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 2h7j_1_A DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcSTE KYGNKGcNGG FMTTAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NKGPVSVGVD ARHPSFFLYR DATA SEQUENCE SGVYYEPScT QNVNHGVLVV GYGDLNGKEY WLVKNSWGHN FGEEGYIRMA DATA SEQUENCE RNKGNHcGIA SFPSYPEI 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.128 176.117 0.018 0.000 1.063 0 I CA 0.000 61.306 61.300 0.010 0.000 1.566 0 I CB 0.000 38.008 38.000 0.013 0.000 1.214 1 L N 5.089 126.328 121.223 0.027 0.000 2.426 1 L HA 0.302 4.635 4.340 -0.012 0.000 0.271 1 L C -1.797 175.109 176.870 0.060 0.000 1.169 1 L CA -1.402 53.472 54.840 0.056 0.000 0.836 1 L CB -0.251 41.846 42.059 0.065 0.000 1.112 1 L HN -0.125 nan 8.230 nan 0.000 0.465 2 P HA 0.037 nan 4.420 nan 0.000 0.269 2 P C -0.239 177.122 177.300 0.103 0.000 1.209 2 P CA -0.284 62.834 63.100 0.030 0.000 0.776 2 P CB 0.710 32.378 31.700 -0.053 0.000 0.876 3 D N -0.542 119.881 120.400 0.037 0.000 2.219 3 D HA -0.047 4.586 4.640 -0.012 0.000 0.205 3 D C 0.684 177.032 176.300 0.079 0.000 0.970 3 D CA 1.280 55.315 54.000 0.057 0.000 0.851 3 D CB 0.134 40.928 40.800 -0.010 0.000 0.943 3 D HN 0.502 nan 8.370 nan 0.000 0.488 4 S N -1.038 114.596 115.700 -0.110 0.000 2.556 4 S HA 0.656 5.119 4.470 -0.012 0.000 0.271 4 S C -0.863 173.368 174.600 -0.617 0.000 1.135 4 S CA -0.869 57.098 58.200 -0.388 0.000 0.858 4 S CB 2.747 65.805 63.200 -0.237 0.000 1.114 4 S HN -0.175 nan 8.310 nan 0.000 0.468 5 V N 1.425 120.790 119.914 -0.915 0.000 2.888 5 V HA 0.705 4.817 4.120 -0.012 0.000 0.309 5 V C -1.626 174.178 176.094 -0.483 0.000 1.114 5 V CA -0.487 61.368 62.300 -0.742 0.000 0.940 5 V CB 2.119 33.416 31.823 -0.876 0.000 1.021 5 V HN 1.057 nan 8.190 nan 0.000 0.426 6 D N 2.016 122.171 120.400 -0.408 0.000 2.386 6 D HA 0.268 4.901 4.640 -0.012 0.000 0.247 6 D C -0.044 176.129 176.300 -0.212 0.000 1.336 6 D CA -0.439 53.436 54.000 -0.208 0.000 0.976 6 D CB 1.142 41.864 40.800 -0.129 0.000 1.257 6 D HN 0.487 nan 8.370 nan 0.000 0.570 7 W N 2.619 123.908 121.300 -0.019 0.000 2.611 7 W HA 0.044 4.698 4.660 -0.010 0.000 0.251 7 W C 2.120 178.643 176.519 0.007 0.000 1.265 7 W CA 0.027 57.372 57.345 -0.000 0.000 1.295 7 W CB 0.236 29.712 29.460 0.027 0.000 1.129 7 W HN 0.306 nan 8.180 nan 0.000 0.630 8 R N 0.345 120.945 120.500 0.165 0.000 2.120 8 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 8 R C 1.677 178.010 176.300 0.054 0.000 1.123 8 R CA 1.450 57.609 56.100 0.099 0.000 0.975 8 R CB -0.418 29.887 30.300 0.008 0.000 0.866 8 R HN 0.333 nan 8.270 nan 0.000 0.446 9 E N 0.697 120.896 120.200 -0.003 0.000 2.204 9 E HA -0.172 4.171 4.350 -0.012 0.000 0.195 9 E C 1.121 177.718 176.600 -0.005 0.000 0.990 9 E CA 1.035 57.416 56.400 -0.032 0.000 0.821 9 E CB 0.103 29.747 29.700 -0.094 0.000 0.750 9 E HN 0.294 nan 8.360 nan 0.000 0.477 10 K N -0.562 119.861 120.400 0.038 0.000 2.387 10 K HA 0.133 4.446 4.320 -0.012 0.000 0.198 10 K C 0.704 177.389 176.600 0.142 0.000 1.022 10 K CA 0.371 56.713 56.287 0.092 0.000 1.128 10 K CB 1.000 33.591 32.500 0.151 0.000 0.853 10 K HN 0.160 nan 8.250 nan 0.000 0.523 11 G N 0.764 109.638 108.800 0.124 0.000 2.198 11 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.260 11 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.260 11 G C 0.570 175.548 174.900 0.131 0.000 1.025 11 G CA 0.246 45.412 45.100 0.111 0.000 0.769 11 G HN 0.437 nan 8.290 nan 0.000 0.507 12 C N -0.154 119.257 119.300 0.184 0.000 2.855 12 C HA 0.530 4.983 4.460 -0.012 0.000 0.279 12 C C 1.039 176.099 174.990 0.116 0.000 1.270 12 C CA -0.014 59.092 59.018 0.148 0.000 1.702 12 C CB -0.501 27.353 27.740 0.191 0.000 1.949 12 C HN 0.418 nan 8.230 nan 0.000 0.618 13 V N 1.738 121.739 119.914 0.145 0.000 2.487 13 V HA 0.420 4.533 4.120 -0.012 0.000 0.298 13 V C 0.522 176.697 176.094 0.135 0.000 1.028 13 V CA -0.275 62.114 62.300 0.149 0.000 0.860 13 V CB 1.732 33.685 31.823 0.217 0.000 0.991 13 V HN 0.447 nan 8.190 nan 0.000 0.427 14 T N 1.324 115.944 114.554 0.109 0.000 2.788 14 T HA 0.377 4.720 4.350 -0.012 0.000 0.280 14 T C 0.155 174.925 174.700 0.116 0.000 0.984 14 T CA -0.684 61.477 62.100 0.101 0.000 0.972 14 T CB 0.750 69.665 68.868 0.079 0.000 1.039 14 T HN 0.569 nan 8.240 nan 0.000 0.530 15 E N 0.460 120.732 120.200 0.120 0.000 2.437 15 E HA 0.109 4.452 4.350 -0.012 0.000 0.263 15 E C 0.007 176.631 176.600 0.040 0.000 1.030 15 E CA -0.049 56.441 56.400 0.149 0.000 0.934 15 E CB 0.612 30.428 29.700 0.194 0.000 0.943 15 E HN 0.470 nan 8.360 nan 0.000 0.444 16 V N 4.363 124.219 119.914 -0.097 0.000 2.673 16 V HA -0.066 4.047 4.120 -0.012 0.000 0.303 16 V C 0.777 176.719 176.094 -0.253 0.000 1.046 16 V CA 0.437 62.534 62.300 -0.339 0.000 1.126 16 V CB 0.395 31.819 31.823 -0.665 0.000 0.934 16 V HN 0.429 nan 8.190 nan 0.000 0.487 17 K N 3.485 123.707 120.400 -0.298 0.000 2.168 17 K HA 0.443 4.756 4.320 -0.012 0.000 0.239 17 K C -0.896 175.498 176.600 -0.342 0.000 0.999 17 K CA -0.740 55.351 56.287 -0.326 0.000 0.900 17 K CB 1.516 33.661 32.500 -0.591 0.000 1.111 17 K HN 0.593 nan 8.250 nan 0.000 0.452 18 Y N 2.019 122.100 120.300 -0.366 0.000 2.376 18 Y HA 0.080 4.623 4.550 -0.012 0.000 0.326 18 Y C 1.220 177.015 175.900 -0.175 0.000 0.970 18 Y CA -0.386 57.605 58.100 -0.182 0.000 1.248 18 Y CB 1.058 39.523 38.460 0.008 0.000 1.117 18 Y HN 0.608 nan 8.280 nan 0.000 0.476 19 Q N 4.397 123.847 119.800 -0.583 0.000 2.378 19 Q HA 0.253 4.586 4.340 -0.012 0.000 0.205 19 Q C 1.195 177.136 176.000 -0.098 0.000 0.954 19 Q CA 0.729 56.410 55.803 -0.204 0.000 0.901 19 Q CB 0.152 28.885 28.738 -0.008 0.000 0.981 19 Q HN 0.934 nan 8.270 nan 0.000 0.483 20 G N 1.847 110.163 108.800 -0.807 0.000 2.566 20 G HA2 -0.429 3.524 3.960 -0.012 0.000 0.280 20 G HA3 -0.429 3.524 3.960 -0.012 0.000 0.280 20 G C 0.500 175.276 174.900 -0.205 0.000 1.225 20 G CA 0.905 45.693 45.100 -0.520 0.000 0.966 20 G HN 0.812 nan 8.290 nan 0.000 0.560 21 S N -1.213 114.448 115.700 -0.065 0.000 2.710 21 S HA 0.374 4.837 4.470 -0.012 0.000 0.224 21 S C 0.783 175.382 174.600 -0.003 0.000 0.948 21 S CA 0.847 59.022 58.200 -0.043 0.000 0.949 21 S CB -0.446 62.740 63.200 -0.024 0.000 0.778 21 S HN 1.684 nan 8.310 nan 0.000 0.498 22 c N 2.026 120.652 118.600 0.045 0.000 2.322 22 c HA 0.799 5.362 4.570 -0.012 0.000 0.324 22 c C 1.169 175.348 174.090 0.149 0.000 1.284 22 c CA -0.498 55.888 56.329 0.094 0.000 1.606 22 c CB -0.103 42.474 42.510 0.111 0.000 2.251 22 c HN 0.573 nan 8.230 nan 0.000 0.502 23 G N 4.449 113.335 108.800 0.143 0.000 3.102 23 G HA2 0.442 4.395 3.960 -0.012 0.000 0.264 23 G HA3 0.442 4.395 3.960 -0.012 0.000 0.264 23 G C 0.671 175.741 174.900 0.283 0.000 0.788 23 G CA 0.448 45.663 45.100 0.191 0.000 2.029 23 G HN 1.362 nan 8.290 nan 0.000 0.608 24 A N 0.455 123.400 122.820 0.208 0.000 2.500 24 A HA 0.217 4.530 4.320 -0.012 0.000 0.267 24 A C 2.187 179.661 177.584 -0.182 0.000 1.290 24 A CA 0.573 52.557 52.037 -0.088 0.000 0.928 24 A CB -0.712 18.247 19.000 -0.069 0.000 1.066 24 A HN 0.945 nan 8.150 nan 0.000 0.516 25 C N -0.927 118.443 119.300 0.117 0.000 2.401 25 C HA -0.188 4.265 4.460 -0.012 0.000 0.276 25 C C 2.535 177.472 174.990 -0.087 0.000 1.233 25 C CA 0.937 59.993 59.018 0.063 0.000 1.753 25 C CB -1.976 25.788 27.740 0.040 0.000 2.029 25 C HN 0.859 nan 8.230 nan 0.000 0.478 26 W N 2.722 123.946 121.300 -0.126 0.000 2.338 26 W HA -0.048 4.605 4.660 -0.012 0.000 0.304 26 W C 2.215 178.596 176.519 -0.229 0.000 1.212 26 W CA 1.644 58.872 57.345 -0.194 0.000 1.264 26 W CB -1.600 27.726 29.460 -0.223 0.000 1.142 26 W HN 0.493 nan 8.180 nan 0.000 0.512 27 A N 0.684 122.751 122.820 -1.255 0.000 1.897 27 A HA -0.035 4.278 4.320 -0.012 0.000 0.215 27 A C 1.883 179.003 177.584 -0.774 0.000 1.181 27 A CA 1.325 52.600 52.037 -1.270 0.000 0.620 27 A CB -1.330 16.642 19.000 -1.713 0.000 0.821 27 A HN 0.177 nan 8.150 nan 0.000 0.443 28 F N 0.256 119.902 119.950 -0.505 0.000 2.134 28 F HA -0.132 4.388 4.527 -0.012 0.000 0.299 28 F C 2.970 178.617 175.800 -0.255 0.000 1.097 28 F CA 1.469 59.254 58.000 -0.357 0.000 1.264 28 F CB -0.673 38.114 39.000 -0.355 0.000 1.001 28 F HN 0.262 nan 8.300 nan 0.000 0.479 29 S N -0.117 115.535 115.700 -0.080 0.000 2.359 29 S HA -0.208 4.255 4.470 -0.012 0.000 0.224 29 S C 2.310 176.896 174.600 -0.024 0.000 1.035 29 S CA 1.282 59.443 58.200 -0.066 0.000 1.018 29 S CB -0.588 62.558 63.200 -0.090 0.000 0.876 29 S HN 0.300 nan 8.310 nan 0.000 0.448 30 A N 1.272 124.023 122.820 -0.114 0.000 1.873 30 A HA -0.012 4.301 4.320 -0.012 0.000 0.215 30 A C 2.478 180.134 177.584 0.119 0.000 1.186 30 A CA 1.978 53.973 52.037 -0.070 0.000 0.616 30 A CB -1.278 17.490 19.000 -0.387 0.000 0.823 30 A HN 0.980 nan 8.150 nan 0.000 0.442 31 V N -1.636 118.254 119.914 -0.040 0.000 2.427 31 V HA -0.029 4.084 4.120 -0.012 0.000 0.248 31 V C 2.346 178.462 176.094 0.037 0.000 1.051 31 V CA 2.001 64.297 62.300 -0.007 0.000 1.048 31 V CB -1.809 29.957 31.823 -0.096 0.000 0.666 31 V HN 0.411 nan 8.190 nan 0.000 0.456 32 G N 0.204 109.025 108.800 0.035 0.000 2.440 32 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.218 32 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.218 32 G C 1.742 176.667 174.900 0.041 0.000 1.154 32 G CA 1.407 46.531 45.100 0.040 0.000 0.767 32 G HN 0.907 nan 8.290 nan 0.000 0.552 33 A N 0.193 123.063 122.820 0.083 0.000 1.902 33 A HA 0.094 4.407 4.320 -0.012 0.000 0.217 33 A C 2.342 179.926 177.584 0.000 0.000 1.181 33 A CA 1.632 53.705 52.037 0.059 0.000 0.623 33 A CB -0.399 18.705 19.000 0.175 0.000 0.818 33 A HN 0.407 nan 8.150 nan 0.000 0.443 34 L N 0.064 121.317 121.223 0.049 0.000 2.109 34 L HA -0.065 4.268 4.340 -0.012 0.000 0.207 34 L C 2.100 178.965 176.870 -0.008 0.000 1.086 34 L CA 2.076 56.917 54.840 0.002 0.000 0.760 34 L CB -0.647 41.447 42.059 0.057 0.000 0.910 34 L HN 0.508 nan 8.230 nan 0.000 0.437 35 E N -0.494 119.712 120.200 0.009 0.000 2.118 35 E HA -0.251 4.092 4.350 -0.012 0.000 0.195 35 E C 2.176 178.766 176.600 -0.018 0.000 0.992 35 E CA 1.275 57.680 56.400 0.008 0.000 0.804 35 E CB -0.287 29.429 29.700 0.026 0.000 0.741 35 E HN 0.646 nan 8.360 nan 0.000 0.458 36 A N 1.015 123.799 122.820 -0.059 0.000 1.898 36 A HA -0.201 4.112 4.320 -0.012 0.000 0.216 36 A C 2.101 179.598 177.584 -0.146 0.000 1.181 36 A CA 1.066 53.025 52.037 -0.130 0.000 0.620 36 A CB -0.247 18.593 19.000 -0.266 0.000 0.819 36 A HN 0.090 nan 8.150 nan 0.000 0.442 37 Q N -0.758 118.963 119.800 -0.132 0.000 2.124 37 Q HA -0.160 4.173 4.340 -0.012 0.000 0.202 37 Q C 2.085 178.053 176.000 -0.053 0.000 0.977 37 Q CA 1.407 57.148 55.803 -0.104 0.000 0.850 37 Q CB -0.721 27.965 28.738 -0.087 0.000 0.901 37 Q HN 0.590 nan 8.270 nan 0.000 0.429 38 L N 1.330 122.535 121.223 -0.031 0.000 2.046 38 L HA -0.190 4.143 4.340 -0.012 0.000 0.208 38 L C 2.278 179.150 176.870 0.003 0.000 1.077 38 L CA 1.921 56.758 54.840 -0.005 0.000 0.747 38 L CB -0.487 41.578 42.059 0.010 0.000 0.896 38 L HN 0.024 nan 8.230 nan 0.000 0.432 39 K N -0.235 120.165 120.400 0.001 0.000 2.057 39 K HA -0.128 4.184 4.320 -0.012 0.000 0.207 39 K C 1.973 178.586 176.600 0.021 0.000 1.049 39 K CA 1.862 58.161 56.287 0.020 0.000 0.931 39 K CB -0.638 31.881 32.500 0.032 0.000 0.714 39 K HN 0.427 nan 8.250 nan 0.000 0.440 40 L N 0.282 121.504 121.223 -0.002 0.000 2.083 40 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 40 L C 2.233 179.112 176.870 0.015 0.000 1.083 40 L CA 1.202 56.048 54.840 0.010 0.000 0.752 40 L CB -0.332 41.707 42.059 -0.033 0.000 0.899 40 L HN 0.117 nan 8.230 nan 0.000 0.433 41 K N -0.713 119.690 120.400 0.005 0.000 2.166 41 K HA 0.005 4.318 4.320 -0.012 0.000 0.201 41 K C 2.024 178.634 176.600 0.017 0.000 1.052 41 K CA 1.694 57.987 56.287 0.010 0.000 0.969 41 K CB -0.282 32.220 32.500 0.004 0.000 0.761 41 K HN 0.407 nan 8.250 nan 0.000 0.459 42 T N -3.905 110.661 114.554 0.019 0.000 2.985 42 T HA 0.243 4.586 4.350 -0.012 0.000 0.254 42 T C 1.331 176.047 174.700 0.027 0.000 1.021 42 T CA 0.736 62.850 62.100 0.023 0.000 0.957 42 T CB 0.602 69.484 68.868 0.024 0.000 1.047 42 T HN 0.264 nan 8.240 nan 0.000 0.511 43 G N 1.590 110.409 108.800 0.031 0.000 2.179 43 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.260 43 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.260 43 G C -0.108 174.815 174.900 0.038 0.000 0.977 43 G CA 0.222 45.343 45.100 0.036 0.000 0.641 43 G HN 0.673 nan 8.290 nan 0.000 0.533 44 K N -0.222 120.199 120.400 0.036 0.000 2.244 44 K HA 0.631 4.944 4.320 -0.012 0.000 0.260 44 K C -0.755 175.869 176.600 0.040 0.000 0.951 44 K CA -1.002 55.307 56.287 0.038 0.000 0.826 44 K CB 2.283 34.805 32.500 0.036 0.000 1.108 44 K HN 0.089 nan 8.250 nan 0.000 0.433 45 L N 4.178 125.428 121.223 0.046 0.000 2.257 45 L HA 0.336 4.669 4.340 -0.012 0.000 0.290 45 L C -1.261 175.639 176.870 0.050 0.000 1.044 45 L CA -0.297 54.573 54.840 0.050 0.000 0.810 45 L CB 1.179 43.273 42.059 0.059 0.000 1.193 45 L HN 0.330 nan 8.230 nan 0.000 0.425 46 V N 3.902 123.845 119.914 0.048 0.000 2.623 46 V HA 0.406 4.519 4.120 -0.012 0.000 0.304 46 V C 0.057 176.181 176.094 0.051 0.000 1.054 46 V CA -0.711 61.619 62.300 0.050 0.000 0.882 46 V CB 1.922 33.775 31.823 0.049 0.000 1.002 46 V HN 0.775 nan 8.190 nan 0.000 0.424 47 S N 5.386 121.119 115.700 0.055 0.000 2.533 47 S HA 0.512 4.975 4.470 -0.012 0.000 0.282 47 S C -0.109 174.519 174.600 0.047 0.000 1.304 47 S CA -0.208 58.025 58.200 0.055 0.000 1.063 47 S CB 0.192 63.431 63.200 0.066 0.000 0.881 47 S HN 0.462 nan 8.310 nan 0.000 0.493 48 L N 1.896 123.138 121.223 0.032 0.000 2.358 48 L HA 0.469 4.802 4.340 -0.012 0.000 0.268 48 L C 0.723 177.575 176.870 -0.029 0.000 1.032 48 L CA -0.682 54.169 54.840 0.018 0.000 0.805 48 L CB 1.250 43.320 42.059 0.018 0.000 1.253 48 L HN 0.501 nan 8.230 nan 0.000 0.452 49 S N 0.487 116.158 115.700 -0.048 0.000 2.416 49 S HA 0.281 4.744 4.470 -0.012 0.000 0.302 49 S C 0.973 175.399 174.600 -0.290 0.000 1.120 49 S CA -0.181 57.939 58.200 -0.133 0.000 1.067 49 S CB 0.775 63.892 63.200 -0.138 0.000 1.057 49 S HN 0.676 nan 8.310 nan 0.000 0.518 50 A N 4.459 127.036 122.820 -0.405 0.000 1.940 50 A HA -0.135 4.178 4.320 -0.012 0.000 0.219 50 A C 2.072 179.323 177.584 -0.555 0.000 1.176 50 A CA 1.799 53.411 52.037 -0.709 0.000 0.631 50 A CB -0.731 17.382 19.000 -1.479 0.000 0.814 50 A HN 0.764 nan 8.150 nan 0.000 0.446 51 Q N 0.409 120.005 119.800 -0.339 0.000 2.124 51 Q HA -0.190 4.143 4.340 -0.012 0.000 0.202 51 Q C 1.980 177.603 176.000 -0.628 0.000 0.977 51 Q CA 1.924 57.537 55.803 -0.318 0.000 0.850 51 Q CB -0.415 28.226 28.738 -0.161 0.000 0.901 51 Q HN 0.685 nan 8.270 nan 0.000 0.429 52 N N -0.246 117.892 118.700 -0.937 0.000 2.104 52 N HA -0.160 4.573 4.740 -0.012 0.000 0.190 52 N C 1.540 176.788 175.510 -0.436 0.000 1.024 52 N CA 1.500 54.049 53.050 -0.835 0.000 0.853 52 N CB -0.230 37.977 38.487 -0.466 0.000 1.008 52 N HN 0.383 nan 8.380 nan 0.000 0.424 53 L N -0.271 120.689 121.223 -0.439 0.000 2.027 53 L HA -0.101 4.232 4.340 -0.012 0.000 0.206 53 L C 2.427 179.115 176.870 -0.305 0.000 1.074 53 L CA 0.688 55.261 54.840 -0.445 0.000 0.745 53 L CB -0.569 41.169 42.059 -0.535 0.000 0.898 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 V N 0.155 119.866 119.914 -0.337 0.000 2.282 54 V HA -0.327 3.786 4.120 -0.012 0.000 0.249 54 V C 1.981 178.063 176.094 -0.019 0.000 1.057 54 V CA 2.122 64.372 62.300 -0.084 0.000 1.032 54 V CB -0.508 31.247 31.823 -0.114 0.000 0.645 54 V HN 0.467 nan 8.190 nan 0.000 0.447 55 D N -1.582 118.767 120.400 -0.085 0.000 2.249 55 D HA -0.026 4.607 4.640 -0.012 0.000 0.205 55 D C 1.824 178.111 176.300 -0.021 0.000 0.962 55 D CA 1.228 55.228 54.000 -0.000 0.000 0.860 55 D CB 0.024 40.891 40.800 0.112 0.000 0.955 55 D HN 0.510 nan 8.370 nan 0.000 0.505 56 c N -0.812 117.691 118.600 -0.163 0.000 2.937 56 c HA 0.213 4.776 4.570 -0.012 0.000 0.426 56 c C 1.398 175.179 174.090 -0.516 0.000 1.321 56 c CA -0.498 55.682 56.329 -0.249 0.000 2.082 56 c CB -0.009 42.367 42.510 -0.223 0.000 2.834 56 c HN 0.115 nan 8.230 nan 0.000 0.593 57 S N 2.109 117.382 115.700 -0.712 0.000 3.729 57 S HA 0.327 4.790 4.470 -0.012 0.000 0.235 57 S C 0.693 175.255 174.600 -0.062 0.000 1.367 57 S CA 0.144 58.000 58.200 -0.575 0.000 0.907 57 S CB -0.547 62.291 63.200 -0.605 0.000 1.471 57 S HN 0.718 nan 8.310 nan 0.000 0.476 58 T N 1.719 116.320 114.554 0.080 0.000 2.292 58 T HA 0.410 4.752 4.350 -0.012 0.000 0.205 58 T C 1.108 175.845 174.700 0.062 0.000 0.863 58 T CA -0.324 61.804 62.100 0.047 0.000 1.243 58 T CB -0.425 68.462 68.868 0.030 0.000 3.036 58 T HN 0.274 nan 8.240 nan 0.000 0.446 59 E N 0.940 121.153 120.200 0.021 0.000 2.118 59 E HA -0.086 4.257 4.350 -0.012 0.000 0.195 59 E C 2.069 178.641 176.600 -0.047 0.000 0.992 59 E CA 1.242 57.631 56.400 -0.018 0.000 0.804 59 E CB -0.281 29.405 29.700 -0.022 0.000 0.741 59 E HN 0.666 nan 8.360 nan 0.000 0.458 60 K N -0.185 120.171 120.400 -0.075 0.000 2.280 60 K HA -0.157 4.156 4.320 -0.012 0.000 0.202 60 K C 0.651 176.952 176.600 -0.498 0.000 1.047 60 K CA 1.123 57.242 56.287 -0.281 0.000 0.942 60 K CB -0.012 32.278 32.500 -0.349 0.000 0.739 60 K HN 0.234 nan 8.250 nan 0.000 0.457 61 Y N -0.525 119.772 120.300 -0.005 0.000 2.485 61 Y HA 0.262 4.805 4.550 -0.012 0.000 0.260 61 Y C 1.216 177.112 175.900 -0.007 0.000 1.173 61 Y CA 0.173 58.271 58.100 -0.003 0.000 1.252 61 Y CB 1.012 39.474 38.460 0.004 0.000 1.123 61 Y HN 0.268 nan 8.280 nan 0.000 0.524 62 G N 0.478 109.302 108.800 0.041 0.000 2.155 62 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.257 62 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.257 62 G C -0.065 174.790 174.900 -0.076 0.000 0.983 62 G CA 0.065 45.193 45.100 0.047 0.000 0.676 62 G HN 0.307 nan 8.290 nan 0.000 0.528 63 N N -0.145 118.453 118.700 -0.169 0.000 2.472 63 N HA 0.614 5.347 4.740 -0.012 0.000 0.289 63 N C 0.576 175.901 175.510 -0.309 0.000 1.156 63 N CA -0.408 52.371 53.050 -0.452 0.000 0.940 63 N CB 1.128 39.232 38.487 -0.639 0.000 1.200 63 N HN 0.265 nan 8.380 nan 0.000 0.511 64 K N 0.294 120.473 120.400 -0.367 0.000 2.826 64 K HA 0.263 4.576 4.320 -0.012 0.000 0.206 64 K C 0.714 177.275 176.600 -0.064 0.000 1.116 64 K CA -0.306 55.873 56.287 -0.181 0.000 1.045 64 K CB 0.650 33.038 32.500 -0.187 0.000 0.758 64 K HN 0.806 nan 8.250 nan 0.000 0.465 65 G N 1.326 110.158 108.800 0.054 0.000 2.629 65 G HA2 -0.406 3.547 3.960 -0.012 0.000 0.313 65 G HA3 -0.406 3.547 3.960 -0.012 0.000 0.313 65 G C 1.044 176.122 174.900 0.296 0.000 1.217 65 G CA 0.539 45.788 45.100 0.249 0.000 0.994 65 G HN 0.370 nan 8.290 nan 0.000 0.549 66 c N 1.720 120.413 118.600 0.154 0.000 2.485 66 c HA 0.165 4.728 4.570 -0.012 0.000 0.283 66 c C 1.977 176.131 174.090 0.107 0.000 1.478 66 c CA 0.958 57.370 56.329 0.138 0.000 1.741 66 c CB -1.381 41.169 42.510 0.067 0.000 1.675 66 c HN 0.547 nan 8.230 nan 0.000 0.573 67 N N 0.451 119.185 118.700 0.057 0.000 2.238 67 N HA 0.281 5.014 4.740 -0.012 0.000 0.222 67 N C 0.596 176.053 175.510 -0.088 0.000 1.133 67 N CA 0.733 53.776 53.050 -0.011 0.000 0.854 67 N CB 0.775 39.236 38.487 -0.043 0.000 1.041 67 N HN 0.610 nan 8.380 nan 0.000 0.510 68 G N -0.917 107.839 108.800 -0.074 0.000 2.497 68 G HA2 0.271 4.224 3.960 -0.012 0.000 0.686 68 G HA3 0.271 4.224 3.960 -0.012 0.000 0.686 68 G C -0.568 173.674 174.900 -1.097 0.000 1.288 68 G CA -0.604 44.283 45.100 -0.355 0.000 0.899 68 G HN 0.433 nan 8.290 nan 0.000 0.608 69 G N -1.524 106.236 108.800 -1.734 0.000 2.489 69 G HA2 0.744 4.697 3.960 -0.012 0.000 0.305 69 G HA3 0.744 4.697 3.960 -0.012 0.000 0.305 69 G C -1.719 172.355 174.900 -1.376 0.000 1.311 69 G CA -0.553 43.300 45.100 -2.079 0.000 0.813 69 G HN 1.076 nan 8.290 nan 0.000 0.480 70 F N 0.154 119.717 119.950 -0.645 0.000 2.469 70 F HA 0.559 5.078 4.527 -0.012 0.000 0.332 70 F C 1.435 177.122 175.800 -0.188 0.000 1.103 70 F CA -0.878 56.938 58.000 -0.306 0.000 0.979 70 F CB 2.278 41.111 39.000 -0.278 0.000 1.137 70 F HN 0.288 nan 8.300 nan 0.000 0.463 71 M N 0.507 120.098 119.600 -0.015 0.000 2.117 71 M HA -0.129 4.344 4.480 -0.012 0.000 0.262 71 M C 2.235 178.075 176.300 -0.766 0.000 1.065 71 M CA 2.065 57.146 55.300 -0.365 0.000 1.114 71 M CB -0.851 31.562 32.600 -0.311 0.000 1.361 71 M HN 0.782 nan 8.290 nan 0.000 0.408 72 T N -2.670 111.629 114.554 -0.424 0.000 2.746 72 T HA -0.146 4.197 4.350 -0.012 0.000 0.267 72 T C 1.884 176.247 174.700 -0.562 0.000 1.039 72 T CA 1.866 63.624 62.100 -0.570 0.000 1.142 72 T CB -1.333 67.346 68.868 -0.315 0.000 0.866 72 T HN 0.551 nan 8.240 nan 0.000 0.444 73 T N 0.101 114.518 114.554 -0.228 0.000 2.985 73 T HA 0.326 4.669 4.350 -0.012 0.000 0.266 73 T C 2.295 176.956 174.700 -0.065 0.000 1.076 73 T CA 0.801 62.886 62.100 -0.026 0.000 1.135 73 T CB -0.683 68.275 68.868 0.150 0.000 0.890 73 T HN 0.496 nan 8.240 nan 0.000 0.480 74 A N 1.354 124.085 122.820 -0.149 0.000 1.877 74 A HA 0.102 4.414 4.320 -0.012 0.000 0.216 74 A C 1.964 179.480 177.584 -0.114 0.000 1.186 74 A CA 1.371 53.331 52.037 -0.129 0.000 0.620 74 A CB -1.107 17.821 19.000 -0.121 0.000 0.822 74 A HN 0.484 nan 8.150 nan 0.000 0.443 75 F N -0.219 119.642 119.950 -0.149 0.000 2.134 75 F HA -0.163 4.356 4.527 -0.012 0.000 0.299 75 F C 2.535 178.283 175.800 -0.087 0.000 1.097 75 F CA 1.553 59.461 58.000 -0.153 0.000 1.264 75 F CB -1.141 37.692 39.000 -0.279 0.000 1.001 75 F HN 0.285 nan 8.300 nan 0.000 0.479 76 Q N -0.403 119.441 119.800 0.073 0.000 2.124 76 Q HA -0.244 4.089 4.340 -0.012 0.000 0.202 76 Q C 2.140 178.192 176.000 0.086 0.000 0.977 76 Q CA 1.617 57.540 55.803 0.200 0.000 0.850 76 Q CB -0.895 28.035 28.738 0.321 0.000 0.901 76 Q HN 0.545 nan 8.270 nan 0.000 0.429 77 Y N -0.003 120.096 120.300 -0.336 0.000 2.165 77 Y HA -0.196 4.347 4.550 -0.012 0.000 0.286 77 Y C 1.636 177.379 175.900 -0.261 0.000 1.155 77 Y CA 1.909 59.607 58.100 -0.669 0.000 1.164 77 Y CB -0.239 37.569 38.460 -1.086 0.000 0.978 77 Y HN 0.167 nan 8.280 nan 0.000 0.513 78 I N -0.083 120.307 120.570 -0.300 0.000 2.226 78 I HA -0.308 3.855 4.170 -0.012 0.000 0.245 78 I C 2.309 178.276 176.117 -0.250 0.000 1.100 78 I CA 1.497 62.607 61.300 -0.317 0.000 1.374 78 I CB -0.417 37.570 38.000 -0.022 0.000 1.057 78 I HN 0.264 nan 8.210 nan 0.000 0.413 79 I N 0.742 121.252 120.570 -0.100 0.000 2.142 79 I HA -0.304 3.859 4.170 -0.012 0.000 0.240 79 I C 2.119 178.182 176.117 -0.089 0.000 1.078 79 I CA 1.492 62.766 61.300 -0.044 0.000 1.343 79 I CB -0.517 37.516 38.000 0.055 0.000 1.046 79 I HN 0.207 nan 8.210 nan 0.000 0.405 80 D N 0.507 120.855 120.400 -0.087 0.000 2.144 80 D HA -0.199 4.434 4.640 -0.012 0.000 0.199 80 D C 1.842 178.044 176.300 -0.163 0.000 0.984 80 D CA 1.311 55.279 54.000 -0.053 0.000 0.834 80 D CB -0.506 40.350 40.800 0.093 0.000 0.955 80 D HN 0.256 nan 8.370 nan 0.000 0.465 81 N N 0.448 118.908 118.700 -0.401 0.000 2.463 81 N HA -0.078 4.655 4.740 -0.012 0.000 0.181 81 N C -0.210 175.093 175.510 -0.345 0.000 1.078 81 N CA 0.277 53.019 53.050 -0.514 0.000 0.902 81 N CB 0.089 37.897 38.487 -1.132 0.000 0.970 81 N HN -0.056 nan 8.380 nan 0.000 0.451 82 K N -1.511 118.749 120.400 -0.235 0.000 3.129 82 K HA -0.148 4.165 4.320 -0.012 0.000 0.273 82 K C -0.184 176.372 176.600 -0.074 0.000 1.123 82 K CA 0.497 56.718 56.287 -0.111 0.000 0.800 82 K CB -1.786 30.686 32.500 -0.046 0.000 1.238 82 K HN 0.465 nan 8.250 nan 0.000 0.492 83 G N -0.041 108.663 108.800 -0.161 0.000 2.340 83 G HA2 0.449 4.402 3.960 -0.012 0.000 0.300 83 G HA3 0.449 4.402 3.960 -0.012 0.000 0.300 83 G C -1.881 172.990 174.900 -0.047 0.000 1.488 83 G CA -0.651 44.444 45.100 -0.009 0.000 0.878 83 G HN 0.133 nan 8.290 nan 0.000 0.618 84 I N 0.233 120.900 120.570 0.160 0.000 2.686 84 I HA 0.467 4.630 4.170 -0.012 0.000 0.295 84 I C -1.119 175.192 176.117 0.324 0.000 1.114 84 I CA -0.987 60.463 61.300 0.250 0.000 1.038 84 I CB 2.078 40.155 38.000 0.128 0.000 1.238 84 I HN 0.471 nan 8.210 nan 0.000 0.420 85 D N 4.264 124.898 120.400 0.390 0.000 2.344 85 D HA 0.213 4.846 4.640 -0.012 0.000 0.244 85 D C -0.027 176.381 176.300 0.179 0.000 1.134 85 D CA 0.108 54.284 54.000 0.294 0.000 0.930 85 D CB 1.453 42.482 40.800 0.382 0.000 1.175 85 D HN 0.570 nan 8.370 nan 0.000 0.437 86 S N -0.094 115.694 115.700 0.147 0.000 2.584 86 S HA -0.021 4.442 4.470 -0.012 0.000 0.270 86 S C 0.921 175.570 174.600 0.081 0.000 1.346 86 S CA -0.482 57.774 58.200 0.093 0.000 1.018 86 S CB 1.260 64.504 63.200 0.073 0.000 0.899 86 S HN 0.412 nan 8.310 nan 0.000 0.542 87 D N 2.041 122.477 120.400 0.060 0.000 2.117 87 D HA -0.096 4.537 4.640 -0.012 0.000 0.197 87 D C 2.066 178.406 176.300 0.067 0.000 0.987 87 D CA 1.794 55.834 54.000 0.066 0.000 0.829 87 D CB -0.542 40.299 40.800 0.069 0.000 0.961 87 D HN 0.721 nan 8.370 nan 0.000 0.460 88 A N -0.030 122.814 122.820 0.040 0.000 1.940 88 A HA -0.170 4.143 4.320 -0.012 0.000 0.219 88 A C 2.334 179.884 177.584 -0.057 0.000 1.176 88 A CA 2.490 54.531 52.037 0.007 0.000 0.631 88 A CB -0.896 18.105 19.000 0.001 0.000 0.814 88 A HN 0.399 nan 8.150 nan 0.000 0.446 89 S N -3.125 112.513 115.700 -0.104 0.000 2.436 89 S HA 0.010 4.473 4.470 -0.012 0.000 0.228 89 S C 0.631 175.114 174.600 -0.196 0.000 1.014 89 S CA 0.714 58.708 58.200 -0.344 0.000 0.950 89 S CB -0.280 62.623 63.200 -0.495 0.000 0.784 89 S HN 0.602 nan 8.310 nan 0.000 0.504 90 Y N 2.723 122.950 120.300 -0.121 0.000 2.513 90 Y HA 0.397 4.940 4.550 -0.012 0.000 0.341 90 Y C -2.910 172.990 175.900 0.001 0.000 1.075 90 Y CA -2.859 55.214 58.100 -0.044 0.000 1.190 90 Y CB 1.217 39.686 38.460 0.015 0.000 1.111 90 Y HN 0.185 nan 8.280 nan 0.000 0.644 91 P HA -0.057 nan 4.420 nan 0.000 0.272 91 P C -1.121 176.309 177.300 0.217 0.000 1.230 91 P CA 0.178 63.389 63.100 0.185 0.000 0.788 91 P CB 1.055 32.825 31.700 0.116 0.000 0.949 92 Y N 2.042 122.390 120.300 0.081 0.000 2.365 92 Y HA 0.150 4.693 4.550 -0.011 0.000 0.340 92 Y C 1.136 177.089 175.900 0.088 0.000 1.016 92 Y CA 0.308 58.450 58.100 0.070 0.000 1.196 92 Y CB 0.681 39.220 38.460 0.132 0.000 1.167 92 Y HN 0.174 nan 8.280 nan 0.000 0.509 93 K N 4.665 124.769 120.400 -0.493 0.000 2.402 93 K HA 0.322 4.635 4.320 -0.012 0.000 0.204 93 K C 0.525 176.826 176.600 -0.499 0.000 1.056 93 K CA 0.451 56.532 56.287 -0.344 0.000 1.069 93 K CB 0.337 32.746 32.500 -0.152 0.000 0.888 93 K HN 0.791 nan 8.250 nan 0.000 0.546 94 A N 2.295 124.463 122.820 -1.087 0.000 2.745 94 A HA -0.216 4.097 4.320 -0.012 0.000 0.296 94 A C 0.254 177.687 177.584 -0.251 0.000 1.500 94 A CA 1.642 53.305 52.037 -0.624 0.000 0.766 94 A CB -2.198 16.660 19.000 -0.237 0.000 1.030 94 A HN 0.544 nan 8.150 nan 0.000 0.489 95 M N -2.734 116.726 119.600 -0.233 0.000 2.682 95 M HA 0.636 5.109 4.480 -0.012 0.000 0.272 95 M C -1.574 174.684 176.300 -0.069 0.000 1.232 95 M CA -0.974 54.264 55.300 -0.102 0.000 0.849 95 M CB 1.123 33.677 32.600 -0.077 0.000 1.695 95 M HN 0.054 nan 8.290 nan 0.000 0.481 96 D N 2.758 123.143 120.400 -0.025 0.000 2.351 96 D HA 0.343 4.975 4.640 -0.012 0.000 0.251 96 D C -0.708 175.595 176.300 0.005 0.000 1.137 96 D CA 0.358 54.357 54.000 -0.001 0.000 0.879 96 D CB 1.191 41.996 40.800 0.010 0.000 1.181 96 D HN 0.537 nan 8.370 nan 0.000 0.448 97 Q N 1.053 120.868 119.800 0.027 0.000 2.528 97 Q HA 0.375 4.708 4.340 -0.012 0.000 0.289 97 Q C -0.324 175.714 176.000 0.063 0.000 1.091 97 Q CA -1.015 54.815 55.803 0.044 0.000 0.797 97 Q CB 2.276 31.056 28.738 0.071 0.000 1.466 97 Q HN 0.124 nan 8.270 nan 0.000 0.436 98 K N 0.330 120.765 120.400 0.059 0.000 2.319 98 K HA 0.098 4.411 4.320 -0.012 0.000 0.265 98 K C -0.216 176.453 176.600 0.116 0.000 1.000 98 K CA -0.267 56.061 56.287 0.069 0.000 0.943 98 K CB 0.578 33.107 32.500 0.048 0.000 0.950 98 K HN 0.506 nan 8.250 nan 0.000 0.485 99 c N 2.978 121.655 118.600 0.130 0.000 2.648 99 c HA 0.034 4.597 4.570 -0.012 0.000 0.415 99 c C 0.592 174.798 174.090 0.193 0.000 1.366 99 c CA 0.087 56.538 56.329 0.204 0.000 1.756 99 c CB -0.952 41.668 42.510 0.183 0.000 2.549 99 c HN 0.747 nan 8.230 nan 0.000 0.597 100 Q N 3.542 123.482 119.800 0.233 0.000 2.115 100 Q HA 0.135 4.468 4.340 -0.012 0.000 0.249 100 Q C -0.645 175.380 176.000 0.041 0.000 0.830 100 Q CA -0.328 55.465 55.803 -0.017 0.000 1.104 100 Q CB 0.407 28.939 28.738 -0.343 0.000 1.207 100 Q HN 0.890 nan 8.270 nan 0.000 0.464 101 Y N 1.891 122.356 120.300 0.274 0.000 2.712 101 Y HA -0.003 4.540 4.550 -0.012 0.000 0.333 101 Y C -0.334 175.664 175.900 0.162 0.000 1.225 101 Y CA 0.554 58.845 58.100 0.318 0.000 1.499 101 Y CB 0.491 39.142 38.460 0.317 0.000 1.288 101 Y HN 0.005 nan 8.280 nan 0.000 0.575 102 D N 3.315 123.292 120.400 -0.705 0.000 2.863 102 D HA 0.124 4.757 4.640 -0.012 0.000 0.245 102 D C 0.419 176.198 176.300 -0.868 0.000 1.211 102 D CA 0.076 53.714 54.000 -0.605 0.000 0.888 102 D CB 1.844 42.441 40.800 -0.339 0.000 1.483 102 D HN 0.637 nan 8.370 nan 0.000 0.533 103 S N 3.347 118.700 115.700 -0.578 0.000 2.442 103 S HA -0.223 4.239 4.470 -0.012 0.000 0.236 103 S C 1.590 176.060 174.600 -0.216 0.000 1.007 103 S CA 0.972 59.012 58.200 -0.267 0.000 0.965 103 S CB -0.285 62.913 63.200 -0.003 0.000 0.773 103 S HN 0.652 nan 8.310 nan 0.000 0.504 104 K N -0.026 120.165 120.400 -0.348 0.000 2.362 104 K HA -0.084 4.229 4.320 -0.012 0.000 0.200 104 K C 0.520 176.931 176.600 -0.315 0.000 1.046 104 K CA 1.019 57.084 56.287 -0.369 0.000 0.952 104 K CB -0.407 31.788 32.500 -0.508 0.000 0.753 104 K HN 0.486 nan 8.250 nan 0.000 0.466 105 Y N 1.506 121.742 120.300 -0.107 0.000 2.555 105 Y HA 0.280 4.823 4.550 -0.012 0.000 0.259 105 Y C 0.249 176.143 175.900 -0.010 0.000 1.179 105 Y CA -1.258 56.810 58.100 -0.053 0.000 1.230 105 Y CB -0.037 38.391 38.460 -0.053 0.000 1.146 105 Y HN -0.008 nan 8.280 nan 0.000 0.526 106 R N 1.214 121.775 120.500 0.102 0.000 2.522 106 R HA 0.276 4.609 4.340 -0.012 0.000 0.284 106 R C 0.655 177.035 176.300 0.132 0.000 1.032 106 R CA 0.808 57.000 56.100 0.153 0.000 1.049 106 R CB 0.628 31.019 30.300 0.151 0.000 0.956 106 R HN 0.301 nan 8.270 nan 0.000 0.422 107 A N 3.363 126.264 122.820 0.135 0.000 2.358 107 A HA 0.424 4.736 4.320 -0.012 0.000 0.223 107 A C -0.152 177.480 177.584 0.079 0.000 1.218 107 A CA 0.560 52.656 52.037 0.098 0.000 0.942 107 A CB 0.635 19.691 19.000 0.093 0.000 1.005 107 A HN 0.763 nan 8.150 nan 0.000 0.514 108 A N -0.901 121.971 122.820 0.086 0.000 2.610 108 A HA 0.717 5.030 4.320 -0.012 0.000 0.291 108 A C -0.288 177.330 177.584 0.056 0.000 1.086 108 A CA 0.193 52.266 52.037 0.060 0.000 0.677 108 A CB 0.527 19.557 19.000 0.050 0.000 1.278 108 A HN 0.772 nan 8.150 nan 0.000 0.414 109 T N -2.556 112.017 114.554 0.031 0.000 2.907 109 T HA 0.723 5.065 4.350 -0.012 0.000 0.290 109 T C -0.608 174.092 174.700 0.001 0.000 1.066 109 T CA -0.599 61.508 62.100 0.012 0.000 1.012 109 T CB 1.229 70.103 68.868 0.009 0.000 1.184 109 T HN 1.953 nan 8.240 nan 0.000 0.522 110 C N 1.286 120.581 119.300 -0.009 0.000 2.686 110 C HA 0.754 5.207 4.460 -0.012 0.000 0.318 110 C C 1.348 176.335 174.990 -0.006 0.000 1.160 110 C CA 0.212 59.223 59.018 -0.011 0.000 1.396 110 C CB 0.934 28.679 27.740 0.008 0.000 1.924 110 C HN 1.147 nan 8.230 nan 0.000 0.471 111 S N 2.861 118.554 115.700 -0.011 0.000 2.506 111 S HA 0.290 4.753 4.470 -0.012 0.000 0.219 111 S C 0.106 174.701 174.600 -0.009 0.000 1.031 111 S CA -0.049 58.146 58.200 -0.009 0.000 0.911 111 S CB -0.079 63.113 63.200 -0.015 0.000 0.812 111 S HN 0.969 nan 8.310 nan 0.000 0.497 112 K N -0.508 119.884 120.400 -0.014 0.000 2.658 112 K HA 0.512 4.825 4.320 -0.012 0.000 0.293 112 K C -1.890 174.692 176.600 -0.030 0.000 1.026 112 K CA -1.120 55.139 56.287 -0.047 0.000 0.871 112 K CB 0.727 33.160 32.500 -0.112 0.000 1.524 112 K HN 0.249 nan 8.250 nan 0.000 0.400 113 Y N -2.139 118.060 120.300 -0.167 0.000 2.615 113 Y HA 0.729 5.272 4.550 -0.012 0.000 0.341 113 Y C -1.465 174.260 175.900 -0.291 0.000 1.089 113 Y CA -0.922 57.003 58.100 -0.291 0.000 1.049 113 Y CB 2.233 40.599 38.460 -0.157 0.000 1.296 113 Y HN 0.578 nan 8.280 nan 0.000 0.470 114 T N 1.963 116.290 114.554 -0.380 0.000 2.881 114 T HA 0.374 4.717 4.350 -0.012 0.000 0.290 114 T C -1.476 173.129 174.700 -0.158 0.000 1.000 114 T CA -0.594 61.255 62.100 -0.417 0.000 0.978 114 T CB 1.562 69.998 68.868 -0.720 0.000 0.997 114 T HN 0.691 nan 8.240 nan 0.000 0.443 115 E N 3.231 123.428 120.200 -0.005 0.000 2.156 115 E HA 0.491 4.834 4.350 -0.012 0.000 0.279 115 E C -0.718 175.929 176.600 0.078 0.000 0.965 115 E CA -0.578 55.887 56.400 0.108 0.000 0.789 115 E CB 0.514 30.317 29.700 0.170 0.000 1.098 115 E HN 0.481 nan 8.360 nan 0.000 0.397 116 L N 5.912 127.197 121.223 0.103 0.000 2.418 116 L HA 0.424 4.757 4.340 -0.012 0.000 0.265 116 L C -1.706 175.201 176.870 0.062 0.000 1.143 116 L CA -2.108 52.783 54.840 0.086 0.000 0.809 116 L CB 0.539 42.649 42.059 0.085 0.000 1.124 116 L HN 0.544 nan 8.230 nan 0.000 0.456 117 P HA -0.087 nan 4.420 nan 0.000 0.269 117 P C -0.890 176.422 177.300 0.020 0.000 1.209 117 P CA -0.089 63.044 63.100 0.054 0.000 0.776 117 P CB 0.266 31.995 31.700 0.048 0.000 0.876 118 Y N 2.155 122.411 120.300 -0.073 0.000 2.721 118 Y HA 0.221 4.765 4.550 -0.011 0.000 0.329 118 Y C 1.685 177.508 175.900 -0.128 0.000 1.211 118 Y CA 1.860 59.860 58.100 -0.166 0.000 1.512 118 Y CB -0.420 37.929 38.460 -0.185 0.000 1.249 118 Y HN 0.850 nan 8.280 nan 0.000 0.549 119 G N 4.760 113.041 108.800 -0.864 0.000 2.184 119 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.264 119 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.264 119 G C 0.199 174.970 174.900 -0.215 0.000 0.975 119 G CA -0.048 44.688 45.100 -0.607 0.000 0.642 119 G HN 0.560 nan 8.290 nan 0.000 0.536 120 R N 0.807 121.222 120.500 -0.142 0.000 2.296 120 R HA 0.312 4.645 4.340 -0.012 0.000 0.327 120 R C 1.143 177.441 176.300 -0.005 0.000 1.137 120 R CA -0.183 55.894 56.100 -0.038 0.000 1.020 120 R CB 0.434 30.729 30.300 -0.009 0.000 1.110 120 R HN 0.590 nan 8.270 nan 0.000 0.499 121 E N 1.050 121.284 120.200 0.056 0.000 2.208 121 E HA -0.167 4.176 4.350 -0.012 0.000 0.193 121 E C 0.923 177.647 176.600 0.206 0.000 0.988 121 E CA 1.156 57.679 56.400 0.205 0.000 0.828 121 E CB 0.342 30.235 29.700 0.322 0.000 0.763 121 E HN 0.542 nan 8.360 nan 0.000 0.478 122 D N 0.591 121.044 120.400 0.087 0.000 2.144 122 D HA -0.131 4.502 4.640 -0.012 0.000 0.200 122 D C 1.959 178.289 176.300 0.050 0.000 0.978 122 D CA 0.777 54.802 54.000 0.041 0.000 0.833 122 D CB -0.506 40.301 40.800 0.013 0.000 0.961 122 D HN 0.066 nan 8.370 nan 0.000 0.470 123 V N 0.582 120.526 119.914 0.051 0.000 2.453 123 V HA -0.155 3.958 4.120 -0.012 0.000 0.247 123 V C 2.567 178.700 176.094 0.066 0.000 1.048 123 V CA 1.079 63.410 62.300 0.052 0.000 1.049 123 V CB -0.598 31.251 31.823 0.043 0.000 0.672 123 V HN 0.142 nan 8.190 nan 0.000 0.457 124 L N 0.674 121.931 121.223 0.057 0.000 2.046 124 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 124 L C 2.415 179.385 176.870 0.167 0.000 1.077 124 L CA 2.172 57.025 54.840 0.022 0.000 0.747 124 L CB -0.839 41.093 42.059 -0.211 0.000 0.896 124 L HN 0.272 nan 8.230 nan 0.000 0.432 125 K N -0.463 120.105 120.400 0.280 0.000 2.032 125 K HA -0.281 4.032 4.320 -0.012 0.000 0.209 125 K C 2.164 178.832 176.600 0.112 0.000 1.048 125 K CA 1.978 58.331 56.287 0.109 0.000 0.927 125 K CB -0.246 32.110 32.500 -0.239 0.000 0.712 125 K HN 0.564 nan 8.250 nan 0.000 0.441 126 E N -0.232 120.018 120.200 0.083 0.000 2.077 126 E HA -0.202 4.141 4.350 -0.012 0.000 0.193 126 E C 1.768 178.429 176.600 0.101 0.000 0.989 126 E CA 1.092 57.544 56.400 0.088 0.000 0.800 126 E CB -0.125 29.610 29.700 0.059 0.000 0.746 126 E HN 0.441 nan 8.360 nan 0.000 0.452 127 A N 0.451 123.318 122.820 0.078 0.000 1.898 127 A HA -0.120 4.193 4.320 -0.012 0.000 0.216 127 A C 2.397 180.000 177.584 0.032 0.000 1.181 127 A CA 1.385 53.409 52.037 -0.022 0.000 0.620 127 A CB -0.626 18.354 19.000 -0.034 0.000 0.819 127 A HN 0.224 nan 8.150 nan 0.000 0.442 128 V N -0.131 119.906 119.914 0.206 0.000 2.407 128 V HA -0.239 3.874 4.120 -0.012 0.000 0.248 128 V C 3.016 179.439 176.094 0.548 0.000 1.055 128 V CA 1.931 64.470 62.300 0.398 0.000 1.049 128 V CB -1.180 30.993 31.823 0.583 0.000 0.662 128 V HN 0.614 nan 8.190 nan 0.000 0.455 129 A N 0.187 123.271 122.820 0.441 0.000 1.898 129 A HA -0.155 4.158 4.320 -0.012 0.000 0.216 129 A C 2.007 179.767 177.584 0.292 0.000 1.181 129 A CA 1.952 54.184 52.037 0.325 0.000 0.620 129 A CB -0.410 18.757 19.000 0.279 0.000 0.819 129 A HN 0.580 nan 8.150 nan 0.000 0.442 130 N N -1.298 117.525 118.700 0.206 0.000 2.368 130 N HA 0.059 4.792 4.740 -0.012 0.000 0.178 130 N C 1.284 176.839 175.510 0.074 0.000 1.076 130 N CA 0.618 53.748 53.050 0.134 0.000 0.889 130 N CB 0.264 38.794 38.487 0.071 0.000 1.040 130 N HN 0.332 nan 8.380 nan 0.000 0.463 131 K N -0.291 120.085 120.400 -0.040 0.000 2.325 131 K HA 0.383 4.696 4.320 -0.012 0.000 0.203 131 K C 1.074 177.466 176.600 -0.346 0.000 1.128 131 K CA 0.567 56.696 56.287 -0.263 0.000 0.931 131 K CB 0.832 32.889 32.500 -0.738 0.000 1.125 131 K HN 0.163 nan 8.250 nan 0.000 0.487 132 G N 1.175 109.751 108.800 -0.374 0.000 2.357 132 G HA2 0.029 3.981 3.960 -0.012 0.000 0.289 132 G HA3 0.029 3.981 3.960 -0.012 0.000 0.289 132 G C -3.143 171.411 174.900 -0.577 0.000 1.302 132 G CA -1.158 43.388 45.100 -0.923 0.000 0.936 132 G HN -0.224 nan 8.290 nan 0.000 0.513 133 P HA 0.363 nan 4.420 nan 0.000 0.265 133 P C -0.270 176.988 177.300 -0.070 0.000 1.187 133 P CA -0.069 62.916 63.100 -0.192 0.000 0.766 133 P CB 0.941 32.552 31.700 -0.148 0.000 0.820 134 V N 3.179 123.112 119.914 0.032 0.000 2.487 134 V HA 0.213 4.326 4.120 -0.012 0.000 0.298 134 V C 0.157 176.305 176.094 0.090 0.000 1.028 134 V CA -0.481 61.870 62.300 0.086 0.000 0.860 134 V CB 1.879 33.744 31.823 0.071 0.000 0.991 134 V HN 0.434 nan 8.190 nan 0.000 0.427 135 S N 3.757 119.551 115.700 0.157 0.000 2.531 135 S HA 0.512 4.975 4.470 -0.012 0.000 0.279 135 S C -0.081 174.565 174.600 0.077 0.000 1.305 135 S CA -0.358 57.918 58.200 0.126 0.000 1.058 135 S CB 0.987 64.314 63.200 0.212 0.000 0.899 135 S HN 0.914 nan 8.310 nan 0.000 0.493 136 V N 0.497 120.418 119.914 0.011 0.000 3.114 136 V HA 1.012 5.124 4.120 -0.012 0.000 0.308 136 V C 0.099 176.182 176.094 -0.018 0.000 1.168 136 V CA -1.043 61.254 62.300 -0.006 0.000 1.015 136 V CB 1.616 33.388 31.823 -0.086 0.000 1.050 136 V HN 0.812 nan 8.190 nan 0.000 0.433 137 G N 0.525 109.347 108.800 0.036 0.000 2.389 137 G HA2 0.739 4.692 3.960 -0.012 0.000 0.328 137 G HA3 0.739 4.692 3.960 -0.012 0.000 0.328 137 G C -0.550 174.350 174.900 0.001 0.000 1.133 137 G CA -0.200 44.917 45.100 0.027 0.000 0.891 137 G HN 1.895 nan 8.290 nan 0.000 0.485 138 V N -0.948 118.943 119.914 -0.038 0.000 3.040 138 V HA 0.652 4.764 4.120 -0.012 0.000 0.312 138 V C -1.001 175.050 176.094 -0.071 0.000 1.115 138 V CA -1.317 60.954 62.300 -0.049 0.000 0.998 138 V CB 2.228 34.013 31.823 -0.062 0.000 1.042 138 V HN 0.554 nan 8.190 nan 0.000 0.433 139 D N 2.351 122.712 120.400 -0.065 0.000 2.402 139 D HA 0.568 5.201 4.640 -0.012 0.000 0.235 139 D C 0.559 176.730 176.300 -0.215 0.000 1.226 139 D CA 0.413 54.369 54.000 -0.073 0.000 0.918 139 D CB 1.121 41.949 40.800 0.046 0.000 1.043 139 D HN 1.003 nan 8.370 nan 0.000 0.506 140 A N 4.530 127.071 122.820 -0.465 0.000 2.574 140 A HA 0.167 4.480 4.320 -0.012 0.000 0.283 140 A C 1.646 178.827 177.584 -0.672 0.000 1.270 140 A CA -0.375 51.028 52.037 -1.058 0.000 0.945 140 A CB 0.055 18.060 19.000 -1.658 0.000 1.127 140 A HN 0.522 nan 8.150 nan 0.000 0.522 141 R N -0.003 120.246 120.500 -0.418 0.000 2.240 141 R HA 0.046 4.379 4.340 -0.012 0.000 0.203 141 R C -0.238 175.933 176.300 -0.216 0.000 1.011 141 R CA 0.372 56.283 56.100 -0.315 0.000 1.007 141 R CB -0.028 30.032 30.300 -0.400 0.000 0.911 141 R HN 0.570 nan 8.270 nan 0.000 0.468 142 H N 0.461 119.593 119.070 0.103 0.000 2.548 142 H HA 0.099 4.648 4.556 -0.011 0.000 0.331 142 H C -1.698 173.854 175.328 0.372 0.000 1.093 142 H CA -2.317 53.869 56.048 0.229 0.000 1.367 142 H CB 1.245 31.134 29.762 0.212 0.000 1.455 142 H HN -0.198 nan 8.280 nan 0.000 0.519 143 P HA -0.216 nan 4.420 nan 0.000 0.217 143 P C 1.609 179.251 177.300 0.570 0.000 1.148 143 P CA 2.032 65.481 63.100 0.582 0.000 0.834 143 P CB 0.229 32.135 31.700 0.342 0.000 0.783 144 S N -1.796 114.197 115.700 0.488 0.000 2.399 144 S HA -0.207 4.256 4.470 -0.012 0.000 0.231 144 S C 1.870 176.799 174.600 0.549 0.000 1.022 144 S CA 0.775 59.273 58.200 0.496 0.000 0.983 144 S CB -1.780 61.713 63.200 0.488 0.000 0.803 144 S HN 0.084 nan 8.310 nan 0.000 0.480 145 F N 2.044 122.162 119.950 0.281 0.000 2.102 145 F HA -0.010 4.509 4.527 -0.012 0.000 0.298 145 F C 1.707 177.586 175.800 0.131 0.000 1.105 145 F CA 1.429 59.360 58.000 -0.115 0.000 1.239 145 F CB -0.412 38.364 39.000 -0.373 0.000 0.991 145 F HN 0.159 nan 8.300 nan 0.000 0.474 146 F N 0.106 120.418 119.950 0.604 0.000 2.269 146 F HA -0.131 4.389 4.527 -0.011 0.000 0.301 146 F C 1.853 177.888 175.800 0.392 0.000 1.082 146 F CA 0.952 59.297 58.000 0.576 0.000 1.360 146 F CB -0.820 38.385 39.000 0.342 0.000 1.041 146 F HN -0.060 nan 8.300 nan 0.000 0.512 147 L N -1.469 120.024 121.223 0.449 0.000 2.607 147 L HA 0.049 4.382 4.340 -0.012 0.000 0.228 147 L C 0.151 177.109 176.870 0.146 0.000 1.123 147 L CA -0.405 54.595 54.840 0.267 0.000 0.890 147 L CB -0.562 41.643 42.059 0.244 0.000 1.103 147 L HN 0.062 nan 8.230 nan 0.000 0.468 148 Y N 1.256 121.542 120.300 -0.024 0.000 2.717 148 Y HA -0.070 4.473 4.550 -0.013 0.000 0.330 148 Y C 1.219 176.974 175.900 -0.242 0.000 1.217 148 Y CA 0.453 58.463 58.100 -0.149 0.000 1.506 148 Y CB 0.390 38.623 38.460 -0.378 0.000 1.268 148 Y HN 0.015 nan 8.280 nan 0.000 0.561 149 R N 2.581 122.534 120.500 -0.912 0.000 2.350 149 R HA 0.211 4.544 4.340 -0.012 0.000 0.199 149 R C -0.305 175.457 176.300 -0.896 0.000 0.876 149 R CA 0.907 56.584 56.100 -0.705 0.000 1.062 149 R CB -0.065 30.028 30.300 -0.344 0.000 1.263 149 R HN 0.713 nan 8.270 nan 0.000 0.641 150 S N -1.731 113.333 115.700 -1.060 0.000 2.636 150 S HA 0.639 5.101 4.470 -0.012 0.000 0.268 150 S C 0.195 174.620 174.600 -0.292 0.000 1.159 150 S CA -0.108 57.758 58.200 -0.557 0.000 0.815 150 S CB 1.808 64.846 63.200 -0.272 0.000 1.130 150 S HN 0.523 nan 8.310 nan 0.000 0.471 151 G N -0.461 108.303 108.800 -0.060 0.000 2.593 151 G HA2 0.008 3.961 3.960 -0.012 0.000 0.237 151 G HA3 0.008 3.961 3.960 -0.012 0.000 0.237 151 G C -0.874 174.136 174.900 0.183 0.000 1.312 151 G CA -0.333 44.793 45.100 0.043 0.000 0.896 151 G HN 1.764 nan 8.290 nan 0.000 0.574 152 V N 0.679 120.701 119.914 0.181 0.000 2.384 152 V HA 0.482 4.595 4.120 -0.012 0.000 0.287 152 V C -0.023 176.252 176.094 0.301 0.000 1.020 152 V CA -0.497 61.934 62.300 0.218 0.000 0.850 152 V CB 1.368 33.285 31.823 0.157 0.000 0.987 152 V HN 0.859 nan 8.190 nan 0.000 0.436 153 Y N 6.131 126.552 120.300 0.201 0.000 2.496 153 Y HA 0.369 4.912 4.550 -0.012 0.000 0.334 153 Y C -0.829 175.203 175.900 0.220 0.000 1.080 153 Y CA -0.186 58.040 58.100 0.211 0.000 1.355 153 Y CB 0.241 38.718 38.460 0.027 0.000 1.193 153 Y HN 0.639 nan 8.280 nan 0.000 0.523 154 Y N 5.800 125.853 120.300 -0.410 0.000 2.354 154 Y HA 0.408 4.952 4.550 -0.009 0.000 0.330 154 Y C -1.580 174.051 175.900 -0.449 0.000 1.011 154 Y CA -0.988 56.799 58.100 -0.521 0.000 1.099 154 Y CB 1.144 39.394 38.460 -0.350 0.000 1.179 154 Y HN 0.637 nan 8.280 nan 0.000 0.442 155 E N 8.540 128.273 120.200 -0.778 0.000 2.186 155 E HA 0.480 4.823 4.350 -0.012 0.000 0.255 155 E C -2.543 173.757 176.600 -0.499 0.000 0.881 155 E CA -2.956 53.142 56.400 -0.502 0.000 0.752 155 E CB 1.799 31.282 29.700 -0.362 0.000 1.176 155 E HN 0.377 nan 8.360 nan 0.000 0.421 156 P HA -0.169 nan 4.420 nan 0.000 0.218 156 P C 0.793 177.985 177.300 -0.180 0.000 1.146 156 P CA 1.413 64.388 63.100 -0.208 0.000 0.813 156 P CB 0.241 31.932 31.700 -0.016 0.000 0.778 157 S N -3.133 112.423 115.700 -0.242 0.000 2.603 157 S HA 0.007 4.470 4.470 -0.012 0.000 0.220 157 S C 0.948 175.233 174.600 -0.525 0.000 0.967 157 S CA -0.351 57.669 58.200 -0.300 0.000 0.920 157 S CB -1.417 61.615 63.200 -0.280 0.000 0.773 157 S HN 0.052 nan 8.310 nan 0.000 0.529 158 c N 3.252 121.564 118.600 -0.480 0.000 2.689 158 c HA 0.592 5.155 4.570 -0.012 0.000 0.409 158 c C 1.326 175.337 174.090 -0.133 0.000 1.293 158 c CA 0.293 56.402 56.329 -0.366 0.000 2.136 158 c CB 0.249 42.531 42.510 -0.380 0.000 2.719 158 c HN 0.774 nan 8.230 nan 0.000 0.644 159 T N 1.248 115.808 114.554 0.010 0.000 2.858 159 T HA 0.412 4.754 4.350 -0.012 0.000 0.285 159 T C -0.164 174.561 174.700 0.041 0.000 1.052 159 T CA -0.523 61.606 62.100 0.047 0.000 1.009 159 T CB 1.364 70.296 68.868 0.106 0.000 1.241 159 T HN 0.492 nan 8.240 nan 0.000 0.542 160 Q N 0.455 120.298 119.800 0.071 0.000 2.280 160 Q HA 0.335 4.668 4.340 -0.012 0.000 0.202 160 Q C -0.227 175.861 176.000 0.148 0.000 0.903 160 Q CA -0.030 55.830 55.803 0.094 0.000 0.948 160 Q CB 0.015 28.835 28.738 0.137 0.000 1.058 160 Q HN 0.462 nan 8.270 nan 0.000 0.493 161 N N 1.130 119.906 118.700 0.127 0.000 2.439 161 N HA 0.094 4.827 4.740 -0.012 0.000 0.243 161 N C -0.466 175.109 175.510 0.108 0.000 1.088 161 N CA -0.053 53.077 53.050 0.134 0.000 0.940 161 N CB 1.228 39.773 38.487 0.096 0.000 1.180 161 N HN 0.043 nan 8.380 nan 0.000 0.505 162 V N 0.815 120.818 119.914 0.149 0.000 2.732 162 V HA 0.409 4.522 4.120 -0.012 0.000 0.297 162 V C 0.888 177.009 176.094 0.045 0.000 1.060 162 V CA -0.540 61.819 62.300 0.098 0.000 1.038 162 V CB 1.580 33.501 31.823 0.163 0.000 1.003 162 V HN 0.705 nan 8.190 nan 0.000 0.481 163 N N 1.253 119.960 118.700 0.010 0.000 2.116 163 N HA 0.144 4.877 4.740 -0.012 0.000 0.230 163 N C -0.433 175.113 175.510 0.059 0.000 1.326 163 N CA -0.107 52.945 53.050 0.003 0.000 0.867 163 N CB 0.189 38.661 38.487 -0.026 0.000 1.174 163 N HN 0.940 nan 8.380 nan 0.000 0.506 164 H N -0.212 118.795 119.070 -0.105 0.000 2.947 164 H HA 0.625 5.173 4.556 -0.012 0.000 0.354 164 H C -0.921 174.340 175.328 -0.112 0.000 1.085 164 H CA -0.332 55.639 56.048 -0.128 0.000 1.253 164 H CB 1.696 31.293 29.762 -0.277 0.000 1.757 164 H HN 0.179 nan 8.280 nan 0.000 0.523 165 G N 3.360 111.901 108.800 -0.432 0.000 2.322 165 G HA2 0.562 4.515 3.960 -0.012 0.000 0.309 165 G HA3 0.562 4.515 3.960 -0.012 0.000 0.309 165 G C -0.673 173.917 174.900 -0.517 0.000 1.121 165 G CA 0.072 44.976 45.100 -0.326 0.000 0.886 165 G HN 0.738 nan 8.290 nan 0.000 0.447 166 V N 0.313 120.024 119.914 -0.339 0.000 3.103 166 V HA 0.852 4.965 4.120 -0.012 0.000 0.311 166 V C -1.278 174.737 176.094 -0.131 0.000 1.322 166 V CA -1.357 60.766 62.300 -0.295 0.000 1.063 166 V CB 1.731 33.376 31.823 -0.297 0.000 1.090 166 V HN 0.713 nan 8.190 nan 0.000 0.462 167 L N 0.847 122.021 121.223 -0.081 0.000 2.406 167 L HA 0.746 5.079 4.340 -0.012 0.000 0.272 167 L C -0.691 176.217 176.870 0.064 0.000 0.980 167 L CA -0.340 54.500 54.840 -0.000 0.000 0.831 167 L CB 1.754 43.819 42.059 0.010 0.000 1.253 167 L HN 0.642 nan 8.230 nan 0.000 0.406 168 V N 6.096 126.057 119.914 0.077 0.000 2.427 168 V HA 0.145 4.257 4.120 -0.012 0.000 0.268 168 V C 0.930 177.168 176.094 0.240 0.000 1.046 168 V CA 0.250 62.650 62.300 0.165 0.000 0.970 168 V CB 1.119 32.989 31.823 0.078 0.000 1.001 168 V HN 0.684 nan 8.190 nan 0.000 0.476 169 V N 2.118 122.226 119.914 0.324 0.000 3.427 169 V HA 0.821 4.934 4.120 -0.012 0.000 0.305 169 V C 0.634 177.002 176.094 0.455 0.000 1.412 169 V CA 0.645 63.177 62.300 0.386 0.000 1.086 169 V CB -0.150 31.890 31.823 0.362 0.000 0.964 169 V HN 0.965 nan 8.190 nan 0.000 0.439 170 G N -0.040 109.008 108.800 0.413 0.000 2.321 170 G HA2 0.556 4.509 3.960 -0.012 0.000 0.296 170 G HA3 0.556 4.509 3.960 -0.012 0.000 0.296 170 G C -1.601 173.508 174.900 0.348 0.000 1.287 170 G CA -0.122 45.124 45.100 0.242 0.000 0.846 170 G HN 1.065 nan 8.290 nan 0.000 0.508 171 Y N -2.557 117.769 120.300 0.043 0.000 2.677 171 Y HA 0.857 5.399 4.550 -0.015 0.000 0.334 171 Y C 0.218 175.768 175.900 -0.584 0.000 1.196 171 Y CA -0.442 57.477 58.100 -0.300 0.000 1.059 171 Y CB 1.203 39.430 38.460 -0.388 0.000 1.315 171 Y HN 1.942 nan 8.280 nan 0.000 0.455 172 G N 0.216 108.469 108.800 -0.913 0.000 2.364 172 G HA2 0.387 4.340 3.960 -0.012 0.000 0.286 172 G HA3 0.387 4.340 3.960 -0.012 0.000 0.286 172 G C -2.476 171.988 174.900 -0.727 0.000 1.241 172 G CA -0.460 44.209 45.100 -0.719 0.000 0.887 172 G HN 0.787 nan 8.290 nan 0.000 0.484 173 D N -0.446 119.837 120.400 -0.194 0.000 2.896 173 D HA 0.568 5.201 4.640 -0.012 0.000 0.241 173 D C -1.581 174.866 176.300 0.245 0.000 1.188 173 D CA -0.345 53.679 54.000 0.040 0.000 0.879 173 D CB 2.143 42.927 40.800 -0.026 0.000 1.553 173 D HN 0.507 nan 8.370 nan 0.000 0.515 174 L N 4.078 125.464 121.223 0.272 0.000 2.372 174 L HA 0.457 4.790 4.340 -0.012 0.000 0.274 174 L C -0.479 176.436 176.870 0.075 0.000 0.988 174 L CA -0.296 54.634 54.840 0.149 0.000 0.833 174 L CB 0.866 42.970 42.059 0.076 0.000 1.236 174 L HN 0.414 nan 8.230 nan 0.000 0.410 175 N N 4.368 123.092 118.700 0.039 0.000 2.727 175 N HA -0.212 4.521 4.740 -0.012 0.000 0.249 175 N C 0.976 176.491 175.510 0.009 0.000 1.048 175 N CA 1.353 54.412 53.050 0.016 0.000 0.714 175 N CB -1.177 37.315 38.487 0.007 0.000 0.959 175 N HN 1.301 nan 8.380 nan 0.000 0.544 176 G N -1.663 107.143 108.800 0.010 0.000 2.179 176 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.260 176 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.260 176 G C -0.134 174.759 174.900 -0.011 0.000 0.977 176 G CA 0.668 45.763 45.100 -0.008 0.000 0.641 176 G HN 0.349 nan 8.290 nan 0.000 0.533 177 K N 1.486 121.897 120.400 0.019 0.000 2.293 177 K HA 0.406 4.719 4.320 -0.012 0.000 0.267 177 K C 0.306 176.947 176.600 0.068 0.000 1.010 177 K CA -0.454 55.847 56.287 0.024 0.000 0.875 177 K CB 1.417 33.940 32.500 0.038 0.000 1.106 177 K HN 0.539 nan 8.250 nan 0.000 0.450 178 E N 2.443 122.633 120.200 -0.017 0.000 2.373 178 E HA 0.095 4.438 4.350 -0.012 0.000 0.267 178 E C -0.480 176.089 176.600 -0.052 0.000 1.032 178 E CA 0.048 56.382 56.400 -0.110 0.000 0.889 178 E CB 0.435 30.012 29.700 -0.205 0.000 0.984 178 E HN 0.438 nan 8.360 nan 0.000 0.425 179 Y N -0.702 119.506 120.300 -0.154 0.000 2.588 179 Y HA 0.553 5.096 4.550 -0.012 0.000 0.343 179 Y C -1.544 174.243 175.900 -0.188 0.000 1.065 179 Y CA -1.618 56.425 58.100 -0.095 0.000 1.038 179 Y CB 0.776 39.263 38.460 0.045 0.000 1.297 179 Y HN 0.417 nan 8.280 nan 0.000 0.467 180 W N 3.144 124.641 121.300 0.328 0.000 2.469 180 W HA 0.575 5.232 4.660 -0.005 0.000 0.320 180 W C -1.016 175.777 176.519 0.457 0.000 1.086 180 W CA -0.852 56.677 57.345 0.307 0.000 1.211 180 W CB 1.767 31.362 29.460 0.225 0.000 1.298 180 W HN 0.499 nan 8.180 nan 0.000 0.525 181 L N 5.057 126.684 121.223 0.674 0.000 2.261 181 L HA 0.525 4.858 4.340 -0.012 0.000 0.289 181 L C -0.720 176.408 176.870 0.431 0.000 1.059 181 L CA -0.372 54.776 54.840 0.513 0.000 0.816 181 L CB 0.385 42.700 42.059 0.427 0.000 1.191 181 L HN 0.195 nan 8.230 nan 0.000 0.431 182 V N 5.651 125.784 119.914 0.365 0.000 2.409 182 V HA 0.376 4.489 4.120 -0.012 0.000 0.291 182 V C 0.042 176.253 176.094 0.196 0.000 1.020 182 V CA -0.900 61.549 62.300 0.249 0.000 0.848 182 V CB 1.507 33.427 31.823 0.161 0.000 0.990 182 V HN 0.668 nan 8.190 nan 0.000 0.430 183 K N 4.056 124.497 120.400 0.068 0.000 2.276 183 K HA 0.296 4.608 4.320 -0.012 0.000 0.285 183 K C -0.228 176.183 176.600 -0.314 0.000 1.062 183 K CA -0.284 55.809 56.287 -0.323 0.000 0.918 183 K CB 0.566 32.949 32.500 -0.195 0.000 1.055 183 K HN 0.713 nan 8.250 nan 0.000 0.477 184 N N 0.769 119.224 118.700 -0.408 0.000 2.502 184 N HA 0.199 4.932 4.740 -0.012 0.000 0.280 184 N C -0.649 174.578 175.510 -0.471 0.000 1.223 184 N CA -0.524 52.239 53.050 -0.477 0.000 0.966 184 N CB 1.417 39.496 38.487 -0.679 0.000 1.203 184 N HN 0.485 nan 8.380 nan 0.000 0.565 185 S N -0.435 114.956 115.700 -0.516 0.000 2.751 185 S HA 0.273 4.736 4.470 -0.012 0.000 0.247 185 S C -0.577 173.917 174.600 -0.178 0.000 1.103 185 S CA -0.664 57.248 58.200 -0.481 0.000 1.090 185 S CB -0.515 62.287 63.200 -0.663 0.000 0.928 185 S HN 0.527 nan 8.310 nan 0.000 0.502 186 W N 2.344 123.504 121.300 -0.232 0.000 3.015 186 W HA 0.621 5.275 4.660 -0.011 0.000 0.429 186 W C 1.138 177.785 176.519 0.215 0.000 0.976 186 W CA -0.596 56.708 57.345 -0.068 0.000 2.086 186 W CB -0.602 28.801 29.460 -0.094 0.000 1.125 186 W HN 0.721 nan 8.180 nan 0.000 0.721 187 G N 0.345 109.324 108.800 0.299 0.000 2.828 187 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.463 187 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.463 187 G C 0.274 175.252 174.900 0.131 0.000 1.394 187 G CA -0.062 45.188 45.100 0.249 0.000 0.862 187 G HN 0.364 nan 8.290 nan 0.000 0.540 188 H N 0.004 119.154 119.070 0.133 0.000 2.524 188 H HA 0.016 4.565 4.556 -0.012 0.000 0.282 188 H C 2.298 177.706 175.328 0.134 0.000 1.016 188 H CA 1.396 57.518 56.048 0.123 0.000 1.270 188 H CB 0.084 29.894 29.762 0.081 0.000 1.394 188 H HN 0.477 nan 8.280 nan 0.000 0.568 189 N N 0.109 118.960 118.700 0.252 0.000 2.309 189 N HA -0.125 4.608 4.740 -0.012 0.000 0.182 189 N C 0.151 175.796 175.510 0.224 0.000 1.018 189 N CA 0.039 53.206 53.050 0.195 0.000 0.876 189 N CB -0.063 38.524 38.487 0.166 0.000 0.972 189 N HN 0.180 nan 8.380 nan 0.000 0.434 190 F N 1.016 121.078 119.950 0.186 0.000 2.484 190 F HA 0.372 4.892 4.527 -0.012 0.000 0.360 190 F C 1.392 177.281 175.800 0.148 0.000 1.101 190 F CA 0.578 58.702 58.000 0.208 0.000 1.251 190 F CB 0.120 39.288 39.000 0.279 0.000 1.132 190 F HN 0.289 nan 8.300 nan 0.000 0.570 191 G N 5.352 113.574 108.800 -0.964 0.000 2.634 191 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.309 191 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.309 191 G C -0.270 174.502 174.900 -0.214 0.000 1.265 191 G CA 0.437 45.130 45.100 -0.678 0.000 0.998 191 G HN 0.803 nan 8.290 nan 0.000 0.551 192 E N 2.032 122.225 120.200 -0.013 0.000 1.998 192 E HA 0.365 4.708 4.350 -0.012 0.000 0.257 192 E C -0.062 176.647 176.600 0.180 0.000 1.038 192 E CA -0.101 56.336 56.400 0.060 0.000 0.869 192 E CB 0.422 30.172 29.700 0.082 0.000 1.135 192 E HN 0.431 nan 8.360 nan 0.000 0.430 193 E N 1.338 121.633 120.200 0.159 0.000 2.440 193 E HA -0.273 4.070 4.350 -0.012 0.000 0.246 193 E C 0.772 177.521 176.600 0.249 0.000 1.165 193 E CA 1.101 57.652 56.400 0.251 0.000 0.726 193 E CB -1.677 28.189 29.700 0.277 0.000 1.271 193 E HN 1.060 nan 8.360 nan 0.000 0.397 194 G N -1.609 107.292 108.800 0.169 0.000 2.179 194 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.220 194 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.220 194 G C -0.071 174.794 174.900 -0.059 0.000 0.990 194 G CA 0.227 45.354 45.100 0.046 0.000 0.646 194 G HN 0.254 nan 8.290 nan 0.000 0.517 195 Y N -0.398 119.988 120.300 0.143 0.000 2.528 195 Y HA 0.792 5.335 4.550 -0.011 0.000 0.335 195 Y C 0.425 176.374 175.900 0.080 0.000 1.093 195 Y CA -0.907 57.265 58.100 0.120 0.000 1.134 195 Y CB 1.859 40.365 38.460 0.077 0.000 1.253 195 Y HN 0.247 nan 8.280 nan 0.000 0.478 196 I N 2.046 122.705 120.570 0.149 0.000 2.619 196 I HA 0.489 4.652 4.170 -0.012 0.000 0.292 196 I C -1.233 174.814 176.117 -0.117 0.000 1.100 196 I CA -0.909 60.220 61.300 -0.284 0.000 1.043 196 I CB 1.317 38.912 38.000 -0.675 0.000 1.239 196 I HN 0.622 nan 8.210 nan 0.000 0.420 197 R N 7.912 128.320 120.500 -0.153 0.000 2.221 197 R HA 0.555 4.888 4.340 -0.012 0.000 0.327 197 R C -0.978 175.390 176.300 0.113 0.000 1.033 197 R CA -0.348 55.765 56.100 0.020 0.000 0.887 197 R CB 1.233 31.405 30.300 -0.212 0.000 1.057 197 R HN 0.578 nan 8.270 nan 0.000 0.455 198 M N 1.820 121.614 119.600 0.322 0.000 2.436 198 M HA 0.372 4.845 4.480 -0.012 0.000 0.331 198 M C 0.087 176.678 176.300 0.483 0.000 1.135 198 M CA -0.896 54.669 55.300 0.441 0.000 0.987 198 M CB 2.181 35.070 32.600 0.481 0.000 1.687 198 M HN 0.629 nan 8.290 nan 0.000 0.445 199 A N 2.895 125.958 122.820 0.405 0.000 2.567 199 A HA 0.181 4.494 4.320 -0.012 0.000 0.240 199 A C -0.066 177.700 177.584 0.303 0.000 1.053 199 A CA 0.442 52.622 52.037 0.238 0.000 0.755 199 A CB 0.022 19.042 19.000 0.032 0.000 0.978 199 A HN 0.902 nan 8.150 nan 0.000 0.507 200 R N 2.476 123.013 120.500 0.062 0.000 2.637 200 R HA 0.377 4.710 4.340 -0.012 0.000 0.291 200 R C -0.279 175.988 176.300 -0.055 0.000 0.963 200 R CA -0.532 55.488 56.100 -0.133 0.000 0.901 200 R CB 0.516 30.294 30.300 -0.871 0.000 1.160 200 R HN 0.831 nan 8.270 nan 0.000 0.457 201 N N 2.406 121.133 118.700 0.045 0.000 2.735 201 N HA -0.150 4.583 4.740 -0.012 0.000 0.248 201 N C -1.224 174.317 175.510 0.053 0.000 1.083 201 N CA 0.910 53.980 53.050 0.033 0.000 0.703 201 N CB -0.440 38.013 38.487 -0.058 0.000 1.005 201 N HN 0.628 nan 8.380 nan 0.000 0.550 202 K N 0.104 120.580 120.400 0.126 0.000 3.205 202 K HA 0.361 4.674 4.320 -0.012 0.000 0.202 202 K C 0.919 177.642 176.600 0.204 0.000 1.160 202 K CA 0.238 56.612 56.287 0.145 0.000 0.995 202 K CB 0.097 32.696 32.500 0.165 0.000 1.041 202 K HN 0.390 nan 8.250 nan 0.000 0.507 203 G N 2.653 111.541 108.800 0.148 0.000 2.272 203 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.280 203 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.280 203 G C 0.175 175.157 174.900 0.136 0.000 1.067 203 G CA 0.368 45.547 45.100 0.131 0.000 0.902 203 G HN 0.569 nan 8.290 nan 0.000 0.500 204 N N -1.222 117.562 118.700 0.141 0.000 2.727 204 N HA -0.223 4.510 4.740 -0.012 0.000 0.251 204 N C 0.120 175.706 175.510 0.126 0.000 1.040 204 N CA 1.627 54.731 53.050 0.090 0.000 0.712 204 N CB -1.588 36.876 38.487 -0.038 0.000 0.912 204 N HN 1.303 nan 8.380 nan 0.000 0.545 205 H N 0.698 119.847 119.070 0.133 0.000 3.004 205 H HA 0.229 4.779 4.556 -0.011 0.000 0.316 205 H C 1.147 176.544 175.328 0.116 0.000 1.014 205 H CA 1.251 57.374 56.048 0.125 0.000 1.454 205 H CB 0.116 29.995 29.762 0.195 0.000 1.472 205 H HN 0.435 nan 8.280 nan 0.000 0.571 206 c N 3.505 121.831 118.600 -0.456 0.000 4.297 206 c HA -0.170 4.393 4.570 -0.012 0.000 0.290 206 c C 1.739 175.779 174.090 -0.084 0.000 1.444 206 c CA 1.220 57.385 56.329 -0.274 0.000 1.982 206 c CB -2.419 39.942 42.510 -0.249 0.000 1.276 206 c HN 1.487 nan 8.230 nan 0.000 0.797 207 G N -0.471 108.294 108.800 -0.059 0.000 2.160 207 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.251 207 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.251 207 G C 0.579 175.414 174.900 -0.109 0.000 1.008 207 G CA 0.566 45.627 45.100 -0.066 0.000 0.724 207 G HN 1.027 nan 8.290 nan 0.000 0.514 208 I N -0.110 120.405 120.570 -0.092 0.000 2.335 208 I HA 0.064 4.227 4.170 -0.012 0.000 0.251 208 I C 2.412 178.361 176.117 -0.280 0.000 1.129 208 I CA 2.319 63.524 61.300 -0.158 0.000 1.402 208 I CB 0.029 37.942 38.000 -0.145 0.000 1.069 208 I HN 0.417 nan 8.210 nan 0.000 0.424 209 A N -1.214 121.427 122.820 -0.298 0.000 2.423 209 A HA 0.185 4.498 4.320 -0.012 0.000 0.246 209 A C 2.028 179.317 177.584 -0.492 0.000 1.278 209 A CA 0.345 52.170 52.037 -0.354 0.000 0.903 209 A CB -0.253 18.580 19.000 -0.278 0.000 0.997 209 A HN 0.373 nan 8.150 nan 0.000 0.510 210 S N -0.222 115.134 115.700 -0.574 0.000 2.345 210 S HA 0.007 4.470 4.470 -0.012 0.000 0.220 210 S C 0.055 174.078 174.600 -0.961 0.000 1.031 210 S CA 1.193 58.758 58.200 -1.058 0.000 0.996 210 S CB -0.265 62.520 63.200 -0.693 0.000 0.882 210 S HN 0.552 nan 8.310 nan 0.000 0.445 211 F N 1.526 121.446 119.950 -0.051 0.000 2.584 211 F HA 0.431 4.952 4.527 -0.011 0.000 0.328 211 F C -2.968 172.839 175.800 0.012 0.000 1.407 211 F CA -2.604 55.414 58.000 0.029 0.000 1.145 211 F CB 0.826 39.869 39.000 0.072 0.000 1.440 211 F HN -0.040 nan 8.300 nan 0.000 0.580 212 P HA 0.475 nan 4.420 nan 0.000 0.286 212 P C -0.508 176.895 177.300 0.170 0.000 1.261 212 P CA -0.390 62.763 63.100 0.089 0.000 0.821 212 P CB 1.873 33.574 31.700 0.002 0.000 1.013 213 S N 1.178 117.011 115.700 0.221 0.000 2.550 213 S HA 0.810 5.273 4.470 -0.012 0.000 0.270 213 S C -1.555 173.237 174.600 0.319 0.000 1.145 213 S CA -0.787 57.572 58.200 0.264 0.000 0.852 213 S CB 1.133 64.543 63.200 0.351 0.000 1.119 213 S HN 0.524 nan 8.310 nan 0.000 0.465 214 Y N -1.187 119.169 120.300 0.093 0.000 2.534 214 Y HA 0.903 5.447 4.550 -0.011 0.000 0.345 214 Y C -3.406 172.295 175.900 -0.332 0.000 1.031 214 Y CA -2.486 55.547 58.100 -0.111 0.000 1.022 214 Y CB 1.532 39.944 38.460 -0.080 0.000 1.292 214 Y HN 0.574 nan 8.280 nan 0.000 0.459 215 P HA 0.443 nan 4.420 nan 0.000 0.283 215 P C -1.336 175.860 177.300 -0.173 0.000 1.278 215 P CA -0.389 62.350 63.100 -0.601 0.000 0.834 215 P CB 2.425 33.557 31.700 -0.947 0.000 1.150 216 E N -0.064 120.059 120.200 -0.129 0.000 2.317 216 E HA 0.425 4.768 4.350 -0.012 0.000 0.270 216 E C -0.025 176.546 176.600 -0.049 0.000 0.885 216 E CA -0.960 55.415 56.400 -0.041 0.000 0.760 216 E CB 1.681 31.386 29.700 0.008 0.000 1.227 216 E HN 0.291 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.552 120.570 -0.031 0.000 2.984 217 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 217 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 217 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494