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 2p6b_1_D DATA FIRST_RESID 15 DATA SEQUENCE DADEIKRLGK RFKKLDLDNS GSLSVEEFMS LPELQQNPLV QRVIDIFDTD DATA SEQUENCE GNGEVDFKEF IEGVSQFSVK GDKEQKLRFA FRIYDMDKDG YISNGELFQV DATA SEQUENCE LKMMVGNNLK DTQLQQIVDK TIINADKDGD GRISFEEFCA VVGGLDIHKK DATA SEQUENCE MVV 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.313 176.300 0.022 0.000 2.045 15 D CA 0.000 54.007 54.000 0.012 0.000 0.868 15 D CB 0.000 40.802 40.800 0.003 0.000 0.688 16 A N 0.614 123.449 122.820 0.023 0.000 2.019 16 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 16 A C 1.878 179.488 177.584 0.043 0.000 1.164 16 A CA 2.102 54.158 52.037 0.033 0.000 0.644 16 A CB -0.554 18.462 19.000 0.026 0.000 0.805 16 A HN 0.376 nan 8.150 nan 0.000 0.449 17 D N -0.346 120.077 120.400 0.038 0.000 2.194 17 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 17 D C 1.837 178.172 176.300 0.058 0.000 0.964 17 D CA 1.243 55.269 54.000 0.044 0.000 0.846 17 D CB -0.204 40.617 40.800 0.034 0.000 0.962 17 D HN 0.613 nan 8.370 nan 0.000 0.490 18 E N -0.290 119.941 120.200 0.052 0.000 2.058 18 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 18 E C 2.146 178.804 176.600 0.097 0.000 0.997 18 E CA 0.861 57.296 56.400 0.059 0.000 0.801 18 E CB -0.043 29.676 29.700 0.031 0.000 0.746 18 E HN 0.302 nan 8.360 nan 0.000 0.450 19 I N 1.329 121.963 120.570 0.106 0.000 2.361 19 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 19 I C 2.305 178.566 176.117 0.240 0.000 1.133 19 I CA 1.301 62.717 61.300 0.194 0.000 1.413 19 I CB -0.280 37.824 38.000 0.173 0.000 1.073 19 I HN -0.021 nan 8.210 nan 0.000 0.424 20 K N 0.554 121.041 120.400 0.144 0.000 2.062 20 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 20 K C 2.333 179.007 176.600 0.123 0.000 1.051 20 K CA 1.118 57.471 56.287 0.109 0.000 0.941 20 K CB 0.036 32.577 32.500 0.068 0.000 0.719 20 K HN 0.158 nan 8.250 nan 0.000 0.440 21 R N 0.411 120.987 120.500 0.126 0.000 2.073 21 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 21 R C 2.409 178.832 176.300 0.205 0.000 1.134 21 R CA 1.538 57.716 56.100 0.131 0.000 0.952 21 R CB -0.431 29.932 30.300 0.105 0.000 0.850 21 R HN 0.181 nan 8.270 nan 0.000 0.433 22 L N -0.171 121.214 121.223 0.269 0.000 2.131 22 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 22 L C 2.531 179.769 176.870 0.613 0.000 1.092 22 L CA 1.327 56.441 54.840 0.456 0.000 0.759 22 L CB -0.718 41.571 42.059 0.383 0.000 0.903 22 L HN 0.406 nan 8.230 nan 0.000 0.435 23 G N 0.094 109.149 108.800 0.424 0.000 2.404 23 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 23 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 23 G C 1.672 176.632 174.900 0.100 0.000 1.174 23 G CA 0.456 45.626 45.100 0.116 0.000 0.780 23 G HN 0.302 nan 8.290 nan 0.000 0.537 24 K N 0.166 120.631 120.400 0.108 0.000 2.097 24 K HA -0.024 4.295 4.320 -0.001 0.000 0.206 24 K C 2.717 179.368 176.600 0.086 0.000 1.049 24 K CA 0.898 57.226 56.287 0.069 0.000 0.933 24 K CB -0.142 32.394 32.500 0.060 0.000 0.717 24 K HN 0.165 nan 8.250 nan 0.000 0.442 25 R N 0.010 120.608 120.500 0.163 0.000 2.075 25 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 25 R C 2.223 178.566 176.300 0.072 0.000 1.126 25 R CA 1.491 57.686 56.100 0.159 0.000 0.963 25 R CB -0.424 30.051 30.300 0.292 0.000 0.858 25 R HN 0.161 nan 8.270 nan 0.000 0.435 26 F N 2.196 122.129 119.950 -0.028 0.000 2.134 26 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 26 F C 1.884 177.544 175.800 -0.234 0.000 1.097 26 F CA 1.572 59.399 58.000 -0.288 0.000 1.264 26 F CB 0.065 38.997 39.000 -0.113 0.000 1.001 26 F HN -0.171 nan 8.300 nan 0.000 0.479 27 K N 0.255 120.637 120.400 -0.029 0.000 2.057 27 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 27 K C 2.097 178.586 176.600 -0.186 0.000 1.049 27 K CA 1.650 57.873 56.287 -0.106 0.000 0.931 27 K CB -0.213 32.268 32.500 -0.031 0.000 0.714 27 K HN 0.275 nan 8.250 nan 0.000 0.440 28 K N 0.975 121.291 120.400 -0.141 0.000 2.009 28 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 28 K C 2.138 178.611 176.600 -0.212 0.000 1.049 28 K CA 1.307 57.514 56.287 -0.135 0.000 0.929 28 K CB -0.259 32.194 32.500 -0.079 0.000 0.714 28 K HN 0.082 nan 8.250 nan 0.000 0.440 29 L N 1.041 122.085 121.223 -0.299 0.000 2.191 29 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 29 L C 1.182 177.767 176.870 -0.475 0.000 1.103 29 L CA 0.522 55.122 54.840 -0.399 0.000 0.769 29 L CB -0.304 41.433 42.059 -0.537 0.000 0.908 29 L HN 0.179 nan 8.230 nan 0.000 0.438 30 D N 0.561 120.644 120.400 -0.529 0.000 2.551 30 D HA 0.049 4.689 4.640 -0.001 0.000 0.223 30 D C 1.131 177.268 176.300 -0.272 0.000 1.144 30 D CA -0.096 53.621 54.000 -0.472 0.000 1.025 30 D CB 0.690 41.169 40.800 -0.536 0.000 1.085 30 D HN -0.032 nan 8.370 nan 0.000 0.506 31 L N 2.409 123.494 121.223 -0.230 0.000 1.997 31 L HA -0.229 4.111 4.340 -0.001 0.000 0.216 31 L C 1.988 178.788 176.870 -0.117 0.000 1.074 31 L CA 2.042 56.791 54.840 -0.152 0.000 0.763 31 L CB -0.754 41.226 42.059 -0.131 0.000 0.890 31 L HN 0.416 nan 8.230 nan 0.000 0.434 32 D N -2.692 117.641 120.400 -0.112 0.000 2.340 32 D HA -0.037 4.603 4.640 -0.001 0.000 0.220 32 D C -0.024 176.232 176.300 -0.072 0.000 1.039 32 D CA -0.012 53.941 54.000 -0.079 0.000 0.866 32 D CB -0.586 40.176 40.800 -0.064 0.000 0.913 32 D HN 0.327 nan 8.370 nan 0.000 0.523 33 N N -0.629 118.014 118.700 -0.096 0.000 2.608 33 N HA -0.189 4.551 4.740 -0.001 0.000 0.273 33 N C 0.134 175.622 175.510 -0.036 0.000 1.133 33 N CA 0.906 53.913 53.050 -0.071 0.000 0.726 33 N CB -1.392 37.062 38.487 -0.055 0.000 0.890 33 N HN 0.407 nan 8.380 nan 0.000 0.548 34 S N -1.341 114.342 115.700 -0.029 0.000 2.540 34 S HA 0.495 4.965 4.470 -0.001 0.000 0.222 34 S C 1.537 176.166 174.600 0.048 0.000 1.008 34 S CA 0.661 58.863 58.200 0.003 0.000 0.939 34 S CB 1.199 64.396 63.200 -0.004 0.000 0.865 34 S HN 1.259 nan 8.310 nan 0.000 0.499 35 G N 1.300 110.155 108.800 0.093 0.000 2.254 35 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.225 35 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.225 35 G C 0.207 175.328 174.900 0.368 0.000 1.003 35 G CA 0.179 45.401 45.100 0.204 0.000 0.622 35 G HN 1.526 nan 8.290 nan 0.000 0.507 36 S N -0.462 115.378 115.700 0.232 0.000 2.715 36 S HA 0.888 5.357 4.470 -0.001 0.000 0.307 36 S C -1.070 173.542 174.600 0.021 0.000 1.119 36 S CA -0.964 57.397 58.200 0.268 0.000 0.937 36 S CB 2.547 65.849 63.200 0.171 0.000 1.150 36 S HN 0.707 nan 8.310 nan 0.000 0.521 37 L N 2.592 123.818 121.223 0.005 0.000 2.325 37 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 37 L C 0.442 177.283 176.870 -0.049 0.000 1.004 37 L CA -0.105 54.601 54.840 -0.223 0.000 0.823 37 L CB 1.470 43.244 42.059 -0.475 0.000 1.236 37 L HN 1.012 nan 8.230 nan 0.000 0.415 38 S N 1.846 117.497 115.700 -0.081 0.000 2.672 38 S HA 0.461 4.931 4.470 -0.001 0.000 0.276 38 S C 1.286 175.947 174.600 0.101 0.000 1.207 38 S CA -0.784 57.432 58.200 0.026 0.000 1.002 38 S CB 1.383 64.581 63.200 -0.004 0.000 0.998 38 S HN 0.266 nan 8.310 nan 0.000 0.542 39 V N 1.103 121.106 119.914 0.148 0.000 2.392 39 V HA -0.171 3.949 4.120 -0.001 0.000 0.249 39 V C 2.732 178.900 176.094 0.124 0.000 1.059 39 V CA 2.304 64.715 62.300 0.183 0.000 1.051 39 V CB -1.298 30.583 31.823 0.097 0.000 0.658 39 V HN 1.050 nan 8.190 nan 0.000 0.455 40 E N 0.200 120.431 120.200 0.052 0.000 2.118 40 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 40 E C 2.181 178.776 176.600 -0.008 0.000 0.992 40 E CA 1.677 58.087 56.400 0.017 0.000 0.804 40 E CB -0.028 29.669 29.700 -0.004 0.000 0.741 40 E HN 0.744 nan 8.360 nan 0.000 0.458 41 E N -0.667 119.498 120.200 -0.058 0.000 2.112 41 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 41 E C 1.848 178.361 176.600 -0.146 0.000 0.979 41 E CA 0.592 56.901 56.400 -0.151 0.000 0.814 41 E CB -0.097 29.435 29.700 -0.280 0.000 0.762 41 E HN 0.264 nan 8.360 nan 0.000 0.460 42 F N 0.643 120.551 119.950 -0.070 0.000 2.186 42 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 42 F C 2.075 177.844 175.800 -0.053 0.000 1.090 42 F CA 0.895 58.856 58.000 -0.065 0.000 1.307 42 F CB -0.032 38.931 39.000 -0.061 0.000 1.019 42 F HN 0.014 nan 8.300 nan 0.000 0.489 43 M N -0.859 118.828 119.600 0.146 0.000 2.682 43 M HA -0.003 4.476 4.480 -0.001 0.000 0.235 43 M C 1.822 178.140 176.300 0.029 0.000 1.114 43 M CA 0.583 55.925 55.300 0.069 0.000 1.053 43 M CB -1.383 31.246 32.600 0.048 0.000 1.599 43 M HN -0.032 nan 8.290 nan 0.000 0.520 44 S N 0.368 116.074 115.700 0.011 0.000 2.425 44 S HA 0.097 4.567 4.470 -0.001 0.000 0.225 44 S C 0.798 175.393 174.600 -0.008 0.000 1.024 44 S CA 0.077 58.268 58.200 -0.016 0.000 0.951 44 S CB 0.036 63.206 63.200 -0.050 0.000 0.796 44 S HN 0.284 nan 8.310 nan 0.000 0.498 45 L N 2.873 124.099 121.223 0.006 0.000 2.461 45 L HA 0.146 4.486 4.340 -0.001 0.000 0.272 45 L C -1.080 175.797 176.870 0.012 0.000 1.197 45 L CA -1.059 53.788 54.840 0.011 0.000 0.836 45 L CB -0.406 41.673 42.059 0.033 0.000 1.105 45 L HN 0.001 nan 8.230 nan 0.000 0.477 46 P HA -0.097 nan 4.420 nan 0.000 0.221 46 P C 0.594 177.898 177.300 0.006 0.000 1.150 46 P CA 1.095 64.198 63.100 0.004 0.000 0.800 46 P CB 0.521 32.222 31.700 0.002 0.000 0.787 47 E N 0.162 120.367 120.200 0.008 0.000 2.075 47 E HA 0.021 4.371 4.350 -0.001 0.000 0.190 47 E C 1.179 177.780 176.600 0.003 0.000 0.969 47 E CA 0.509 56.912 56.400 0.005 0.000 0.815 47 E CB -1.172 28.531 29.700 0.005 0.000 0.776 47 E HN 0.086 nan 8.360 nan 0.000 0.457 48 L N 2.091 123.322 121.223 0.013 0.000 3.163 48 L HA 0.004 4.344 4.340 -0.001 0.000 0.261 48 L C 0.842 177.717 176.870 0.010 0.000 1.313 48 L CA 1.007 55.853 54.840 0.010 0.000 1.111 48 L CB -1.156 40.935 42.059 0.053 0.000 1.511 48 L HN 0.231 nan 8.230 nan 0.000 0.419 49 Q N -3.115 116.686 119.800 0.001 0.000 1.977 49 Q HA 0.041 4.380 4.340 -0.001 0.000 0.214 49 Q C 1.323 177.320 176.000 -0.005 0.000 0.740 49 Q CA -0.102 55.701 55.803 0.000 0.000 0.893 49 Q CB -0.133 28.609 28.738 0.006 0.000 1.203 49 Q HN 0.231 nan 8.270 nan 0.000 0.436 50 Q N 1.192 120.988 119.800 -0.007 0.000 2.317 50 Q HA 0.222 4.562 4.340 -0.001 0.000 0.220 50 Q C -0.290 175.702 176.000 -0.013 0.000 0.873 50 Q CA 0.220 56.018 55.803 -0.008 0.000 0.936 50 Q CB 0.618 29.353 28.738 -0.005 0.000 1.105 50 Q HN 0.215 nan 8.270 nan 0.000 0.520 51 N N 1.708 120.396 118.700 -0.019 0.000 2.406 51 N HA 0.102 4.842 4.740 -0.001 0.000 0.251 51 N C -1.911 173.579 175.510 -0.033 0.000 1.069 51 N CA -1.389 51.645 53.050 -0.027 0.000 0.947 51 N CB 1.433 39.898 38.487 -0.038 0.000 1.111 51 N HN 0.137 nan 8.380 nan 0.000 0.497 52 P HA -0.041 nan 4.420 nan 0.000 0.234 52 P C 0.658 177.930 177.300 -0.046 0.000 1.167 52 P CA 0.787 63.868 63.100 -0.032 0.000 0.763 52 P CB 0.495 32.179 31.700 -0.027 0.000 0.835 53 L N -1.104 120.087 121.223 -0.053 0.000 2.910 53 L HA 0.138 4.478 4.340 -0.001 0.000 0.252 53 L C 2.084 178.899 176.870 -0.091 0.000 1.195 53 L CA -0.222 54.577 54.840 -0.068 0.000 1.003 53 L CB 0.294 42.319 42.059 -0.056 0.000 1.328 53 L HN -0.252 nan 8.230 nan 0.000 0.540 54 V N 0.206 120.057 119.914 -0.105 0.000 2.307 54 V HA -0.285 3.834 4.120 -0.001 0.000 0.245 54 V C 2.508 178.483 176.094 -0.199 0.000 1.045 54 V CA 1.966 64.165 62.300 -0.169 0.000 1.024 54 V CB -0.135 31.604 31.823 -0.140 0.000 0.651 54 V HN 0.501 nan 8.190 nan 0.000 0.449 55 Q N 0.181 119.904 119.800 -0.128 0.000 2.124 55 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 55 Q C 2.250 178.185 176.000 -0.109 0.000 0.977 55 Q CA 1.689 57.428 55.803 -0.106 0.000 0.850 55 Q CB -0.257 28.446 28.738 -0.059 0.000 0.901 55 Q HN 0.358 nan 8.270 nan 0.000 0.429 56 R N -0.526 119.912 120.500 -0.104 0.000 2.096 56 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 56 R C 2.232 178.468 176.300 -0.105 0.000 1.127 56 R CA 1.243 57.282 56.100 -0.101 0.000 0.968 56 R CB -0.925 29.310 30.300 -0.109 0.000 0.861 56 R HN 0.273 nan 8.270 nan 0.000 0.440 57 V N 1.238 121.076 119.914 -0.127 0.000 2.379 57 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 57 V C 2.372 178.320 176.094 -0.243 0.000 1.044 57 V CA 1.342 63.564 62.300 -0.129 0.000 1.036 57 V CB -0.401 31.283 31.823 -0.231 0.000 0.664 57 V HN 0.152 nan 8.190 nan 0.000 0.453 58 I N 0.596 120.970 120.570 -0.327 0.000 2.226 58 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 58 I C 2.361 178.467 176.117 -0.020 0.000 1.100 58 I CA 2.111 63.249 61.300 -0.271 0.000 1.374 58 I CB -0.489 37.356 38.000 -0.258 0.000 1.057 58 I HN 0.360 nan 8.210 nan 0.000 0.413 59 D N 1.315 121.697 120.400 -0.030 0.000 2.123 59 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 59 D C 2.130 178.454 176.300 0.040 0.000 0.992 59 D CA 1.452 55.457 54.000 0.008 0.000 0.833 59 D CB -0.014 40.771 40.800 -0.026 0.000 0.954 59 D HN 0.305 nan 8.370 nan 0.000 0.455 60 I N -0.602 119.989 120.570 0.035 0.000 2.286 60 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 60 I C 1.699 177.941 176.117 0.208 0.000 1.104 60 I CA 0.422 61.741 61.300 0.032 0.000 1.397 60 I CB -0.236 37.666 38.000 -0.163 0.000 1.072 60 I HN 0.008 nan 8.210 nan 0.000 0.417 61 F N 1.165 121.138 119.950 0.039 0.000 2.186 61 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 61 F C 1.385 177.246 175.800 0.102 0.000 1.090 61 F CA 0.784 58.853 58.000 0.115 0.000 1.307 61 F CB -0.813 38.289 39.000 0.169 0.000 1.019 61 F HN 0.071 nan 8.300 nan 0.000 0.489 62 D N -0.092 120.472 120.400 0.273 0.000 2.541 62 D HA -0.004 4.636 4.640 -0.001 0.000 0.231 62 D C 1.212 177.577 176.300 0.108 0.000 1.163 62 D CA 0.400 54.508 54.000 0.179 0.000 1.077 62 D CB 0.094 40.979 40.800 0.141 0.000 1.110 62 D HN 0.040 nan 8.370 nan 0.000 0.499 63 T N 1.662 116.270 114.554 0.090 0.000 2.746 63 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 63 T C 1.139 175.862 174.700 0.038 0.000 1.039 63 T CA 1.694 63.821 62.100 0.044 0.000 1.142 63 T CB -0.198 68.683 68.868 0.021 0.000 0.866 63 T HN 0.625 nan 8.240 nan 0.000 0.444 64 D N 0.034 120.464 120.400 0.049 0.000 2.340 64 D HA 0.246 4.886 4.640 -0.001 0.000 0.220 64 D C 1.310 177.636 176.300 0.042 0.000 1.039 64 D CA 0.573 54.597 54.000 0.040 0.000 0.866 64 D CB -0.685 40.140 40.800 0.042 0.000 0.913 64 D HN 0.364 nan 8.370 nan 0.000 0.523 65 G N 1.669 110.500 108.800 0.050 0.000 2.221 65 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.265 65 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.265 65 G C 0.773 175.703 174.900 0.049 0.000 1.041 65 G CA 0.474 45.602 45.100 0.046 0.000 0.807 65 G HN 0.603 nan 8.290 nan 0.000 0.502 66 N N 0.230 118.966 118.700 0.060 0.000 2.383 66 N HA 0.309 5.048 4.740 -0.001 0.000 0.192 66 N C 1.754 177.301 175.510 0.062 0.000 1.141 66 N CA 0.990 54.074 53.050 0.057 0.000 0.851 66 N CB -0.224 38.300 38.487 0.062 0.000 0.976 66 N HN 1.591 nan 8.380 nan 0.000 0.465 67 G N -0.493 108.348 108.800 0.069 0.000 2.253 67 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.251 67 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.251 67 G C -0.049 174.911 174.900 0.099 0.000 0.998 67 G CA 0.478 45.620 45.100 0.071 0.000 0.621 67 G HN 0.526 nan 8.290 nan 0.000 0.524 68 E N -1.184 119.086 120.200 0.116 0.000 2.334 68 E HA 0.674 5.024 4.350 -0.001 0.000 0.256 68 E C -0.866 175.861 176.600 0.212 0.000 0.958 68 E CA -0.880 55.611 56.400 0.153 0.000 0.821 68 E CB 2.566 32.336 29.700 0.118 0.000 1.269 68 E HN 0.135 nan 8.360 nan 0.000 0.413 69 V N 2.686 122.767 119.914 0.279 0.000 2.376 69 V HA 0.111 4.231 4.120 -0.001 0.000 0.287 69 V C -0.597 175.742 176.094 0.410 0.000 1.015 69 V CA -0.738 61.788 62.300 0.376 0.000 0.834 69 V CB 1.076 33.239 31.823 0.565 0.000 1.001 69 V HN 0.671 nan 8.190 nan 0.000 0.428 70 D N 2.912 123.508 120.400 0.327 0.000 2.433 70 D HA 0.094 4.733 4.640 -0.001 0.000 0.255 70 D C 1.067 177.500 176.300 0.222 0.000 1.226 70 D CA -0.590 53.592 54.000 0.302 0.000 1.015 70 D CB 0.669 41.571 40.800 0.170 0.000 1.091 70 D HN 0.234 nan 8.370 nan 0.000 0.527 71 F N 0.281 120.007 119.950 -0.373 0.000 2.134 71 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 71 F C 2.146 177.863 175.800 -0.139 0.000 1.097 71 F CA 1.649 59.237 58.000 -0.687 0.000 1.264 71 F CB -0.325 38.136 39.000 -0.898 0.000 1.001 71 F HN 0.321 nan 8.300 nan 0.000 0.479 72 K N 0.926 121.218 120.400 -0.180 0.000 2.026 72 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 72 K C 1.932 178.437 176.600 -0.158 0.000 1.048 72 K CA 2.115 58.269 56.287 -0.223 0.000 0.929 72 K CB -0.538 31.912 32.500 -0.083 0.000 0.713 72 K HN 0.450 nan 8.250 nan 0.000 0.439 73 E N -0.908 119.281 120.200 -0.018 0.000 2.110 73 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 73 E C 1.826 178.455 176.600 0.048 0.000 0.988 73 E CA 1.028 57.442 56.400 0.025 0.000 0.804 73 E CB -0.292 29.494 29.700 0.144 0.000 0.745 73 E HN 0.287 nan 8.360 nan 0.000 0.458 74 F N 1.690 121.652 119.950 0.019 0.000 2.134 74 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 74 F C 1.913 177.669 175.800 -0.073 0.000 1.097 74 F CA 1.099 59.195 58.000 0.160 0.000 1.264 74 F CB -0.024 39.151 39.000 0.293 0.000 1.001 74 F HN -0.065 nan 8.300 nan 0.000 0.479 75 I N 0.531 120.917 120.570 -0.305 0.000 2.202 75 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 75 I C 2.237 178.161 176.117 -0.322 0.000 1.091 75 I CA 1.370 62.422 61.300 -0.413 0.000 1.368 75 I CB -1.607 36.091 38.000 -0.503 0.000 1.058 75 I HN 0.266 nan 8.210 nan 0.000 0.410 76 E N 0.774 120.806 120.200 -0.280 0.000 2.150 76 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 76 E C 2.309 178.710 176.600 -0.332 0.000 0.985 76 E CA 1.070 57.325 56.400 -0.241 0.000 0.814 76 E CB -0.288 29.302 29.700 -0.184 0.000 0.752 76 E HN 0.567 nan 8.360 nan 0.000 0.466 77 G N 1.310 109.742 108.800 -0.613 0.000 2.414 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.215 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.215 77 G C 1.773 176.345 174.900 -0.547 0.000 1.188 77 G CA 0.679 45.040 45.100 -1.233 0.000 0.783 77 G HN 0.120 nan 8.290 nan 0.000 0.537 78 V N 2.159 121.844 119.914 -0.382 0.000 2.392 78 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 78 V C 3.237 179.301 176.094 -0.050 0.000 1.059 78 V CA 2.300 64.493 62.300 -0.177 0.000 1.051 78 V CB -0.631 30.993 31.823 -0.333 0.000 0.658 78 V HN 0.620 nan 8.190 nan 0.000 0.455 79 S N -0.313 115.323 115.700 -0.106 0.000 2.442 79 S HA -0.239 4.231 4.470 -0.001 0.000 0.236 79 S C 1.820 176.416 174.600 -0.007 0.000 1.007 79 S CA 1.015 59.181 58.200 -0.057 0.000 0.965 79 S CB -0.381 62.763 63.200 -0.094 0.000 0.773 79 S HN 0.626 nan 8.310 nan 0.000 0.504 80 Q N 0.339 120.162 119.800 0.039 0.000 2.224 80 Q HA 0.095 4.435 4.340 -0.001 0.000 0.203 80 Q C -0.179 175.728 176.000 -0.154 0.000 0.970 80 Q CA 0.755 56.541 55.803 -0.028 0.000 0.865 80 Q CB -0.396 28.356 28.738 0.023 0.000 0.922 80 Q HN 0.713 nan 8.270 nan 0.000 0.445 81 F N 0.664 120.524 119.950 -0.151 0.000 2.395 81 F HA 0.371 4.898 4.527 -0.001 0.000 0.347 81 F C 0.338 176.091 175.800 -0.078 0.000 1.157 81 F CA -0.560 57.366 58.000 -0.124 0.000 1.272 81 F CB 0.603 39.513 39.000 -0.150 0.000 1.607 81 F HN -0.275 nan 8.300 nan 0.000 0.571 82 S N 0.028 115.758 115.700 0.049 0.000 2.627 82 S HA 0.503 4.973 4.470 -0.001 0.000 0.283 82 S C 0.730 175.336 174.600 0.011 0.000 1.127 82 S CA -0.602 57.616 58.200 0.030 0.000 0.863 82 S CB 1.514 64.718 63.200 0.007 0.000 1.121 82 S HN 0.251 nan 8.310 nan 0.000 0.479 83 V N 1.755 121.677 119.914 0.013 0.000 3.380 83 V HA 0.187 4.307 4.120 -0.001 0.000 0.268 83 V C 1.483 177.575 176.094 -0.003 0.000 1.168 83 V CA 1.144 63.450 62.300 0.010 0.000 1.156 83 V CB -0.993 30.839 31.823 0.014 0.000 0.785 83 V HN 0.764 nan 8.190 nan 0.000 0.487 84 K N 1.582 121.976 120.400 -0.009 0.000 2.166 84 K HA 0.265 4.585 4.320 -0.001 0.000 0.201 84 K C 1.486 178.068 176.600 -0.029 0.000 1.052 84 K CA 0.655 56.932 56.287 -0.017 0.000 0.969 84 K CB -0.224 32.265 32.500 -0.018 0.000 0.761 84 K HN 0.590 nan 8.250 nan 0.000 0.459 85 G N 2.175 110.953 108.800 -0.036 0.000 2.684 85 G HA2 0.062 4.022 3.960 -0.001 0.000 0.255 85 G HA3 0.062 4.022 3.960 -0.001 0.000 0.255 85 G C -0.403 174.458 174.900 -0.064 0.000 1.219 85 G CA -0.352 44.716 45.100 -0.053 0.000 0.901 85 G HN 0.254 nan 8.290 nan 0.000 0.548 86 D N -1.661 118.690 120.400 -0.083 0.000 2.687 86 D HA 0.176 4.815 4.640 -0.001 0.000 0.264 86 D C 1.071 177.267 176.300 -0.174 0.000 1.091 86 D CA -0.893 53.033 54.000 -0.123 0.000 1.123 86 D CB 1.386 42.127 40.800 -0.099 0.000 1.407 86 D HN 0.385 nan 8.370 nan 0.000 0.591 87 K N 0.035 120.246 120.400 -0.315 0.000 2.074 87 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 87 K C 1.683 178.240 176.600 -0.071 0.000 1.048 87 K CA 1.829 57.878 56.287 -0.397 0.000 0.926 87 K CB -0.023 32.183 32.500 -0.490 0.000 0.713 87 K HN 0.515 nan 8.250 nan 0.000 0.444 88 E N 0.596 120.780 120.200 -0.027 0.000 2.007 88 E HA -0.324 4.026 4.350 -0.001 0.000 0.203 88 E C 2.200 178.851 176.600 0.085 0.000 1.020 88 E CA 2.348 58.793 56.400 0.074 0.000 0.845 88 E CB -0.177 29.538 29.700 0.026 0.000 0.779 88 E HN 0.591 nan 8.360 nan 0.000 0.466 89 Q N -0.012 119.789 119.800 0.002 0.000 2.181 89 Q HA -0.186 4.154 4.340 -0.001 0.000 0.205 89 Q C 1.994 178.009 176.000 0.024 0.000 0.980 89 Q CA 1.205 57.002 55.803 -0.011 0.000 0.862 89 Q CB -0.131 28.580 28.738 -0.045 0.000 0.905 89 Q HN 0.040 nan 8.270 nan 0.000 0.429 90 K N 1.168 121.565 120.400 -0.004 0.000 2.032 90 K HA -0.072 4.247 4.320 -0.001 0.000 0.209 90 K C 2.155 178.855 176.600 0.168 0.000 1.048 90 K CA 1.184 57.458 56.287 -0.022 0.000 0.927 90 K CB -0.375 32.129 32.500 0.007 0.000 0.712 90 K HN 0.342 nan 8.250 nan 0.000 0.441 91 L N 0.488 121.878 121.223 0.279 0.000 2.093 91 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 91 L C 2.609 179.851 176.870 0.619 0.000 1.085 91 L CA 0.987 56.123 54.840 0.494 0.000 0.755 91 L CB -0.328 42.031 42.059 0.501 0.000 0.904 91 L HN 0.167 nan 8.230 nan 0.000 0.435 92 R N -0.713 120.028 120.500 0.401 0.000 2.096 92 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 92 R C 2.262 178.676 176.300 0.189 0.000 1.127 92 R CA 1.576 57.741 56.100 0.107 0.000 0.968 92 R CB -0.460 29.695 30.300 -0.243 0.000 0.861 92 R HN 0.187 nan 8.270 nan 0.000 0.440 93 F N 1.388 121.383 119.950 0.075 0.000 2.186 93 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 93 F C 2.297 178.175 175.800 0.130 0.000 1.090 93 F CA 1.159 59.203 58.000 0.073 0.000 1.307 93 F CB -0.304 38.679 39.000 -0.027 0.000 1.019 93 F HN -0.019 nan 8.300 nan 0.000 0.489 94 A N 0.001 123.088 122.820 0.446 0.000 1.877 94 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 94 A C 2.172 179.891 177.584 0.225 0.000 1.186 94 A CA 1.679 53.960 52.037 0.406 0.000 0.620 94 A CB -1.679 17.656 19.000 0.559 0.000 0.822 94 A HN 0.514 nan 8.150 nan 0.000 0.443 95 F N 0.735 120.669 119.950 -0.026 0.000 2.126 95 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 95 F C 2.346 178.048 175.800 -0.163 0.000 1.096 95 F CA 1.999 59.766 58.000 -0.389 0.000 1.255 95 F CB -0.155 38.736 39.000 -0.182 0.000 0.997 95 F HN 0.121 nan 8.300 nan 0.000 0.479 96 R N 0.015 120.517 120.500 0.004 0.000 2.193 96 R HA -0.139 4.200 4.340 -0.001 0.000 0.229 96 R C 2.093 178.239 176.300 -0.256 0.000 1.110 96 R CA 1.093 57.108 56.100 -0.142 0.000 0.988 96 R CB -0.311 29.859 30.300 -0.216 0.000 0.871 96 R HN 0.336 nan 8.270 nan 0.000 0.458 97 I N -0.182 120.219 120.570 -0.281 0.000 2.226 97 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 97 I C 1.753 177.635 176.117 -0.391 0.000 1.100 97 I CA 1.720 62.815 61.300 -0.342 0.000 1.374 97 I CB -0.900 36.857 38.000 -0.405 0.000 1.057 97 I HN 0.134 nan 8.210 nan 0.000 0.413 98 Y N 0.489 120.629 120.300 -0.266 0.000 2.286 98 Y HA -0.079 4.470 4.550 -0.001 0.000 0.293 98 Y C 1.227 176.944 175.900 -0.306 0.000 1.124 98 Y CA 0.221 58.159 58.100 -0.271 0.000 1.178 98 Y CB -0.466 37.791 38.460 -0.338 0.000 1.010 98 Y HN 0.089 nan 8.280 nan 0.000 0.536 99 D N 0.405 120.621 120.400 -0.306 0.000 2.455 99 D HA 0.039 4.679 4.640 -0.001 0.000 0.234 99 D C 0.922 177.150 176.300 -0.120 0.000 1.224 99 D CA 0.270 54.114 54.000 -0.260 0.000 0.999 99 D CB 0.047 40.622 40.800 -0.375 0.000 1.072 99 D HN 0.234 nan 8.370 nan 0.000 0.514 100 M N 1.361 120.920 119.600 -0.068 0.000 2.099 100 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 100 M C 1.297 177.586 176.300 -0.019 0.000 1.067 100 M CA 1.253 56.528 55.300 -0.042 0.000 1.124 100 M CB -0.139 32.449 32.600 -0.019 0.000 1.353 100 M HN 0.291 nan 8.290 nan 0.000 0.410 101 D N -0.091 120.311 120.400 0.003 0.000 2.349 101 D HA -0.046 4.594 4.640 -0.001 0.000 0.224 101 D C 0.011 176.325 176.300 0.023 0.000 1.029 101 D CA 0.324 54.334 54.000 0.017 0.000 0.879 101 D CB -0.378 40.440 40.800 0.031 0.000 0.906 101 D HN 0.303 nan 8.370 nan 0.000 0.528 102 K N -0.321 120.090 120.400 0.018 0.000 3.129 102 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 102 K C -0.385 176.244 176.600 0.047 0.000 1.123 102 K CA 0.985 57.287 56.287 0.025 0.000 0.800 102 K CB -1.818 30.684 32.500 0.004 0.000 1.238 102 K HN 0.490 nan 8.250 nan 0.000 0.492 103 D N -0.442 120.009 120.400 0.086 0.000 2.325 103 D HA 0.168 4.808 4.640 -0.001 0.000 0.225 103 D C 1.112 177.452 176.300 0.067 0.000 1.096 103 D CA 0.483 54.549 54.000 0.111 0.000 0.844 103 D CB 0.351 41.258 40.800 0.178 0.000 0.925 103 D HN 0.399 nan 8.370 nan 0.000 0.513 104 G N -0.896 107.926 108.800 0.037 0.000 2.143 104 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 104 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 104 G C -0.429 174.313 174.900 -0.263 0.000 0.981 104 G CA 0.307 45.319 45.100 -0.147 0.000 0.665 104 G HN 0.386 nan 8.290 nan 0.000 0.528 105 Y N -1.156 119.342 120.300 0.330 0.000 2.581 105 Y HA 0.695 5.245 4.550 -0.001 0.000 0.345 105 Y C 0.324 176.306 175.900 0.136 0.000 1.036 105 Y CA -1.352 56.928 58.100 0.299 0.000 1.042 105 Y CB 1.507 40.059 38.460 0.153 0.000 1.289 105 Y HN 0.059 nan 8.280 nan 0.000 0.471 106 I N 2.540 123.254 120.570 0.239 0.000 2.359 106 I HA 0.302 4.472 4.170 -0.001 0.000 0.284 106 I C -0.153 176.011 176.117 0.080 0.000 1.018 106 I CA -0.537 60.770 61.300 0.012 0.000 1.173 106 I CB 1.045 38.958 38.000 -0.145 0.000 1.326 106 I HN 0.656 nan 8.210 nan 0.000 0.462 107 S N 4.272 120.013 115.700 0.068 0.000 2.645 107 S HA 0.165 4.634 4.470 -0.001 0.000 0.266 107 S C 1.052 175.683 174.600 0.051 0.000 1.258 107 S CA -0.607 57.627 58.200 0.056 0.000 0.990 107 S CB 1.409 64.635 63.200 0.043 0.000 0.967 107 S HN 0.681 nan 8.310 nan 0.000 0.556 108 N N 1.465 120.192 118.700 0.044 0.000 2.069 108 N HA -0.123 4.617 4.740 -0.001 0.000 0.191 108 N C 1.819 177.379 175.510 0.084 0.000 1.031 108 N CA 1.988 55.072 53.050 0.056 0.000 0.852 108 N CB -1.283 37.224 38.487 0.033 0.000 1.018 108 N HN 0.838 nan 8.380 nan 0.000 0.423 109 G N 0.672 109.501 108.800 0.048 0.000 2.418 109 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 109 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 109 G C 1.488 176.459 174.900 0.118 0.000 1.158 109 G CA 0.619 45.749 45.100 0.049 0.000 0.771 109 G HN 0.480 nan 8.290 nan 0.000 0.545 110 E N -0.272 119.980 120.200 0.086 0.000 2.077 110 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 110 E C 2.379 179.055 176.600 0.126 0.000 0.989 110 E CA 0.743 57.194 56.400 0.086 0.000 0.800 110 E CB -0.177 29.549 29.700 0.044 0.000 0.746 110 E HN 0.341 nan 8.360 nan 0.000 0.452 111 L N 0.495 121.797 121.223 0.131 0.000 2.093 111 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 111 L C 2.037 179.009 176.870 0.169 0.000 1.085 111 L CA 1.424 56.351 54.840 0.146 0.000 0.755 111 L CB -0.512 41.593 42.059 0.077 0.000 0.904 111 L HN 0.044 nan 8.230 nan 0.000 0.435 112 F N 0.180 120.155 119.950 0.042 0.000 2.075 112 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 112 F C 2.479 178.300 175.800 0.035 0.000 1.113 112 F CA 1.963 59.984 58.000 0.035 0.000 1.218 112 F CB -0.375 38.638 39.000 0.022 0.000 0.984 112 F HN 0.187 nan 8.300 nan 0.000 0.472 113 Q N -0.263 119.762 119.800 0.375 0.000 2.061 113 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 113 Q C 2.290 178.336 176.000 0.077 0.000 0.984 113 Q CA 2.159 58.101 55.803 0.231 0.000 0.846 113 Q CB -0.568 28.272 28.738 0.171 0.000 0.902 113 Q HN 0.354 nan 8.270 nan 0.000 0.421 114 V N 0.949 120.904 119.914 0.068 0.000 2.407 114 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 114 V C 2.156 178.252 176.094 0.003 0.000 1.055 114 V CA 1.447 63.758 62.300 0.018 0.000 1.049 114 V CB -0.438 31.401 31.823 0.025 0.000 0.662 114 V HN 0.337 nan 8.190 nan 0.000 0.455 115 L N -0.303 120.925 121.223 0.009 0.000 2.093 115 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 115 L C 2.587 179.386 176.870 -0.119 0.000 1.085 115 L CA 1.403 56.219 54.840 -0.040 0.000 0.755 115 L CB -0.402 41.611 42.059 -0.078 0.000 0.904 115 L HN 0.262 nan 8.230 nan 0.000 0.435 116 K N 0.252 120.540 120.400 -0.187 0.000 2.103 116 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 116 K C 2.007 178.563 176.600 -0.074 0.000 1.048 116 K CA 1.668 57.848 56.287 -0.178 0.000 0.930 116 K CB -0.164 32.252 32.500 -0.139 0.000 0.716 116 K HN 0.144 nan 8.250 nan 0.000 0.444 117 M N -0.730 118.843 119.600 -0.045 0.000 2.086 117 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 117 M C 2.147 178.427 176.300 -0.033 0.000 1.067 117 M CA 1.875 57.156 55.300 -0.031 0.000 1.116 117 M CB -0.180 32.401 32.600 -0.032 0.000 1.348 117 M HN 0.175 nan 8.290 nan 0.000 0.407 118 M N -1.323 118.256 119.600 -0.035 0.000 2.287 118 M HA -0.086 4.394 4.480 -0.001 0.000 0.266 118 M C 1.923 178.207 176.300 -0.026 0.000 1.079 118 M CA 0.887 56.171 55.300 -0.025 0.000 1.146 118 M CB -0.067 32.525 32.600 -0.013 0.000 1.374 118 M HN 0.077 nan 8.290 nan 0.000 0.435 119 V N 0.031 119.919 119.914 -0.042 0.000 2.951 119 V HA 0.105 4.224 4.120 -0.001 0.000 0.255 119 V C 1.561 177.630 176.094 -0.042 0.000 1.088 119 V CA 1.111 63.384 62.300 -0.045 0.000 1.109 119 V CB -1.063 30.718 31.823 -0.069 0.000 0.724 119 V HN 0.750 nan 8.190 nan 0.000 0.471 120 G N 0.894 109.667 108.800 -0.044 0.000 2.574 120 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.286 120 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.286 120 G C 0.612 175.494 174.900 -0.030 0.000 1.212 120 G CA 0.649 45.732 45.100 -0.029 0.000 0.979 120 G HN 0.446 nan 8.290 nan 0.000 0.557 121 N N 1.106 119.796 118.700 -0.016 0.000 2.268 121 N HA 0.047 4.786 4.740 -0.001 0.000 0.204 121 N C 1.444 176.947 175.510 -0.011 0.000 1.124 121 N CA 0.204 53.248 53.050 -0.009 0.000 0.838 121 N CB -0.221 38.267 38.487 0.001 0.000 0.994 121 N HN 0.407 nan 8.380 nan 0.000 0.489 122 N N 0.262 118.951 118.700 -0.018 0.000 2.520 122 N HA 0.000 4.740 4.740 -0.001 0.000 0.185 122 N C -0.285 175.215 175.510 -0.017 0.000 1.068 122 N CA 0.742 53.783 53.050 -0.015 0.000 0.911 122 N CB 0.480 38.957 38.487 -0.016 0.000 0.961 122 N HN 0.341 nan 8.380 nan 0.000 0.446 123 L N 0.715 121.923 121.223 -0.026 0.000 2.401 123 L HA 0.330 4.669 4.340 -0.001 0.000 0.266 123 L C -0.010 176.853 176.870 -0.012 0.000 0.991 123 L CA -0.805 54.021 54.840 -0.024 0.000 0.818 123 L CB 2.565 44.596 42.059 -0.048 0.000 1.321 123 L HN -0.230 nan 8.230 nan 0.000 0.413 124 K N 0.968 121.374 120.400 0.009 0.000 2.180 124 K HA 0.088 4.408 4.320 -0.001 0.000 0.251 124 K C 0.097 176.736 176.600 0.065 0.000 1.014 124 K CA -0.726 55.582 56.287 0.034 0.000 0.913 124 K CB 0.874 33.394 32.500 0.034 0.000 1.008 124 K HN 0.470 nan 8.250 nan 0.000 0.490 125 D N 0.860 121.329 120.400 0.116 0.000 2.104 125 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 125 D C 1.935 178.372 176.300 0.227 0.000 0.994 125 D CA 2.104 56.249 54.000 0.241 0.000 0.830 125 D CB -0.438 40.500 40.800 0.229 0.000 0.959 125 D HN 0.759 nan 8.370 nan 0.000 0.452 126 T N -1.035 113.595 114.554 0.127 0.000 2.788 126 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 126 T C 1.915 176.669 174.700 0.090 0.000 1.044 126 T CA 1.109 63.268 62.100 0.097 0.000 1.139 126 T CB -0.317 68.585 68.868 0.057 0.000 0.867 126 T HN 0.207 nan 8.240 nan 0.000 0.454 127 Q N 0.372 120.214 119.800 0.069 0.000 2.046 127 Q HA 0.077 4.416 4.340 -0.001 0.000 0.200 127 Q C 2.368 178.393 176.000 0.042 0.000 0.975 127 Q CA 1.233 57.062 55.803 0.043 0.000 0.836 127 Q CB -0.371 28.380 28.738 0.022 0.000 0.896 127 Q HN 0.408 nan 8.270 nan 0.000 0.428 128 L N 0.988 122.232 121.223 0.034 0.000 2.093 128 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 128 L C 2.305 179.231 176.870 0.092 0.000 1.085 128 L CA 1.846 56.664 54.840 -0.035 0.000 0.755 128 L CB -0.506 41.387 42.059 -0.276 0.000 0.904 128 L HN 0.130 nan 8.230 nan 0.000 0.435 129 Q N -0.386 119.577 119.800 0.272 0.000 2.079 129 Q HA -0.211 4.128 4.340 -0.001 0.000 0.200 129 Q C 2.216 178.305 176.000 0.148 0.000 0.974 129 Q CA 1.933 57.921 55.803 0.309 0.000 0.840 129 Q CB -0.271 28.612 28.738 0.242 0.000 0.898 129 Q HN 0.669 nan 8.270 nan 0.000 0.430 130 Q N -0.112 119.747 119.800 0.099 0.000 2.084 130 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 130 Q C 2.107 178.135 176.000 0.048 0.000 0.978 130 Q CA 1.744 57.583 55.803 0.060 0.000 0.844 130 Q CB -0.367 28.398 28.738 0.044 0.000 0.898 130 Q HN 0.710 nan 8.270 nan 0.000 0.426 131 I N -2.978 117.617 120.570 0.043 0.000 2.928 131 I HA -0.081 4.088 4.170 -0.001 0.000 0.266 131 I C 1.862 177.998 176.117 0.033 0.000 1.234 131 I CA 0.446 61.762 61.300 0.026 0.000 1.483 131 I CB -0.158 37.849 38.000 0.011 0.000 1.097 131 I HN -0.099 nan 8.210 nan 0.000 0.455 132 V N 2.032 121.982 119.914 0.060 0.000 2.407 132 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 132 V C 2.232 178.361 176.094 0.060 0.000 1.041 132 V CA 1.969 64.313 62.300 0.073 0.000 1.040 132 V CB -0.641 31.272 31.823 0.150 0.000 0.671 132 V HN 0.399 nan 8.190 nan 0.000 0.455 133 D N 0.320 120.757 120.400 0.061 0.000 2.097 133 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 133 D C 2.199 178.516 176.300 0.029 0.000 0.989 133 D CA 1.254 55.279 54.000 0.042 0.000 0.827 133 D CB -0.190 40.633 40.800 0.038 0.000 0.966 133 D HN 0.395 nan 8.370 nan 0.000 0.456 134 K N 0.125 120.540 120.400 0.025 0.000 2.148 134 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 134 K C 2.135 178.742 176.600 0.012 0.000 1.050 134 K CA 0.893 57.190 56.287 0.016 0.000 0.942 134 K CB -0.084 32.424 32.500 0.013 0.000 0.724 134 K HN 0.060 nan 8.250 nan 0.000 0.446 135 T N 1.746 116.308 114.554 0.013 0.000 2.777 135 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 135 T C 1.910 176.616 174.700 0.010 0.000 1.040 135 T CA 0.957 63.060 62.100 0.005 0.000 1.141 135 T CB -0.080 68.788 68.868 -0.001 0.000 0.868 135 T HN 0.127 nan 8.240 nan 0.000 0.444 136 I N 0.549 121.132 120.570 0.021 0.000 2.202 136 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 136 I C 2.214 178.346 176.117 0.024 0.000 1.091 136 I CA 1.205 62.522 61.300 0.028 0.000 1.368 136 I CB -0.358 37.663 38.000 0.034 0.000 1.058 136 I HN 0.213 nan 8.210 nan 0.000 0.410 137 I N 0.716 121.297 120.570 0.019 0.000 2.208 137 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 137 I C 2.335 178.458 176.117 0.011 0.000 1.097 137 I CA 1.319 62.628 61.300 0.014 0.000 1.363 137 I CB -0.565 37.442 38.000 0.012 0.000 1.051 137 I HN 0.343 nan 8.210 nan 0.000 0.413 138 N N 0.828 119.533 118.700 0.008 0.000 2.142 138 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 138 N C 1.736 177.248 175.510 0.002 0.000 1.023 138 N CA 1.699 54.750 53.050 0.002 0.000 0.852 138 N CB 0.030 38.514 38.487 -0.004 0.000 0.998 138 N HN 0.357 nan 8.380 nan 0.000 0.424 139 A N -0.274 122.551 122.820 0.009 0.000 2.095 139 A HA 0.008 4.328 4.320 -0.001 0.000 0.212 139 A C 0.608 178.212 177.584 0.032 0.000 1.162 139 A CA 0.023 52.069 52.037 0.014 0.000 0.753 139 A CB -0.002 19.009 19.000 0.019 0.000 0.840 139 A HN 0.139 nan 8.150 nan 0.000 0.468 140 D N 0.605 121.026 120.400 0.035 0.000 2.489 140 D HA 0.105 4.745 4.640 -0.001 0.000 0.237 140 D C 0.944 177.263 176.300 0.032 0.000 1.212 140 D CA 0.071 54.097 54.000 0.043 0.000 1.058 140 D CB 0.308 41.130 40.800 0.037 0.000 1.098 140 D HN 0.006 nan 8.370 nan 0.000 0.509 141 K N 1.740 122.160 120.400 0.034 0.000 2.365 141 K HA -0.065 4.254 4.320 -0.001 0.000 0.199 141 K C 0.840 177.455 176.600 0.025 0.000 1.045 141 K CA 0.600 56.901 56.287 0.024 0.000 0.962 141 K CB 0.136 32.648 32.500 0.021 0.000 0.759 141 K HN 0.550 nan 8.250 nan 0.000 0.469 142 D N -1.246 119.173 120.400 0.032 0.000 2.398 142 D HA 0.062 4.702 4.640 -0.001 0.000 0.210 142 D C 0.975 177.284 176.300 0.015 0.000 1.094 142 D CA 0.504 54.520 54.000 0.026 0.000 0.839 142 D CB 0.067 40.889 40.800 0.037 0.000 0.963 142 D HN 0.102 nan 8.370 nan 0.000 0.506 143 G N 2.058 110.867 108.800 0.015 0.000 2.176 143 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.252 143 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.252 143 G C 0.412 175.309 174.900 -0.004 0.000 1.024 143 G CA 0.556 45.659 45.100 0.006 0.000 0.755 143 G HN 0.556 nan 8.290 nan 0.000 0.507 144 D N -0.651 119.743 120.400 -0.010 0.000 2.328 144 D HA 0.362 5.002 4.640 -0.001 0.000 0.221 144 D C 1.803 178.080 176.300 -0.038 0.000 1.072 144 D CA 0.419 54.397 54.000 -0.038 0.000 0.850 144 D CB -0.557 40.198 40.800 -0.075 0.000 0.922 144 D HN 1.506 nan 8.370 nan 0.000 0.516 145 G N 0.826 109.619 108.800 -0.012 0.000 2.162 145 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 145 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 145 G C 0.323 175.228 174.900 0.008 0.000 0.976 145 G CA 0.552 45.650 45.100 -0.004 0.000 0.655 145 G HN 0.776 nan 8.290 nan 0.000 0.533 146 R N -1.405 119.105 120.500 0.017 0.000 2.947 146 R HA 0.863 5.202 4.340 -0.001 0.000 0.253 146 R C -0.914 175.466 176.300 0.132 0.000 1.208 146 R CA -1.239 54.897 56.100 0.059 0.000 1.012 146 R CB 1.089 31.406 30.300 0.029 0.000 1.267 146 R HN 0.102 nan 8.270 nan 0.000 0.473 147 I N 2.159 122.856 120.570 0.212 0.000 2.418 147 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 147 I C 0.215 176.609 176.117 0.462 0.000 1.008 147 I CA -0.560 60.907 61.300 0.278 0.000 1.104 147 I CB 1.406 39.537 38.000 0.218 0.000 1.264 147 I HN 0.855 nan 8.210 nan 0.000 0.438 148 S N 4.794 120.743 115.700 0.415 0.000 2.672 148 S HA 0.351 4.821 4.470 -0.001 0.000 0.276 148 S C 0.970 175.710 174.600 0.233 0.000 1.207 148 S CA -0.461 57.935 58.200 0.327 0.000 1.002 148 S CB 1.357 64.704 63.200 0.245 0.000 0.998 148 S HN 0.494 nan 8.310 nan 0.000 0.542 149 F N 1.460 121.202 119.950 -0.345 0.000 2.120 149 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 149 F C 2.342 178.110 175.800 -0.054 0.000 1.095 149 F CA 2.066 59.731 58.000 -0.558 0.000 1.249 149 F CB -0.485 38.028 39.000 -0.811 0.000 0.995 149 F HN 0.707 nan 8.300 nan 0.000 0.480 150 E N 0.552 120.686 120.200 -0.111 0.000 2.058 150 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 150 E C 2.109 178.646 176.600 -0.104 0.000 0.997 150 E CA 1.937 58.255 56.400 -0.136 0.000 0.801 150 E CB -0.494 29.197 29.700 -0.017 0.000 0.746 150 E HN 0.638 nan 8.360 nan 0.000 0.450 151 E N -0.114 120.093 120.200 0.012 0.000 2.150 151 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 151 E C 1.909 178.538 176.600 0.047 0.000 0.985 151 E CA 0.564 56.988 56.400 0.040 0.000 0.814 151 E CB -0.254 29.506 29.700 0.101 0.000 0.752 151 E HN 0.158 nan 8.360 nan 0.000 0.466 152 F N 1.314 121.230 119.950 -0.056 0.000 2.113 152 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 152 F C 2.081 177.796 175.800 -0.141 0.000 1.103 152 F CA 1.098 59.080 58.000 -0.030 0.000 1.248 152 F CB -0.430 38.676 39.000 0.178 0.000 0.999 152 F HN -0.005 nan 8.300 nan 0.000 0.475 153 C N 0.776 119.881 119.300 -0.325 0.000 2.419 153 C HA -0.063 4.397 4.460 -0.001 0.000 0.281 153 C C 3.125 177.949 174.990 -0.277 0.000 1.336 153 C CA 0.926 59.705 59.018 -0.399 0.000 1.770 153 C CB -2.073 25.397 27.740 -0.451 0.000 1.929 153 C HN 0.627 nan 8.230 nan 0.000 0.509 154 A N 0.317 123.015 122.820 -0.204 0.000 1.930 154 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 154 A C 2.246 179.740 177.584 -0.149 0.000 1.175 154 A CA 1.963 53.917 52.037 -0.138 0.000 0.627 154 A CB -0.444 18.505 19.000 -0.086 0.000 0.815 154 A HN 0.385 nan 8.150 nan 0.000 0.443 155 V N -0.137 119.660 119.914 -0.196 0.000 2.331 155 V HA -0.060 4.059 4.120 -0.001 0.000 0.242 155 V C 1.151 177.103 176.094 -0.237 0.000 1.034 155 V CA 1.514 63.700 62.300 -0.189 0.000 1.027 155 V CB -0.362 31.354 31.823 -0.179 0.000 0.667 155 V HN 0.511 nan 8.190 nan 0.000 0.457 156 V N -1.039 118.638 119.914 -0.395 0.000 2.239 156 V HA 0.893 5.013 4.120 -0.001 0.000 0.267 156 V C 0.633 176.559 176.094 -0.281 0.000 1.056 156 V CA 0.525 62.612 62.300 -0.355 0.000 0.830 156 V CB 0.128 31.657 31.823 -0.491 0.000 1.090 156 V HN 0.218 nan 8.190 nan 0.000 0.459 157 G N 2.917 111.618 108.800 -0.164 0.000 2.512 157 G HA2 0.261 4.221 3.960 -0.001 0.000 0.193 157 G HA3 0.261 4.221 3.960 -0.001 0.000 0.193 157 G C 1.039 175.914 174.900 -0.041 0.000 1.278 157 G CA 0.573 45.618 45.100 -0.091 0.000 0.722 157 G HN 0.874 nan 8.290 nan 0.000 0.925 158 G N 0.923 109.689 108.800 -0.057 0.000 2.920 158 G HA2 0.211 4.171 3.960 -0.001 0.000 0.208 158 G HA3 0.211 4.171 3.960 -0.001 0.000 0.208 158 G C 1.454 176.324 174.900 -0.049 0.000 1.159 158 G CA 0.384 45.461 45.100 -0.039 0.000 0.784 158 G HN 0.270 nan 8.290 nan 0.000 0.535 159 L N 0.272 121.455 121.223 -0.067 0.000 2.156 159 L HA 0.167 4.506 4.340 -0.001 0.000 0.208 159 L C 0.768 177.567 176.870 -0.118 0.000 1.095 159 L CA 0.622 55.417 54.840 -0.076 0.000 0.770 159 L CB -0.266 41.751 42.059 -0.070 0.000 0.914 159 L HN 0.089 nan 8.230 nan 0.000 0.439 160 D N -1.172 119.124 120.400 -0.173 0.000 2.775 160 D HA -0.178 4.462 4.640 -0.001 0.000 0.235 160 D C 1.133 177.124 176.300 -0.516 0.000 1.120 160 D CA 0.333 54.066 54.000 -0.447 0.000 0.708 160 D CB -1.073 39.554 40.800 -0.289 0.000 1.084 160 D HN 0.098 nan 8.370 nan 0.000 0.434 161 I N 0.049 120.445 120.570 -0.290 0.000 2.493 161 I HA -0.215 3.954 4.170 -0.001 0.000 0.254 161 I C 2.451 178.493 176.117 -0.124 0.000 1.160 161 I CA 1.543 62.761 61.300 -0.137 0.000 1.445 161 I CB -1.032 36.968 38.000 -0.000 0.000 1.086 161 I HN 0.390 nan 8.210 nan 0.000 0.433 162 H N 1.192 120.278 119.070 0.027 0.000 2.457 162 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 162 H C 1.823 177.148 175.328 -0.006 0.000 1.092 162 H CA 1.183 57.234 56.048 0.004 0.000 1.309 162 H CB -0.855 28.911 29.762 0.007 0.000 1.382 162 H HN 0.245 nan 8.280 nan 0.000 0.535 163 K N 0.571 120.920 120.400 -0.085 0.000 2.211 163 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 163 K C 1.537 178.154 176.600 0.028 0.000 1.050 163 K CA 1.322 57.635 56.287 0.043 0.000 0.945 163 K CB 0.081 32.548 32.500 -0.055 0.000 0.732 163 K HN 0.377 nan 8.250 nan 0.000 0.451 164 K N 0.064 120.465 120.400 0.003 0.000 2.393 164 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 164 K C 0.452 177.090 176.600 0.063 0.000 1.026 164 K CA 0.119 56.422 56.287 0.028 0.000 1.064 164 K CB 0.382 32.891 32.500 0.016 0.000 0.833 164 K HN 0.077 nan 8.250 nan 0.000 0.521 165 M N 2.278 121.917 119.600 0.066 0.000 3.396 165 M HA 0.157 4.636 4.480 -0.001 0.000 0.255 165 M C -1.110 175.256 176.300 0.110 0.000 1.398 165 M CA -0.092 55.264 55.300 0.093 0.000 1.554 165 M CB 0.366 32.935 32.600 -0.052 0.000 1.070 165 M HN -0.245 nan 8.290 nan 0.000 0.587 166 V N 1.288 121.294 119.914 0.153 0.000 2.808 166 V HA 0.706 4.826 4.120 -0.001 0.000 0.308 166 V C -0.278 175.889 176.094 0.123 0.000 1.099 166 V CA -0.897 61.483 62.300 0.134 0.000 0.920 166 V CB 2.472 34.340 31.823 0.075 0.000 1.014 166 V HN 0.442 nan 8.190 nan 0.000 0.425 167 V N 0.000 119.981 119.914 0.111 0.000 2.409 167 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 167 V CA 0.000 62.331 62.300 0.052 0.000 1.235 167 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556