 T HA 0.027 4.377 4.350 0.000 0.000 0.243 7 T C 0.550 175.239 174.700 -0.019 0.000 1.024 7 T CA 0.915 63.002 62.100 -0.022 0.000 1.158 7 T CB 0.064 68.926 68.868 -0.010 0.000 0.867 7 T HN 0.781 nan 8.240 nan 0.000 0.429 8 T N -0.938 113.609 114.554 -0.011 0.000 2.950 8 T HA 0.767 5.117 4.350 0.000 0.000 0.288 8 T C 1.459 176.155 174.700 -0.007 0.000 1.035 8 T CA -0.297 61.799 62.100 -0.006 0.000 1.028 8 T CB 1.748 70.617 68.868 0.002 0.000 1.109 8 T HN 0.058 nan 8.240 nan 0.000 0.514 9 A N 1.086 123.903 122.820 -0.005 0.000 1.940 9 A HA -0.116 4.204 4.320 0.000 0.000 0.219 9 A C 2.206 179.793 177.584 0.005 0.000 1.176 9 A CA 1.624 53.658 52.037 -0.004 0.000 0.631 9 A CB -0.817 18.182 19.000 -0.000 0.000 0.814 9 A HN 0.925 nan 8.150 nan 0.000 0.446 10 E N 0.324 120.531 120.200 0.011 0.000 2.072 10 E HA -0.245 4.105 4.350 0.000 0.000 0.191 10 E C 1.924 178.542 176.600 0.030 0.000 0.985 10 E CA 1.431 57.842 56.400 0.017 0.000 0.801 10 E CB -0.749 28.961 29.700 0.017 0.000 0.750 10 E HN 0.821 nan 8.360 nan 0.000 0.452 11 Q N 0.720 120.539 119.800 0.031 0.000 2.119 11 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 11 Q C 2.476 178.524 176.000 0.081 0.000 0.972 11 Q CA 1.309 57.146 55.803 0.056 0.000 0.847 11 Q CB -0.075 28.688 28.738 0.042 0.000 0.903 11 Q HN 0.104 nan 8.270 nan 0.000 0.433 12 V N 0.403 120.341 119.914 0.039 0.000 2.295 12 V HA -0.230 3.890 4.120 0.000 0.000 0.246 12 V C 2.212 178.354 176.094 0.080 0.000 1.049 12 V CA 2.058 64.382 62.300 0.041 0.000 1.024 12 V CB -1.119 30.693 31.823 -0.018 0.000 0.648 12 V HN 0.552 nan 8.190 nan 0.000 0.447 13 G N -0.575 108.247 108.800 0.036 0.000 2.422 13 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 13 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 13 G C 1.669 176.597 174.900 0.048 0.000 1.146 13 G CA 0.795 45.903 45.100 0.014 0.000 0.769 13 G HN 0.478 nan 8.290 nan 0.000 0.547 14 K N -0.987 119.457 120.400 0.072 0.000 2.097 14 K HA -0.071 4.249 4.320 0.000 0.000 0.205 14 K C 2.060 178.712 176.600 0.086 0.000 1.050 14 K CA 0.872 57.198 56.287 0.065 0.000 0.938 14 K CB -0.213 32.324 32.500 0.060 0.000 0.718 14 K HN 0.476 nan 8.250 nan 0.000 0.442 15 W N 1.271 122.564 121.300 -0.011 0.000 2.378 15 W HA -0.199 4.461 4.660 0.000 0.000 0.313 15 W C 2.247 178.775 176.519 0.015 0.000 1.197 15 W CA 2.070 59.413 57.345 -0.003 0.000 1.304 15 W CB -0.218 29.227 29.460 -0.025 0.000 1.148 15 W HN 0.068 nan 8.180 nan 0.000 0.494 16 A N 0.502 123.544 122.820 0.369 0.000 1.877 16 A HA -0.128 4.192 4.320 0.000 0.000 0.216 16 A C 2.027 179.655 177.584 0.073 0.000 1.186 16 A CA 2.609 54.801 52.037 0.258 0.000 0.620 16 A CB -1.575 17.514 19.000 0.148 0.000 0.822 16 A HN 0.389 nan 8.150 nan 0.000 0.443 17 A N -0.494 122.337 122.820 0.017 0.000 1.902 17 A HA -0.174 4.146 4.320 0.000 0.000 0.217 17 A C 2.262 179.819 177.584 -0.044 0.000 1.181 17 A CA 1.776 53.808 52.037 -0.008 0.000 0.623 17 A CB -0.507 18.495 19.000 0.003 0.000 0.818 17 A HN 0.552 nan 8.150 nan 0.000 0.443 18 R N -1.560 118.874 120.500 -0.109 0.000 2.096 18 R HA -0.217 4.123 4.340 0.000 0.000 0.235 18 R C 2.145 178.296 176.300 -0.248 0.000 1.127 18 R CA 1.879 57.866 56.100 -0.188 0.000 0.968 18 R CB -0.425 29.720 30.300 -0.258 0.000 0.861 18 R HN 0.731 nan 8.270 nan 0.000 0.440 19 H N 0.405 119.215 119.070 -0.434 0.000 2.321 19 H HA -0.065 4.491 4.556 0.000 0.000 0.300 19 H C 1.888 177.109 175.328 -0.177 0.000 1.087 19 H CA 2.318 58.129 56.048 -0.395 0.000 1.319 19 H CB -0.173 29.339 29.762 -0.417 0.000 1.379 19 H HN 0.164 nan 8.280 nan 0.000 0.501 20 I N -0.718 119.798 120.570 -0.089 0.000 2.127 20 I HA -0.294 3.876 4.170 0.000 0.000 0.241 20 I C 2.356 178.344 176.117 -0.214 0.000 1.075 20 I CA 1.277 62.519 61.300 -0.097 0.000 1.334 20 I CB -0.352 37.668 38.000 0.032 0.000 1.040 20 I HN 0.155 nan 8.210 nan 0.000 0.405 21 V N 1.162 120.979 119.914 -0.161 0.000 2.332 21 V HA -0.328 3.792 4.120 0.000 0.000 0.248 21 V C 1.988 177.932 176.094 -0.249 0.000 1.055 21 V CA 2.446 64.629 62.300 -0.194 0.000 1.038 21 V CB -0.970 30.779 31.823 -0.123 0.000 0.651 21 V HN 0.492 nan 8.190 nan 0.000 0.450 22 N N -0.579 117.971 118.700 -0.250 0.000 2.188 22 N HA -0.135 4.605 4.740 0.000 0.000 0.184 22 N C 2.032 177.385 175.510 -0.263 0.000 1.018 22 N CA 0.702 53.612 53.050 -0.233 0.000 0.858 22 N CB -0.098 38.255 38.487 -0.223 0.000 0.989 22 N HN 0.328 nan 8.380 nan 0.000 0.426 23 R N 1.137 121.421 120.500 -0.359 0.000 2.081 23 R HA -0.017 4.323 4.340 0.000 0.000 0.235 23 R C 2.146 178.163 176.300 -0.471 0.000 1.131 23 R CA 0.795 56.708 56.100 -0.311 0.000 0.960 23 R CB -0.793 29.363 30.300 -0.240 0.000 0.856 23 R HN 0.345 nan 8.270 nan 0.000 0.436 24 I N 1.447 121.561 120.570 -0.759 0.000 2.226 24 I HA -0.276 3.894 4.170 0.000 0.000 0.245 24 I C 1.711 177.641 176.117 -0.312 0.000 1.100 24 I CA 1.192 62.006 61.300 -0.810 0.000 1.374 24 I CB -0.331 37.238 38.000 -0.718 0.000 1.057 24 I HN 0.104 nan 8.210 nan 0.000 0.413 25 N N 0.914 119.470 118.700 -0.240 0.000 2.331 25 N HA -0.058 4.682 4.740 0.000 0.000 0.180 25 N C 1.790 177.259 175.510 -0.068 0.000 1.019 25 N CA 1.365 54.336 53.050 -0.132 0.000 0.881 25 N CB -0.229 38.181 38.487 -0.129 0.000 0.972 25 N HN 0.339 nan 8.380 nan 0.000 0.435 26 A N -0.267 122.517 122.820 -0.060 0.000 2.016 26 A HA -0.005 4.315 4.320 0.000 0.000 0.217 26 A C 1.944 179.557 177.584 0.049 0.000 1.162 26 A CA 0.399 52.430 52.037 -0.009 0.000 0.662 26 A CB -0.632 18.366 19.000 -0.005 0.000 0.812 26 A HN 0.273 nan 8.150 nan 0.000 0.450 27 F N -0.079 119.828 119.950 -0.072 0.000 2.293 27 F HA 0.095 4.623 4.527 0.000 0.000 0.297 27 F C 0.391 176.180 175.800 -0.018 0.000 1.089 27 F CA 1.165 59.156 58.000 -0.016 0.000 1.377 27 F CB -0.021 39.023 39.000 0.073 0.000 1.051 27 F HN 0.141 nan 8.300 nan 0.000 0.511 28 K N 0.755 121.238 120.400 0.138 0.000 3.939 28 K HA -0.153 4.167 4.320 0.000 0.000 0.281 28 K C -2.600 174.073 176.600 0.122 0.000 0.981 28 K CA 0.361 56.682 56.287 0.058 0.000 0.833 28 K CB -1.752 30.724 32.500 -0.039 0.000 1.501 28 K HN 0.238 nan 8.250 nan 0.000 0.445 29 P HA 0.065 nan 4.420 nan 0.000 0.274 29 P C -0.113 177.306 177.300 0.198 0.000 1.231 29 P CA -0.089 63.248 63.100 0.396 0.000 0.790 29 P CB 1.349 33.296 31.700 0.412 0.000 0.951 30 T N -2.875 111.730 114.554 0.085 0.000 2.864 30 T HA 0.574 4.925 4.350 0.000 0.000 0.289 30 T C 1.253 175.712 174.700 -0.401 0.000 1.082 30 T CA -0.213 61.754 62.100 -0.222 0.000 1.009 30 T CB 1.011 69.796 68.868 -0.138 0.000 1.234 30 T HN 0.238 nan 8.240 nan 0.000 0.526 31 A N 0.420 122.808 122.820 -0.720 0.000 1.948 31 A HA -0.089 4.232 4.320 0.000 0.000 0.220 31 A C 1.732 179.279 177.584 -0.061 0.000 1.177 31 A CA 2.023 53.841 52.037 -0.365 0.000 0.636 31 A CB -0.966 17.908 19.000 -0.210 0.000 0.815 31 A HN 0.862 nan 8.150 nan 0.000 0.449 32 D N -2.110 118.262 120.400 -0.046 0.000 2.360 32 D HA 0.101 4.741 4.640 0.000 0.000 0.210 32 D C 0.753 177.107 176.300 0.089 0.000 1.047 32 D CA 0.311 54.330 54.000 0.032 0.000 0.854 32 D CB 0.215 41.020 40.800 0.009 0.000 0.936 32 D HN 0.350 nan 8.370 nan 0.000 0.514 33 R N 1.360 121.922 120.500 0.103 0.000 2.718 33 R HA 0.203 4.543 4.340 0.000 0.000 0.266 33 R C -2.880 173.619 176.300 0.332 0.000 1.776 33 R CA -1.344 54.881 56.100 0.209 0.000 1.567 33 R CB 1.817 32.191 30.300 0.124 0.000 1.336 33 R HN -0.097 nan 8.270 nan 0.000 0.619 34 P HA 0.053 nan 4.420 nan 0.000 0.276 34 P C -0.746 176.679 177.300 0.208 0.000 1.244 34 P CA -0.333 62.930 63.100 0.271 0.000 0.801 34 P CB 0.729 32.520 31.700 0.151 0.000 1.006 35 F N 2.372 122.263 119.950 -0.099 0.000 2.438 35 F HA 0.227 4.754 4.527 0.000 0.000 0.356 35 F C -0.352 175.384 175.800 -0.106 0.000 1.099 35 F CA -0.059 57.669 58.000 -0.454 0.000 1.185 35 F CB 0.544 39.277 39.000 -0.445 0.000 1.115 35 F HN -0.027 nan 8.300 nan 0.000 0.526 36 V N 8.190 127.886 119.914 -0.364 0.000 2.370 36 V HA 0.310 4.430 4.120 0.000 0.000 0.283 36 V C -0.237 175.680 176.094 -0.295 0.000 1.023 36 V CA -0.799 61.352 62.300 -0.247 0.000 0.857 36 V CB 1.320 32.994 31.823 -0.248 0.000 0.985 36 V HN 0.634 nan 8.190 nan 0.000 0.443 37 L N 4.378 125.567 121.223 -0.056 0.000 2.325 37 L HA 0.740 5.080 4.340 0.000 0.000 0.281 37 L C 0.569 177.369 176.870 -0.117 0.000 1.004 37 L CA -0.283 54.572 54.840 0.025 0.000 0.823 37 L CB 1.597 43.798 42.059 0.236 0.000 1.236 37 L HN 0.790 nan 8.230 nan 0.000 0.415 38 G N 5.351 113.918 108.800 -0.388 0.000 2.377 38 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 38 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 38 G C -0.998 173.670 174.900 -0.387 0.000 1.150 38 G CA -0.408 44.123 45.100 -0.949 0.000 0.847 38 G HN 0.478 nan 8.290 nan 0.000 0.501 39 L N 3.186 124.347 121.223 -0.103 0.000 2.409 39 L HA 0.571 4.911 4.340 0.000 0.000 0.262 39 L C -2.318 174.676 176.870 0.207 0.000 0.992 39 L CA -1.949 52.964 54.840 0.121 0.000 0.817 39 L CB 3.437 45.586 42.059 0.150 0.000 1.350 39 L HN 0.401 nan 8.230 nan 0.000 0.411 40 P HA 0.514 nan 4.420 nan 0.000 0.290 40 P C -1.255 176.015 177.300 -0.051 0.000 1.302 40 P CA -0.437 62.684 63.100 0.035 0.000 0.893 40 P CB 2.320 34.009 31.700 -0.018 0.000 1.272 41 T N -4.588 109.736 114.554 -0.383 0.000 2.807 41 T HA 0.797 5.147 4.350 0.000 0.000 0.277 41 T C 0.300 174.477 174.700 -0.871 0.000 1.006 41 T CA -0.193 61.373 62.100 -0.889 0.000 1.006 41 T CB 0.738 68.695 68.868 -1.518 0.000 1.274 41 T HN 0.867 nan 8.240 nan 0.000 0.569 42 G N -0.883 107.166 108.800 -1.252 0.000 2.566 42 G HA2 0.268 4.228 3.960 0.000 0.000 0.599 42 G HA3 0.268 4.228 3.960 0.000 0.000 0.599 42 G C 0.668 175.482 174.900 -0.143 0.000 1.292 42 G CA -0.021 44.729 45.100 -0.583 0.000 0.922 42 G HN 1.508 nan 8.290 nan 0.000 0.514 43 G N -1.373 107.434 108.800 0.012 0.000 2.422 43 G HA2 0.140 4.100 3.960 0.000 0.000 0.218 43 G HA3 0.140 4.100 3.960 0.000 0.000 0.218 43 G C 1.803 176.744 174.900 0.068 0.000 1.140 43 G CA 2.457 47.630 45.100 0.121 0.000 0.775 43 G HN 1.170 nan 8.290 nan 0.000 0.545 44 T N 1.919 116.471 114.554 -0.003 0.000 2.674 44 T HA -0.072 4.278 4.350 0.000 0.000 0.265 44 T C 0.019 174.694 174.700 -0.043 0.000 1.039 44 T CA 1.530 63.611 62.100 -0.031 0.000 1.150 44 T CB -0.729 68.095 68.868 -0.073 0.000 0.864 44 T HN 0.322 nan 8.240 nan 0.000 0.427 45 P HA 0.151 nan 4.420 nan 0.000 0.249 45 P C 1.272 178.519 177.300 -0.089 0.000 1.241 45 P CA 0.345 63.343 63.100 -0.170 0.000 0.781 45 P CB -0.180 31.345 31.700 -0.290 0.000 1.088 46 M N 0.609 120.271 119.600 0.104 0.000 2.080 46 M HA -0.108 4.372 4.480 0.000 0.000 0.260 46 M C 2.084 178.415 176.300 0.053 0.000 1.068 46 M CA 2.520 57.913 55.300 0.156 0.000 1.109 46 M CB -2.159 30.531 32.600 0.150 0.000 1.342 46 M HN 0.128 nan 8.290 nan 0.000 0.405 47 T N -3.191 111.367 114.554 0.007 0.000 2.962 47 T HA -0.063 4.287 4.350 0.000 0.000 0.270 47 T C 1.705 176.381 174.700 -0.039 0.000 1.088 47 T CA 1.689 63.787 62.100 -0.004 0.000 1.127 47 T CB -0.726 68.142 68.868 0.000 0.000 0.883 47 T HN 0.280 nan 8.240 nan 0.000 0.493 48 T N 1.005 115.484 114.554 -0.124 0.000 2.777 48 T HA -0.002 4.348 4.350 0.000 0.000 0.266 48 T C 1.465 176.039 174.700 -0.211 0.000 1.040 48 T CA 1.200 63.181 62.100 -0.198 0.000 1.141 48 T CB -0.501 68.166 68.868 -0.334 0.000 0.868 48 T HN 0.422 nan 8.240 nan 0.000 0.444 49 Y N 1.785 122.003 120.300 -0.136 0.000 2.145 49 Y HA -0.059 4.491 4.550 0.000 0.000 0.286 49 Y C 2.490 178.353 175.900 -0.061 0.000 1.145 49 Y CA 0.648 58.630 58.100 -0.197 0.000 1.148 49 Y CB -0.515 37.812 38.460 -0.221 0.000 0.981 49 Y HN 0.135 nan 8.280 nan 0.000 0.507 50 K N 0.350 120.810 120.400 0.099 0.000 2.032 50 K HA -0.209 4.111 4.320 0.000 0.000 0.209 50 K C 2.220 178.852 176.600 0.054 0.000 1.048 50 K CA 1.527 57.842 56.287 0.048 0.000 0.927 50 K CB -0.338 32.173 32.500 0.018 0.000 0.712 50 K HN 0.249 nan 8.250 nan 0.000 0.441 51 A N 1.380 124.225 122.820 0.042 0.000 1.929 51 A HA -0.048 4.272 4.320 0.000 0.000 0.216 51 A C 2.172 179.811 177.584 0.091 0.000 1.176 51 A CA 0.916 52.982 52.037 0.048 0.000 0.628 51 A CB -0.473 18.543 19.000 0.026 0.000 0.816 51 A HN 0.342 nan 8.150 nan 0.000 0.444 52 L N -0.475 120.815 121.223 0.112 0.000 2.012 52 L HA -0.183 4.157 4.340 0.000 0.000 0.210 52 L C 2.558 179.631 176.870 0.339 0.000 1.073 52 L CA 1.248 56.225 54.840 0.229 0.000 0.748 52 L CB -0.451 41.734 42.059 0.211 0.000 0.891 52 L HN 0.260 nan 8.230 nan 0.000 0.431 53 V N -0.260 119.835 119.914 0.301 0.000 2.332 53 V HA -0.326 3.794 4.120 0.000 0.000 0.248 53 V C 2.353 178.584 176.094 0.229 0.000 1.055 53 V CA 1.900 64.376 62.300 0.292 0.000 1.038 53 V CB -0.441 31.482 31.823 0.168 0.000 0.651 53 V HN 0.462 nan 8.190 nan 0.000 0.450 54 E N -0.527 119.758 120.200 0.141 0.000 2.051 54 E HA -0.233 4.117 4.350 0.000 0.000 0.192 54 E C 2.275 178.930 176.600 0.092 0.000 0.991 54 E CA 1.633 58.085 56.400 0.086 0.000 0.799 54 E CB -0.195 29.536 29.700 0.051 0.000 0.748 54 E HN 0.536 nan 8.360 nan 0.000 0.449 55 M N -0.458 119.214 119.600 0.120 0.000 2.213 55 M HA -0.168 4.312 4.480 0.000 0.000 0.263 55 M C 2.275 178.645 176.300 0.117 0.000 1.062 55 M CA 1.318 56.675 55.300 0.094 0.000 1.105 55 M CB -0.331 32.324 32.600 0.092 0.000 1.385 55 M HN 0.199 nan 8.290 nan 0.000 0.417 56 H N 1.075 120.221 119.070 0.127 0.000 2.321 56 H HA -0.068 4.488 4.556 0.000 0.000 0.300 56 H C 1.728 177.100 175.328 0.074 0.000 1.087 56 H CA 1.826 57.953 56.048 0.131 0.000 1.319 56 H CB 0.075 30.009 29.762 0.285 0.000 1.379 56 H HN 0.212 nan 8.280 nan 0.000 0.501 57 K N -0.221 120.151 120.400 -0.046 0.000 2.211 57 K HA 0.043 4.363 4.320 0.000 0.000 0.203 57 K C 1.965 178.499 176.600 -0.111 0.000 1.050 57 K CA 0.795 57.002 56.287 -0.132 0.000 0.945 57 K CB 0.107 32.601 32.500 -0.011 0.000 0.732 57 K HN 0.344 nan 8.250 nan 0.000 0.451 58 A N 0.734 123.519 122.820 -0.058 0.000 2.238 58 A HA 0.186 4.506 4.320 0.000 0.000 0.208 58 A C 1.279 178.822 177.584 -0.067 0.000 1.177 58 A CA 0.694 52.702 52.037 -0.048 0.000 0.804 58 A CB -0.420 18.567 19.000 -0.021 0.000 0.823 58 A HN 0.399 nan 8.150 nan 0.000 0.482 59 G N -0.891 107.843 108.800 -0.110 0.000 2.160 59 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 59 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 59 G C 0.485 175.344 174.900 -0.069 0.000 1.022 59 G CA 0.592 45.628 45.100 -0.106 0.000 0.741 59 G HN 0.610 nan 8.290 nan 0.000 0.508 60 Q N -1.419 118.352 119.800 -0.049 0.000 2.356 60 Q HA 0.546 4.886 4.340 0.000 0.000 0.205 60 Q C 0.654 176.611 176.000 -0.073 0.000 0.901 60 Q CA 0.811 56.584 55.803 -0.050 0.000 0.938 60 Q CB 1.496 30.211 28.738 -0.038 0.000 1.081 60 Q HN 0.665 nan 8.270 nan 0.000 0.517 61 V N -0.660 119.216 119.914 -0.062 0.000 3.077 61 V HA 0.486 4.607 4.120 0.000 0.000 0.299 61 V C -1.872 174.139 176.094 -0.137 0.000 1.276 61 V CA -0.609 61.587 62.300 -0.174 0.000 0.993 61 V CB 2.481 34.139 31.823 -0.274 0.000 1.076 61 V HN -0.029 nan 8.190 nan 0.000 0.434 62 S N 3.975 119.497 115.700 -0.298 0.000 2.513 62 S HA 0.706 5.176 4.470 0.000 0.000 0.299 62 S C -0.486 173.807 174.600 -0.511 0.000 1.087 62 S CA -0.396 57.667 58.200 -0.228 0.000 1.012 62 S CB 1.356 64.507 63.200 -0.082 0.000 1.044 62 S HN 0.591 nan 8.310 nan 0.000 0.485 63 F N 2.633 122.520 119.950 -0.104 0.000 2.641 63 F HA 0.422 4.949 4.527 0.000 0.000 0.302 63 F C 1.763 177.480 175.800 -0.139 0.000 1.098 63 F CA -0.404 57.532 58.000 -0.106 0.000 1.318 63 F CB 0.180 39.085 39.000 -0.158 0.000 1.035 63 F HN 0.461 nan 8.300 nan 0.000 0.551 64 K N -0.093 120.242 120.400 -0.108 0.000 2.113 64 K HA -0.130 4.190 4.320 0.000 0.000 0.208 64 K C 0.863 177.204 176.600 -0.431 0.000 1.047 64 K CA 1.453 57.553 56.287 -0.311 0.000 0.928 64 K CB -0.286 31.910 32.500 -0.507 0.000 0.716 64 K HN 0.224 nan 8.250 nan 0.000 0.446 65 H N -1.069 118.038 119.070 0.061 0.000 2.481 65 H HA 0.273 4.829 4.556 0.000 0.000 0.273 65 H C -0.957 174.435 175.328 0.107 0.000 1.145 65 H CA -0.410 55.687 56.048 0.082 0.000 0.964 65 H CB -0.054 29.765 29.762 0.094 0.000 1.722 65 H HN -0.191 nan 8.280 nan 0.000 0.573 66 V N 1.768 121.789 119.914 0.178 0.000 2.398 66 V HA 0.239 4.359 4.120 0.000 0.000 0.286 66 V C 0.363 176.513 176.094 0.092 0.000 1.026 66 V CA -0.738 61.692 62.300 0.217 0.000 0.868 66 V CB 2.445 34.496 31.823 0.380 0.000 0.982 66 V HN 0.010 nan 8.190 nan 0.000 0.443 67 V N 4.494 124.401 119.914 -0.011 0.000 2.483 67 V HA 0.667 4.788 4.120 0.000 0.000 0.295 67 V C 0.326 176.307 176.094 -0.187 0.000 1.035 67 V CA -0.274 61.897 62.300 -0.215 0.000 0.896 67 V CB 2.217 33.720 31.823 -0.533 0.000 0.986 67 V HN 1.052 nan 8.190 nan 0.000 0.447 68 T N 1.333 115.730 114.554 -0.263 0.000 2.908 68 T HA 0.784 5.134 4.350 0.000 0.000 0.290 68 T C -1.085 173.377 174.700 -0.396 0.000 1.034 68 T CA -0.537 61.473 62.100 -0.149 0.000 1.010 68 T CB 1.610 70.540 68.868 0.102 0.000 1.068 68 T HN 0.189 nan 8.240 nan 0.000 0.481 69 F N 1.293 121.196 119.950 -0.078 0.000 2.507 69 F HA 0.499 5.026 4.527 0.000 0.000 0.328 69 F C 0.301 176.147 175.800 0.077 0.000 1.136 69 F CA -0.890 57.093 58.000 -0.028 0.000 0.930 69 F CB 2.039 40.913 39.000 -0.211 0.000 1.166 69 F HN 0.566 nan 8.300 nan 0.000 0.436 70 N N 2.284 121.249 118.700 0.441 0.000 2.508 70 N HA 0.374 5.114 4.740 0.000 0.000 0.285 70 N C 0.952 176.744 175.510 0.470 0.000 1.144 70 N CA -0.411 52.863 53.050 0.374 0.000 0.978 70 N CB 1.141 39.822 38.487 0.324 0.000 1.180 70 N HN 0.629 nan 8.380 nan 0.000 0.484 71 M N 0.096 119.944 119.600 0.413 0.000 2.229 71 M HA -0.061 4.419 4.480 0.000 0.000 0.264 71 M C -0.460 176.022 176.300 0.304 0.000 1.063 71 M CA 1.402 56.946 55.300 0.407 0.000 1.114 71 M CB -0.413 32.345 32.600 0.264 0.000 1.387 71 M HN 0.633 nan 8.290 nan 0.000 0.420 72 D N -2.021 118.557 120.400 0.298 0.000 2.692 72 D HA 0.550 5.190 4.640 0.000 0.000 0.290 72 D C -1.108 175.371 176.300 0.298 0.000 1.281 72 D CA -0.761 53.419 54.000 0.300 0.000 0.804 72 D CB 1.091 42.183 40.800 0.487 0.000 1.331 72 D HN -0.133 nan 8.370 nan 0.000 0.432 73 E N -1.467 118.760 120.200 0.045 0.000 2.380 73 E HA 0.395 4.745 4.350 0.000 0.000 0.281 73 E C -1.926 174.462 176.600 -0.354 0.000 0.999 73 E CA -0.626 55.658 56.400 -0.192 0.000 0.800 73 E CB 0.902 30.592 29.700 -0.017 0.000 1.228 73 E HN 0.368 nan 8.360 nan 0.000 0.436 74 Y N 0.999 121.083 120.300 -0.360 0.000 2.411 74 Y HA 0.296 4.847 4.550 0.000 0.000 0.333 74 Y C 0.436 176.239 175.900 -0.161 0.000 1.186 74 Y CA -0.215 57.716 58.100 -0.282 0.000 1.381 74 Y CB 0.786 39.100 38.460 -0.242 0.000 1.273 74 Y HN 0.248 nan 8.280 nan 0.000 0.546 75 V N 2.566 122.511 119.914 0.053 0.000 2.546 75 V HA 0.383 4.503 4.120 0.000 0.000 0.284 75 V C 0.881 176.974 176.094 -0.002 0.000 1.050 75 V CA 0.440 62.741 62.300 0.002 0.000 0.981 75 V CB 0.726 32.538 31.823 -0.018 0.000 0.990 75 V HN 1.047 nan 8.190 nan 0.000 0.474 76 G N 4.285 113.074 108.800 -0.019 0.000 2.168 76 G HA2 -0.211 3.750 3.960 0.000 0.000 0.263 76 G HA3 -0.211 3.750 3.960 0.000 0.000 0.263 76 G C 0.077 174.973 174.900 -0.006 0.000 0.977 76 G CA 0.245 45.331 45.100 -0.023 0.000 0.659 76 G HN 0.560 nan 8.290 nan 0.000 0.533 77 L N 1.265 122.497 121.223 0.016 0.000 2.292 77 L HA 0.428 4.768 4.340 0.000 0.000 0.284 77 L C -1.759 175.145 176.870 0.056 0.000 1.065 77 L CA -1.717 53.142 54.840 0.030 0.000 0.806 77 L CB 1.290 43.381 42.059 0.053 0.000 1.175 77 L HN -0.125 nan 8.230 nan 0.000 0.431 78 P HA 0.069 nan 4.420 nan 0.000 0.267 78 P C 0.208 177.561 177.300 0.088 0.000 1.205 78 P CA -0.062 63.078 63.100 0.067 0.000 0.765 78 P CB 0.564 32.315 31.700 0.085 0.000 0.828 79 K N 2.111 122.513 120.400 0.003 0.000 2.089 79 K HA -0.217 4.103 4.320 0.000 0.000 0.210 79 K C 1.407 178.049 176.600 0.069 0.000 1.048 79 K CA 1.414 57.665 56.287 -0.060 0.000 0.926 79 K CB -0.019 32.247 32.500 -0.389 0.000 0.714 79 K HN 0.548 nan 8.250 nan 0.000 0.448 80 E N 0.639 120.872 120.200 0.056 0.000 2.511 80 E HA -0.078 4.272 4.350 0.000 0.000 0.196 80 E C -0.156 176.545 176.600 0.167 0.000 1.066 80 E CA 0.025 56.512 56.400 0.145 0.000 0.871 80 E CB -0.133 29.610 29.700 0.072 0.000 0.863 80 E HN 0.311 nan 8.360 nan 0.000 0.520 81 H N 0.489 119.614 119.070 0.093 0.000 3.001 81 H HA -0.023 4.533 4.556 0.000 0.000 0.334 81 H C -1.698 173.690 175.328 0.100 0.000 1.034 81 H CA -1.001 55.086 56.048 0.065 0.000 1.420 81 H CB 1.243 31.030 29.762 0.042 0.000 1.405 81 H HN -0.122 nan 8.280 nan 0.000 0.593 82 P HA -0.104 nan 4.420 nan 0.000 0.226 82 P C 0.506 177.944 177.300 0.229 0.000 1.153 82 P CA 0.937 64.068 63.100 0.051 0.000 0.777 82 P CB 0.385 32.038 31.700 -0.078 0.000 0.794 83 E N -0.686 119.767 120.200 0.421 0.000 2.474 83 E HA 0.056 4.406 4.350 0.000 0.000 0.195 83 E C 0.692 177.572 176.600 0.467 0.000 1.039 83 E CA 0.135 56.770 56.400 0.392 0.000 0.881 83 E CB -0.394 29.403 29.700 0.162 0.000 0.970 83 E HN 0.274 nan 8.360 nan 0.000 0.486 84 S N -0.041 115.935 115.700 0.461 0.000 2.580 84 S HA 0.023 4.493 4.470 0.000 0.000 0.266 84 S C 0.963 175.885 174.600 0.536 0.000 1.354 84 S CA -0.341 58.122 58.200 0.438 0.000 1.008 84 S CB 0.477 63.912 63.200 0.392 0.000 0.898 84 S HN 0.020 nan 8.310 nan 0.000 0.555 85 Y N 0.406 120.864 120.300 0.264 0.000 2.337 85 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 85 Y C 2.184 178.257 175.900 0.289 0.000 1.123 85 Y CA 0.300 58.515 58.100 0.191 0.000 1.201 85 Y CB -1.623 36.869 38.460 0.054 0.000 1.011 85 Y HN 0.938 nan 8.280 nan 0.000 0.545 86 Y N 0.533 121.054 120.300 0.367 0.000 2.069 86 Y HA -0.349 4.201 4.550 0.000 0.000 0.278 86 Y C 2.523 178.668 175.900 0.408 0.000 1.175 86 Y CA 2.333 60.656 58.100 0.371 0.000 1.134 86 Y CB -0.537 38.105 38.460 0.303 0.000 0.965 86 Y HN -0.034 nan 8.280 nan 0.000 0.498 87 S N 0.313 116.256 115.700 0.404 0.000 2.368 87 S HA -0.176 4.294 4.470 0.000 0.000 0.224 87 S C 1.713 176.402 174.600 0.148 0.000 1.029 87 S CA 1.138 59.475 58.200 0.229 0.000 0.988 87 S CB -0.893 62.491 63.200 0.307 0.000 0.838 87 S HN 0.609 nan 8.310 nan 0.000 0.462 88 F N 2.444 122.448 119.950 0.090 0.000 2.065 88 F HA -0.206 4.321 4.527 0.000 0.000 0.298 88 F C 2.176 177.875 175.800 -0.168 0.000 1.112 88 F CA 1.602 59.594 58.000 -0.014 0.000 1.212 88 F CB -0.279 38.707 39.000 -0.023 0.000 0.975 88 F HN 0.102 nan 8.300 nan 0.000 0.476 89 M N -0.327 119.263 119.600 -0.018 0.000 2.175 89 M HA -0.193 4.287 4.480 0.000 0.000 0.264 89 M C 2.329 178.195 176.300 -0.722 0.000 1.063 89 M CA 1.574 56.596 55.300 -0.463 0.000 1.119 89 M CB -1.646 30.711 32.600 -0.406 0.000 1.377 89 M HN 0.307 nan 8.290 nan 0.000 0.415 90 H N -0.632 118.246 119.070 -0.319 0.000 2.299 90 H HA -0.081 4.475 4.556 0.000 0.000 0.302 90 H C 2.244 177.395 175.328 -0.296 0.000 1.078 90 H CA 1.720 57.619 56.048 -0.249 0.000 1.323 90 H CB -0.299 29.284 29.762 -0.299 0.000 1.381 90 H HN 0.348 nan 8.280 nan 0.000 0.498 91 R N 0.841 121.253 120.500 -0.146 0.000 2.105 91 R HA -0.101 4.240 4.340 0.000 0.000 0.239 91 R C 1.424 177.653 176.300 -0.119 0.000 1.135 91 R CA 1.521 57.545 56.100 -0.127 0.000 0.967 91 R CB 0.114 30.347 30.300 -0.112 0.000 0.861 91 R HN 0.255 nan 8.270 nan 0.000 0.442 92 N N -1.311 117.172 118.700 -0.361 0.000 2.325 92 N HA -0.022 4.718 4.740 0.000 0.000 0.182 92 N C 0.491 175.889 175.510 -0.186 0.000 1.088 92 N CA 0.683 53.511 53.050 -0.369 0.000 0.879 92 N CB 0.519 38.508 38.487 -0.830 0.000 0.983 92 N HN 0.212 nan 8.380 nan 0.000 0.471 93 F N -0.740 118.907 119.950 -0.506 0.000 1.806 93 F HA 0.225 4.752 4.527 0.000 0.000 0.245 93 F C 0.890 176.478 175.800 -0.354 0.000 1.158 93 F CA -0.256 57.449 58.000 -0.492 0.000 1.289 93 F CB -0.523 37.869 39.000 -1.014 0.000 1.718 93 F HN -0.312 nan 8.300 nan 0.000 0.480 94 F N 1.948 121.572 119.950 -0.544 0.000 2.216 94 F HA -0.072 4.455 4.527 0.000 0.000 0.300 94 F C 2.070 177.598 175.800 -0.453 0.000 1.085 94 F CA 1.399 59.010 58.000 -0.648 0.000 1.326 94 F CB -1.276 37.378 39.000 -0.577 0.000 1.027 94 F HN 0.019 nan 8.300 nan 0.000 0.497 95 D N -1.165 119.063 120.400 -0.287 0.000 2.311 95 D HA -0.145 4.495 4.640 0.000 0.000 0.212 95 D C 1.683 177.607 176.300 -0.626 0.000 0.972 95 D CA 1.209 54.926 54.000 -0.471 0.000 0.887 95 D CB -0.330 40.063 40.800 -0.680 0.000 0.915 95 D HN 0.426 nan 8.370 nan 0.000 0.497 96 H N -1.331 117.670 119.070 -0.116 0.000 2.755 96 H HA 0.225 4.782 4.556 0.000 0.000 0.273 96 H C 0.804 176.102 175.328 -0.049 0.000 1.055 96 H CA 0.002 56.020 56.048 -0.051 0.000 1.191 96 H CB 0.675 30.428 29.762 -0.014 0.000 1.536 96 H HN 0.019 nan 8.280 nan 0.000 0.529 97 V N -0.797 119.006 119.914 -0.185 0.000 3.164 97 V HA 0.327 4.447 4.120 0.000 0.000 0.313 97 V C 0.263 176.209 176.094 -0.246 0.000 1.188 97 V CA -0.961 61.118 62.300 -0.368 0.000 1.058 97 V CB 2.347 33.741 31.823 -0.715 0.000 1.110 97 V HN 0.039 nan 8.190 nan 0.000 0.453 98 D N 0.277 120.532 120.400 -0.241 0.000 2.561 98 D HA 0.232 4.872 4.640 0.000 0.000 0.232 98 D C 0.252 176.503 176.300 -0.080 0.000 1.198 98 D CA -0.101 53.862 54.000 -0.061 0.000 0.826 98 D CB 0.023 40.859 40.800 0.060 0.000 0.992 98 D HN 0.668 nan 8.370 nan 0.000 0.490 99 I N 1.370 121.856 120.570 -0.140 0.000 2.441 99 I HA 0.218 4.388 4.170 0.000 0.000 0.287 99 I C -2.166 173.854 176.117 -0.162 0.000 1.049 99 I CA -2.079 59.138 61.300 -0.139 0.000 1.381 99 I CB 1.176 39.046 38.000 -0.216 0.000 1.409 99 I HN -0.155 nan 8.210 nan 0.000 0.523 100 P HA 0.162 nan 4.420 nan 0.000 0.275 100 P C 0.092 177.311 177.300 -0.136 0.000 1.228 100 P CA -0.366 62.674 63.100 -0.100 0.000 0.786 100 P CB 1.258 32.928 31.700 -0.051 0.000 0.927 101 A N 3.170 125.928 122.820 -0.104 0.000 1.948 101 A HA -0.241 4.079 4.320 0.000 0.000 0.220 101 A C 1.821 179.353 177.584 -0.086 0.000 1.177 101 A CA 1.929 53.908 52.037 -0.097 0.000 0.636 101 A CB -1.149 17.828 19.000 -0.038 0.000 0.815 101 A HN 0.742 nan 8.150 nan 0.000 0.449 102 E N -0.705 119.465 120.200 -0.049 0.000 2.338 102 E HA -0.153 4.197 4.350 0.000 0.000 0.197 102 E C 0.850 177.428 176.600 -0.036 0.000 1.007 102 E CA 1.102 57.490 56.400 -0.019 0.000 0.849 102 E CB -0.380 29.330 29.700 0.016 0.000 0.774 102 E HN 0.498 nan 8.360 nan 0.000 0.506 103 N N 0.543 119.189 118.700 -0.088 0.000 2.412 103 N HA 0.169 4.909 4.740 0.000 0.000 0.184 103 N C -0.102 175.251 175.510 -0.262 0.000 1.101 103 N CA 0.350 53.319 53.050 -0.134 0.000 0.881 103 N CB 0.323 38.747 38.487 -0.105 0.000 0.969 103 N HN 0.236 nan 8.380 nan 0.000 0.459 104 I N 1.065 121.459 120.570 -0.293 0.000 2.331 104 I HA 0.186 4.356 4.170 0.000 0.000 0.292 104 I C -0.351 175.626 176.117 -0.233 0.000 0.998 104 I CA -0.444 60.626 61.300 -0.384 0.000 1.267 104 I CB 0.855 38.483 38.000 -0.619 0.000 1.386 104 I HN -0.104 nan 8.210 nan 0.000 0.476 105 N N 7.962 126.510 118.700 -0.253 0.000 2.354 105 N HA 0.632 5.372 4.740 0.000 0.000 0.287 105 N C -1.187 174.467 175.510 0.240 0.000 1.016 105 N CA -0.511 52.485 53.050 -0.090 0.000 0.871 105 N CB 2.861 41.019 38.487 -0.549 0.000 1.299 105 N HN 0.352 nan 8.380 nan 0.000 0.482 106 L N 1.669 123.107 121.223 0.358 0.000 2.422 106 L HA 0.493 4.833 4.340 0.000 0.000 0.264 106 L C -0.240 176.743 176.870 0.187 0.000 0.984 106 L CA -0.703 54.340 54.840 0.338 0.000 0.819 106 L CB 2.513 44.770 42.059 0.329 0.000 1.330 106 L HN 0.282 nan 8.230 nan 0.000 0.410 107 L N 2.425 123.590 121.223 -0.098 0.000 2.453 107 L HA 0.111 4.451 4.340 0.000 0.000 0.272 107 L C 0.364 177.206 176.870 -0.047 0.000 1.182 107 L CA 0.038 54.723 54.840 -0.259 0.000 0.858 107 L CB 0.244 42.080 42.059 -0.372 0.000 1.120 107 L HN 0.534 nan 8.230 nan 0.000 0.474 108 N N 2.165 120.848 118.700 -0.028 0.000 2.482 108 N HA 0.097 4.837 4.740 0.000 0.000 0.242 108 N C 0.892 176.388 175.510 -0.023 0.000 1.100 108 N CA 0.013 53.061 53.050 -0.004 0.000 0.946 108 N CB 1.426 39.919 38.487 0.010 0.000 1.227 108 N HN 0.683 nan 8.380 nan 0.000 0.508 109 G N 2.472 111.261 108.800 -0.018 0.000 2.625 109 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 109 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 109 G C 0.923 175.807 174.900 -0.026 0.000 1.132 109 G CA 0.143 45.228 45.100 -0.025 0.000 0.782 109 G HN 0.558 nan 8.290 nan 0.000 0.538 110 N N 0.510 119.196 118.700 -0.023 0.000 2.203 110 N HA 0.211 4.952 4.740 0.000 0.000 0.207 110 N C 0.919 176.412 175.510 -0.028 0.000 1.130 110 N CA 0.059 53.093 53.050 -0.027 0.000 0.861 110 N CB 0.815 39.288 38.487 -0.024 0.000 1.005 110 N HN 0.258 nan 8.380 nan 0.000 0.507 111 A N 2.401 125.206 122.820 -0.025 0.000 2.531 111 A HA 0.154 4.474 4.320 0.000 0.000 0.236 111 A C -0.654 176.913 177.584 -0.027 0.000 1.062 111 A CA -0.635 51.391 52.037 -0.019 0.000 0.760 111 A CB 0.357 19.351 19.000 -0.009 0.000 0.995 111 A HN 0.049 nan 8.150 nan 0.000 0.501 112 P HA -0.054 nan 4.420 nan 0.000 0.217 112 P C 0.037 177.320 177.300 -0.029 0.000 1.154 112 P CA 1.032 64.116 63.100 -0.026 0.000 0.841 112 P CB 0.110 31.799 31.700 -0.018 0.000 0.788 113 D N 0.083 120.472 120.400 -0.019 0.000 2.485 113 D HA 0.120 4.760 4.640 0.000 0.000 0.229 113 D C 1.389 177.679 176.300 -0.017 0.000 1.101 113 D CA -0.567 53.422 54.000 -0.018 0.000 0.906 113 D CB 0.193 40.988 40.800 -0.008 0.000 1.019 113 D HN -0.262 nan 8.370 nan 0.000 0.516 114 I N 2.267 122.817 120.570 -0.032 0.000 2.151 114 I HA -0.255 3.915 4.170 0.000 0.000 0.243 114 I C 1.442 177.551 176.117 -0.013 0.000 1.080 114 I CA 1.215 62.495 61.300 -0.033 0.000 1.339 114 I CB -0.602 37.363 38.000 -0.059 0.000 1.039 114 I HN 0.360 nan 8.210 nan 0.000 0.409 115 D N 0.805 121.199 120.400 -0.010 0.000 2.178 115 D HA -0.098 4.542 4.640 0.000 0.000 0.201 115 D C 2.252 178.564 176.300 0.019 0.000 0.980 115 D CA 1.404 55.408 54.000 0.006 0.000 0.842 115 D CB -0.100 40.703 40.800 0.004 0.000 0.948 115 D HN 0.341 nan 8.370 nan 0.000 0.472 116 A N 0.786 123.616 122.820 0.016 0.000 1.898 116 A HA -0.195 4.125 4.320 0.000 0.000 0.216 116 A C 2.133 179.745 177.584 0.046 0.000 1.181 116 A CA 1.776 53.830 52.037 0.028 0.000 0.620 116 A CB -0.528 18.484 19.000 0.020 0.000 0.819 116 A HN 0.144 nan 8.150 nan 0.000 0.442 117 E N 0.076 120.298 120.200 0.038 0.000 2.070 117 E HA -0.207 4.143 4.350 0.000 0.000 0.197 117 E C 1.883 178.534 176.600 0.084 0.000 1.004 117 E CA 2.090 58.522 56.400 0.053 0.000 0.805 117 E CB -0.925 28.785 29.700 0.017 0.000 0.744 117 E HN 0.565 nan 8.360 nan 0.000 0.451 118 C N 0.138 119.474 119.300 0.060 0.000 2.446 118 C HA 0.032 4.492 4.460 0.000 0.000 0.277 118 C C 2.726 177.794 174.990 0.130 0.000 1.275 118 C CA 0.877 59.947 59.018 0.087 0.000 1.727 118 C CB -1.010 26.761 27.740 0.052 0.000 2.010 118 C HN 0.470 nan 8.230 nan 0.000 0.486 119 R N 0.604 121.160 120.500 0.093 0.000 2.091 119 R HA -0.193 4.147 4.340 0.000 0.000 0.238 119 R C 2.305 178.669 176.300 0.107 0.000 1.136 119 R CA 1.682 57.834 56.100 0.086 0.000 0.959 119 R CB -0.239 30.095 30.300 0.057 0.000 0.856 119 R HN 0.651 nan 8.270 nan 0.000 0.437 120 Q N -1.298 118.577 119.800 0.126 0.000 2.119 120 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 120 Q C 1.766 177.890 176.000 0.207 0.000 0.972 120 Q CA 1.517 57.404 55.803 0.140 0.000 0.847 120 Q CB -0.200 28.618 28.738 0.133 0.000 0.903 120 Q HN 0.366 nan 8.270 nan 0.000 0.433 121 Y N 1.967 122.332 120.300 0.108 0.000 2.097 121 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 121 Y C 2.179 178.132 175.900 0.088 0.000 1.152 121 Y CA 1.564 59.757 58.100 0.155 0.000 1.136 121 Y CB 0.068 38.623 38.460 0.157 0.000 0.975 121 Y HN 0.076 nan 8.280 nan 0.000 0.498 122 E N -0.046 120.243 120.200 0.147 0.000 2.110 122 E HA -0.230 4.120 4.350 0.000 0.000 0.193 122 E C 2.082 178.668 176.600 -0.023 0.000 0.988 122 E CA 1.548 57.957 56.400 0.016 0.000 0.804 122 E CB -0.226 29.505 29.700 0.052 0.000 0.745 122 E HN 0.600 nan 8.360 nan 0.000 0.458 123 E N 0.806 121.025 120.200 0.030 0.000 2.110 123 E HA -0.113 4.237 4.350 0.000 0.000 0.193 123 E C 2.049 178.655 176.600 0.010 0.000 0.988 123 E CA 0.845 57.255 56.400 0.017 0.000 0.804 123 E CB 0.074 29.795 29.700 0.036 0.000 0.745 123 E HN 0.043 nan 8.360 nan 0.000 0.458 124 K N 0.236 120.666 120.400 0.050 0.000 2.057 124 K HA -0.141 4.179 4.320 0.000 0.000 0.207 124 K C 2.064 178.748 176.600 0.140 0.000 1.049 124 K CA 1.039 57.403 56.287 0.129 0.000 0.931 124 K CB -0.153 32.511 32.500 0.273 0.000 0.714 124 K HN 0.148 nan 8.250 nan 0.000 0.440 125 I N 0.712 121.168 120.570 -0.190 0.000 2.163 125 I HA -0.322 3.848 4.170 0.000 0.000 0.243 125 I C 2.308 178.364 176.117 -0.101 0.000 1.085 125 I CA 1.441 62.479 61.300 -0.437 0.000 1.347 125 I CB -0.206 37.351 38.000 -0.739 0.000 1.044 125 I HN 0.116 nan 8.210 nan 0.000 0.408 126 R N 0.561 121.009 120.500 -0.087 0.000 2.152 126 R HA -0.128 4.212 4.340 0.000 0.000 0.232 126 R C 2.477 178.766 176.300 -0.018 0.000 1.117 126 R CA 1.550 57.625 56.100 -0.040 0.000 0.981 126 R CB -0.473 29.806 30.300 -0.034 0.000 0.870 126 R HN 0.512 nan 8.270 nan 0.000 0.451 127 S N -0.169 115.513 115.700 -0.030 0.000 2.402 127 S HA -0.150 4.320 4.470 0.000 0.000 0.229 127 S C 1.612 176.131 174.600 -0.134 0.000 1.021 127 S CA 0.827 58.963 58.200 -0.106 0.000 0.974 127 S CB -0.315 62.774 63.200 -0.185 0.000 0.800 127 S HN 0.344 nan 8.310 nan 0.000 0.484 128 Y N 1.883 122.204 120.300 0.035 0.000 2.490 128 Y HA 0.383 4.933 4.550 0.000 0.000 0.285 128 Y C 2.325 178.233 175.900 0.012 0.000 1.117 128 Y CA 0.266 58.395 58.100 0.049 0.000 1.262 128 Y CB -0.065 38.448 38.460 0.089 0.000 1.043 128 Y HN 0.510 nan 8.280 nan 0.000 0.553 129 G N 0.191 109.054 108.800 0.105 0.000 2.953 129 G HA2 -0.191 3.769 3.960 0.000 0.000 0.201 129 G HA3 -0.191 3.769 3.960 0.000 0.000 0.201 129 G C 0.005 174.882 174.900 -0.039 0.000 1.501 129 G CA -0.055 45.066 45.100 0.035 0.000 1.094 129 G HN 0.361 nan 8.290 nan 0.000 0.555 130 K N -0.466 119.861 120.400 -0.122 0.000 2.597 130 K HA 0.693 5.013 4.320 0.000 0.000 0.282 130 K C -1.140 175.211 176.600 -0.416 0.000 0.975 130 K CA -1.130 55.021 56.287 -0.226 0.000 0.867 130 K CB 1.205 33.584 32.500 -0.201 0.000 1.465 130 K HN 0.304 nan 8.250 nan 0.000 0.417 131 I N 3.385 123.760 120.570 -0.325 0.000 2.416 131 I HA 0.077 4.247 4.170 0.000 0.000 0.288 131 I C 1.225 177.094 176.117 -0.413 0.000 1.051 131 I CA -0.646 60.443 61.300 -0.351 0.000 1.375 131 I CB 0.601 38.487 38.000 -0.191 0.000 1.407 131 I HN 0.634 nan 8.210 nan 0.000 0.516 132 H N 5.633 124.465 119.070 -0.398 0.000 2.436 132 H HA 0.142 4.698 4.556 0.000 0.000 0.294 132 H C -0.055 175.162 175.328 -0.185 0.000 1.048 132 H CA 0.797 56.593 56.048 -0.420 0.000 1.353 132 H CB 0.515 29.638 29.762 -1.065 0.000 1.414 132 H HN 0.300 nan 8.280 nan 0.000 0.536 133 L N 0.181 121.370 121.223 -0.056 0.000 2.528 133 L HA 0.298 4.639 4.340 0.000 0.000 0.267 133 L C -1.934 175.010 176.870 0.124 0.000 0.961 133 L CA -0.717 54.208 54.840 0.142 0.000 0.866 133 L CB 1.630 43.872 42.059 0.305 0.000 1.248 133 L HN -0.207 nan 8.230 nan 0.000 0.404 134 F N 5.878 125.859 119.950 0.052 0.000 2.402 134 F HA 0.596 5.123 4.527 0.000 0.000 0.355 134 F C -0.099 175.717 175.800 0.027 0.000 1.123 134 F CA -0.622 57.399 58.000 0.035 0.000 1.021 134 F CB 1.549 40.548 39.000 -0.002 0.000 1.160 134 F HN 0.578 nan 8.300 nan 0.000 0.451 135 M N 5.125 124.949 119.600 0.373 0.000 2.264 135 M HA 0.667 5.147 4.480 0.000 0.000 0.352 135 M C -0.217 176.216 176.300 0.222 0.000 1.173 135 M CA 0.091 55.517 55.300 0.210 0.000 1.075 135 M CB 0.814 33.463 32.600 0.081 0.000 1.621 135 M HN 0.721 nan 8.290 nan 0.000 0.457 136 G N 2.117 110.957 108.800 0.067 0.000 2.721 136 G HA2 0.730 4.690 3.960 0.000 0.000 0.296 136 G HA3 0.730 4.690 3.960 0.000 0.000 0.296 136 G C -1.254 173.600 174.900 -0.078 0.000 1.383 136 G CA -0.542 44.553 45.100 -0.008 0.000 0.788 136 G HN 0.914 nan 8.290 nan 0.000 0.500 137 G N -2.097 106.631 108.800 -0.121 0.000 3.075 137 G HA2 0.754 4.714 3.960 0.000 0.000 0.253 137 G HA3 0.754 4.714 3.960 0.000 0.000 0.253 137 G C -1.341 173.453 174.900 -0.176 0.000 1.353 137 G CA -0.369 44.646 45.100 -0.141 0.000 1.051 137 G HN 1.536 nan 8.290 nan 0.000 0.553 138 V N -0.909 118.890 119.914 -0.191 0.000 2.888 138 V HA 0.762 4.882 4.120 0.000 0.000 0.309 138 V C 0.539 176.446 176.094 -0.312 0.000 1.114 138 V CA 0.105 62.260 62.300 -0.240 0.000 0.940 138 V CB 1.680 33.415 31.823 -0.147 0.000 1.021 138 V HN 1.254 nan 8.190 nan 0.000 0.426 139 G N 3.035 111.486 108.800 -0.581 0.000 2.606 139 G HA2 0.189 4.149 3.960 0.000 0.000 0.252 139 G HA3 0.189 4.149 3.960 0.000 0.000 0.252 139 G C 0.571 175.355 174.900 -0.192 0.000 1.206 139 G CA -0.169 44.574 45.100 -0.595 0.000 0.861 139 G HN 0.813 nan 8.290 nan 0.000 0.561 140 N N 0.392 119.060 118.700 -0.054 0.000 2.205 140 N HA -0.107 4.633 4.740 0.000 0.000 0.186 140 N C 1.386 176.928 175.510 0.055 0.000 1.015 140 N CA 1.498 54.566 53.050 0.030 0.000 0.862 140 N CB 0.040 38.553 38.487 0.043 0.000 0.986 140 N HN 0.692 nan 8.380 nan 0.000 0.429 141 D N -1.608 118.759 120.400 -0.055 0.000 2.358 141 D HA 0.219 4.860 4.640 0.000 0.000 0.224 141 D C 1.099 177.124 176.300 -0.459 0.000 1.123 141 D CA 0.128 53.893 54.000 -0.392 0.000 0.833 141 D CB -0.375 40.203 40.800 -0.370 0.000 0.946 141 D HN 0.187 nan 8.370 nan 0.000 0.505 142 G N 0.906 109.682 108.800 -0.041 0.000 2.179 142 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 142 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 142 G C 0.388 175.268 174.900 -0.033 0.000 0.977 142 G CA 0.344 45.507 45.100 0.106 0.000 0.641 142 G HN 0.829 nan 8.290 nan 0.000 0.533 143 H N -0.096 118.908 119.070 -0.110 0.000 2.660 143 H HA 0.638 5.194 4.556 0.000 0.000 0.374 143 H C -0.097 175.171 175.328 -0.100 0.000 1.291 143 H CA -0.093 55.890 56.048 -0.109 0.000 1.437 143 H CB 1.112 30.798 29.762 -0.127 0.000 1.509 143 H HN 0.230 nan 8.280 nan 0.000 0.614 144 I N 1.144 121.718 120.570 0.007 0.000 2.465 144 I HA 0.385 4.555 4.170 0.000 0.000 0.291 144 I C 0.820 176.929 176.117 -0.013 0.000 1.014 144 I CA 0.042 61.287 61.300 -0.092 0.000 1.093 144 I CB 1.587 39.524 38.000 -0.105 0.000 1.267 144 I HN 1.057 nan 8.210 nan 0.000 0.431 145 A N 5.119 127.867 122.820 -0.119 0.000 5.483 145 A HA -0.318 4.002 4.320 0.000 0.000 0.309 145 A C 0.409 177.883 177.584 -0.184 0.000 1.898 145 A CA 1.717 53.657 52.037 -0.161 0.000 0.716 145 A CB -1.260 17.713 19.000 -0.046 0.000 1.309 145 A HN 0.657 nan 8.150 nan 0.000 0.380 146 F N 2.137 122.132 119.950 0.076 0.000 2.641 146 F HA 0.215 4.742 4.527 0.000 0.000 0.302 146 F C 1.172 176.961 175.800 -0.017 0.000 1.098 146 F CA 0.043 58.061 58.000 0.029 0.000 1.318 146 F CB -0.053 38.948 39.000 0.001 0.000 1.035 146 F HN 0.305 nan 8.300 nan 0.000 0.551 147 N N 1.627 120.406 118.700 0.131 0.000 2.479 147 N HA 0.029 4.769 4.740 0.000 0.000 0.257 147 N C 0.112 175.609 175.510 -0.022 0.000 1.232 147 N CA 0.269 53.354 53.050 0.058 0.000 0.920 147 N CB 0.859 39.373 38.487 0.045 0.000 1.105 147 N HN 0.340 nan 8.380 nan 0.000 0.444 148 E N 0.921 121.086 120.200 -0.058 0.000 2.280 148 E HA 0.313 4.663 4.350 0.000 0.000 0.261 148 E C -2.234 174.299 176.600 -0.112 0.000 1.088 148 E CA -1.907 54.414 56.400 -0.132 0.000 0.915 148 E CB 0.658 30.286 29.700 -0.120 0.000 1.141 148 E HN 0.270 nan 8.360 nan 0.000 0.433 149 P HA -0.056 nan 4.420 nan 0.000 0.265 149 P C -0.745 176.423 177.300 -0.220 0.000 1.187 149 P CA 0.900 63.881 63.100 -0.197 0.000 0.766 149 P CB 0.500 32.043 31.700 -0.261 0.000 0.820 150 A N 1.423 124.063 122.820 -0.299 0.000 2.887 150 A HA -0.201 4.119 4.320 0.000 0.000 0.257 150 A C 0.811 178.316 177.584 -0.133 0.000 1.372 150 A CA 0.857 52.628 52.037 -0.444 0.000 0.879 150 A CB -2.611 16.057 19.000 -0.553 0.000 1.082 150 A HN 0.452 nan 8.150 nan 0.000 0.703 151 S N 0.380 116.039 115.700 -0.068 0.000 2.568 151 S HA 0.370 4.840 4.470 0.000 0.000 0.282 151 S C 0.788 175.416 174.600 0.046 0.000 1.338 151 S CA 0.545 58.742 58.200 -0.006 0.000 1.045 151 S CB 1.021 64.222 63.200 0.001 0.000 0.873 151 S HN 1.459 nan 8.310 nan 0.000 0.516 152 S N 1.515 117.247 115.700 0.053 0.000 2.552 152 S HA 0.028 4.498 4.470 0.000 0.000 0.289 152 S C 1.003 175.635 174.600 0.053 0.000 1.304 152 S CA -0.661 57.576 58.200 0.063 0.000 1.063 152 S CB 0.021 63.249 63.200 0.046 0.000 0.848 152 S HN 0.515 nan 8.310 nan 0.000 0.499 153 L N 4.362 125.620 121.223 0.058 0.000 2.551 153 L HA 0.227 4.567 4.340 0.000 0.000 0.228 153 L C 2.024 178.916 176.870 0.037 0.000 1.153 153 L CA 1.377 56.245 54.840 0.048 0.000 0.851 153 L CB -1.205 40.886 42.059 0.053 0.000 0.959 153 L HN 0.849 nan 8.230 nan 0.000 0.451 154 A N -1.731 121.110 122.820 0.035 0.000 2.500 154 A HA 0.285 4.605 4.320 0.000 0.000 0.267 154 A C 1.080 178.681 177.584 0.029 0.000 1.290 154 A CA 0.012 52.066 52.037 0.029 0.000 0.928 154 A CB -0.401 18.615 19.000 0.026 0.000 1.066 154 A HN 0.323 nan 8.150 nan 0.000 0.516 155 S N 0.208 115.926 115.700 0.030 0.000 2.589 155 S HA 0.586 5.056 4.470 0.000 0.000 0.265 155 S C 0.233 174.854 174.600 0.035 0.000 1.342 155 S CA -0.362 57.857 58.200 0.032 0.000 1.005 155 S CB 1.128 64.347 63.200 0.031 0.000 0.909 155 S HN 0.416 nan 8.310 nan 0.000 0.555 156 R N -0.279 120.247 120.500 0.043 0.000 2.950 156 R HA 0.489 4.830 4.340 0.000 0.000 0.253 156 R C -0.401 175.942 176.300 0.072 0.000 1.168 156 R CA -0.824 55.309 56.100 0.055 0.000 1.014 156 R CB 0.555 30.886 30.300 0.051 0.000 1.228 156 R HN 0.746 nan 8.270 nan 0.000 0.487 157 T N 3.183 117.798 114.554 0.102 0.000 2.905 157 T HA 0.128 4.478 4.350 0.000 0.000 0.299 157 T C 0.495 175.243 174.700 0.079 0.000 1.024 157 T CA 0.565 62.737 62.100 0.120 0.000 1.151 157 T CB 0.041 69.025 68.868 0.194 0.000 0.987 157 T HN 0.510 nan 8.240 nan 0.000 0.535 158 R N 2.073 122.610 120.500 0.061 0.000 2.741 158 R HA 0.476 4.816 4.340 0.000 0.000 0.276 158 R C -1.552 174.764 176.300 0.027 0.000 1.028 158 R CA -1.025 55.099 56.100 0.040 0.000 0.865 158 R CB 0.926 31.250 30.300 0.040 0.000 1.268 158 R HN 0.544 nan 8.270 nan 0.000 0.475 159 I N 1.253 121.834 120.570 0.017 0.000 2.519 159 I HA 0.344 4.514 4.170 0.000 0.000 0.287 159 I C -0.801 175.338 176.117 0.035 0.000 1.047 159 I CA -0.479 60.831 61.300 0.016 0.000 1.381 159 I CB 0.790 38.797 38.000 0.012 0.000 1.417 159 I HN 0.493 nan 8.210 nan 0.000 0.540 160 K N 4.427 124.838 120.400 0.017 0.000 2.426 160 K HA 0.396 4.716 4.320 0.000 0.000 0.251 160 K C -1.069 175.492 176.600 -0.066 0.000 0.941 160 K CA -0.701 55.577 56.287 -0.015 0.000 0.808 160 K CB 2.051 34.528 32.500 -0.038 0.000 1.265 160 K HN 0.476 nan 8.250 nan 0.000 0.432 161 T N 2.886 117.360 114.554 -0.134 0.000 2.723 161 T HA 0.341 4.691 4.350 0.000 0.000 0.297 161 T C 0.741 175.281 174.700 -0.265 0.000 0.925 161 T CA -0.533 61.353 62.100 -0.357 0.000 1.030 161 T CB 0.006 68.671 68.868 -0.338 0.000 0.905 161 T HN 0.218 nan 8.240 nan 0.000 0.502 162 L N 3.374 124.424 121.223 -0.288 0.000 2.483 162 L HA 0.213 4.554 4.340 0.000 0.000 0.275 162 L C 1.560 178.383 176.870 -0.078 0.000 1.220 162 L CA -0.469 54.285 54.840 -0.143 0.000 0.833 162 L CB -0.022 41.964 42.059 -0.122 0.000 1.102 162 L HN 0.654 nan 8.230 nan 0.000 0.490 163 T N -3.098 111.453 114.554 -0.005 0.000 2.909 163 T HA 0.093 4.443 4.350 0.000 0.000 0.289 163 T C 1.026 175.768 174.700 0.069 0.000 1.005 163 T CA -0.496 61.606 62.100 0.003 0.000 1.084 163 T CB 1.114 69.972 68.868 -0.017 0.000 0.975 163 T HN 0.563 nan 8.240 nan 0.000 0.509 164 H N 1.651 120.692 119.070 -0.048 0.000 2.321 164 H HA -0.118 4.438 4.556 0.000 0.000 0.295 164 H C 1.470 176.795 175.328 -0.005 0.000 1.102 164 H CA 2.665 58.693 56.048 -0.033 0.000 1.266 164 H CB -0.514 29.227 29.762 -0.035 0.000 1.363 164 H HN 0.826 nan 8.280 nan 0.000 0.492 165 D N -1.430 119.011 120.400 0.068 0.000 2.190 165 D HA -0.133 4.507 4.640 0.000 0.000 0.200 165 D C 1.976 178.298 176.300 0.037 0.000 0.992 165 D CA 1.872 55.883 54.000 0.019 0.000 0.854 165 D CB -0.386 40.432 40.800 0.030 0.000 0.936 165 D HN 0.444 nan 8.370 nan 0.000 0.462 166 T N 0.358 114.952 114.554 0.068 0.000 2.894 166 T HA 0.005 4.355 4.350 0.000 0.000 0.258 166 T C 1.852 176.627 174.700 0.126 0.000 1.043 166 T CA 0.378 62.556 62.100 0.129 0.000 1.141 166 T CB 0.164 69.157 68.868 0.208 0.000 0.873 166 T HN 0.117 nan 8.240 nan 0.000 0.449 167 R N 1.138 121.674 120.500 0.060 0.000 2.073 167 R HA 0.011 4.351 4.340 0.000 0.000 0.234 167 R C 2.471 178.770 176.300 -0.001 0.000 1.134 167 R CA 0.787 56.896 56.100 0.015 0.000 0.952 167 R CB -1.514 28.764 30.300 -0.037 0.000 0.850 167 R HN 0.256 nan 8.270 nan 0.000 0.433 168 V N 2.033 121.897 119.914 -0.084 0.000 2.231 168 V HA -0.286 3.834 4.120 0.000 0.000 0.250 168 V C 2.416 178.514 176.094 0.007 0.000 1.058 168 V CA 2.310 64.547 62.300 -0.105 0.000 1.022 168 V CB -0.871 30.840 31.823 -0.187 0.000 0.640 168 V HN 0.478 nan 8.190 nan 0.000 0.445 169 A N -0.812 122.040 122.820 0.052 0.000 2.248 169 A HA -0.076 4.244 4.320 0.000 0.000 0.210 169 A C 1.644 179.366 177.584 0.230 0.000 1.174 169 A CA 1.378 53.482 52.037 0.112 0.000 0.750 169 A CB -0.458 18.608 19.000 0.108 0.000 0.780 169 A HN 0.632 nan 8.150 nan 0.000 0.478 170 N N -1.366 117.491 118.700 0.262 0.000 2.168 170 N HA -0.000 4.740 4.740 0.000 0.000 0.216 170 N C 1.384 177.170 175.510 0.460 0.000 1.259 170 N CA 0.877 54.225 53.050 0.498 0.000 0.902 170 N CB 0.215 38.985 38.487 0.472 0.000 1.079 170 N HN 0.352 nan 8.380 nan 0.000 0.507 171 S N 1.341 117.172 115.700 0.219 0.000 2.420 171 S HA -0.265 4.205 4.470 0.000 0.000 0.237 171 S C 1.875 176.582 174.600 0.178 0.000 1.023 171 S CA 1.223 59.525 58.200 0.170 0.000 0.991 171 S CB -0.270 62.964 63.200 0.057 0.000 0.792 171 S HN 0.510 nan 8.310 nan 0.000 0.488 172 R N 1.522 122.060 120.500 0.065 0.000 2.091 172 R HA -0.065 4.275 4.340 0.000 0.000 0.238 172 R C 1.639 177.843 176.300 -0.161 0.000 1.136 172 R CA 1.840 57.859 56.100 -0.135 0.000 0.959 172 R CB -1.249 28.839 30.300 -0.354 0.000 0.856 172 R HN 0.436 nan 8.270 nan 0.000 0.437 173 F N 0.020 120.089 119.950 0.198 0.000 2.186 173 F HA 0.091 4.618 4.527 0.000 0.000 0.299 173 F C 0.834 176.709 175.800 0.125 0.000 1.090 173 F CA 0.367 58.474 58.000 0.177 0.000 1.307 173 F CB -0.313 38.842 39.000 0.257 0.000 1.019 173 F HN -0.115 nan 8.300 nan 0.000 0.489 174 F N 1.680 121.770 119.950 0.233 0.000 2.640 174 F HA 0.117 4.644 4.527 0.000 0.000 0.354 174 F C 0.445 176.297 175.800 0.087 0.000 1.213 174 F CA -1.094 56.987 58.000 0.136 0.000 1.314 174 F CB -1.372 37.650 39.000 0.037 0.000 1.679 174 F HN -0.180 nan 8.300 nan 0.000 0.622 175 D N 2.566 123.049 120.400 0.139 0.000 8.139 175 D HA -0.290 4.350 4.640 0.000 0.000 0.164 175 D C 0.448 176.790 176.300 0.070 0.000 1.327 175 D CA 0.884 54.927 54.000 0.071 0.000 0.890 175 D CB -0.714 40.110 40.800 0.040 0.000 1.703 175 D HN 0.675 nan 8.370 nan 0.000 0.970 176 N N 0.868 119.602 118.700 0.055 0.000 2.696 176 N HA -0.274 4.466 4.740 0.000 0.000 0.249 176 N C -0.828 174.710 175.510 0.047 0.000 1.090 176 N CA 0.956 54.023 53.050 0.028 0.000 0.716 176 N CB -0.506 37.977 38.487 -0.007 0.000 1.020 176 N HN 0.432 nan 8.380 nan 0.000 0.548 177 D N -0.030 120.423 120.400 0.088 0.000 2.408 177 D HA 0.232 4.873 4.640 0.000 0.000 0.261 177 D C -0.328 176.011 176.300 0.065 0.000 1.190 177 D CA -0.828 53.217 54.000 0.076 0.000 0.910 177 D CB 0.650 41.507 40.800 0.096 0.000 1.097 177 D HN 0.057 nan 8.370 nan 0.000 0.522 178 V N 3.245 123.172 119.914 0.022 0.000 1.935 178 V HA 0.294 4.414 4.120 0.000 0.000 0.262 178 V C 0.686 176.769 176.094 -0.019 0.000 1.726 178 V CA -0.148 62.142 62.300 -0.016 0.000 1.656 178 V CB -0.971 30.825 31.823 -0.045 0.000 1.532 178 V HN 0.509 nan 8.190 nan 0.000 0.509 179 N N 0.667 119.351 118.700 -0.027 0.000 1.862 179 N HA 0.005 4.745 4.740 0.000 0.000 0.235 179 N C 1.400 176.876 175.510 -0.055 0.000 1.398 179 N CA -0.084 52.950 53.050 -0.027 0.000 0.779 179 N CB 0.717 39.205 38.487 0.002 0.000 1.086 179 N HN 0.360 nan 8.380 nan 0.000 0.490 180 Q N 0.879 120.641 119.800 -0.063 0.000 2.394 180 Q HA 0.259 4.599 4.340 0.000 0.000 0.218 180 Q C 0.087 175.802 176.000 -0.475 0.000 0.907 180 Q CA 0.279 56.038 55.803 -0.072 0.000 0.919 180 Q CB 0.523 29.371 28.738 0.182 0.000 1.051 180 Q HN 0.022 nan 8.270 nan 0.000 0.538 181 V N 4.404 123.896 119.914 -0.703 0.000 2.621 181 V HA -0.076 4.044 4.120 0.000 0.000 0.300 181 V C -2.058 173.535 176.094 -0.836 0.000 1.031 181 V CA -0.415 61.179 62.300 -1.175 0.000 1.210 181 V CB -0.729 30.773 31.823 -0.535 0.000 0.864 181 V HN 0.161 nan 8.190 nan 0.000 0.477 182 P HA 0.077 nan 4.420 nan 0.000 0.267 182 P C 0.400 177.533 177.300 -0.278 0.000 1.201 182 P CA -0.150 62.653 63.100 -0.494 0.000 0.775 182 P CB 0.592 32.003 31.700 -0.481 0.000 0.854 183 K N 0.929 121.261 120.400 -0.113 0.000 2.305 183 K HA 0.086 4.407 4.320 0.000 0.000 0.199 183 K C 0.128 176.506 176.600 -0.370 0.000 1.047 183 K CA 0.895 57.052 56.287 -0.217 0.000 0.976 183 K CB -0.190 32.195 32.500 -0.192 0.000 0.765 183 K HN 0.522 nan 8.250 nan 0.000 0.474 184 Y N -1.308 118.902 120.300 -0.149 0.000 2.602 184 Y HA 0.666 5.217 4.550 0.000 0.000 0.342 184 Y C -0.312 175.463 175.900 -0.209 0.000 1.029 184 Y CA -1.567 56.432 58.100 -0.169 0.000 1.080 184 Y CB 2.118 40.501 38.460 -0.129 0.000 1.284 184 Y HN -0.190 nan 8.280 nan 0.000 0.485 185 A N 1.191 123.917 122.820 -0.156 0.000 2.556 185 A HA 0.766 5.086 4.320 0.000 0.000 0.294 185 A C -2.225 175.237 177.584 -0.203 0.000 1.091 185 A CA -0.665 51.174 52.037 -0.331 0.000 0.704 185 A CB 1.388 19.806 19.000 -0.971 0.000 1.300 185 A HN 0.509 nan 8.150 nan 0.000 0.406 186 L N 0.914 122.050 121.223 -0.145 0.000 2.307 186 L HA 0.787 5.127 4.340 0.000 0.000 0.282 186 L C 0.582 177.464 176.870 0.020 0.000 1.051 186 L CA 0.374 55.176 54.840 -0.063 0.000 0.804 186 L CB 1.436 43.448 42.059 -0.079 0.000 1.197 186 L HN 0.828 nan 8.230 nan 0.000 0.431 187 T N 2.435 117.037 114.554 0.082 0.000 2.933 187 T HA 0.569 4.919 4.350 0.000 0.000 0.305 187 T C -0.506 174.284 174.700 0.152 0.000 1.092 187 T CA -0.569 61.644 62.100 0.188 0.000 1.008 187 T CB 1.114 70.174 68.868 0.319 0.000 1.102 187 T HN 0.465 nan 8.240 nan 0.000 0.469 188 V N 2.814 122.843 119.914 0.192 0.000 3.139 188 V HA 0.738 4.858 4.120 0.000 0.000 0.307 188 V C 1.032 177.189 176.094 0.106 0.000 1.095 188 V CA 0.156 62.572 62.300 0.193 0.000 1.160 188 V CB -0.100 31.883 31.823 0.267 0.000 1.003 188 V HN 1.036 nan 8.190 nan 0.000 0.489 189 G N 0.799 109.648 108.800 0.082 0.000 2.522 189 G HA2 0.439 4.400 3.960 0.000 0.000 0.304 189 G HA3 0.439 4.400 3.960 0.000 0.000 0.304 189 G C 0.646 175.545 174.900 -0.003 0.000 1.210 189 G CA -0.190 44.936 45.100 0.043 0.000 0.960 189 G HN 0.890 nan 8.290 nan 0.000 0.497 190 V N 1.065 120.977 119.914 -0.004 0.000 2.427 190 V HA -0.069 4.051 4.120 0.000 0.000 0.248 190 V C 3.018 179.100 176.094 -0.020 0.000 1.051 190 V CA 2.315 64.598 62.300 -0.027 0.000 1.048 190 V CB -0.919 30.902 31.823 -0.003 0.000 0.666 190 V HN 0.828 nan 8.190 nan 0.000 0.456 191 G N 0.120 108.925 108.800 0.007 0.000 2.418 191 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 191 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 191 G C 1.672 176.582 174.900 0.016 0.000 1.158 191 G CA 1.557 46.669 45.100 0.019 0.000 0.771 191 G HN 0.484 nan 8.290 nan 0.000 0.545 192 T N 1.391 115.954 114.554 0.015 0.000 2.684 192 T HA -0.112 4.238 4.350 0.000 0.000 0.267 192 T C 2.185 176.892 174.700 0.012 0.000 1.036 192 T CA 1.003 63.123 62.100 0.033 0.000 1.148 192 T CB -0.243 68.671 68.868 0.076 0.000 0.863 192 T HN 0.107 nan 8.240 nan 0.000 0.436 193 L N 0.655 121.801 121.223 -0.128 0.000 2.027 193 L HA 0.029 4.369 4.340 0.000 0.000 0.206 193 L C 2.316 179.129 176.870 -0.094 0.000 1.074 193 L CA 1.658 56.310 54.840 -0.313 0.000 0.745 193 L CB -0.619 41.166 42.059 -0.456 0.000 0.898 193 L HN 0.328 nan 8.230 nan 0.000 0.433 194 L N -0.314 120.900 121.223 -0.015 0.000 2.275 194 L HA -0.202 4.139 4.340 0.000 0.000 0.215 194 L C 1.856 178.848 176.870 0.203 0.000 1.119 194 L CA 0.703 55.621 54.840 0.131 0.000 0.790 194 L CB -0.527 41.611 42.059 0.130 0.000 0.919 194 L HN 0.252 nan 8.230 nan 0.000 0.443 195 D N 0.577 121.043 120.400 0.110 0.000 2.348 195 D HA 0.016 4.656 4.640 0.000 0.000 0.216 195 D C 1.088 177.459 176.300 0.120 0.000 0.970 195 D CA 0.440 54.494 54.000 0.090 0.000 0.889 195 D CB -0.009 40.813 40.800 0.038 0.000 0.912 195 D HN 0.247 nan 8.370 nan 0.000 0.524 196 A N 0.530 123.459 122.820 0.181 0.000 2.425 196 A HA 0.027 4.347 4.320 0.000 0.000 0.242 196 A C 1.451 179.175 177.584 0.233 0.000 1.077 196 A CA -0.165 51.975 52.037 0.173 0.000 0.781 196 A CB 0.464 19.609 19.000 0.241 0.000 1.020 196 A HN 0.071 nan 8.150 nan 0.000 0.494 197 E N -0.066 120.219 120.200 0.143 0.000 2.106 197 E HA -0.105 4.245 4.350 0.000 0.000 0.192 197 E C 0.496 177.272 176.600 0.293 0.000 0.984 197 E CA 1.336 57.840 56.400 0.173 0.000 0.806 197 E CB 0.141 29.922 29.700 0.136 0.000 0.750 197 E HN 0.726 nan 8.360 nan 0.000 0.458 198 E N -0.563 119.799 120.200 0.269 0.000 2.331 198 E HA 0.344 4.694 4.350 0.000 0.000 0.275 198 E C -1.835 174.852 176.600 0.145 0.000 0.895 198 E CA -0.677 55.881 56.400 0.262 0.000 0.753 198 E CB 2.218 32.080 29.700 0.270 0.000 1.216 198 E HN -0.104 nan 8.360 nan 0.000 0.434 199 V N 4.935 124.850 119.914 0.002 0.000 2.487 199 V HA 0.430 4.550 4.120 0.000 0.000 0.298 199 V C -0.330 175.764 176.094 -0.000 0.000 1.028 199 V CA -0.639 61.622 62.300 -0.065 0.000 0.860 199 V CB 1.565 33.189 31.823 -0.332 0.000 0.991 199 V HN 0.789 nan 8.190 nan 0.000 0.427 200 M N 6.621 126.255 119.600 0.058 0.000 2.134 200 M HA 0.593 5.073 4.480 0.000 0.000 0.310 200 M C -1.760 174.542 176.300 0.003 0.000 0.966 200 M CA -0.445 54.883 55.300 0.046 0.000 0.922 200 M CB 1.002 33.682 32.600 0.134 0.000 1.537 200 M HN 0.418 nan 8.290 nan 0.000 0.424 201 I N 5.698 126.237 120.570 -0.052 0.000 2.354 201 I HA 0.320 4.490 4.170 0.000 0.000 0.292 201 I C -0.673 175.392 176.117 -0.087 0.000 0.989 201 I CA -0.808 60.446 61.300 -0.076 0.000 1.188 201 I CB 1.312 39.252 38.000 -0.100 0.000 1.342 201 I HN 0.605 nan 8.210 nan 0.000 0.457 202 L N 7.421 128.594 121.223 -0.083 0.000 2.290 202 L HA 0.350 4.690 4.340 0.000 0.000 0.284 202 L C 0.077 176.890 176.870 -0.095 0.000 1.078 202 L CA -0.275 54.512 54.840 -0.087 0.000 0.815 202 L CB 1.171 43.179 42.059 -0.085 0.000 1.162 202 L HN 0.213 nan 8.230 nan 0.000 0.435 203 V N 6.023 125.878 119.914 -0.098 0.000 2.380 203 V HA 0.483 4.603 4.120 0.000 0.000 0.286 203 V C -0.141 175.908 176.094 -0.075 0.000 1.015 203 V CA -0.542 61.704 62.300 -0.090 0.000 0.834 203 V CB 1.574 33.336 31.823 -0.101 0.000 1.009 203 V HN 0.473 nan 8.190 nan 0.000 0.428 204 L N 4.216 125.404 121.223 -0.058 0.000 2.356 204 L HA 0.957 5.297 4.340 0.000 0.000 0.277 204 L C 0.471 177.323 176.870 -0.029 0.000 0.996 204 L CA -0.452 54.363 54.840 -0.042 0.000 0.822 204 L CB 1.964 44.004 42.059 -0.033 0.000 1.256 204 L HN 0.883 nan 8.230 nan 0.000 0.413 205 G N 1.106 109.892 108.800 -0.024 0.000 2.784 205 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 205 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 205 G C 0.434 175.327 174.900 -0.012 0.000 1.156 205 G CA -0.176 44.917 45.100 -0.013 0.000 0.757 205 G HN 0.825 nan 8.290 nan 0.000 0.642 206 S N 0.275 115.971 115.700 -0.006 0.000 2.474 206 S HA -0.172 4.298 4.470 0.000 0.000 0.235 206 S C 2.071 176.674 174.600 0.005 0.000 0.997 206 S CA 1.699 59.897 58.200 -0.004 0.000 0.949 206 S CB -0.086 63.114 63.200 -0.001 0.000 0.766 206 S HN 1.372 nan 8.310 nan 0.000 0.517 207 Q N 1.088 120.894 119.800 0.009 0.000 2.364 207 Q HA -0.035 4.305 4.340 0.000 0.000 0.207 207 Q C 0.817 176.832 176.000 0.025 0.000 0.970 207 Q CA 0.945 56.761 55.803 0.020 0.000 0.888 207 Q CB -0.338 28.412 28.738 0.020 0.000 0.951 207 Q HN 0.415 nan 8.270 nan 0.000 0.469 208 K N 0.258 120.663 120.400 0.009 0.000 2.374 208 K HA 0.286 4.606 4.320 0.000 0.000 0.196 208 K C 1.644 178.248 176.600 0.006 0.000 1.023 208 K CA 0.610 56.901 56.287 0.008 0.000 1.103 208 K CB 0.367 32.853 32.500 -0.023 0.000 0.848 208 K HN 0.260 nan 8.250 nan 0.000 0.528 209 A N 1.374 124.195 122.820 0.002 0.000 1.902 209 A HA -0.092 4.228 4.320 0.000 0.000 0.217 209 A C 2.154 179.717 177.584 -0.034 0.000 1.181 209 A CA 1.101 53.126 52.037 -0.020 0.000 0.623 209 A CB -0.480 18.510 19.000 -0.017 0.000 0.818 209 A HN 0.202 nan 8.150 nan 0.000 0.443 210 L N -0.934 120.287 121.223 -0.003 0.000 2.093 210 L HA -0.152 4.189 4.340 0.000 0.000 0.208 210 L C 3.059 179.838 176.870 -0.152 0.000 1.085 210 L CA 0.888 55.682 54.840 -0.076 0.000 0.755 210 L CB -0.440 41.641 42.059 0.036 0.000 0.904 210 L HN 0.441 nan 8.230 nan 0.000 0.435 211 A N -0.222 122.650 122.820 0.086 0.000 1.930 211 A HA -0.183 4.137 4.320 0.000 0.000 0.217 211 A C 2.287 179.859 177.584 -0.021 0.000 1.175 211 A CA 1.235 53.359 52.037 0.145 0.000 0.627 211 A CB -0.617 18.498 19.000 0.191 0.000 0.815 211 A HN 0.353 nan 8.150 nan 0.000 0.443 212 L N -0.803 120.388 121.223 -0.053 0.000 2.046 212 L HA -0.202 4.138 4.340 0.000 0.000 0.208 212 L C 2.876 179.678 176.870 -0.115 0.000 1.077 212 L CA 1.905 56.693 54.840 -0.087 0.000 0.747 212 L CB -0.389 41.617 42.059 -0.089 0.000 0.896 212 L HN 0.537 nan 8.230 nan 0.000 0.432 213 Q N -0.134 119.584 119.800 -0.136 0.000 2.084 213 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 213 Q C 2.081 177.957 176.000 -0.207 0.000 0.978 213 Q CA 1.899 57.607 55.803 -0.158 0.000 0.844 213 Q CB -0.016 28.619 28.738 -0.171 0.000 0.898 213 Q HN 0.583 nan 8.270 nan 0.000 0.426 214 A N 0.510 123.141 122.820 -0.314 0.000 1.930 214 A HA -0.046 4.274 4.320 0.000 0.000 0.217 214 A C 2.262 179.757 177.584 -0.149 0.000 1.175 214 A CA 1.712 53.535 52.037 -0.357 0.000 0.627 214 A CB -0.643 17.988 19.000 -0.614 0.000 0.815 214 A HN 0.472 nan 8.150 nan 0.000 0.443 215 A N -0.863 121.900 122.820 -0.094 0.000 1.898 215 A HA 0.085 4.405 4.320 0.000 0.000 0.216 215 A C 2.164 179.713 177.584 -0.059 0.000 1.181 215 A CA 1.905 53.910 52.037 -0.054 0.000 0.620 215 A CB -0.567 18.398 19.000 -0.059 0.000 0.819 215 A HN 0.377 nan 8.150 nan 0.000 0.442 216 V N -1.100 118.767 119.914 -0.078 0.000 2.581 216 V HA -0.013 4.107 4.120 0.000 0.000 0.240 216 V C 2.078 178.169 176.094 -0.005 0.000 1.054 216 V CA 1.683 63.951 62.300 -0.053 0.000 1.076 216 V CB -0.299 31.462 31.823 -0.102 0.000 0.748 216 V HN 0.583 nan 8.190 nan 0.000 0.474 217 E N -0.116 120.064 120.200 -0.035 0.000 2.413 217 E HA 0.220 4.570 4.350 0.000 0.000 0.203 217 E C 1.276 177.843 176.600 -0.055 0.000 0.957 217 E CA 0.358 56.742 56.400 -0.026 0.000 0.950 217 E CB 0.428 30.108 29.700 -0.034 0.000 0.957 217 E HN 0.573 nan 8.360 nan 0.000 0.497 218 G N 0.322 109.067 108.800 -0.091 0.000 2.621 218 G HA2 0.191 4.151 3.960 0.000 0.000 0.271 218 G HA3 0.191 4.151 3.960 0.000 0.000 0.271 218 G C -0.033 174.833 174.900 -0.057 0.000 1.236 218 G CA -0.596 44.441 45.100 -0.104 0.000 0.958 218 G HN 0.149 nan 8.290 nan 0.000 0.512 219 C N -1.538 117.735 119.300 -0.044 0.000 2.347 219 C HA 0.470 4.930 4.460 0.000 0.000 0.366 219 C C 0.741 175.738 174.990 0.012 0.000 1.241 219 C CA -0.633 58.378 59.018 -0.012 0.000 2.360 219 C CB 1.186 28.923 27.740 -0.005 0.000 2.290 219 C HN 0.456 nan 8.230 nan 0.000 0.587 220 V N 3.432 123.362 119.914 0.027 0.000 2.485 220 V HA 0.217 4.337 4.120 0.000 0.000 0.287 220 V C 0.058 176.196 176.094 0.074 0.000 1.022 220 V CA 0.641 62.971 62.300 0.050 0.000 1.067 220 V CB -0.375 31.472 31.823 0.041 0.000 0.967 220 V HN 1.080 nan 8.190 nan 0.000 0.479 221 N N 1.393 120.169 118.700 0.125 0.000 2.446 221 N HA 0.264 5.004 4.740 0.000 0.000 0.272 221 N C 0.262 175.936 175.510 0.274 0.000 1.127 221 N CA -0.606 52.554 53.050 0.183 0.000 0.896 221 N CB 0.899 39.510 38.487 0.208 0.000 1.658 221 N HN 0.684 nan 8.380 nan 0.000 0.483 222 H N 0.728 119.847 119.070 0.082 0.000 2.546 222 H HA 0.137 4.693 4.556 0.000 0.000 0.277 222 H C 0.674 176.034 175.328 0.054 0.000 1.004 222 H CA 0.103 56.188 56.048 0.062 0.000 1.231 222 H CB 0.163 29.947 29.762 0.036 0.000 1.382 222 H HN 0.355 nan 8.280 nan 0.000 0.580 223 M N 0.160 119.814 119.600 0.089 0.000 2.349 223 M HA -0.034 4.446 4.480 0.000 0.000 0.266 223 M C -0.289 175.895 176.300 -0.194 0.000 1.076 223 M CA 0.652 55.863 55.300 -0.148 0.000 1.126 223 M CB -0.439 32.130 32.600 -0.053 0.000 1.392 223 M HN 0.408 nan 8.290 nan 0.000 0.440 224 W N 0.772 122.076 121.300 0.007 0.000 2.296 224 W HA 0.283 4.943 4.660 0.000 0.000 0.333 224 W C 1.275 177.799 176.519 0.008 0.000 0.931 224 W CA -0.378 56.970 57.345 0.005 0.000 1.538 224 W CB -0.056 29.407 29.460 0.004 0.000 1.417 224 W HN 0.046 nan 8.180 nan 0.000 0.380 225 T N 1.384 116.007 114.554 0.116 0.000 2.699 225 T HA -0.305 4.045 4.350 0.000 0.000 0.268 225 T C 1.845 176.595 174.700 0.083 0.000 1.036 225 T CA 1.410 63.559 62.100 0.082 0.000 1.147 225 T CB -0.173 68.716 68.868 0.034 0.000 0.862 225 T HN 0.328 nan 8.240 nan 0.000 0.446 226 I N 2.004 122.626 120.570 0.086 0.000 2.423 226 I HA -0.197 3.973 4.170 0.000 0.000 0.254 226 I C 2.455 178.606 176.117 0.057 0.000 1.151 226 I CA 1.309 62.637 61.300 0.047 0.000 1.421 226 I CB -0.428 37.597 38.000 0.042 0.000 1.079 226 I HN 0.305 nan 8.210 nan 0.000 0.431 227 S N -1.263 114.501 115.700 0.107 0.000 2.442 227 S HA -0.193 4.277 4.470 0.000 0.000 0.236 227 S C 1.988 176.628 174.600 0.065 0.000 1.007 227 S CA 1.162 59.407 58.200 0.074 0.000 0.965 227 S CB -1.513 61.743 63.200 0.094 0.000 0.773 227 S HN 0.548 nan 8.310 nan 0.000 0.504 228 C N 1.363 120.708 119.300 0.075 0.000 2.522 228 C HA 0.342 4.802 4.460 0.000 0.000 0.271 228 C C 2.268 177.299 174.990 0.068 0.000 1.425 228 C CA -0.268 58.792 59.018 0.070 0.000 1.751 228 C CB -1.806 25.980 27.740 0.076 0.000 1.775 228 C HN 0.593 nan 8.230 nan 0.000 0.557 229 L N 0.633 121.885 121.223 0.048 0.000 2.450 229 L HA -0.185 4.155 4.340 0.000 0.000 0.224 229 L C 2.589 179.509 176.870 0.083 0.000 1.149 229 L CA 1.111 55.983 54.840 0.053 0.000 0.816 229 L CB -0.570 41.480 42.059 -0.015 0.000 0.932 229 L HN 0.496 nan 8.230 nan 0.000 0.449 230 Q N -0.081 119.756 119.800 0.062 0.000 2.226 230 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 230 Q C 1.939 177.983 176.000 0.074 0.000 0.975 230 Q CA 1.084 56.924 55.803 0.062 0.000 0.866 230 Q CB -0.004 28.761 28.738 0.045 0.000 0.915 230 Q HN 0.587 nan 8.270 nan 0.000 0.440 231 L N -0.460 120.812 121.223 0.081 0.000 2.592 231 L HA 0.089 4.429 4.340 0.000 0.000 0.227 231 L C 1.045 177.961 176.870 0.078 0.000 1.127 231 L CA -0.245 54.634 54.840 0.066 0.000 0.884 231 L CB -0.110 41.980 42.059 0.053 0.000 1.065 231 L HN 0.260 nan 8.230 nan 0.000 0.457 232 H N 2.466 121.552 119.070 0.027 0.000 2.652 232 H HA 0.106 4.662 4.556 0.000 0.000 0.349 232 H C -1.494 173.858 175.328 0.040 0.000 1.099 232 H CA -1.369 54.698 56.048 0.030 0.000 1.417 232 H CB 1.914 31.692 29.762 0.026 0.000 1.457 232 H HN -0.101 nan 8.280 nan 0.000 0.568 233 P HA -0.076 nan 4.420 nan 0.000 0.218 233 P C -0.124 177.230 177.300 0.089 0.000 1.148 233 P CA 1.273 64.306 63.100 -0.111 0.000 0.822 233 P CB 0.542 32.131 31.700 -0.184 0.000 0.784 234 K N -0.452 120.147 120.400 0.331 0.000 2.896 234 K HA 0.546 4.866 4.320 0.000 0.000 0.228 234 K C -1.531 175.256 176.600 0.312 0.000 1.151 234 K CA -0.365 56.104 56.287 0.303 0.000 1.035 234 K CB 1.103 33.753 32.500 0.251 0.000 1.263 234 K HN -0.081 nan 8.250 nan 0.000 0.574 235 A N 3.875 126.817 122.820 0.203 0.000 2.350 235 A HA 0.815 5.135 4.320 0.000 0.000 0.324 235 A C -0.732 176.866 177.584 0.023 0.000 1.118 235 A CA -0.729 51.346 52.037 0.062 0.000 0.783 235 A CB 0.708 19.723 19.000 0.025 0.000 1.236 235 A HN 0.570 nan 8.150 nan 0.000 0.457 236 I N 2.660 123.215 120.570 -0.025 0.000 2.534 236 I HA 0.328 4.498 4.170 0.000 0.000 0.288 236 I C -0.883 175.154 176.117 -0.134 0.000 1.077 236 I CA -0.590 60.660 61.300 -0.084 0.000 1.051 236 I CB 2.091 40.046 38.000 -0.074 0.000 1.234 236 I HN 0.468 nan 8.210 nan 0.000 0.425 237 M N 6.291 125.769 119.600 -0.204 0.000 2.205 237 M HA 0.460 4.940 4.480 0.000 0.000 0.344 237 M C -0.619 175.502 176.300 -0.298 0.000 1.085 237 M CA -0.809 54.358 55.300 -0.222 0.000 1.001 237 M CB 1.481 33.940 32.600 -0.235 0.000 1.626 237 M HN 0.188 nan 8.290 nan 0.000 0.442 238 V N 3.896 123.658 119.914 -0.253 0.000 2.357 238 V HA 0.602 4.722 4.120 0.000 0.000 0.284 238 V C 0.005 175.971 176.094 -0.215 0.000 1.018 238 V CA -0.754 61.362 62.300 -0.306 0.000 0.841 238 V CB 1.289 32.971 31.823 -0.236 0.000 0.991 238 V HN 1.083 nan 8.190 nan 0.000 0.437 239 C N 2.653 121.818 119.300 -0.225 0.000 2.971 239 C HA 0.954 5.414 4.460 0.000 0.000 0.310 239 C C -0.413 174.503 174.990 -0.123 0.000 1.285 239 C CA -0.673 58.252 59.018 -0.155 0.000 1.593 239 C CB 1.867 29.512 27.740 -0.158 0.000 2.076 239 C HN 0.848 nan 8.230 nan 0.000 0.472 240 D N 0.199 120.548 120.400 -0.086 0.000 2.478 240 D HA 0.244 4.884 4.640 0.000 0.000 0.263 240 D C 0.788 177.055 176.300 -0.055 0.000 1.153 240 D CA -0.451 53.512 54.000 -0.062 0.000 1.038 240 D CB 0.500 41.275 40.800 -0.042 0.000 1.120 240 D HN 0.861 nan 8.370 nan 0.000 0.564 241 E N -0.497 119.680 120.200 -0.039 0.000 2.031 241 E HA -0.116 4.234 4.350 0.000 0.000 0.193 241 E C -0.845 175.738 176.600 -0.028 0.000 0.994 241 E CA 0.836 57.217 56.400 -0.032 0.000 0.800 241 E CB -0.924 28.763 29.700 -0.022 0.000 0.752 241 E HN 0.297 nan 8.360 nan 0.000 0.447 242 P HA -0.138 nan 4.420 nan 0.000 0.219 242 P C 1.452 178.738 177.300 -0.023 0.000 1.146 242 P CA 1.703 64.792 63.100 -0.018 0.000 0.808 242 P CB -0.214 31.478 31.700 -0.013 0.000 0.779 243 S N -1.158 114.522 115.700 -0.033 0.000 2.515 243 S HA -0.083 4.387 4.470 0.000 0.000 0.231 243 S C 1.589 176.163 174.600 -0.044 0.000 0.987 243 S CA 1.401 59.578 58.200 -0.040 0.000 0.936 243 S CB -1.761 61.406 63.200 -0.054 0.000 0.766 243 S HN 0.298 nan 8.310 nan 0.000 0.528 244 T N -1.212 113.317 114.554 -0.041 0.000 3.169 244 T HA 0.293 4.643 4.350 0.000 0.000 0.250 244 T C 1.533 176.216 174.700 -0.028 0.000 1.111 244 T CA -0.216 61.860 62.100 -0.040 0.000 1.010 244 T CB -0.339 68.509 68.868 -0.034 0.000 0.984 244 T HN 0.121 nan 8.240 nan 0.000 0.537 245 M N 1.597 121.182 119.600 -0.025 0.000 2.202 245 M HA 0.021 4.501 4.480 0.000 0.000 0.262 245 M C 1.748 178.035 176.300 -0.022 0.000 1.063 245 M CA 1.319 56.608 55.300 -0.018 0.000 1.097 245 M CB -0.750 31.841 32.600 -0.014 0.000 1.382 245 M HN 0.351 nan 8.290 nan 0.000 0.413 246 E N 0.023 120.204 120.200 -0.032 0.000 2.474 246 E HA 0.236 4.586 4.350 0.000 0.000 0.195 246 E C 0.504 177.078 176.600 -0.043 0.000 1.039 246 E CA -0.029 56.346 56.400 -0.041 0.000 0.881 246 E CB 0.353 30.017 29.700 -0.059 0.000 0.970 246 E HN 0.443 nan 8.360 nan 0.000 0.486 247 L N 1.256 122.460 121.223 -0.032 0.000 2.439 247 L HA 0.182 4.522 4.340 0.000 0.000 0.261 247 L C 0.769 177.635 176.870 -0.005 0.000 1.153 247 L CA -0.265 54.565 54.840 -0.017 0.000 0.808 247 L CB 0.567 42.626 42.059 0.000 0.000 1.126 247 L HN -0.283 nan 8.230 nan 0.000 0.460 248 K N 0.486 120.887 120.400 0.002 0.000 2.295 248 K HA 0.091 4.411 4.320 0.000 0.000 0.270 248 K C 0.974 177.585 176.600 0.019 0.000 1.011 248 K CA -0.524 55.765 56.287 0.003 0.000 0.953 248 K CB 1.357 33.855 32.500 -0.004 0.000 0.956 248 K HN 0.323 nan 8.250 nan 0.000 0.477 249 V N 3.155 123.076 119.914 0.012 0.000 2.324 249 V HA -0.335 3.785 4.120 0.000 0.000 0.250 249 V C 2.181 178.292 176.094 0.029 0.000 1.060 249 V CA 2.191 64.502 62.300 0.018 0.000 1.042 249 V CB -0.718 31.110 31.823 0.009 0.000 0.650 249 V HN 0.833 nan 8.190 nan 0.000 0.450 250 K N -0.495 119.917 120.400 0.020 0.000 2.217 250 K HA -0.114 4.206 4.320 0.000 0.000 0.202 250 K C 1.907 178.538 176.600 0.051 0.000 1.051 250 K CA 1.711 58.011 56.287 0.022 0.000 0.952 250 K CB -0.620 31.875 32.500 -0.007 0.000 0.736 250 K HN 0.402 nan 8.250 nan 0.000 0.453 251 T N 1.788 116.382 114.554 0.067 0.000 2.737 251 T HA -0.090 4.260 4.350 0.000 0.000 0.265 251 T C 1.663 176.529 174.700 0.276 0.000 1.038 251 T CA 1.108 63.299 62.100 0.152 0.000 1.144 251 T CB -0.196 68.767 68.868 0.160 0.000 0.866 251 T HN 0.127 nan 8.240 nan 0.000 0.434 252 L N 1.415 122.745 121.223 0.179 0.000 2.046 252 L HA 0.062 4.402 4.340 0.000 0.000 0.208 252 L C 2.517 179.468 176.870 0.136 0.000 1.077 252 L CA 1.672 56.610 54.840 0.163 0.000 0.747 252 L CB -0.550 41.553 42.059 0.074 0.000 0.896 252 L HN 0.074 nan 8.230 nan 0.000 0.432 253 R N -1.855 118.701 120.500 0.093 0.000 2.081 253 R HA -0.258 4.082 4.340 0.000 0.000 0.235 253 R C 2.405 178.735 176.300 0.049 0.000 1.131 253 R CA 1.863 57.997 56.100 0.057 0.000 0.960 253 R CB -0.649 29.676 30.300 0.041 0.000 0.856 253 R HN 0.496 nan 8.270 nan 0.000 0.436 254 Y N 0.402 120.650 120.300 -0.087 0.000 2.128 254 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 254 Y C 1.596 177.347 175.900 -0.248 0.000 1.154 254 Y CA 1.907 59.876 58.100 -0.218 0.000 1.149 254 Y CB -0.515 37.715 38.460 -0.383 0.000 0.976 254 Y HN 0.008 nan 8.280 nan 0.000 0.505 255 F N 0.276 120.162 119.950 -0.107 0.000 2.293 255 F HA -0.109 4.418 4.527 0.000 0.000 0.297 255 F C 2.328 178.015 175.800 -0.188 0.000 1.089 255 F CA 1.165 59.031 58.000 -0.223 0.000 1.377 255 F CB -0.637 38.315 39.000 -0.080 0.000 1.051 255 F HN 0.114 nan 8.300 nan 0.000 0.511 256 N N 0.396 119.122 118.700 0.043 0.000 2.244 256 N HA -0.143 4.597 4.740 0.000 0.000 0.183 256 N C 1.609 177.090 175.510 -0.048 0.000 1.016 256 N CA 1.208 54.256 53.050 -0.003 0.000 0.866 256 N CB -0.098 38.393 38.487 0.006 0.000 0.980 256 N HN 0.465 nan 8.380 nan 0.000 0.430 257 E N 0.369 120.511 120.200 -0.097 0.000 2.086 257 E HA -0.074 4.276 4.350 0.000 0.000 0.190 257 E C 1.834 178.346 176.600 -0.146 0.000 0.975 257 E CA 0.227 56.564 56.400 -0.106 0.000 0.813 257 E CB -0.062 29.578 29.700 -0.099 0.000 0.768 257 E HN 0.080 nan 8.360 nan 0.000 0.457 258 L N 1.223 122.282 121.223 -0.273 0.000 2.265 258 L HA -0.136 4.205 4.340 0.000 0.000 0.215 258 L C 1.509 178.315 176.870 -0.106 0.000 1.117 258 L CA 1.722 56.408 54.840 -0.257 0.000 0.782 258 L CB 0.176 41.931 42.059 -0.505 0.000 0.914 258 L HN -0.055 nan 8.230 nan 0.000 0.441 259 E N -1.955 118.207 120.200 -0.063 0.000 2.583 259 E HA 0.297 4.647 4.350 0.000 0.000 0.213 259 E C 1.835 178.443 176.600 0.014 0.000 0.989 259 E CA 0.579 56.976 56.400 -0.005 0.000 0.991 259 E CB 0.320 30.009 29.700 -0.019 0.000 1.040 259 E HN 0.417 nan 8.360 nan 0.000 0.481 260 A N 0.846 123.663 122.820 -0.006 0.000 1.917 260 A HA -0.231 4.090 4.320 0.000 0.000 0.219 260 A C 1.938 179.543 177.584 0.035 0.000 1.182 260 A CA 1.641 53.683 52.037 0.008 0.000 0.633 260 A CB -0.308 18.689 19.000 -0.005 0.000 0.819 260 A HN 0.142 nan 8.150 nan 0.000 0.448 261 E N 0.393 120.616 120.200 0.038 0.000 2.268 261 E HA -0.068 4.282 4.350 0.000 0.000 0.195 261 E C 1.184 177.833 176.600 0.082 0.000 0.995 261 E CA 0.666 57.096 56.400 0.049 0.000 0.836 261 E CB -0.281 29.442 29.700 0.039 0.000 0.763 261 E HN 0.649 nan 8.360 nan 0.000 0.491 262 N N 0.387 119.159 118.700 0.120 0.000 2.336 262 N HA 0.010 4.750 4.740 0.000 0.000 0.189 262 N C 1.264 176.969 175.510 0.325 0.000 1.113 262 N CA 0.269 53.448 53.050 0.216 0.000 0.858 262 N CB 0.669 39.325 38.487 0.282 0.000 0.970 262 N HN 0.339 nan 8.380 nan 0.000 0.471 263 I N -2.380 118.315 120.570 0.207 0.000 3.856 263 I HA 0.300 4.470 4.170 0.000 0.000 0.330 263 I C -0.644 175.570 176.117 0.161 0.000 1.546 263 I CA -0.327 61.118 61.300 0.241 0.000 1.132 263 I CB -0.160 37.896 38.000 0.094 0.000 1.157 263 I HN -0.251 nan 8.210 nan 0.000 0.440 264 K N 1.542 122.015 120.400 0.121 0.000 2.174 264 K HA 0.612 4.932 4.320 0.000 0.000 0.275 264 K C 1.083 177.724 176.600 0.068 0.000 1.015 264 K CA 0.206 56.539 56.287 0.077 0.000 0.933 264 K CB 1.412 33.944 32.500 0.052 0.000 1.025 264 K HN 0.245 nan 8.250 nan 0.000 0.463 265 G N 1.355 110.185 108.800 0.050 0.000 3.444 265 G HA2 -0.300 3.660 3.960 0.000 0.000 0.222 265 G HA3 -0.300 3.660 3.960 0.000 0.000 0.222 265 G C -0.017 174.906 174.900 0.040 0.000 1.358 265 G CA 0.094 45.214 45.100 0.033 0.000 0.880 265 G HN 0.513 nan 8.290 nan 0.000 0.555 266 L N 0.000 121.258 121.223 0.058 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.884 54.840 0.074 0.000 0.813 266 L CB 0.000 42.122 42.059 0.106 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502