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 2bzg_1_A DATA FIRST_RESID 17 DATA SEQUENCE EVQKNQVLTL EEWQDKWVNG KTAFHQEQGH QLLKKHLDTF LKGKSGLRVF DATA SEQUENCE FPLCGKAVEX KWFADRGHSV VGVEISELGI QEFFTEQNLS YSEEPITEIP DATA SEQUENCE GTKVFKSSSG NISLYCCSIF DLPRTNIGKF DXIWDRGALV AINPGDRKCY DATA SEQUENCE ADTXFSLLGK KFQYLLCVLS YDPTKHPGPP FYVPHAEIER LFGKICNIRC DATA SEQUENCE LEKVDAFEER HKSWGIDCLF EKLYLLTEK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.605 176.600 0.008 0.000 1.382 17 E CA 0.000 56.401 56.400 0.001 0.000 0.976 17 E CB 0.000 29.702 29.700 0.003 0.000 0.812 18 V N 1.815 121.747 119.914 0.031 0.000 2.282 18 V HA -0.254 3.877 4.120 0.019 0.000 0.249 18 V C 1.397 177.512 176.094 0.035 0.000 1.057 18 V CA 2.483 64.805 62.300 0.037 0.000 1.032 18 V CB -0.126 31.728 31.823 0.053 0.000 0.645 18 V HN 0.246 nan 8.190 nan 0.000 0.447 19 Q N -0.574 119.252 119.800 0.044 0.000 2.280 19 Q HA 0.060 4.412 4.340 0.019 0.000 0.201 19 Q C 1.863 177.826 176.000 -0.062 0.000 0.890 19 Q CA 0.403 56.228 55.803 0.038 0.000 0.947 19 Q CB 0.192 29.014 28.738 0.141 0.000 1.081 19 Q HN 0.874 nan 8.270 nan 0.000 0.502 20 K N -0.059 120.306 120.400 -0.059 0.000 2.209 20 K HA -0.142 4.190 4.320 0.019 0.000 0.204 20 K C 0.767 177.299 176.600 -0.113 0.000 1.048 20 K CA 1.751 57.979 56.287 -0.097 0.000 0.940 20 K CB -0.062 32.399 32.500 -0.066 0.000 0.729 20 K HN 0.108 nan 8.250 nan 0.000 0.451 21 N N 0.612 119.264 118.700 -0.080 0.000 2.270 21 N HA 0.018 4.769 4.740 0.019 0.000 0.198 21 N C -0.619 174.848 175.510 -0.071 0.000 1.117 21 N CA -0.330 52.678 53.050 -0.070 0.000 0.845 21 N CB 0.403 38.865 38.487 -0.042 0.000 0.980 21 N HN 0.141 nan 8.380 nan 0.000 0.486 22 Q N 1.135 120.875 119.800 -0.100 0.000 2.286 22 Q HA 0.145 4.497 4.340 0.019 0.000 0.267 22 Q C -0.500 175.446 176.000 -0.091 0.000 1.028 22 Q CA 0.328 56.094 55.803 -0.062 0.000 0.901 22 Q CB 1.498 30.240 28.738 0.007 0.000 1.183 22 Q HN -0.011 nan 8.270 nan 0.000 0.392 23 V N 5.555 125.461 119.914 -0.014 0.000 2.385 23 V HA 0.304 4.436 4.120 0.019 0.000 0.277 23 V C -0.002 176.124 176.094 0.052 0.000 1.012 23 V CA -0.491 61.812 62.300 0.005 0.000 0.832 23 V CB 0.975 32.791 31.823 -0.012 0.000 1.028 23 V HN 0.583 nan 8.190 nan 0.000 0.436 24 L N 3.732 125.025 121.223 0.117 0.000 2.399 24 L HA 0.646 4.997 4.340 0.019 0.000 0.266 24 L C 0.895 177.855 176.870 0.151 0.000 1.114 24 L CA -0.241 54.660 54.840 0.101 0.000 0.804 24 L CB 1.542 43.670 42.059 0.116 0.000 1.146 24 L HN 0.691 nan 8.230 nan 0.000 0.451 25 T N -1.643 112.974 114.554 0.105 0.000 2.943 25 T HA 0.424 4.785 4.350 0.019 0.000 0.284 25 T C 1.150 176.007 174.700 0.262 0.000 1.015 25 T CA -0.878 61.315 62.100 0.153 0.000 1.042 25 T CB 1.384 70.305 68.868 0.090 0.000 1.055 25 T HN 0.477 nan 8.240 nan 0.000 0.500 26 L N 0.336 121.718 121.223 0.266 0.000 2.083 26 L HA -0.074 4.277 4.340 0.019 0.000 0.209 26 L C 2.715 179.747 176.870 0.270 0.000 1.083 26 L CA 1.366 56.390 54.840 0.307 0.000 0.752 26 L CB -0.607 41.580 42.059 0.212 0.000 0.899 26 L HN 0.693 nan 8.230 nan 0.000 0.433 27 E N 0.285 120.593 120.200 0.180 0.000 2.077 27 E HA -0.203 4.159 4.350 0.019 0.000 0.193 27 E C 2.049 178.728 176.600 0.132 0.000 0.989 27 E CA 1.013 57.498 56.400 0.142 0.000 0.800 27 E CB -0.116 29.642 29.700 0.096 0.000 0.746 27 E HN 0.436 nan 8.360 nan 0.000 0.452 28 E N -0.530 119.719 120.200 0.081 0.000 2.058 28 E HA -0.198 4.163 4.350 0.019 0.000 0.194 28 E C 1.843 178.441 176.600 -0.004 0.000 0.997 28 E CA 1.237 57.623 56.400 -0.023 0.000 0.801 28 E CB -0.275 29.338 29.700 -0.145 0.000 0.746 28 E HN 0.369 nan 8.360 nan 0.000 0.450 29 W N 1.266 122.637 121.300 0.118 0.000 2.355 29 W HA -0.177 4.493 4.660 0.016 0.000 0.309 29 W C 2.509 179.194 176.519 0.276 0.000 1.206 29 W CA 0.910 58.358 57.345 0.171 0.000 1.284 29 W CB -0.154 29.405 29.460 0.165 0.000 1.145 29 W HN 0.106 nan 8.180 nan 0.000 0.502 30 Q N -0.085 119.989 119.800 0.458 0.000 2.124 30 Q HA -0.209 4.142 4.340 0.019 0.000 0.202 30 Q C 1.647 177.841 176.000 0.324 0.000 0.977 30 Q CA 1.605 57.635 55.803 0.378 0.000 0.850 30 Q CB -0.382 28.496 28.738 0.234 0.000 0.901 30 Q HN 0.219 nan 8.270 nan 0.000 0.429 31 D N 0.665 121.195 120.400 0.218 0.000 2.144 31 D HA -0.132 4.519 4.640 0.019 0.000 0.199 31 D C 1.584 177.963 176.300 0.131 0.000 0.984 31 D CA 1.115 55.200 54.000 0.142 0.000 0.834 31 D CB -0.025 40.821 40.800 0.076 0.000 0.955 31 D HN 0.165 nan 8.370 nan 0.000 0.465 32 K N -0.394 120.083 120.400 0.128 0.000 2.044 32 K HA -0.183 4.148 4.320 0.019 0.000 0.210 32 K C 2.201 178.812 176.600 0.019 0.000 1.049 32 K CA 1.253 57.566 56.287 0.043 0.000 0.927 32 K CB -0.230 32.296 32.500 0.042 0.000 0.713 32 K HN 0.237 nan 8.250 nan 0.000 0.443 33 W N 0.386 121.785 121.300 0.166 0.000 2.355 33 W HA -0.183 4.487 4.660 0.016 0.000 0.309 33 W C 2.112 178.671 176.519 0.066 0.000 1.206 33 W CA 0.583 58.001 57.345 0.122 0.000 1.284 33 W CB -0.723 28.813 29.460 0.127 0.000 1.145 33 W HN -0.185 nan 8.180 nan 0.000 0.502 34 V N 1.118 121.202 119.914 0.283 0.000 2.324 34 V HA -0.335 3.797 4.120 0.019 0.000 0.250 34 V C 1.631 177.787 176.094 0.103 0.000 1.060 34 V CA 2.024 64.424 62.300 0.167 0.000 1.042 34 V CB -0.783 31.120 31.823 0.132 0.000 0.650 34 V HN 0.246 nan 8.190 nan 0.000 0.450 35 N N -0.163 118.581 118.700 0.074 0.000 2.398 35 N HA 0.100 4.851 4.740 0.019 0.000 0.188 35 N C 1.516 177.020 175.510 -0.010 0.000 1.122 35 N CA 0.981 54.046 53.050 0.025 0.000 0.866 35 N CB 0.612 39.105 38.487 0.010 0.000 0.970 35 N HN 0.582 nan 8.380 nan 0.000 0.462 36 G N 0.951 109.738 108.800 -0.021 0.000 2.143 36 G HA2 -0.284 3.688 3.960 0.019 0.000 0.248 36 G HA3 -0.284 3.688 3.960 0.019 0.000 0.248 36 G C 0.046 174.849 174.900 -0.161 0.000 0.991 36 G CA -0.080 44.972 45.100 -0.080 0.000 0.689 36 G HN 0.266 nan 8.290 nan 0.000 0.522 37 K N 1.421 121.718 120.400 -0.173 0.000 2.333 37 K HA 0.307 4.638 4.320 0.019 0.000 0.241 37 K C 0.850 177.249 176.600 -0.335 0.000 1.193 37 K CA 0.619 56.793 56.287 -0.189 0.000 1.142 37 K CB 0.133 32.571 32.500 -0.103 0.000 1.731 37 K HN 0.488 nan 8.250 nan 0.000 0.344 38 T N -2.912 111.307 114.554 -0.557 0.000 3.448 38 T HA 0.231 4.592 4.350 0.019 0.000 0.271 38 T C 1.187 175.197 174.700 -1.149 0.000 1.002 38 T CA -0.434 60.933 62.100 -1.222 0.000 0.995 38 T CB 0.728 68.816 68.868 -1.301 0.000 1.153 38 T HN 0.197 nan 8.240 nan 0.000 0.510 39 A N 1.282 123.734 122.820 -0.613 0.000 2.172 39 A HA 0.152 4.483 4.320 0.019 0.000 0.216 39 A C 1.620 179.067 177.584 -0.227 0.000 1.154 39 A CA 0.896 52.729 52.037 -0.339 0.000 0.701 39 A CB -1.125 17.758 19.000 -0.195 0.000 0.789 39 A HN 0.828 nan 8.150 nan 0.000 0.465 40 F N -0.765 119.220 119.950 0.058 0.000 2.333 40 F HA 0.019 4.556 4.527 0.017 0.000 0.300 40 F C 1.076 176.948 175.800 0.120 0.000 1.083 40 F CA 0.336 58.409 58.000 0.122 0.000 1.395 40 F CB -1.458 37.642 39.000 0.165 0.000 1.056 40 F HN 0.352 nan 8.300 nan 0.000 0.529 41 H N 2.115 121.082 119.070 -0.171 0.000 2.803 41 H HA 0.266 4.833 4.556 0.020 0.000 0.330 41 H C -0.554 174.802 175.328 0.047 0.000 1.057 41 H CA -0.267 55.808 56.048 0.044 0.000 1.458 41 H CB 0.440 30.140 29.762 -0.103 0.000 1.470 41 H HN 0.336 nan 8.280 nan 0.000 0.560 42 Q N 4.629 124.089 119.800 -0.566 0.000 2.462 42 Q HA 0.083 4.434 4.340 0.019 0.000 0.247 42 Q C 0.369 176.094 176.000 -0.458 0.000 1.044 42 Q CA -0.522 55.073 55.803 -0.346 0.000 0.803 42 Q CB 1.279 29.963 28.738 -0.090 0.000 1.190 42 Q HN 0.778 nan 8.270 nan 0.000 0.507 43 E N 0.913 120.948 120.200 -0.274 0.000 2.160 43 E HA -0.209 4.152 4.350 0.019 0.000 0.195 43 E C 1.243 177.866 176.600 0.038 0.000 0.991 43 E CA 1.267 57.647 56.400 -0.033 0.000 0.810 43 E CB 0.244 29.986 29.700 0.071 0.000 0.742 43 E HN 0.432 nan 8.360 nan 0.000 0.466 44 Q N -0.417 119.405 119.800 0.037 0.000 2.392 44 Q HA 0.215 4.567 4.340 0.019 0.000 0.203 44 Q C 0.708 176.846 176.000 0.229 0.000 0.917 44 Q CA 0.719 56.593 55.803 0.118 0.000 0.939 44 Q CB 0.735 29.518 28.738 0.076 0.000 1.063 44 Q HN 0.232 nan 8.270 nan 0.000 0.516 45 G N 0.786 109.663 108.800 0.128 0.000 2.746 45 G HA2 -0.243 3.728 3.960 0.019 0.000 0.685 45 G HA3 -0.243 3.728 3.960 0.019 0.000 0.685 45 G C -0.873 174.153 174.900 0.209 0.000 1.350 45 G CA -0.614 44.554 45.100 0.114 0.000 0.837 45 G HN 0.378 nan 8.290 nan 0.000 0.564 46 H N 1.587 120.711 119.070 0.091 0.000 2.899 46 H HA 0.195 4.762 4.556 0.019 0.000 0.303 46 H C 1.524 177.039 175.328 0.311 0.000 1.042 46 H CA 0.358 56.538 56.048 0.220 0.000 1.479 46 H CB 1.023 30.957 29.762 0.288 0.000 1.493 46 H HN 0.492 nan 8.280 nan 0.000 0.534 47 Q N 4.628 124.452 119.800 0.041 0.000 2.245 47 Q HA -0.052 4.300 4.340 0.019 0.000 0.201 47 Q C 2.339 178.483 176.000 0.241 0.000 0.955 47 Q CA 0.489 56.372 55.803 0.133 0.000 0.870 47 Q CB 0.358 29.114 28.738 0.029 0.000 0.945 47 Q HN 0.743 nan 8.270 nan 0.000 0.461 48 L N -0.024 121.442 121.223 0.404 0.000 2.109 48 L HA -0.141 4.210 4.340 0.019 0.000 0.207 48 L C 2.257 179.477 176.870 0.583 0.000 1.086 48 L CA 0.461 55.620 54.840 0.532 0.000 0.760 48 L CB -0.470 41.961 42.059 0.620 0.000 0.910 48 L HN 0.186 nan 8.230 nan 0.000 0.437 49 L N 0.538 122.149 121.223 0.648 0.000 2.046 49 L HA -0.211 4.141 4.340 0.019 0.000 0.208 49 L C 2.566 179.621 176.870 0.308 0.000 1.077 49 L CA 1.806 56.879 54.840 0.389 0.000 0.747 49 L CB -0.640 41.348 42.059 -0.118 0.000 0.896 49 L HN 0.138 nan 8.230 nan 0.000 0.432 50 K N -0.208 120.383 120.400 0.319 0.000 2.032 50 K HA -0.291 4.041 4.320 0.019 0.000 0.209 50 K C 2.340 178.913 176.600 -0.044 0.000 1.048 50 K CA 2.030 58.336 56.287 0.031 0.000 0.927 50 K CB -0.245 32.246 32.500 -0.016 0.000 0.712 50 K HN 0.356 nan 8.250 nan 0.000 0.441 51 K N -0.356 120.049 120.400 0.009 0.000 2.032 51 K HA -0.207 4.124 4.320 0.019 0.000 0.209 51 K C 1.323 177.746 176.600 -0.294 0.000 1.048 51 K CA 2.060 58.266 56.287 -0.136 0.000 0.927 51 K CB -0.096 32.327 32.500 -0.128 0.000 0.712 51 K HN 0.375 nan 8.250 nan 0.000 0.441 52 H N -0.662 118.295 119.070 -0.189 0.000 2.551 52 H HA 0.057 4.625 4.556 0.019 0.000 0.271 52 H C 1.185 176.114 175.328 -0.665 0.000 0.984 52 H CA -0.025 55.700 56.048 -0.539 0.000 1.164 52 H CB 0.568 29.796 29.762 -0.890 0.000 1.437 52 H HN 0.085 nan 8.280 nan 0.000 0.550 53 L N 0.920 122.042 121.223 -0.170 0.000 2.013 53 L HA -0.203 4.148 4.340 0.019 0.000 0.212 53 L C 1.262 178.115 176.870 -0.028 0.000 1.073 53 L CA 1.888 56.713 54.840 -0.024 0.000 0.753 53 L CB -0.328 41.692 42.059 -0.064 0.000 0.890 53 L HN 0.194 nan 8.230 nan 0.000 0.432 54 D N -1.348 118.998 120.400 -0.089 0.000 2.117 54 D HA -0.156 4.495 4.640 0.019 0.000 0.197 54 D C 2.099 178.392 176.300 -0.013 0.000 0.987 54 D CA 1.743 55.719 54.000 -0.040 0.000 0.829 54 D CB -0.341 40.420 40.800 -0.065 0.000 0.961 54 D HN 0.375 nan 8.370 nan 0.000 0.460 55 T N 0.683 115.180 114.554 -0.095 0.000 2.708 55 T HA -0.132 4.229 4.350 0.019 0.000 0.266 55 T C 1.665 176.432 174.700 0.112 0.000 1.037 55 T CA 0.757 62.830 62.100 -0.044 0.000 1.146 55 T CB -0.387 68.406 68.868 -0.124 0.000 0.865 55 T HN 0.045 nan 8.240 nan 0.000 0.435 56 F N 1.086 121.118 119.950 0.136 0.000 2.161 56 F HA 0.083 4.621 4.527 0.019 0.000 0.300 56 F C 1.958 177.833 175.800 0.124 0.000 1.089 56 F CA 0.350 58.436 58.000 0.142 0.000 1.282 56 F CB -0.877 38.236 39.000 0.188 0.000 1.010 56 F HN 0.134 nan 8.300 nan 0.000 0.485 57 L N -0.677 120.721 121.223 0.292 0.000 2.607 57 L HA 0.068 4.419 4.340 0.019 0.000 0.228 57 L C 0.981 177.954 176.870 0.171 0.000 1.123 57 L CA -0.052 54.917 54.840 0.214 0.000 0.890 57 L CB -0.271 41.914 42.059 0.210 0.000 1.103 57 L HN -0.127 nan 8.230 nan 0.000 0.468 58 K N 1.195 121.681 120.400 0.143 0.000 2.466 58 K HA 0.062 4.394 4.320 0.019 0.000 0.278 58 K C 1.137 177.802 176.600 0.108 0.000 1.048 58 K CA 0.969 57.320 56.287 0.106 0.000 1.088 58 K CB 0.198 32.748 32.500 0.082 0.000 0.884 58 K HN 0.273 nan 8.250 nan 0.000 0.478 59 G N 3.279 112.138 108.800 0.099 0.000 2.184 59 G HA2 -0.225 3.746 3.960 0.019 0.000 0.264 59 G HA3 -0.225 3.746 3.960 0.019 0.000 0.264 59 G C -0.321 174.646 174.900 0.112 0.000 0.975 59 G CA 0.169 45.324 45.100 0.092 0.000 0.642 59 G HN 0.532 nan 8.290 nan 0.000 0.536 60 K N 0.494 120.984 120.400 0.150 0.000 2.159 60 K HA 0.702 5.034 4.320 0.019 0.000 0.266 60 K C -0.444 176.319 176.600 0.272 0.000 0.975 60 K CA -0.325 56.077 56.287 0.191 0.000 0.865 60 K CB 1.893 34.505 32.500 0.187 0.000 1.087 60 K HN 0.238 nan 8.250 nan 0.000 0.446 61 S N 0.147 115.996 115.700 0.248 0.000 2.571 61 S HA 0.507 4.989 4.470 0.019 0.000 0.284 61 S C 0.058 174.782 174.600 0.207 0.000 1.128 61 S CA 0.205 58.529 58.200 0.206 0.000 0.970 61 S CB 0.960 64.225 63.200 0.108 0.000 1.039 61 S HN 0.849 nan 8.310 nan 0.000 0.485 62 G N 3.991 112.883 108.800 0.153 0.000 2.366 62 G HA2 -0.202 3.769 3.960 0.019 0.000 0.299 62 G HA3 -0.202 3.769 3.960 0.019 0.000 0.299 62 G C -0.057 175.012 174.900 0.282 0.000 1.020 62 G CA 0.666 45.867 45.100 0.168 0.000 1.026 62 G HN 0.762 nan 8.290 nan 0.000 0.512 63 L N -0.980 120.553 121.223 0.517 0.000 2.453 63 L HA 0.440 4.792 4.340 0.019 0.000 0.261 63 L C 1.384 178.403 176.870 0.248 0.000 1.179 63 L CA -0.499 54.511 54.840 0.283 0.000 0.813 63 L CB 0.545 42.694 42.059 0.151 0.000 1.110 63 L HN 0.182 nan 8.230 nan 0.000 0.466 64 R N 0.913 121.517 120.500 0.174 0.000 2.294 64 R HA 0.538 4.889 4.340 0.019 0.000 0.319 64 R C -1.261 175.256 176.300 0.362 0.000 0.984 64 R CA -0.535 55.698 56.100 0.221 0.000 0.861 64 R CB 1.660 31.964 30.300 0.006 0.000 1.104 64 R HN 0.317 nan 8.270 nan 0.000 0.451 65 V N 4.797 124.927 119.914 0.361 0.000 2.487 65 V HA 0.369 4.500 4.120 0.019 0.000 0.298 65 V C -0.783 175.384 176.094 0.121 0.000 1.028 65 V CA -0.849 61.525 62.300 0.124 0.000 0.860 65 V CB 1.558 33.249 31.823 -0.221 0.000 0.991 65 V HN 0.538 nan 8.190 nan 0.000 0.427 66 F N 5.195 124.892 119.950 -0.421 0.000 2.443 66 F HA 0.748 5.286 4.527 0.018 0.000 0.335 66 F C -0.986 174.619 175.800 -0.325 0.000 1.104 66 F CA -1.399 56.170 58.000 -0.718 0.000 1.013 66 F CB 1.448 39.523 39.000 -1.543 0.000 1.136 66 F HN 0.354 nan 8.300 nan 0.000 0.470 67 F N 7.240 126.483 119.950 -1.179 0.000 2.359 67 F HA 0.393 4.931 4.527 0.018 0.000 0.369 67 F C -2.198 172.844 175.800 -1.262 0.000 1.084 67 F CA -2.912 54.553 58.000 -0.892 0.000 1.096 67 F CB 0.613 39.322 39.000 -0.484 0.000 1.335 67 F HN 0.257 nan 8.300 nan 0.000 0.457 68 P HA 0.064 nan 4.420 nan 0.000 0.271 68 P C -0.062 177.010 177.300 -0.380 0.000 1.216 68 P CA -0.104 62.569 63.100 -0.712 0.000 0.776 68 P CB 1.352 32.867 31.700 -0.310 0.000 0.881 69 L N 1.499 122.540 121.223 -0.303 0.000 3.677 69 L HA -0.221 4.130 4.340 0.019 0.000 0.464 69 L C 1.559 178.294 176.870 -0.224 0.000 1.278 69 L CA 0.867 55.539 54.840 -0.280 0.000 0.806 69 L CB -2.332 39.534 42.059 -0.322 0.000 1.610 69 L HN 0.610 nan 8.230 nan 0.000 0.867 70 C N -2.506 116.671 119.300 -0.205 0.000 2.481 70 C HA 0.523 4.994 4.460 0.019 0.000 0.275 70 C C 2.288 177.251 174.990 -0.046 0.000 1.419 70 C CA 0.067 59.018 59.018 -0.111 0.000 1.773 70 C CB -1.222 26.387 27.740 -0.217 0.000 1.862 70 C HN 1.355 nan 8.230 nan 0.000 0.530 71 G N 2.445 111.215 108.800 -0.050 0.000 2.634 71 G HA2 -0.365 3.607 3.960 0.019 0.000 0.309 71 G HA3 -0.365 3.607 3.960 0.019 0.000 0.309 71 G C 0.383 175.245 174.900 -0.063 0.000 1.265 71 G CA 1.007 46.191 45.100 0.139 0.000 0.998 71 G HN 1.096 nan 8.290 nan 0.000 0.551 72 K N 0.133 120.645 120.400 0.187 0.000 2.861 72 K HA 0.707 5.039 4.320 0.019 0.000 0.210 72 K C 0.490 177.284 176.600 0.323 0.000 1.112 72 K CA 0.402 56.770 56.287 0.136 0.000 1.076 72 K CB 0.744 33.309 32.500 0.109 0.000 0.853 72 K HN 1.293 nan 8.250 nan 0.000 0.463 73 A N 1.510 124.447 122.820 0.195 0.000 2.563 73 A HA 0.044 4.376 4.320 0.019 0.000 0.256 73 A C 1.425 179.089 177.584 0.133 0.000 1.056 73 A CA 0.161 52.332 52.037 0.224 0.000 0.775 73 A CB -0.112 19.036 19.000 0.247 0.000 0.973 73 A HN 0.555 nan 8.150 nan 0.000 0.516 74 V N 1.104 121.092 119.914 0.124 0.000 2.720 74 V HA -0.104 4.027 4.120 0.019 0.000 0.256 74 V C 0.808 176.674 176.094 -0.381 0.000 1.082 74 V CA 1.728 64.033 62.300 0.009 0.000 1.101 74 V CB -1.157 30.687 31.823 0.034 0.000 0.693 74 V HN 0.785 nan 8.190 nan 0.000 0.479 78 W N 0.754 122.091 121.300 0.060 0.000 2.338 78 W HA 0.018 4.691 4.660 0.020 0.000 0.304 78 W C 1.576 178.062 176.519 -0.055 0.000 1.212 78 W CA 1.070 58.375 57.345 -0.066 0.000 1.264 78 W CB -0.987 28.332 29.460 -0.235 0.000 1.142 78 W HN 0.047 nan 8.180 nan 0.000 0.512 79 F N 0.224 120.403 119.950 0.382 0.000 2.163 79 F HA -0.042 4.496 4.527 0.019 0.000 0.297 79 F C 2.542 178.536 175.800 0.324 0.000 1.094 79 F CA 1.708 59.929 58.000 0.369 0.000 1.290 79 F CB -1.379 37.820 39.000 0.333 0.000 1.017 79 F HN -0.153 nan 8.300 nan 0.000 0.483 80 A N -0.062 123.005 122.820 0.413 0.000 1.908 80 A HA -0.204 4.127 4.320 0.019 0.000 0.218 80 A C 1.894 179.596 177.584 0.197 0.000 1.181 80 A CA 2.105 54.305 52.037 0.273 0.000 0.627 80 A CB -0.846 18.292 19.000 0.231 0.000 0.818 80 A HN 0.268 nan 8.150 nan 0.000 0.445 81 D N -0.687 119.829 120.400 0.193 0.000 2.263 81 D HA -0.072 4.579 4.640 0.019 0.000 0.208 81 D C 1.750 178.103 176.300 0.088 0.000 0.971 81 D CA 0.875 54.949 54.000 0.124 0.000 0.867 81 D CB -0.196 40.673 40.800 0.114 0.000 0.929 81 D HN 0.443 nan 8.370 nan 0.000 0.492 82 R N -0.859 119.715 120.500 0.123 0.000 2.359 82 R HA 0.260 4.612 4.340 0.019 0.000 0.231 82 R C 1.047 177.251 176.300 -0.160 0.000 0.913 82 R CA 0.424 56.564 56.100 0.066 0.000 1.075 82 R CB 0.642 31.069 30.300 0.211 0.000 1.087 82 R HN 0.110 nan 8.270 nan 0.000 0.515 83 G N 0.632 109.361 108.800 -0.118 0.000 2.157 83 G HA2 -0.221 3.751 3.960 0.019 0.000 0.239 83 G HA3 -0.221 3.751 3.960 0.019 0.000 0.239 83 G C -0.172 174.572 174.900 -0.259 0.000 0.982 83 G CA -0.373 44.611 45.100 -0.193 0.000 0.650 83 G HN 0.367 nan 8.290 nan 0.000 0.527 84 H N 0.712 119.904 119.070 0.203 0.000 2.483 84 H HA 0.622 5.189 4.556 0.019 0.000 0.338 84 H C 0.591 176.038 175.328 0.198 0.000 1.152 84 H CA 0.294 56.471 56.048 0.215 0.000 1.264 84 H CB 1.599 31.541 29.762 0.300 0.000 1.510 84 H HN 0.429 nan 8.280 nan 0.000 0.530 85 S N 1.016 116.887 115.700 0.285 0.000 2.480 85 S HA 0.494 4.975 4.470 0.019 0.000 0.286 85 S C -0.120 174.634 174.600 0.256 0.000 1.180 85 S CA -0.821 57.516 58.200 0.228 0.000 1.075 85 S CB 1.153 64.459 63.200 0.177 0.000 0.996 85 S HN 0.304 nan 8.310 nan 0.000 0.487 86 V N 3.198 123.243 119.914 0.219 0.000 2.495 86 V HA 0.592 4.723 4.120 0.019 0.000 0.298 86 V C -0.486 175.712 176.094 0.175 0.000 1.031 86 V CA -0.682 61.716 62.300 0.163 0.000 0.871 86 V CB 1.653 33.486 31.823 0.017 0.000 0.988 86 V HN 0.863 nan 8.190 nan 0.000 0.432 87 V N 3.121 123.168 119.914 0.222 0.000 2.588 87 V HA 0.901 5.033 4.120 0.019 0.000 0.304 87 V C 0.463 176.577 176.094 0.034 0.000 1.042 87 V CA -0.249 62.198 62.300 0.245 0.000 0.877 87 V CB 1.858 33.974 31.823 0.490 0.000 0.996 87 V HN 1.000 nan 8.190 nan 0.000 0.425 88 G N 1.661 110.431 108.800 -0.049 0.000 2.569 88 G HA2 0.684 4.655 3.960 0.019 0.000 0.300 88 G HA3 0.684 4.655 3.960 0.019 0.000 0.300 88 G C -1.719 173.121 174.900 -0.099 0.000 1.269 88 G CA -0.784 44.164 45.100 -0.253 0.000 0.959 88 G HN 0.695 nan 8.290 nan 0.000 0.478 89 V N 0.132 119.924 119.914 -0.205 0.000 2.588 89 V HA 0.802 4.933 4.120 0.019 0.000 0.304 89 V C -1.470 174.535 176.094 -0.149 0.000 1.042 89 V CA -0.684 61.577 62.300 -0.065 0.000 0.877 89 V CB 1.834 33.656 31.823 -0.002 0.000 0.996 89 V HN 0.897 nan 8.190 nan 0.000 0.425 90 E N 4.713 124.845 120.200 -0.114 0.000 2.307 90 E HA 0.326 4.687 4.350 0.019 0.000 0.280 90 E C -0.193 176.325 176.600 -0.137 0.000 0.900 90 E CA -0.517 55.773 56.400 -0.182 0.000 0.790 90 E CB 1.737 31.270 29.700 -0.278 0.000 1.261 90 E HN 0.533 nan 8.360 nan 0.000 0.405 91 I N 2.722 123.223 120.570 -0.116 0.000 2.493 91 I HA 0.038 4.220 4.170 0.019 0.000 0.254 91 I C 0.626 176.706 176.117 -0.063 0.000 1.160 91 I CA 1.011 62.286 61.300 -0.041 0.000 1.445 91 I CB 0.111 38.121 38.000 0.017 0.000 1.086 91 I HN 0.413 nan 8.210 nan 0.000 0.433 92 S N 0.500 116.089 115.700 -0.184 0.000 2.416 92 S HA 0.064 4.546 4.470 0.019 0.000 0.287 92 S C 1.263 175.649 174.600 -0.358 0.000 1.139 92 S CA -0.403 57.636 58.200 -0.269 0.000 1.058 92 S CB 0.208 63.068 63.200 -0.567 0.000 0.967 92 S HN 0.440 nan 8.310 nan 0.000 0.495 93 E N 3.626 123.699 120.200 -0.212 0.000 2.153 93 E HA -0.164 4.197 4.350 0.019 0.000 0.194 93 E C 1.597 178.005 176.600 -0.321 0.000 0.988 93 E CA 0.993 57.232 56.400 -0.268 0.000 0.811 93 E CB -0.040 29.620 29.700 -0.066 0.000 0.746 93 E HN 0.753 nan 8.360 nan 0.000 0.466 94 L N 0.317 121.405 121.223 -0.225 0.000 2.046 94 L HA -0.063 4.288 4.340 0.019 0.000 0.208 94 L C 2.256 178.928 176.870 -0.331 0.000 1.077 94 L CA 2.255 56.997 54.840 -0.164 0.000 0.747 94 L CB -0.894 41.173 42.059 0.014 0.000 0.896 94 L HN 0.218 nan 8.230 nan 0.000 0.432 95 G N -0.586 107.750 108.800 -0.773 0.000 2.418 95 G HA2 -0.254 3.718 3.960 0.019 0.000 0.217 95 G HA3 -0.254 3.718 3.960 0.019 0.000 0.217 95 G C 1.658 176.154 174.900 -0.673 0.000 1.158 95 G CA 1.099 45.441 45.100 -1.264 0.000 0.771 95 G HN 0.441 nan 8.290 nan 0.000 0.545 96 I N 0.319 120.518 120.570 -0.618 0.000 2.163 96 I HA -0.266 3.916 4.170 0.019 0.000 0.243 96 I C 3.064 178.961 176.117 -0.366 0.000 1.085 96 I CA 1.410 62.391 61.300 -0.532 0.000 1.347 96 I CB -0.265 37.315 38.000 -0.699 0.000 1.044 96 I HN 0.248 nan 8.210 nan 0.000 0.408 97 Q N 0.302 119.894 119.800 -0.346 0.000 2.084 97 Q HA -0.236 4.115 4.340 0.019 0.000 0.202 97 Q C 2.118 178.101 176.000 -0.029 0.000 0.978 97 Q CA 1.500 57.220 55.803 -0.137 0.000 0.844 97 Q CB -0.113 28.578 28.738 -0.078 0.000 0.898 97 Q HN 0.535 nan 8.270 nan 0.000 0.426 98 E N 0.058 120.211 120.200 -0.078 0.000 2.110 98 E HA -0.196 4.165 4.350 0.019 0.000 0.193 98 E C 1.663 178.237 176.600 -0.043 0.000 0.988 98 E CA 0.842 57.227 56.400 -0.026 0.000 0.804 98 E CB -0.166 29.542 29.700 0.012 0.000 0.745 98 E HN 0.262 nan 8.360 nan 0.000 0.458 99 F N 0.786 120.577 119.950 -0.265 0.000 2.069 99 F HA -0.253 4.285 4.527 0.018 0.000 0.298 99 F C 1.791 177.416 175.800 -0.292 0.000 1.113 99 F CA 1.527 59.321 58.000 -0.343 0.000 1.214 99 F CB -0.293 38.359 39.000 -0.580 0.000 0.978 99 F HN -0.085 nan 8.300 nan 0.000 0.474 100 F N 0.462 120.331 119.950 -0.136 0.000 2.146 100 F HA -0.147 4.391 4.527 0.018 0.000 0.298 100 F C 2.595 178.333 175.800 -0.103 0.000 1.096 100 F CA 1.799 59.710 58.000 -0.148 0.000 1.275 100 F CB -1.493 37.490 39.000 -0.028 0.000 1.008 100 F HN -0.101 nan 8.300 nan 0.000 0.480 101 T N -0.527 114.098 114.554 0.119 0.000 2.708 101 T HA -0.186 4.176 4.350 0.019 0.000 0.266 101 T C 1.797 176.490 174.700 -0.013 0.000 1.037 101 T CA 1.691 63.836 62.100 0.075 0.000 1.146 101 T CB -0.311 68.602 68.868 0.075 0.000 0.865 101 T HN 0.317 nan 8.240 nan 0.000 0.435 102 E N 0.653 120.803 120.200 -0.084 0.000 2.152 102 E HA -0.062 4.300 4.350 0.019 0.000 0.192 102 E C 2.183 178.699 176.600 -0.140 0.000 0.983 102 E CA 0.617 56.962 56.400 -0.092 0.000 0.818 102 E CB 0.047 29.698 29.700 -0.081 0.000 0.758 102 E HN 0.369 nan 8.360 nan 0.000 0.467 103 Q N 0.488 120.114 119.800 -0.290 0.000 2.403 103 Q HA -0.001 4.351 4.340 0.019 0.000 0.203 103 Q C -0.001 175.925 176.000 -0.123 0.000 0.932 103 Q CA 0.042 55.672 55.803 -0.289 0.000 0.945 103 Q CB -0.029 28.320 28.738 -0.648 0.000 1.045 103 Q HN 0.165 nan 8.270 nan 0.000 0.511 104 N N 0.535 119.201 118.700 -0.057 0.000 2.714 104 N HA -0.190 4.562 4.740 0.019 0.000 0.253 104 N C -1.537 174.004 175.510 0.053 0.000 1.024 104 N CA 0.375 53.432 53.050 0.013 0.000 0.726 104 N CB -1.212 37.280 38.487 0.009 0.000 0.908 104 N HN 0.234 nan 8.380 nan 0.000 0.542 105 L N 0.597 121.890 121.223 0.117 0.000 2.333 105 L HA 0.452 4.804 4.340 0.019 0.000 0.280 105 L C 0.649 177.671 176.870 0.253 0.000 1.004 105 L CA -0.907 54.056 54.840 0.205 0.000 0.820 105 L CB 1.774 44.026 42.059 0.321 0.000 1.247 105 L HN 0.321 nan 8.230 nan 0.000 0.416 106 S N 2.029 117.807 115.700 0.129 0.000 2.585 106 S HA 0.553 5.034 4.470 0.019 0.000 0.273 106 S C -0.680 173.923 174.600 0.006 0.000 1.339 106 S CA -0.327 57.888 58.200 0.025 0.000 1.028 106 S CB 0.910 64.083 63.200 -0.046 0.000 0.906 106 S HN 0.532 nan 8.310 nan 0.000 0.528 107 Y N -1.514 118.636 120.300 -0.250 0.000 2.705 107 Y HA 0.806 5.366 4.550 0.018 0.000 0.332 107 Y C -0.597 175.170 175.900 -0.222 0.000 1.221 107 Y CA -0.813 57.066 58.100 -0.368 0.000 1.059 107 Y CB 0.793 38.677 38.460 -0.960 0.000 1.298 107 Y HN 0.968 nan 8.280 nan 0.000 0.459 108 S N -0.609 115.063 115.700 -0.048 0.000 2.685 108 S HA 0.773 5.254 4.470 0.019 0.000 0.282 108 S C -1.545 173.021 174.600 -0.057 0.000 1.159 108 S CA -1.075 57.062 58.200 -0.104 0.000 0.833 108 S CB 2.583 65.713 63.200 -0.116 0.000 1.151 108 S HN 0.769 nan 8.310 nan 0.000 0.485 109 E N -0.118 119.985 120.200 -0.162 0.000 2.277 109 E HA 0.637 4.998 4.350 0.019 0.000 0.266 109 E C -1.155 175.303 176.600 -0.237 0.000 0.901 109 E CA -0.789 55.416 56.400 -0.325 0.000 0.782 109 E CB 2.049 31.479 29.700 -0.450 0.000 1.228 109 E HN 0.680 nan 8.360 nan 0.000 0.424 110 E N 1.366 121.409 120.200 -0.262 0.000 2.393 110 E HA 0.358 4.719 4.350 0.019 0.000 0.273 110 E C -2.583 173.901 176.600 -0.193 0.000 0.918 110 E CA -2.238 54.052 56.400 -0.185 0.000 0.773 110 E CB 2.149 31.761 29.700 -0.146 0.000 1.275 110 E HN 0.264 nan 8.360 nan 0.000 0.451 111 P HA 0.181 nan 4.420 nan 0.000 0.275 111 P C -0.445 176.788 177.300 -0.112 0.000 1.228 111 P CA -0.058 62.977 63.100 -0.108 0.000 0.786 111 P CB 0.697 32.356 31.700 -0.068 0.000 0.927 112 I N 2.500 123.015 120.570 -0.092 0.000 2.269 112 I HA 0.034 4.215 4.170 0.019 0.000 0.293 112 I C 1.983 178.091 176.117 -0.015 0.000 1.106 112 I CA -0.061 61.201 61.300 -0.063 0.000 1.248 112 I CB 0.256 38.239 38.000 -0.028 0.000 1.444 112 I HN 0.414 nan 8.210 nan 0.000 0.497 113 T N 0.730 115.276 114.554 -0.014 0.000 2.881 113 T HA -0.152 4.209 4.350 0.019 0.000 0.270 113 T C 1.301 176.007 174.700 0.011 0.000 1.068 113 T CA 1.166 63.263 62.100 -0.005 0.000 1.131 113 T CB -0.127 68.737 68.868 -0.007 0.000 0.871 113 T HN 0.512 nan 8.240 nan 0.000 0.479 114 E N 0.774 120.990 120.200 0.025 0.000 2.274 114 E HA 0.142 4.504 4.350 0.019 0.000 0.194 114 E C 0.292 176.915 176.600 0.038 0.000 0.996 114 E CA 0.479 56.899 56.400 0.033 0.000 0.840 114 E CB 0.078 29.805 29.700 0.046 0.000 0.772 114 E HN 0.502 nan 8.360 nan 0.000 0.491 115 I N 1.731 122.326 120.570 0.042 0.000 2.668 115 I HA 0.264 4.446 4.170 0.019 0.000 0.276 115 I C -2.565 173.574 176.117 0.037 0.000 1.139 115 I CA -2.968 58.361 61.300 0.048 0.000 1.133 115 I CB 0.585 38.628 38.000 0.071 0.000 1.327 115 I HN -0.263 nan 8.210 nan 0.000 0.520 116 P HA 0.166 nan 4.420 nan 0.000 0.264 116 P C 1.088 178.405 177.300 0.027 0.000 1.183 116 P CA 0.962 64.075 63.100 0.022 0.000 0.763 116 P CB 0.683 32.395 31.700 0.020 0.000 0.807 117 G N 1.141 109.954 108.800 0.021 0.000 2.175 117 G HA2 -0.192 3.780 3.960 0.019 0.000 0.244 117 G HA3 -0.192 3.780 3.960 0.019 0.000 0.244 117 G C 0.272 175.193 174.900 0.036 0.000 0.982 117 G CA 0.306 45.422 45.100 0.028 0.000 0.641 117 G HN 0.855 nan 8.290 nan 0.000 0.527 118 T N -1.975 112.598 114.554 0.032 0.000 2.950 118 T HA 0.792 5.154 4.350 0.019 0.000 0.288 118 T C -0.494 174.206 174.700 -0.001 0.000 1.035 118 T CA -0.500 61.626 62.100 0.043 0.000 1.028 118 T CB 2.839 71.747 68.868 0.066 0.000 1.109 118 T HN 0.364 nan 8.240 nan 0.000 0.514 119 K N 0.325 120.726 120.400 0.001 0.000 2.477 119 K HA 0.673 5.004 4.320 0.019 0.000 0.255 119 K C -1.586 174.942 176.600 -0.121 0.000 0.952 119 K CA -1.033 55.176 56.287 -0.129 0.000 0.826 119 K CB 2.950 35.286 32.500 -0.273 0.000 1.331 119 K HN 0.487 nan 8.250 nan 0.000 0.437 120 V N 3.226 122.979 119.914 -0.268 0.000 2.472 120 V HA 0.507 4.638 4.120 0.019 0.000 0.290 120 V C -1.461 174.488 176.094 -0.243 0.000 1.037 120 V CA -0.505 61.648 62.300 -0.244 0.000 0.908 120 V CB 0.509 32.014 31.823 -0.529 0.000 0.985 120 V HN 0.555 nan 8.190 nan 0.000 0.454 121 F N 6.038 125.972 119.950 -0.026 0.000 2.385 121 F HA 0.552 5.089 4.527 0.016 0.000 0.360 121 F C 0.527 176.374 175.800 0.078 0.000 1.122 121 F CA -0.491 57.519 58.000 0.018 0.000 1.090 121 F CB 1.414 40.432 39.000 0.029 0.000 1.150 121 F HN 0.301 nan 8.300 nan 0.000 0.472 122 K N 2.447 122.924 120.400 0.128 0.000 2.307 122 K HA 0.351 4.682 4.320 0.019 0.000 0.263 122 K C -0.239 176.427 176.600 0.109 0.000 0.973 122 K CA -0.771 55.599 56.287 0.138 0.000 0.846 122 K CB 1.646 34.183 32.500 0.062 0.000 1.100 122 K HN 0.645 nan 8.250 nan 0.000 0.438 123 S N 1.425 117.266 115.700 0.235 0.000 2.558 123 S HA -0.033 4.448 4.470 0.019 0.000 0.288 123 S C 0.912 175.590 174.600 0.129 0.000 1.318 123 S CA -0.335 58.008 58.200 0.237 0.000 1.056 123 S CB 1.055 64.506 63.200 0.420 0.000 0.853 123 S HN 0.555 nan 8.310 nan 0.000 0.505 124 S N 2.689 118.439 115.700 0.083 0.000 2.400 124 S HA -0.144 4.338 4.470 0.019 0.000 0.232 124 S C 2.234 176.875 174.600 0.068 0.000 1.025 124 S CA 1.318 59.546 58.200 0.047 0.000 0.993 124 S CB -0.768 62.442 63.200 0.017 0.000 0.808 124 S HN 1.055 nan 8.310 nan 0.000 0.478 125 S N 0.899 116.660 115.700 0.101 0.000 2.442 125 S HA 0.095 4.576 4.470 0.019 0.000 0.236 125 S C 1.734 176.392 174.600 0.097 0.000 1.007 125 S CA 1.127 59.386 58.200 0.098 0.000 0.965 125 S CB -0.707 62.567 63.200 0.122 0.000 0.773 125 S HN 0.893 nan 8.310 nan 0.000 0.504 126 G N 1.246 110.112 108.800 0.110 0.000 2.176 126 G HA2 -0.298 3.673 3.960 0.019 0.000 0.253 126 G HA3 -0.298 3.673 3.960 0.019 0.000 0.253 126 G C 0.469 175.443 174.900 0.124 0.000 0.979 126 G CA 0.382 45.543 45.100 0.102 0.000 0.641 126 G HN 0.654 nan 8.290 nan 0.000 0.530 127 N N -0.491 118.300 118.700 0.152 0.000 2.250 127 N HA 0.411 5.163 4.740 0.019 0.000 0.190 127 N C 0.248 175.871 175.510 0.188 0.000 1.116 127 N CA 0.223 53.370 53.050 0.162 0.000 0.881 127 N CB 0.797 39.379 38.487 0.158 0.000 1.006 127 N HN 0.444 nan 8.380 nan 0.000 0.491 128 I N 0.404 121.105 120.570 0.218 0.000 2.512 128 I HA 0.278 4.459 4.170 0.019 0.000 0.287 128 I C -0.993 175.283 176.117 0.264 0.000 1.069 128 I CA -0.534 60.896 61.300 0.216 0.000 1.056 128 I CB 2.167 40.312 38.000 0.242 0.000 1.229 128 I HN -0.185 nan 8.210 nan 0.000 0.429 129 S N 7.009 122.846 115.700 0.228 0.000 2.605 129 S HA 0.638 5.120 4.470 0.019 0.000 0.308 129 S C -0.562 174.198 174.600 0.267 0.000 1.113 129 S CA -0.586 57.774 58.200 0.267 0.000 1.049 129 S CB 1.446 64.809 63.200 0.271 0.000 1.001 129 S HN 0.360 nan 8.310 nan 0.000 0.480 130 L N 3.686 125.073 121.223 0.273 0.000 2.298 130 L HA 0.476 4.827 4.340 0.019 0.000 0.284 130 L C -1.076 175.975 176.870 0.302 0.000 1.013 130 L CA -0.730 54.228 54.840 0.196 0.000 0.824 130 L CB 0.692 42.746 42.059 -0.008 0.000 1.221 130 L HN 0.658 nan 8.230 nan 0.000 0.418 131 Y N 1.884 122.241 120.300 0.094 0.000 2.393 131 Y HA 0.056 4.617 4.550 0.018 0.000 0.338 131 Y C 0.710 176.659 175.900 0.082 0.000 1.029 131 Y CA -0.256 57.911 58.100 0.111 0.000 1.239 131 Y CB 1.306 39.821 38.460 0.091 0.000 1.170 131 Y HN 0.555 nan 8.280 nan 0.000 0.515 132 C N 6.692 126.138 119.300 0.244 0.000 2.225 132 C HA 0.632 5.103 4.460 0.019 0.000 0.437 132 C C 0.124 175.195 174.990 0.135 0.000 1.039 132 C CA -0.817 58.298 59.018 0.163 0.000 1.406 132 C CB -2.909 24.982 27.740 0.252 0.000 1.548 132 C HN 0.920 nan 8.230 nan 0.000 0.515 133 C N 1.761 121.131 119.300 0.117 0.000 3.293 133 C HA 0.767 5.239 4.460 0.019 0.000 0.362 133 C C -0.021 175.007 174.990 0.063 0.000 1.539 133 C CA -0.559 58.522 59.018 0.105 0.000 1.201 133 C CB 0.786 28.611 27.740 0.142 0.000 1.770 133 C HN 0.544 nan 8.230 nan 0.000 0.440 134 S N -0.429 115.311 115.700 0.067 0.000 2.580 134 S HA 0.388 4.869 4.470 0.019 0.000 0.274 134 S C 0.811 175.379 174.600 -0.053 0.000 1.329 134 S CA -0.101 58.115 58.200 0.027 0.000 1.036 134 S CB 0.396 63.670 63.200 0.124 0.000 0.919 134 S HN 0.960 nan 8.310 nan 0.000 0.515 135 I N 3.729 124.168 120.570 -0.217 0.000 2.335 135 I HA -0.093 4.088 4.170 0.019 0.000 0.251 135 I C 0.964 176.883 176.117 -0.331 0.000 1.129 135 I CA 1.727 62.836 61.300 -0.319 0.000 1.402 135 I CB -0.200 37.529 38.000 -0.451 0.000 1.069 135 I HN 0.744 nan 8.210 nan 0.000 0.424 136 F N 0.304 120.272 119.950 0.030 0.000 2.748 136 F HA -0.057 4.480 4.527 0.017 0.000 0.299 136 F C 2.006 177.811 175.800 0.009 0.000 1.154 136 F CA 0.508 58.517 58.000 0.016 0.000 1.446 136 F CB -0.766 38.252 39.000 0.029 0.000 1.112 136 F HN 0.130 nan 8.300 nan 0.000 0.584 137 D N 0.080 120.556 120.400 0.127 0.000 2.277 137 D HA -0.024 4.627 4.640 0.019 0.000 0.208 137 D C 2.402 178.732 176.300 0.049 0.000 0.962 137 D CA 0.632 54.688 54.000 0.094 0.000 0.865 137 D CB -0.131 40.728 40.800 0.098 0.000 0.939 137 D HN 0.284 nan 8.370 nan 0.000 0.510 138 L N 0.766 121.983 121.223 -0.009 0.000 2.083 138 L HA -0.104 4.248 4.340 0.019 0.000 0.209 138 L C -0.514 176.317 176.870 -0.064 0.000 1.083 138 L CA 1.080 55.874 54.840 -0.076 0.000 0.752 138 L CB -1.562 40.374 42.059 -0.207 0.000 0.899 138 L HN -0.006 nan 8.230 nan 0.000 0.433 139 P HA -0.141 nan 4.420 nan 0.000 0.223 139 P C 1.151 178.446 177.300 -0.007 0.000 1.144 139 P CA 1.237 64.319 63.100 -0.030 0.000 0.783 139 P CB -0.026 31.670 31.700 -0.006 0.000 0.771 140 R N -1.097 119.411 120.500 0.013 0.000 2.317 140 R HA 0.105 4.457 4.340 0.019 0.000 0.208 140 R C 1.022 177.341 176.300 0.032 0.000 0.914 140 R CA 0.402 56.516 56.100 0.023 0.000 1.060 140 R CB -0.228 30.093 30.300 0.034 0.000 1.015 140 R HN 0.303 nan 8.270 nan 0.000 0.498 141 T N -2.968 111.606 114.554 0.035 0.000 2.923 141 T HA 0.224 4.586 4.350 0.019 0.000 0.281 141 T C 0.311 175.032 174.700 0.035 0.000 0.995 141 T CA -0.839 61.301 62.100 0.066 0.000 0.985 141 T CB 1.369 70.324 68.868 0.145 0.000 1.114 141 T HN -0.009 nan 8.240 nan 0.000 0.548 142 N N 0.158 118.893 118.700 0.059 0.000 2.558 142 N HA 0.292 5.044 4.740 0.019 0.000 0.281 142 N C 1.174 176.704 175.510 0.034 0.000 1.219 142 N CA -0.165 52.902 53.050 0.028 0.000 0.942 142 N CB -0.100 38.403 38.487 0.026 0.000 1.241 142 N HN 0.575 nan 8.380 nan 0.000 0.511 143 I N 0.428 121.009 120.570 0.018 0.000 2.423 143 I HA -0.142 4.040 4.170 0.019 0.000 0.254 143 I C 1.180 177.239 176.117 -0.097 0.000 1.151 143 I CA 0.932 62.223 61.300 -0.016 0.000 1.421 143 I CB -0.171 37.696 38.000 -0.222 0.000 1.079 143 I HN 0.376 nan 8.210 nan 0.000 0.431 144 G N 0.772 109.496 108.800 -0.127 0.000 2.542 144 G HA2 -0.211 3.761 3.960 0.019 0.000 0.235 144 G HA3 -0.211 3.761 3.960 0.019 0.000 0.235 144 G C -0.662 174.059 174.900 -0.298 0.000 1.286 144 G CA -0.361 44.614 45.100 -0.209 0.000 0.904 144 G HN 0.230 nan 8.290 nan 0.000 0.577 145 K N -0.506 119.641 120.400 -0.422 0.000 2.208 145 K HA 0.782 5.113 4.320 0.019 0.000 0.247 145 K C -0.996 175.223 176.600 -0.636 0.000 0.953 145 K CA -0.423 55.661 56.287 -0.337 0.000 0.837 145 K CB 1.552 33.949 32.500 -0.171 0.000 1.131 145 K HN 0.349 nan 8.250 nan 0.000 0.431 146 F N 0.271 120.154 119.950 -0.112 0.000 2.563 146 F HA 0.277 4.815 4.527 0.019 0.000 0.316 146 F C 0.877 176.665 175.800 -0.021 0.000 1.076 146 F CA -0.818 57.140 58.000 -0.069 0.000 0.921 146 F CB 1.618 40.556 39.000 -0.104 0.000 1.209 146 F HN 0.334 nan 8.300 nan 0.000 0.462 150 W N 6.915 127.759 121.300 -0.759 0.000 2.361 150 W HA 0.447 5.118 4.660 0.018 0.000 0.314 150 W C -1.498 174.613 176.519 -0.681 0.000 1.041 150 W CA -0.109 56.774 57.345 -0.770 0.000 1.241 150 W CB 1.454 30.188 29.460 -1.209 0.000 1.279 150 W HN 0.525 nan 8.180 nan 0.000 0.436 151 D N 6.790 126.569 120.400 -1.036 0.000 2.454 151 D HA 0.240 4.891 4.640 0.019 0.000 0.247 151 D C -1.081 174.668 176.300 -0.918 0.000 1.129 151 D CA -0.123 53.444 54.000 -0.720 0.000 0.877 151 D CB 0.915 41.595 40.800 -0.200 0.000 1.082 151 D HN 0.348 nan 8.370 nan 0.000 0.537 152 R N 2.148 122.161 120.500 -0.812 0.000 2.564 152 R HA 0.455 4.806 4.340 0.019 0.000 0.284 152 R C 0.345 176.522 176.300 -0.204 0.000 1.031 152 R CA -0.033 55.756 56.100 -0.518 0.000 0.904 152 R CB 1.280 31.266 30.300 -0.524 0.000 1.199 152 R HN 0.524 nan 8.270 nan 0.000 0.443 153 G N 2.474 111.214 108.800 -0.100 0.000 2.283 153 G HA2 -0.333 3.638 3.960 0.019 0.000 0.280 153 G HA3 -0.333 3.638 3.960 0.019 0.000 0.280 153 G C 0.266 175.044 174.900 -0.203 0.000 1.029 153 G CA 0.990 46.037 45.100 -0.088 0.000 0.840 153 G HN 0.881 nan 8.290 nan 0.000 0.505 154 A N -1.231 121.458 122.820 -0.220 0.000 2.007 154 A HA 0.647 4.979 4.320 0.019 0.000 0.200 154 A C 2.015 179.384 177.584 -0.357 0.000 2.019 154 A CA 1.194 53.072 52.037 -0.266 0.000 1.002 154 A CB -0.461 18.415 19.000 -0.206 0.000 1.213 154 A HN 1.156 nan 8.150 nan 0.000 0.635 155 L N 1.273 122.291 121.223 -0.341 0.000 2.051 155 L HA -0.165 4.186 4.340 0.019 0.000 0.214 155 L C 2.309 179.034 176.870 -0.241 0.000 1.076 155 L CA 2.871 57.436 54.840 -0.458 0.000 0.758 155 L CB -0.497 41.479 42.059 -0.139 0.000 0.890 155 L HN 0.497 nan 8.230 nan 0.000 0.433 156 V N -3.314 116.538 119.914 -0.104 0.000 3.217 156 V HA 0.108 4.240 4.120 0.019 0.000 0.264 156 V C 2.170 178.351 176.094 0.145 0.000 1.135 156 V CA 1.133 63.464 62.300 0.052 0.000 1.142 156 V CB -1.386 30.488 31.823 0.086 0.000 0.754 156 V HN 0.418 nan 8.190 nan 0.000 0.484 157 A N -0.041 122.794 122.820 0.024 0.000 2.095 157 A HA 0.387 4.718 4.320 0.019 0.000 0.212 157 A C 1.108 178.857 177.584 0.274 0.000 1.162 157 A CA 0.038 52.138 52.037 0.106 0.000 0.753 157 A CB -0.201 18.651 19.000 -0.247 0.000 0.840 157 A HN 0.415 nan 8.150 nan 0.000 0.468 158 I N 2.122 122.720 120.570 0.048 0.000 2.752 158 I HA -0.034 4.148 4.170 0.019 0.000 0.287 158 I C -0.366 175.795 176.117 0.074 0.000 1.188 158 I CA -0.170 61.148 61.300 0.029 0.000 1.427 158 I CB -0.426 37.424 38.000 -0.250 0.000 1.365 158 I HN 0.221 nan 8.210 nan 0.000 0.585 159 N N 8.886 127.625 118.700 0.064 0.000 2.359 159 N HA -0.037 4.715 4.740 0.019 0.000 0.261 159 N C -1.544 173.769 175.510 -0.329 0.000 1.267 159 N CA -0.865 52.067 53.050 -0.197 0.000 0.864 159 N CB 0.133 38.584 38.487 -0.059 0.000 1.063 159 N HN 0.331 nan 8.380 nan 0.000 0.474 160 P HA -0.143 nan 4.420 nan 0.000 0.216 160 P C 1.230 178.399 177.300 -0.218 0.000 1.154 160 P CA 1.491 64.359 63.100 -0.386 0.000 0.865 160 P CB 0.125 31.573 31.700 -0.420 0.000 0.789 161 G N -0.661 108.023 108.800 -0.193 0.000 2.470 161 G HA2 -0.214 3.757 3.960 0.019 0.000 0.220 161 G HA3 -0.214 3.757 3.960 0.019 0.000 0.220 161 G C 0.981 175.809 174.900 -0.120 0.000 1.121 161 G CA 0.702 45.719 45.100 -0.138 0.000 0.766 161 G HN 0.212 nan 8.290 nan 0.000 0.553 162 D N -0.167 120.168 120.400 -0.109 0.000 2.355 162 D HA 0.068 4.720 4.640 0.019 0.000 0.218 162 D C 2.449 178.778 176.300 0.049 0.000 1.004 162 D CA 0.003 53.960 54.000 -0.071 0.000 0.880 162 D CB -0.007 40.789 40.800 -0.006 0.000 0.911 162 D HN 0.250 nan 8.370 nan 0.000 0.528 163 R N 0.566 121.058 120.500 -0.014 0.000 2.096 163 R HA -0.073 4.278 4.340 0.019 0.000 0.235 163 R C 2.122 178.444 176.300 0.037 0.000 1.127 163 R CA 0.921 57.025 56.100 0.006 0.000 0.968 163 R CB 0.043 30.293 30.300 -0.084 0.000 0.861 163 R HN 0.080 nan 8.270 nan 0.000 0.440 164 K N 0.459 120.846 120.400 -0.022 0.000 2.025 164 K HA -0.181 4.150 4.320 0.019 0.000 0.207 164 K C 2.258 178.873 176.600 0.025 0.000 1.049 164 K CA 1.544 57.808 56.287 -0.038 0.000 0.933 164 K CB -0.308 32.157 32.500 -0.058 0.000 0.714 164 K HN 0.246 nan 8.250 nan 0.000 0.438 165 C N 0.633 119.963 119.300 0.050 0.000 2.413 165 C HA -0.171 4.300 4.460 0.019 0.000 0.276 165 C C 2.577 177.714 174.990 0.246 0.000 1.248 165 C CA 1.049 60.124 59.018 0.096 0.000 1.742 165 C CB -1.179 26.557 27.740 -0.008 0.000 2.017 165 C HN 0.638 nan 8.230 nan 0.000 0.481 166 Y N 1.971 122.411 120.300 0.233 0.000 2.128 166 Y HA -0.105 4.456 4.550 0.018 0.000 0.284 166 Y C 2.431 178.346 175.900 0.024 0.000 1.154 166 Y CA 2.324 60.532 58.100 0.179 0.000 1.149 166 Y CB -0.675 37.870 38.460 0.141 0.000 0.976 166 Y HN 0.358 nan 8.280 nan 0.000 0.505 167 A N 0.226 123.101 122.820 0.093 0.000 1.877 167 A HA -0.214 4.118 4.320 0.019 0.000 0.216 167 A C 1.924 179.430 177.584 -0.130 0.000 1.186 167 A CA 2.061 54.004 52.037 -0.157 0.000 0.620 167 A CB -0.921 17.830 19.000 -0.415 0.000 0.822 167 A HN 0.564 nan 8.150 nan 0.000 0.443 168 D N -0.178 120.244 120.400 0.038 0.000 2.144 168 D HA -0.041 4.610 4.640 0.019 0.000 0.199 168 D C 1.105 177.428 176.300 0.037 0.000 0.984 168 D CA 1.236 55.317 54.000 0.136 0.000 0.834 168 D CB -0.773 40.079 40.800 0.086 0.000 0.955 168 D HN 0.380 nan 8.370 nan 0.000 0.465 172 S N 0.693 116.405 115.700 0.021 0.000 2.474 172 S HA -0.012 4.469 4.470 0.019 0.000 0.235 172 S C 1.477 176.023 174.600 -0.090 0.000 0.997 172 S CA 1.126 59.306 58.200 -0.032 0.000 0.949 172 S CB -0.394 62.778 63.200 -0.047 0.000 0.766 172 S HN 0.428 nan 8.310 nan 0.000 0.517 173 L N 0.267 121.395 121.223 -0.158 0.000 2.585 173 L HA 0.440 4.791 4.340 0.019 0.000 0.226 173 L C 0.216 177.043 176.870 -0.072 0.000 1.113 173 L CA -0.063 54.684 54.840 -0.156 0.000 0.876 173 L CB -0.040 41.796 42.059 -0.372 0.000 1.072 173 L HN 0.225 nan 8.230 nan 0.000 0.468 174 L N 0.055 121.204 121.223 -0.123 0.000 2.312 174 L HA 0.435 4.786 4.340 0.019 0.000 0.281 174 L C 1.011 177.882 176.870 0.002 0.000 1.070 174 L CA -0.495 54.269 54.840 -0.127 0.000 0.805 174 L CB 1.270 43.062 42.059 -0.445 0.000 1.174 174 L HN -0.023 nan 8.230 nan 0.000 0.434 175 G N 1.546 110.394 108.800 0.080 0.000 2.684 175 G HA2 0.091 4.062 3.960 0.019 0.000 0.255 175 G HA3 0.091 4.062 3.960 0.019 0.000 0.255 175 G C 0.597 175.636 174.900 0.231 0.000 1.219 175 G CA -0.419 44.752 45.100 0.118 0.000 0.901 175 G HN 0.737 nan 8.290 nan 0.000 0.548 176 K N -0.490 120.010 120.400 0.166 0.000 2.103 176 K HA -0.036 4.295 4.320 0.019 0.000 0.207 176 K C 0.833 177.551 176.600 0.198 0.000 1.048 176 K CA 1.210 57.599 56.287 0.170 0.000 0.930 176 K CB -0.022 32.531 32.500 0.088 0.000 0.716 176 K HN 0.290 nan 8.250 nan 0.000 0.444 177 K N 0.290 120.785 120.400 0.157 0.000 2.270 177 K HA 0.421 4.752 4.320 0.019 0.000 0.255 177 K C -1.061 175.634 176.600 0.158 0.000 0.936 177 K CA -0.825 55.490 56.287 0.047 0.000 0.809 177 K CB 1.498 34.001 32.500 0.006 0.000 1.131 177 K HN -0.028 nan 8.250 nan 0.000 0.427 178 F N -1.224 118.759 119.950 0.055 0.000 2.693 178 F HA 0.383 4.922 4.527 0.020 0.000 0.309 178 F C -1.555 174.269 175.800 0.040 0.000 1.129 178 F CA -1.121 56.908 58.000 0.048 0.000 0.948 178 F CB 1.408 40.442 39.000 0.057 0.000 1.315 178 F HN 0.265 nan 8.300 nan 0.000 0.447 179 Q N 2.085 122.035 119.800 0.250 0.000 2.339 179 Q HA 0.274 4.625 4.340 0.019 0.000 0.268 179 Q C -2.035 174.094 176.000 0.214 0.000 1.027 179 Q CA -0.642 55.249 55.803 0.147 0.000 0.759 179 Q CB 2.854 31.594 28.738 0.003 0.000 1.244 179 Q HN 0.866 nan 8.270 nan 0.000 0.464 180 Y N 4.615 124.983 120.300 0.114 0.000 2.385 180 Y HA 0.395 4.956 4.550 0.019 0.000 0.341 180 Y C -1.035 174.747 175.900 -0.198 0.000 0.965 180 Y CA -1.019 57.032 58.100 -0.082 0.000 1.180 180 Y CB 0.640 39.023 38.460 -0.129 0.000 1.139 180 Y HN 0.494 nan 8.280 nan 0.000 0.502 181 L N 7.877 129.169 121.223 0.116 0.000 2.264 181 L HA 0.383 4.734 4.340 0.019 0.000 0.289 181 L C -1.005 175.767 176.870 -0.163 0.000 1.044 181 L CA -0.828 53.977 54.840 -0.058 0.000 0.807 181 L CB 1.289 43.376 42.059 0.046 0.000 1.192 181 L HN 0.546 nan 8.230 nan 0.000 0.425 182 L N 4.150 125.231 121.223 -0.236 0.000 2.409 182 L HA 0.535 4.887 4.340 0.019 0.000 0.272 182 L C -0.928 175.807 176.870 -0.226 0.000 0.980 182 L CA -0.035 54.607 54.840 -0.330 0.000 0.826 182 L CB 1.664 43.435 42.059 -0.481 0.000 1.268 182 L HN 0.606 nan 8.230 nan 0.000 0.407 183 C N 5.020 124.116 119.300 -0.340 0.000 2.303 183 C HA 0.852 5.323 4.460 0.019 0.000 0.326 183 C C 0.164 175.137 174.990 -0.029 0.000 1.285 183 C CA -0.687 58.245 59.018 -0.144 0.000 1.675 183 C CB 0.650 28.245 27.740 -0.241 0.000 2.289 183 C HN 0.711 nan 8.230 nan 0.000 0.512 184 V N 2.623 122.604 119.914 0.113 0.000 3.074 184 V HA 0.761 4.892 4.120 0.019 0.000 0.314 184 V C -0.904 175.330 176.094 0.233 0.000 1.117 184 V CA -0.845 61.536 62.300 0.135 0.000 1.014 184 V CB 1.733 33.607 31.823 0.084 0.000 1.057 184 V HN 0.705 nan 8.190 nan 0.000 0.438 185 L N 2.061 123.453 121.223 0.281 0.000 2.329 185 L HA 0.686 5.037 4.340 0.019 0.000 0.279 185 L C 0.057 177.211 176.870 0.473 0.000 1.014 185 L CA -0.367 54.712 54.840 0.398 0.000 0.814 185 L CB 1.971 44.325 42.059 0.492 0.000 1.257 185 L HN 0.871 nan 8.230 nan 0.000 0.424 186 S N 2.746 118.737 115.700 0.486 0.000 2.474 186 S HA 0.699 5.181 4.470 0.019 0.000 0.321 186 S C -1.101 173.758 174.600 0.432 0.000 1.080 186 S CA -0.385 58.094 58.200 0.464 0.000 1.106 186 S CB 0.291 63.722 63.200 0.385 0.000 0.984 186 S HN 0.472 nan 8.310 nan 0.000 0.464 187 Y N 1.066 121.445 120.300 0.132 0.000 2.725 187 Y HA 0.580 5.141 4.550 0.019 0.000 0.333 187 Y C -1.078 174.677 175.900 -0.241 0.000 1.242 187 Y CA -1.400 56.726 58.100 0.044 0.000 1.059 187 Y CB 0.435 39.010 38.460 0.193 0.000 1.306 187 Y HN 0.383 nan 8.280 nan 0.000 0.454 188 D N 3.320 123.772 120.400 0.086 0.000 2.336 188 D HA 0.242 4.893 4.640 0.019 0.000 0.249 188 D C -1.760 174.543 176.300 0.005 0.000 1.213 188 D CA -2.426 51.526 54.000 -0.081 0.000 0.870 188 D CB 1.469 42.294 40.800 0.041 0.000 1.076 188 D HN 0.447 nan 8.370 nan 0.000 0.483 189 P HA -0.073 nan 4.420 nan 0.000 0.237 189 P C 1.006 178.364 177.300 0.097 0.000 1.178 189 P CA 0.690 63.755 63.100 -0.059 0.000 0.766 189 P CB -0.034 31.596 31.700 -0.117 0.000 0.876 190 T N -3.964 110.630 114.554 0.068 0.000 3.088 190 T HA 0.106 4.468 4.350 0.019 0.000 0.259 190 T C 1.542 176.310 174.700 0.114 0.000 1.122 190 T CA 0.442 62.588 62.100 0.077 0.000 1.095 190 T CB -0.303 68.594 68.868 0.048 0.000 0.930 190 T HN 0.004 nan 8.240 nan 0.000 0.508 191 K N 0.205 120.710 120.400 0.175 0.000 2.308 191 K HA 0.162 4.494 4.320 0.019 0.000 0.197 191 K C 0.152 176.905 176.600 0.256 0.000 1.049 191 K CA 0.395 56.799 56.287 0.195 0.000 0.991 191 K CB 0.195 32.816 32.500 0.202 0.000 0.836 191 K HN 0.556 nan 8.250 nan 0.000 0.500 192 H N 0.833 120.006 119.070 0.171 0.000 2.877 192 H HA 0.203 4.770 4.556 0.019 0.000 0.347 192 H C -2.437 172.961 175.328 0.116 0.000 1.042 192 H CA -1.765 54.330 56.048 0.077 0.000 1.276 192 H CB 2.201 31.921 29.762 -0.070 0.000 1.681 192 H HN -0.232 nan 8.280 nan 0.000 0.521 193 P HA 0.191 nan 4.420 nan 0.000 0.249 193 P C 0.229 177.362 177.300 -0.278 0.000 1.229 193 P CA 1.112 64.097 63.100 -0.193 0.000 0.788 193 P CB 0.248 31.877 31.700 -0.120 0.000 1.072 194 G N 1.288 109.494 108.800 -0.990 0.000 2.795 194 G HA2 -0.120 3.851 3.960 0.019 0.000 0.664 194 G HA3 -0.120 3.851 3.960 0.019 0.000 0.664 194 G C -3.016 171.287 174.900 -0.995 0.000 1.381 194 G CA -0.644 43.804 45.100 -1.087 0.000 0.853 194 G HN 0.125 nan 8.290 nan 0.000 0.545 195 P HA 0.412 nan 4.420 nan 0.000 0.276 195 P C -2.460 174.469 177.300 -0.617 0.000 1.252 195 P CA -1.268 61.176 63.100 -1.094 0.000 0.802 195 P CB 0.628 31.977 31.700 -0.586 0.000 1.035 196 P HA 0.192 nan 4.420 nan 0.000 0.272 196 P C -0.564 176.588 177.300 -0.248 0.000 1.223 196 P CA 0.122 63.059 63.100 -0.272 0.000 0.784 196 P CB 0.271 31.994 31.700 0.038 0.000 0.923 197 F N 0.381 120.422 119.950 0.151 0.000 2.370 197 F HA 0.250 4.788 4.527 0.017 0.000 0.319 197 F C 0.844 176.779 175.800 0.224 0.000 1.129 197 F CA -0.236 57.867 58.000 0.173 0.000 1.109 197 F CB 0.046 39.081 39.000 0.058 0.000 1.262 197 F HN 0.260 nan 8.300 nan 0.000 0.534 198 Y N 1.631 122.028 120.300 0.162 0.000 2.404 198 Y HA 0.510 5.071 4.550 0.018 0.000 0.344 198 Y C -0.809 175.079 175.900 -0.021 0.000 0.995 198 Y CA -1.215 56.812 58.100 -0.121 0.000 1.201 198 Y CB 0.494 38.698 38.460 -0.426 0.000 1.151 198 Y HN 0.232 nan 8.280 nan 0.000 0.517 199 V N 10.102 129.796 119.914 -0.367 0.000 2.266 199 V HA 0.319 4.450 4.120 0.019 0.000 0.271 199 V C -2.107 173.665 176.094 -0.537 0.000 1.032 199 V CA -1.621 60.447 62.300 -0.386 0.000 0.806 199 V CB 0.574 32.301 31.823 -0.158 0.000 1.052 199 V HN 0.699 nan 8.190 nan 0.000 0.449 200 P HA 0.202 nan 4.420 nan 0.000 0.276 200 P C 0.720 177.913 177.300 -0.178 0.000 1.252 200 P CA -0.232 62.573 63.100 -0.493 0.000 0.802 200 P CB 1.310 32.739 31.700 -0.452 0.000 1.035 201 H N 1.684 120.703 119.070 -0.085 0.000 2.353 201 H HA -0.195 4.372 4.556 0.019 0.000 0.298 201 H C 1.925 177.214 175.328 -0.065 0.000 1.103 201 H CA 2.902 58.931 56.048 -0.033 0.000 1.293 201 H CB -0.608 29.203 29.762 0.082 0.000 1.372 201 H HN 0.456 nan 8.280 nan 0.000 0.501 202 A N 0.130 122.943 122.820 -0.012 0.000 1.978 202 A HA -0.238 4.094 4.320 0.019 0.000 0.220 202 A C 2.314 179.815 177.584 -0.138 0.000 1.170 202 A CA 1.998 53.999 52.037 -0.059 0.000 0.636 202 A CB -0.556 18.443 19.000 -0.002 0.000 0.810 202 A HN 0.612 nan 8.150 nan 0.000 0.448 203 E N 0.254 120.352 120.200 -0.169 0.000 2.072 203 E HA -0.098 4.263 4.350 0.019 0.000 0.190 203 E C 1.696 178.180 176.600 -0.193 0.000 0.982 203 E CA 1.243 57.535 56.400 -0.179 0.000 0.803 203 E CB -0.392 29.189 29.700 -0.199 0.000 0.755 203 E HN 0.641 nan 8.360 nan 0.000 0.453 204 I N 0.743 121.169 120.570 -0.240 0.000 2.163 204 I HA -0.286 3.895 4.170 0.019 0.000 0.243 204 I C 2.280 178.306 176.117 -0.151 0.000 1.085 204 I CA 1.626 62.807 61.300 -0.199 0.000 1.347 204 I CB -0.379 37.316 38.000 -0.509 0.000 1.044 204 I HN 0.202 nan 8.210 nan 0.000 0.408 205 E N 0.430 120.470 120.200 -0.267 0.000 2.077 205 E HA -0.269 4.093 4.350 0.019 0.000 0.193 205 E C 2.283 178.826 176.600 -0.095 0.000 0.989 205 E CA 1.031 57.334 56.400 -0.160 0.000 0.800 205 E CB -0.184 29.421 29.700 -0.159 0.000 0.746 205 E HN 0.368 nan 8.360 nan 0.000 0.452 206 R N 0.943 121.371 120.500 -0.120 0.000 2.083 206 R HA -0.170 4.182 4.340 0.019 0.000 0.237 206 R C 2.260 178.469 176.300 -0.152 0.000 1.137 206 R CA 1.349 57.380 56.100 -0.115 0.000 0.951 206 R CB -0.180 30.049 30.300 -0.118 0.000 0.851 206 R HN 0.151 nan 8.270 nan 0.000 0.434 207 L N -1.040 120.027 121.223 -0.260 0.000 2.131 207 L HA -0.004 4.348 4.340 0.019 0.000 0.206 207 L C 1.421 177.977 176.870 -0.522 0.000 1.087 207 L CA 0.881 55.418 54.840 -0.505 0.000 0.767 207 L CB -0.029 41.498 42.059 -0.887 0.000 0.917 207 L HN 0.178 nan 8.230 nan 0.000 0.441 208 F N -1.577 118.403 119.950 0.049 0.000 2.789 208 F HA 0.292 4.830 4.527 0.018 0.000 0.320 208 F C 2.204 178.082 175.800 0.130 0.000 1.079 208 F CA 0.151 58.259 58.000 0.179 0.000 1.205 208 F CB -0.626 38.355 39.000 -0.030 0.000 1.046 208 F HN -0.140 nan 8.300 nan 0.000 0.586 209 G N 0.736 109.632 108.800 0.160 0.000 2.432 209 G HA2 -0.205 3.766 3.960 0.019 0.000 0.219 209 G HA3 -0.205 3.766 3.960 0.019 0.000 0.219 209 G C 1.692 176.633 174.900 0.069 0.000 1.135 209 G CA 0.686 45.841 45.100 0.091 0.000 0.767 209 G HN 0.244 nan 8.290 nan 0.000 0.550 210 K N -0.355 120.066 120.400 0.036 0.000 2.148 210 K HA 0.135 4.466 4.320 0.019 0.000 0.204 210 K C 2.133 178.723 176.600 -0.017 0.000 1.050 210 K CA 0.745 57.026 56.287 -0.011 0.000 0.942 210 K CB -0.040 32.426 32.500 -0.056 0.000 0.724 210 K HN 0.360 nan 8.250 nan 0.000 0.446 211 I N -0.290 120.278 120.570 -0.003 0.000 3.526 211 I HA -0.023 4.158 4.170 0.019 0.000 0.294 211 I C 0.444 176.673 176.117 0.187 0.000 1.229 211 I CA -0.074 61.223 61.300 -0.005 0.000 1.408 211 I CB 0.675 38.473 38.000 -0.336 0.000 1.127 211 I HN 0.027 nan 8.210 nan 0.000 0.439 212 C N 1.332 120.785 119.300 0.254 0.000 2.456 212 C HA 0.289 4.760 4.460 0.019 0.000 0.325 212 C C 0.460 175.532 174.990 0.137 0.000 1.217 212 C CA -1.040 58.138 59.018 0.267 0.000 1.687 212 C CB 1.066 29.016 27.740 0.350 0.000 2.270 212 C HN 0.350 nan 8.230 nan 0.000 0.499 213 N N 2.095 120.843 118.700 0.081 0.000 2.497 213 N HA 0.291 5.043 4.740 0.019 0.000 0.268 213 N C -1.189 174.364 175.510 0.073 0.000 1.171 213 N CA 0.232 53.317 53.050 0.058 0.000 0.948 213 N CB 0.456 38.956 38.487 0.022 0.000 1.069 213 N HN 0.624 nan 8.380 nan 0.000 0.460 214 I N 3.722 124.348 120.570 0.094 0.000 2.355 214 I HA 0.327 4.509 4.170 0.019 0.000 0.288 214 I C 0.075 176.296 176.117 0.173 0.000 0.999 214 I CA -0.611 60.768 61.300 0.133 0.000 1.163 214 I CB 1.321 39.403 38.000 0.136 0.000 1.316 214 I HN 0.336 nan 8.210 nan 0.000 0.454 215 R N 4.600 125.204 120.500 0.173 0.000 2.480 215 R HA 0.459 4.810 4.340 0.019 0.000 0.306 215 R C -1.245 175.092 176.300 0.062 0.000 0.958 215 R CA -0.575 55.594 56.100 0.115 0.000 0.861 215 R CB 2.190 32.534 30.300 0.074 0.000 1.171 215 R HN 0.593 nan 8.270 nan 0.000 0.445 216 C N 6.059 125.305 119.300 -0.091 0.000 2.223 216 C HA 0.329 4.800 4.460 0.019 0.000 0.324 216 C C 1.469 176.325 174.990 -0.223 0.000 1.196 216 C CA -0.517 58.228 59.018 -0.456 0.000 1.628 216 C CB -1.046 26.352 27.740 -0.570 0.000 2.229 216 C HN 0.947 nan 8.230 nan 0.000 0.486 217 L N 3.331 124.447 121.223 -0.177 0.000 2.270 217 L HA 0.258 4.610 4.340 0.019 0.000 0.210 217 L C 0.997 177.855 176.870 -0.021 0.000 1.104 217 L CA 1.037 55.834 54.840 -0.071 0.000 0.804 217 L CB -0.196 41.793 42.059 -0.116 0.000 0.937 217 L HN 0.631 nan 8.230 nan 0.000 0.450 218 E N 0.149 120.325 120.200 -0.041 0.000 2.366 218 E HA 0.361 4.722 4.350 0.019 0.000 0.278 218 E C -1.264 175.358 176.600 0.038 0.000 0.923 218 E CA -0.501 55.931 56.400 0.052 0.000 0.761 218 E CB 3.106 32.891 29.700 0.143 0.000 1.231 218 E HN -0.116 nan 8.360 nan 0.000 0.443 219 K N 1.601 122.057 120.400 0.094 0.000 2.601 219 K HA 0.437 4.768 4.320 0.019 0.000 0.249 219 K C -1.203 175.546 176.600 0.249 0.000 0.966 219 K CA -0.569 55.813 56.287 0.158 0.000 0.827 219 K CB 1.308 33.869 32.500 0.101 0.000 1.178 219 K HN 0.372 nan 8.250 nan 0.000 0.437 220 V N -0.168 119.919 119.914 0.288 0.000 2.962 220 V HA 0.475 4.607 4.120 0.019 0.000 0.313 220 V C -0.700 175.417 176.094 0.039 0.000 1.099 220 V CA -1.019 61.403 62.300 0.202 0.000 0.971 220 V CB 1.731 33.628 31.823 0.123 0.000 1.028 220 V HN 0.808 nan 8.190 nan 0.000 0.430 221 D N 2.695 122.964 120.400 -0.219 0.000 2.434 221 D HA 0.497 5.148 4.640 0.019 0.000 0.252 221 D C 0.670 176.809 176.300 -0.268 0.000 1.185 221 D CA 0.795 54.423 54.000 -0.620 0.000 0.886 221 D CB 1.658 42.186 40.800 -0.455 0.000 1.148 221 D HN 1.021 nan 8.370 nan 0.000 0.483 222 A N 4.470 127.140 122.820 -0.249 0.000 2.469 222 A HA 0.142 4.474 4.320 0.019 0.000 0.245 222 A C 0.436 177.958 177.584 -0.103 0.000 1.221 222 A CA -0.574 51.401 52.037 -0.103 0.000 0.946 222 A CB -0.303 18.675 19.000 -0.037 0.000 1.049 222 A HN 0.538 nan 8.150 nan 0.000 0.529 223 F N 2.153 121.951 119.950 -0.254 0.000 2.506 223 F HA 0.336 4.875 4.527 0.019 0.000 0.371 223 F C 0.414 176.206 175.800 -0.014 0.000 1.078 223 F CA 0.402 58.292 58.000 -0.184 0.000 1.195 223 F CB 0.434 39.316 39.000 -0.197 0.000 1.099 223 F HN 0.292 nan 8.300 nan 0.000 0.548 224 E N 3.268 123.331 120.200 -0.229 0.000 2.339 224 E HA 0.123 4.484 4.350 0.019 0.000 0.262 224 E C 0.385 176.648 176.600 -0.563 0.000 0.934 224 E CA -0.746 55.479 56.400 -0.290 0.000 0.802 224 E CB 1.550 31.082 29.700 -0.279 0.000 1.275 224 E HN 0.597 nan 8.360 nan 0.000 0.427 225 E N 1.433 121.430 120.200 -0.337 0.000 2.097 225 E HA -0.253 4.108 4.350 0.019 0.000 0.196 225 E C 1.902 178.244 176.600 -0.429 0.000 1.000 225 E CA 2.088 58.317 56.400 -0.285 0.000 0.804 225 E CB -0.028 29.572 29.700 -0.167 0.000 0.740 225 E HN 0.526 nan 8.360 nan 0.000 0.454 226 R N -1.073 119.100 120.500 -0.544 0.000 2.200 226 R HA -0.177 4.174 4.340 0.019 0.000 0.234 226 R C 1.618 177.394 176.300 -0.873 0.000 1.127 226 R CA 1.980 57.708 56.100 -0.620 0.000 0.989 226 R CB -0.840 29.093 30.300 -0.611 0.000 0.869 226 R HN 0.393 nan 8.270 nan 0.000 0.459 227 H N 0.504 118.984 119.070 -0.982 0.000 2.529 227 H HA 0.111 4.678 4.556 0.019 0.000 0.277 227 H C 1.424 176.281 175.328 -0.786 0.000 0.999 227 H CA 0.961 56.203 56.048 -1.344 0.000 1.256 227 H CB 0.232 29.024 29.762 -1.617 0.000 1.402 227 H HN 0.275 nan 8.280 nan 0.000 0.566 228 K N 0.459 120.627 120.400 -0.387 0.000 2.160 228 K HA -0.155 4.176 4.320 0.019 0.000 0.206 228 K C 2.229 178.791 176.600 -0.065 0.000 1.047 228 K CA 1.508 57.757 56.287 -0.064 0.000 0.930 228 K CB -0.024 32.467 32.500 -0.014 0.000 0.720 228 K HN 0.319 nan 8.250 nan 0.000 0.450 229 S N -0.258 115.351 115.700 -0.152 0.000 2.507 229 S HA -0.111 4.370 4.470 0.019 0.000 0.235 229 S C 1.116 175.803 174.600 0.145 0.000 0.988 229 S CA 0.298 58.485 58.200 -0.021 0.000 0.944 229 S CB -0.252 62.925 63.200 -0.038 0.000 0.762 229 S HN 0.346 nan 8.310 nan 0.000 0.526 230 W N 1.488 122.674 121.300 -0.190 0.000 3.197 230 W HA 0.502 5.173 4.660 0.020 0.000 0.274 230 W C 1.774 178.242 176.519 -0.085 0.000 1.297 230 W CA -0.593 56.563 57.345 -0.315 0.000 1.662 230 W CB -1.289 27.680 29.460 -0.819 0.000 1.106 230 W HN 0.496 nan 8.180 nan 0.000 0.663 231 G N 1.322 110.228 108.800 0.177 0.000 2.143 231 G HA2 -0.303 3.668 3.960 0.019 0.000 0.248 231 G HA3 -0.303 3.668 3.960 0.019 0.000 0.248 231 G C 0.175 175.178 174.900 0.172 0.000 0.991 231 G CA 0.339 45.533 45.100 0.156 0.000 0.689 231 G HN 0.353 nan 8.290 nan 0.000 0.522 232 I N -2.886 117.807 120.570 0.205 0.000 2.822 232 I HA 0.867 5.048 4.170 0.019 0.000 0.312 232 I C 0.597 176.870 176.117 0.259 0.000 1.011 232 I CA -0.618 60.818 61.300 0.227 0.000 1.105 232 I CB 1.803 39.959 38.000 0.260 0.000 1.291 232 I HN -0.021 nan 8.210 nan 0.000 0.474 233 D N 0.673 121.129 120.400 0.093 0.000 2.520 233 D HA 0.250 4.901 4.640 0.019 0.000 0.223 233 D C -0.306 175.636 176.300 -0.595 0.000 1.186 233 D CA 0.042 53.892 54.000 -0.250 0.000 0.821 233 D CB 0.176 40.878 40.800 -0.163 0.000 1.072 233 D HN 0.511 nan 8.370 nan 0.000 0.518 234 C N 0.559 119.749 119.300 -0.183 0.000 2.698 234 C HA 0.804 5.275 4.460 0.019 0.000 0.309 234 C C -1.571 173.556 174.990 0.228 0.000 1.186 234 C CA -0.845 58.128 59.018 -0.074 0.000 1.474 234 C CB 1.220 29.023 27.740 0.106 0.000 2.020 234 C HN 0.409 nan 8.230 nan 0.000 0.474 235 L N 3.140 124.490 121.223 0.212 0.000 2.543 235 L HA 0.756 5.107 4.340 0.019 0.000 0.265 235 L C -1.650 175.231 176.870 0.018 0.000 0.945 235 L CA 0.039 55.008 54.840 0.214 0.000 0.869 235 L CB 1.025 43.080 42.059 -0.007 0.000 1.294 235 L HN 0.633 nan 8.230 nan 0.000 0.405 236 F N 2.333 122.379 119.950 0.160 0.000 2.546 236 F HA 0.605 5.143 4.527 0.019 0.000 0.320 236 F C 0.035 175.938 175.800 0.172 0.000 1.076 236 F CA -0.482 57.604 58.000 0.143 0.000 0.928 236 F CB 2.156 41.233 39.000 0.128 0.000 1.189 236 F HN 0.460 nan 8.300 nan 0.000 0.465 237 E N 2.381 122.762 120.200 0.301 0.000 2.199 237 E HA 0.442 4.803 4.350 0.019 0.000 0.269 237 E C -1.476 175.284 176.600 0.266 0.000 0.899 237 E CA -0.822 55.744 56.400 0.276 0.000 0.772 237 E CB 1.384 31.230 29.700 0.243 0.000 1.155 237 E HN 0.528 nan 8.360 nan 0.000 0.408 238 K N 3.008 123.555 120.400 0.245 0.000 2.270 238 K HA 0.403 4.735 4.320 0.019 0.000 0.255 238 K C -1.273 175.412 176.600 0.142 0.000 0.936 238 K CA -0.973 55.407 56.287 0.155 0.000 0.809 238 K CB 1.730 34.316 32.500 0.145 0.000 1.131 238 K HN 0.265 nan 8.250 nan 0.000 0.427 239 L N 3.543 124.791 121.223 0.041 0.000 2.305 239 L HA 0.426 4.778 4.340 0.019 0.000 0.284 239 L C -1.675 175.145 176.870 -0.083 0.000 1.013 239 L CA -0.245 54.631 54.840 0.060 0.000 0.819 239 L CB 0.410 42.551 42.059 0.137 0.000 1.227 239 L HN 0.489 nan 8.230 nan 0.000 0.417 240 Y N 4.649 124.922 120.300 -0.046 0.000 2.420 240 Y HA 0.630 5.191 4.550 0.019 0.000 0.334 240 Y C -0.551 175.280 175.900 -0.114 0.000 1.094 240 Y CA -0.644 57.411 58.100 -0.075 0.000 1.126 240 Y CB 2.036 40.411 38.460 -0.142 0.000 1.217 240 Y HN 0.542 nan 8.280 nan 0.000 0.462 241 L N 4.629 125.897 121.223 0.075 0.000 2.319 241 L HA 0.563 4.914 4.340 0.019 0.000 0.281 241 L C -1.743 175.135 176.870 0.013 0.000 1.005 241 L CA -0.561 54.275 54.840 -0.006 0.000 0.828 241 L CB 0.662 42.731 42.059 0.016 0.000 1.227 241 L HN 0.494 nan 8.230 nan 0.000 0.415 242 L N 5.150 126.357 121.223 -0.027 0.000 2.296 242 L HA 0.753 5.104 4.340 0.019 0.000 0.286 242 L C 0.048 176.990 176.870 0.121 0.000 1.023 242 L CA -0.472 54.374 54.840 0.011 0.000 0.812 242 L CB 1.757 43.703 42.059 -0.189 0.000 1.223 242 L HN 0.748 nan 8.230 nan 0.000 0.421 243 T N -2.037 112.513 114.554 -0.007 0.000 2.865 243 T HA 0.372 4.733 4.350 0.019 0.000 0.294 243 T C -0.505 173.901 174.700 -0.490 0.000 1.119 243 T CA -1.015 60.859 62.100 -0.377 0.000 1.007 243 T CB 1.987 70.706 68.868 -0.248 0.000 1.225 243 T HN 0.554 nan 8.240 nan 0.000 0.515 244 E N 1.586 121.232 120.200 -0.924 0.000 2.413 244 E HA 0.088 4.449 4.350 0.019 0.000 0.263 244 E C -0.210 176.307 176.600 -0.138 0.000 1.015 244 E CA -0.354 55.797 56.400 -0.414 0.000 0.916 244 E CB 0.479 29.968 29.700 -0.352 0.000 0.947 244 E HN 0.479 nan 8.360 nan 0.000 0.440 245 K N 0.000 120.389 120.400 -0.018 0.000 2.780 245 K HA 0.000 4.331 4.320 0.019 0.000 0.191 245 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 245 K CB 0.000 32.511 32.500 0.018 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543