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 1q9c_1_A DATA FIRST_RESID 6 DATA SEQUENCE LPYEFFSEEN APKWRGLLVP ALKKVQGQVH PTLESNDDAL QYVEELILQL DATA SEQUENCE LNXLCQAQPR SASDVEERVQ KSFPHPIDKW AIADAQSAIE XXXXXXXXSL DATA SEQUENCE PVEKIHPLLK EVLGYKIDHQ VSVYIVAVLE YISADILKLA GNYVRNIRHY DATA SEQUENCE EITKQDIKVA XCADKVLXDX FH 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.921 176.870 0.084 0.000 1.165 6 L CA 0.000 54.879 54.840 0.065 0.000 0.813 6 L CB 0.000 42.086 42.059 0.045 0.000 0.961 7 P HA -0.042 nan 4.420 nan 0.000 0.218 7 P C -0.804 176.646 177.300 0.249 0.000 1.146 7 P CA 1.454 64.643 63.100 0.147 0.000 0.813 7 P CB 0.045 31.828 31.700 0.140 0.000 0.778 8 Y N -1.813 118.507 120.300 0.034 0.000 2.565 8 Y HA 0.349 4.899 4.550 0.001 0.000 0.330 8 Y C -1.419 174.509 175.900 0.047 0.000 1.150 8 Y CA -1.435 56.666 58.100 0.002 0.000 1.055 8 Y CB 1.693 40.119 38.460 -0.057 0.000 1.337 8 Y HN -0.269 nan 8.280 nan 0.000 0.457 9 E N 4.918 124.839 120.200 -0.465 0.000 2.432 9 E HA 0.249 4.600 4.350 0.001 0.000 0.272 9 E C -0.588 175.819 176.600 -0.321 0.000 0.937 9 E CA -0.355 55.948 56.400 -0.161 0.000 0.812 9 E CB 0.537 30.203 29.700 -0.056 0.000 1.377 9 E HN 0.607 nan 8.360 nan 0.000 0.399 10 F N 2.395 122.220 119.950 -0.207 0.000 2.154 10 F HA -0.103 4.424 4.527 0.001 0.000 0.301 10 F C 0.892 176.551 175.800 -0.235 0.000 1.087 10 F CA 1.252 59.081 58.000 -0.284 0.000 1.274 10 F CB 0.026 38.839 39.000 -0.312 0.000 1.009 10 F HN 0.457 nan 8.300 nan 0.000 0.485 11 F N 0.347 120.383 119.950 0.143 0.000 2.434 11 F HA 0.290 4.817 4.527 0.001 0.000 0.316 11 F C 0.606 176.441 175.800 0.060 0.000 1.222 11 F CA -1.095 56.980 58.000 0.126 0.000 1.207 11 F CB -0.515 38.555 39.000 0.115 0.000 1.466 11 F HN -0.257 nan 8.300 nan 0.000 0.545 12 S N -1.476 114.292 115.700 0.114 0.000 2.745 12 S HA 0.377 4.847 4.470 0.001 0.000 0.292 12 S C 0.779 175.414 174.600 0.058 0.000 1.127 12 S CA -0.830 57.406 58.200 0.061 0.000 1.007 12 S CB 1.136 64.327 63.200 -0.016 0.000 1.165 12 S HN 0.449 nan 8.310 nan 0.000 0.544 13 E N -0.079 120.144 120.200 0.038 0.000 2.485 13 E HA 0.046 4.397 4.350 0.001 0.000 0.194 13 E C 0.914 177.524 176.600 0.017 0.000 1.098 13 E CA 0.202 56.622 56.400 0.034 0.000 0.878 13 E CB 0.066 29.783 29.700 0.028 0.000 0.939 13 E HN 0.749 nan 8.360 nan 0.000 0.503 14 E N -0.057 120.146 120.200 0.006 0.000 2.564 14 E HA 0.026 4.376 4.350 0.001 0.000 0.203 14 E C 1.436 178.027 176.600 -0.015 0.000 0.867 14 E CA -0.048 56.347 56.400 -0.007 0.000 1.250 14 E CB 0.377 30.069 29.700 -0.013 0.000 1.215 14 E HN 0.066 nan 8.360 nan 0.000 0.566 15 N N 1.240 119.932 118.700 -0.014 0.000 2.333 15 N HA -0.004 4.737 4.740 0.001 0.000 0.178 15 N C 1.775 177.311 175.510 0.044 0.000 1.018 15 N CA 0.935 53.993 53.050 0.013 0.000 0.882 15 N CB 0.016 38.516 38.487 0.021 0.000 0.984 15 N HN 0.161 nan 8.380 nan 0.000 0.434 16 A N 2.578 125.421 122.820 0.037 0.000 1.894 16 A HA -0.181 4.140 4.320 0.001 0.000 0.220 16 A C -0.276 177.308 177.584 -0.000 0.000 1.237 16 A CA 1.933 53.980 52.037 0.016 0.000 0.660 16 A CB -1.796 17.252 19.000 0.081 0.000 0.835 16 A HN 0.213 nan 8.150 nan 0.000 0.461 17 P HA -0.138 nan 4.420 nan 0.000 0.221 17 P C 0.977 178.218 177.300 -0.098 0.000 1.145 17 P CA 1.540 64.621 63.100 -0.031 0.000 0.795 17 P CB -0.055 31.627 31.700 -0.030 0.000 0.775 18 K N -2.952 117.329 120.400 -0.198 0.000 2.365 18 K HA -0.034 4.287 4.320 0.001 0.000 0.197 18 K C 1.366 177.610 176.600 -0.592 0.000 1.042 18 K CA 0.952 56.978 56.287 -0.435 0.000 0.987 18 K CB -0.132 32.004 32.500 -0.607 0.000 0.779 18 K HN 0.298 nan 8.250 nan 0.000 0.484 19 W N 0.459 121.720 121.300 -0.065 0.000 3.412 19 W HA 0.187 4.848 4.660 0.001 0.000 0.236 19 W C 0.274 176.759 176.519 -0.057 0.000 1.030 19 W CA -0.887 56.424 57.345 -0.056 0.000 1.850 19 W CB 0.240 29.629 29.460 -0.117 0.000 0.979 19 W HN -0.334 nan 8.180 nan 0.000 0.716 20 R N 1.929 122.498 120.500 0.116 0.000 2.730 20 R HA 0.002 4.342 4.340 0.001 0.000 0.327 20 R C 0.954 177.342 176.300 0.147 0.000 0.825 20 R CA 1.300 57.494 56.100 0.157 0.000 1.130 20 R CB -1.089 29.300 30.300 0.149 0.000 0.883 20 R HN 0.553 nan 8.270 nan 0.000 0.407 21 G N 2.377 111.281 108.800 0.173 0.000 2.155 21 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 21 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 21 G C 0.667 175.635 174.900 0.115 0.000 0.983 21 G CA 0.365 45.544 45.100 0.132 0.000 0.676 21 G HN 0.552 nan 8.290 nan 0.000 0.528 22 L N -0.458 120.849 121.223 0.141 0.000 2.240 22 L HA 0.414 4.755 4.340 0.001 0.000 0.211 22 L C 2.304 179.255 176.870 0.135 0.000 1.106 22 L CA 1.951 56.864 54.840 0.122 0.000 0.793 22 L CB -0.142 42.001 42.059 0.139 0.000 0.927 22 L HN 0.367 nan 8.230 nan 0.000 0.446 23 L N -2.551 118.767 121.223 0.158 0.000 2.515 23 L HA 0.075 4.416 4.340 0.001 0.000 0.223 23 L C 2.178 179.109 176.870 0.102 0.000 1.079 23 L CA -0.080 54.841 54.840 0.135 0.000 0.857 23 L CB -0.131 42.016 42.059 0.147 0.000 1.050 23 L HN -0.039 nan 8.230 nan 0.000 0.476 24 V N 1.016 120.992 119.914 0.103 0.000 2.282 24 V HA -0.202 3.919 4.120 0.001 0.000 0.249 24 V C -0.138 175.998 176.094 0.070 0.000 1.057 24 V CA 2.191 64.542 62.300 0.085 0.000 1.032 24 V CB -1.603 30.273 31.823 0.089 0.000 0.645 24 V HN 0.325 nan 8.190 nan 0.000 0.447 25 P HA -0.174 nan 4.420 nan 0.000 0.216 25 P C 1.671 179.004 177.300 0.054 0.000 1.153 25 P CA 2.150 65.284 63.100 0.056 0.000 0.858 25 P CB -0.135 31.597 31.700 0.053 0.000 0.789 26 A N -0.853 122.003 122.820 0.060 0.000 1.897 26 A HA -0.105 4.216 4.320 0.001 0.000 0.215 26 A C 2.190 179.805 177.584 0.051 0.000 1.181 26 A CA 1.107 53.177 52.037 0.056 0.000 0.620 26 A CB -1.559 17.479 19.000 0.064 0.000 0.821 26 A HN 0.074 nan 8.150 nan 0.000 0.443 27 L N -0.328 120.928 121.223 0.054 0.000 2.043 27 L HA -0.270 4.071 4.340 0.001 0.000 0.212 27 L C 2.534 179.430 176.870 0.044 0.000 1.075 27 L CA 1.873 56.741 54.840 0.046 0.000 0.752 27 L CB -0.570 41.517 42.059 0.047 0.000 0.891 27 L HN 0.394 nan 8.230 nan 0.000 0.432 28 K N -0.191 120.237 120.400 0.048 0.000 2.074 28 K HA -0.193 4.127 4.320 0.001 0.000 0.209 28 K C 2.194 178.820 176.600 0.042 0.000 1.048 28 K CA 1.162 57.477 56.287 0.047 0.000 0.926 28 K CB -0.103 32.425 32.500 0.046 0.000 0.713 28 K HN 0.202 nan 8.250 nan 0.000 0.444 29 K N 0.728 121.152 120.400 0.039 0.000 2.026 29 K HA -0.098 4.223 4.320 0.001 0.000 0.208 29 K C 2.251 178.868 176.600 0.028 0.000 1.048 29 K CA 1.041 57.348 56.287 0.033 0.000 0.929 29 K CB -0.558 31.962 32.500 0.033 0.000 0.713 29 K HN -0.005 nan 8.250 nan 0.000 0.439 30 V N 1.658 121.589 119.914 0.028 0.000 2.255 30 V HA -0.261 3.859 4.120 0.001 0.000 0.247 30 V C 2.589 178.692 176.094 0.015 0.000 1.051 30 V CA 1.951 64.262 62.300 0.018 0.000 1.018 30 V CB -0.577 31.258 31.823 0.019 0.000 0.641 30 V HN 0.446 nan 8.190 nan 0.000 0.445 31 Q N -0.037 119.784 119.800 0.035 0.000 2.439 31 Q HA -0.127 4.214 4.340 0.001 0.000 0.211 31 Q C 2.015 178.053 176.000 0.062 0.000 0.978 31 Q CA 1.322 57.162 55.803 0.061 0.000 0.897 31 Q CB -0.200 28.582 28.738 0.072 0.000 0.956 31 Q HN 0.717 nan 8.270 nan 0.000 0.483 32 G N -0.303 108.521 108.800 0.040 0.000 2.539 32 G HA2 -0.140 3.821 3.960 0.001 0.000 0.215 32 G HA3 -0.140 3.821 3.960 0.001 0.000 0.215 32 G C 1.091 176.000 174.900 0.014 0.000 1.141 32 G CA 0.036 45.158 45.100 0.037 0.000 0.806 32 G HN 0.346 nan 8.290 nan 0.000 0.533 33 Q N -0.022 119.774 119.800 -0.006 0.000 2.250 33 Q HA 0.086 4.426 4.340 0.001 0.000 0.200 33 Q C 2.591 178.544 176.000 -0.080 0.000 0.941 33 Q CA 0.682 56.468 55.803 -0.029 0.000 0.872 33 Q CB 0.163 28.887 28.738 -0.022 0.000 0.965 33 Q HN 0.369 nan 8.270 nan 0.000 0.480 34 V N 0.068 119.910 119.914 -0.120 0.000 2.446 34 V HA -0.087 4.033 4.120 0.001 0.000 0.244 34 V C 0.582 176.359 176.094 -0.529 0.000 1.039 34 V CA 1.120 63.236 62.300 -0.307 0.000 1.045 34 V CB -0.108 31.537 31.823 -0.297 0.000 0.681 34 V HN 0.348 nan 8.190 nan 0.000 0.459 35 H N -1.070 117.997 119.070 -0.006 0.000 2.808 35 H HA 0.272 4.829 4.556 0.002 0.000 0.268 35 H C -2.097 173.234 175.328 0.006 0.000 1.306 35 H CA -1.596 54.449 56.048 -0.006 0.000 1.565 35 H CB 1.550 31.306 29.762 -0.010 0.000 1.632 35 H HN 0.168 nan 8.280 nan 0.000 0.525 36 P HA -0.131 nan 4.420 nan 0.000 0.215 36 P C 1.567 178.916 177.300 0.081 0.000 1.157 36 P CA 1.477 64.618 63.100 0.067 0.000 0.868 36 P CB 0.410 32.136 31.700 0.043 0.000 0.788 37 T N 0.113 114.721 114.554 0.091 0.000 2.746 37 T HA -0.074 4.277 4.350 0.001 0.000 0.267 37 T C 0.897 175.663 174.700 0.109 0.000 1.039 37 T CA 0.657 62.817 62.100 0.101 0.000 1.142 37 T CB -0.905 68.024 68.868 0.102 0.000 0.866 37 T HN -0.002 nan 8.240 nan 0.000 0.444 38 L N 2.050 123.326 121.223 0.088 0.000 2.490 38 L HA 0.153 4.494 4.340 0.001 0.000 0.274 38 L C 0.671 177.590 176.870 0.081 0.000 1.201 38 L CA -0.116 54.765 54.840 0.069 0.000 0.869 38 L CB 0.193 42.260 42.059 0.013 0.000 1.123 38 L HN 0.302 nan 8.230 nan 0.000 0.484 39 E N 1.639 121.888 120.200 0.081 0.000 2.283 39 E HA 0.244 4.595 4.350 0.001 0.000 0.271 39 E C -0.570 176.066 176.600 0.061 0.000 1.031 39 E CA -0.626 55.815 56.400 0.068 0.000 0.868 39 E CB 1.273 31.012 29.700 0.065 0.000 1.094 39 E HN 0.603 nan 8.360 nan 0.000 0.401 40 S N 2.348 118.082 115.700 0.055 0.000 2.608 40 S HA 0.205 4.675 4.470 0.001 0.000 0.261 40 S C -0.038 174.593 174.600 0.051 0.000 1.314 40 S CA -0.564 57.668 58.200 0.054 0.000 0.992 40 S CB 0.440 63.670 63.200 0.050 0.000 0.935 40 S HN 0.550 nan 8.310 nan 0.000 0.564 41 N N 0.378 119.109 118.700 0.053 0.000 2.875 41 N HA 0.070 4.811 4.740 0.001 0.000 0.253 41 N C -0.330 175.212 175.510 0.054 0.000 1.296 41 N CA -0.198 52.882 53.050 0.051 0.000 0.816 41 N CB 0.808 39.326 38.487 0.052 0.000 1.504 41 N HN 0.450 nan 8.380 nan 0.000 0.582 42 D N 1.243 121.674 120.400 0.052 0.000 2.191 42 D HA -0.260 4.381 4.640 0.001 0.000 0.190 42 D C 0.954 177.293 176.300 0.065 0.000 1.007 42 D CA 1.785 55.820 54.000 0.059 0.000 0.865 42 D CB 0.266 41.098 40.800 0.054 0.000 0.929 42 D HN 0.672 nan 8.370 nan 0.000 0.447 43 D N 0.063 120.496 120.400 0.054 0.000 2.133 43 D HA -0.178 4.463 4.640 0.001 0.000 0.192 43 D C 1.921 178.264 176.300 0.071 0.000 1.001 43 D CA 2.144 56.174 54.000 0.050 0.000 0.844 43 D CB -0.076 40.742 40.800 0.029 0.000 0.944 43 D HN 0.198 nan 8.370 nan 0.000 0.447 44 A N -0.065 122.801 122.820 0.077 0.000 1.840 44 A HA -0.024 4.296 4.320 0.001 0.000 0.214 44 A C 2.435 180.099 177.584 0.135 0.000 1.198 44 A CA 1.084 53.191 52.037 0.117 0.000 0.608 44 A CB -0.978 18.078 19.000 0.093 0.000 0.839 44 A HN 0.338 nan 8.150 nan 0.000 0.443 45 L N -0.520 120.757 121.223 0.091 0.000 2.189 45 L HA -0.290 4.050 4.340 0.001 0.000 0.214 45 L C 2.819 179.739 176.870 0.084 0.000 1.097 45 L CA 1.849 56.732 54.840 0.072 0.000 0.764 45 L CB -0.503 41.595 42.059 0.066 0.000 0.900 45 L HN 0.606 nan 8.230 nan 0.000 0.436 46 Q N -0.942 118.924 119.800 0.110 0.000 2.230 46 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 46 Q C 2.157 178.244 176.000 0.144 0.000 0.963 46 Q CA 1.267 57.148 55.803 0.131 0.000 0.866 46 Q CB -0.039 28.777 28.738 0.129 0.000 0.931 46 Q HN 0.531 nan 8.270 nan 0.000 0.452 47 Y N -0.260 120.038 120.300 -0.003 0.000 2.286 47 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 47 Y C 1.759 177.623 175.900 -0.060 0.000 1.124 47 Y CA 0.990 59.061 58.100 -0.048 0.000 1.178 47 Y CB -0.260 38.160 38.460 -0.066 0.000 1.010 47 Y HN -0.080 nan 8.280 nan 0.000 0.536 48 V N 1.022 120.824 119.914 -0.186 0.000 2.490 48 V HA -0.281 3.840 4.120 0.001 0.000 0.250 48 V C 2.389 178.378 176.094 -0.175 0.000 1.061 48 V CA 2.213 64.347 62.300 -0.276 0.000 1.064 48 V CB -0.706 31.052 31.823 -0.109 0.000 0.670 48 V HN 0.485 nan 8.190 nan 0.000 0.461 49 E N 0.422 120.594 120.200 -0.047 0.000 2.051 49 E HA -0.255 4.095 4.350 0.001 0.000 0.192 49 E C 2.194 178.804 176.600 0.016 0.000 0.991 49 E CA 1.570 57.990 56.400 0.034 0.000 0.799 49 E CB -0.093 29.686 29.700 0.132 0.000 0.748 49 E HN 0.719 nan 8.360 nan 0.000 0.449 50 E N 0.428 120.628 120.200 0.000 0.000 2.118 50 E HA -0.211 4.139 4.350 0.001 0.000 0.195 50 E C 2.301 178.816 176.600 -0.142 0.000 0.992 50 E CA 1.180 57.553 56.400 -0.046 0.000 0.804 50 E CB -0.082 29.549 29.700 -0.116 0.000 0.741 50 E HN 0.355 nan 8.360 nan 0.000 0.458 51 L N 0.604 121.674 121.223 -0.256 0.000 2.005 51 L HA -0.167 4.174 4.340 0.001 0.000 0.207 51 L C 2.441 179.305 176.870 -0.009 0.000 1.072 51 L CA 0.547 55.257 54.840 -0.217 0.000 0.744 51 L CB -0.375 41.340 42.059 -0.573 0.000 0.895 51 L HN 0.175 nan 8.230 nan 0.000 0.433 52 I N 0.170 120.706 120.570 -0.056 0.000 2.264 52 I HA -0.286 3.884 4.170 0.001 0.000 0.248 52 I C 2.487 178.554 176.117 -0.083 0.000 1.111 52 I CA 1.699 62.995 61.300 -0.007 0.000 1.382 52 I CB -0.906 37.095 38.000 0.002 0.000 1.060 52 I HN 0.293 nan 8.210 nan 0.000 0.418 53 L N -0.243 120.868 121.223 -0.187 0.000 2.156 53 L HA -0.173 4.168 4.340 0.001 0.000 0.208 53 L C 2.512 178.993 176.870 -0.649 0.000 1.095 53 L CA 0.888 55.419 54.840 -0.514 0.000 0.770 53 L CB -0.467 41.227 42.059 -0.609 0.000 0.914 53 L HN 0.314 nan 8.230 nan 0.000 0.439 54 Q N 0.081 119.685 119.800 -0.327 0.000 2.369 54 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 54 Q C 2.091 178.007 176.000 -0.140 0.000 0.963 54 Q CA 0.826 56.506 55.803 -0.205 0.000 0.894 54 Q CB 0.203 28.916 28.738 -0.041 0.000 0.965 54 Q HN 0.395 nan 8.270 nan 0.000 0.475 55 L N 0.000 121.152 121.223 -0.119 0.000 2.102 55 L HA -0.054 4.287 4.340 0.001 0.000 0.202 55 L C 1.973 178.814 176.870 -0.048 0.000 1.076 55 L CA 1.195 55.967 54.840 -0.114 0.000 0.761 55 L CB -0.686 41.334 42.059 -0.067 0.000 0.921 55 L HN 0.326 nan 8.230 nan 0.000 0.444 56 L N 0.469 121.659 121.223 -0.055 0.000 2.042 56 L HA -0.156 4.185 4.340 0.001 0.000 0.210 56 L C 1.388 178.301 176.870 0.071 0.000 1.076 56 L CA 1.341 56.194 54.840 0.023 0.000 0.749 56 L CB -0.964 41.111 42.059 0.027 0.000 0.893 56 L HN 0.564 nan 8.230 nan 0.000 0.432 60 C N -0.107 119.230 119.300 0.063 0.000 2.611 60 C HA 0.013 4.474 4.460 0.001 0.000 0.282 60 C C 2.424 177.439 174.990 0.042 0.000 1.321 60 C CA 0.542 59.589 59.018 0.049 0.000 1.747 60 C CB 0.317 28.091 27.740 0.056 0.000 2.124 60 C HN 0.520 nan 8.230 nan 0.000 0.531 61 Q N 1.547 121.378 119.800 0.052 0.000 2.234 61 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 61 Q C 1.868 177.884 176.000 0.025 0.000 0.980 61 Q CA 1.759 57.590 55.803 0.047 0.000 0.869 61 Q CB -0.098 28.669 28.738 0.048 0.000 0.912 61 Q HN 0.668 nan 8.270 nan 0.000 0.436 62 A N 0.077 122.906 122.820 0.015 0.000 2.278 62 A HA 0.027 4.347 4.320 0.001 0.000 0.212 62 A C -0.115 177.449 177.584 -0.033 0.000 1.213 62 A CA -0.000 52.035 52.037 -0.004 0.000 0.840 62 A CB -0.054 18.947 19.000 0.001 0.000 0.866 62 A HN 0.534 nan 8.150 nan 0.000 0.489 63 Q N -0.952 118.823 119.800 -0.042 0.000 2.434 63 Q HA -0.146 4.194 4.340 0.001 0.000 0.366 63 Q C -2.320 173.600 176.000 -0.135 0.000 1.398 63 Q CA 0.100 55.835 55.803 -0.113 0.000 1.074 63 Q CB -1.525 27.115 28.738 -0.165 0.000 1.236 63 Q HN 0.441 nan 8.270 nan 0.000 0.329 64 P HA 0.025 nan 4.420 nan 0.000 0.269 64 P C 0.111 177.343 177.300 -0.113 0.000 1.209 64 P CA 0.170 63.223 63.100 -0.079 0.000 0.776 64 P CB 0.682 32.362 31.700 -0.032 0.000 0.876 65 R N -0.062 120.377 120.500 -0.103 0.000 2.526 65 R HA 0.262 4.603 4.340 0.001 0.000 0.346 65 R C -0.202 176.054 176.300 -0.073 0.000 0.926 65 R CA 0.031 56.072 56.100 -0.098 0.000 1.147 65 R CB 0.674 30.902 30.300 -0.119 0.000 1.629 65 R HN 0.385 nan 8.270 nan 0.000 0.516 66 S N -0.748 114.901 115.700 -0.085 0.000 2.697 66 S HA 0.485 4.955 4.470 0.001 0.000 0.289 66 S C 0.194 174.708 174.600 -0.144 0.000 1.149 66 S CA -0.441 57.699 58.200 -0.099 0.000 0.850 66 S CB 1.899 65.039 63.200 -0.100 0.000 1.151 66 S HN 0.174 nan 8.310 nan 0.000 0.491 67 A N 0.456 123.164 122.820 -0.187 0.000 2.208 67 A HA 0.191 4.511 4.320 0.001 0.000 0.209 67 A C 1.783 179.069 177.584 -0.496 0.000 1.161 67 A CA 1.187 53.032 52.037 -0.319 0.000 0.782 67 A CB -0.372 18.466 19.000 -0.270 0.000 0.816 67 A HN 0.551 nan 8.150 nan 0.000 0.477 68 S N -0.797 114.717 115.700 -0.311 0.000 2.502 68 S HA -0.035 4.436 4.470 0.001 0.000 0.228 68 S C 1.381 175.867 174.600 -0.189 0.000 1.061 68 S CA 0.589 58.624 58.200 -0.275 0.000 0.935 68 S CB -0.193 62.904 63.200 -0.172 0.000 0.809 68 S HN 0.507 nan 8.310 nan 0.000 0.510 69 D N 1.662 121.978 120.400 -0.140 0.000 2.203 69 D HA -0.119 4.522 4.640 0.001 0.000 0.199 69 D C 2.019 178.282 176.300 -0.061 0.000 0.997 69 D CA 1.619 55.566 54.000 -0.088 0.000 0.863 69 D CB -0.235 40.518 40.800 -0.079 0.000 0.928 69 D HN 0.447 nan 8.370 nan 0.000 0.458 70 V N 0.605 120.477 119.914 -0.069 0.000 2.323 70 V HA -0.189 3.932 4.120 0.001 0.000 0.244 70 V C 2.458 178.603 176.094 0.085 0.000 1.041 70 V CA 1.693 64.019 62.300 0.042 0.000 1.025 70 V CB -0.824 31.105 31.823 0.177 0.000 0.656 70 V HN 0.118 nan 8.190 nan 0.000 0.451 71 E N 0.634 120.868 120.200 0.058 0.000 2.085 71 E HA -0.317 4.034 4.350 0.001 0.000 0.194 71 E C 2.282 178.877 176.600 -0.009 0.000 0.994 71 E CA 1.850 58.303 56.400 0.088 0.000 0.801 71 E CB -0.126 29.574 29.700 0.001 0.000 0.743 71 E HN 0.770 nan 8.360 nan 0.000 0.453 72 E N 0.073 120.253 120.200 -0.034 0.000 2.017 72 E HA -0.271 4.079 4.350 0.001 0.000 0.193 72 E C 2.278 178.867 176.600 -0.018 0.000 0.997 72 E CA 1.256 57.637 56.400 -0.031 0.000 0.804 72 E CB -0.087 29.590 29.700 -0.038 0.000 0.757 72 E HN -0.001 nan 8.360 nan 0.000 0.448 73 R N 0.460 120.955 120.500 -0.008 0.000 2.083 73 R HA -0.132 4.209 4.340 0.001 0.000 0.237 73 R C 2.224 178.539 176.300 0.025 0.000 1.137 73 R CA 1.646 57.755 56.100 0.015 0.000 0.951 73 R CB -1.036 29.281 30.300 0.027 0.000 0.851 73 R HN 0.162 nan 8.270 nan 0.000 0.434 74 V N 0.750 120.636 119.914 -0.046 0.000 2.332 74 V HA -0.241 3.880 4.120 0.001 0.000 0.248 74 V C 2.408 178.423 176.094 -0.132 0.000 1.055 74 V CA 2.261 64.419 62.300 -0.237 0.000 1.038 74 V CB -0.509 30.990 31.823 -0.540 0.000 0.651 74 V HN 0.525 nan 8.190 nan 0.000 0.450 75 Q N -0.823 118.929 119.800 -0.079 0.000 2.364 75 Q HA -0.162 4.179 4.340 0.001 0.000 0.207 75 Q C 2.001 178.005 176.000 0.008 0.000 0.970 75 Q CA 1.124 56.905 55.803 -0.036 0.000 0.888 75 Q CB 0.114 28.832 28.738 -0.033 0.000 0.951 75 Q HN 0.594 nan 8.270 nan 0.000 0.469 76 K N -1.280 119.135 120.400 0.026 0.000 2.348 76 K HA 0.074 4.394 4.320 0.001 0.000 0.194 76 K C 1.686 178.325 176.600 0.065 0.000 1.052 76 K CA 0.439 56.746 56.287 0.035 0.000 1.004 76 K CB 0.440 32.953 32.500 0.022 0.000 0.873 76 K HN -0.039 nan 8.250 nan 0.000 0.523 77 S N 0.252 116.030 115.700 0.130 0.000 2.500 77 S HA 0.101 4.572 4.470 0.001 0.000 0.174 77 S C -0.014 174.702 174.600 0.193 0.000 0.857 77 S CA -0.368 57.925 58.200 0.155 0.000 0.905 77 S CB -0.249 63.077 63.200 0.209 0.000 0.819 77 S HN 0.067 nan 8.310 nan 0.000 0.557 78 F N 3.263 123.178 119.950 -0.058 0.000 2.246 78 F HA 0.056 4.584 4.527 0.002 0.000 0.439 78 F C -2.171 173.596 175.800 -0.055 0.000 0.890 78 F CA -1.072 56.892 58.000 -0.060 0.000 1.073 78 F CB -1.097 37.880 39.000 -0.038 0.000 0.843 78 F HN 0.205 nan 8.300 nan 0.000 0.515 79 P HA -0.004 nan 4.420 nan 0.000 0.269 79 P C -0.535 176.766 177.300 0.002 0.000 1.215 79 P CA -0.111 63.000 63.100 0.019 0.000 0.780 79 P CB 0.385 32.068 31.700 -0.028 0.000 0.898 80 H N 3.618 122.631 119.070 -0.093 0.000 2.848 80 H HA 0.081 4.637 4.556 0.000 0.000 0.341 80 H C -1.618 173.565 175.328 -0.242 0.000 1.060 80 H CA -0.837 55.111 56.048 -0.168 0.000 1.444 80 H CB 0.215 29.905 29.762 -0.121 0.000 1.446 80 H HN 0.297 nan 8.280 nan 0.000 0.583 81 P HA -0.029 nan 4.420 nan 0.000 0.222 81 P C 1.617 178.208 177.300 -1.181 0.000 1.157 81 P CA 0.186 62.468 63.100 -1.362 0.000 0.816 81 P CB 0.271 30.786 31.700 -1.975 0.000 0.813 82 I N 1.742 121.916 120.570 -0.661 0.000 2.300 82 I HA -0.291 3.879 4.170 0.001 0.000 0.252 82 I C 1.731 177.930 176.117 0.137 0.000 1.119 82 I CA 1.749 63.013 61.300 -0.061 0.000 1.384 82 I CB -0.723 37.349 38.000 0.120 0.000 1.062 82 I HN 0.031 nan 8.210 nan 0.000 0.426 83 D N 0.331 120.758 120.400 0.046 0.000 2.078 83 D HA -0.268 4.373 4.640 0.001 0.000 0.193 83 D C 1.910 178.169 176.300 -0.068 0.000 0.990 83 D CA 1.687 55.712 54.000 0.040 0.000 0.827 83 D CB -0.704 40.125 40.800 0.048 0.000 0.975 83 D HN 0.373 nan 8.370 nan 0.000 0.451 84 K N -0.298 120.051 120.400 -0.084 0.000 2.026 84 K HA -0.118 4.202 4.320 0.001 0.000 0.208 84 K C 2.360 178.995 176.600 0.059 0.000 1.048 84 K CA 1.324 57.593 56.287 -0.030 0.000 0.929 84 K CB -0.283 32.210 32.500 -0.011 0.000 0.713 84 K HN 0.249 nan 8.250 nan 0.000 0.439 85 W N 0.838 122.108 121.300 -0.050 0.000 2.338 85 W HA -0.110 4.550 4.660 -0.000 0.000 0.304 85 W C 2.493 178.721 176.519 -0.484 0.000 1.212 85 W CA 0.853 58.114 57.345 -0.139 0.000 1.264 85 W CB -1.236 28.276 29.460 0.086 0.000 1.142 85 W HN 0.171 nan 8.180 nan 0.000 0.512 86 A N 0.327 123.073 122.820 -0.123 0.000 1.883 86 A HA -0.183 4.138 4.320 0.001 0.000 0.217 86 A C 2.070 179.400 177.584 -0.424 0.000 1.186 86 A CA 2.127 53.940 52.037 -0.374 0.000 0.624 86 A CB -1.001 17.927 19.000 -0.121 0.000 0.822 86 A HN 0.239 nan 8.150 nan 0.000 0.444 87 I N -0.316 120.083 120.570 -0.285 0.000 2.202 87 I HA -0.263 3.908 4.170 0.001 0.000 0.242 87 I C 3.011 179.023 176.117 -0.176 0.000 1.091 87 I CA 0.972 62.145 61.300 -0.211 0.000 1.368 87 I CB -0.572 37.379 38.000 -0.081 0.000 1.058 87 I HN 0.355 nan 8.210 nan 0.000 0.410 88 A N 0.614 123.351 122.820 -0.138 0.000 1.903 88 A HA -0.351 3.969 4.320 0.001 0.000 0.219 88 A C 2.162 179.648 177.584 -0.163 0.000 1.191 88 A CA 2.540 54.514 52.037 -0.105 0.000 0.638 88 A CB -0.841 18.121 19.000 -0.064 0.000 0.823 88 A HN 0.514 nan 8.150 nan 0.000 0.451 89 D N -0.423 119.799 120.400 -0.297 0.000 2.084 89 D HA -0.050 4.591 4.640 0.001 0.000 0.196 89 D C 2.245 178.402 176.300 -0.238 0.000 0.985 89 D CA 1.517 55.348 54.000 -0.281 0.000 0.826 89 D CB -0.271 40.266 40.800 -0.438 0.000 0.978 89 D HN 0.325 nan 8.370 nan 0.000 0.456 90 A N 0.852 123.455 122.820 -0.362 0.000 1.917 90 A HA -0.261 4.060 4.320 0.001 0.000 0.219 90 A C 2.244 179.703 177.584 -0.209 0.000 1.182 90 A CA 1.956 53.677 52.037 -0.527 0.000 0.633 90 A CB -0.738 17.509 19.000 -1.256 0.000 0.819 90 A HN 0.397 nan 8.150 nan 0.000 0.448 91 Q N -0.483 119.301 119.800 -0.026 0.000 2.020 91 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 91 Q C 2.298 178.320 176.000 0.036 0.000 0.982 91 Q CA 1.667 57.544 55.803 0.124 0.000 0.838 91 Q CB -0.291 28.501 28.738 0.089 0.000 0.899 91 Q HN 0.615 nan 8.270 nan 0.000 0.423 92 S N 0.638 116.327 115.700 -0.019 0.000 2.493 92 S HA -0.125 4.346 4.470 0.001 0.000 0.243 92 S C 1.668 176.257 174.600 -0.018 0.000 0.991 92 S CA 0.803 58.990 58.200 -0.022 0.000 0.957 92 S CB -0.120 63.055 63.200 -0.042 0.000 0.756 92 S HN 0.438 nan 8.310 nan 0.000 0.521 93 A N 2.069 124.876 122.820 -0.022 0.000 1.881 93 A HA 0.180 4.501 4.320 0.001 0.000 0.210 93 A C 2.002 179.589 177.584 0.005 0.000 1.239 93 A CA 0.650 52.676 52.037 -0.018 0.000 0.629 93 A CB -0.611 18.361 19.000 -0.047 0.000 0.906 93 A HN 0.569 nan 8.150 nan 0.000 0.460 94 I N -1.496 119.096 120.570 0.037 0.000 2.567 94 I HA -0.093 4.077 4.170 0.001 0.000 0.257 94 I C 0.815 176.944 176.117 0.021 0.000 1.184 94 I CA 0.754 62.075 61.300 0.035 0.000 1.451 94 I CB -0.544 37.503 38.000 0.078 0.000 1.089 94 I HN 0.262 nan 8.210 nan 0.000 0.441 105 L N 4.094 125.353 121.223 0.060 0.000 2.573 105 L HA 0.140 4.481 4.340 0.001 0.000 0.290 105 L C -2.354 174.565 176.870 0.081 0.000 1.247 105 L CA -0.433 54.453 54.840 0.076 0.000 0.876 105 L CB -0.629 41.481 42.059 0.084 0.000 1.123 105 L HN 0.040 nan 8.230 nan 0.000 0.505 106 P HA -0.054 nan 4.420 nan 0.000 0.229 106 P C 1.165 178.531 177.300 0.109 0.000 1.597 106 P CA 0.246 63.401 63.100 0.091 0.000 1.030 106 P CB 0.054 31.806 31.700 0.087 0.000 1.897 107 V N 1.236 121.212 119.914 0.104 0.000 2.370 107 V HA -0.301 3.819 4.120 0.001 0.000 0.252 107 V C 1.917 178.114 176.094 0.172 0.000 1.068 107 V CA 2.101 64.469 62.300 0.112 0.000 1.061 107 V CB -0.240 31.633 31.823 0.083 0.000 0.656 107 V HN 0.267 nan 8.190 nan 0.000 0.455 108 E N 0.384 120.685 120.200 0.169 0.000 2.008 108 E HA -0.158 4.193 4.350 0.001 0.000 0.191 108 E C 2.197 178.883 176.600 0.143 0.000 0.986 108 E CA 1.434 57.943 56.400 0.182 0.000 0.807 108 E CB -0.525 29.246 29.700 0.118 0.000 0.766 108 E HN 0.636 nan 8.360 nan 0.000 0.450 109 K N 0.517 120.971 120.400 0.089 0.000 2.360 109 K HA -0.051 4.269 4.320 0.001 0.000 0.201 109 K C 2.085 178.713 176.600 0.047 0.000 1.046 109 K CA 0.707 57.020 56.287 0.043 0.000 0.940 109 K CB -0.081 32.431 32.500 0.020 0.000 0.748 109 K HN 0.154 nan 8.250 nan 0.000 0.465 110 I N -0.920 119.721 120.570 0.119 0.000 2.867 110 I HA -0.150 4.021 4.170 0.001 0.000 0.265 110 I C 2.385 178.631 176.117 0.216 0.000 1.162 110 I CA 0.365 61.764 61.300 0.164 0.000 1.471 110 I CB -0.293 37.837 38.000 0.217 0.000 1.123 110 I HN 0.255 nan 8.210 nan 0.000 0.440 111 H N 2.569 121.701 119.070 0.105 0.000 2.265 111 H HA -0.203 4.354 4.556 0.002 0.000 0.293 111 H C -0.606 174.769 175.328 0.079 0.000 1.089 111 H CA 2.174 58.288 56.048 0.111 0.000 1.244 111 H CB -0.764 29.090 29.762 0.153 0.000 1.355 111 H HN 0.088 nan 8.280 nan 0.000 0.485 112 P HA -0.157 nan 4.420 nan 0.000 0.216 112 P C 1.599 178.897 177.300 -0.003 0.000 1.150 112 P CA 1.297 64.351 63.100 -0.076 0.000 0.837 112 P CB -0.095 31.546 31.700 -0.100 0.000 0.786 113 L N -1.585 119.648 121.223 0.016 0.000 2.046 113 L HA -0.180 4.161 4.340 0.001 0.000 0.208 113 L C 2.456 179.403 176.870 0.127 0.000 1.077 113 L CA 1.325 56.170 54.840 0.009 0.000 0.747 113 L CB -1.116 40.881 42.059 -0.104 0.000 0.896 113 L HN -0.028 nan 8.230 nan 0.000 0.432 114 L N -0.025 121.311 121.223 0.188 0.000 2.013 114 L HA -0.281 4.059 4.340 0.001 0.000 0.212 114 L C 2.642 179.576 176.870 0.106 0.000 1.073 114 L CA 1.640 56.581 54.840 0.169 0.000 0.753 114 L CB -0.631 41.546 42.059 0.198 0.000 0.890 114 L HN 0.255 nan 8.230 nan 0.000 0.432 115 K N -0.339 120.129 120.400 0.114 0.000 2.218 115 K HA -0.251 4.069 4.320 0.001 0.000 0.205 115 K C 1.966 178.587 176.600 0.036 0.000 1.046 115 K CA 1.559 57.897 56.287 0.086 0.000 0.933 115 K CB -0.144 32.389 32.500 0.054 0.000 0.728 115 K HN 0.401 nan 8.250 nan 0.000 0.454 116 E N 0.602 120.811 120.200 0.015 0.000 2.250 116 E HA -0.063 4.288 4.350 0.001 0.000 0.192 116 E C 1.626 178.176 176.600 -0.083 0.000 0.986 116 E CA 0.210 56.609 56.400 -0.003 0.000 0.849 116 E CB 0.432 30.146 29.700 0.023 0.000 0.797 116 E HN 0.020 nan 8.360 nan 0.000 0.482 117 V N 1.112 120.898 119.914 -0.212 0.000 2.809 117 V HA -0.156 3.964 4.120 0.001 0.000 0.256 117 V C 1.960 177.853 176.094 -0.336 0.000 1.080 117 V CA 1.142 63.035 62.300 -0.679 0.000 1.102 117 V CB -0.136 31.324 31.823 -0.606 0.000 0.705 117 V HN 0.323 nan 8.190 nan 0.000 0.475 118 L N -0.885 120.302 121.223 -0.060 0.000 2.624 118 L HA 0.477 4.818 4.340 0.001 0.000 0.222 118 L C 1.646 178.601 176.870 0.143 0.000 1.046 118 L CA 0.875 55.800 54.840 0.140 0.000 0.872 118 L CB 0.136 42.353 42.059 0.263 0.000 1.190 118 L HN 0.421 nan 8.230 nan 0.000 0.487 119 G N -0.433 108.378 108.800 0.018 0.000 2.131 119 G HA2 -0.242 3.718 3.960 0.001 0.000 0.201 119 G HA3 -0.242 3.718 3.960 0.001 0.000 0.201 119 G C -0.379 174.253 174.900 -0.447 0.000 1.000 119 G CA -0.168 44.799 45.100 -0.222 0.000 0.680 119 G HN 0.213 nan 8.290 nan 0.000 0.514 120 Y N -0.669 119.636 120.300 0.009 0.000 2.944 120 Y HA 0.747 5.298 4.550 0.002 0.000 0.312 120 Y C 0.677 176.592 175.900 0.026 0.000 1.417 120 Y CA -1.217 56.892 58.100 0.015 0.000 1.105 120 Y CB 0.844 39.313 38.460 0.015 0.000 1.364 120 Y HN 0.004 nan 8.280 nan 0.000 0.540 121 K N 1.108 121.646 120.400 0.229 0.000 2.156 121 K HA 0.750 5.071 4.320 0.001 0.000 0.254 121 K C -1.428 175.261 176.600 0.147 0.000 0.950 121 K CA -0.487 55.890 56.287 0.150 0.000 0.849 121 K CB 1.711 34.277 32.500 0.110 0.000 1.100 121 K HN 0.428 nan 8.250 nan 0.000 0.434 122 I N 1.312 121.986 120.570 0.173 0.000 2.656 122 I HA 0.159 4.330 4.170 0.001 0.000 0.292 122 I C -0.721 175.504 176.117 0.180 0.000 1.144 122 I CA -0.986 60.403 61.300 0.149 0.000 1.038 122 I CB 2.317 40.402 38.000 0.142 0.000 1.244 122 I HN 0.480 nan 8.210 nan 0.000 0.420 123 D N 2.835 123.280 120.400 0.076 0.000 2.339 123 D HA 0.030 4.671 4.640 0.001 0.000 0.245 123 D C 0.775 177.052 176.300 -0.037 0.000 1.115 123 D CA 0.042 54.083 54.000 0.068 0.000 0.917 123 D CB 1.202 42.020 40.800 0.031 0.000 1.192 123 D HN 0.585 nan 8.370 nan 0.000 0.428 124 H N 0.869 119.876 119.070 -0.105 0.000 2.518 124 H HA -0.127 4.430 4.556 0.001 0.000 0.292 124 H C 1.759 176.997 175.328 -0.150 0.000 1.068 124 H CA 1.688 57.591 56.048 -0.241 0.000 1.275 124 H CB 0.319 30.057 29.762 -0.040 0.000 1.375 124 H HN 0.433 nan 8.280 nan 0.000 0.563 125 Q N -0.563 119.163 119.800 -0.124 0.000 2.137 125 Q HA -0.068 4.273 4.340 0.001 0.000 0.198 125 Q C 2.023 177.952 176.000 -0.118 0.000 0.960 125 Q CA 1.295 57.022 55.803 -0.125 0.000 0.847 125 Q CB 0.237 28.941 28.738 -0.058 0.000 0.915 125 Q HN 0.418 nan 8.270 nan 0.000 0.448 126 V N 0.421 120.268 119.914 -0.111 0.000 2.427 126 V HA -0.200 3.921 4.120 0.001 0.000 0.248 126 V C 2.225 178.299 176.094 -0.034 0.000 1.051 126 V CA 1.781 64.044 62.300 -0.061 0.000 1.048 126 V CB -0.404 31.385 31.823 -0.056 0.000 0.666 126 V HN 0.302 nan 8.190 nan 0.000 0.456 127 S N 0.169 115.775 115.700 -0.156 0.000 2.356 127 S HA -0.166 4.305 4.470 0.001 0.000 0.223 127 S C 2.054 176.584 174.600 -0.117 0.000 1.032 127 S CA 1.513 59.626 58.200 -0.146 0.000 1.005 127 S CB -0.284 62.733 63.200 -0.306 0.000 0.867 127 S HN 0.386 nan 8.310 nan 0.000 0.449 128 V N 0.548 120.328 119.914 -0.223 0.000 2.469 128 V HA -0.204 3.917 4.120 0.001 0.000 0.251 128 V C 1.895 177.968 176.094 -0.035 0.000 1.064 128 V CA 1.756 63.960 62.300 -0.160 0.000 1.066 128 V CB -0.742 30.948 31.823 -0.220 0.000 0.667 128 V HN 0.499 nan 8.190 nan 0.000 0.461 129 Y N 0.301 120.528 120.300 -0.121 0.000 2.130 129 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 129 Y C 2.260 178.125 175.900 -0.058 0.000 1.124 129 Y CA 1.609 59.657 58.100 -0.087 0.000 1.118 129 Y CB -0.156 38.250 38.460 -0.089 0.000 0.994 129 Y HN 0.122 nan 8.280 nan 0.000 0.497 130 I N -1.021 119.604 120.570 0.092 0.000 2.076 130 I HA -0.359 3.812 4.170 0.001 0.000 0.237 130 I C 2.234 178.356 176.117 0.007 0.000 1.059 130 I CA 1.694 63.021 61.300 0.045 0.000 1.317 130 I CB -0.901 37.151 38.000 0.087 0.000 1.037 130 I HN 0.043 nan 8.210 nan 0.000 0.398 131 V N 1.293 121.223 119.914 0.026 0.000 2.370 131 V HA -0.370 3.751 4.120 0.001 0.000 0.252 131 V C 2.706 178.809 176.094 0.016 0.000 1.068 131 V CA 2.136 64.461 62.300 0.041 0.000 1.061 131 V CB -1.236 30.613 31.823 0.045 0.000 0.656 131 V HN 0.559 nan 8.190 nan 0.000 0.455 132 A N -0.306 122.489 122.820 -0.041 0.000 1.877 132 A HA -0.159 4.161 4.320 0.001 0.000 0.216 132 A C 2.402 179.958 177.584 -0.047 0.000 1.186 132 A CA 2.133 54.132 52.037 -0.063 0.000 0.620 132 A CB -0.716 18.196 19.000 -0.146 0.000 0.822 132 A HN 0.342 nan 8.150 nan 0.000 0.443 133 V N 0.370 120.209 119.914 -0.125 0.000 2.255 133 V HA -0.293 3.828 4.120 0.001 0.000 0.247 133 V C 2.597 178.769 176.094 0.131 0.000 1.051 133 V CA 2.072 64.339 62.300 -0.055 0.000 1.018 133 V CB -0.914 30.815 31.823 -0.157 0.000 0.641 133 V HN 0.577 nan 8.190 nan 0.000 0.445 134 L N -0.150 121.134 121.223 0.102 0.000 2.043 134 L HA -0.264 4.077 4.340 0.001 0.000 0.212 134 L C 2.611 179.551 176.870 0.117 0.000 1.075 134 L CA 2.294 57.207 54.840 0.122 0.000 0.752 134 L CB -0.652 41.465 42.059 0.096 0.000 0.891 134 L HN 0.453 nan 8.230 nan 0.000 0.432 135 E N -0.648 119.614 120.200 0.103 0.000 2.150 135 E HA -0.263 4.088 4.350 0.001 0.000 0.193 135 E C 2.178 178.848 176.600 0.118 0.000 0.985 135 E CA 0.882 57.337 56.400 0.093 0.000 0.814 135 E CB -0.095 29.651 29.700 0.076 0.000 0.752 135 E HN 0.429 nan 8.360 nan 0.000 0.466 136 Y N 1.112 121.432 120.300 0.033 0.000 2.145 136 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 136 Y C 1.909 177.860 175.900 0.086 0.000 1.145 136 Y CA 1.464 59.593 58.100 0.048 0.000 1.148 136 Y CB -0.133 38.355 38.460 0.048 0.000 0.981 136 Y HN 0.093 nan 8.280 nan 0.000 0.507 137 I N -0.504 120.118 120.570 0.087 0.000 2.454 137 I HA -0.248 3.923 4.170 0.001 0.000 0.254 137 I C 2.325 178.422 176.117 -0.033 0.000 1.156 137 I CA 1.347 62.658 61.300 0.017 0.000 1.433 137 I CB -1.559 36.527 38.000 0.143 0.000 1.082 137 I HN 0.212 nan 8.210 nan 0.000 0.432 138 S N 1.314 117.012 115.700 -0.005 0.000 2.345 138 S HA -0.074 4.396 4.470 0.001 0.000 0.220 138 S C 2.261 176.832 174.600 -0.049 0.000 1.031 138 S CA 1.313 59.503 58.200 -0.017 0.000 0.996 138 S CB -0.308 62.902 63.200 0.016 0.000 0.882 138 S HN 0.536 nan 8.310 nan 0.000 0.445 139 A N 1.548 124.327 122.820 -0.069 0.000 1.969 139 A HA -0.158 4.163 4.320 0.001 0.000 0.218 139 A C 1.940 179.434 177.584 -0.150 0.000 1.169 139 A CA 1.592 53.574 52.037 -0.091 0.000 0.635 139 A CB -0.568 18.386 19.000 -0.076 0.000 0.810 139 A HN 0.520 nan 8.150 nan 0.000 0.445 140 D N 0.127 120.380 120.400 -0.245 0.000 2.103 140 D HA -0.104 4.537 4.640 0.001 0.000 0.199 140 D C 1.927 178.163 176.300 -0.107 0.000 0.978 140 D CA 1.260 55.117 54.000 -0.238 0.000 0.829 140 D CB -0.108 40.487 40.800 -0.342 0.000 0.981 140 D HN 0.466 nan 8.370 nan 0.000 0.464 141 I N 0.795 121.312 120.570 -0.089 0.000 2.127 141 I HA -0.284 3.886 4.170 0.001 0.000 0.241 141 I C 2.682 178.776 176.117 -0.038 0.000 1.075 141 I CA 0.744 62.000 61.300 -0.073 0.000 1.334 141 I CB -0.271 37.663 38.000 -0.110 0.000 1.040 141 I HN 0.057 nan 8.210 nan 0.000 0.405 142 L N 0.547 121.757 121.223 -0.022 0.000 2.083 142 L HA -0.244 4.096 4.340 0.001 0.000 0.209 142 L C 2.640 179.573 176.870 0.106 0.000 1.083 142 L CA 1.375 56.236 54.840 0.036 0.000 0.752 142 L CB -0.565 41.516 42.059 0.037 0.000 0.899 142 L HN 0.259 nan 8.230 nan 0.000 0.433 143 K N 0.363 120.790 120.400 0.047 0.000 2.026 143 K HA -0.241 4.080 4.320 0.001 0.000 0.208 143 K C 2.177 178.880 176.600 0.171 0.000 1.048 143 K CA 1.475 57.808 56.287 0.077 0.000 0.929 143 K CB -0.112 32.358 32.500 -0.050 0.000 0.713 143 K HN 0.075 nan 8.250 nan 0.000 0.439 144 L N 1.051 122.315 121.223 0.069 0.000 2.017 144 L HA -0.091 4.250 4.340 0.001 0.000 0.208 144 L C 2.259 179.169 176.870 0.067 0.000 1.073 144 L CA 2.133 57.007 54.840 0.056 0.000 0.745 144 L CB -0.800 41.264 42.059 0.009 0.000 0.894 144 L HN 0.254 nan 8.230 nan 0.000 0.432 145 A N -0.490 122.359 122.820 0.048 0.000 1.883 145 A HA -0.138 4.183 4.320 0.001 0.000 0.217 145 A C 2.360 179.960 177.584 0.026 0.000 1.186 145 A CA 1.772 53.840 52.037 0.051 0.000 0.624 145 A CB -1.696 17.323 19.000 0.031 0.000 0.822 145 A HN 0.549 nan 8.150 nan 0.000 0.444 146 G N 0.017 108.791 108.800 -0.043 0.000 2.446 146 G HA2 -0.320 3.640 3.960 0.001 0.000 0.217 146 G HA3 -0.320 3.640 3.960 0.001 0.000 0.217 146 G C 1.455 176.065 174.900 -0.483 0.000 1.168 146 G CA 1.094 45.863 45.100 -0.551 0.000 0.771 146 G HN 0.567 nan 8.290 nan 0.000 0.551 147 N N -0.195 118.437 118.700 -0.115 0.000 2.069 147 N HA -0.156 4.585 4.740 0.001 0.000 0.191 147 N C 1.894 177.377 175.510 -0.045 0.000 1.031 147 N CA 1.417 54.449 53.050 -0.031 0.000 0.852 147 N CB -0.507 38.020 38.487 0.067 0.000 1.018 147 N HN 0.451 nan 8.380 nan 0.000 0.423 148 Y N 2.603 122.833 120.300 -0.117 0.000 2.070 148 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 148 Y C 2.380 178.181 175.900 -0.165 0.000 1.148 148 Y CA 1.310 59.338 58.100 -0.120 0.000 1.125 148 Y CB -0.705 37.690 38.460 -0.108 0.000 0.975 148 Y HN -0.215 nan 8.280 nan 0.000 0.492 149 V N 1.234 120.978 119.914 -0.283 0.000 2.231 149 V HA -0.385 3.736 4.120 0.001 0.000 0.248 149 V C 2.437 178.315 176.094 -0.360 0.000 1.054 149 V CA 2.587 64.658 62.300 -0.380 0.000 1.015 149 V CB -0.769 30.929 31.823 -0.208 0.000 0.638 149 V HN 0.374 nan 8.190 nan 0.000 0.444 150 R N 0.294 120.598 120.500 -0.325 0.000 2.249 150 R HA -0.166 4.175 4.340 0.001 0.000 0.230 150 R C 2.185 178.336 176.300 -0.247 0.000 1.121 150 R CA 1.243 57.154 56.100 -0.316 0.000 0.997 150 R CB -0.519 29.618 30.300 -0.271 0.000 0.867 150 R HN 0.605 nan 8.270 nan 0.000 0.465 151 N N 1.763 120.317 118.700 -0.244 0.000 2.290 151 N HA -0.088 4.653 4.740 0.001 0.000 0.179 151 N C 1.586 176.973 175.510 -0.205 0.000 1.016 151 N CA 0.950 53.886 53.050 -0.190 0.000 0.871 151 N CB 0.259 38.653 38.487 -0.156 0.000 0.987 151 N HN 0.328 nan 8.380 nan 0.000 0.431 152 I N -1.703 118.676 120.570 -0.318 0.000 3.793 152 I HA 0.249 4.420 4.170 0.001 0.000 0.315 152 I C -0.480 175.635 176.117 -0.003 0.000 1.275 152 I CA -0.185 60.973 61.300 -0.236 0.000 1.214 152 I CB 0.090 37.788 38.000 -0.505 0.000 1.018 152 I HN -0.154 nan 8.210 nan 0.000 0.439 153 R N 1.482 121.950 120.500 -0.053 0.000 2.983 153 R HA -0.214 4.127 4.340 0.001 0.000 0.272 153 R C -0.543 175.907 176.300 0.251 0.000 0.926 153 R CA 0.549 56.661 56.100 0.021 0.000 0.667 153 R CB -2.755 27.605 30.300 0.099 0.000 1.540 153 R HN 0.617 nan 8.270 nan 0.000 0.467 154 H N -0.494 118.531 119.070 -0.076 0.000 2.735 154 H HA 0.144 4.701 4.556 0.001 0.000 0.250 154 H C 0.089 175.593 175.328 0.293 0.000 0.948 154 H CA 0.967 57.071 56.048 0.094 0.000 1.137 154 H CB 0.199 29.937 29.762 -0.040 0.000 1.440 154 H HN 0.477 nan 8.280 nan 0.000 0.444 155 Y N -0.103 120.223 120.300 0.043 0.000 4.490 155 Y HA -0.267 4.284 4.550 0.002 0.000 0.233 155 Y C 0.131 176.040 175.900 0.014 0.000 1.101 155 Y CA 1.061 59.164 58.100 0.006 0.000 2.010 155 Y CB -1.899 36.556 38.460 -0.008 0.000 1.622 155 Y HN 0.355 nan 8.280 nan 0.000 0.675 156 E N 0.073 120.355 120.200 0.136 0.000 2.381 156 E HA 0.558 4.909 4.350 0.001 0.000 0.286 156 E C -1.207 175.436 176.600 0.073 0.000 0.960 156 E CA -0.742 55.719 56.400 0.102 0.000 0.793 156 E CB 1.099 30.866 29.700 0.111 0.000 1.225 156 E HN 0.220 nan 8.360 nan 0.000 0.420 157 I N 4.095 124.696 120.570 0.052 0.000 2.313 157 I HA 0.208 4.379 4.170 0.001 0.000 0.286 157 I C 0.009 176.162 176.117 0.061 0.000 1.091 157 I CA -0.259 61.069 61.300 0.047 0.000 1.216 157 I CB 1.082 39.103 38.000 0.036 0.000 1.434 157 I HN 0.398 nan 8.210 nan 0.000 0.487 158 T N 4.254 118.849 114.554 0.069 0.000 2.849 158 T HA 0.088 4.438 4.350 0.001 0.000 0.284 158 T C 1.316 176.043 174.700 0.046 0.000 1.004 158 T CA -0.586 61.549 62.100 0.058 0.000 1.021 158 T CB 1.905 70.811 68.868 0.063 0.000 1.013 158 T HN 0.560 nan 8.240 nan 0.000 0.527 159 K N 0.593 121.008 120.400 0.024 0.000 2.113 159 K HA -0.204 4.117 4.320 0.001 0.000 0.208 159 K C 2.164 178.733 176.600 -0.052 0.000 1.047 159 K CA 1.334 57.618 56.287 -0.005 0.000 0.928 159 K CB 0.008 32.462 32.500 -0.077 0.000 0.716 159 K HN 0.392 nan 8.250 nan 0.000 0.446 160 Q N 1.160 120.933 119.800 -0.044 0.000 2.061 160 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 160 Q C 1.706 177.690 176.000 -0.026 0.000 0.984 160 Q CA 1.821 57.594 55.803 -0.049 0.000 0.846 160 Q CB -0.345 28.386 28.738 -0.012 0.000 0.902 160 Q HN 0.471 nan 8.270 nan 0.000 0.421 161 D N 0.218 120.645 120.400 0.046 0.000 2.106 161 D HA -0.182 4.459 4.640 0.001 0.000 0.191 161 D C 2.116 178.399 176.300 -0.029 0.000 0.997 161 D CA 1.161 55.233 54.000 0.120 0.000 0.834 161 D CB -0.358 40.554 40.800 0.186 0.000 0.956 161 D HN 0.297 nan 8.370 nan 0.000 0.448 162 I N 1.189 121.764 120.570 0.009 0.000 2.151 162 I HA -0.317 3.854 4.170 0.001 0.000 0.243 162 I C 2.450 178.535 176.117 -0.053 0.000 1.080 162 I CA 1.383 62.682 61.300 -0.001 0.000 1.339 162 I CB -0.275 37.780 38.000 0.091 0.000 1.039 162 I HN -0.001 nan 8.210 nan 0.000 0.409 163 K N 0.531 120.906 120.400 -0.041 0.000 1.987 163 K HA -0.178 4.142 4.320 0.001 0.000 0.216 163 K C 1.996 178.490 176.600 -0.176 0.000 1.051 163 K CA 1.767 58.005 56.287 -0.081 0.000 0.942 163 K CB -0.572 31.850 32.500 -0.130 0.000 0.722 163 K HN 0.119 nan 8.250 nan 0.000 0.444 164 V N 1.745 121.507 119.914 -0.253 0.000 2.546 164 V HA -0.225 3.895 4.120 0.001 0.000 0.254 164 V C 1.407 177.184 176.094 -0.528 0.000 1.076 164 V CA 1.449 63.517 62.300 -0.386 0.000 1.087 164 V CB -1.027 30.500 31.823 -0.494 0.000 0.674 164 V HN 0.375 nan 8.190 nan 0.000 0.470 168 A N 0.269 123.028 122.820 -0.101 0.000 2.259 168 A HA 0.032 4.353 4.320 0.001 0.000 0.212 168 A C 0.458 178.017 177.584 -0.042 0.000 1.178 168 A CA 1.780 53.778 52.037 -0.065 0.000 0.734 168 A CB -0.341 18.621 19.000 -0.064 0.000 0.774 168 A HN 0.687 nan 8.150 nan 0.000 0.481 169 D N -0.323 120.049 120.400 -0.047 0.000 2.453 169 D HA 0.250 4.890 4.640 0.001 0.000 0.238 169 D C 0.535 176.819 176.300 -0.028 0.000 1.088 169 D CA -0.346 53.638 54.000 -0.027 0.000 0.854 169 D CB 0.826 41.612 40.800 -0.023 0.000 1.076 169 D HN 0.183 nan 8.370 nan 0.000 0.533 170 K N 1.711 122.099 120.400 -0.020 0.000 2.057 170 K HA -0.076 4.245 4.320 0.001 0.000 0.207 170 K C 1.975 178.559 176.600 -0.026 0.000 1.049 170 K CA 0.864 57.137 56.287 -0.022 0.000 0.931 170 K CB 0.127 32.618 32.500 -0.014 0.000 0.714 170 K HN 0.247 nan 8.250 nan 0.000 0.440 171 V N 2.554 122.453 119.914 -0.026 0.000 2.220 171 V HA -0.245 3.876 4.120 0.001 0.000 0.250 171 V C 1.853 177.930 176.094 -0.029 0.000 1.056 171 V CA 1.516 63.794 62.300 -0.037 0.000 1.016 171 V CB -0.552 31.247 31.823 -0.040 0.000 0.639 171 V HN 0.210 nan 8.190 nan 0.000 0.446 177 H N 0.000 119.154 119.070 0.140 0.000 2.539 177 H HA 0.000 4.557 4.556 0.001 0.000 0.296 177 H CA 0.000 56.088 56.048 0.066 0.000 1.023 177 H CB 0.000 29.774 29.762 0.021 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496