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 2p9k_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDEX XXXXXXAGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.475 177.584 -0.182 0.000 1.274 9 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 9 A CB 0.000 19.133 19.000 0.222 0.000 0.831 10 R N -0.292 120.205 120.500 -0.005 0.000 2.096 10 R HA -0.104 4.236 4.340 0.000 0.000 0.235 10 R C 1.853 178.165 176.300 0.019 0.000 1.127 10 R CA 2.504 58.611 56.100 0.012 0.000 0.968 10 R CB -0.717 29.631 30.300 0.080 0.000 0.861 10 R HN 0.844 nan 8.270 nan 0.000 0.440 11 F N -0.405 119.551 119.950 0.010 0.000 2.408 11 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 11 F C 1.684 177.495 175.800 0.019 0.000 1.090 11 F CA 0.565 58.573 58.000 0.013 0.000 1.427 11 F CB -0.322 38.684 39.000 0.010 0.000 1.070 11 F HN -0.159 nan 8.300 nan 0.000 0.549 12 R N 0.803 120.973 120.500 -0.550 0.000 2.275 12 R HA 0.072 4.412 4.340 0.000 0.000 0.199 12 R C 1.751 177.959 176.300 -0.152 0.000 0.989 12 R CA 0.380 56.262 56.100 -0.364 0.000 1.016 12 R CB -0.197 29.810 30.300 -0.487 0.000 0.918 12 R HN 0.331 nan 8.270 nan 0.000 0.473 13 K N 0.510 120.845 120.400 -0.107 0.000 2.283 13 K HA -0.006 4.314 4.320 0.000 0.000 0.202 13 K C 0.605 177.204 176.600 -0.001 0.000 1.048 13 K CA 0.551 56.811 56.287 -0.046 0.000 0.948 13 K CB 0.276 32.759 32.500 -0.027 0.000 0.742 13 K HN -0.026 nan 8.250 nan 0.000 0.458 14 V N 2.569 122.499 119.914 0.027 0.000 2.364 14 V HA 0.056 4.176 4.120 0.000 0.000 0.272 14 V C -0.983 175.161 176.094 0.084 0.000 1.036 14 V CA -0.675 61.671 62.300 0.077 0.000 0.880 14 V CB 1.067 32.959 31.823 0.114 0.000 0.991 14 V HN 0.095 nan 8.190 nan 0.000 0.460 15 D N 5.563 126.005 120.400 0.070 0.000 2.455 15 D HA 0.088 4.728 4.640 0.000 0.000 0.234 15 D C 1.082 177.432 176.300 0.083 0.000 1.224 15 D CA 0.154 54.179 54.000 0.043 0.000 0.999 15 D CB 0.938 41.732 40.800 -0.011 0.000 1.072 15 D HN 0.358 nan 8.370 nan 0.000 0.514 16 V N 3.298 123.292 119.914 0.134 0.000 2.546 16 V HA -0.247 3.873 4.120 0.000 0.000 0.254 16 V C 1.844 178.025 176.094 0.145 0.000 1.076 16 V CA 1.676 64.098 62.300 0.204 0.000 1.087 16 V CB -0.370 31.543 31.823 0.149 0.000 0.674 16 V HN 0.587 nan 8.190 nan 0.000 0.470 17 D N -0.477 119.954 120.400 0.052 0.000 2.221 17 D HA -0.179 4.461 4.640 0.000 0.000 0.204 17 D C 2.195 178.459 176.300 -0.060 0.000 0.982 17 D CA 0.891 54.898 54.000 0.011 0.000 0.857 17 D CB -0.063 40.736 40.800 -0.002 0.000 0.934 17 D HN 0.417 nan 8.370 nan 0.000 0.475 18 E N 0.469 120.564 120.200 -0.176 0.000 2.086 18 E HA -0.200 4.150 4.350 0.000 0.000 0.200 18 E C 1.304 177.603 176.600 -0.501 0.000 1.012 18 E CA 1.168 57.305 56.400 -0.438 0.000 0.812 18 E CB -0.212 29.014 29.700 -0.791 0.000 0.743 18 E HN 0.532 nan 8.360 nan 0.000 0.453 19 Y N 0.557 120.863 120.300 0.010 0.000 2.493 19 Y HA 0.168 4.718 4.550 -0.000 0.000 0.275 19 Y C 0.735 176.639 175.900 0.008 0.000 1.183 19 Y CA -0.521 57.583 58.100 0.007 0.000 1.258 19 Y CB 0.110 38.575 38.460 0.008 0.000 1.108 19 Y HN -0.152 nan 8.280 nan 0.000 0.521 20 D N 2.148 122.598 120.400 0.084 0.000 2.443 20 D HA -0.101 4.539 4.640 0.000 0.000 0.239 20 D C -0.067 176.262 176.300 0.047 0.000 1.136 20 D CA 0.554 54.593 54.000 0.065 0.000 0.879 20 D CB 0.844 41.667 40.800 0.039 0.000 1.195 20 D HN 0.149 nan 8.370 nan 0.000 0.443 21 E N 3.575 123.802 120.200 0.044 0.000 2.546 21 E HA 0.176 4.526 4.350 0.000 0.000 0.227 21 E C -0.575 176.040 176.600 0.025 0.000 1.009 21 E CA -0.293 56.124 56.400 0.029 0.000 0.813 21 E CB -0.256 29.461 29.700 0.029 0.000 1.269 21 E HN 0.461 nan 8.360 nan 0.000 0.432 22 N N 1.861 120.577 118.700 0.026 0.000 2.251 22 N HA -0.067 4.673 4.740 0.000 0.000 0.323 22 N C 0.001 175.542 175.510 0.051 0.000 0.966 22 N CA -0.201 52.869 53.050 0.035 0.000 0.656 22 N CB 0.173 38.682 38.487 0.036 0.000 2.147 22 N HN 0.241 nan 8.380 nan 0.000 0.877 23 K N 1.347 121.774 120.400 0.044 0.000 2.561 23 K HA -0.054 4.266 4.320 0.000 0.000 0.280 23 K C -0.244 176.405 176.600 0.082 0.000 0.975 23 K CA 0.027 56.352 56.287 0.062 0.000 1.024 23 K CB 0.361 32.878 32.500 0.029 0.000 0.883 23 K HN -0.083 nan 8.250 nan 0.000 0.496 24 F N 4.122 124.066 119.950 -0.011 0.000 2.450 24 F HA 0.289 4.816 4.527 0.000 0.000 0.339 24 F C -0.608 175.185 175.800 -0.012 0.000 1.146 24 F CA -0.070 57.924 58.000 -0.010 0.000 1.267 24 F CB 0.859 39.852 39.000 -0.011 0.000 1.178 24 F HN 0.136 nan 8.300 nan 0.000 0.585 25 V N 5.262 124.519 119.914 -1.095 0.000 2.610 25 V HA 0.147 4.267 4.120 0.000 0.000 0.298 25 V C -0.851 174.687 176.094 -0.927 0.000 1.067 25 V CA -1.175 60.715 62.300 -0.685 0.000 0.894 25 V CB 1.593 33.203 31.823 -0.355 0.000 1.015 25 V HN 0.686 nan 8.190 nan 0.000 0.432 26 D N 2.878 123.026 120.400 -0.420 0.000 2.449 26 D HA 0.089 4.729 4.640 0.000 0.000 0.236 26 D C 0.383 176.597 176.300 -0.143 0.000 1.149 26 D CA 0.262 54.184 54.000 -0.130 0.000 0.878 26 D CB 1.420 42.269 40.800 0.081 0.000 1.198 26 D HN 0.624 nan 8.370 nan 0.000 0.446 36 G N -0.961 107.855 108.800 0.027 0.000 2.371 36 G HA2 0.380 4.340 3.960 0.000 0.000 0.663 36 G HA3 0.380 4.340 3.960 0.000 0.000 0.663 36 G C -3.484 171.423 174.900 0.012 0.000 1.311 36 G CA -0.110 45.007 45.100 0.028 0.000 0.985 36 G HN 0.404 nan 8.290 nan 0.000 0.566 37 P HA 0.294 nan 4.420 nan 0.000 0.274 37 P C -0.773 176.516 177.300 -0.019 0.000 1.256 37 P CA -0.441 62.646 63.100 -0.021 0.000 0.795 37 P CB 0.603 32.269 31.700 -0.057 0.000 1.038 38 D N 1.430 121.820 120.400 -0.017 0.000 2.422 38 D HA -0.031 4.609 4.640 0.000 0.000 0.227 38 D C 0.982 177.271 176.300 -0.019 0.000 1.190 38 D CA 0.025 54.017 54.000 -0.013 0.000 0.905 38 D CB 0.268 41.063 40.800 -0.008 0.000 1.034 38 D HN 0.215 nan 8.370 nan 0.000 0.507 39 E N 2.858 123.046 120.200 -0.021 0.000 2.068 39 E HA -0.216 4.134 4.350 0.000 0.000 0.207 39 E C 1.791 178.379 176.600 -0.020 0.000 1.032 39 E CA 1.541 57.927 56.400 -0.024 0.000 0.839 39 E CB -0.343 29.345 29.700 -0.019 0.000 0.758 39 E HN 0.723 nan 8.360 nan 0.000 0.457 40 G N 0.817 109.608 108.800 -0.014 0.000 2.440 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 40 G C 1.510 176.404 174.900 -0.011 0.000 1.154 40 G CA 1.033 46.126 45.100 -0.012 0.000 0.767 40 G HN 0.390 nan 8.290 nan 0.000 0.552 41 E N -0.070 120.124 120.200 -0.010 0.000 2.049 41 E HA -0.159 4.191 4.350 0.000 0.000 0.198 41 E C 2.672 179.267 176.600 -0.009 0.000 1.007 41 E CA 1.594 57.989 56.400 -0.008 0.000 0.809 41 E CB -0.136 29.561 29.700 -0.007 0.000 0.749 41 E HN 0.270 nan 8.360 nan 0.000 0.450 42 V N 1.743 121.648 119.914 -0.015 0.000 2.223 42 V HA -0.276 3.844 4.120 0.000 0.000 0.244 42 V C 1.950 178.035 176.094 -0.015 0.000 1.045 42 V CA 2.269 64.558 62.300 -0.017 0.000 1.000 42 V CB -0.758 31.046 31.823 -0.032 0.000 0.635 42 V HN 0.291 nan 8.190 nan 0.000 0.445 43 D N -0.037 120.353 120.400 -0.018 0.000 2.149 43 D HA -0.196 4.444 4.640 0.000 0.000 0.194 43 D C 2.360 178.652 176.300 -0.015 0.000 1.001 43 D CA 1.849 55.839 54.000 -0.017 0.000 0.849 43 D CB -0.499 40.291 40.800 -0.016 0.000 0.939 43 D HN 0.407 nan 8.370 nan 0.000 0.449 44 S N -0.715 114.977 115.700 -0.012 0.000 2.356 44 S HA -0.170 4.300 4.470 0.000 0.000 0.223 44 S C 2.188 176.781 174.600 -0.012 0.000 1.032 44 S CA 1.336 59.529 58.200 -0.011 0.000 1.005 44 S CB -0.508 62.687 63.200 -0.008 0.000 0.867 44 S HN 0.404 nan 8.310 nan 0.000 0.449 45 C N 1.310 120.605 119.300 -0.009 0.000 2.425 45 C HA 0.037 4.497 4.460 0.000 0.000 0.277 45 C C 2.512 177.490 174.990 -0.020 0.000 1.280 45 C CA 0.454 59.467 59.018 -0.008 0.000 1.744 45 C CB -1.660 26.083 27.740 0.004 0.000 1.989 45 C HN 0.558 nan 8.230 nan 0.000 0.491 46 L N 0.541 121.752 121.223 -0.020 0.000 1.976 46 L HA -0.158 4.182 4.340 0.000 0.000 0.209 46 L C 3.015 179.863 176.870 -0.037 0.000 1.071 46 L CA 1.582 56.403 54.840 -0.033 0.000 0.746 46 L CB -0.836 41.209 42.059 -0.024 0.000 0.890 46 L HN 0.324 nan 8.230 nan 0.000 0.432 47 R N 0.572 121.057 120.500 -0.026 0.000 2.103 47 R HA -0.240 4.100 4.340 0.000 0.000 0.242 47 R C 2.030 178.315 176.300 -0.025 0.000 1.142 47 R CA 1.884 57.970 56.100 -0.024 0.000 0.960 47 R CB -0.245 30.045 30.300 -0.017 0.000 0.858 47 R HN 0.407 nan 8.270 nan 0.000 0.439 48 Q N -0.978 118.808 119.800 -0.024 0.000 2.466 48 Q HA 0.045 4.385 4.340 0.000 0.000 0.210 48 Q C 0.584 176.566 176.000 -0.031 0.000 0.961 48 Q CA 0.589 56.379 55.803 -0.023 0.000 0.953 48 Q CB 0.223 28.951 28.738 -0.016 0.000 1.011 48 Q HN 0.700 nan 8.270 nan 0.000 0.516 49 G N 0.957 109.731 108.800 -0.044 0.000 2.189 49 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 49 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 49 G C -0.114 174.745 174.900 -0.069 0.000 0.975 49 G CA 0.257 45.320 45.100 -0.063 0.000 0.644 49 G HN 0.373 nan 8.290 nan 0.000 0.537 50 N N 1.445 120.118 118.700 -0.046 0.000 3.050 50 N HA 0.252 4.992 4.740 0.000 0.000 0.289 50 N C 1.962 177.455 175.510 -0.028 0.000 1.209 50 N CA -0.049 52.984 53.050 -0.029 0.000 1.154 50 N CB 0.260 38.743 38.487 -0.006 0.000 1.444 50 N HN 0.241 nan 8.380 nan 0.000 0.529 51 M N 0.057 119.599 119.600 -0.097 0.000 2.163 51 M HA -0.162 4.318 4.480 0.000 0.000 0.258 51 M C 1.825 178.217 176.300 0.154 0.000 1.071 51 M CA 1.748 56.950 55.300 -0.164 0.000 1.093 51 M CB -1.597 30.625 32.600 -0.630 0.000 1.285 51 M HN 0.225 nan 8.290 nan 0.000 0.420 52 T N 1.135 115.815 114.554 0.210 0.000 2.778 52 T HA -0.101 4.249 4.350 0.000 0.000 0.269 52 T C 1.818 176.617 174.700 0.165 0.000 1.050 52 T CA 1.639 63.899 62.100 0.267 0.000 1.137 52 T CB -0.387 68.588 68.868 0.177 0.000 0.860 52 T HN 0.535 nan 8.240 nan 0.000 0.468 53 A N 0.980 123.861 122.820 0.101 0.000 1.968 53 A HA 0.339 4.659 4.320 0.000 0.000 0.217 53 A C 2.604 180.228 177.584 0.066 0.000 1.169 53 A CA 1.444 53.520 52.037 0.066 0.000 0.638 53 A CB -0.825 18.197 19.000 0.037 0.000 0.812 53 A HN 0.498 nan 8.150 nan 0.000 0.446 54 A N -0.362 122.507 122.820 0.083 0.000 1.898 54 A HA 0.025 4.345 4.320 0.000 0.000 0.216 54 A C 2.078 179.709 177.584 0.078 0.000 1.181 54 A CA 1.599 53.678 52.037 0.070 0.000 0.620 54 A CB -0.579 18.464 19.000 0.072 0.000 0.819 54 A HN 0.570 nan 8.150 nan 0.000 0.442 55 L N -0.087 121.228 121.223 0.153 0.000 1.989 55 L HA -0.227 4.113 4.340 0.000 0.000 0.211 55 L C 2.476 179.365 176.870 0.032 0.000 1.071 55 L CA 2.507 57.400 54.840 0.089 0.000 0.749 55 L CB -0.958 41.194 42.059 0.156 0.000 0.890 55 L HN 0.512 nan 8.230 nan 0.000 0.431 56 Q N -0.978 118.856 119.800 0.058 0.000 2.096 56 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 56 Q C 2.212 178.222 176.000 0.017 0.000 0.982 56 Q CA 1.928 57.753 55.803 0.037 0.000 0.850 56 Q CB -0.355 28.410 28.738 0.046 0.000 0.901 56 Q HN 0.712 nan 8.270 nan 0.000 0.422 57 A N 0.599 123.427 122.820 0.013 0.000 1.898 57 A HA -0.097 4.223 4.320 0.000 0.000 0.216 57 A C 2.228 179.797 177.584 -0.025 0.000 1.181 57 A CA 1.521 53.557 52.037 -0.001 0.000 0.620 57 A CB -0.754 18.246 19.000 -0.000 0.000 0.819 57 A HN 0.416 nan 8.150 nan 0.000 0.442 58 A N -0.499 122.292 122.820 -0.049 0.000 1.969 58 A HA 0.085 4.405 4.320 0.000 0.000 0.218 58 A C 1.872 179.376 177.584 -0.132 0.000 1.169 58 A CA 1.188 53.157 52.037 -0.113 0.000 0.635 58 A CB -0.464 18.438 19.000 -0.163 0.000 0.810 58 A HN 0.451 nan 8.150 nan 0.000 0.445 59 L N -0.754 120.427 121.223 -0.071 0.000 2.627 59 L HA 0.092 4.432 4.340 0.000 0.000 0.233 59 L C 0.824 177.717 176.870 0.037 0.000 1.144 59 L CA 0.075 54.912 54.840 -0.005 0.000 0.892 59 L CB -0.205 41.869 42.059 0.025 0.000 1.039 59 L HN 0.216 nan 8.230 nan 0.000 0.442 60 K N 1.245 121.652 120.400 0.012 0.000 2.205 60 K HA 0.105 4.425 4.320 0.000 0.000 0.279 60 K C -0.084 176.535 176.600 0.032 0.000 1.027 60 K CA -0.419 55.881 56.287 0.022 0.000 0.932 60 K CB 0.487 32.993 32.500 0.010 0.000 1.032 60 K HN 0.064 nan 8.250 nan 0.000 0.466 61 N N 3.056 121.778 118.700 0.038 0.000 2.629 61 N HA -0.132 4.608 4.740 0.000 0.000 0.278 61 N C -2.565 172.980 175.510 0.058 0.000 1.102 61 N CA 0.397 53.471 53.050 0.039 0.000 0.759 61 N CB -0.832 37.671 38.487 0.025 0.000 0.911 61 N HN 0.515 nan 8.380 nan 0.000 0.553 62 P HA 0.192 nan 4.420 nan 0.000 0.274 62 P C -2.095 175.246 177.300 0.068 0.000 1.231 62 P CA -1.227 61.945 63.100 0.120 0.000 0.790 62 P CB 0.490 32.267 31.700 0.130 0.000 0.951 63 P HA 0.153 nan 4.420 nan 0.000 0.269 63 P C 1.356 178.666 177.300 0.018 0.000 1.376 63 P CA 0.248 63.373 63.100 0.042 0.000 0.775 63 P CB -0.526 31.205 31.700 0.052 0.000 1.345 64 I N -0.333 120.242 120.570 0.007 0.000 2.597 64 I HA -0.270 3.900 4.170 0.000 0.000 0.262 64 I C 1.110 177.224 176.117 -0.004 0.000 1.194 64 I CA 1.336 62.629 61.300 -0.011 0.000 1.437 64 I CB -0.183 37.808 38.000 -0.015 0.000 1.096 64 I HN 0.142 nan 8.210 nan 0.000 0.451 65 N N 0.001 118.703 118.700 0.003 0.000 2.200 65 N HA 0.059 4.799 4.740 0.000 0.000 0.224 65 N C 0.332 175.844 175.510 0.004 0.000 1.179 65 N CA 0.213 53.265 53.050 0.003 0.000 0.877 65 N CB 0.680 39.170 38.487 0.004 0.000 1.072 65 N HN 0.296 nan 8.380 nan 0.000 0.519 66 T N -1.812 112.745 114.554 0.006 0.000 2.867 66 T HA 0.326 4.676 4.350 0.000 0.000 0.282 66 T C 0.865 175.568 174.700 0.005 0.000 1.000 66 T CA -0.539 61.565 62.100 0.007 0.000 1.042 66 T CB 2.116 70.990 68.868 0.011 0.000 0.973 66 T HN -0.250 nan 8.240 nan 0.000 0.465 67 K N 1.615 122.017 120.400 0.004 0.000 2.487 67 K HA 0.098 4.418 4.320 0.000 0.000 0.192 67 K C 0.852 177.455 176.600 0.005 0.000 1.027 67 K CA 0.023 56.312 56.287 0.003 0.000 1.054 67 K CB 0.213 32.714 32.500 0.001 0.000 0.824 67 K HN 0.638 nan 8.250 nan 0.000 0.510 68 S N 1.539 117.243 115.700 0.008 0.000 2.411 68 S HA 0.082 4.552 4.470 0.000 0.000 0.294 68 S C 1.090 175.698 174.600 0.012 0.000 1.115 68 S CA -0.464 57.741 58.200 0.009 0.000 1.071 68 S CB 0.878 64.084 63.200 0.010 0.000 0.967 68 S HN 0.094 nan 8.310 nan 0.000 0.488 69 Q N 3.685 123.492 119.800 0.012 0.000 2.291 69 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 69 Q C 2.147 178.158 176.000 0.018 0.000 0.976 69 Q CA 1.478 57.291 55.803 0.015 0.000 0.875 69 Q CB -0.419 28.327 28.738 0.014 0.000 0.927 69 Q HN 0.911 nan 8.270 nan 0.000 0.450 70 A N 0.145 122.974 122.820 0.015 0.000 1.845 70 A HA -0.144 4.176 4.320 0.000 0.000 0.215 70 A C 2.212 179.806 177.584 0.017 0.000 1.195 70 A CA 1.687 53.733 52.037 0.015 0.000 0.616 70 A CB -1.067 17.940 19.000 0.011 0.000 0.832 70 A HN 0.271 nan 8.150 nan 0.000 0.443 71 V N 0.232 120.157 119.914 0.018 0.000 2.407 71 V HA -0.256 3.864 4.120 0.000 0.000 0.248 71 V C 2.249 178.363 176.094 0.034 0.000 1.055 71 V CA 2.736 65.049 62.300 0.021 0.000 1.049 71 V CB -0.656 31.178 31.823 0.019 0.000 0.662 71 V HN 0.611 nan 8.190 nan 0.000 0.455 72 K N -0.372 120.050 120.400 0.037 0.000 2.063 72 K HA -0.183 4.137 4.320 0.000 0.000 0.208 72 K C 1.939 178.580 176.600 0.069 0.000 1.048 72 K CA 1.863 58.183 56.287 0.055 0.000 0.928 72 K CB -0.370 32.152 32.500 0.037 0.000 0.713 72 K HN 0.517 nan 8.250 nan 0.000 0.442 73 D N 0.273 120.700 120.400 0.046 0.000 2.144 73 D HA -0.159 4.481 4.640 0.000 0.000 0.199 73 D C 1.915 178.233 176.300 0.030 0.000 0.984 73 D CA 0.942 54.967 54.000 0.040 0.000 0.834 73 D CB -0.076 40.739 40.800 0.026 0.000 0.955 73 D HN 0.203 nan 8.370 nan 0.000 0.465 74 R N 0.947 121.460 120.500 0.021 0.000 2.073 74 R HA -0.106 4.234 4.340 0.000 0.000 0.234 74 R C 2.183 178.479 176.300 -0.006 0.000 1.134 74 R CA 1.617 57.719 56.100 0.004 0.000 0.952 74 R CB -0.236 30.066 30.300 0.002 0.000 0.850 74 R HN 0.059 nan 8.270 nan 0.000 0.433 75 A N 0.452 123.286 122.820 0.022 0.000 1.892 75 A HA -0.127 4.193 4.320 0.000 0.000 0.218 75 A C 2.423 179.977 177.584 -0.050 0.000 1.188 75 A CA 1.934 53.978 52.037 0.012 0.000 0.631 75 A CB -1.494 17.584 19.000 0.130 0.000 0.822 75 A HN 0.636 nan 8.150 nan 0.000 0.447 76 G N -0.993 107.855 108.800 0.080 0.000 2.421 76 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 76 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 76 G C 1.849 176.708 174.900 -0.067 0.000 1.171 76 G CA 1.336 46.479 45.100 0.073 0.000 0.775 76 G HN 0.494 nan 8.290 nan 0.000 0.543 77 S N 0.419 116.090 115.700 -0.047 0.000 2.368 77 S HA -0.045 4.425 4.470 0.000 0.000 0.225 77 S C 2.289 176.828 174.600 -0.103 0.000 1.030 77 S CA 0.893 59.056 58.200 -0.062 0.000 0.999 77 S CB -0.223 62.956 63.200 -0.035 0.000 0.844 77 S HN 0.387 nan 8.310 nan 0.000 0.459 78 I N 1.090 121.590 120.570 -0.117 0.000 2.127 78 I HA -0.184 3.986 4.170 0.000 0.000 0.241 78 I C 2.215 178.210 176.117 -0.203 0.000 1.075 78 I CA 1.084 62.303 61.300 -0.135 0.000 1.334 78 I CB -0.597 37.327 38.000 -0.127 0.000 1.040 78 I HN 0.152 nan 8.210 nan 0.000 0.405 79 V N 0.682 120.398 119.914 -0.331 0.000 2.287 79 V HA -0.292 3.828 4.120 0.000 0.000 0.248 79 V C 2.419 178.300 176.094 -0.356 0.000 1.053 79 V CA 1.744 63.775 62.300 -0.449 0.000 1.027 79 V CB -0.671 30.636 31.823 -0.861 0.000 0.646 79 V HN 0.358 nan 8.190 nan 0.000 0.447 80 L N 0.484 121.540 121.223 -0.279 0.000 2.012 80 L HA -0.211 4.130 4.340 0.000 0.000 0.210 80 L C 2.453 179.215 176.870 -0.181 0.000 1.073 80 L CA 2.370 57.073 54.840 -0.228 0.000 0.748 80 L CB -0.903 41.071 42.059 -0.142 0.000 0.891 80 L HN 0.331 nan 8.230 nan 0.000 0.431 81 K N -1.048 119.273 120.400 -0.132 0.000 2.020 81 K HA -0.202 4.118 4.320 0.000 0.000 0.212 81 K C 1.901 178.463 176.600 -0.064 0.000 1.050 81 K CA 2.434 58.674 56.287 -0.079 0.000 0.929 81 K CB -0.318 32.143 32.500 -0.065 0.000 0.714 81 K HN 0.272 nan 8.250 nan 0.000 0.443 82 V N 1.901 121.761 119.914 -0.089 0.000 2.252 82 V HA -0.297 3.823 4.120 0.000 0.000 0.249 82 V C 2.353 178.467 176.094 0.033 0.000 1.056 82 V CA 2.047 64.338 62.300 -0.014 0.000 1.022 82 V CB -0.521 31.272 31.823 -0.049 0.000 0.641 82 V HN 0.360 nan 8.190 nan 0.000 0.445 83 L N -1.012 120.048 121.223 -0.271 0.000 2.187 83 L HA -0.199 4.141 4.340 0.000 0.000 0.213 83 L C 2.361 179.236 176.870 0.008 0.000 1.100 83 L CA 1.231 55.752 54.840 -0.531 0.000 0.765 83 L CB -0.595 40.812 42.059 -1.088 0.000 0.904 83 L HN 0.287 nan 8.230 nan 0.000 0.437 84 I N -0.656 119.924 120.570 0.017 0.000 2.333 84 I HA -0.171 3.999 4.170 0.000 0.000 0.246 84 I C 2.601 178.817 176.117 0.166 0.000 1.106 84 I CA 1.132 62.491 61.300 0.098 0.000 1.411 84 I CB -0.409 37.611 38.000 0.033 0.000 1.082 84 I HN 0.045 nan 8.210 nan 0.000 0.420 85 S N 0.052 115.842 115.700 0.149 0.000 2.374 85 S HA -0.142 4.328 4.470 0.000 0.000 0.227 85 S C 0.840 175.542 174.600 0.170 0.000 1.037 85 S CA 0.588 58.860 58.200 0.120 0.000 1.024 85 S CB -0.603 62.637 63.200 0.066 0.000 0.861 85 S HN 0.199 nan 8.310 nan 0.000 0.456 86 F N 2.244 122.293 119.950 0.165 0.000 2.642 86 F HA 0.025 4.552 4.527 0.000 0.000 0.371 86 F C 0.659 176.533 175.800 0.123 0.000 1.120 86 F CA 0.412 58.531 58.000 0.198 0.000 1.331 86 F CB 0.314 39.567 39.000 0.422 0.000 1.044 86 F HN -0.125 nan 8.300 nan 0.000 0.594 87 K N 3.402 123.910 120.400 0.181 0.000 2.248 87 K HA 0.450 4.770 4.320 0.000 0.000 0.281 87 K C 0.799 177.475 176.600 0.125 0.000 1.054 87 K CA 0.221 56.572 56.287 0.107 0.000 0.903 87 K CB 0.894 33.408 32.500 0.023 0.000 1.077 87 K HN 0.574 nan 8.250 nan 0.000 0.474 88 A N 3.595 126.462 122.820 0.078 0.000 1.916 88 A HA -0.342 3.978 4.320 0.000 0.000 0.224 88 A C 1.443 179.012 177.584 -0.025 0.000 1.366 88 A CA 2.321 54.362 52.037 0.008 0.000 0.692 88 A CB -0.623 18.378 19.000 0.003 0.000 0.841 88 A HN 0.829 nan 8.150 nan 0.000 0.480 89 N N -0.096 118.603 118.700 -0.001 0.000 2.609 89 N HA -0.075 4.665 4.740 0.000 0.000 0.190 89 N C 0.296 175.810 175.510 0.007 0.000 1.157 89 N CA 1.413 54.457 53.050 -0.011 0.000 0.918 89 N CB -0.298 38.186 38.487 -0.005 0.000 0.978 89 N HN 0.612 nan 8.380 nan 0.000 0.448 90 D N -0.250 120.189 120.400 0.065 0.000 2.388 90 D HA 0.198 4.838 4.640 0.000 0.000 0.208 90 D C 1.948 178.353 176.300 0.175 0.000 1.035 90 D CA -0.144 53.952 54.000 0.160 0.000 0.875 90 D CB 0.375 41.296 40.800 0.201 0.000 0.984 90 D HN 0.150 nan 8.370 nan 0.000 0.508 91 I N 1.037 121.548 120.570 -0.099 0.000 2.151 91 I HA -0.310 3.860 4.170 0.000 0.000 0.243 91 I C 2.362 178.177 176.117 -0.504 0.000 1.080 91 I CA 1.364 62.230 61.300 -0.722 0.000 1.339 91 I CB -0.259 37.058 38.000 -1.138 0.000 1.039 91 I HN 0.072 nan 8.210 nan 0.000 0.409 92 E N 1.779 121.809 120.200 -0.284 0.000 2.012 92 E HA -0.324 4.026 4.350 0.000 0.000 0.197 92 E C 2.265 178.806 176.600 -0.098 0.000 1.007 92 E CA 1.943 58.236 56.400 -0.178 0.000 0.816 92 E CB -0.122 29.511 29.700 -0.113 0.000 0.762 92 E HN 0.299 nan 8.360 nan 0.000 0.451 93 K N -0.024 120.353 120.400 -0.038 0.000 2.077 93 K HA -0.275 4.045 4.320 0.000 0.000 0.213 93 K C 1.998 178.621 176.600 0.038 0.000 1.051 93 K CA 1.681 57.975 56.287 0.012 0.000 0.929 93 K CB -0.312 32.214 32.500 0.042 0.000 0.715 93 K HN 0.238 nan 8.250 nan 0.000 0.451 94 A N 0.464 123.325 122.820 0.067 0.000 1.855 94 A HA -0.105 4.215 4.320 0.000 0.000 0.215 94 A C 2.277 179.888 177.584 0.045 0.000 1.191 94 A CA 1.715 53.821 52.037 0.115 0.000 0.613 94 A CB -0.723 18.397 19.000 0.201 0.000 0.829 94 A HN 0.181 nan 8.150 nan 0.000 0.442 95 V N 0.246 120.140 119.914 -0.033 0.000 2.282 95 V HA -0.353 3.767 4.120 0.000 0.000 0.249 95 V C 2.554 178.653 176.094 0.008 0.000 1.057 95 V CA 2.332 64.632 62.300 -0.000 0.000 1.032 95 V CB -1.023 30.767 31.823 -0.055 0.000 0.645 95 V HN 0.654 nan 8.190 nan 0.000 0.447 96 Q N 0.145 119.941 119.800 -0.007 0.000 2.439 96 Q HA -0.155 4.185 4.340 0.000 0.000 0.211 96 Q C 2.306 178.316 176.000 0.017 0.000 0.978 96 Q CA 1.533 57.337 55.803 0.002 0.000 0.897 96 Q CB -0.229 28.506 28.738 -0.005 0.000 0.956 96 Q HN 0.829 nan 8.270 nan 0.000 0.483 97 S N -0.466 115.252 115.700 0.031 0.000 2.496 97 S HA 0.043 4.513 4.470 0.000 0.000 0.224 97 S C 0.800 175.422 174.600 0.036 0.000 0.996 97 S CA -0.177 58.045 58.200 0.037 0.000 0.927 97 S CB -0.044 63.189 63.200 0.054 0.000 0.774 97 S HN 0.154 nan 8.310 nan 0.000 0.524 98 L N 2.914 124.159 121.223 0.038 0.000 2.395 98 L HA 0.385 4.725 4.340 0.000 0.000 0.269 98 L C 0.377 177.263 176.870 0.027 0.000 1.133 98 L CA -0.844 54.018 54.840 0.036 0.000 0.812 98 L CB 0.332 42.417 42.059 0.043 0.000 1.125 98 L HN 0.323 nan 8.230 nan 0.000 0.452 99 D N 1.182 121.597 120.400 0.025 0.000 2.433 99 D HA 0.118 4.758 4.640 0.000 0.000 0.255 99 D C 0.603 176.914 176.300 0.020 0.000 1.226 99 D CA -0.562 53.450 54.000 0.020 0.000 1.015 99 D CB 0.678 41.489 40.800 0.018 0.000 1.091 99 D HN 0.152 nan 8.370 nan 0.000 0.527 100 K N -0.046 120.363 120.400 0.015 0.000 2.026 100 K HA -0.096 4.224 4.320 0.000 0.000 0.208 100 K C 1.592 178.202 176.600 0.016 0.000 1.048 100 K CA 0.937 57.232 56.287 0.014 0.000 0.929 100 K CB -0.776 31.730 32.500 0.010 0.000 0.713 100 K HN 0.416 nan 8.250 nan 0.000 0.439 101 N N 0.664 119.373 118.700 0.016 0.000 2.137 101 N HA -0.131 4.609 4.740 0.000 0.000 0.190 101 N C 1.882 177.407 175.510 0.025 0.000 1.017 101 N CA 1.521 54.581 53.050 0.017 0.000 0.859 101 N CB -0.461 38.036 38.487 0.016 0.000 1.002 101 N HN 0.398 nan 8.380 nan 0.000 0.428 102 G N 0.824 109.642 108.800 0.030 0.000 2.404 102 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 102 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 102 G C 1.760 176.688 174.900 0.046 0.000 1.174 102 G CA 0.787 45.911 45.100 0.041 0.000 0.780 102 G HN 0.190 nan 8.290 nan 0.000 0.537 103 V N 1.463 121.399 119.914 0.037 0.000 2.332 103 V HA -0.193 3.927 4.120 0.000 0.000 0.248 103 V C 2.593 178.709 176.094 0.037 0.000 1.055 103 V CA 2.249 64.571 62.300 0.037 0.000 1.038 103 V CB -0.533 31.304 31.823 0.023 0.000 0.651 103 V HN 0.245 nan 8.190 nan 0.000 0.450 104 D N -0.128 120.289 120.400 0.027 0.000 2.106 104 D HA -0.182 4.458 4.640 0.000 0.000 0.191 104 D C 1.943 178.257 176.300 0.022 0.000 0.997 104 D CA 1.395 55.408 54.000 0.020 0.000 0.834 104 D CB -0.468 40.337 40.800 0.009 0.000 0.956 104 D HN 0.319 nan 8.370 nan 0.000 0.448 105 L N 0.498 121.737 121.223 0.028 0.000 2.042 105 L HA -0.119 4.221 4.340 0.000 0.000 0.210 105 L C 2.119 179.045 176.870 0.093 0.000 1.076 105 L CA 1.320 56.179 54.840 0.031 0.000 0.749 105 L CB -0.843 41.264 42.059 0.079 0.000 0.893 105 L HN 0.082 nan 8.230 nan 0.000 0.432 106 L N -0.986 120.304 121.223 0.112 0.000 2.042 106 L HA -0.237 4.104 4.340 0.000 0.000 0.210 106 L C 2.419 179.342 176.870 0.089 0.000 1.076 106 L CA 2.285 57.193 54.840 0.114 0.000 0.749 106 L CB -0.768 41.334 42.059 0.072 0.000 0.893 106 L HN 0.423 nan 8.230 nan 0.000 0.432 107 M N -0.399 119.247 119.600 0.075 0.000 2.159 107 M HA -0.200 4.280 4.480 0.000 0.000 0.263 107 M C 2.134 178.549 176.300 0.192 0.000 1.063 107 M CA 1.794 57.163 55.300 0.116 0.000 1.110 107 M CB -0.392 32.282 32.600 0.123 0.000 1.374 107 M HN 0.213 nan 8.290 nan 0.000 0.411 108 K N -1.651 118.796 120.400 0.078 0.000 2.097 108 K HA -0.168 4.152 4.320 0.000 0.000 0.206 108 K C 1.980 178.552 176.600 -0.047 0.000 1.049 108 K CA 1.705 57.992 56.287 0.001 0.000 0.933 108 K CB -0.400 31.995 32.500 -0.174 0.000 0.717 108 K HN 0.411 nan 8.250 nan 0.000 0.442 109 Y N 0.939 121.237 120.300 -0.004 0.000 2.293 109 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 109 Y C 2.112 177.925 175.900 -0.145 0.000 1.137 109 Y CA 0.636 58.692 58.100 -0.073 0.000 1.202 109 Y CB 0.004 38.393 38.460 -0.118 0.000 0.990 109 Y HN -0.010 nan 8.280 nan 0.000 0.537 110 I N -1.481 119.068 120.570 -0.035 0.000 2.315 110 I HA -0.329 3.841 4.170 0.000 0.000 0.248 110 I C 1.636 177.448 176.117 -0.507 0.000 1.117 110 I CA 1.423 62.535 61.300 -0.313 0.000 1.404 110 I CB -0.432 37.396 38.000 -0.287 0.000 1.071 110 I HN 0.221 nan 8.210 nan 0.000 0.419 111 Y N 0.946 121.181 120.300 -0.109 0.000 2.242 111 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 111 Y C 2.662 178.604 175.900 0.069 0.000 1.137 111 Y CA 1.488 59.641 58.100 0.087 0.000 1.181 111 Y CB -0.187 38.364 38.460 0.152 0.000 0.989 111 Y HN 0.027 nan 8.280 nan 0.000 0.527 112 K N -0.038 120.441 120.400 0.132 0.000 2.097 112 K HA -0.136 4.184 4.320 0.000 0.000 0.206 112 K C 2.340 178.977 176.600 0.062 0.000 1.049 112 K CA 1.204 57.550 56.287 0.099 0.000 0.933 112 K CB -0.562 31.982 32.500 0.073 0.000 0.717 112 K HN 0.398 nan 8.250 nan 0.000 0.442 113 G N 0.589 109.365 108.800 -0.039 0.000 2.440 113 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 113 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 113 G C 1.330 176.240 174.900 0.017 0.000 1.154 113 G CA 0.719 45.772 45.100 -0.079 0.000 0.767 113 G HN 0.338 nan 8.290 nan 0.000 0.552 114 F N 1.004 120.955 119.950 0.002 0.000 2.271 114 F HA -0.111 4.417 4.527 0.000 0.000 0.302 114 F C 2.623 178.434 175.800 0.018 0.000 1.063 114 F CA 0.954 58.950 58.000 -0.006 0.000 1.362 114 F CB 0.078 39.063 39.000 -0.026 0.000 1.060 114 F HN 0.250 nan 8.300 nan 0.000 0.521 115 E N -0.723 119.606 120.200 0.215 0.000 2.502 115 E HA -0.006 4.344 4.350 0.000 0.000 0.194 115 E C 0.069 176.723 176.600 0.091 0.000 1.062 115 E CA 0.198 56.679 56.400 0.134 0.000 0.867 115 E CB 0.131 29.898 29.700 0.112 0.000 0.888 115 E HN 0.079 nan 8.360 nan 0.000 0.510 116 S N 1.666 117.419 115.700 0.088 0.000 2.359 116 S HA 0.232 4.702 4.470 0.000 0.000 0.148 116 S C -2.564 172.071 174.600 0.058 0.000 1.610 116 S CA -0.989 57.246 58.200 0.059 0.000 1.274 116 S CB 0.941 64.165 63.200 0.041 0.000 1.380 116 S HN 0.011 nan 8.310 nan 0.000 0.380 117 P HA 0.274 nan 4.420 nan 0.000 0.267 117 P C -0.209 177.116 177.300 0.041 0.000 1.205 117 P CA 0.231 63.369 63.100 0.063 0.000 0.765 117 P CB 0.681 32.416 31.700 0.058 0.000 0.828 118 S N 0.774 116.496 115.700 0.038 0.000 2.651 118 S HA 0.401 4.871 4.470 0.000 0.000 0.279 118 S C 0.346 174.963 174.600 0.028 0.000 1.148 118 S CA -0.697 57.520 58.200 0.027 0.000 0.837 118 S CB 1.429 64.641 63.200 0.020 0.000 1.138 118 S HN 0.455 nan 8.310 nan 0.000 0.478 119 D N 1.591 122.005 120.400 0.023 0.000 3.436 119 D HA -0.275 4.365 4.640 0.000 0.000 0.497 119 D C 0.212 176.529 176.300 0.029 0.000 0.593 119 D CA 2.520 56.534 54.000 0.023 0.000 1.443 119 D CB -0.626 40.187 40.800 0.023 0.000 0.420 119 D HN 0.758 nan 8.370 nan 0.000 0.305 120 N N -1.429 117.293 118.700 0.035 0.000 2.127 120 N HA 0.008 4.748 4.740 0.000 0.000 0.229 120 N C 1.006 176.550 175.510 0.056 0.000 1.374 120 N CA 0.810 53.886 53.050 0.043 0.000 0.763 120 N CB 0.651 39.162 38.487 0.041 0.000 1.269 120 N HN 0.239 nan 8.380 nan 0.000 0.516 121 S N -0.189 115.541 115.700 0.051 0.000 2.413 121 S HA -0.181 4.289 4.470 0.000 0.000 0.237 121 S C 1.928 176.574 174.600 0.076 0.000 1.044 121 S CA 1.684 59.914 58.200 0.051 0.000 1.024 121 S CB -0.262 62.955 63.200 0.027 0.000 0.829 121 S HN 0.133 nan 8.310 nan 0.000 0.475 122 S N 2.043 117.804 115.700 0.101 0.000 2.399 122 S HA 0.125 4.595 4.470 0.000 0.000 0.231 122 S C 2.332 177.030 174.600 0.163 0.000 1.022 122 S CA 0.919 59.219 58.200 0.166 0.000 0.983 122 S CB -0.821 62.471 63.200 0.153 0.000 0.803 122 S HN 0.832 nan 8.310 nan 0.000 0.480 123 A N 0.584 123.471 122.820 0.111 0.000 1.902 123 A HA -0.064 4.256 4.320 0.000 0.000 0.217 123 A C 2.322 179.981 177.584 0.125 0.000 1.181 123 A CA 1.642 53.739 52.037 0.100 0.000 0.623 123 A CB -0.887 18.156 19.000 0.072 0.000 0.818 123 A HN 0.381 nan 8.150 nan 0.000 0.443 124 V N -0.271 119.727 119.914 0.140 0.000 2.488 124 V HA -0.095 4.025 4.120 0.000 0.000 0.246 124 V C 2.302 178.564 176.094 0.281 0.000 1.046 124 V CA 1.587 64.008 62.300 0.201 0.000 1.053 124 V CB -0.321 31.630 31.823 0.213 0.000 0.679 124 V HN 0.576 nan 8.190 nan 0.000 0.458 125 L N -0.631 120.698 121.223 0.176 0.000 2.131 125 L HA -0.163 4.177 4.340 0.000 0.000 0.210 125 L C 2.349 179.327 176.870 0.180 0.000 1.092 125 L CA 1.486 56.367 54.840 0.069 0.000 0.759 125 L CB -0.317 41.630 42.059 -0.187 0.000 0.903 125 L HN 0.347 nan 8.230 nan 0.000 0.435 126 L N -1.085 120.303 121.223 0.274 0.000 2.156 126 L HA -0.172 4.168 4.340 0.000 0.000 0.208 126 L C 2.680 179.674 176.870 0.206 0.000 1.095 126 L CA 0.682 55.690 54.840 0.281 0.000 0.770 126 L CB -0.340 41.826 42.059 0.179 0.000 0.914 126 L HN 0.335 nan 8.230 nan 0.000 0.439 127 Q N -1.086 118.805 119.800 0.151 0.000 2.123 127 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 127 Q C 2.009 178.001 176.000 -0.014 0.000 0.966 127 Q CA 1.472 57.299 55.803 0.040 0.000 0.845 127 Q CB -0.317 28.406 28.738 -0.026 0.000 0.907 127 Q HN 0.530 nan 8.270 nan 0.000 0.439 128 W N 0.466 121.757 121.300 -0.015 0.000 2.388 128 W HA -0.131 4.529 4.660 -0.000 0.000 0.294 128 W C 2.337 178.830 176.519 -0.043 0.000 1.212 128 W CA 1.124 58.426 57.345 -0.072 0.000 1.271 128 W CB -0.437 28.946 29.460 -0.129 0.000 1.126 128 W HN 0.381 nan 8.180 nan 0.000 0.535 129 H N 0.552 119.703 119.070 0.134 0.000 2.423 129 H HA -0.152 4.404 4.556 0.000 0.000 0.297 129 H C 1.915 177.283 175.328 0.066 0.000 1.075 129 H CA 1.987 58.084 56.048 0.081 0.000 1.342 129 H CB -0.156 29.676 29.762 0.117 0.000 1.395 129 H HN 0.286 nan 8.280 nan 0.000 0.530 130 E N 0.398 120.708 120.200 0.183 0.000 2.051 130 E HA -0.178 4.172 4.350 0.000 0.000 0.192 130 E C 1.951 178.548 176.600 -0.005 0.000 0.991 130 E CA 1.090 57.550 56.400 0.100 0.000 0.799 130 E CB 0.214 29.948 29.700 0.058 0.000 0.748 130 E HN 0.163 nan 8.360 nan 0.000 0.449 131 K N 0.499 120.865 120.400 -0.056 0.000 2.025 131 K HA -0.009 4.311 4.320 0.000 0.000 0.207 131 K C 1.862 178.422 176.600 -0.066 0.000 1.049 131 K CA 1.310 57.538 56.287 -0.098 0.000 0.933 131 K CB -0.582 31.788 32.500 -0.217 0.000 0.714 131 K HN 0.219 nan 8.250 nan 0.000 0.438 132 A N 0.750 123.541 122.820 -0.048 0.000 1.908 132 A HA -0.157 4.163 4.320 0.000 0.000 0.218 132 A C 2.099 179.634 177.584 -0.082 0.000 1.181 132 A CA 1.558 53.569 52.037 -0.043 0.000 0.627 132 A CB -0.705 18.273 19.000 -0.036 0.000 0.818 132 A HN 0.263 nan 8.150 nan 0.000 0.445 133 L N -0.100 121.035 121.223 -0.147 0.000 2.012 133 L HA -0.085 4.255 4.340 0.000 0.000 0.210 133 L C 2.632 179.480 176.870 -0.038 0.000 1.073 133 L CA 2.325 57.101 54.840 -0.108 0.000 0.748 133 L CB -0.946 41.058 42.059 -0.093 0.000 0.891 133 L HN 0.342 nan 8.230 nan 0.000 0.431 134 A N -0.729 122.072 122.820 -0.032 0.000 1.978 134 A HA -0.080 4.240 4.320 0.000 0.000 0.220 134 A C 2.355 179.928 177.584 -0.018 0.000 1.170 134 A CA 1.956 53.982 52.037 -0.019 0.000 0.636 134 A CB -0.977 18.008 19.000 -0.025 0.000 0.810 134 A HN 0.607 nan 8.150 nan 0.000 0.448 135 A N -1.540 121.266 122.820 -0.022 0.000 1.997 135 A HA 0.391 4.711 4.320 0.000 0.000 0.212 135 A C 2.149 179.729 177.584 -0.006 0.000 1.178 135 A CA 1.302 53.332 52.037 -0.013 0.000 0.698 135 A CB -0.579 18.414 19.000 -0.012 0.000 0.842 135 A HN 0.689 nan 8.150 nan 0.000 0.458 136 G N -1.337 107.457 108.800 -0.009 0.000 2.921 136 G HA2 0.446 4.406 3.960 0.000 0.000 0.213 136 G HA3 0.446 4.406 3.960 0.000 0.000 0.213 136 G C 0.936 175.836 174.900 -0.000 0.000 1.143 136 G CA 0.616 45.714 45.100 -0.003 0.000 0.764 136 G HN 1.566 nan 8.290 nan 0.000 0.542 137 G N -0.871 107.927 108.800 -0.002 0.000 2.855 137 G HA2 -0.134 3.826 3.960 0.000 0.000 0.352 137 G HA3 -0.134 3.826 3.960 0.000 0.000 0.352 137 G C 0.912 175.821 174.900 0.015 0.000 1.415 137 G CA -0.072 45.032 45.100 0.007 0.000 0.871 137 G HN 0.875 nan 8.290 nan 0.000 0.543 138 V N 1.271 121.200 119.914 0.025 0.000 2.720 138 V HA 0.087 4.207 4.120 0.000 0.000 0.256 138 V C 2.738 178.849 176.094 0.028 0.000 1.082 138 V CA 3.211 65.535 62.300 0.039 0.000 1.101 138 V CB -0.859 30.988 31.823 0.040 0.000 0.693 138 V HN 1.843 nan 8.190 nan 0.000 0.479 139 G N -0.321 108.488 108.800 0.015 0.000 2.470 139 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 139 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 139 G C 1.760 176.663 174.900 0.005 0.000 1.121 139 G CA 1.160 46.264 45.100 0.007 0.000 0.766 139 G HN 0.735 nan 8.290 nan 0.000 0.553 140 S N 0.265 115.972 115.700 0.012 0.000 2.428 140 S HA 0.064 4.534 4.470 0.000 0.000 0.230 140 S C 2.238 176.852 174.600 0.023 0.000 1.014 140 S CA 0.599 58.807 58.200 0.014 0.000 0.957 140 S CB -0.229 62.980 63.200 0.015 0.000 0.784 140 S HN 0.347 nan 8.310 nan 0.000 0.499 141 I N 1.260 121.854 120.570 0.039 0.000 2.286 141 I HA -0.084 4.086 4.170 0.000 0.000 0.245 141 I C 2.426 178.515 176.117 -0.048 0.000 1.104 141 I CA 0.665 61.985 61.300 0.034 0.000 1.397 141 I CB -0.462 37.602 38.000 0.108 0.000 1.072 141 I HN 0.185 nan 8.210 nan 0.000 0.417 142 V N 1.068 120.967 119.914 -0.024 0.000 2.252 142 V HA -0.319 3.801 4.120 0.000 0.000 0.249 142 V C 2.495 178.558 176.094 -0.051 0.000 1.056 142 V CA 1.976 64.254 62.300 -0.038 0.000 1.022 142 V CB -0.746 31.064 31.823 -0.021 0.000 0.641 142 V HN 0.383 nan 8.190 nan 0.000 0.445 143 R N -0.694 119.784 120.500 -0.037 0.000 2.241 143 R HA -0.084 4.256 4.340 0.000 0.000 0.224 143 R C 2.048 178.313 176.300 -0.057 0.000 1.101 143 R CA 0.884 56.961 56.100 -0.039 0.000 0.995 143 R CB -0.308 29.978 30.300 -0.023 0.000 0.870 143 R HN 0.434 nan 8.270 nan 0.000 0.463 144 V N 0.965 120.829 119.914 -0.082 0.000 2.379 144 V HA -0.186 3.934 4.120 0.000 0.000 0.245 144 V C 2.116 178.127 176.094 -0.138 0.000 1.044 144 V CA 1.489 63.716 62.300 -0.122 0.000 1.036 144 V CB -0.241 31.450 31.823 -0.220 0.000 0.664 144 V HN 0.282 nan 8.190 nan 0.000 0.453 145 L N -0.568 120.568 121.223 -0.144 0.000 2.156 145 L HA -0.099 4.241 4.340 0.000 0.000 0.208 145 L C 2.458 179.279 176.870 -0.081 0.000 1.095 145 L CA 1.503 56.271 54.840 -0.120 0.000 0.770 145 L CB -0.899 41.093 42.059 -0.112 0.000 0.914 145 L HN 0.288 nan 8.230 nan 0.000 0.439 146 T N -0.040 114.473 114.554 -0.069 0.000 3.023 146 T HA 0.142 4.492 4.350 0.000 0.000 0.266 146 T C 1.020 175.692 174.700 -0.046 0.000 1.093 146 T CA 0.427 62.494 62.100 -0.055 0.000 1.129 146 T CB -0.126 68.714 68.868 -0.047 0.000 0.899 146 T HN 0.332 nan 8.240 nan 0.000 0.491 147 A N 1.794 124.586 122.820 -0.048 0.000 2.546 147 A HA 0.184 4.504 4.320 0.000 0.000 0.243 147 A C 1.333 178.901 177.584 -0.026 0.000 1.063 147 A CA -0.055 51.959 52.037 -0.038 0.000 0.757 147 A CB 0.302 19.272 19.000 -0.049 0.000 0.991 147 A HN 0.159 nan 8.150 nan 0.000 0.503 148 R N 1.055 121.550 120.500 -0.008 0.000 2.189 148 R HA 0.067 4.407 4.340 0.000 0.000 0.203 148 R C -0.445 175.860 176.300 0.008 0.000 1.012 148 R CA 0.856 56.963 56.100 0.013 0.000 1.015 148 R CB -0.223 30.105 30.300 0.046 0.000 0.938 148 R HN 0.649 nan 8.270 nan 0.000 0.472 149 K N 0.353 120.751 120.400 -0.003 0.000 2.307 149 K HA 0.355 4.675 4.320 0.000 0.000 0.263 149 K C -0.348 176.233 176.600 -0.032 0.000 0.973 149 K CA -0.233 56.047 56.287 -0.011 0.000 0.846 149 K CB 2.325 34.822 32.500 -0.006 0.000 1.100 149 K HN -0.203 nan 8.250 nan 0.000 0.438 150 T N 0.368 114.898 114.554 -0.040 0.000 2.812 150 T HA 0.533 4.883 4.350 0.000 0.000 0.294 150 T C -0.413 174.234 174.700 -0.088 0.000 1.159 150 T CA -0.756 61.300 62.100 -0.073 0.000 1.008 150 T CB 0.803 69.626 68.868 -0.074 0.000 1.289 150 T HN 0.337 nan 8.240 nan 0.000 0.514 151 V N 0.000 119.816 119.914 -0.163 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.188 62.300 -0.186 0.000 1.235 151 V CB 0.000 31.520 31.823 -0.505 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556