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 3k8o_1_E DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.823 175.510 -1.145 0.000 1.280 3 N CA 0.000 52.348 53.050 -1.170 0.000 0.885 3 N CB 0.000 38.218 38.487 -0.449 0.000 1.341 4 G N 1.335 108.934 108.800 -2.002 0.000 3.026 4 G HA2 0.050 4.009 3.960 -0.001 0.000 0.208 4 G HA3 0.050 4.009 3.960 -0.001 0.000 0.208 4 G C -0.578 173.816 174.900 -0.842 0.000 1.169 4 G CA 0.752 45.130 45.100 -1.203 0.000 0.788 4 G HN 0.419 nan 8.290 nan 0.000 0.533 5 Y N 0.941 120.927 120.300 -0.523 0.000 2.352 5 Y HA 0.449 4.999 4.550 -0.001 0.000 0.339 5 Y C 0.909 176.709 175.900 -0.168 0.000 0.992 5 Y CA -1.676 56.240 58.100 -0.307 0.000 1.100 5 Y CB 1.292 39.530 38.460 -0.369 0.000 1.192 5 Y HN 0.021 nan 8.280 nan 0.000 0.458 6 T N -1.247 113.353 114.554 0.076 0.000 2.849 6 T HA 0.072 4.421 4.350 -0.001 0.000 0.284 6 T C 0.991 175.866 174.700 0.291 0.000 1.004 6 T CA -0.386 61.808 62.100 0.157 0.000 1.021 6 T CB 0.568 69.504 68.868 0.112 0.000 1.013 6 T HN 0.683 nan 8.240 nan 0.000 0.527 7 Y N 1.443 121.922 120.300 0.299 0.000 2.151 7 Y HA -0.182 4.367 4.550 -0.002 0.000 0.284 7 Y C 2.246 178.320 175.900 0.290 0.000 1.166 7 Y CA 2.207 60.541 58.100 0.390 0.000 1.163 7 Y CB -0.432 38.082 38.460 0.089 0.000 0.974 7 Y HN 0.794 nan 8.280 nan 0.000 0.511 8 E N 0.325 120.681 120.200 0.260 0.000 2.204 8 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 8 E C 1.809 178.435 176.600 0.043 0.000 0.990 8 E CA 1.387 57.868 56.400 0.136 0.000 0.821 8 E CB -0.296 29.495 29.700 0.151 0.000 0.750 8 E HN 0.557 nan 8.360 nan 0.000 0.477 9 D N -0.418 119.990 120.400 0.013 0.000 2.084 9 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 9 D C 1.771 178.024 176.300 -0.077 0.000 0.990 9 D CA 1.077 55.035 54.000 -0.071 0.000 0.826 9 D CB -0.306 40.415 40.800 -0.132 0.000 0.971 9 D HN 0.271 nan 8.370 nan 0.000 0.453 10 Y N 1.293 121.609 120.300 0.026 0.000 2.128 10 Y HA -0.133 4.416 4.550 -0.002 0.000 0.284 10 Y C 2.499 178.326 175.900 -0.122 0.000 1.154 10 Y CA 1.025 59.065 58.100 -0.100 0.000 1.149 10 Y CB -0.351 38.038 38.460 -0.118 0.000 0.976 10 Y HN -0.111 nan 8.280 nan 0.000 0.505 11 K N 0.022 120.406 120.400 -0.026 0.000 2.211 11 K HA -0.147 4.172 4.320 -0.001 0.000 0.203 11 K C 1.561 178.180 176.600 0.031 0.000 1.050 11 K CA 1.067 57.315 56.287 -0.065 0.000 0.945 11 K CB -0.029 32.366 32.500 -0.174 0.000 0.732 11 K HN 0.305 nan 8.250 nan 0.000 0.451 12 N N -0.120 118.610 118.700 0.051 0.000 2.216 12 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 12 N C 1.597 177.190 175.510 0.138 0.000 1.017 12 N CA 1.284 54.388 53.050 0.090 0.000 0.861 12 N CB -0.378 38.150 38.487 0.069 0.000 0.986 12 N HN 0.114 nan 8.380 nan 0.000 0.428 13 T N 1.337 115.965 114.554 0.123 0.000 2.708 13 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 13 T C 2.011 176.826 174.700 0.190 0.000 1.037 13 T CA 1.471 63.667 62.100 0.160 0.000 1.146 13 T CB -0.362 68.647 68.868 0.235 0.000 0.865 13 T HN 0.316 nan 8.240 nan 0.000 0.435 14 A N 1.443 124.341 122.820 0.131 0.000 1.908 14 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 14 A C 2.184 179.849 177.584 0.135 0.000 1.181 14 A CA 1.731 53.843 52.037 0.125 0.000 0.627 14 A CB -0.541 18.502 19.000 0.072 0.000 0.818 14 A HN 0.577 nan 8.150 nan 0.000 0.445 15 E N -2.058 118.221 120.200 0.131 0.000 2.152 15 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 15 E C 1.678 178.373 176.600 0.158 0.000 0.983 15 E CA 0.787 57.258 56.400 0.118 0.000 0.818 15 E CB -0.180 29.580 29.700 0.101 0.000 0.758 15 E HN 0.852 nan 8.360 nan 0.000 0.467 16 W N 1.365 122.680 121.300 0.026 0.000 2.355 16 W HA -0.181 4.479 4.660 -0.001 0.000 0.309 16 W C 1.653 178.182 176.519 0.018 0.000 1.206 16 W CA 1.358 58.713 57.345 0.017 0.000 1.284 16 W CB -0.171 29.228 29.460 -0.101 0.000 1.145 16 W HN -0.036 nan 8.180 nan 0.000 0.502 17 L N -0.095 121.286 121.223 0.263 0.000 2.012 17 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 17 L C 2.412 179.237 176.870 -0.075 0.000 1.073 17 L CA 0.847 55.709 54.840 0.036 0.000 0.748 17 L CB -1.287 40.877 42.059 0.174 0.000 0.891 17 L HN 0.035 nan 8.230 nan 0.000 0.431 18 L N -0.619 120.604 121.223 -0.001 0.000 2.079 18 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 18 L C 2.622 179.440 176.870 -0.086 0.000 1.081 18 L CA 1.548 56.369 54.840 -0.033 0.000 0.752 18 L CB -1.220 40.845 42.059 0.010 0.000 0.896 18 L HN 0.141 nan 8.230 nan 0.000 0.433 19 S N -1.968 113.672 115.700 -0.100 0.000 2.489 19 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 19 S C 1.414 175.772 174.600 -0.403 0.000 0.995 19 S CA 0.637 58.712 58.200 -0.208 0.000 0.934 19 S CB -0.158 62.925 63.200 -0.195 0.000 0.771 19 S HN 0.562 nan 8.310 nan 0.000 0.522 20 H N -0.828 117.996 119.070 -0.410 0.000 2.827 20 H HA 0.346 4.901 4.556 -0.001 0.000 0.269 20 H C 0.418 175.697 175.328 -0.082 0.000 1.031 20 H CA 0.256 56.086 56.048 -0.363 0.000 1.202 20 H CB 0.795 30.062 29.762 -0.825 0.000 1.511 20 H HN 0.106 nan 8.280 nan 0.000 0.517 21 T N -0.744 113.767 114.554 -0.071 0.000 2.909 21 T HA 0.267 4.616 4.350 -0.001 0.000 0.299 21 T C 0.361 174.974 174.700 -0.146 0.000 1.073 21 T CA -0.685 61.346 62.100 -0.115 0.000 0.999 21 T CB 1.424 70.097 68.868 -0.326 0.000 1.098 21 T HN 0.087 nan 8.240 nan 0.000 0.477 22 K N 1.098 121.421 120.400 -0.128 0.000 2.400 22 K HA 0.130 4.449 4.320 -0.001 0.000 0.194 22 K C 0.525 177.039 176.600 -0.144 0.000 1.033 22 K CA 0.009 56.215 56.287 -0.136 0.000 1.021 22 K CB 0.098 32.512 32.500 -0.144 0.000 0.808 22 K HN 0.557 nan 8.250 nan 0.000 0.505 23 H N 1.579 120.559 119.070 -0.150 0.000 2.848 23 H HA 0.112 4.667 4.556 -0.001 0.000 0.341 23 H C 0.101 175.407 175.328 -0.036 0.000 1.060 23 H CA 0.573 56.558 56.048 -0.105 0.000 1.444 23 H CB 0.646 30.332 29.762 -0.128 0.000 1.446 23 H HN -0.128 nan 8.280 nan 0.000 0.583 24 R N 4.074 124.673 120.500 0.166 0.000 2.415 24 R HA 0.239 4.578 4.340 -0.001 0.000 0.292 24 R C -2.598 173.805 176.300 0.172 0.000 1.295 24 R CA -1.835 54.356 56.100 0.152 0.000 1.137 24 R CB 1.143 31.502 30.300 0.097 0.000 1.135 24 R HN 0.512 nan 8.270 nan 0.000 0.560 25 P HA 0.095 nan 4.420 nan 0.000 0.271 25 P C 0.164 177.504 177.300 0.067 0.000 1.216 25 P CA -0.194 62.976 63.100 0.117 0.000 0.771 25 P CB 1.492 33.229 31.700 0.062 0.000 0.864 26 Q N 1.703 121.535 119.800 0.053 0.000 2.204 26 Q HA 0.074 4.414 4.340 -0.001 0.000 0.198 26 Q C -0.119 175.879 176.000 -0.003 0.000 0.946 26 Q CA 0.979 56.803 55.803 0.036 0.000 0.859 26 Q CB 0.483 29.250 28.738 0.048 0.000 0.946 26 Q HN 0.299 nan 8.270 nan 0.000 0.474 27 V N 1.048 120.940 119.914 -0.036 0.000 2.540 27 V HA 0.614 4.733 4.120 -0.001 0.000 0.302 27 V C -0.649 175.336 176.094 -0.181 0.000 1.035 27 V CA -0.714 61.542 62.300 -0.074 0.000 0.873 27 V CB 1.451 33.250 31.823 -0.041 0.000 0.992 27 V HN 0.230 nan 8.190 nan 0.000 0.428 28 A N 5.718 128.386 122.820 -0.253 0.000 2.324 28 A HA 0.947 5.266 4.320 -0.001 0.000 0.330 28 A C -0.817 176.618 177.584 -0.248 0.000 1.165 28 A CA -0.513 51.241 52.037 -0.470 0.000 0.813 28 A CB 0.748 19.180 19.000 -0.947 0.000 1.197 28 A HN 0.777 nan 8.150 nan 0.000 0.484 29 I N 2.712 123.149 120.570 -0.222 0.000 2.468 29 I HA 0.318 4.487 4.170 -0.001 0.000 0.285 29 I C -0.854 175.228 176.117 -0.059 0.000 1.039 29 I CA -0.101 61.148 61.300 -0.085 0.000 1.074 29 I CB 1.825 39.800 38.000 -0.042 0.000 1.228 29 I HN 0.484 nan 8.210 nan 0.000 0.436 30 I N 5.242 125.793 120.570 -0.031 0.000 2.304 30 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 30 I C -0.354 175.724 176.117 -0.064 0.000 1.018 30 I CA -0.415 60.871 61.300 -0.023 0.000 1.260 30 I CB 0.846 38.837 38.000 -0.015 0.000 1.390 30 I HN 0.547 nan 8.210 nan 0.000 0.475 31 C N 5.980 125.250 119.300 -0.051 0.000 2.373 31 C HA 0.507 4.966 4.460 -0.001 0.000 0.354 31 C C 1.319 176.245 174.990 -0.106 0.000 1.249 31 C CA -0.618 58.356 59.018 -0.074 0.000 1.784 31 C CB -0.479 27.226 27.740 -0.058 0.000 2.408 31 C HN 0.952 nan 8.230 nan 0.000 0.542 32 G N 2.594 111.333 108.800 -0.102 0.000 2.535 32 G HA2 0.380 4.339 3.960 -0.001 0.000 0.282 32 G HA3 0.380 4.339 3.960 -0.001 0.000 0.282 32 G C -0.092 174.698 174.900 -0.183 0.000 1.350 32 G CA -0.351 44.715 45.100 -0.056 0.000 1.039 32 G HN 0.758 nan 8.290 nan 0.000 0.509 33 S N -0.626 115.050 115.700 -0.040 0.000 2.575 33 S HA 0.348 4.817 4.470 -0.001 0.000 0.295 33 S C 1.497 176.060 174.600 -0.062 0.000 1.267 33 S CA 0.940 59.119 58.200 -0.035 0.000 1.074 33 S CB 0.479 63.860 63.200 0.303 0.000 0.829 33 S HN 1.959 nan 8.310 nan 0.000 0.497 34 G N 2.321 111.066 108.800 -0.092 0.000 2.189 34 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.267 34 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.267 34 G C 0.431 175.308 174.900 -0.039 0.000 0.975 34 G CA 0.458 45.526 45.100 -0.054 0.000 0.644 34 G HN 0.665 nan 8.290 nan 0.000 0.537 35 L N 0.701 121.890 121.223 -0.056 0.000 2.628 35 L HA 0.330 4.669 4.340 -0.001 0.000 0.229 35 L C 2.611 179.466 176.870 -0.026 0.000 1.137 35 L CA 0.446 55.275 54.840 -0.019 0.000 0.909 35 L CB -0.172 41.882 42.059 -0.008 0.000 1.137 35 L HN 0.210 nan 8.230 nan 0.000 0.470 36 G N 0.801 109.568 108.800 -0.053 0.000 2.549 36 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.222 36 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.222 36 G C 1.397 176.286 174.900 -0.018 0.000 1.100 36 G CA 0.768 45.842 45.100 -0.045 0.000 0.739 36 G HN 0.518 nan 8.290 nan 0.000 0.577 37 G N 0.115 108.914 108.800 -0.002 0.000 3.026 37 G HA2 0.213 4.172 3.960 -0.001 0.000 0.208 37 G HA3 0.213 4.172 3.960 -0.001 0.000 0.208 37 G C 1.393 176.306 174.900 0.022 0.000 1.169 37 G CA -0.167 44.938 45.100 0.009 0.000 0.788 37 G HN 0.443 nan 8.290 nan 0.000 0.533 38 L N 0.844 122.084 121.223 0.029 0.000 2.395 38 L HA 0.025 4.364 4.340 -0.001 0.000 0.218 38 L C 2.887 179.770 176.870 0.021 0.000 1.130 38 L CA 1.231 56.099 54.840 0.046 0.000 0.826 38 L CB -0.415 41.690 42.059 0.077 0.000 0.941 38 L HN 0.273 nan 8.230 nan 0.000 0.451 39 T N -4.784 109.771 114.554 0.001 0.000 3.113 39 T HA -0.084 4.266 4.350 -0.001 0.000 0.263 39 T C 1.203 175.899 174.700 -0.006 0.000 1.143 39 T CA 0.584 62.675 62.100 -0.015 0.000 1.090 39 T CB -0.269 68.580 68.868 -0.030 0.000 0.922 39 T HN 0.179 nan 8.240 nan 0.000 0.521 40 D N 1.678 122.081 120.400 0.005 0.000 2.144 40 D HA -0.033 4.606 4.640 -0.001 0.000 0.199 40 D C 1.895 178.203 176.300 0.013 0.000 0.984 40 D CA 0.944 54.949 54.000 0.008 0.000 0.834 40 D CB -0.049 40.758 40.800 0.012 0.000 0.955 40 D HN 0.275 nan 8.370 nan 0.000 0.465 41 K N 0.172 120.583 120.400 0.019 0.000 2.417 41 K HA 0.181 4.500 4.320 -0.001 0.000 0.196 41 K C 0.387 177.007 176.600 0.033 0.000 1.023 41 K CA -0.216 56.086 56.287 0.025 0.000 1.122 41 K CB 0.142 32.657 32.500 0.026 0.000 0.850 41 K HN 0.224 nan 8.250 nan 0.000 0.521 42 L N 2.655 123.892 121.223 0.023 0.000 2.462 42 L HA 0.023 4.362 4.340 -0.001 0.000 0.272 42 L C 0.826 177.729 176.870 0.054 0.000 1.166 42 L CA 0.060 54.916 54.840 0.027 0.000 0.880 42 L CB 0.454 42.500 42.059 -0.023 0.000 1.142 42 L HN 0.121 nan 8.230 nan 0.000 0.473 43 T N 0.105 114.729 114.554 0.117 0.000 2.918 43 T HA 0.231 4.580 4.350 -0.001 0.000 0.283 43 T C 0.160 174.986 174.700 0.210 0.000 1.001 43 T CA -0.758 61.438 62.100 0.160 0.000 1.041 43 T CB 1.316 70.299 68.868 0.192 0.000 1.028 43 T HN 0.637 nan 8.240 nan 0.000 0.511 44 Q N -0.320 119.599 119.800 0.199 0.000 2.423 44 Q HA -0.180 4.159 4.340 -0.001 0.000 0.332 44 Q C -0.001 176.100 176.000 0.168 0.000 1.355 44 Q CA 0.285 56.218 55.803 0.218 0.000 0.947 44 Q CB -1.907 27.045 28.738 0.357 0.000 1.189 44 Q HN 1.000 nan 8.270 nan 0.000 0.418 45 A N 1.325 124.181 122.820 0.059 0.000 2.363 45 A HA 0.389 4.709 4.320 -0.001 0.000 0.270 45 A C 0.013 177.586 177.584 -0.019 0.000 1.121 45 A CA -0.144 51.873 52.037 -0.033 0.000 0.800 45 A CB 0.898 19.876 19.000 -0.036 0.000 1.052 45 A HN 0.411 nan 8.150 nan 0.000 0.493 46 Q N 2.205 121.969 119.800 -0.060 0.000 2.333 46 Q HA 0.585 4.924 4.340 -0.001 0.000 0.268 46 Q C -1.480 174.462 176.000 -0.097 0.000 1.007 46 Q CA -0.383 55.373 55.803 -0.078 0.000 0.810 46 Q CB 1.107 29.814 28.738 -0.052 0.000 1.264 46 Q HN 0.741 nan 8.270 nan 0.000 0.452 47 I N 3.577 124.028 120.570 -0.199 0.000 2.392 47 I HA 0.377 4.546 4.170 -0.001 0.000 0.295 47 I C -0.920 175.008 176.117 -0.314 0.000 0.985 47 I CA -0.507 60.708 61.300 -0.141 0.000 1.221 47 I CB 0.926 38.878 38.000 -0.081 0.000 1.366 47 I HN 0.509 nan 8.210 nan 0.000 0.467 48 F N 3.329 123.355 119.950 0.127 0.000 2.507 48 F HA 0.350 4.876 4.527 -0.001 0.000 0.325 48 F C 0.166 175.992 175.800 0.044 0.000 1.116 48 F CA -0.915 57.166 58.000 0.135 0.000 0.930 48 F CB 1.268 40.404 39.000 0.225 0.000 1.146 48 F HN 0.356 nan 8.300 nan 0.000 0.447 49 D N 2.157 122.686 120.400 0.217 0.000 2.382 49 D HA -0.006 4.633 4.640 -0.001 0.000 0.245 49 D C 0.854 177.256 176.300 0.171 0.000 1.120 49 D CA 0.100 54.157 54.000 0.096 0.000 0.890 49 D CB 0.892 41.743 40.800 0.084 0.000 1.201 49 D HN 0.438 nan 8.370 nan 0.000 0.433 50 Y N 1.198 121.553 120.300 0.092 0.000 2.207 50 Y HA -0.254 4.295 4.550 -0.001 0.000 0.287 50 Y C 2.697 178.611 175.900 0.024 0.000 1.156 50 Y CA 0.975 59.116 58.100 0.068 0.000 1.182 50 Y CB -1.195 37.452 38.460 0.313 0.000 0.979 50 Y HN 0.410 nan 8.280 nan 0.000 0.521 51 S N 0.159 115.980 115.700 0.202 0.000 2.392 51 S HA -0.294 4.175 4.470 -0.001 0.000 0.232 51 S C 1.674 176.276 174.600 0.003 0.000 1.041 51 S CA 1.773 60.027 58.200 0.090 0.000 1.026 51 S CB -0.651 62.599 63.200 0.082 0.000 0.845 51 S HN 0.648 nan 8.310 nan 0.000 0.465 52 E N 0.867 121.076 120.200 0.015 0.000 2.150 52 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 52 E C 0.172 176.484 176.600 -0.480 0.000 0.985 52 E CA 0.649 57.014 56.400 -0.058 0.000 0.814 52 E CB -0.271 29.549 29.700 0.199 0.000 0.752 52 E HN 0.629 nan 8.360 nan 0.000 0.466 53 I N 2.739 123.008 120.570 -0.501 0.000 2.312 53 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 53 I C -2.311 173.478 176.117 -0.547 0.000 1.031 53 I CA -2.587 58.203 61.300 -0.849 0.000 1.293 53 I CB 0.793 38.341 38.000 -0.753 0.000 1.403 53 I HN -0.311 nan 8.210 nan 0.000 0.484 54 P HA -0.076 nan 4.420 nan 0.000 0.257 54 P C -0.043 177.144 177.300 -0.188 0.000 1.162 54 P CA 0.729 63.590 63.100 -0.399 0.000 0.762 54 P CB 0.120 31.569 31.700 -0.419 0.000 0.753 55 N N -0.278 118.288 118.700 -0.224 0.000 2.965 55 N HA -0.194 4.545 4.740 -0.001 0.000 0.232 55 N C -0.265 174.918 175.510 -0.545 0.000 0.913 55 N CA 0.753 53.549 53.050 -0.424 0.000 0.981 55 N CB -1.804 36.246 38.487 -0.728 0.000 1.077 55 N HN 0.318 nan 8.380 nan 0.000 0.589 56 F N 2.601 122.307 119.950 -0.407 0.000 2.504 56 F HA 0.262 4.788 4.527 -0.001 0.000 0.369 56 F C -1.233 174.285 175.800 -0.470 0.000 1.082 56 F CA -1.359 56.418 58.000 -0.371 0.000 1.216 56 F CB 0.270 39.146 39.000 -0.206 0.000 1.108 56 F HN -0.101 nan 8.300 nan 0.000 0.554 57 P HA 0.096 nan 4.420 nan 0.000 0.271 57 P C -0.911 176.005 177.300 -0.639 0.000 1.244 57 P CA -0.304 62.130 63.100 -1.110 0.000 0.793 57 P CB 0.440 30.730 31.700 -2.350 0.000 0.984 58 R N -0.502 119.848 120.500 -0.249 0.000 2.589 58 R HA 0.500 4.839 4.340 -0.001 0.000 0.293 58 R C -0.772 175.882 176.300 0.589 0.000 0.963 58 R CA -0.608 55.687 56.100 0.324 0.000 0.905 58 R CB 0.306 30.765 30.300 0.265 0.000 1.144 58 R HN 0.231 nan 8.270 nan 0.000 0.459 59 S N 1.363 117.515 115.700 0.754 0.000 2.488 59 S HA 0.077 4.546 4.470 -0.001 0.000 0.278 59 S C 0.956 175.755 174.600 0.331 0.000 1.259 59 S CA -0.086 58.430 58.200 0.527 0.000 1.061 59 S CB 0.869 64.331 63.200 0.438 0.000 0.910 59 S HN 0.751 nan 8.310 nan 0.000 0.491 60 T N -0.855 113.851 114.554 0.254 0.000 2.959 60 T HA 0.153 4.502 4.350 -0.001 0.000 0.254 60 T C 0.588 175.358 174.700 0.117 0.000 1.003 60 T CA -0.090 62.105 62.100 0.158 0.000 0.950 60 T CB -0.085 68.846 68.868 0.104 0.000 1.090 60 T HN 0.463 nan 8.240 nan 0.000 0.503 61 V N 3.826 123.799 119.914 0.098 0.000 2.546 61 V HA 0.594 4.713 4.120 -0.001 0.000 0.284 61 V C -2.788 173.436 176.094 0.217 0.000 1.050 61 V CA -2.484 59.857 62.300 0.068 0.000 0.981 61 V CB 1.300 33.093 31.823 -0.050 0.000 0.990 61 V HN 0.085 nan 8.190 nan 0.000 0.474 62 P HA 0.311 nan 4.420 nan 0.000 0.274 62 P C -0.089 177.540 177.300 0.547 0.000 1.231 62 P CA 0.038 63.330 63.100 0.320 0.000 0.790 62 P CB 1.167 33.011 31.700 0.241 0.000 0.951 63 G N 1.874 110.899 108.800 0.376 0.000 2.741 63 G HA2 0.263 4.223 3.960 -0.001 0.000 0.336 63 G HA3 0.263 4.223 3.960 -0.001 0.000 0.336 63 G C -0.496 174.489 174.900 0.142 0.000 1.022 63 G CA -0.263 44.961 45.100 0.207 0.000 1.193 63 G HN 0.546 nan 8.290 nan 0.000 0.455 64 H N 2.519 121.673 119.070 0.140 0.000 2.587 64 H HA 0.334 4.889 4.556 -0.001 0.000 0.325 64 H C 0.740 176.114 175.328 0.076 0.000 1.012 64 H CA -0.253 55.864 56.048 0.116 0.000 1.213 64 H CB 2.258 32.122 29.762 0.170 0.000 1.431 64 H HN 0.522 nan 8.280 nan 0.000 0.492 65 A N 2.745 125.616 122.820 0.084 0.000 2.016 65 A HA 0.113 4.432 4.320 -0.001 0.000 0.217 65 A C 1.778 179.335 177.584 -0.045 0.000 1.162 65 A CA 0.973 53.021 52.037 0.018 0.000 0.662 65 A CB -0.223 18.761 19.000 -0.028 0.000 0.812 65 A HN 0.981 nan 8.150 nan 0.000 0.450 66 G N -0.755 107.955 108.800 -0.149 0.000 2.204 66 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 66 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 66 G C -0.054 174.189 174.900 -1.095 0.000 1.062 66 G CA 0.191 45.002 45.100 -0.482 0.000 0.798 66 G HN 0.708 nan 8.290 nan 0.000 0.496 67 R N -1.265 118.698 120.500 -0.895 0.000 2.750 67 R HA 0.745 5.084 4.340 -0.001 0.000 0.281 67 R C -0.997 175.145 176.300 -0.263 0.000 0.972 67 R CA -1.116 54.672 56.100 -0.519 0.000 0.912 67 R CB 1.977 32.164 30.300 -0.187 0.000 1.187 67 R HN 0.144 nan 8.270 nan 0.000 0.464 68 L N 2.248 123.512 121.223 0.068 0.000 2.305 68 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 68 L C -1.186 175.768 176.870 0.140 0.000 1.013 68 L CA -0.547 54.418 54.840 0.207 0.000 0.819 68 L CB 1.968 44.203 42.059 0.292 0.000 1.227 68 L HN 0.371 nan 8.230 nan 0.000 0.417 69 V N 5.540 125.425 119.914 -0.049 0.000 2.487 69 V HA 0.470 4.589 4.120 -0.001 0.000 0.298 69 V C -0.478 175.455 176.094 -0.269 0.000 1.028 69 V CA -0.538 61.721 62.300 -0.068 0.000 0.860 69 V CB 1.431 33.212 31.823 -0.070 0.000 0.991 69 V HN 0.455 nan 8.190 nan 0.000 0.427 70 F N 2.439 122.277 119.950 -0.186 0.000 2.425 70 F HA 0.919 5.445 4.527 -0.001 0.000 0.331 70 F C 0.879 176.262 175.800 -0.695 0.000 1.085 70 F CA 0.154 57.892 58.000 -0.435 0.000 1.028 70 F CB 2.163 40.855 39.000 -0.514 0.000 1.177 70 F HN 0.726 nan 8.300 nan 0.000 0.487 71 G N 0.989 109.440 108.800 -0.581 0.000 2.320 71 G HA2 0.438 4.398 3.960 -0.001 0.000 0.296 71 G HA3 0.438 4.398 3.960 -0.001 0.000 0.296 71 G C -2.274 172.355 174.900 -0.452 0.000 1.306 71 G CA -0.961 43.826 45.100 -0.522 0.000 0.836 71 G HN 0.229 nan 8.290 nan 0.000 0.517 72 F N -0.152 119.854 119.950 0.093 0.000 2.436 72 F HA 0.746 5.272 4.527 -0.001 0.000 0.340 72 F C -0.005 175.813 175.800 0.030 0.000 1.113 72 F CA -0.962 57.081 58.000 0.072 0.000 1.022 72 F CB 2.076 41.126 39.000 0.085 0.000 1.128 72 F HN 0.336 nan 8.300 nan 0.000 0.466 73 L N 4.564 125.902 121.223 0.191 0.000 2.372 73 L HA 0.476 4.815 4.340 -0.001 0.000 0.273 73 L C -0.085 176.832 176.870 0.079 0.000 0.989 73 L CA -0.514 54.386 54.840 0.101 0.000 0.841 73 L CB 0.818 42.905 42.059 0.047 0.000 1.225 73 L HN 0.657 nan 8.230 nan 0.000 0.414 74 N N 4.350 123.085 118.700 0.058 0.000 2.714 74 N HA -0.178 4.561 4.740 -0.001 0.000 0.253 74 N C 0.913 176.435 175.510 0.020 0.000 1.024 74 N CA 1.623 54.686 53.050 0.021 0.000 0.726 74 N CB -0.932 37.552 38.487 -0.006 0.000 0.908 74 N HN 1.363 nan 8.380 nan 0.000 0.542 75 G N -0.982 107.837 108.800 0.031 0.000 2.162 75 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 75 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 75 G C 0.064 175.001 174.900 0.061 0.000 0.976 75 G CA 0.655 45.760 45.100 0.008 0.000 0.655 75 G HN 0.720 nan 8.290 nan 0.000 0.533 76 R N 0.479 121.057 120.500 0.130 0.000 2.562 76 R HA 0.769 5.108 4.340 -0.001 0.000 0.298 76 R C 0.101 176.565 176.300 0.274 0.000 0.961 76 R CA -0.147 56.042 56.100 0.147 0.000 0.881 76 R CB 1.266 31.606 30.300 0.067 0.000 1.159 76 R HN 0.765 nan 8.270 nan 0.000 0.450 77 A N 3.439 126.422 122.820 0.270 0.000 2.310 77 A HA 0.456 4.776 4.320 -0.001 0.000 0.300 77 A C -0.535 177.088 177.584 0.064 0.000 1.269 77 A CA -0.320 51.862 52.037 0.241 0.000 0.909 77 A CB -0.109 19.068 19.000 0.295 0.000 1.144 77 A HN 0.731 nan 8.150 nan 0.000 0.540 78 C N 1.456 120.733 119.300 -0.038 0.000 2.614 78 C HA 0.749 5.208 4.460 -0.001 0.000 0.320 78 C C 0.072 174.929 174.990 -0.223 0.000 1.200 78 C CA -0.597 58.353 59.018 -0.113 0.000 1.700 78 C CB 1.516 29.194 27.740 -0.104 0.000 2.275 78 C HN 0.752 nan 8.230 nan 0.000 0.492 79 V N 4.404 124.108 119.914 -0.349 0.000 2.540 79 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 79 V C -0.799 175.009 176.094 -0.476 0.000 1.035 79 V CA -0.293 61.643 62.300 -0.607 0.000 0.873 79 V CB 1.601 32.909 31.823 -0.858 0.000 0.992 79 V HN 0.919 nan 8.190 nan 0.000 0.428 80 M N 6.779 126.162 119.600 -0.362 0.000 2.383 80 M HA 0.533 5.012 4.480 -0.001 0.000 0.325 80 M C -0.633 175.629 176.300 -0.062 0.000 1.092 80 M CA -0.457 54.731 55.300 -0.187 0.000 0.961 80 M CB 2.262 34.788 32.600 -0.122 0.000 1.672 80 M HN 0.480 nan 8.290 nan 0.000 0.438 81 M N 2.803 122.424 119.600 0.035 0.000 2.261 81 M HA 0.164 4.643 4.480 -0.001 0.000 0.349 81 M C -0.024 176.330 176.300 0.090 0.000 1.305 81 M CA -0.017 55.390 55.300 0.179 0.000 1.240 81 M CB 0.407 33.135 32.600 0.212 0.000 1.394 81 M HN 0.575 nan 8.290 nan 0.000 0.438 82 Q N 3.413 123.243 119.800 0.050 0.000 2.664 82 Q HA 0.397 4.736 4.340 -0.001 0.000 0.223 82 Q C -0.238 175.754 176.000 -0.014 0.000 1.298 82 Q CA -0.086 55.704 55.803 -0.020 0.000 0.965 82 Q CB 0.230 28.934 28.738 -0.057 0.000 1.510 82 Q HN 0.920 nan 8.270 nan 0.000 0.567 83 G N 2.488 111.302 108.800 0.024 0.000 2.742 83 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 83 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 83 G C -1.063 173.911 174.900 0.123 0.000 1.220 83 G CA -0.537 44.656 45.100 0.154 0.000 0.783 83 G HN 0.694 nan 8.290 nan 0.000 0.646 84 R N -0.352 120.259 120.500 0.184 0.000 3.076 84 R HA 0.946 5.286 4.340 -0.001 0.000 0.239 84 R C -0.883 175.013 176.300 -0.673 0.000 1.392 84 R CA -1.115 54.730 56.100 -0.424 0.000 1.044 84 R CB 0.907 31.051 30.300 -0.261 0.000 1.389 84 R HN 0.552 nan 8.270 nan 0.000 0.498 85 F N -1.178 118.598 119.950 -0.290 0.000 2.561 85 F HA 0.536 5.062 4.527 -0.002 0.000 0.321 85 F C -0.322 175.124 175.800 -0.590 0.000 1.065 85 F CA -0.954 56.859 58.000 -0.312 0.000 0.934 85 F CB 1.744 40.576 39.000 -0.280 0.000 1.215 85 F HN 0.468 nan 8.300 nan 0.000 0.471 86 H N 0.435 119.475 119.070 -0.050 0.000 2.747 86 H HA 0.400 4.955 4.556 -0.002 0.000 0.371 86 H C 0.725 175.862 175.328 -0.318 0.000 1.161 86 H CA -0.923 54.894 56.048 -0.385 0.000 1.167 86 H CB 1.988 31.068 29.762 -1.136 0.000 1.732 86 H HN 0.677 nan 8.280 nan 0.000 0.544 87 M N 0.919 120.429 119.600 -0.150 0.000 2.159 87 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 87 M C 1.372 177.599 176.300 -0.120 0.000 1.063 87 M CA 1.783 57.023 55.300 -0.101 0.000 1.110 87 M CB -0.148 32.428 32.600 -0.041 0.000 1.374 87 M HN 0.872 nan 8.290 nan 0.000 0.411 88 Y N -0.886 119.399 120.300 -0.025 0.000 2.574 88 Y HA -0.046 4.503 4.550 -0.002 0.000 0.294 88 Y C 1.242 177.048 175.900 -0.157 0.000 1.142 88 Y CA 0.561 58.602 58.100 -0.099 0.000 1.314 88 Y CB -0.946 37.439 38.460 -0.125 0.000 0.991 88 Y HN 0.289 nan 8.280 nan 0.000 0.555 89 E N 0.772 120.859 120.200 -0.189 0.000 2.502 89 E HA 0.168 4.517 4.350 -0.001 0.000 0.194 89 E C 1.572 177.897 176.600 -0.457 0.000 1.062 89 E CA 0.448 56.683 56.400 -0.275 0.000 0.867 89 E CB 0.107 29.547 29.700 -0.434 0.000 0.888 89 E HN 0.738 nan 8.360 nan 0.000 0.510 90 G N 0.708 109.302 108.800 -0.343 0.000 2.176 90 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.232 90 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.232 90 G C -0.284 174.429 174.900 -0.312 0.000 0.986 90 G CA -0.410 44.515 45.100 -0.292 0.000 0.643 90 G HN 0.168 nan 8.290 nan 0.000 0.522 91 Y N 1.567 121.730 120.300 -0.229 0.000 2.425 91 Y HA 0.450 4.999 4.550 -0.001 0.000 0.331 91 Y C -1.451 174.215 175.900 -0.391 0.000 1.157 91 Y CA -2.154 55.739 58.100 -0.345 0.000 1.372 91 Y CB 0.187 38.429 38.460 -0.364 0.000 1.253 91 Y HN 0.024 nan 8.280 nan 0.000 0.536 92 P HA 0.057 nan 4.420 nan 0.000 0.270 92 P C 0.681 177.649 177.300 -0.554 0.000 1.223 92 P CA -0.128 62.629 63.100 -0.571 0.000 0.785 92 P CB 0.840 31.872 31.700 -1.113 0.000 0.923 93 L N 0.747 121.784 121.223 -0.310 0.000 2.275 93 L HA -0.080 4.259 4.340 -0.001 0.000 0.215 93 L C 1.990 178.816 176.870 -0.074 0.000 1.119 93 L CA 0.961 55.716 54.840 -0.143 0.000 0.790 93 L CB -0.609 41.429 42.059 -0.035 0.000 0.919 93 L HN 0.618 nan 8.230 nan 0.000 0.443 94 W N -0.495 120.804 121.300 -0.002 0.000 2.937 94 W HA 0.012 4.670 4.660 -0.002 0.000 0.245 94 W C 1.573 178.161 176.519 0.115 0.000 1.306 94 W CA -0.044 57.334 57.345 0.055 0.000 1.470 94 W CB -0.519 28.973 29.460 0.052 0.000 1.132 94 W HN 0.108 nan 8.180 nan 0.000 0.675 95 K N 0.935 121.153 120.400 -0.304 0.000 2.141 95 K HA -0.014 4.305 4.320 -0.001 0.000 0.202 95 K C 2.170 178.582 176.600 -0.313 0.000 1.045 95 K CA 0.752 56.842 56.287 -0.329 0.000 0.971 95 K CB -0.285 31.769 32.500 -0.743 0.000 0.795 95 K HN -0.123 nan 8.250 nan 0.000 0.459 96 V N 2.010 121.756 119.914 -0.280 0.000 2.380 96 V HA -0.255 3.864 4.120 -0.001 0.000 0.251 96 V C 2.206 178.282 176.094 -0.031 0.000 1.063 96 V CA 2.476 64.710 62.300 -0.109 0.000 1.055 96 V CB -0.785 30.990 31.823 -0.080 0.000 0.657 96 V HN 0.560 nan 8.190 nan 0.000 0.455 97 T N -3.635 110.900 114.554 -0.031 0.000 3.086 97 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 97 T C 1.477 176.139 174.700 -0.063 0.000 1.074 97 T CA 0.118 62.189 62.100 -0.047 0.000 0.988 97 T CB -0.341 68.504 68.868 -0.039 0.000 0.988 97 T HN 0.336 nan 8.240 nan 0.000 0.530 98 F N 3.996 123.850 119.950 -0.160 0.000 2.087 98 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 98 F C -1.136 174.445 175.800 -0.365 0.000 1.100 98 F CA 1.131 59.024 58.000 -0.179 0.000 1.226 98 F CB -1.182 37.614 39.000 -0.341 0.000 0.983 98 F HN 0.174 nan 8.300 nan 0.000 0.479 99 P HA -0.157 nan 4.420 nan 0.000 0.218 99 P C 2.075 178.668 177.300 -1.179 0.000 1.148 99 P CA 1.783 64.271 63.100 -1.021 0.000 0.822 99 P CB -0.136 31.059 31.700 -0.842 0.000 0.784 100 V N 0.393 119.884 119.914 -0.705 0.000 2.332 100 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 100 V C 2.516 178.394 176.094 -0.361 0.000 1.055 100 V CA 1.784 63.851 62.300 -0.389 0.000 1.038 100 V CB -0.959 30.758 31.823 -0.177 0.000 0.651 100 V HN 0.116 nan 8.190 nan 0.000 0.450 101 R N 0.160 120.327 120.500 -0.555 0.000 2.092 101 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 101 R C 2.424 178.470 176.300 -0.424 0.000 1.119 101 R CA 1.532 57.221 56.100 -0.685 0.000 0.970 101 R CB -1.220 28.194 30.300 -1.475 0.000 0.864 101 R HN 0.571 nan 8.270 nan 0.000 0.440 102 V N 0.569 120.169 119.914 -0.524 0.000 2.427 102 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 102 V C 1.961 178.026 176.094 -0.048 0.000 1.051 102 V CA 1.514 63.636 62.300 -0.297 0.000 1.048 102 V CB -0.562 31.033 31.823 -0.379 0.000 0.666 102 V HN -0.020 nan 8.190 nan 0.000 0.456 103 F N 1.673 121.592 119.950 -0.052 0.000 2.095 103 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 103 F C 2.496 178.316 175.800 0.034 0.000 1.104 103 F CA 2.010 60.016 58.000 0.009 0.000 1.232 103 F CB -1.773 37.224 39.000 -0.004 0.000 0.987 103 F HN 0.514 nan 8.300 nan 0.000 0.475 104 H N 0.093 119.243 119.070 0.133 0.000 2.319 104 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 104 H C 2.071 177.456 175.328 0.096 0.000 1.092 104 H CA 1.940 58.040 56.048 0.086 0.000 1.302 104 H CB -0.499 29.282 29.762 0.033 0.000 1.373 104 H HN 0.243 nan 8.280 nan 0.000 0.497 105 L N -0.396 120.816 121.223 -0.018 0.000 2.191 105 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 105 L C 1.938 178.796 176.870 -0.021 0.000 1.103 105 L CA 0.359 55.166 54.840 -0.056 0.000 0.769 105 L CB -0.267 41.804 42.059 0.020 0.000 0.908 105 L HN 0.324 nan 8.230 nan 0.000 0.438 106 L N -0.426 120.831 121.223 0.056 0.000 2.291 106 L HA 0.024 4.363 4.340 -0.001 0.000 0.214 106 L C 1.610 178.515 176.870 0.058 0.000 1.120 106 L CA 1.557 56.456 54.840 0.099 0.000 0.799 106 L CB -0.894 41.289 42.059 0.207 0.000 0.925 106 L HN 0.410 nan 8.230 nan 0.000 0.446 107 G N -1.650 107.155 108.800 0.009 0.000 2.143 107 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.175 107 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.175 107 G C 0.140 175.058 174.900 0.031 0.000 1.004 107 G CA -0.034 45.060 45.100 -0.010 0.000 0.671 107 G HN 0.057 nan 8.290 nan 0.000 0.512 108 V N 1.877 121.828 119.914 0.062 0.000 2.637 108 V HA 0.392 4.511 4.120 -0.001 0.000 0.296 108 V C 1.298 177.440 176.094 0.080 0.000 1.046 108 V CA 1.039 63.374 62.300 0.058 0.000 1.066 108 V CB 1.517 33.366 31.823 0.043 0.000 0.968 108 V HN 0.552 nan 8.190 nan 0.000 0.483 109 D N 1.474 121.909 120.400 0.059 0.000 2.449 109 D HA 0.070 4.709 4.640 -0.001 0.000 0.210 109 D C 0.422 176.756 176.300 0.058 0.000 1.094 109 D CA 0.073 54.116 54.000 0.071 0.000 0.846 109 D CB 0.594 41.428 40.800 0.057 0.000 1.003 109 D HN 0.483 nan 8.370 nan 0.000 0.504 110 T N 0.817 115.395 114.554 0.038 0.000 2.886 110 T HA 0.528 4.878 4.350 -0.001 0.000 0.292 110 T C -1.220 173.494 174.700 0.023 0.000 1.012 110 T CA -0.657 61.465 62.100 0.037 0.000 0.982 110 T CB 2.165 71.050 68.868 0.029 0.000 1.018 110 T HN 0.076 nan 8.240 nan 0.000 0.451 111 L N 4.358 125.609 121.223 0.048 0.000 2.333 111 L HA 0.815 5.154 4.340 -0.001 0.000 0.280 111 L C -0.595 176.331 176.870 0.093 0.000 1.004 111 L CA -0.776 54.090 54.840 0.043 0.000 0.820 111 L CB 1.450 43.545 42.059 0.061 0.000 1.247 111 L HN 0.516 nan 8.230 nan 0.000 0.416 112 V N 6.643 126.613 119.914 0.093 0.000 2.398 112 V HA 0.745 4.864 4.120 -0.001 0.000 0.286 112 V C -0.811 175.312 176.094 0.050 0.000 1.026 112 V CA -0.315 62.087 62.300 0.170 0.000 0.868 112 V CB 1.747 33.757 31.823 0.311 0.000 0.982 112 V HN 0.679 nan 8.190 nan 0.000 0.443 113 V N 3.711 123.620 119.914 -0.008 0.000 2.417 113 V HA 0.880 4.999 4.120 -0.001 0.000 0.291 113 V C 0.142 176.035 176.094 -0.334 0.000 1.024 113 V CA 0.233 62.459 62.300 -0.124 0.000 0.861 113 V CB 0.953 32.720 31.823 -0.092 0.000 0.985 113 V HN 1.151 nan 8.190 nan 0.000 0.436 114 T N 1.896 116.224 114.554 -0.378 0.000 2.885 114 T HA 0.699 5.048 4.350 -0.001 0.000 0.285 114 T C -0.638 173.866 174.700 -0.326 0.000 1.019 114 T CA -0.621 61.120 62.100 -0.599 0.000 1.010 114 T CB 1.795 70.314 68.868 -0.581 0.000 1.022 114 T HN 1.173 nan 8.240 nan 0.000 0.466 115 N N 0.426 118.956 118.700 -0.284 0.000 2.591 115 N HA 0.522 5.261 4.740 -0.001 0.000 0.263 115 N C -1.081 174.425 175.510 -0.006 0.000 1.308 115 N CA -1.248 51.745 53.050 -0.095 0.000 0.837 115 N CB 2.014 40.449 38.487 -0.088 0.000 1.548 115 N HN 0.894 nan 8.380 nan 0.000 0.493 116 A N 0.436 123.304 122.820 0.081 0.000 2.354 116 A HA 0.747 5.066 4.320 -0.001 0.000 0.269 116 A C -0.233 177.457 177.584 0.177 0.000 1.109 116 A CA -0.119 51.985 52.037 0.112 0.000 0.800 116 A CB 0.352 19.428 19.000 0.126 0.000 1.045 116 A HN 0.975 nan 8.150 nan 0.000 0.489 117 A N 1.221 124.139 122.820 0.163 0.000 2.547 117 A HA 0.709 5.028 4.320 -0.001 0.000 0.297 117 A C 0.072 177.740 177.584 0.140 0.000 1.056 117 A CA 0.001 52.160 52.037 0.204 0.000 0.688 117 A CB 1.044 20.207 19.000 0.272 0.000 1.282 117 A HN 1.895 nan 8.150 nan 0.000 0.400 118 G N 0.437 109.316 108.800 0.131 0.000 2.390 118 G HA2 0.520 4.479 3.960 -0.001 0.000 0.270 118 G HA3 0.520 4.479 3.960 -0.001 0.000 0.270 118 G C 0.450 175.407 174.900 0.096 0.000 1.211 118 G CA 0.261 45.416 45.100 0.093 0.000 0.842 118 G HN 1.308 nan 8.290 nan 0.000 0.519 119 G N 0.827 109.689 108.800 0.103 0.000 2.364 119 G HA2 0.381 4.340 3.960 -0.001 0.000 0.267 119 G HA3 0.381 4.340 3.960 -0.001 0.000 0.267 119 G C 0.757 175.713 174.900 0.093 0.000 1.233 119 G CA -0.460 44.745 45.100 0.175 0.000 0.885 119 G HN 0.521 nan 8.290 nan 0.000 0.490 120 L N 2.405 123.676 121.223 0.079 0.000 2.262 120 L HA 0.160 4.499 4.340 -0.001 0.000 0.197 120 L C 1.548 178.357 176.870 -0.101 0.000 1.073 120 L CA -0.191 54.640 54.840 -0.014 0.000 0.800 120 L CB -0.217 41.831 42.059 -0.018 0.000 0.987 120 L HN 0.434 nan 8.230 nan 0.000 0.470 121 N N 1.404 119.969 118.700 -0.225 0.000 2.411 121 N HA -0.036 4.703 4.740 -0.001 0.000 0.265 121 N C -1.831 173.428 175.510 -0.419 0.000 1.266 121 N CA -0.864 51.902 53.050 -0.473 0.000 0.889 121 N CB 1.426 39.303 38.487 -1.015 0.000 1.069 121 N HN -0.085 nan 8.380 nan 0.000 0.476 122 P HA -0.135 nan 4.420 nan 0.000 0.220 122 P C 0.587 177.804 177.300 -0.138 0.000 1.144 122 P CA 1.316 64.323 63.100 -0.155 0.000 0.800 122 P CB 0.314 31.942 31.700 -0.120 0.000 0.772 123 K N -1.790 118.471 120.400 -0.232 0.000 2.444 123 K HA 0.101 4.420 4.320 -0.001 0.000 0.193 123 K C 0.300 176.945 176.600 0.074 0.000 1.024 123 K CA 0.168 56.390 56.287 -0.108 0.000 1.077 123 K CB -0.150 32.277 32.500 -0.122 0.000 0.833 123 K HN 0.188 nan 8.250 nan 0.000 0.517 124 F N 2.366 122.298 119.950 -0.029 0.000 2.404 124 F HA 0.221 4.747 4.527 -0.002 0.000 0.345 124 F C 0.981 176.767 175.800 -0.024 0.000 1.110 124 F CA -1.239 56.742 58.000 -0.031 0.000 1.130 124 F CB 0.654 39.636 39.000 -0.030 0.000 1.129 124 F HN -0.167 nan 8.300 nan 0.000 0.500 125 E N 1.447 121.747 120.200 0.166 0.000 2.239 125 E HA 0.419 4.768 4.350 -0.001 0.000 0.261 125 E C -0.525 176.104 176.600 0.050 0.000 1.016 125 E CA -0.913 55.536 56.400 0.082 0.000 0.882 125 E CB 1.825 31.557 29.700 0.053 0.000 1.190 125 E HN 0.344 nan 8.360 nan 0.000 0.415 126 V N -1.730 118.202 119.914 0.030 0.000 2.740 126 V HA 0.507 4.626 4.120 -0.001 0.000 0.303 126 V C 1.097 177.193 176.094 0.002 0.000 1.054 126 V CA 0.550 62.858 62.300 0.013 0.000 1.106 126 V CB 0.217 32.044 31.823 0.007 0.000 0.957 126 V HN 0.893 nan 8.190 nan 0.000 0.486 127 G N 2.455 111.250 108.800 -0.008 0.000 2.176 127 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 127 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 127 G C -0.095 174.785 174.900 -0.033 0.000 0.979 127 G CA 0.244 45.339 45.100 -0.009 0.000 0.641 127 G HN 0.948 nan 8.290 nan 0.000 0.530 128 D N 0.315 120.671 120.400 -0.074 0.000 2.382 128 D HA 0.455 5.094 4.640 -0.001 0.000 0.245 128 D C 1.035 177.205 176.300 -0.217 0.000 1.120 128 D CA 0.067 53.970 54.000 -0.161 0.000 0.890 128 D CB 0.680 41.330 40.800 -0.250 0.000 1.201 128 D HN 0.340 nan 8.370 nan 0.000 0.433 129 I N 2.479 122.875 120.570 -0.291 0.000 2.365 129 I HA 0.221 4.390 4.170 -0.001 0.000 0.291 129 I C 0.339 176.188 176.117 -0.447 0.000 1.004 129 I CA -0.351 60.743 61.300 -0.345 0.000 1.311 129 I CB 1.059 38.733 38.000 -0.543 0.000 1.401 129 I HN 0.131 nan 8.210 nan 0.000 0.491 130 M N 7.356 126.761 119.600 -0.324 0.000 2.134 130 M HA 0.392 4.871 4.480 -0.001 0.000 0.310 130 M C -1.133 175.062 176.300 -0.175 0.000 0.966 130 M CA -0.773 54.319 55.300 -0.346 0.000 0.922 130 M CB 1.268 33.612 32.600 -0.426 0.000 1.537 130 M HN 0.454 nan 8.290 nan 0.000 0.424 131 L N 6.041 127.160 121.223 -0.173 0.000 2.584 131 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 131 L C -0.156 176.601 176.870 -0.189 0.000 1.195 131 L CA 0.438 55.201 54.840 -0.129 0.000 0.920 131 L CB 0.051 42.073 42.059 -0.061 0.000 1.173 131 L HN 0.714 nan 8.230 nan 0.000 0.489 132 I N 4.930 125.320 120.570 -0.299 0.000 2.436 132 I HA 0.012 4.182 4.170 -0.001 0.000 0.289 132 I C 1.343 177.131 176.117 -0.548 0.000 1.083 132 I CA 0.186 61.222 61.300 -0.441 0.000 1.372 132 I CB 0.708 38.332 38.000 -0.626 0.000 1.408 132 I HN 0.657 nan 8.210 nan 0.000 0.516 133 R N 3.402 123.683 120.500 -0.364 0.000 2.156 133 R HA 0.084 4.423 4.340 -0.001 0.000 0.207 133 R C 0.074 176.217 176.300 -0.263 0.000 1.040 133 R CA 0.782 56.747 56.100 -0.224 0.000 1.013 133 R CB 0.441 30.694 30.300 -0.078 0.000 0.931 133 R HN 0.724 nan 8.270 nan 0.000 0.465 134 D N -1.351 118.833 120.400 -0.360 0.000 2.692 134 D HA 0.139 4.778 4.640 -0.001 0.000 0.290 134 D C -1.658 174.597 176.300 -0.075 0.000 1.281 134 D CA -0.515 53.397 54.000 -0.147 0.000 0.804 134 D CB 1.273 42.056 40.800 -0.028 0.000 1.331 134 D HN 0.320 nan 8.370 nan 0.000 0.432 135 H N -0.932 118.223 119.070 0.142 0.000 2.946 135 H HA 0.703 5.258 4.556 -0.001 0.000 0.365 135 H C -0.867 174.506 175.328 0.075 0.000 1.197 135 H CA -0.990 55.146 56.048 0.146 0.000 1.131 135 H CB 1.536 31.460 29.762 0.269 0.000 1.849 135 H HN 0.233 nan 8.280 nan 0.000 0.555 136 I N 2.035 122.758 120.570 0.255 0.000 2.436 136 I HA 0.103 4.272 4.170 -0.001 0.000 0.289 136 I C -0.370 175.680 176.117 -0.112 0.000 1.010 136 I CA -0.724 60.611 61.300 0.058 0.000 1.098 136 I CB 1.694 39.691 38.000 -0.004 0.000 1.266 136 I HN 0.510 nan 8.210 nan 0.000 0.434 137 N N 6.592 125.096 118.700 -0.326 0.000 2.955 137 N HA 0.213 4.952 4.740 -0.001 0.000 0.242 137 N C 0.532 175.666 175.510 -0.626 0.000 1.123 137 N CA -0.357 52.450 53.050 -0.405 0.000 0.949 137 N CB 0.741 39.048 38.487 -0.301 0.000 1.214 137 N HN 0.462 nan 8.380 nan 0.000 0.504 138 L N 3.744 124.726 121.223 -0.401 0.000 2.017 138 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 138 L C -0.539 176.290 176.870 -0.069 0.000 1.073 138 L CA 1.688 56.399 54.840 -0.215 0.000 0.745 138 L CB -1.688 40.332 42.059 -0.065 0.000 0.894 138 L HN 0.407 nan 8.230 nan 0.000 0.432 139 P HA -0.131 nan 4.420 nan 0.000 0.216 139 P C 1.668 178.976 177.300 0.013 0.000 1.153 139 P CA 1.718 64.812 63.100 -0.011 0.000 0.858 139 P CB -0.204 31.483 31.700 -0.022 0.000 0.789 140 G N -1.108 107.672 108.800 -0.033 0.000 2.418 140 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 140 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 140 G C 1.261 176.257 174.900 0.160 0.000 1.158 140 G CA 0.325 45.440 45.100 0.025 0.000 0.771 140 G HN 0.085 nan 8.290 nan 0.000 0.545 141 F N 2.260 122.235 119.950 0.041 0.000 2.147 141 F HA -0.132 4.394 4.527 -0.002 0.000 0.301 141 F C 2.880 178.700 175.800 0.033 0.000 1.084 141 F CA 1.244 59.267 58.000 0.040 0.000 1.268 141 F CB -0.687 38.334 39.000 0.036 0.000 1.009 141 F HN 0.319 nan 8.300 nan 0.000 0.486 142 S N -1.671 114.167 115.700 0.230 0.000 2.575 142 S HA 0.527 4.996 4.470 -0.001 0.000 0.237 142 S C 1.368 176.025 174.600 0.094 0.000 0.975 142 S CA 0.307 58.588 58.200 0.135 0.000 0.960 142 S CB 0.435 63.703 63.200 0.114 0.000 0.822 142 S HN 0.560 nan 8.310 nan 0.000 0.472 143 G N 0.897 109.756 108.800 0.099 0.000 2.481 143 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.200 143 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.200 143 G C -0.031 174.908 174.900 0.065 0.000 1.012 143 G CA -0.503 44.642 45.100 0.075 0.000 0.676 143 G HN 0.409 nan 8.290 nan 0.000 0.488 144 Q N 1.702 121.535 119.800 0.055 0.000 2.534 144 Q HA 0.315 4.654 4.340 -0.001 0.000 0.223 144 Q C -0.543 175.475 176.000 0.029 0.000 1.239 144 Q CA 0.161 55.987 55.803 0.038 0.000 0.936 144 Q CB 0.320 29.071 28.738 0.022 0.000 1.457 144 Q HN 0.544 nan 8.270 nan 0.000 0.547 145 N N 2.878 121.602 118.700 0.039 0.000 2.397 145 N HA 0.238 4.977 4.740 -0.001 0.000 0.291 145 N C -2.274 173.256 175.510 0.034 0.000 1.065 145 N CA -1.670 51.397 53.050 0.028 0.000 0.884 145 N CB 2.180 40.692 38.487 0.041 0.000 1.551 145 N HN 0.009 nan 8.380 nan 0.000 0.487 146 P HA -0.021 nan 4.420 nan 0.000 0.230 146 P C 1.013 178.327 177.300 0.023 0.000 1.158 146 P CA 0.364 63.495 63.100 0.051 0.000 0.769 146 P CB 0.573 32.284 31.700 0.019 0.000 0.807 147 L N -0.982 120.214 121.223 -0.044 0.000 2.592 147 L HA 0.204 4.543 4.340 -0.001 0.000 0.227 147 L C 1.452 178.284 176.870 -0.063 0.000 1.127 147 L CA -0.174 54.591 54.840 -0.125 0.000 0.884 147 L CB -1.229 40.701 42.059 -0.216 0.000 1.065 147 L HN -0.089 nan 8.230 nan 0.000 0.457 148 R N 0.257 120.758 120.500 0.001 0.000 2.623 148 R HA 0.389 4.728 4.340 -0.001 0.000 0.271 148 R C 0.550 176.851 176.300 0.002 0.000 1.043 148 R CA 1.035 57.145 56.100 0.016 0.000 1.083 148 R CB 0.137 30.466 30.300 0.049 0.000 0.974 148 R HN 0.320 nan 8.270 nan 0.000 0.436 149 G N 3.611 112.405 108.800 -0.010 0.000 2.526 149 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.250 149 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.250 149 G C -2.561 172.319 174.900 -0.034 0.000 1.289 149 G CA -0.903 44.181 45.100 -0.027 0.000 0.947 149 G HN 0.567 nan 8.290 nan 0.000 0.517 150 P HA 0.301 nan 4.420 nan 0.000 0.265 150 P C -0.170 177.128 177.300 -0.003 0.000 1.193 150 P CA 0.111 63.198 63.100 -0.021 0.000 0.765 150 P CB 0.502 32.192 31.700 -0.017 0.000 0.823 151 N N 1.948 120.642 118.700 -0.009 0.000 2.456 151 N HA 0.170 4.909 4.740 -0.001 0.000 0.288 151 N C -1.078 174.476 175.510 0.072 0.000 1.059 151 N CA -0.380 52.689 53.050 0.032 0.000 0.946 151 N CB 0.642 39.118 38.487 -0.018 0.000 1.150 151 N HN 0.164 nan 8.380 nan 0.000 0.479 152 D N 2.167 122.667 120.400 0.166 0.000 2.427 152 D HA 0.146 4.785 4.640 -0.001 0.000 0.226 152 D C 0.125 176.462 176.300 0.060 0.000 1.076 152 D CA -0.125 53.935 54.000 0.100 0.000 0.849 152 D CB 0.826 41.711 40.800 0.142 0.000 1.052 152 D HN 0.613 nan 8.370 nan 0.000 0.515 153 E N 1.966 122.151 120.200 -0.024 0.000 2.401 153 E HA -0.121 4.228 4.350 -0.001 0.000 0.199 153 E C 1.425 177.962 176.600 -0.105 0.000 1.023 153 E CA 0.477 56.846 56.400 -0.052 0.000 0.859 153 E CB 0.409 30.076 29.700 -0.054 0.000 0.780 153 E HN 0.368 nan 8.360 nan 0.000 0.523 154 R N -0.486 119.896 120.500 -0.197 0.000 2.189 154 R HA -0.087 4.252 4.340 -0.001 0.000 0.223 154 R C 1.368 177.548 176.300 -0.200 0.000 1.092 154 R CA 0.871 56.809 56.100 -0.270 0.000 0.989 154 R CB 0.047 30.032 30.300 -0.525 0.000 0.876 154 R HN 0.140 nan 8.270 nan 0.000 0.457 155 F N -1.159 118.760 119.950 -0.051 0.000 2.383 155 F HA 0.323 4.849 4.527 -0.001 0.000 0.287 155 F C 1.424 176.957 175.800 -0.444 0.000 1.069 155 F CA 0.735 58.625 58.000 -0.183 0.000 1.402 155 F CB 0.007 38.961 39.000 -0.078 0.000 1.116 155 F HN 0.045 nan 8.300 nan 0.000 0.549 156 G N -1.156 107.455 108.800 -0.315 0.000 2.348 156 G HA2 0.204 4.163 3.960 -0.001 0.000 0.296 156 G HA3 0.204 4.163 3.960 -0.001 0.000 0.296 156 G C -1.827 172.918 174.900 -0.258 0.000 1.258 156 G CA -0.867 43.886 45.100 -0.578 0.000 0.868 156 G HN -0.195 nan 8.290 nan 0.000 0.488 157 D N -0.488 119.827 120.400 -0.141 0.000 2.358 157 D HA 0.365 5.004 4.640 -0.001 0.000 0.244 157 D C 1.459 177.818 176.300 0.098 0.000 1.163 157 D CA -0.490 53.526 54.000 0.027 0.000 0.945 157 D CB 1.725 42.558 40.800 0.055 0.000 1.152 157 D HN 0.415 nan 8.370 nan 0.000 0.451 158 R N 0.249 120.685 120.500 -0.107 0.000 2.127 158 R HA -0.081 4.258 4.340 -0.001 0.000 0.238 158 R C -0.175 175.740 176.300 -0.643 0.000 1.134 158 R CA 1.374 57.198 56.100 -0.459 0.000 0.975 158 R CB -0.088 29.759 30.300 -0.756 0.000 0.865 158 R HN 0.327 nan 8.270 nan 0.000 0.447 159 F N 1.386 121.395 119.950 0.099 0.000 2.931 159 F HA 0.391 4.917 4.527 -0.002 0.000 0.375 159 F C -2.183 173.670 175.800 0.089 0.000 1.243 159 F CA -2.718 55.329 58.000 0.080 0.000 1.206 159 F CB 1.308 40.343 39.000 0.057 0.000 1.643 159 F HN -0.054 nan 8.300 nan 0.000 0.593 160 P HA 0.503 nan 4.420 nan 0.000 0.284 160 P C -0.450 176.942 177.300 0.153 0.000 1.253 160 P CA -0.299 62.912 63.100 0.186 0.000 0.800 160 P CB 1.680 33.506 31.700 0.211 0.000 0.961 161 A N 3.278 126.165 122.820 0.112 0.000 2.407 161 A HA 0.391 4.711 4.320 -0.001 0.000 0.248 161 A C 0.939 178.564 177.584 0.068 0.000 1.082 161 A CA -0.165 51.924 52.037 0.087 0.000 0.785 161 A CB -0.021 19.018 19.000 0.065 0.000 1.020 161 A HN 0.526 nan 8.150 nan 0.000 0.489 162 M N 1.853 121.490 119.600 0.061 0.000 2.306 162 M HA 0.025 4.504 4.480 -0.001 0.000 0.292 162 M C 1.735 178.030 176.300 -0.009 0.000 1.018 162 M CA 0.818 56.135 55.300 0.027 0.000 1.007 162 M CB -0.533 32.105 32.600 0.062 0.000 1.510 162 M HN 0.933 nan 8.290 nan 0.000 0.537 163 S N 0.789 116.500 115.700 0.018 0.000 2.474 163 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 163 S C 0.889 175.504 174.600 0.023 0.000 0.997 163 S CA 1.255 59.467 58.200 0.020 0.000 0.949 163 S CB -0.467 62.753 63.200 0.033 0.000 0.766 163 S HN 0.506 nan 8.310 nan 0.000 0.517 164 D N 0.511 120.921 120.400 0.016 0.000 2.559 164 D HA 0.504 5.143 4.640 -0.001 0.000 0.234 164 D C 1.268 177.562 176.300 -0.010 0.000 1.226 164 D CA 0.179 54.193 54.000 0.023 0.000 0.830 164 D CB 0.100 40.916 40.800 0.026 0.000 1.028 164 D HN 0.298 nan 8.370 nan 0.000 0.492 165 A N 0.027 122.804 122.820 -0.070 0.000 1.883 165 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 165 A C 0.362 177.729 177.584 -0.362 0.000 1.186 165 A CA 0.824 52.709 52.037 -0.254 0.000 0.624 165 A CB -0.858 17.886 19.000 -0.428 0.000 0.822 165 A HN 0.347 nan 8.150 nan 0.000 0.444 166 Y N 0.648 120.948 120.300 0.001 0.000 2.425 166 Y HA 0.356 4.905 4.550 -0.002 0.000 0.347 166 Y C 0.059 175.999 175.900 0.066 0.000 0.976 166 Y CA -1.353 56.761 58.100 0.023 0.000 1.190 166 Y CB 0.169 38.617 38.460 -0.020 0.000 1.136 166 Y HN 0.262 nan 8.280 nan 0.000 0.517 167 D N 3.330 123.846 120.400 0.193 0.000 2.554 167 D HA -0.101 4.538 4.640 -0.001 0.000 0.251 167 D C 1.542 177.958 176.300 0.194 0.000 1.213 167 D CA 0.460 54.562 54.000 0.171 0.000 0.900 167 D CB 0.647 41.550 40.800 0.171 0.000 1.135 167 D HN 0.609 nan 8.370 nan 0.000 0.522 168 R N 2.549 123.132 120.500 0.138 0.000 2.091 168 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 168 R C 1.319 177.688 176.300 0.116 0.000 1.136 168 R CA 1.822 57.995 56.100 0.121 0.000 0.959 168 R CB -0.283 30.069 30.300 0.086 0.000 0.856 168 R HN 0.478 nan 8.270 nan 0.000 0.437 169 T N 1.241 115.854 114.554 0.097 0.000 2.701 169 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 169 T C 1.888 176.636 174.700 0.079 0.000 1.040 169 T CA 1.636 63.780 62.100 0.074 0.000 1.147 169 T CB -0.122 68.777 68.868 0.051 0.000 0.865 169 T HN 0.245 nan 8.240 nan 0.000 0.426 170 M N 0.561 120.219 119.600 0.097 0.000 2.202 170 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 170 M C 2.482 178.878 176.300 0.160 0.000 1.063 170 M CA 1.492 56.827 55.300 0.058 0.000 1.097 170 M CB -0.351 32.281 32.600 0.053 0.000 1.382 170 M HN 0.173 nan 8.290 nan 0.000 0.413 171 R N -0.219 120.454 120.500 0.289 0.000 2.062 171 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 171 R C 2.125 178.542 176.300 0.194 0.000 1.136 171 R CA 1.429 57.724 56.100 0.326 0.000 0.948 171 R CB -0.478 29.969 30.300 0.245 0.000 0.845 171 R HN 0.423 nan 8.270 nan 0.000 0.430 172 Q N 0.109 119.987 119.800 0.129 0.000 2.152 172 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 172 Q C 2.114 178.161 176.000 0.077 0.000 0.985 172 Q CA 1.640 57.497 55.803 0.091 0.000 0.863 172 Q CB -0.009 28.770 28.738 0.069 0.000 0.904 172 Q HN 0.082 nan 8.270 nan 0.000 0.422 173 R N -0.452 120.083 120.500 0.058 0.000 2.062 173 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 173 R C 2.003 178.318 176.300 0.026 0.000 1.128 173 R CA 1.365 57.475 56.100 0.018 0.000 0.960 173 R CB -0.453 29.827 30.300 -0.034 0.000 0.855 173 R HN 0.287 nan 8.270 nan 0.000 0.432 174 A N 0.239 123.085 122.820 0.043 0.000 1.933 174 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 174 A C 1.882 179.610 177.584 0.240 0.000 1.175 174 A CA 1.070 53.169 52.037 0.103 0.000 0.628 174 A CB -0.551 18.572 19.000 0.206 0.000 0.814 174 A HN 0.217 nan 8.150 nan 0.000 0.444 175 L N 0.716 122.054 121.223 0.190 0.000 1.971 175 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 175 L C 3.095 180.078 176.870 0.190 0.000 1.072 175 L CA 2.733 57.669 54.840 0.161 0.000 0.758 175 L CB -0.937 41.183 42.059 0.101 0.000 0.889 175 L HN 0.593 nan 8.230 nan 0.000 0.433 176 S N -3.046 112.735 115.700 0.136 0.000 2.406 176 S HA -0.159 4.310 4.470 -0.001 0.000 0.228 176 S C 1.917 176.592 174.600 0.125 0.000 1.020 176 S CA 1.363 59.633 58.200 0.117 0.000 0.965 176 S CB -0.937 62.306 63.200 0.072 0.000 0.798 176 S HN 0.433 nan 8.310 nan 0.000 0.488 177 T N 1.249 115.875 114.554 0.119 0.000 2.849 177 T HA -0.120 4.229 4.350 -0.001 0.000 0.270 177 T C 1.205 176.000 174.700 0.159 0.000 1.066 177 T CA 1.269 63.424 62.100 0.091 0.000 1.130 177 T CB -0.563 68.325 68.868 0.033 0.000 0.864 177 T HN 0.648 nan 8.240 nan 0.000 0.481 178 W N 3.157 124.499 121.300 0.070 0.000 2.342 178 W HA -0.204 4.455 4.660 -0.001 0.000 0.297 178 W C 1.860 178.414 176.519 0.057 0.000 1.213 178 W CA 1.542 58.948 57.345 0.101 0.000 1.251 178 W CB -0.120 29.401 29.460 0.102 0.000 1.136 178 W HN 0.373 nan 8.180 nan 0.000 0.526 179 K N 0.282 120.719 120.400 0.062 0.000 2.360 179 K HA -0.203 4.116 4.320 -0.001 0.000 0.201 179 K C 1.684 178.208 176.600 -0.126 0.000 1.046 179 K CA 1.497 57.754 56.287 -0.049 0.000 0.945 179 K CB -0.694 31.826 32.500 0.033 0.000 0.750 179 K HN 0.297 nan 8.250 nan 0.000 0.464 180 Q N 0.112 119.843 119.800 -0.116 0.000 2.311 180 Q HA 0.092 4.432 4.340 -0.001 0.000 0.203 180 Q C 1.997 177.883 176.000 -0.191 0.000 0.954 180 Q CA 0.745 56.476 55.803 -0.119 0.000 0.885 180 Q CB 0.045 28.736 28.738 -0.078 0.000 0.963 180 Q HN 0.306 nan 8.270 nan 0.000 0.471 181 M N -0.920 118.479 119.600 -0.336 0.000 2.213 181 M HA -0.012 4.467 4.480 -0.001 0.000 0.263 181 M C 1.189 177.262 176.300 -0.379 0.000 1.062 181 M CA 1.312 56.342 55.300 -0.451 0.000 1.105 181 M CB -0.935 31.097 32.600 -0.947 0.000 1.385 181 M HN 0.392 nan 8.290 nan 0.000 0.417 182 G N 2.192 110.781 108.800 -0.351 0.000 2.314 182 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.292 182 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.292 182 G C -0.209 174.567 174.900 -0.207 0.000 1.059 182 G CA 0.072 45.041 45.100 -0.217 0.000 0.982 182 G HN 0.441 nan 8.290 nan 0.000 0.505 183 E N -0.159 119.865 120.200 -0.294 0.000 2.231 183 E HA 0.201 4.551 4.350 -0.001 0.000 0.277 183 E C 1.405 178.021 176.600 0.026 0.000 0.999 183 E CA -0.602 55.716 56.400 -0.137 0.000 0.827 183 E CB 1.014 30.618 29.700 -0.160 0.000 1.101 183 E HN 0.537 nan 8.360 nan 0.000 0.393 184 Q N 2.149 121.977 119.800 0.046 0.000 2.466 184 Q HA -0.010 4.329 4.340 -0.001 0.000 0.210 184 Q C -0.153 175.912 176.000 0.109 0.000 0.961 184 Q CA 0.678 56.520 55.803 0.066 0.000 0.953 184 Q CB 0.345 29.105 28.738 0.037 0.000 1.011 184 Q HN 0.144 nan 8.270 nan 0.000 0.516 185 R N 1.006 121.617 120.500 0.186 0.000 2.621 185 R HA 0.360 4.699 4.340 -0.001 0.000 0.284 185 R C -0.551 175.931 176.300 0.302 0.000 0.998 185 R CA -0.610 55.604 56.100 0.189 0.000 0.895 185 R CB 1.622 32.002 30.300 0.134 0.000 1.195 185 R HN 0.133 nan 8.270 nan 0.000 0.450 186 E N 1.630 121.900 120.200 0.116 0.000 2.383 186 E HA 0.049 4.399 4.350 -0.001 0.000 0.264 186 E C -0.183 176.128 176.600 -0.482 0.000 1.050 186 E CA -0.660 55.704 56.400 -0.059 0.000 0.896 186 E CB 0.945 30.621 29.700 -0.041 0.000 0.982 186 E HN 0.224 nan 8.360 nan 0.000 0.424 187 L N 4.185 124.759 121.223 -1.083 0.000 2.369 187 L HA 0.019 4.358 4.340 -0.001 0.000 0.279 187 L C -0.081 176.445 176.870 -0.574 0.000 1.108 187 L CA 0.100 54.190 54.840 -1.249 0.000 0.852 187 L CB 0.366 41.522 42.059 -1.504 0.000 1.169 187 L HN 0.211 nan 8.230 nan 0.000 0.452 188 Q N 4.183 123.692 119.800 -0.484 0.000 2.299 188 Q HA 0.298 4.637 4.340 -0.001 0.000 0.246 188 Q C -0.566 175.307 176.000 -0.211 0.000 0.935 188 Q CA 0.004 55.637 55.803 -0.283 0.000 0.887 188 Q CB 1.254 29.697 28.738 -0.491 0.000 1.223 188 Q HN 0.633 nan 8.270 nan 0.000 0.439 189 E N -0.549 119.616 120.200 -0.058 0.000 2.227 189 E HA 0.739 5.088 4.350 -0.001 0.000 0.268 189 E C -0.824 175.811 176.600 0.058 0.000 0.907 189 E CA -0.606 55.775 56.400 -0.031 0.000 0.786 189 E CB 1.692 31.384 29.700 -0.013 0.000 1.191 189 E HN 0.731 nan 8.360 nan 0.000 0.411 190 G N 0.826 109.639 108.800 0.022 0.000 2.349 190 G HA2 0.198 4.157 3.960 -0.001 0.000 0.294 190 G HA3 0.198 4.157 3.960 -0.001 0.000 0.294 190 G C -1.267 173.647 174.900 0.024 0.000 1.380 190 G CA -0.711 44.439 45.100 0.082 0.000 0.811 190 G HN 0.367 nan 8.290 nan 0.000 0.519 191 T N 0.759 115.345 114.554 0.054 0.000 2.771 191 T HA 0.435 4.784 4.350 -0.001 0.000 0.291 191 T C -0.899 173.862 174.700 0.102 0.000 0.954 191 T CA 0.119 62.246 62.100 0.045 0.000 1.045 191 T CB 0.921 69.813 68.868 0.040 0.000 0.917 191 T HN 0.453 nan 8.240 nan 0.000 0.484 192 Y N 4.012 124.299 120.300 -0.022 0.000 2.327 192 Y HA 0.535 5.084 4.550 -0.001 0.000 0.336 192 Y C -0.303 175.621 175.900 0.040 0.000 1.035 192 Y CA -0.730 57.375 58.100 0.008 0.000 1.165 192 Y CB 0.800 39.249 38.460 -0.018 0.000 1.181 192 Y HN 0.417 nan 8.280 nan 0.000 0.494 193 V N 9.186 128.839 119.914 -0.435 0.000 2.398 193 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 193 V C -0.483 175.270 176.094 -0.567 0.000 1.026 193 V CA -0.800 61.295 62.300 -0.343 0.000 0.868 193 V CB 1.094 32.806 31.823 -0.185 0.000 0.982 193 V HN 0.964 nan 8.190 nan 0.000 0.443 194 M N 7.055 126.480 119.600 -0.292 0.000 2.216 194 M HA 0.589 5.068 4.480 -0.001 0.000 0.356 194 M C -1.469 174.764 176.300 -0.112 0.000 1.205 194 M CA -0.062 55.140 55.300 -0.164 0.000 1.122 194 M CB 1.458 34.064 32.600 0.011 0.000 1.571 194 M HN 0.565 nan 8.290 nan 0.000 0.464 195 V N 4.078 123.952 119.914 -0.067 0.000 2.876 195 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 195 V C 0.445 176.549 176.094 0.017 0.000 1.085 195 V CA -0.066 62.215 62.300 -0.031 0.000 0.945 195 V CB 2.065 33.863 31.823 -0.042 0.000 1.017 195 V HN 1.052 nan 8.190 nan 0.000 0.428 196 A N 3.178 126.010 122.820 0.020 0.000 1.930 196 A HA 0.486 4.805 4.320 -0.001 0.000 0.215 196 A C 1.422 179.062 177.584 0.093 0.000 1.176 196 A CA 1.450 53.521 52.037 0.058 0.000 0.632 196 A CB -0.911 18.110 19.000 0.036 0.000 0.819 196 A HN 2.254 nan 8.150 nan 0.000 0.445 197 G N -0.571 108.226 108.800 -0.004 0.000 2.601 197 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 197 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 197 G C -0.957 173.876 174.900 -0.111 0.000 1.294 197 G CA 0.150 45.177 45.100 -0.122 0.000 0.912 197 G HN 0.431 nan 8.290 nan 0.000 0.574 198 P HA 0.147 nan 4.420 nan 0.000 0.240 198 P C 1.012 177.964 177.300 -0.581 0.000 1.190 198 P CA 1.139 63.854 63.100 -0.642 0.000 0.781 198 P CB -0.134 31.140 31.700 -0.711 0.000 0.931 199 S N -0.096 115.392 115.700 -0.353 0.000 2.576 199 S HA 0.277 4.746 4.470 -0.001 0.000 0.276 199 S C 0.170 174.605 174.600 -0.275 0.000 1.339 199 S CA -0.601 57.427 58.200 -0.286 0.000 1.039 199 S CB 0.008 63.135 63.200 -0.122 0.000 0.902 199 S HN -0.145 nan 8.310 nan 0.000 0.516 200 F N 1.104 121.006 119.950 -0.079 0.000 2.426 200 F HA 0.368 4.895 4.527 -0.002 0.000 0.309 200 F C 1.209 176.984 175.800 -0.041 0.000 1.246 200 F CA -0.481 57.487 58.000 -0.054 0.000 1.229 200 F CB 0.247 39.222 39.000 -0.040 0.000 1.255 200 F HN 0.530 nan 8.300 nan 0.000 0.558 201 E N -0.654 119.674 120.200 0.214 0.000 2.283 201 E HA 0.308 4.657 4.350 -0.001 0.000 0.271 201 E C -0.188 176.446 176.600 0.057 0.000 1.031 201 E CA -0.602 55.852 56.400 0.090 0.000 0.868 201 E CB 0.784 30.521 29.700 0.061 0.000 1.094 201 E HN 0.541 nan 8.360 nan 0.000 0.401 202 T N -1.749 112.825 114.554 0.034 0.000 2.849 202 T HA 0.123 4.472 4.350 -0.001 0.000 0.284 202 T C 1.274 175.955 174.700 -0.031 0.000 1.004 202 T CA -0.794 61.318 62.100 0.019 0.000 1.021 202 T CB 0.787 69.683 68.868 0.046 0.000 1.013 202 T HN 0.134 nan 8.240 nan 0.000 0.527 203 V N 1.973 121.826 119.914 -0.102 0.000 2.287 203 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 203 V C 3.133 179.150 176.094 -0.129 0.000 1.053 203 V CA 2.482 64.640 62.300 -0.236 0.000 1.027 203 V CB -1.729 29.672 31.823 -0.703 0.000 0.646 203 V HN 1.100 nan 8.190 nan 0.000 0.447 204 A N -0.319 122.489 122.820 -0.019 0.000 1.892 204 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 204 A C 2.158 179.751 177.584 0.014 0.000 1.188 204 A CA 2.254 54.317 52.037 0.043 0.000 0.631 204 A CB -0.587 18.476 19.000 0.105 0.000 0.822 204 A HN 0.663 nan 8.150 nan 0.000 0.447 205 E N -0.922 119.285 120.200 0.012 0.000 2.077 205 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 205 E C 2.088 178.684 176.600 -0.006 0.000 0.989 205 E CA 1.307 57.712 56.400 0.009 0.000 0.800 205 E CB -0.447 29.262 29.700 0.014 0.000 0.746 205 E HN 0.686 nan 8.360 nan 0.000 0.452 206 C N 0.643 119.930 119.300 -0.022 0.000 2.413 206 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 206 C C 2.556 177.525 174.990 -0.035 0.000 1.248 206 C CA 0.704 59.702 59.018 -0.034 0.000 1.742 206 C CB -0.902 26.805 27.740 -0.055 0.000 2.017 206 C HN 0.372 nan 8.230 nan 0.000 0.481 207 R N 0.585 121.063 120.500 -0.037 0.000 2.092 207 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 207 R C 2.257 178.550 176.300 -0.012 0.000 1.119 207 R CA 1.657 57.740 56.100 -0.029 0.000 0.970 207 R CB -0.482 29.804 30.300 -0.023 0.000 0.864 207 R HN 0.640 nan 8.270 nan 0.000 0.440 208 V N -0.413 119.500 119.914 -0.001 0.000 2.295 208 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 208 V C 1.919 178.016 176.094 0.005 0.000 1.049 208 V CA 1.512 63.818 62.300 0.008 0.000 1.024 208 V CB -0.504 31.330 31.823 0.019 0.000 0.648 208 V HN 0.064 nan 8.190 nan 0.000 0.447 209 L N 0.832 122.052 121.223 -0.004 0.000 1.989 209 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 209 L C 2.910 179.771 176.870 -0.015 0.000 1.071 209 L CA 2.637 57.470 54.840 -0.011 0.000 0.749 209 L CB -1.592 40.452 42.059 -0.025 0.000 0.890 209 L HN 0.707 nan 8.230 nan 0.000 0.431 210 Q N 0.638 120.424 119.800 -0.024 0.000 2.096 210 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 210 Q C 1.861 177.847 176.000 -0.023 0.000 0.982 210 Q CA 2.344 58.127 55.803 -0.033 0.000 0.850 210 Q CB -0.143 28.568 28.738 -0.045 0.000 0.901 210 Q HN 0.655 nan 8.270 nan 0.000 0.422 211 K N -0.650 119.742 120.400 -0.013 0.000 2.459 211 K HA -0.005 4.315 4.320 -0.001 0.000 0.193 211 K C 1.361 177.967 176.600 0.009 0.000 1.030 211 K CA 0.217 56.501 56.287 -0.004 0.000 1.026 211 K CB 0.221 32.720 32.500 -0.002 0.000 0.809 211 K HN 0.151 nan 8.250 nan 0.000 0.504 212 L N 1.076 122.309 121.223 0.016 0.000 2.552 212 L HA 0.149 4.488 4.340 -0.001 0.000 0.227 212 L C 1.361 178.249 176.870 0.031 0.000 1.146 212 L CA 1.638 56.500 54.840 0.036 0.000 0.858 212 L CB -0.409 41.680 42.059 0.050 0.000 0.969 212 L HN 0.659 nan 8.230 nan 0.000 0.451 213 G N -1.751 107.055 108.800 0.011 0.000 2.176 213 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.232 213 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.232 213 G C 0.563 175.465 174.900 0.002 0.000 0.986 213 G CA 0.088 45.191 45.100 0.005 0.000 0.643 213 G HN 0.663 nan 8.290 nan 0.000 0.522 214 A N -0.014 122.805 122.820 -0.001 0.000 2.407 214 A HA 0.604 4.923 4.320 -0.001 0.000 0.248 214 A C 0.987 178.568 177.584 -0.005 0.000 1.082 214 A CA 0.726 52.761 52.037 -0.004 0.000 0.785 214 A CB 0.407 19.389 19.000 -0.031 0.000 1.020 214 A HN 0.180 nan 8.150 nan 0.000 0.489 215 D N 0.100 120.523 120.400 0.038 0.000 2.422 215 D HA 0.356 4.996 4.640 -0.001 0.000 0.218 215 D C 0.438 176.850 176.300 0.186 0.000 1.047 215 D CA 1.350 55.402 54.000 0.087 0.000 0.885 215 D CB 0.657 41.579 40.800 0.204 0.000 1.035 215 D HN 0.695 nan 8.370 nan 0.000 0.502 216 A N 0.457 123.353 122.820 0.126 0.000 2.572 216 A HA 0.581 4.900 4.320 -0.001 0.000 0.295 216 A C -1.561 175.969 177.584 -0.089 0.000 1.072 216 A CA -0.570 51.529 52.037 0.103 0.000 0.691 216 A CB 2.355 21.470 19.000 0.191 0.000 1.291 216 A HN -0.073 nan 8.150 nan 0.000 0.404 217 V N 0.742 120.598 119.914 -0.096 0.000 2.656 217 V HA 0.922 5.041 4.120 -0.001 0.000 0.307 217 V C 0.170 176.185 176.094 -0.132 0.000 1.051 217 V CA 0.739 62.897 62.300 -0.238 0.000 0.893 217 V CB 1.761 33.520 31.823 -0.106 0.000 0.999 217 V HN 1.927 nan 8.190 nan 0.000 0.426 218 G N 4.670 113.319 108.800 -0.251 0.000 2.749 218 G HA2 0.549 4.508 3.960 -0.001 0.000 0.300 218 G HA3 0.549 4.508 3.960 -0.001 0.000 0.300 218 G C -0.981 173.999 174.900 0.133 0.000 1.352 218 G CA -0.701 44.478 45.100 0.132 0.000 0.789 218 G HN 0.707 nan 8.290 nan 0.000 0.509 219 M N 1.656 121.412 119.600 0.259 0.000 3.075 219 M HA 0.425 4.904 4.480 -0.001 0.000 0.340 219 M C 0.102 176.594 176.300 0.320 0.000 1.329 219 M CA -0.490 54.959 55.300 0.247 0.000 0.778 219 M CB 0.840 33.608 32.600 0.279 0.000 1.389 219 M HN 0.610 nan 8.290 nan 0.000 0.499 220 S N -2.414 113.478 115.700 0.321 0.000 2.724 220 S HA 0.705 5.174 4.470 -0.001 0.000 0.278 220 S C 0.369 175.037 174.600 0.113 0.000 1.190 220 S CA 0.299 58.617 58.200 0.197 0.000 0.860 220 S CB 1.804 65.132 63.200 0.213 0.000 1.206 220 S HN 0.332 nan 8.310 nan 0.000 0.507 221 T N -0.170 114.370 114.554 -0.025 0.000 12.788 221 T HA -0.256 4.093 4.350 -0.001 0.000 0.415 221 T C 1.338 175.994 174.700 -0.075 0.000 1.469 221 T CA 1.544 63.580 62.100 -0.106 0.000 2.411 221 T CB -2.124 66.567 68.868 -0.295 0.000 2.796 221 T HN 1.068 nan 8.240 nan 0.000 0.707 222 V N 2.909 122.797 119.914 -0.042 0.000 2.282 222 V HA -0.157 3.962 4.120 -0.001 0.000 0.249 222 V C -0.308 175.705 176.094 -0.134 0.000 1.057 222 V CA 2.810 65.025 62.300 -0.142 0.000 1.032 222 V CB -1.456 30.209 31.823 -0.262 0.000 0.645 222 V HN 0.443 nan 8.190 nan 0.000 0.447 223 P HA -0.141 nan 4.420 nan 0.000 0.216 223 P C 1.540 178.804 177.300 -0.060 0.000 1.150 223 P CA 1.368 64.427 63.100 -0.069 0.000 0.837 223 P CB -0.029 31.637 31.700 -0.057 0.000 0.786 224 E N -0.480 119.682 120.200 -0.062 0.000 2.058 224 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 224 E C 2.020 178.593 176.600 -0.045 0.000 0.997 224 E CA 1.166 57.531 56.400 -0.058 0.000 0.801 224 E CB -0.959 28.706 29.700 -0.057 0.000 0.746 224 E HN 0.009 nan 8.360 nan 0.000 0.450 225 V N 1.667 121.558 119.914 -0.038 0.000 2.324 225 V HA -0.281 3.838 4.120 -0.001 0.000 0.250 225 V C 2.277 178.353 176.094 -0.031 0.000 1.060 225 V CA 1.683 63.955 62.300 -0.046 0.000 1.042 225 V CB -0.439 31.371 31.823 -0.022 0.000 0.650 225 V HN 0.292 nan 8.190 nan 0.000 0.450 226 I N 0.452 121.019 120.570 -0.006 0.000 2.315 226 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 226 I C 2.367 178.481 176.117 -0.005 0.000 1.117 226 I CA 1.686 62.995 61.300 0.014 0.000 1.404 226 I CB -0.316 37.690 38.000 0.010 0.000 1.071 226 I HN 0.389 nan 8.210 nan 0.000 0.419 227 V N -1.277 118.612 119.914 -0.042 0.000 2.591 227 V HA -0.005 4.114 4.120 -0.001 0.000 0.249 227 V C 2.576 178.638 176.094 -0.053 0.000 1.053 227 V CA 1.264 63.526 62.300 -0.062 0.000 1.068 227 V CB -1.095 30.650 31.823 -0.130 0.000 0.689 227 V HN 0.271 nan 8.190 nan 0.000 0.462 228 A N 0.801 123.591 122.820 -0.050 0.000 1.877 228 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 228 A C 2.399 179.960 177.584 -0.038 0.000 1.186 228 A CA 1.831 53.843 52.037 -0.041 0.000 0.620 228 A CB -0.527 18.461 19.000 -0.018 0.000 0.822 228 A HN 0.458 nan 8.150 nan 0.000 0.443 229 R N -1.051 119.435 120.500 -0.023 0.000 2.090 229 R HA -0.082 4.258 4.340 -0.001 0.000 0.228 229 R C 2.123 178.431 176.300 0.012 0.000 1.110 229 R CA 1.339 57.430 56.100 -0.016 0.000 0.973 229 R CB -1.208 29.079 30.300 -0.022 0.000 0.869 229 R HN 0.856 nan 8.270 nan 0.000 0.440 230 H N 0.584 119.614 119.070 -0.067 0.000 2.357 230 H HA -0.162 4.393 4.556 -0.001 0.000 0.296 230 H C 1.238 176.511 175.328 -0.092 0.000 1.108 230 H CA 2.034 58.043 56.048 -0.065 0.000 1.273 230 H CB 0.249 29.966 29.762 -0.075 0.000 1.367 230 H HN 0.339 nan 8.280 nan 0.000 0.498 231 C N -0.826 118.351 119.300 -0.206 0.000 2.693 231 C HA 0.595 5.054 4.460 -0.001 0.000 0.286 231 C C 1.631 176.472 174.990 -0.248 0.000 1.277 231 C CA 0.200 58.995 59.018 -0.372 0.000 1.705 231 C CB -0.491 26.873 27.740 -0.627 0.000 1.879 231 C HN 0.762 nan 8.230 nan 0.000 0.607 232 G N 1.069 109.800 108.800 -0.116 0.000 2.141 232 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.242 232 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.242 232 G C -0.119 174.786 174.900 0.009 0.000 0.982 232 G CA 0.151 45.228 45.100 -0.037 0.000 0.662 232 G HN 0.663 nan 8.290 nan 0.000 0.527 233 L N 0.036 121.267 121.223 0.013 0.000 2.467 233 L HA 0.353 4.692 4.340 -0.001 0.000 0.270 233 L C 1.436 178.321 176.870 0.026 0.000 1.205 233 L CA -0.591 54.274 54.840 0.042 0.000 0.828 233 L CB 0.470 42.562 42.059 0.054 0.000 1.101 233 L HN 0.236 nan 8.230 nan 0.000 0.479 234 R N 1.155 121.679 120.500 0.040 0.000 2.442 234 R HA 0.354 4.693 4.340 -0.001 0.000 0.291 234 R C -1.161 175.172 176.300 0.056 0.000 1.069 234 R CA -0.304 55.823 56.100 0.045 0.000 1.022 234 R CB 0.756 31.090 30.300 0.055 0.000 0.976 234 R HN 0.403 nan 8.270 nan 0.000 0.443 235 V N 6.104 126.045 119.914 0.045 0.000 2.448 235 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 235 V C -0.838 175.375 176.094 0.198 0.000 1.025 235 V CA -0.604 61.724 62.300 0.048 0.000 0.859 235 V CB 1.336 33.080 31.823 -0.131 0.000 0.988 235 V HN 0.618 nan 8.190 nan 0.000 0.431 236 F N 3.197 123.211 119.950 0.107 0.000 2.540 236 F HA 0.886 5.412 4.527 -0.001 0.000 0.317 236 F C 0.286 176.229 175.800 0.239 0.000 1.104 236 F CA -0.274 57.849 58.000 0.206 0.000 0.913 236 F CB 2.096 41.196 39.000 0.167 0.000 1.170 236 F HN 0.595 nan 8.300 nan 0.000 0.450 237 G N 4.515 113.082 108.800 -0.388 0.000 2.667 237 G HA2 0.655 4.614 3.960 -0.001 0.000 0.298 237 G HA3 0.655 4.614 3.960 -0.001 0.000 0.298 237 G C -2.184 172.495 174.900 -0.369 0.000 1.377 237 G CA -0.737 44.206 45.100 -0.261 0.000 0.964 237 G HN 0.792 nan 8.290 nan 0.000 0.493 238 F N -0.477 119.319 119.950 -0.256 0.000 2.619 238 F HA 0.818 5.344 4.527 -0.001 0.000 0.308 238 F C -0.400 175.316 175.800 -0.140 0.000 1.097 238 F CA -1.324 56.554 58.000 -0.204 0.000 0.953 238 F CB 1.455 40.415 39.000 -0.067 0.000 1.287 238 F HN 0.412 nan 8.300 nan 0.000 0.446 239 S N 2.425 118.129 115.700 0.007 0.000 2.565 239 S HA 0.680 5.149 4.470 -0.001 0.000 0.290 239 S C -1.071 173.575 174.600 0.077 0.000 1.150 239 S CA -0.686 57.507 58.200 -0.011 0.000 1.058 239 S CB 1.749 64.965 63.200 0.027 0.000 1.032 239 S HN 0.822 nan 8.310 nan 0.000 0.510 240 L N 3.376 124.638 121.223 0.066 0.000 2.272 240 L HA 0.487 4.826 4.340 -0.001 0.000 0.289 240 L C -0.802 176.077 176.870 0.014 0.000 1.032 240 L CA -0.452 54.415 54.840 0.046 0.000 0.810 240 L CB 0.361 42.465 42.059 0.076 0.000 1.205 240 L HN 0.493 nan 8.230 nan 0.000 0.422 241 I N 5.508 126.056 120.570 -0.037 0.000 2.460 241 I HA 0.049 4.218 4.170 -0.001 0.000 0.297 241 I C 1.429 177.550 176.117 0.007 0.000 1.139 241 I CA 0.319 61.609 61.300 -0.017 0.000 1.340 241 I CB -0.251 37.709 38.000 -0.066 0.000 1.444 241 I HN 0.832 nan 8.210 nan 0.000 0.557 242 T N 2.112 116.682 114.554 0.028 0.000 3.035 242 T HA 0.042 4.391 4.350 -0.001 0.000 0.259 242 T C 0.699 175.402 174.700 0.005 0.000 1.078 242 T CA 0.082 62.193 62.100 0.018 0.000 1.132 242 T CB 0.064 68.949 68.868 0.027 0.000 0.900 242 T HN 0.644 nan 8.240 nan 0.000 0.480 243 N N -0.082 118.624 118.700 0.011 0.000 2.598 243 N HA 0.242 4.981 4.740 -0.001 0.000 0.263 243 N C -2.018 173.495 175.510 0.005 0.000 1.254 243 N CA -0.849 52.194 53.050 -0.012 0.000 0.863 243 N CB 1.690 40.144 38.487 -0.055 0.000 1.586 243 N HN 0.034 nan 8.380 nan 0.000 0.491 244 K N 1.060 121.456 120.400 -0.007 0.000 2.234 244 K HA 0.282 4.601 4.320 -0.001 0.000 0.277 244 K C 0.252 176.832 176.600 -0.033 0.000 1.038 244 K CA -0.788 55.500 56.287 0.001 0.000 0.888 244 K CB 1.552 34.054 32.500 0.003 0.000 1.091 244 K HN 0.523 nan 8.250 nan 0.000 0.467 245 V N 1.657 121.554 119.914 -0.028 0.000 2.843 245 V HA 0.157 4.276 4.120 -0.001 0.000 0.305 245 V C 0.272 176.324 176.094 -0.069 0.000 1.065 245 V CA -0.545 61.724 62.300 -0.051 0.000 1.116 245 V CB 0.217 32.024 31.823 -0.028 0.000 0.968 245 V HN 0.478 nan 8.190 nan 0.000 0.487 246 I N 5.982 126.499 120.570 -0.088 0.000 2.505 246 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 246 I C 1.174 177.212 176.117 -0.131 0.000 1.104 246 I CA 0.488 61.727 61.300 -0.102 0.000 1.387 246 I CB 1.121 39.060 38.000 -0.102 0.000 1.404 246 I HN 0.656 nan 8.210 nan 0.000 0.528 247 M N 3.903 123.423 119.600 -0.133 0.000 2.367 247 M HA 0.189 4.668 4.480 -0.001 0.000 0.256 247 M C -0.147 176.020 176.300 -0.222 0.000 1.091 247 M CA 0.234 55.439 55.300 -0.158 0.000 1.049 247 M CB -0.865 31.672 32.600 -0.105 0.000 1.406 247 M HN 0.581 nan 8.290 nan 0.000 0.498 248 D N -2.265 118.011 120.400 -0.206 0.000 2.419 248 D HA 0.270 4.909 4.640 -0.001 0.000 0.234 248 D C -0.155 176.019 176.300 -0.210 0.000 1.014 248 D CA -0.658 53.223 54.000 -0.198 0.000 0.919 248 D CB 0.660 41.420 40.800 -0.067 0.000 1.366 248 D HN -0.024 nan 8.370 nan 0.000 0.490 249 Y N -0.440 119.854 120.300 -0.010 0.000 2.490 249 Y HA 0.058 4.607 4.550 -0.001 0.000 0.281 249 Y C 1.434 177.329 175.900 -0.009 0.000 1.174 249 Y CA 0.087 58.182 58.100 -0.008 0.000 1.295 249 Y CB 0.355 38.811 38.460 -0.006 0.000 1.062 249 Y HN 0.455 nan 8.280 nan 0.000 0.522 250 E N -1.066 119.197 120.200 0.105 0.000 2.473 250 E HA 0.077 4.426 4.350 -0.001 0.000 0.204 250 E C 0.544 177.161 176.600 0.029 0.000 0.994 250 E CA 0.047 56.485 56.400 0.064 0.000 0.945 250 E CB -0.044 29.686 29.700 0.050 0.000 0.990 250 E HN 0.057 nan 8.360 nan 0.000 0.493 251 S N 1.377 117.082 115.700 0.009 0.000 2.544 251 S HA 0.090 4.559 4.470 -0.001 0.000 0.290 251 S C 1.013 175.612 174.600 -0.002 0.000 1.276 251 S CA -0.293 57.902 58.200 -0.008 0.000 1.075 251 S CB 0.162 63.342 63.200 -0.032 0.000 0.849 251 S HN 0.255 nan 8.310 nan 0.000 0.494 252 L N 3.582 124.803 121.223 -0.004 0.000 2.591 252 L HA 0.201 4.541 4.340 -0.001 0.000 0.228 252 L C 0.881 177.742 176.870 -0.015 0.000 1.133 252 L CA 0.169 55.007 54.840 -0.003 0.000 0.880 252 L CB -0.181 41.877 42.059 -0.001 0.000 1.033 252 L HN 0.569 nan 8.230 nan 0.000 0.450 253 E N 2.476 122.660 120.200 -0.026 0.000 2.343 253 E HA 0.275 4.624 4.350 -0.001 0.000 0.269 253 E C -0.309 176.256 176.600 -0.057 0.000 1.047 253 E CA 0.002 56.377 56.400 -0.042 0.000 0.874 253 E CB 1.324 30.995 29.700 -0.048 0.000 1.033 253 E HN 0.221 nan 8.360 nan 0.000 0.409 254 K N -0.804 119.550 120.400 -0.077 0.000 2.502 254 K HA 0.701 5.021 4.320 -0.001 0.000 0.257 254 K C -0.875 175.609 176.600 -0.194 0.000 0.938 254 K CA -1.056 55.166 56.287 -0.108 0.000 0.819 254 K CB 1.774 34.235 32.500 -0.065 0.000 1.333 254 K HN 0.369 nan 8.250 nan 0.000 0.434 255 A N 2.710 125.328 122.820 -0.336 0.000 2.462 255 A HA 0.257 4.576 4.320 -0.001 0.000 0.243 255 A C -0.273 176.880 177.584 -0.720 0.000 1.076 255 A CA -0.208 51.425 52.037 -0.675 0.000 0.773 255 A CB -0.186 18.131 19.000 -1.139 0.000 1.010 255 A HN 0.972 nan 8.150 nan 0.000 0.493 256 N N 0.738 119.119 118.700 -0.532 0.000 2.504 256 N HA 0.094 4.833 4.740 -0.001 0.000 0.268 256 N C -0.084 175.495 175.510 0.114 0.000 1.184 256 N CA -0.568 52.428 53.050 -0.091 0.000 0.875 256 N CB 0.799 39.277 38.487 -0.014 0.000 1.630 256 N HN 0.571 nan 8.380 nan 0.000 0.486 257 H N 0.946 120.152 119.070 0.227 0.000 2.422 257 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 257 H C 0.747 176.135 175.328 0.100 0.000 1.098 257 H CA 2.316 58.481 56.048 0.195 0.000 1.315 257 H CB 0.430 30.287 29.762 0.157 0.000 1.382 257 H HN 0.660 nan 8.280 nan 0.000 0.523 258 E N 0.463 120.713 120.200 0.083 0.000 2.038 258 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 258 E C 2.246 178.822 176.600 -0.040 0.000 1.000 258 E CA 1.388 57.792 56.400 0.008 0.000 0.803 258 E CB -0.300 29.418 29.700 0.030 0.000 0.750 258 E HN 0.597 nan 8.360 nan 0.000 0.448 259 E N 0.157 120.338 120.200 -0.032 0.000 2.065 259 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 259 E C 2.095 178.662 176.600 -0.056 0.000 1.016 259 E CA 1.732 58.105 56.400 -0.045 0.000 0.818 259 E CB -0.129 29.535 29.700 -0.059 0.000 0.749 259 E HN 0.213 nan 8.360 nan 0.000 0.453 260 V N 0.529 120.402 119.914 -0.068 0.000 2.759 260 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 260 V C 1.929 177.950 176.094 -0.122 0.000 1.080 260 V CA 1.308 63.568 62.300 -0.068 0.000 1.101 260 V CB -0.214 31.618 31.823 0.016 0.000 0.698 260 V HN 0.272 nan 8.190 nan 0.000 0.477 261 L N 0.022 121.128 121.223 -0.194 0.000 2.270 261 L HA 0.160 4.499 4.340 -0.001 0.000 0.210 261 L C 2.798 179.627 176.870 -0.069 0.000 1.104 261 L CA 1.102 55.851 54.840 -0.151 0.000 0.804 261 L CB -0.716 41.241 42.059 -0.171 0.000 0.937 261 L HN 0.417 nan 8.230 nan 0.000 0.450 262 A N 0.187 122.973 122.820 -0.056 0.000 1.929 262 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 262 A C 2.472 180.044 177.584 -0.021 0.000 1.176 262 A CA 1.394 53.413 52.037 -0.030 0.000 0.628 262 A CB -0.425 18.560 19.000 -0.024 0.000 0.816 262 A HN 0.343 nan 8.150 nan 0.000 0.444 263 A N -0.528 122.278 122.820 -0.023 0.000 2.014 263 A HA 0.221 4.540 4.320 -0.001 0.000 0.218 263 A C 2.242 179.825 177.584 -0.002 0.000 1.163 263 A CA 1.523 53.554 52.037 -0.010 0.000 0.652 263 A CB -1.036 17.959 19.000 -0.008 0.000 0.808 263 A HN 0.670 nan 8.150 nan 0.000 0.449 264 G N -0.365 108.430 108.800 -0.008 0.000 2.534 264 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 264 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 264 G C 1.529 176.433 174.900 0.005 0.000 1.128 264 G CA 1.078 46.179 45.100 0.002 0.000 0.784 264 G HN 0.592 nan 8.290 nan 0.000 0.542 265 K N -0.278 120.121 120.400 -0.001 0.000 2.128 265 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 265 K C 2.401 179.005 176.600 0.008 0.000 1.050 265 K CA 0.839 57.128 56.287 0.003 0.000 0.966 265 K CB -0.102 32.397 32.500 -0.002 0.000 0.759 265 K HN 0.177 nan 8.250 nan 0.000 0.454 266 Q N 0.456 120.260 119.800 0.005 0.000 2.181 266 Q HA -0.058 4.281 4.340 -0.001 0.000 0.205 266 Q C 1.143 177.151 176.000 0.013 0.000 0.980 266 Q CA 1.815 57.623 55.803 0.007 0.000 0.862 266 Q CB -0.098 28.643 28.738 0.005 0.000 0.905 266 Q HN 0.423 nan 8.270 nan 0.000 0.429 267 A N -1.126 121.705 122.820 0.019 0.000 2.415 267 A HA 0.524 4.843 4.320 -0.001 0.000 0.248 267 A C 1.657 179.266 177.584 0.041 0.000 1.299 267 A CA 0.598 52.653 52.037 0.030 0.000 0.899 267 A CB -0.381 18.640 19.000 0.034 0.000 0.997 267 A HN 0.402 nan 8.150 nan 0.000 0.506 268 A N 0.069 122.909 122.820 0.034 0.000 1.834 268 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 268 A C 2.008 179.618 177.584 0.044 0.000 1.203 268 A CA 1.948 54.009 52.037 0.040 0.000 0.621 268 A CB -0.617 18.398 19.000 0.026 0.000 0.841 268 A HN 0.438 nan 8.150 nan 0.000 0.446 269 Q N -0.521 119.296 119.800 0.028 0.000 2.181 269 Q HA -0.164 4.175 4.340 -0.001 0.000 0.205 269 Q C 2.077 178.092 176.000 0.025 0.000 0.980 269 Q CA 2.078 57.894 55.803 0.022 0.000 0.862 269 Q CB -0.242 28.500 28.738 0.008 0.000 0.905 269 Q HN 0.756 nan 8.270 nan 0.000 0.429 270 K N -0.179 120.236 120.400 0.026 0.000 2.103 270 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 270 K C 1.667 178.311 176.600 0.074 0.000 1.052 270 K CA 0.718 57.018 56.287 0.022 0.000 0.945 270 K CB 0.033 32.541 32.500 0.013 0.000 0.722 270 K HN 0.186 nan 8.250 nan 0.000 0.443 271 L N 0.598 121.880 121.223 0.097 0.000 2.131 271 L HA -0.067 4.272 4.340 -0.001 0.000 0.206 271 L C 2.443 179.429 176.870 0.192 0.000 1.087 271 L CA 0.998 55.939 54.840 0.170 0.000 0.767 271 L CB -0.285 41.891 42.059 0.195 0.000 0.917 271 L HN 0.287 nan 8.230 nan 0.000 0.441 272 E N 0.017 120.291 120.200 0.123 0.000 2.038 272 E HA -0.326 4.023 4.350 -0.001 0.000 0.195 272 E C 2.204 178.851 176.600 0.078 0.000 1.000 272 E CA 1.657 58.112 56.400 0.092 0.000 0.803 272 E CB 0.018 29.752 29.700 0.056 0.000 0.750 272 E HN 0.399 nan 8.360 nan 0.000 0.448 273 Q N -0.546 119.293 119.800 0.066 0.000 2.079 273 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 273 Q C 2.022 178.056 176.000 0.057 0.000 0.974 273 Q CA 1.466 57.290 55.803 0.035 0.000 0.840 273 Q CB -0.191 28.549 28.738 0.002 0.000 0.898 273 Q HN 0.295 nan 8.270 nan 0.000 0.430 274 F N 0.081 119.999 119.950 -0.053 0.000 2.102 274 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 274 F C 1.918 177.686 175.800 -0.053 0.000 1.105 274 F CA 1.301 59.267 58.000 -0.057 0.000 1.239 274 F CB -0.405 38.564 39.000 -0.052 0.000 0.991 274 F HN -0.101 nan 8.300 nan 0.000 0.474 275 V N -0.545 119.379 119.914 0.016 0.000 2.343 275 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 275 V C 2.664 178.709 176.094 -0.082 0.000 1.051 275 V CA 1.898 64.183 62.300 -0.025 0.000 1.036 275 V CB -0.924 31.003 31.823 0.173 0.000 0.654 275 V HN 0.547 nan 8.190 nan 0.000 0.451 276 S N 0.054 115.730 115.700 -0.039 0.000 2.365 276 S HA -0.257 4.212 4.470 -0.001 0.000 0.221 276 S C 1.963 176.507 174.600 -0.093 0.000 1.037 276 S CA 2.317 60.490 58.200 -0.044 0.000 1.060 276 S CB -0.488 62.700 63.200 -0.020 0.000 0.974 276 S HN 0.471 nan 8.310 nan 0.000 0.427 277 I N 1.527 122.022 120.570 -0.126 0.000 2.145 277 I HA -0.212 3.957 4.170 -0.001 0.000 0.244 277 I C 2.548 178.536 176.117 -0.215 0.000 1.075 277 I CA 1.317 62.522 61.300 -0.158 0.000 1.332 277 I CB -0.398 37.498 38.000 -0.175 0.000 1.033 277 I HN 0.383 nan 8.210 nan 0.000 0.410 278 L N 0.035 121.061 121.223 -0.328 0.000 2.013 278 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 278 L C 2.682 179.401 176.870 -0.252 0.000 1.073 278 L CA 2.011 56.613 54.840 -0.396 0.000 0.753 278 L CB -0.554 41.188 42.059 -0.528 0.000 0.890 278 L HN 0.324 nan 8.230 nan 0.000 0.432 279 M N -0.501 119.000 119.600 -0.166 0.000 2.108 279 M HA -0.234 4.245 4.480 -0.001 0.000 0.257 279 M C 2.412 178.661 176.300 -0.085 0.000 1.071 279 M CA 2.058 57.299 55.300 -0.098 0.000 1.093 279 M CB -1.638 30.932 32.600 -0.049 0.000 1.345 279 M HN 0.333 nan 8.290 nan 0.000 0.403 280 A N -0.566 122.201 122.820 -0.089 0.000 2.019 280 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 280 A C 2.234 179.772 177.584 -0.076 0.000 1.164 280 A CA 1.833 53.828 52.037 -0.070 0.000 0.644 280 A CB -0.653 18.307 19.000 -0.067 0.000 0.805 280 A HN 0.542 nan 8.150 nan 0.000 0.449 281 S N -0.512 115.121 115.700 -0.111 0.000 2.631 281 S HA 0.276 4.746 4.470 -0.001 0.000 0.217 281 S C 0.376 174.917 174.600 -0.098 0.000 0.958 281 S CA -0.171 57.964 58.200 -0.109 0.000 0.920 281 S CB -0.306 62.804 63.200 -0.150 0.000 0.776 281 S HN 0.472 nan 8.310 nan 0.000 0.517 282 I N 3.269 123.787 120.570 -0.086 0.000 2.371 282 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 282 I C -2.409 173.690 176.117 -0.030 0.000 1.028 282 I CA -2.537 58.727 61.300 -0.059 0.000 1.345 282 I CB 0.805 38.773 38.000 -0.053 0.000 1.407 282 I HN -0.120 nan 8.210 nan 0.000 0.501 283 P HA 0.017 nan 4.420 nan 0.000 0.266 283 P C -0.550 176.752 177.300 0.003 0.000 1.195 283 P CA -0.244 62.853 63.100 -0.005 0.000 0.768 283 P CB 0.254 31.956 31.700 0.004 0.000 0.838 284 L N 4.485 125.711 121.223 0.004 0.000 2.461 284 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 284 L C -1.202 175.677 176.870 0.015 0.000 1.197 284 L CA -1.171 53.675 54.840 0.010 0.000 0.836 284 L CB -1.485 40.579 42.059 0.007 0.000 1.105 284 L HN 0.385 nan 8.230 nan 0.000 0.477 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.114 63.100 0.023 0.000 0.800 285 P CB 0.000 31.715 31.700 0.025 0.000 0.726