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 1vsa_1_H DATA FIRST_RESID 24 DATA SEQUENCE VKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.088 176.094 -0.010 0.000 1.182 24 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 24 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 25 K N 0.978 121.371 120.400 -0.011 0.000 2.399 25 K HA 0.533 4.853 4.320 0.000 0.000 0.196 25 K C 1.162 177.755 176.600 -0.013 0.000 1.103 25 K CA 0.981 57.252 56.287 -0.026 0.000 0.986 25 K CB 0.291 32.763 32.500 -0.047 0.000 0.952 25 K HN 0.713 nan 8.250 nan 0.000 0.541 26 T N -0.060 114.505 114.554 0.019 0.000 14.015 26 T HA -0.384 3.966 4.350 0.000 0.000 0.419 26 T C 0.544 175.337 174.700 0.156 0.000 1.441 26 T CA 2.140 64.276 62.100 0.060 0.000 2.337 26 T CB -1.016 67.881 68.868 0.048 0.000 2.767 26 T HN 0.488 nan 8.240 nan 0.000 0.341 27 Y N -2.102 118.190 120.300 -0.013 0.000 4.389 27 Y HA -0.050 4.500 4.550 0.000 0.000 0.329 27 Y C -0.016 175.884 175.900 -0.000 0.000 0.774 27 Y CA 0.159 58.255 58.100 -0.007 0.000 1.345 27 Y CB -0.588 37.860 38.460 -0.020 0.000 0.573 27 Y HN 0.450 nan 8.280 nan 0.000 0.384 28 V N 5.192 125.215 119.914 0.181 0.000 2.421 28 V HA 0.042 4.162 4.120 0.000 0.000 0.271 28 V C -1.176 174.981 176.094 0.103 0.000 1.031 28 V CA 0.127 62.488 62.300 0.102 0.000 1.032 28 V CB 0.800 32.655 31.823 0.053 0.000 1.009 28 V HN 0.206 nan 8.190 nan 0.000 0.477 29 P HA 0.094 nan 4.420 nan 0.000 0.251 29 P C -0.080 177.256 177.300 0.060 0.000 1.223 29 P CA -0.105 63.049 63.100 0.090 0.000 0.796 29 P CB 0.302 32.063 31.700 0.103 0.000 1.068 30 K N -0.102 120.329 120.400 0.052 0.000 3.729 30 K HA -0.110 4.210 4.320 0.000 0.000 0.292 30 K C -0.367 176.258 176.600 0.042 0.000 1.118 30 K CA 0.552 56.864 56.287 0.041 0.000 0.885 30 K CB -2.323 30.198 32.500 0.036 0.000 1.391 30 K HN 0.209 nan 8.250 nan 0.000 0.448 31 Q N -3.123 116.703 119.800 0.044 0.000 0.277 31 Q HA -0.094 4.246 4.340 0.000 0.000 0.245 31 Q C 0.313 176.342 176.000 0.049 0.000 1.093 31 Q CA 0.954 56.785 55.803 0.046 0.000 0.223 31 Q CB -0.911 27.854 28.738 0.044 0.000 5.637 31 Q HN 0.265 nan 8.270 nan 0.000 0.288 32 V N -1.108 118.837 119.914 0.051 0.000 3.744 32 V HA 0.195 4.315 4.120 0.000 0.000 0.183 32 V C -0.823 175.305 176.094 0.056 0.000 1.397 32 V CA 0.629 62.956 62.300 0.045 0.000 1.244 32 V CB 0.209 32.052 31.823 0.034 0.000 1.227 32 V HN 0.833 nan 8.190 nan 0.000 0.569 33 E N -0.063 120.178 120.200 0.070 0.000 2.346 33 E HA -0.107 4.243 4.350 0.000 0.000 0.200 33 E C -2.513 174.167 176.600 0.134 0.000 1.331 33 E CA 0.213 56.674 56.400 0.103 0.000 0.668 33 E CB -1.911 27.848 29.700 0.099 0.000 1.157 33 E HN 0.419 nan 8.360 nan 0.000 0.393 34 P HA -0.187 nan 4.420 nan 0.000 0.277 34 P C 0.534 177.981 177.300 0.246 0.000 1.221 34 P CA 0.485 63.664 63.100 0.130 0.000 0.802 34 P CB 0.654 32.402 31.700 0.079 0.000 0.806 35 R N -0.247 120.405 120.500 0.252 0.000 2.568 35 R HA 0.659 4.999 4.340 0.000 0.000 0.206 35 R C -0.619 175.956 176.300 0.459 0.000 1.178 35 R CA 0.264 56.568 56.100 0.339 0.000 1.040 35 R CB -0.122 30.368 30.300 0.317 0.000 1.562 35 R HN 0.554 nan 8.270 nan 0.000 0.512 36 W N -2.426 118.940 121.300 0.110 0.000 3.153 36 W HA 0.578 5.238 4.660 0.000 0.000 0.316 36 W C -1.476 175.053 176.519 0.017 0.000 1.255 36 W CA -0.275 57.125 57.345 0.093 0.000 1.192 36 W CB 1.354 30.842 29.460 0.047 0.000 1.400 36 W HN 0.195 nan 8.180 nan 0.000 0.568 37 V N 2.290 122.333 119.914 0.215 0.000 3.312 37 V HA 0.539 4.659 4.120 0.000 0.000 0.281 37 V C -1.785 174.299 176.094 -0.016 0.000 1.716 37 V CA -1.039 61.305 62.300 0.072 0.000 1.040 37 V CB 2.147 33.968 31.823 -0.004 0.000 1.214 37 V HN 0.450 nan 8.190 nan 0.000 0.479 38 L N 1.651 122.841 121.223 -0.056 0.000 2.479 38 L HA 0.910 5.250 4.340 0.000 0.000 0.255 38 L C -1.552 175.281 176.870 -0.061 0.000 1.026 38 L CA -0.361 54.414 54.840 -0.107 0.000 0.842 38 L CB 1.976 43.928 42.059 -0.178 0.000 1.444 38 L HN 0.890 nan 8.230 nan 0.000 0.409 39 I N 1.449 121.990 120.570 -0.048 0.000 2.581 39 I HA 0.517 4.687 4.170 0.000 0.000 0.312 39 I C -1.891 174.222 176.117 -0.006 0.000 2.084 39 I CA 0.083 61.369 61.300 -0.024 0.000 0.936 39 I CB 1.671 39.654 38.000 -0.028 0.000 1.527 39 I HN 0.845 nan 8.210 nan 0.000 0.666 40 D N 1.423 121.822 120.400 -0.002 0.000 10.627 40 D HA 0.487 5.127 4.640 0.000 0.000 0.303 40 D C -1.834 174.467 176.300 0.003 0.000 3.137 40 D CA 0.417 54.420 54.000 0.006 0.000 2.855 40 D CB -0.443 40.372 40.800 0.024 0.000 1.354 40 D HN 1.741 nan 8.370 nan 0.000 0.958 41 A N 1.764 124.583 122.820 -0.001 0.000 2.489 41 A HA 0.445 4.765 4.320 0.000 0.000 0.293 41 A C 0.494 178.075 177.584 -0.006 0.000 1.004 41 A CA 0.239 52.273 52.037 -0.006 0.000 0.626 41 A CB 0.245 19.241 19.000 -0.006 0.000 1.345 41 A HN 0.615 nan 8.150 nan 0.000 0.447 42 E N -0.168 120.026 120.200 -0.009 0.000 2.526 42 E HA 0.094 4.444 4.350 0.000 0.000 0.205 42 E C 0.799 177.397 176.600 -0.003 0.000 1.104 42 E CA 1.017 57.412 56.400 -0.007 0.000 0.899 42 E CB -0.182 29.513 29.700 -0.009 0.000 0.838 42 E HN 1.140 nan 8.360 nan 0.000 0.564 43 G N 1.090 109.888 108.800 -0.003 0.000 4.864 43 G HA2 0.114 4.074 3.960 0.000 0.000 0.280 43 G HA3 0.114 4.074 3.960 0.000 0.000 0.280 43 G C -0.649 174.251 174.900 -0.001 0.000 1.239 43 G CA -0.646 44.453 45.100 -0.001 0.000 0.951 43 G HN -0.121 nan 8.290 nan 0.000 0.583 44 K N 1.124 121.524 120.400 0.001 0.000 2.507 44 K HA 0.307 4.627 4.320 0.000 0.000 0.253 44 K C -0.275 176.328 176.600 0.005 0.000 0.969 44 K CA -0.626 55.662 56.287 0.001 0.000 0.908 44 K CB 1.575 34.075 32.500 -0.000 0.000 1.127 44 K HN 0.027 nan 8.250 nan 0.000 0.437 45 T N 4.334 118.892 114.554 0.005 0.000 3.058 45 T HA 0.079 4.429 4.350 0.000 0.000 0.249 45 T C 0.919 175.627 174.700 0.012 0.000 0.949 45 T CA -0.130 61.975 62.100 0.009 0.000 1.204 45 T CB -0.747 68.125 68.868 0.008 0.000 0.963 45 T HN 0.284 nan 8.240 nan 0.000 0.634 46 L N 2.505 123.738 121.223 0.017 0.000 2.693 46 L HA 0.051 4.391 4.340 0.000 0.000 0.292 46 L C 1.807 178.694 176.870 0.027 0.000 1.243 46 L CA 0.680 55.533 54.840 0.022 0.000 0.903 46 L CB -0.633 41.444 42.059 0.030 0.000 1.160 46 L HN 0.852 nan 8.230 nan 0.000 0.496 47 G N 2.062 110.878 108.800 0.027 0.000 4.754 47 G HA2 -0.356 3.604 3.960 0.000 0.000 0.222 47 G HA3 -0.356 3.604 3.960 0.000 0.000 0.222 47 G C 1.338 176.251 174.900 0.022 0.000 1.377 47 G CA 0.285 45.404 45.100 0.031 0.000 0.942 47 G HN 0.605 nan 8.290 nan 0.000 0.671 48 R N 0.416 120.928 120.500 0.019 0.000 2.165 48 R HA -0.139 4.201 4.340 0.000 0.000 0.254 48 R C 2.600 178.906 176.300 0.010 0.000 1.153 48 R CA 2.044 58.152 56.100 0.013 0.000 0.971 48 R CB -1.043 29.264 30.300 0.011 0.000 0.878 48 R HN 0.533 nan 8.270 nan 0.000 0.449 49 L N 0.306 121.534 121.223 0.009 0.000 2.005 49 L HA -0.008 4.332 4.340 0.000 0.000 0.207 49 L C 2.583 179.455 176.870 0.004 0.000 1.072 49 L CA 1.659 56.501 54.840 0.003 0.000 0.744 49 L CB -1.713 40.346 42.059 0.000 0.000 0.895 49 L HN 0.169 nan 8.230 nan 0.000 0.433 50 A N -0.318 122.508 122.820 0.010 0.000 1.997 50 A HA -0.467 3.853 4.320 0.000 0.000 0.237 50 A C 2.291 179.882 177.584 0.013 0.000 1.807 50 A CA 3.898 55.945 52.037 0.016 0.000 0.863 50 A CB -1.689 17.326 19.000 0.026 0.000 0.821 50 A HN 0.485 nan 8.150 nan 0.000 0.500 51 T N -0.129 114.433 114.554 0.014 0.000 2.110 51 T HA -0.373 3.977 4.350 0.000 0.000 0.184 51 T C 1.532 176.235 174.700 0.005 0.000 1.743 51 T CA 3.620 65.726 62.100 0.011 0.000 1.046 51 T CB -0.679 68.196 68.868 0.011 0.000 0.835 51 T HN 0.720 nan 8.240 nan 0.000 0.407 52 K N 1.532 121.933 120.400 0.002 0.000 2.585 52 K HA 0.193 4.513 4.320 0.000 0.000 0.194 52 K C 1.926 178.517 176.600 -0.016 0.000 1.037 52 K CA 0.943 57.227 56.287 -0.005 0.000 0.964 52 K CB -0.855 31.643 32.500 -0.004 0.000 0.787 52 K HN 0.600 nan 8.250 nan 0.000 0.488 53 I N 0.981 121.543 120.570 -0.013 0.000 2.094 53 I HA -0.249 3.921 4.170 0.000 0.000 0.234 53 I C 2.411 178.508 176.117 -0.033 0.000 1.063 53 I CA 1.303 62.588 61.300 -0.024 0.000 1.328 53 I CB -0.639 37.352 38.000 -0.014 0.000 1.058 53 I HN 0.277 nan 8.210 nan 0.000 0.400 54 A N 0.366 123.178 122.820 -0.013 0.000 1.948 54 A HA -0.220 4.100 4.320 0.000 0.000 0.220 54 A C 2.232 179.790 177.584 -0.044 0.000 1.177 54 A CA 2.429 54.456 52.037 -0.015 0.000 0.636 54 A CB -1.308 17.709 19.000 0.027 0.000 0.815 54 A HN 0.479 nan 8.150 nan 0.000 0.449 55 T N 0.038 114.573 114.554 -0.031 0.000 3.118 55 T HA -0.034 4.316 4.350 0.000 0.000 0.269 55 T C 1.274 175.931 174.700 -0.071 0.000 1.166 55 T CA 1.038 63.114 62.100 -0.039 0.000 1.073 55 T CB -0.196 68.666 68.868 -0.010 0.000 0.884 55 T HN 0.216 nan 8.240 nan 0.000 0.550 56 L N -0.123 121.054 121.223 -0.076 0.000 2.286 56 L HA 0.288 4.628 4.340 0.000 0.000 0.203 56 L C 2.009 178.814 176.870 -0.109 0.000 1.068 56 L CA 0.741 55.529 54.840 -0.086 0.000 0.811 56 L CB -1.070 40.941 42.059 -0.081 0.000 0.989 56 L HN 0.206 nan 8.230 nan 0.000 0.467 57 L N 1.031 122.180 121.223 -0.123 0.000 1.961 57 L HA -0.194 4.146 4.340 0.000 0.000 0.209 57 L C 2.726 179.472 176.870 -0.207 0.000 1.075 57 L CA 1.972 56.724 54.840 -0.147 0.000 0.749 57 L CB -0.915 41.051 42.059 -0.156 0.000 0.890 57 L HN 0.460 nan 8.230 nan 0.000 0.433 58 R N 0.640 120.996 120.500 -0.239 0.000 2.292 58 R HA -0.206 4.134 4.340 0.000 0.000 0.268 58 R C 0.903 176.806 176.300 -0.662 0.000 1.150 58 R CA 1.784 57.660 56.100 -0.375 0.000 0.993 58 R CB -1.019 29.063 30.300 -0.364 0.000 0.901 58 R HN 0.624 nan 8.270 nan 0.000 0.470 59 G N 0.507 108.914 108.800 -0.656 0.000 2.465 59 G HA2 -0.078 3.882 3.960 0.000 0.000 0.230 59 G HA3 -0.078 3.882 3.960 0.000 0.000 0.230 59 G C 0.033 174.502 174.900 -0.719 0.000 1.324 59 G CA 0.047 44.726 45.100 -0.702 0.000 0.878 59 G HN 0.267 nan 8.290 nan 0.000 0.497 60 K N 1.132 121.336 120.400 -0.327 0.000 1.965 60 K HA -0.125 4.195 4.320 0.000 0.000 0.214 60 K C 2.289 178.879 176.600 -0.016 0.000 1.046 60 K CA 2.255 58.448 56.287 -0.157 0.000 0.944 60 K CB -0.353 32.120 32.500 -0.044 0.000 0.726 60 K HN 0.633 nan 8.250 nan 0.000 0.441 61 H N -0.585 118.425 119.070 -0.100 0.000 2.561 61 H HA 0.039 4.595 4.556 0.000 0.000 0.278 61 H C 0.163 175.484 175.328 -0.012 0.000 1.014 61 H CA 0.456 56.485 56.048 -0.031 0.000 1.211 61 H CB -0.293 29.457 29.762 -0.019 0.000 1.365 61 H HN -0.065 nan 8.280 nan 0.000 0.594 62 R N 3.351 123.597 120.500 -0.423 0.000 2.351 62 R HA 0.071 4.411 4.340 0.000 0.000 0.321 62 R C -1.661 174.605 176.300 -0.056 0.000 1.182 62 R CA -1.925 53.969 56.100 -0.342 0.000 1.011 62 R CB 0.275 30.372 30.300 -0.339 0.000 1.048 62 R HN 0.274 nan 8.270 nan 0.000 0.490 63 P HA -0.127 nan 4.420 nan 0.000 0.214 63 P C 0.157 177.421 177.300 -0.059 0.000 1.162 63 P CA 0.990 64.180 63.100 0.150 0.000 0.879 63 P CB 0.223 32.069 31.700 0.244 0.000 0.786 64 D N -1.134 119.281 120.400 0.024 0.000 2.397 64 D HA -0.179 4.461 4.640 0.000 0.000 0.219 64 D C 0.809 176.917 176.300 -0.321 0.000 0.975 64 D CA 0.225 54.150 54.000 -0.125 0.000 0.940 64 D CB -1.278 39.562 40.800 0.067 0.000 0.884 64 D HN 0.434 nan 8.370 nan 0.000 0.505 65 W N 2.319 123.358 121.300 -0.434 0.000 2.707 65 W HA -0.121 4.539 4.660 -0.000 0.000 0.377 65 W C -0.723 175.563 176.519 -0.388 0.000 1.191 65 W CA 0.168 57.315 57.345 -0.330 0.000 1.218 65 W CB 0.021 29.336 29.460 -0.241 0.000 1.291 65 W HN -0.188 nan 8.180 nan 0.000 0.593 66 T N 8.731 123.089 114.554 -0.328 0.000 3.149 66 T HA 0.120 4.470 4.350 0.000 0.000 0.373 66 T C -1.346 172.878 174.700 -0.794 0.000 1.364 66 T CA -1.104 60.672 62.100 -0.541 0.000 1.110 66 T CB 0.918 69.638 68.868 -0.246 0.000 1.127 66 T HN 0.244 nan 8.240 nan 0.000 0.576 67 P HA -0.297 nan 4.420 nan 0.000 0.232 67 P C 1.158 178.178 177.300 -0.467 0.000 1.150 67 P CA 1.534 63.703 63.100 -1.551 0.000 0.911 67 P CB 0.092 31.262 31.700 -0.883 0.000 0.776 68 N N -1.308 117.211 118.700 -0.302 0.000 2.120 68 N HA -0.064 4.676 4.740 0.000 0.000 0.188 68 N C 0.738 176.243 175.510 -0.007 0.000 1.024 68 N CA 0.517 53.502 53.050 -0.107 0.000 0.852 68 N CB -0.757 37.671 38.487 -0.097 0.000 1.003 68 N HN 0.087 nan 8.380 nan 0.000 0.424 69 V N 0.032 119.957 119.914 0.017 0.000 2.953 69 V HA 0.573 4.693 4.120 0.000 0.000 0.304 69 V C -0.533 175.701 176.094 0.234 0.000 1.073 69 V CA -0.713 61.647 62.300 0.101 0.000 1.064 69 V CB 1.212 33.084 31.823 0.082 0.000 1.047 69 V HN 0.212 nan 8.190 nan 0.000 0.478 70 A N 7.891 130.802 122.820 0.152 0.000 2.654 70 A HA 0.617 4.937 4.320 0.000 0.000 0.345 70 A C 0.032 177.646 177.584 0.051 0.000 1.368 70 A CA -0.684 51.425 52.037 0.119 0.000 0.895 70 A CB 0.180 19.217 19.000 0.062 0.000 1.143 70 A HN 0.921 nan 8.150 nan 0.000 0.490 71 M N 1.285 120.903 119.600 0.031 0.000 2.312 71 M HA 0.880 5.360 4.480 0.000 0.000 0.214 71 M C 0.766 176.992 176.300 -0.124 0.000 0.803 71 M CA 0.593 55.875 55.300 -0.031 0.000 1.831 71 M CB -1.257 31.331 32.600 -0.019 0.000 1.114 71 M HN 1.602 nan 8.290 nan 0.000 0.892 72 G N -0.353 108.361 108.800 -0.144 0.000 2.637 72 G HA2 -0.035 3.925 3.960 0.000 0.000 0.211 72 G HA3 -0.035 3.925 3.960 0.000 0.000 0.211 72 G C -0.931 173.980 174.900 0.019 0.000 1.213 72 G CA 0.326 45.348 45.100 -0.130 0.000 1.207 72 G HN 0.755 nan 8.290 nan 0.000 0.559 73 D N -1.705 118.682 120.400 -0.021 0.000 4.389 73 D HA 0.706 5.346 4.640 0.000 0.000 0.260 73 D C -0.980 175.284 176.300 -0.061 0.000 1.677 73 D CA 0.352 54.377 54.000 0.041 0.000 1.046 73 D CB 0.920 41.734 40.800 0.024 0.000 1.482 73 D HN 0.674 nan 8.370 nan 0.000 0.644 74 F N 0.719 120.441 119.950 -0.378 0.000 3.484 74 F HA 0.298 4.825 4.527 0.000 0.000 0.332 74 F C -1.694 173.675 175.800 -0.719 0.000 0.972 74 F CA -0.497 57.035 58.000 -0.779 0.000 1.503 74 F CB 0.327 38.330 39.000 -1.663 0.000 1.805 74 F HN -0.005 nan 8.300 nan 0.000 0.848 75 V N 4.034 123.776 119.914 -0.286 0.000 3.141 75 V HA 0.841 4.961 4.120 0.000 0.000 0.312 75 V C -0.619 175.365 176.094 -0.184 0.000 1.157 75 V CA -0.843 61.338 62.300 -0.199 0.000 1.041 75 V CB 2.339 34.075 31.823 -0.145 0.000 1.071 75 V HN 0.349 nan 8.190 nan 0.000 0.441 76 V N 0.425 120.249 119.914 -0.151 0.000 3.156 76 V HA 0.713 4.833 4.120 0.000 0.000 0.310 76 V C -1.214 174.835 176.094 -0.076 0.000 1.234 76 V CA -0.746 61.478 62.300 -0.127 0.000 1.065 76 V CB 2.479 34.220 31.823 -0.137 0.000 1.088 76 V HN 0.532 nan 8.190 nan 0.000 0.451 77 V N 1.474 121.377 119.914 -0.019 0.000 2.707 77 V HA 0.274 4.394 4.120 0.000 0.000 0.271 77 V C -0.073 176.149 176.094 0.213 0.000 1.013 77 V CA -0.150 62.181 62.300 0.052 0.000 0.908 77 V CB 1.627 33.463 31.823 0.022 0.000 1.051 77 V HN 0.839 nan 8.190 nan 0.000 0.476 78 V N 1.864 121.941 119.914 0.272 0.000 3.906 78 V HA 0.355 4.475 4.120 0.000 0.000 0.265 78 V C 1.355 177.464 176.094 0.026 0.000 0.910 78 V CA 0.114 62.648 62.300 0.390 0.000 0.858 78 V CB -0.093 31.900 31.823 0.285 0.000 1.199 78 V HN 0.869 nan 8.190 nan 0.000 0.390 79 N N -0.211 118.377 118.700 -0.186 0.000 2.770 79 N HA -0.274 4.466 4.740 0.000 0.000 0.269 79 N C 1.261 176.729 175.510 -0.070 0.000 0.967 79 N CA 0.456 53.412 53.050 -0.157 0.000 0.867 79 N CB -0.465 37.965 38.487 -0.095 0.000 0.931 79 N HN 0.873 nan 8.380 nan 0.000 0.579 80 A N 0.746 123.546 122.820 -0.034 0.000 2.016 80 A HA -0.096 4.224 4.320 0.000 0.000 0.217 80 A C 0.435 178.017 177.584 -0.002 0.000 1.162 80 A CA 0.603 52.651 52.037 0.018 0.000 0.662 80 A CB 0.013 19.062 19.000 0.083 0.000 0.812 80 A HN 0.600 nan 8.150 nan 0.000 0.450 81 D N -0.020 120.364 120.400 -0.026 0.000 2.554 81 D HA -0.000 4.640 4.640 0.000 0.000 0.251 81 D C 0.487 176.776 176.300 -0.017 0.000 1.213 81 D CA 0.823 54.809 54.000 -0.023 0.000 0.900 81 D CB 0.298 41.071 40.800 -0.045 0.000 1.135 81 D HN 0.492 nan 8.370 nan 0.000 0.522 82 K N 1.284 121.682 120.400 -0.003 0.000 3.553 82 K HA -0.213 4.107 4.320 0.000 0.000 0.303 82 K C 0.113 176.715 176.600 0.004 0.000 1.327 82 K CA 0.264 56.552 56.287 0.003 0.000 0.983 82 K CB -0.826 31.672 32.500 -0.003 0.000 1.275 82 K HN 0.506 nan 8.250 nan 0.000 0.453 83 I N 2.064 122.634 120.570 0.001 0.000 3.347 83 I HA -0.214 3.956 4.170 0.000 0.000 0.311 83 I C 1.323 177.444 176.117 0.007 0.000 1.205 83 I CA 0.940 62.241 61.300 0.002 0.000 1.417 83 I CB -0.507 37.496 38.000 0.005 0.000 1.297 83 I HN 0.311 nan 8.210 nan 0.000 0.569 84 R N 4.119 124.622 120.500 0.005 0.000 4.642 84 R HA -0.131 4.209 4.340 0.000 0.000 0.146 84 R C 0.856 177.164 176.300 0.013 0.000 0.272 84 R CA 0.445 56.550 56.100 0.007 0.000 0.889 84 R CB -0.745 29.559 30.300 0.006 0.000 0.978 84 R HN 0.547 nan 8.270 nan 0.000 0.252 85 V N 2.220 122.142 119.914 0.014 0.000 3.485 85 V HA -0.147 3.973 4.120 0.000 0.000 0.273 85 V C 1.354 177.462 176.094 0.023 0.000 1.243 85 V CA 0.890 63.203 62.300 0.022 0.000 1.201 85 V CB -1.299 30.536 31.823 0.020 0.000 0.927 85 V HN 0.878 nan 8.190 nan 0.000 0.540 86 T N -0.717 113.848 114.554 0.020 0.000 13.799 86 T HA -0.242 4.108 4.350 0.000 0.000 0.419 86 T C 0.967 175.676 174.700 0.014 0.000 1.441 86 T CA 2.102 64.213 62.100 0.019 0.000 2.344 86 T CB -1.784 67.099 68.868 0.026 0.000 2.779 86 T HN 1.531 nan 8.240 nan 0.000 0.440 87 G N 0.159 108.968 108.800 0.015 0.000 3.000 87 G HA2 0.558 4.518 3.960 0.000 0.000 0.170 87 G HA3 0.558 4.518 3.960 0.000 0.000 0.170 87 G C -0.667 174.238 174.900 0.009 0.000 1.160 87 G CA 0.398 45.504 45.100 0.010 0.000 0.945 87 G HN 0.585 nan 8.290 nan 0.000 0.593 88 K N 1.145 121.548 120.400 0.004 0.000 2.708 88 K HA 0.240 4.560 4.320 0.000 0.000 0.219 88 K C 1.463 178.060 176.600 -0.005 0.000 1.068 88 K CA -0.026 56.261 56.287 0.001 0.000 1.212 88 K CB -0.121 32.378 32.500 -0.002 0.000 0.978 88 K HN 0.210 nan 8.250 nan 0.000 0.475 89 K N -0.007 120.392 120.400 -0.002 0.000 2.211 89 K HA -0.084 4.236 4.320 0.000 0.000 0.203 89 K C 0.658 177.244 176.600 -0.023 0.000 1.050 89 K CA 0.135 56.414 56.287 -0.015 0.000 0.945 89 K CB -0.853 31.649 32.500 0.003 0.000 0.732 89 K HN 0.225 nan 8.250 nan 0.000 0.451 90 L N 3.087 124.312 121.223 0.003 0.000 2.667 90 L HA -0.120 4.220 4.340 0.000 0.000 0.278 90 L C 0.262 177.126 176.870 -0.010 0.000 1.217 90 L CA 0.938 55.786 54.840 0.012 0.000 0.935 90 L CB -0.527 41.546 42.059 0.023 0.000 1.193 90 L HN 0.476 nan 8.230 nan 0.000 0.493 91 E N 0.980 121.168 120.200 -0.020 0.000 3.991 91 E HA -0.291 4.059 4.350 0.000 0.000 0.331 91 E C -0.028 176.538 176.600 -0.055 0.000 0.628 91 E CA 1.468 57.850 56.400 -0.030 0.000 1.192 91 E CB -0.758 28.936 29.700 -0.011 0.000 1.683 91 E HN 0.784 nan 8.360 nan 0.000 0.416 92 Q N 0.431 120.195 119.800 -0.061 0.000 2.640 92 Q HA 0.345 4.685 4.340 0.000 0.000 0.389 92 Q C -0.705 175.234 176.000 -0.101 0.000 1.012 92 Q CA 0.165 55.929 55.803 -0.064 0.000 1.060 92 Q CB 0.944 29.659 28.738 -0.039 0.000 1.332 92 Q HN 0.175 nan 8.270 nan 0.000 0.418 93 K N 0.391 120.690 120.400 -0.167 0.000 2.669 93 K HA 0.225 4.545 4.320 0.000 0.000 0.274 93 K C -2.139 174.192 176.600 -0.447 0.000 1.057 93 K CA -0.129 56.003 56.287 -0.259 0.000 1.001 93 K CB -0.014 32.329 32.500 -0.262 0.000 1.384 93 K HN 0.061 nan 8.250 nan 0.000 0.418 94 I N 5.902 126.265 120.570 -0.344 0.000 2.428 94 I HA 0.293 4.463 4.170 0.000 0.000 0.279 94 I C -0.663 175.318 176.117 -0.226 0.000 1.040 94 I CA -0.500 60.610 61.300 -0.317 0.000 1.171 94 I CB 0.362 38.291 38.000 -0.120 0.000 1.312 94 I HN 0.422 nan 8.210 nan 0.000 0.470 95 Y N 3.773 124.057 120.300 -0.026 0.000 2.643 95 Y HA 0.370 4.920 4.550 0.000 0.000 0.353 95 Y C 0.838 176.690 175.900 -0.079 0.000 1.257 95 Y CA -1.037 57.030 58.100 -0.054 0.000 1.779 95 Y CB -1.296 37.113 38.460 -0.086 0.000 1.495 95 Y HN 0.526 nan 8.280 nan 0.000 0.466 96 T N 0.676 115.273 114.554 0.071 0.000 2.840 96 T HA 0.699 5.049 4.350 0.000 0.000 0.287 96 T C 0.257 174.986 174.700 0.049 0.000 0.991 96 T CA -1.106 61.025 62.100 0.051 0.000 0.964 96 T CB 1.940 70.835 68.868 0.046 0.000 0.954 96 T HN 0.730 nan 8.240 nan 0.000 0.438 97 R N 0.604 121.144 120.500 0.067 0.000 2.471 97 R HA 0.097 4.437 4.340 0.000 0.000 0.326 97 R C -0.868 175.545 176.300 0.188 0.000 0.875 97 R CA -0.450 55.703 56.100 0.088 0.000 1.102 97 R CB 0.489 30.823 30.300 0.056 0.000 1.749 97 R HN 0.520 nan 8.270 nan 0.000 0.487 98 Y N 2.795 123.104 120.300 0.015 0.000 2.613 98 Y HA 0.197 4.747 4.550 0.000 0.000 0.354 98 Y C 0.538 176.471 175.900 0.054 0.000 1.063 98 Y CA -0.876 57.248 58.100 0.039 0.000 1.384 98 Y CB 0.344 38.830 38.460 0.043 0.000 1.199 98 Y HN -0.102 nan 8.280 nan 0.000 0.517 99 S N 2.907 118.661 115.700 0.089 0.000 2.564 99 S HA 0.494 4.964 4.470 0.000 0.000 0.278 99 S C 0.809 175.413 174.600 0.008 0.000 1.333 99 S CA -0.280 57.923 58.200 0.005 0.000 1.048 99 S CB 0.354 63.501 63.200 -0.089 0.000 0.900 99 S HN 0.870 nan 8.310 nan 0.000 0.505 100 G N 2.313 111.145 108.800 0.053 0.000 2.653 100 G HA2 0.382 4.342 3.960 0.000 0.000 0.265 100 G HA3 0.382 4.342 3.960 0.000 0.000 0.265 100 G C -0.442 174.529 174.900 0.119 0.000 1.237 100 G CA -0.039 45.177 45.100 0.193 0.000 0.946 100 G HN 0.833 nan 8.290 nan 0.000 0.522 101 Y N -0.691 119.587 120.300 -0.036 0.000 2.846 101 Y HA 0.218 4.768 4.550 -0.000 0.000 0.258 101 Y C 0.174 176.059 175.900 -0.023 0.000 1.077 101 Y CA 0.454 58.532 58.100 -0.036 0.000 1.270 101 Y CB -0.734 37.699 38.460 -0.046 0.000 1.476 101 Y HN 0.464 nan 8.280 nan 0.000 0.460 102 P HA 0.431 nan 4.420 nan 0.000 0.259 102 P C 0.406 177.739 177.300 0.055 0.000 1.233 102 P CA 1.191 64.339 63.100 0.080 0.000 0.827 102 P CB 1.236 32.971 31.700 0.059 0.000 1.154 103 G N -0.969 107.870 108.800 0.066 0.000 2.223 103 G HA2 0.296 4.256 3.960 0.000 0.000 0.200 103 G HA3 0.296 4.256 3.960 0.000 0.000 0.200 103 G C -0.047 174.884 174.900 0.051 0.000 1.061 103 G CA -0.449 44.678 45.100 0.045 0.000 0.790 103 G HN 0.666 nan 8.290 nan 0.000 0.498 104 G N -0.253 108.593 108.800 0.077 0.000 2.761 104 G HA2 0.751 4.711 3.960 0.000 0.000 0.296 104 G HA3 0.751 4.711 3.960 0.000 0.000 0.296 104 G C -0.165 174.800 174.900 0.109 0.000 1.416 104 G CA 0.054 45.199 45.100 0.075 0.000 1.105 104 G HN 1.056 nan 8.290 nan 0.000 0.565 105 L N -0.620 120.666 121.223 0.104 0.000 2.961 105 L HA 0.953 5.293 4.340 0.000 0.000 0.229 105 L C 0.059 177.016 176.870 0.144 0.000 2.040 105 L CA -1.079 53.846 54.840 0.142 0.000 2.399 105 L CB 0.541 42.683 42.059 0.139 0.000 2.432 105 L HN 0.454 nan 8.230 nan 0.000 0.587 106 K N -1.094 119.408 120.400 0.169 0.000 2.261 106 K HA 0.566 4.886 4.320 0.000 0.000 0.242 106 K C -0.692 175.961 176.600 0.089 0.000 1.083 106 K CA -0.106 56.260 56.287 0.133 0.000 0.880 106 K CB 1.936 34.528 32.500 0.153 0.000 1.353 106 K HN 0.754 nan 8.250 nan 0.000 0.486 107 K N -0.113 120.330 120.400 0.072 0.000 2.832 107 K HA 0.389 4.709 4.320 0.000 0.000 0.279 107 K C -0.528 176.137 176.600 0.108 0.000 2.110 107 K CA 0.090 56.417 56.287 0.068 0.000 1.163 107 K CB -0.469 32.061 32.500 0.050 0.000 2.731 107 K HN 0.691 nan 8.250 nan 0.000 0.582 108 I N 0.463 121.098 120.570 0.108 0.000 8.741 108 I HA -0.177 3.993 4.170 0.000 0.000 0.126 108 I C -2.830 173.426 176.117 0.232 0.000 1.837 108 I CA -0.770 60.637 61.300 0.179 0.000 2.078 108 I CB -1.068 37.048 38.000 0.193 0.000 3.843 108 I HN 0.414 nan 8.210 nan 0.000 0.182 109 P HA 0.311 nan 4.420 nan 0.000 0.344 109 P C 0.776 178.151 177.300 0.126 0.000 1.282 109 P CA -0.365 62.698 63.100 -0.061 0.000 0.769 109 P CB 0.938 32.617 31.700 -0.035 0.000 1.561 110 L N -0.405 120.829 121.223 0.017 0.000 1.973 110 L HA -0.025 4.315 4.340 0.000 0.000 0.208 110 L C 2.293 179.280 176.870 0.194 0.000 1.073 110 L CA 1.960 56.919 54.840 0.198 0.000 0.746 110 L CB -2.127 39.972 42.059 0.068 0.000 0.891 110 L HN 0.505 nan 8.230 nan 0.000 0.433 111 E N -0.169 120.093 120.200 0.103 0.000 2.494 111 E HA -0.213 4.137 4.350 0.000 0.000 0.209 111 E C 1.579 178.233 176.600 0.089 0.000 1.185 111 E CA 0.380 56.827 56.400 0.079 0.000 0.940 111 E CB 0.274 30.003 29.700 0.047 0.000 0.902 111 E HN 0.146 nan 8.360 nan 0.000 0.577 112 K N -0.152 120.332 120.400 0.140 0.000 2.446 112 K HA 0.034 4.354 4.320 0.000 0.000 0.238 112 K C 1.643 178.302 176.600 0.098 0.000 1.193 112 K CA 0.213 56.572 56.287 0.119 0.000 0.782 112 K CB -0.742 31.848 32.500 0.149 0.000 1.506 112 K HN 0.067 nan 8.250 nan 0.000 0.417 113 M N 2.650 122.310 119.600 0.100 0.000 2.088 113 M HA -0.157 4.323 4.480 0.000 0.000 0.256 113 M C 1.827 178.139 176.300 0.021 0.000 1.071 113 M CA 1.727 56.987 55.300 -0.067 0.000 1.097 113 M CB -1.209 31.043 32.600 -0.581 0.000 1.315 113 M HN 0.300 nan 8.290 nan 0.000 0.406 114 L N -0.685 120.589 121.223 0.085 0.000 2.256 114 L HA -0.187 4.153 4.340 0.000 0.000 0.218 114 L C 2.125 179.017 176.870 0.037 0.000 1.089 114 L CA 2.326 57.208 54.840 0.070 0.000 0.777 114 L CB -2.610 39.501 42.059 0.087 0.000 0.890 114 L HN 0.311 nan 8.230 nan 0.000 0.439 115 A N -0.577 122.264 122.820 0.034 0.000 1.864 115 A HA 0.057 4.377 4.320 0.000 0.000 0.213 115 A C 1.509 179.085 177.584 -0.013 0.000 1.266 115 A CA 0.868 52.909 52.037 0.007 0.000 0.612 115 A CB -1.137 17.868 19.000 0.008 0.000 0.940 115 A HN 0.475 nan 8.150 nan 0.000 0.463 116 T N 1.385 115.948 114.554 0.014 0.000 2.708 116 T HA 0.160 4.510 4.350 0.000 0.000 0.271 116 T C -0.156 174.669 174.700 0.208 0.000 0.985 116 T CA 0.393 62.528 62.100 0.058 0.000 1.229 116 T CB -1.294 67.690 68.868 0.192 0.000 0.934 116 T HN 0.627 nan 8.240 nan 0.000 0.522 117 H N 4.152 123.225 119.070 0.005 0.000 2.458 117 H HA -0.104 4.452 4.556 0.000 0.000 0.298 117 H C -1.670 173.650 175.328 -0.014 0.000 0.859 117 H CA 0.386 56.438 56.048 0.007 0.000 0.974 117 H CB -1.198 28.574 29.762 0.016 0.000 1.584 117 H HN 0.517 nan 8.280 nan 0.000 0.307 118 P HA -0.297 nan 4.420 nan 0.000 0.215 118 P C 1.360 178.667 177.300 0.011 0.000 1.157 118 P CA 2.250 65.366 63.100 0.027 0.000 0.874 118 P CB 0.319 32.027 31.700 0.013 0.000 0.790 119 E N 1.121 121.352 120.200 0.051 0.000 2.033 119 E HA -0.282 4.068 4.350 0.000 0.000 0.199 119 E C 2.400 178.966 176.600 -0.057 0.000 1.011 119 E CA 1.174 57.595 56.400 0.036 0.000 0.815 119 E CB -1.089 28.674 29.700 0.105 0.000 0.755 119 E HN 0.108 nan 8.360 nan 0.000 0.451 120 R N 1.698 122.189 120.500 -0.014 0.000 2.143 120 R HA -0.247 4.093 4.340 0.000 0.000 0.239 120 R C 2.201 178.137 176.300 -0.608 0.000 1.126 120 R CA 2.753 58.773 56.100 -0.133 0.000 0.927 120 R CB -1.049 29.246 30.300 -0.008 0.000 0.860 120 R HN 0.191 nan 8.270 nan 0.000 0.433 121 V N 1.335 121.022 119.914 -0.378 0.000 2.282 121 V HA -0.380 3.740 4.120 0.000 0.000 0.241 121 V C 2.501 178.211 176.094 -0.639 0.000 1.005 121 V CA 2.304 64.319 62.300 -0.475 0.000 1.033 121 V CB -1.089 30.674 31.823 -0.101 0.000 0.677 121 V HN 0.386 nan 8.190 nan 0.000 0.494 122 L N -0.129 120.948 121.223 -0.244 0.000 2.166 122 L HA -0.338 4.002 4.340 0.000 0.000 0.228 122 L C 2.392 179.160 176.870 -0.170 0.000 1.101 122 L CA 2.326 57.084 54.840 -0.135 0.000 0.821 122 L CB -1.538 40.480 42.059 -0.068 0.000 0.908 122 L HN 0.514 nan 8.230 nan 0.000 0.447 123 E N -1.484 118.553 120.200 -0.271 0.000 2.068 123 E HA -0.291 4.059 4.350 0.000 0.000 0.207 123 E C 2.004 178.565 176.600 -0.065 0.000 1.032 123 E CA 1.843 58.159 56.400 -0.139 0.000 0.839 123 E CB -0.307 29.296 29.700 -0.162 0.000 0.758 123 E HN 0.655 nan 8.360 nan 0.000 0.457 124 H N 0.297 119.369 119.070 0.004 0.000 2.446 124 H HA -0.162 4.394 4.556 0.000 0.000 0.296 124 H C 2.253 177.603 175.328 0.036 0.000 1.047 124 H CA 1.336 57.382 56.048 -0.003 0.000 1.156 124 H CB -1.350 28.387 29.762 -0.043 0.000 1.405 124 H HN 0.307 nan 8.280 nan 0.000 0.588 125 A N 0.683 123.621 122.820 0.196 0.000 1.836 125 A HA -0.330 3.990 4.320 0.000 0.000 0.269 125 A C 2.899 180.535 177.584 0.087 0.000 2.597 125 A CA 3.889 56.008 52.037 0.136 0.000 0.810 125 A CB -1.504 17.553 19.000 0.095 0.000 0.833 125 A HN 0.295 nan 8.150 nan 0.000 0.542 126 V N -0.723 119.230 119.914 0.065 0.000 2.302 126 V HA -0.230 3.890 4.120 0.000 0.000 0.243 126 V C 2.215 178.329 176.094 0.035 0.000 1.036 126 V CA 2.229 64.559 62.300 0.050 0.000 1.020 126 V CB -0.830 31.030 31.823 0.062 0.000 0.657 126 V HN 0.620 nan 8.190 nan 0.000 0.453 127 K N 0.677 121.098 120.400 0.035 0.000 2.277 127 K HA -0.282 4.038 4.320 0.000 0.000 0.206 127 K C 2.107 178.704 176.600 -0.005 0.000 1.044 127 K CA 1.658 57.939 56.287 -0.010 0.000 0.932 127 K CB -0.797 31.726 32.500 0.037 0.000 0.726 127 K HN 0.609 nan 8.250 nan 0.000 0.473 128 G N 1.698 110.517 108.800 0.031 0.000 2.491 128 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 128 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 128 G C 1.453 176.355 174.900 0.004 0.000 1.180 128 G CA 1.767 46.883 45.100 0.025 0.000 0.774 128 G HN 0.337 nan 8.290 nan 0.000 0.562 129 M N -0.503 119.099 119.600 0.003 0.000 2.351 129 M HA 0.445 4.925 4.480 0.000 0.000 0.250 129 M C 1.072 177.359 176.300 -0.021 0.000 1.145 129 M CA -0.125 55.172 55.300 -0.005 0.000 1.192 129 M CB -1.251 31.351 32.600 0.004 0.000 1.267 129 M HN 0.083 nan 8.290 nan 0.000 0.467 130 L N 0.236 121.445 121.223 -0.024 0.000 0.728 130 L HA -0.238 4.102 4.340 0.000 0.000 0.357 130 L C -2.073 174.772 176.870 -0.041 0.000 1.089 130 L CA -0.181 54.630 54.840 -0.048 0.000 1.221 130 L CB -1.709 40.277 42.059 -0.121 0.000 0.123 130 L HN 0.337 nan 8.230 nan 0.000 0.126 131 P HA 0.418 nan 4.420 nan 0.000 0.341 131 P C -1.427 175.846 177.300 -0.044 0.000 1.349 131 P CA 0.200 63.285 63.100 -0.026 0.000 0.830 131 P CB 0.964 32.661 31.700 -0.004 0.000 1.986 132 K N -2.956 117.427 120.400 -0.029 0.000 3.245 132 K HA 0.478 4.798 4.320 0.000 0.000 0.350 132 K C -0.642 175.950 176.600 -0.014 0.000 1.129 132 K CA 0.223 56.489 56.287 -0.035 0.000 0.883 132 K CB -0.358 32.119 32.500 -0.038 0.000 1.411 132 K HN 0.968 nan 8.250 nan 0.000 0.412 133 G N 0.580 109.371 108.800 -0.015 0.000 2.555 133 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 133 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 133 G C -2.396 172.505 174.900 0.001 0.000 1.275 133 G CA -0.305 44.792 45.100 -0.004 0.000 0.871 133 G HN 0.386 nan 8.290 nan 0.000 0.603 134 P HA -0.107 nan 4.420 nan 0.000 0.218 134 P C 2.113 179.424 177.300 0.018 0.000 1.147 134 P CA 1.211 64.317 63.100 0.010 0.000 0.827 134 P CB 0.120 31.826 31.700 0.011 0.000 0.778 135 L N -1.254 119.984 121.223 0.025 0.000 2.071 135 L HA 0.086 4.426 4.340 0.000 0.000 0.201 135 L C 2.710 179.602 176.870 0.036 0.000 1.076 135 L CA 2.211 57.076 54.840 0.042 0.000 0.755 135 L CB -2.102 39.997 42.059 0.066 0.000 0.915 135 L HN -0.034 nan 8.230 nan 0.000 0.445 136 G N -0.177 108.638 108.800 0.026 0.000 2.556 136 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 136 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 136 G C 1.732 176.641 174.900 0.016 0.000 1.156 136 G CA 1.265 46.371 45.100 0.011 0.000 0.766 136 G HN 0.332 nan 8.290 nan 0.000 0.583 137 R N -0.052 120.451 120.500 0.006 0.000 2.132 137 R HA -0.116 4.224 4.340 0.000 0.000 0.233 137 R C 2.646 178.988 176.300 0.071 0.000 1.125 137 R CA 1.647 57.762 56.100 0.025 0.000 0.914 137 R CB -0.617 29.691 30.300 0.013 0.000 0.845 137 R HN 0.362 nan 8.270 nan 0.000 0.431 138 R N 1.338 121.859 120.500 0.035 0.000 2.097 138 R HA -0.145 4.195 4.340 0.000 0.000 0.236 138 R C 2.250 178.536 176.300 -0.022 0.000 1.135 138 R CA 1.744 57.847 56.100 0.006 0.000 0.934 138 R CB -0.556 29.743 30.300 -0.002 0.000 0.846 138 R HN 0.215 nan 8.270 nan 0.000 0.431 139 L N 0.393 121.607 121.223 -0.014 0.000 2.556 139 L HA -0.177 4.163 4.340 0.000 0.000 0.230 139 L C 1.983 178.830 176.870 -0.038 0.000 1.163 139 L CA 0.657 55.461 54.840 -0.060 0.000 0.819 139 L CB -0.343 41.690 42.059 -0.043 0.000 0.939 139 L HN 0.282 nan 8.230 nan 0.000 0.452 140 F N 0.365 120.230 119.950 -0.141 0.000 2.374 140 F HA -0.038 4.489 4.527 0.000 0.000 0.291 140 F C 2.249 177.945 175.800 -0.173 0.000 1.084 140 F CA 0.559 58.476 58.000 -0.139 0.000 1.413 140 F CB 0.015 38.961 39.000 -0.090 0.000 1.099 140 F HN -0.146 nan 8.300 nan 0.000 0.534 141 K N 1.286 121.612 120.400 -0.123 0.000 2.137 141 K HA -0.258 4.062 4.320 0.000 0.000 0.216 141 K C 0.630 176.997 176.600 -0.389 0.000 1.052 141 K CA 1.859 58.021 56.287 -0.208 0.000 0.939 141 K CB -1.539 30.859 32.500 -0.170 0.000 0.724 141 K HN 0.436 nan 8.250 nan 0.000 0.465 142 R N 2.394 122.555 120.500 -0.564 0.000 2.608 142 R HA 0.162 4.502 4.340 0.000 0.000 0.277 142 R C 0.512 176.468 176.300 -0.573 0.000 1.341 142 R CA -0.052 55.617 56.100 -0.719 0.000 1.199 142 R CB -0.006 29.422 30.300 -1.453 0.000 1.156 142 R HN 0.086 nan 8.270 nan 0.000 0.558 143 L N -0.820 120.102 121.223 -0.502 0.000 3.431 143 L HA 0.472 4.812 4.340 0.000 0.000 0.316 143 L C -0.858 175.826 176.870 -0.310 0.000 1.305 143 L CA -1.050 53.485 54.840 -0.507 0.000 0.995 143 L CB -0.431 41.068 42.059 -0.933 0.000 1.411 143 L HN 0.156 nan 8.230 nan 0.000 0.610 144 K N 2.124 122.399 120.400 -0.208 0.000 2.550 144 K HA 0.381 4.701 4.320 0.000 0.000 0.280 144 K C 0.339 176.838 176.600 -0.168 0.000 0.987 144 K CA 0.788 56.982 56.287 -0.154 0.000 1.048 144 K CB 0.774 33.233 32.500 -0.068 0.000 0.879 144 K HN 0.436 nan 8.250 nan 0.000 0.491 145 V N -0.310 119.494 119.914 -0.183 0.000 3.153 145 V HA 0.669 4.789 4.120 0.000 0.000 0.306 145 V C -0.253 175.901 176.094 0.101 0.000 1.550 145 V CA -0.183 62.094 62.300 -0.039 0.000 1.027 145 V CB 1.078 32.891 31.823 -0.017 0.000 1.071 145 V HN 1.062 nan 8.190 nan 0.000 0.475 146 Y N -2.501 117.789 120.300 -0.015 0.000 2.664 146 Y HA 0.426 4.976 4.550 0.000 0.000 0.463 146 Y C -0.088 175.809 175.900 -0.005 0.000 1.317 146 Y CA -0.382 57.716 58.100 -0.004 0.000 2.171 146 Y CB -0.959 37.507 38.460 0.010 0.000 2.638 146 Y HN 2.353 nan 8.280 nan 0.000 0.562 147 A N 1.917 124.353 122.820 -0.641 0.000 2.281 147 A HA 0.537 4.857 4.320 0.000 0.000 0.234 147 A C 0.369 177.334 177.584 -1.032 0.000 1.844 147 A CA 0.485 52.148 52.037 -0.623 0.000 1.812 147 A CB -0.427 18.402 19.000 -0.284 0.000 0.856 147 A HN 1.510 nan 8.150 nan 0.000 0.917 148 G N 1.611 109.477 108.800 -1.558 0.000 2.620 148 G HA2 0.289 4.249 3.960 0.000 0.000 0.180 148 G HA3 0.289 4.249 3.960 0.000 0.000 0.180 148 G C -0.825 173.912 174.900 -0.271 0.000 1.545 148 G CA 0.883 45.543 45.100 -0.733 0.000 0.866 148 G HN 0.521 nan 8.290 nan 0.000 0.432 149 P HA 0.214 nan 4.420 nan 0.000 0.288 149 P C -1.113 176.272 177.300 0.143 0.000 1.291 149 P CA 0.188 63.309 63.100 0.035 0.000 0.766 149 P CB 0.312 32.035 31.700 0.039 0.000 1.242 150 D N -1.776 118.758 120.400 0.223 0.000 3.814 150 D HA -0.087 4.553 4.640 0.000 0.000 0.219 150 D C -0.328 176.142 176.300 0.282 0.000 1.296 150 D CA 0.261 54.393 54.000 0.220 0.000 0.799 150 D CB -1.931 38.939 40.800 0.117 0.000 0.437 150 D HN 0.626 nan 8.370 nan 0.000 0.185 151 H N 0.745 119.843 119.070 0.046 0.000 2.787 151 H HA 0.470 5.026 4.556 0.000 0.000 0.275 151 H C -2.424 172.779 175.328 -0.209 0.000 1.183 151 H CA -1.814 54.172 56.048 -0.104 0.000 1.290 151 H CB 0.223 29.940 29.762 -0.074 0.000 1.438 151 H HN 0.079 nan 8.280 nan 0.000 0.487 152 P HA -0.124 nan 4.420 nan 0.000 0.272 152 P C 0.111 176.978 177.300 -0.722 0.000 1.243 152 P CA 0.279 63.133 63.100 -0.411 0.000 0.803 152 P CB 0.330 31.894 31.700 -0.227 0.000 0.974 153 H N -3.304 115.717 119.070 -0.082 0.000 2.740 153 H HA -0.215 4.341 4.556 0.000 0.000 0.306 153 H C 0.293 175.599 175.328 -0.037 0.000 1.096 153 H CA 1.213 57.233 56.048 -0.046 0.000 1.155 153 H CB -2.604 27.162 29.762 0.007 0.000 1.367 153 H HN 0.513 nan 8.280 nan 0.000 0.387 154 Q N 1.214 120.914 119.800 -0.167 0.000 2.318 154 Q HA 0.651 4.991 4.340 0.000 0.000 0.222 154 Q C -0.007 175.768 176.000 -0.375 0.000 1.003 154 Q CA -0.138 55.536 55.803 -0.214 0.000 0.936 154 Q CB 1.358 29.573 28.738 -0.873 0.000 1.204 154 Q HN 0.973 nan 8.270 nan 0.000 0.524 155 A N 1.526 123.864 122.820 -0.803 0.000 3.318 155 A HA 0.391 4.711 4.320 0.000 0.000 0.209 155 A C -0.448 176.467 177.584 -1.115 0.000 1.102 155 A CA 0.443 52.017 52.037 -0.772 0.000 1.128 155 A CB -0.273 18.342 19.000 -0.641 0.000 1.310 155 A HN 0.898 nan 8.150 nan 0.000 0.726 156 Q N -0.594 118.759 119.800 -0.744 0.000 2.864 156 Q HA 0.175 4.515 4.340 0.000 0.000 0.241 156 Q C -1.506 174.539 176.000 0.075 0.000 0.920 156 Q CA 0.435 55.976 55.803 -0.437 0.000 0.932 156 Q CB 0.005 28.345 28.738 -0.664 0.000 1.847 156 Q HN 1.625 nan 8.270 nan 0.000 0.603 157 R N -0.506 120.097 120.500 0.172 0.000 2.284 157 R HA 0.172 4.512 4.340 0.000 0.000 0.156 157 R C -2.933 173.424 176.300 0.095 0.000 1.145 157 R CA -0.166 56.067 56.100 0.221 0.000 0.733 157 R CB -0.628 29.716 30.300 0.073 0.000 1.309 157 R HN 0.417 nan 8.270 nan 0.000 0.466 158 P HA -0.054 nan 4.420 nan 0.000 0.252 158 P C -0.402 176.908 177.300 0.018 0.000 1.635 158 P CA 0.359 63.485 63.100 0.044 0.000 1.206 158 P CB 0.297 32.024 31.700 0.045 0.000 1.911 159 E N 3.464 123.667 120.200 0.006 0.000 2.558 159 E HA -0.051 4.299 4.350 0.000 0.000 0.255 159 E C -0.476 176.114 176.600 -0.017 0.000 0.968 159 E CA 0.042 56.434 56.400 -0.014 0.000 0.939 159 E CB 0.343 30.033 29.700 -0.017 0.000 0.921 159 E HN 0.068 nan 8.360 nan 0.000 0.477 160 K N 4.464 124.848 120.400 -0.027 0.000 2.274 160 K HA 0.288 4.608 4.320 0.000 0.000 0.262 160 K C -0.372 176.213 176.600 -0.024 0.000 0.961 160 K CA -0.821 55.449 56.287 -0.027 0.000 0.833 160 K CB 1.289 33.765 32.500 -0.041 0.000 1.102 160 K HN 0.418 nan 8.250 nan 0.000 0.436 161 L N 0.000 121.213 121.223 -0.017 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 161 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502