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 1nb9_1_A DATA FIRST_RESID 9 DATA SEQUENCE RHLPYFCRGQ VVRGFGRGSK QLGIPTANFP EQVVDNLPAD ISTGIYYGWA DATA SEQUENCE SVGSGDVHKM VVSIGWNPYY KNTKKSMETH IMHTFKEDFY GEILNVAIVG DATA SEQUENCE YLRPEKNFDS LESLISAIQG DIEEAKKRLE LPEYLKIKED NFFQVSK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.225 176.300 -0.125 0.000 0.893 9 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 9 R CB 0.000 nan 30.300 nan 0.000 0.687 10 H N 1.030 120.107 119.070 0.013 0.000 2.524 10 H HA 0.618 5.177 4.556 0.006 0.000 0.299 10 H C -0.266 175.097 175.328 0.058 0.000 1.074 10 H CA 0.074 56.148 56.048 0.043 0.000 1.115 10 H CB 0.221 30.000 29.762 0.029 0.000 1.522 10 H HN 0.307 nan 8.280 nan 0.000 0.543 11 L N 2.255 123.536 121.223 0.097 0.000 2.322 11 L HA 0.396 4.739 4.340 0.006 0.000 0.279 11 L C -1.753 175.146 176.870 0.047 0.000 1.036 11 L CA -2.163 52.711 54.840 0.055 0.000 0.807 11 L CB 1.154 43.240 42.059 0.045 0.000 1.226 11 L HN 0.156 nan 8.230 nan 0.000 0.433 12 P HA 0.123 nan 4.420 nan 0.000 0.275 12 P C -1.541 175.586 177.300 -0.288 0.000 1.227 12 P CA -0.187 62.795 63.100 -0.196 0.000 0.781 12 P CB 0.819 32.323 31.700 -0.328 0.000 0.906 13 Y N 2.245 122.246 120.300 -0.498 0.000 2.335 13 Y HA 0.490 5.043 4.550 0.006 0.000 0.338 13 Y C -1.145 174.377 175.900 -0.630 0.000 0.977 13 Y CA -0.927 56.939 58.100 -0.391 0.000 1.114 13 Y CB 0.844 39.161 38.460 -0.238 0.000 1.182 13 Y HN 0.163 nan 8.280 nan 0.000 0.463 14 F N 5.558 124.956 119.950 -0.920 0.000 2.458 14 F HA 0.602 5.132 4.527 0.006 0.000 0.336 14 F C -0.126 175.172 175.800 -0.836 0.000 1.114 14 F CA -0.720 56.690 58.000 -0.983 0.000 0.987 14 F CB 1.141 39.383 39.000 -1.264 0.000 1.130 14 F HN 0.688 nan 8.300 nan 0.000 0.458 15 C N 1.943 121.093 119.300 -0.250 0.000 3.239 15 C HA 0.921 5.384 4.460 0.006 0.000 0.317 15 C C -1.154 173.898 174.990 0.102 0.000 1.310 15 C CA -1.281 57.688 59.018 -0.082 0.000 1.371 15 C CB 2.269 29.952 27.740 -0.096 0.000 1.714 15 C HN 0.956 nan 8.230 nan 0.000 0.473 16 R N 0.907 121.366 120.500 -0.069 0.000 2.673 16 R HA 0.830 5.174 4.340 0.006 0.000 0.281 16 R C -0.382 175.735 176.300 -0.305 0.000 0.991 16 R CA -0.323 55.742 56.100 -0.057 0.000 0.896 16 R CB 2.489 32.800 30.300 0.018 0.000 1.201 16 R HN 1.375 nan 8.270 nan 0.000 0.457 17 G N 0.892 109.577 108.800 -0.191 0.000 2.673 17 G HA2 0.214 4.177 3.960 0.006 0.000 0.292 17 G HA3 0.214 4.177 3.960 0.006 0.000 0.292 17 G C -1.423 173.652 174.900 0.291 0.000 1.450 17 G CA -0.810 44.217 45.100 -0.121 0.000 0.837 17 G HN 0.366 nan 8.290 nan 0.000 0.505 18 Q N -0.138 119.799 119.800 0.230 0.000 2.337 18 Q HA 0.293 4.636 4.340 0.006 0.000 0.270 18 Q C 0.036 176.223 176.000 0.311 0.000 1.002 18 Q CA -0.144 55.799 55.803 0.234 0.000 0.888 18 Q CB 1.965 30.799 28.738 0.160 0.000 1.222 18 Q HN 0.280 nan 8.270 nan 0.000 0.400 19 V N 4.190 124.255 119.914 0.251 0.000 2.455 19 V HA 0.174 4.297 4.120 0.006 0.000 0.273 19 V C 0.234 176.454 176.094 0.211 0.000 1.045 19 V CA -0.206 62.199 62.300 0.175 0.000 0.976 19 V CB 0.626 32.512 31.823 0.105 0.000 0.993 19 V HN 0.562 nan 8.190 nan 0.000 0.475 20 V N 3.160 123.197 119.914 0.206 0.000 3.001 20 V HA 0.676 4.799 4.120 0.006 0.000 0.314 20 V C -0.081 176.140 176.094 0.212 0.000 1.099 20 V CA -1.340 61.096 62.300 0.226 0.000 0.989 20 V CB 1.871 33.795 31.823 0.168 0.000 1.040 20 V HN 0.724 nan 8.190 nan 0.000 0.434 21 R N 0.709 121.241 120.500 0.053 0.000 2.679 21 R HA 0.617 4.960 4.340 0.006 0.000 0.269 21 R C 0.536 176.656 176.300 -0.300 0.000 1.076 21 R CA 0.540 56.566 56.100 -0.122 0.000 1.160 21 R CB 1.263 31.319 30.300 -0.407 0.000 1.054 21 R HN 1.138 nan 8.270 nan 0.000 0.507 22 G N 0.770 109.342 108.800 -0.382 0.000 3.075 22 G HA2 0.568 4.531 3.960 0.006 0.000 0.253 22 G HA3 0.568 4.531 3.960 0.006 0.000 0.253 22 G C -1.185 173.150 174.900 -0.943 0.000 1.353 22 G CA -0.559 44.221 45.100 -0.533 0.000 1.051 22 G HN 0.362 nan 8.290 nan 0.000 0.553 23 F N -1.335 118.622 119.950 0.012 0.000 2.712 23 F HA 0.726 5.257 4.527 0.007 0.000 0.367 23 F C 1.085 176.881 175.800 -0.006 0.000 1.132 23 F CA 0.219 58.208 58.000 -0.019 0.000 1.066 23 F CB 1.052 40.014 39.000 -0.063 0.000 1.416 23 F HN 1.097 nan 8.300 nan 0.000 0.515 24 G N 0.915 109.817 108.800 0.170 0.000 2.601 24 G HA2 -0.232 3.731 3.960 0.006 0.000 0.261 24 G HA3 -0.232 3.731 3.960 0.006 0.000 0.261 24 G C -0.697 174.228 174.900 0.042 0.000 1.289 24 G CA -0.629 44.526 45.100 0.091 0.000 0.920 24 G HN 0.699 nan 8.290 nan 0.000 0.571 25 R N 0.337 120.855 120.500 0.030 0.000 2.368 25 R HA 0.541 4.884 4.340 0.006 0.000 0.302 25 R C 0.840 177.140 176.300 -0.000 0.000 1.002 25 R CA -0.098 56.006 56.100 0.007 0.000 0.929 25 R CB 1.178 31.482 30.300 0.006 0.000 1.073 25 R HN 0.914 nan 8.270 nan 0.000 0.464 26 G N 0.293 109.084 108.800 -0.016 0.000 2.491 26 G HA2 -0.008 3.956 3.960 0.006 0.000 0.242 26 G HA3 -0.008 3.956 3.960 0.006 0.000 0.242 26 G C 0.890 175.779 174.900 -0.018 0.000 1.266 26 G CA -0.553 44.535 45.100 -0.019 0.000 0.844 26 G HN 0.699 nan 8.290 nan 0.000 0.571 27 S N 0.825 116.513 115.700 -0.021 0.000 2.603 27 S HA -0.035 4.438 4.470 0.006 0.000 0.229 27 S C 1.776 176.354 174.600 -0.037 0.000 0.972 27 S CA 0.563 58.744 58.200 -0.032 0.000 0.935 27 S CB -0.032 63.144 63.200 -0.040 0.000 0.769 27 S HN 0.655 nan 8.310 nan 0.000 0.536 28 K N 1.780 122.164 120.400 -0.028 0.000 2.173 28 K HA -0.272 4.051 4.320 0.006 0.000 0.207 28 K C 2.472 179.057 176.600 -0.024 0.000 1.046 28 K CA 1.908 58.181 56.287 -0.022 0.000 0.929 28 K CB -0.319 32.170 32.500 -0.018 0.000 0.720 28 K HN 0.848 nan 8.250 nan 0.000 0.453 29 Q N 0.433 120.218 119.800 -0.025 0.000 2.297 29 Q HA -0.150 4.193 4.340 0.006 0.000 0.208 29 Q C 1.420 177.401 176.000 -0.031 0.000 0.981 29 Q CA 1.267 57.056 55.803 -0.024 0.000 0.876 29 Q CB -0.182 28.544 28.738 -0.020 0.000 0.921 29 Q HN 0.339 nan 8.270 nan 0.000 0.446 30 L N -0.390 120.807 121.223 -0.043 0.000 2.607 30 L HA 0.372 4.715 4.340 0.006 0.000 0.228 30 L C 1.076 177.908 176.870 -0.064 0.000 1.123 30 L CA 0.217 55.022 54.840 -0.058 0.000 0.890 30 L CB 0.127 42.140 42.059 -0.077 0.000 1.103 30 L HN 0.518 nan 8.230 nan 0.000 0.468 31 G N 1.456 110.227 108.800 -0.048 0.000 2.148 31 G HA2 -0.283 3.681 3.960 0.006 0.000 0.254 31 G HA3 -0.283 3.681 3.960 0.006 0.000 0.254 31 G C 0.227 175.092 174.900 -0.058 0.000 0.981 31 G CA 0.088 45.165 45.100 -0.037 0.000 0.670 31 G HN 0.374 nan 8.290 nan 0.000 0.528 32 I N 1.768 122.275 120.570 -0.104 0.000 2.833 32 I HA 0.232 4.405 4.170 0.006 0.000 0.286 32 I C -2.222 173.838 176.117 -0.095 0.000 1.287 32 I CA -2.076 59.077 61.300 -0.246 0.000 1.046 32 I CB 1.485 39.260 38.000 -0.375 0.000 1.612 32 I HN -0.122 nan 8.210 nan 0.000 0.585 33 P HA 0.090 nan 4.420 nan 0.000 0.268 33 P C -0.318 177.055 177.300 0.123 0.000 1.205 33 P CA 0.262 63.396 63.100 0.057 0.000 0.771 33 P CB 0.706 32.419 31.700 0.022 0.000 0.858 34 T N -0.734 113.827 114.554 0.012 0.000 2.847 34 T HA 0.668 5.022 4.350 0.006 0.000 0.291 34 T C -0.209 174.445 174.700 -0.076 0.000 0.998 34 T CA -0.885 61.221 62.100 0.010 0.000 0.967 34 T CB 1.239 70.110 68.868 0.004 0.000 0.954 34 T HN 0.428 nan 8.240 nan 0.000 0.441 35 A N 4.229 126.982 122.820 -0.112 0.000 2.331 35 A HA 0.647 4.971 4.320 0.006 0.000 0.283 35 A C 0.165 177.625 177.584 -0.206 0.000 1.142 35 A CA -0.877 51.044 52.037 -0.193 0.000 0.812 35 A CB 0.236 19.136 19.000 -0.168 0.000 1.074 35 A HN 0.851 nan 8.150 nan 0.000 0.497 36 N N 0.791 119.401 118.700 -0.149 0.000 2.466 36 N HA 0.596 5.339 4.740 0.006 0.000 0.294 36 N C -1.282 174.199 175.510 -0.048 0.000 1.129 36 N CA -0.099 52.897 53.050 -0.090 0.000 0.931 36 N CB 1.083 39.591 38.487 0.034 0.000 1.193 36 N HN 0.440 nan 8.380 nan 0.000 0.500 37 F N 0.354 120.365 119.950 0.102 0.000 2.497 37 F HA 0.501 5.031 4.527 0.005 0.000 0.331 37 F C -1.675 174.197 175.800 0.120 0.000 1.060 37 F CA -2.157 55.908 58.000 0.109 0.000 0.989 37 F CB 0.168 39.230 39.000 0.105 0.000 1.245 37 F HN 0.224 nan 8.300 nan 0.000 0.486 38 P HA 0.040 nan 4.420 nan 0.000 0.268 38 P C 0.518 177.949 177.300 0.218 0.000 1.208 38 P CA 0.040 63.275 63.100 0.225 0.000 0.777 38 P CB 0.388 32.182 31.700 0.156 0.000 0.875 39 E N 2.660 122.988 120.200 0.212 0.000 2.209 39 E HA -0.321 4.032 4.350 0.006 0.000 0.196 39 E C 1.474 178.158 176.600 0.140 0.000 0.993 39 E CA 0.997 57.527 56.400 0.216 0.000 0.819 39 E CB -0.453 29.406 29.700 0.264 0.000 0.745 39 E HN 0.575 nan 8.360 nan 0.000 0.477 40 Q N 1.177 121.036 119.800 0.098 0.000 2.152 40 Q HA -0.183 4.160 4.340 0.006 0.000 0.206 40 Q C 2.221 178.246 176.000 0.041 0.000 0.985 40 Q CA 2.093 57.929 55.803 0.056 0.000 0.863 40 Q CB -0.450 28.310 28.738 0.037 0.000 0.904 40 Q HN 0.294 nan 8.270 nan 0.000 0.422 41 V N 1.184 121.117 119.914 0.032 0.000 2.323 41 V HA -0.202 3.921 4.120 0.006 0.000 0.244 41 V C 2.511 178.629 176.094 0.041 0.000 1.041 41 V CA 1.506 63.788 62.300 -0.031 0.000 1.025 41 V CB -0.334 31.344 31.823 -0.240 0.000 0.656 41 V HN 0.280 nan 8.190 nan 0.000 0.451 42 V N 0.293 120.269 119.914 0.104 0.000 2.343 42 V HA -0.254 3.869 4.120 0.006 0.000 0.247 42 V C 2.155 178.272 176.094 0.039 0.000 1.051 42 V CA 2.093 64.446 62.300 0.088 0.000 1.036 42 V CB -0.821 31.076 31.823 0.124 0.000 0.654 42 V HN 0.519 nan 8.190 nan 0.000 0.451 43 D N 0.184 120.621 120.400 0.061 0.000 2.309 43 D HA -0.102 4.542 4.640 0.006 0.000 0.212 43 D C 1.753 178.063 176.300 0.016 0.000 0.968 43 D CA 0.819 54.846 54.000 0.045 0.000 0.882 43 D CB -0.336 40.501 40.800 0.061 0.000 0.918 43 D HN 0.454 nan 8.370 nan 0.000 0.503 44 N N 0.000 118.710 118.700 0.017 0.000 2.280 44 N HA 0.056 4.799 4.740 0.006 0.000 0.192 44 N C 0.204 175.711 175.510 -0.005 0.000 1.109 44 N CA -0.087 52.975 53.050 0.019 0.000 0.855 44 N CB 0.968 39.482 38.487 0.044 0.000 0.974 44 N HN 0.212 nan 8.380 nan 0.000 0.482 45 L N 2.671 123.836 121.223 -0.096 0.000 2.525 45 L HA 0.080 4.423 4.340 0.006 0.000 0.278 45 L C -1.875 174.815 176.870 -0.300 0.000 1.218 45 L CA -1.143 53.495 54.840 -0.336 0.000 0.878 45 L CB -0.227 41.615 42.059 -0.362 0.000 1.127 45 L HN -0.194 nan 8.230 nan 0.000 0.492 46 P HA -0.029 nan 4.420 nan 0.000 0.266 46 P C 0.265 177.412 177.300 -0.255 0.000 1.195 46 P CA -0.013 62.853 63.100 -0.389 0.000 0.768 46 P CB 0.820 32.104 31.700 -0.693 0.000 0.838 47 A N 3.280 126.012 122.820 -0.147 0.000 2.032 47 A HA -0.244 4.080 4.320 0.006 0.000 0.221 47 A C 1.499 179.051 177.584 -0.053 0.000 1.165 47 A CA 2.250 54.245 52.037 -0.068 0.000 0.645 47 A CB -1.353 17.640 19.000 -0.012 0.000 0.807 47 A HN 0.719 nan 8.150 nan 0.000 0.453 48 D N -0.575 119.797 120.400 -0.046 0.000 2.347 48 D HA 0.028 4.672 4.640 0.006 0.000 0.215 48 D C 0.599 176.882 176.300 -0.028 0.000 0.976 48 D CA 0.259 54.260 54.000 0.002 0.000 0.884 48 D CB -0.386 40.470 40.800 0.093 0.000 0.915 48 D HN 0.481 nan 8.370 nan 0.000 0.526 49 I N 2.418 122.926 120.570 -0.103 0.000 2.352 49 I HA 0.014 4.187 4.170 0.006 0.000 0.303 49 I C 0.661 176.737 176.117 -0.069 0.000 1.194 49 I CA -0.508 60.719 61.300 -0.121 0.000 1.518 49 I CB -0.508 37.274 38.000 -0.364 0.000 1.489 49 I HN 0.108 nan 8.210 nan 0.000 0.702 50 S N 3.290 119.005 115.700 0.026 0.000 2.587 50 S HA 0.117 4.590 4.470 0.006 0.000 0.260 50 S C 0.698 175.335 174.600 0.062 0.000 1.353 50 S CA -0.778 57.426 58.200 0.008 0.000 0.995 50 S CB 0.518 63.715 63.200 -0.004 0.000 0.912 50 S HN 0.638 nan 8.310 nan 0.000 0.568 51 T N -1.273 113.227 114.554 -0.090 0.000 2.856 51 T HA 0.593 4.947 4.350 0.006 0.000 0.306 51 T C 0.782 175.586 174.700 0.173 0.000 1.062 51 T CA -0.040 62.008 62.100 -0.087 0.000 1.083 51 T CB 0.013 68.680 68.868 -0.334 0.000 0.984 51 T HN 1.945 nan 8.240 nan 0.000 0.542 52 G N 0.662 109.558 108.800 0.161 0.000 2.340 52 G HA2 0.318 4.281 3.960 0.006 0.000 0.282 52 G HA3 0.318 4.281 3.960 0.006 0.000 0.282 52 G C -1.762 173.133 174.900 -0.008 0.000 1.312 52 G CA -0.752 44.377 45.100 0.049 0.000 0.942 52 G HN 0.809 nan 8.290 nan 0.000 0.495 53 I N 0.870 121.230 120.570 -0.350 0.000 2.378 53 I HA 0.624 4.798 4.170 0.006 0.000 0.291 53 I C -0.621 175.272 176.117 -0.373 0.000 0.992 53 I CA -1.086 60.095 61.300 -0.198 0.000 1.154 53 I CB 0.629 38.526 38.000 -0.172 0.000 1.315 53 I HN 0.494 nan 8.210 nan 0.000 0.448 54 Y N 5.835 126.080 120.300 -0.092 0.000 2.630 54 Y HA 0.646 5.200 4.550 0.006 0.000 0.337 54 Y C -0.135 175.762 175.900 -0.004 0.000 1.051 54 Y CA -0.810 57.247 58.100 -0.071 0.000 1.121 54 Y CB 1.741 40.159 38.460 -0.070 0.000 1.299 54 Y HN 0.518 nan 8.280 nan 0.000 0.498 55 Y N -1.535 118.789 120.300 0.039 0.000 2.609 55 Y HA 0.991 5.545 4.550 0.006 0.000 0.342 55 Y C -0.192 175.617 175.900 -0.153 0.000 1.058 55 Y CA -1.240 56.806 58.100 -0.091 0.000 1.055 55 Y CB 1.674 40.028 38.460 -0.178 0.000 1.292 55 Y HN 0.786 nan 8.280 nan 0.000 0.476 56 G N -0.522 108.201 108.800 -0.128 0.000 2.441 56 G HA2 0.319 4.283 3.960 0.006 0.000 0.225 56 G HA3 0.319 4.283 3.960 0.006 0.000 0.225 56 G C -2.539 172.142 174.900 -0.366 0.000 1.200 56 G CA -1.188 43.756 45.100 -0.261 0.000 0.947 56 G HN 0.696 nan 8.290 nan 0.000 0.484 57 W N 0.249 121.643 121.300 0.156 0.000 2.844 57 W HA 0.780 5.443 4.660 0.005 0.000 0.340 57 W C 0.074 176.738 176.519 0.243 0.000 1.093 57 W CA -0.177 57.247 57.345 0.132 0.000 1.212 57 W CB 2.719 32.233 29.460 0.089 0.000 1.422 57 W HN 0.936 nan 8.180 nan 0.000 0.515 58 A N 1.761 124.808 122.820 0.378 0.000 2.549 58 A HA 0.859 5.183 4.320 0.006 0.000 0.297 58 A C -0.770 176.939 177.584 0.208 0.000 1.061 58 A CA -0.654 51.610 52.037 0.377 0.000 0.690 58 A CB 1.520 20.693 19.000 0.288 0.000 1.287 58 A HN 0.657 nan 8.150 nan 0.000 0.402 59 S N -0.180 115.685 115.700 0.275 0.000 2.595 59 S HA 0.810 5.284 4.470 0.006 0.000 0.281 59 S C -1.131 173.522 174.600 0.088 0.000 1.117 59 S CA -0.708 57.565 58.200 0.122 0.000 0.873 59 S CB 1.562 64.797 63.200 0.058 0.000 1.108 59 S HN 1.163 nan 8.310 nan 0.000 0.477 60 V N 2.410 122.316 119.914 -0.013 0.000 2.409 60 V HA 0.710 4.834 4.120 0.006 0.000 0.291 60 V C 1.338 177.397 176.094 -0.059 0.000 1.020 60 V CA 0.580 62.786 62.300 -0.156 0.000 0.848 60 V CB 0.319 31.803 31.823 -0.565 0.000 0.990 60 V HN 1.604 nan 8.190 nan 0.000 0.430 61 G N 5.231 114.016 108.800 -0.026 0.000 2.651 61 G HA2 -0.339 3.625 3.960 0.006 0.000 0.315 61 G HA3 -0.339 3.625 3.960 0.006 0.000 0.315 61 G C 0.968 175.862 174.900 -0.010 0.000 1.258 61 G CA 0.788 45.884 45.100 -0.007 0.000 1.002 61 G HN 1.519 nan 8.290 nan 0.000 0.551 62 S N 1.041 116.736 115.700 -0.008 0.000 2.597 62 S HA 0.543 5.016 4.470 0.006 0.000 0.224 62 S C 1.242 175.830 174.600 -0.021 0.000 0.955 62 S CA 0.777 58.967 58.200 -0.017 0.000 0.933 62 S CB 0.218 63.408 63.200 -0.015 0.000 0.788 62 S HN 1.707 nan 8.310 nan 0.000 0.488 63 G N 0.927 109.717 108.800 -0.016 0.000 2.683 63 G HA2 0.341 4.305 3.960 0.006 0.000 0.260 63 G HA3 0.341 4.305 3.960 0.006 0.000 0.260 63 G C -0.500 174.336 174.900 -0.107 0.000 1.238 63 G CA -0.473 44.609 45.100 -0.030 0.000 0.934 63 G HN 0.261 nan 8.290 nan 0.000 0.534 64 D N -1.286 118.999 120.400 -0.192 0.000 2.360 64 D HA 0.272 4.915 4.640 0.006 0.000 0.242 64 D C 0.380 176.300 176.300 -0.634 0.000 1.184 64 D CA -0.069 53.702 54.000 -0.381 0.000 0.930 64 D CB 1.446 41.993 40.800 -0.421 0.000 1.161 64 D HN 0.028 nan 8.370 nan 0.000 0.447 65 V N 2.637 122.162 119.914 -0.647 0.000 2.465 65 V HA 0.196 4.319 4.120 0.006 0.000 0.279 65 V C 0.191 175.928 176.094 -0.595 0.000 1.045 65 V CA -0.227 61.687 62.300 -0.644 0.000 0.938 65 V CB 0.804 32.140 31.823 -0.811 0.000 0.986 65 V HN 0.443 nan 8.190 nan 0.000 0.467 66 H N 2.576 121.666 119.070 0.034 0.000 2.797 66 H HA 0.496 5.055 4.556 0.005 0.000 0.372 66 H C -0.451 175.037 175.328 0.267 0.000 1.168 66 H CA -1.002 55.127 56.048 0.135 0.000 1.163 66 H CB 1.872 31.628 29.762 -0.009 0.000 1.778 66 H HN 0.538 nan 8.280 nan 0.000 0.551 67 K N 1.285 121.831 120.400 0.243 0.000 2.319 67 K HA 0.290 4.613 4.320 0.006 0.000 0.265 67 K C -0.005 176.578 176.600 -0.029 0.000 1.000 67 K CA -0.049 56.154 56.287 -0.139 0.000 0.943 67 K CB 0.419 32.783 32.500 -0.227 0.000 0.950 67 K HN 0.427 nan 8.250 nan 0.000 0.485 68 M N -1.105 118.444 119.600 -0.085 0.000 2.644 68 M HA 0.434 4.918 4.480 0.006 0.000 0.273 68 M C -1.205 175.112 176.300 0.028 0.000 1.253 68 M CA -1.179 54.123 55.300 0.003 0.000 0.852 68 M CB 1.267 33.905 32.600 0.063 0.000 1.708 68 M HN 0.248 nan 8.290 nan 0.000 0.471 69 V N -0.733 119.231 119.914 0.082 0.000 2.769 69 V HA 1.016 5.140 4.120 0.006 0.000 0.312 69 V C -1.079 175.078 176.094 0.106 0.000 1.061 69 V CA -0.870 61.495 62.300 0.107 0.000 0.931 69 V CB 1.763 33.649 31.823 0.104 0.000 1.010 69 V HN 0.876 nan 8.190 nan 0.000 0.433 70 V N 2.421 122.402 119.914 0.112 0.000 2.588 70 V HA 0.617 4.740 4.120 0.006 0.000 0.304 70 V C 0.025 176.190 176.094 0.118 0.000 1.042 70 V CA -0.177 62.179 62.300 0.093 0.000 0.877 70 V CB 2.025 33.888 31.823 0.066 0.000 0.996 70 V HN 1.114 nan 8.190 nan 0.000 0.425 71 S N 5.620 121.367 115.700 0.077 0.000 2.429 71 S HA 0.673 5.147 4.470 0.006 0.000 0.302 71 S C -0.656 173.975 174.600 0.052 0.000 1.115 71 S CA -0.507 57.738 58.200 0.074 0.000 1.095 71 S CB 0.238 63.465 63.200 0.045 0.000 0.987 71 S HN 0.528 nan 8.310 nan 0.000 0.474 72 I N 4.768 125.382 120.570 0.073 0.000 2.339 72 I HA 0.555 4.729 4.170 0.006 0.000 0.290 72 I C 0.829 176.894 176.117 -0.087 0.000 0.994 72 I CA -0.522 60.766 61.300 -0.020 0.000 1.191 72 I CB 1.551 39.528 38.000 -0.039 0.000 1.343 72 I HN 0.738 nan 8.210 nan 0.000 0.458 73 G N 4.718 113.431 108.800 -0.144 0.000 3.015 73 G HA2 0.556 4.519 3.960 0.006 0.000 0.281 73 G HA3 0.556 4.519 3.960 0.006 0.000 0.281 73 G C -2.121 172.613 174.900 -0.277 0.000 1.386 73 G CA -0.656 44.336 45.100 -0.180 0.000 0.959 73 G HN 0.498 nan 8.290 nan 0.000 0.522 74 W N 0.463 121.759 121.300 -0.007 0.000 2.351 74 W HA 0.403 5.066 4.660 0.006 0.000 0.311 74 W C 0.344 176.811 176.519 -0.086 0.000 1.168 74 W CA -0.643 56.681 57.345 -0.035 0.000 1.200 74 W CB 1.265 30.701 29.460 -0.039 0.000 1.221 74 W HN 0.326 nan 8.180 nan 0.000 0.519 75 N N 4.194 122.986 118.700 0.152 0.000 2.401 75 N HA 0.155 4.898 4.740 0.006 0.000 0.255 75 N C -1.527 173.900 175.510 -0.138 0.000 1.110 75 N CA -1.727 51.287 53.050 -0.061 0.000 0.949 75 N CB 1.271 39.666 38.487 -0.154 0.000 1.110 75 N HN 0.109 nan 8.380 nan 0.000 0.490 76 P HA -0.074 nan 4.420 nan 0.000 0.219 76 P C 0.143 177.203 177.300 -0.401 0.000 1.146 76 P CA 1.312 64.113 63.100 -0.497 0.000 0.808 76 P CB 0.089 31.253 31.700 -0.893 0.000 0.779 77 Y N -3.685 116.555 120.300 -0.100 0.000 2.458 77 Y HA 0.160 4.713 4.550 0.006 0.000 0.254 77 Y C 0.732 176.709 175.900 0.128 0.000 1.120 77 Y CA -0.403 57.660 58.100 -0.063 0.000 1.282 77 Y CB -0.441 37.931 38.460 -0.147 0.000 1.109 77 Y HN -0.118 nan 8.280 nan 0.000 0.526 78 Y N 1.790 122.172 120.300 0.137 0.000 2.420 78 Y HA 0.361 4.915 4.550 0.006 0.000 0.334 78 Y C 0.572 176.509 175.900 0.062 0.000 1.094 78 Y CA -2.805 55.352 58.100 0.095 0.000 1.126 78 Y CB 0.754 39.271 38.460 0.096 0.000 1.217 78 Y HN -0.022 nan 8.280 nan 0.000 0.462 79 K N 1.610 122.140 120.400 0.216 0.000 2.156 79 K HA 0.223 4.546 4.320 0.006 0.000 0.242 79 K C 0.020 176.687 176.600 0.113 0.000 1.033 79 K CA -0.334 56.023 56.287 0.117 0.000 0.878 79 K CB 0.356 32.896 32.500 0.067 0.000 1.057 79 K HN 0.765 nan 8.250 nan 0.000 0.505 80 N N -0.990 117.752 118.700 0.069 0.000 1.210 80 N HA -0.202 4.541 4.740 0.006 0.000 0.127 80 N C -0.781 174.769 175.510 0.068 0.000 0.844 80 N CA 1.510 54.597 53.050 0.062 0.000 0.899 80 N CB -1.415 37.116 38.487 0.073 0.000 1.086 80 N HN 0.827 nan 8.380 nan 0.000 0.588 81 T N 1.276 115.891 114.554 0.101 0.000 3.298 81 T HA 0.256 4.610 4.350 0.006 0.000 0.318 81 T C -0.708 174.163 174.700 0.286 0.000 1.165 81 T CA -0.629 61.536 62.100 0.108 0.000 1.557 81 T CB 0.729 69.592 68.868 -0.007 0.000 0.898 81 T HN 0.191 nan 8.240 nan 0.000 0.585 82 K N 1.796 122.371 120.400 0.293 0.000 2.098 82 K HA 0.573 4.897 4.320 0.006 0.000 0.258 82 K C 0.251 177.029 176.600 0.296 0.000 0.973 82 K CA -0.692 55.772 56.287 0.294 0.000 0.898 82 K CB 1.912 34.600 32.500 0.314 0.000 1.057 82 K HN 0.325 nan 8.250 nan 0.000 0.447 83 K N 0.499 120.984 120.400 0.143 0.000 2.132 83 K HA 0.417 4.740 4.320 0.006 0.000 0.241 83 K C -0.129 176.478 176.600 0.011 0.000 1.000 83 K CA -0.572 55.699 56.287 -0.027 0.000 0.911 83 K CB 1.286 33.657 32.500 -0.216 0.000 1.093 83 K HN 0.390 nan 8.250 nan 0.000 0.460 84 S N 0.611 116.290 115.700 -0.034 0.000 2.599 84 S HA 0.611 5.085 4.470 0.006 0.000 0.294 84 S C -1.232 173.369 174.600 0.002 0.000 1.094 84 S CA -0.818 57.390 58.200 0.014 0.000 0.931 84 S CB 1.393 64.604 63.200 0.018 0.000 1.093 84 S HN 0.592 nan 8.310 nan 0.000 0.488 85 M N 2.928 122.555 119.600 0.044 0.000 2.378 85 M HA 0.494 4.978 4.480 0.006 0.000 0.289 85 M C -2.048 174.259 176.300 0.012 0.000 1.136 85 M CA -0.224 55.096 55.300 0.034 0.000 0.917 85 M CB 1.726 34.378 32.600 0.087 0.000 1.669 85 M HN 0.794 nan 8.290 nan 0.000 0.461 86 E N 2.350 122.544 120.200 -0.011 0.000 2.331 86 E HA 0.647 5.000 4.350 0.006 0.000 0.275 86 E C -1.739 174.841 176.600 -0.032 0.000 0.895 86 E CA -0.924 55.449 56.400 -0.045 0.000 0.753 86 E CB 2.429 32.122 29.700 -0.013 0.000 1.216 86 E HN 0.527 nan 8.360 nan 0.000 0.434 87 T N 1.686 116.200 114.554 -0.066 0.000 2.812 87 T HA 0.267 4.620 4.350 0.006 0.000 0.282 87 T C -1.418 173.318 174.700 0.059 0.000 0.990 87 T CA -0.602 61.492 62.100 -0.009 0.000 0.960 87 T CB 0.709 69.531 68.868 -0.077 0.000 0.948 87 T HN 0.529 nan 8.240 nan 0.000 0.438 88 H N 3.200 122.281 119.070 0.019 0.000 2.504 88 H HA 0.578 5.138 4.556 0.006 0.000 0.322 88 H C -0.634 174.749 175.328 0.092 0.000 1.055 88 H CA -0.846 55.228 56.048 0.043 0.000 1.231 88 H CB 0.271 30.047 29.762 0.023 0.000 1.417 88 H HN 0.508 nan 8.280 nan 0.000 0.472 89 I N 5.495 125.820 120.570 -0.410 0.000 2.365 89 I HA 0.105 4.279 4.170 0.006 0.000 0.291 89 I C 0.133 176.009 176.117 -0.401 0.000 1.004 89 I CA -0.726 60.462 61.300 -0.187 0.000 1.311 89 I CB 1.134 39.249 38.000 0.192 0.000 1.401 89 I HN 0.613 nan 8.210 nan 0.000 0.491 90 M N 6.565 126.072 119.600 -0.154 0.000 3.596 90 M HA 0.158 4.642 4.480 0.006 0.000 0.219 90 M C -0.604 175.683 176.300 -0.021 0.000 1.471 90 M CA 0.557 55.822 55.300 -0.059 0.000 1.644 90 M CB -1.056 31.551 32.600 0.012 0.000 1.083 90 M HN 0.387 nan 8.290 nan 0.000 0.579 91 H N -1.550 117.389 119.070 -0.218 0.000 3.123 91 H HA 0.375 4.934 4.556 0.005 0.000 0.346 91 H C -1.093 174.039 175.328 -0.326 0.000 1.138 91 H CA -0.622 55.157 56.048 -0.449 0.000 1.273 91 H CB 1.288 30.396 29.762 -1.090 0.000 1.926 91 H HN 0.184 nan 8.280 nan 0.000 0.524 92 T N 5.790 119.829 114.554 -0.859 0.000 2.727 92 T HA 0.256 4.609 4.350 0.006 0.000 0.295 92 T C -0.407 173.881 174.700 -0.686 0.000 0.915 92 T CA -0.021 61.766 62.100 -0.522 0.000 1.066 92 T CB -0.560 68.107 68.868 -0.335 0.000 0.891 92 T HN 0.220 nan 8.240 nan 0.000 0.516 93 F N 2.167 122.017 119.950 -0.168 0.000 2.397 93 F HA 0.381 4.910 4.527 0.004 0.000 0.331 93 F C 1.701 177.504 175.800 0.005 0.000 1.090 93 F CA -0.867 57.137 58.000 0.005 0.000 1.065 93 F CB 1.267 40.394 39.000 0.212 0.000 1.184 93 F HN 0.344 nan 8.300 nan 0.000 0.499 94 K N 1.148 121.673 120.400 0.209 0.000 2.361 94 K HA 0.049 4.373 4.320 0.006 0.000 0.196 94 K C -0.009 176.672 176.600 0.135 0.000 1.039 94 K CA 0.587 56.947 56.287 0.121 0.000 1.001 94 K CB 0.188 32.741 32.500 0.087 0.000 0.795 94 K HN 0.770 nan 8.250 nan 0.000 0.495 95 E N 0.511 120.829 120.200 0.197 0.000 2.449 95 E HA 0.260 4.614 4.350 0.006 0.000 0.278 95 E C -1.290 175.386 176.600 0.126 0.000 0.992 95 E CA -0.862 55.621 56.400 0.139 0.000 0.807 95 E CB 0.965 30.740 29.700 0.124 0.000 1.350 95 E HN -0.249 nan 8.360 nan 0.000 0.462 96 D N 0.584 120.993 120.400 0.015 0.000 2.361 96 D HA 0.147 4.791 4.640 0.006 0.000 0.239 96 D C -0.057 176.189 176.300 -0.090 0.000 1.200 96 D CA 0.270 54.155 54.000 -0.192 0.000 0.915 96 D CB 0.259 40.996 40.800 -0.105 0.000 1.170 96 D HN 0.471 nan 8.370 nan 0.000 0.444 97 F N -1.620 118.156 119.950 -0.290 0.000 2.749 97 F HA 0.315 4.845 4.527 0.004 0.000 0.380 97 F C -0.639 175.039 175.800 -0.203 0.000 1.365 97 F CA -1.223 56.651 58.000 -0.210 0.000 1.186 97 F CB -0.779 38.066 39.000 -0.258 0.000 1.080 97 F HN -0.001 nan 8.300 nan 0.000 0.513 98 Y N 1.603 121.871 120.300 -0.053 0.000 2.610 98 Y HA 0.395 4.948 4.550 0.005 0.000 0.332 98 Y C 1.616 177.547 175.900 0.051 0.000 1.201 98 Y CA 1.194 59.276 58.100 -0.029 0.000 1.465 98 Y CB 0.818 39.237 38.460 -0.069 0.000 1.283 98 Y HN 0.631 nan 8.280 nan 0.000 0.563 99 G N 1.272 110.210 108.800 0.230 0.000 2.267 99 G HA2 -0.247 3.716 3.960 0.006 0.000 0.257 99 G HA3 -0.247 3.716 3.960 0.006 0.000 0.257 99 G C 0.245 175.234 174.900 0.148 0.000 0.998 99 G CA 0.031 45.232 45.100 0.168 0.000 0.620 99 G HN 0.493 nan 8.290 nan 0.000 0.529 100 E N 0.392 120.691 120.200 0.165 0.000 2.371 100 E HA 0.417 4.771 4.350 0.006 0.000 0.257 100 E C 0.721 177.405 176.600 0.141 0.000 1.134 100 E CA -0.474 56.006 56.400 0.134 0.000 0.919 100 E CB 0.693 30.468 29.700 0.124 0.000 1.025 100 E HN 0.219 nan 8.360 nan 0.000 0.438 101 I N 2.338 122.969 120.570 0.101 0.000 2.352 101 I HA 0.090 4.264 4.170 0.006 0.000 0.290 101 I C 0.247 176.444 176.117 0.134 0.000 1.036 101 I CA -0.766 60.608 61.300 0.123 0.000 1.336 101 I CB 0.064 38.105 38.000 0.068 0.000 1.407 101 I HN 0.279 nan 8.210 nan 0.000 0.497 102 L N 8.711 130.090 121.223 0.260 0.000 2.275 102 L HA 0.433 4.777 4.340 0.006 0.000 0.288 102 L C -0.279 176.828 176.870 0.395 0.000 1.046 102 L CA 0.091 55.099 54.840 0.281 0.000 0.805 102 L CB 0.438 42.673 42.059 0.294 0.000 1.193 102 L HN 0.421 nan 8.230 nan 0.000 0.426 103 N N 5.369 124.270 118.700 0.335 0.000 2.425 103 N HA 0.465 5.209 4.740 0.006 0.000 0.268 103 N C -0.961 174.952 175.510 0.673 0.000 0.991 103 N CA -0.320 52.982 53.050 0.420 0.000 0.931 103 N CB 2.261 40.862 38.487 0.190 0.000 1.130 103 N HN 0.533 nan 8.380 nan 0.000 0.493 104 V N -0.572 119.743 119.914 0.669 0.000 2.735 104 V HA 0.927 5.051 4.120 0.006 0.000 0.310 104 V C -0.778 175.473 176.094 0.262 0.000 1.061 104 V CA -0.910 61.710 62.300 0.534 0.000 0.913 104 V CB 1.562 33.634 31.823 0.415 0.000 1.005 104 V HN 0.661 nan 8.190 nan 0.000 0.428 105 A N 6.569 129.568 122.820 0.299 0.000 2.285 105 A HA 0.802 5.126 4.320 0.006 0.000 0.310 105 A C -0.436 177.103 177.584 -0.076 0.000 1.266 105 A CA -0.619 51.330 52.037 -0.147 0.000 0.832 105 A CB 0.434 19.503 19.000 0.115 0.000 1.163 105 A HN 0.942 nan 8.150 nan 0.000 0.499 106 I N 4.106 124.552 120.570 -0.206 0.000 2.312 106 I HA 0.184 4.357 4.170 0.006 0.000 0.291 106 I C 1.217 177.204 176.117 -0.217 0.000 1.031 106 I CA -0.223 60.987 61.300 -0.151 0.000 1.293 106 I CB 1.519 39.437 38.000 -0.137 0.000 1.403 106 I HN 0.592 nan 8.210 nan 0.000 0.484 107 V N 2.897 122.632 119.914 -0.298 0.000 3.570 107 V HA 0.576 4.700 4.120 0.006 0.000 0.257 107 V C 0.636 176.418 176.094 -0.520 0.000 1.272 107 V CA 0.467 62.570 62.300 -0.328 0.000 1.079 107 V CB 0.443 32.131 31.823 -0.225 0.000 0.829 107 V HN 0.725 nan 8.190 nan 0.000 0.454 108 G N -1.175 107.094 108.800 -0.884 0.000 2.692 108 G HA2 0.535 4.498 3.960 0.006 0.000 0.291 108 G HA3 0.535 4.498 3.960 0.006 0.000 0.291 108 G C -2.449 172.167 174.900 -0.474 0.000 1.423 108 G CA -0.745 43.863 45.100 -0.820 0.000 0.843 108 G HN 0.196 nan 8.290 nan 0.000 0.486 109 Y N 0.746 120.885 120.300 -0.268 0.000 2.377 109 Y HA 0.617 5.170 4.550 0.006 0.000 0.339 109 Y C 0.687 176.540 175.900 -0.079 0.000 1.011 109 Y CA -0.886 56.997 58.100 -0.363 0.000 1.093 109 Y CB 1.727 39.947 38.460 -0.399 0.000 1.201 109 Y HN 0.328 nan 8.280 nan 0.000 0.455 110 L N 4.392 125.340 121.223 -0.458 0.000 2.262 110 L HA 0.302 4.646 4.340 0.006 0.000 0.197 110 L C 0.090 176.704 176.870 -0.427 0.000 1.073 110 L CA 0.466 55.133 54.840 -0.289 0.000 0.800 110 L CB 0.114 42.056 42.059 -0.196 0.000 0.987 110 L HN 0.669 nan 8.230 nan 0.000 0.470 111 R N -1.302 118.702 120.500 -0.825 0.000 2.728 111 R HA 0.365 4.708 4.340 0.006 0.000 0.274 111 R C -3.088 172.891 176.300 -0.534 0.000 1.032 111 R CA -1.484 54.324 56.100 -0.487 0.000 0.866 111 R CB 0.547 30.723 30.300 -0.207 0.000 1.263 111 R HN -0.319 nan 8.270 nan 0.000 0.475 112 P HA 0.030 nan 4.420 nan 0.000 0.272 112 P C -0.723 176.554 177.300 -0.039 0.000 1.240 112 P CA -0.105 63.006 63.100 0.017 0.000 0.791 112 P CB 0.487 32.233 31.700 0.077 0.000 0.978 113 E N 0.741 120.944 120.200 0.006 0.000 2.418 113 E HA 0.071 4.425 4.350 0.006 0.000 0.261 113 E C -0.104 176.473 176.600 -0.038 0.000 1.070 113 E CA 0.438 56.845 56.400 0.011 0.000 0.931 113 E CB 0.325 30.051 29.700 0.044 0.000 0.954 113 E HN 0.339 nan 8.360 nan 0.000 0.439 114 K N 1.493 121.831 120.400 -0.103 0.000 2.482 114 K HA 0.351 4.675 4.320 0.006 0.000 0.257 114 K C -0.904 175.425 176.600 -0.451 0.000 0.969 114 K CA -0.921 55.161 56.287 -0.342 0.000 0.842 114 K CB 1.466 33.613 32.500 -0.587 0.000 1.359 114 K HN 0.278 nan 8.250 nan 0.000 0.441 115 N N 1.448 119.885 118.700 -0.438 0.000 2.455 115 N HA 0.353 5.097 4.740 0.006 0.000 0.280 115 N C -1.170 174.064 175.510 -0.461 0.000 1.055 115 N CA -0.037 52.838 53.050 -0.292 0.000 0.961 115 N CB 0.460 38.861 38.487 -0.143 0.000 1.121 115 N HN 0.289 nan 8.380 nan 0.000 0.476 116 F N -0.061 119.888 119.950 -0.000 0.000 2.492 116 F HA 0.215 4.746 4.527 0.006 0.000 0.327 116 F C 1.285 177.083 175.800 -0.002 0.000 1.079 116 F CA -0.984 57.014 58.000 -0.004 0.000 0.967 116 F CB 1.433 40.428 39.000 -0.008 0.000 1.169 116 F HN 0.410 nan 8.300 nan 0.000 0.472 117 D N -1.164 119.342 120.400 0.177 0.000 2.349 117 D HA 0.109 4.752 4.640 0.006 0.000 0.215 117 D C 0.046 176.396 176.300 0.084 0.000 1.016 117 D CA 0.316 54.373 54.000 0.096 0.000 0.870 117 D CB 0.089 40.926 40.800 0.061 0.000 0.917 117 D HN 0.310 nan 8.370 nan 0.000 0.524 118 S N -1.655 114.105 115.700 0.101 0.000 2.570 118 S HA 0.309 4.782 4.470 0.006 0.000 0.270 118 S C 0.332 174.944 174.600 0.020 0.000 1.149 118 S CA -0.984 57.246 58.200 0.049 0.000 0.837 118 S CB 0.902 64.119 63.200 0.029 0.000 1.124 118 S HN 0.006 nan 8.310 nan 0.000 0.465 119 L N 1.052 122.271 121.223 -0.006 0.000 2.131 119 L HA -0.071 4.272 4.340 0.006 0.000 0.210 119 L C 2.837 179.659 176.870 -0.080 0.000 1.092 119 L CA 1.954 56.768 54.840 -0.043 0.000 0.759 119 L CB -0.359 41.681 42.059 -0.032 0.000 0.903 119 L HN 1.012 nan 8.230 nan 0.000 0.435 120 E N -0.399 119.768 120.200 -0.055 0.000 2.058 120 E HA -0.229 4.125 4.350 0.006 0.000 0.194 120 E C 2.131 178.671 176.600 -0.100 0.000 0.997 120 E CA 1.739 58.100 56.400 -0.064 0.000 0.801 120 E CB 0.102 29.782 29.700 -0.034 0.000 0.746 120 E HN 0.390 nan 8.360 nan 0.000 0.450 121 S N 0.625 116.275 115.700 -0.084 0.000 2.383 121 S HA -0.130 4.343 4.470 0.006 0.000 0.227 121 S C 1.818 176.135 174.600 -0.471 0.000 1.026 121 S CA 0.861 58.988 58.200 -0.122 0.000 0.981 121 S CB -0.267 62.991 63.200 0.096 0.000 0.818 121 S HN 0.284 nan 8.310 nan 0.000 0.472 122 L N 1.992 122.882 121.223 -0.554 0.000 2.017 122 L HA 0.034 4.378 4.340 0.006 0.000 0.208 122 L C 1.890 178.441 176.870 -0.532 0.000 1.073 122 L CA 1.639 55.955 54.840 -0.874 0.000 0.745 122 L CB -0.548 41.266 42.059 -0.409 0.000 0.894 122 L HN 0.260 nan 8.230 nan 0.000 0.432 123 I N -1.124 119.263 120.570 -0.305 0.000 2.252 123 I HA -0.269 3.904 4.170 0.006 0.000 0.245 123 I C 2.669 178.662 176.117 -0.206 0.000 1.102 123 I CA 1.421 62.593 61.300 -0.215 0.000 1.385 123 I CB -0.454 37.460 38.000 -0.143 0.000 1.064 123 I HN 0.382 nan 8.210 nan 0.000 0.414 124 S N 0.647 116.227 115.700 -0.199 0.000 2.382 124 S HA -0.185 4.288 4.470 0.006 0.000 0.228 124 S C 2.212 176.714 174.600 -0.163 0.000 1.027 124 S CA 1.423 59.535 58.200 -0.148 0.000 0.991 124 S CB -0.189 62.945 63.200 -0.110 0.000 0.823 124 S HN 0.461 nan 8.310 nan 0.000 0.469 125 A N 1.364 124.025 122.820 -0.264 0.000 1.902 125 A HA 0.033 4.357 4.320 0.006 0.000 0.217 125 A C 2.131 179.619 177.584 -0.161 0.000 1.181 125 A CA 1.489 53.397 52.037 -0.214 0.000 0.623 125 A CB -0.761 18.020 19.000 -0.366 0.000 0.818 125 A HN 0.628 nan 8.150 nan 0.000 0.443 126 I N -0.618 119.827 120.570 -0.207 0.000 2.226 126 I HA -0.312 3.861 4.170 0.006 0.000 0.245 126 I C 2.788 178.833 176.117 -0.120 0.000 1.100 126 I CA 1.529 62.741 61.300 -0.147 0.000 1.374 126 I CB -0.450 37.450 38.000 -0.168 0.000 1.057 126 I HN 0.435 nan 8.210 nan 0.000 0.413 127 Q N 0.464 120.190 119.800 -0.124 0.000 2.124 127 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 127 Q C 2.374 178.330 176.000 -0.073 0.000 0.977 127 Q CA 1.591 57.337 55.803 -0.094 0.000 0.850 127 Q CB -0.417 28.268 28.738 -0.089 0.000 0.901 127 Q HN 0.648 nan 8.270 nan 0.000 0.429 128 G N 1.026 109.781 108.800 -0.075 0.000 2.422 128 G HA2 -0.263 3.701 3.960 0.006 0.000 0.218 128 G HA3 -0.263 3.701 3.960 0.006 0.000 0.218 128 G C 0.895 175.757 174.900 -0.065 0.000 1.146 128 G CA 1.000 46.063 45.100 -0.061 0.000 0.769 128 G HN 0.233 nan 8.290 nan 0.000 0.547 129 D N 0.721 121.081 120.400 -0.065 0.000 2.104 129 D HA -0.090 4.553 4.640 0.006 0.000 0.194 129 D C 2.533 178.791 176.300 -0.070 0.000 0.994 129 D CA 0.573 54.532 54.000 -0.068 0.000 0.830 129 D CB -0.220 40.548 40.800 -0.052 0.000 0.959 129 D HN 0.358 nan 8.370 nan 0.000 0.452 130 I N 1.198 121.739 120.570 -0.048 0.000 2.163 130 I HA -0.231 3.943 4.170 0.006 0.000 0.243 130 I C 2.331 178.417 176.117 -0.052 0.000 1.085 130 I CA 1.039 62.325 61.300 -0.022 0.000 1.347 130 I CB -0.077 37.930 38.000 0.011 0.000 1.044 130 I HN -0.092 nan 8.210 nan 0.000 0.408 131 E N 0.385 120.551 120.200 -0.057 0.000 2.077 131 E HA -0.267 4.087 4.350 0.006 0.000 0.193 131 E C 1.982 178.526 176.600 -0.093 0.000 0.989 131 E CA 1.257 57.620 56.400 -0.062 0.000 0.800 131 E CB -0.261 29.409 29.700 -0.050 0.000 0.746 131 E HN 0.431 nan 8.360 nan 0.000 0.452 132 E N 0.945 121.075 120.200 -0.116 0.000 2.072 132 E HA -0.073 4.281 4.350 0.006 0.000 0.191 132 E C 1.896 178.331 176.600 -0.275 0.000 0.985 132 E CA 1.334 57.637 56.400 -0.161 0.000 0.801 132 E CB -0.281 29.330 29.700 -0.150 0.000 0.750 132 E HN 0.166 nan 8.360 nan 0.000 0.452 133 A N 0.965 123.604 122.820 -0.300 0.000 1.908 133 A HA -0.254 4.070 4.320 0.006 0.000 0.218 133 A C 2.085 179.468 177.584 -0.336 0.000 1.181 133 A CA 2.017 53.786 52.037 -0.447 0.000 0.627 133 A CB -0.529 18.336 19.000 -0.226 0.000 0.818 133 A HN 0.239 nan 8.150 nan 0.000 0.445 134 K N -0.246 120.039 120.400 -0.192 0.000 2.103 134 K HA -0.161 4.163 4.320 0.006 0.000 0.207 134 K C 2.077 178.612 176.600 -0.109 0.000 1.048 134 K CA 1.755 57.964 56.287 -0.131 0.000 0.930 134 K CB -0.165 32.295 32.500 -0.067 0.000 0.716 134 K HN 0.475 nan 8.250 nan 0.000 0.444 135 K N 0.391 120.720 120.400 -0.118 0.000 2.062 135 K HA -0.058 4.265 4.320 0.006 0.000 0.205 135 K C 2.155 178.715 176.600 -0.068 0.000 1.051 135 K CA 1.001 57.244 56.287 -0.073 0.000 0.941 135 K CB -0.020 32.438 32.500 -0.070 0.000 0.719 135 K HN 0.077 nan 8.250 nan 0.000 0.440 136 R N 0.741 121.135 120.500 -0.177 0.000 2.115 136 R HA -0.020 4.324 4.340 0.006 0.000 0.230 136 R C 2.067 178.416 176.300 0.082 0.000 1.111 136 R CA 0.845 56.875 56.100 -0.118 0.000 0.976 136 R CB -0.247 29.776 30.300 -0.461 0.000 0.870 136 R HN 0.163 nan 8.270 nan 0.000 0.445 137 L N 0.907 122.110 121.223 -0.035 0.000 2.551 137 L HA -0.056 4.288 4.340 0.006 0.000 0.228 137 L C 1.690 178.725 176.870 0.276 0.000 1.153 137 L CA 0.523 55.425 54.840 0.103 0.000 0.851 137 L CB -0.052 41.834 42.059 -0.287 0.000 0.959 137 L HN 0.063 nan 8.230 nan 0.000 0.451 138 E N 0.092 120.403 120.200 0.184 0.000 2.435 138 E HA 0.087 4.441 4.350 0.006 0.000 0.195 138 E C 0.738 177.444 176.600 0.177 0.000 1.029 138 E CA 0.104 56.614 56.400 0.183 0.000 0.865 138 E CB 0.176 29.941 29.700 0.107 0.000 0.833 138 E HN 0.418 nan 8.360 nan 0.000 0.510 139 L N 2.463 123.808 121.223 0.202 0.000 2.499 139 L HA -0.011 4.332 4.340 0.006 0.000 0.273 139 L C -1.218 175.712 176.870 0.100 0.000 1.195 139 L CA -1.116 53.799 54.840 0.124 0.000 0.882 139 L CB 0.258 42.381 42.059 0.107 0.000 1.133 139 L HN -0.134 nan 8.230 nan 0.000 0.483 140 P HA -0.231 nan 4.420 nan 0.000 0.217 140 P C 1.263 178.580 177.300 0.028 0.000 1.148 140 P CA 1.117 64.246 63.100 0.047 0.000 0.828 140 P CB 0.171 31.882 31.700 0.018 0.000 0.783 141 E N -1.491 118.659 120.200 -0.084 0.000 2.153 141 E HA -0.215 4.139 4.350 0.006 0.000 0.194 141 E C 1.138 177.707 176.600 -0.051 0.000 0.988 141 E CA 1.134 57.436 56.400 -0.163 0.000 0.811 141 E CB -0.331 29.138 29.700 -0.385 0.000 0.746 141 E HN 0.224 nan 8.360 nan 0.000 0.466 142 Y N -0.568 119.868 120.300 0.227 0.000 2.441 142 Y HA 0.093 4.647 4.550 0.006 0.000 0.288 142 Y C 1.877 178.074 175.900 0.495 0.000 1.118 142 Y CA -0.003 58.308 58.100 0.351 0.000 1.215 142 Y CB -0.520 38.151 38.460 0.351 0.000 1.118 142 Y HN 0.082 nan 8.280 nan 0.000 0.547 143 L N 1.783 123.315 121.223 0.515 0.000 2.081 143 L HA -0.241 4.102 4.340 0.006 0.000 0.212 143 L C 2.303 179.251 176.870 0.131 0.000 1.080 143 L CA 2.029 57.111 54.840 0.404 0.000 0.754 143 L CB -0.775 41.436 42.059 0.253 0.000 0.893 143 L HN 0.327 nan 8.230 nan 0.000 0.433 144 K N -1.299 119.176 120.400 0.124 0.000 2.209 144 K HA -0.145 4.179 4.320 0.006 0.000 0.204 144 K C 1.758 178.372 176.600 0.024 0.000 1.048 144 K CA 1.409 57.722 56.287 0.044 0.000 0.940 144 K CB -0.457 32.082 32.500 0.065 0.000 0.729 144 K HN 0.260 nan 8.250 nan 0.000 0.451 145 I N 2.244 122.883 120.570 0.115 0.000 2.614 145 I HA -0.148 4.026 4.170 0.006 0.000 0.258 145 I C 2.310 178.418 176.117 -0.016 0.000 1.189 145 I CA 1.140 62.555 61.300 0.193 0.000 1.462 145 I CB -0.972 37.293 38.000 0.440 0.000 1.092 145 I HN 0.329 nan 8.210 nan 0.000 0.442 146 K N 1.242 121.250 120.400 -0.653 0.000 2.160 146 K HA -0.185 4.139 4.320 0.006 0.000 0.206 146 K C 1.193 177.573 176.600 -0.366 0.000 1.047 146 K CA 1.236 56.914 56.287 -1.015 0.000 0.930 146 K CB 0.246 31.894 32.500 -1.420 0.000 0.720 146 K HN 0.289 nan 8.250 nan 0.000 0.450 147 E N 0.904 121.010 120.200 -0.156 0.000 2.463 147 E HA -0.006 4.347 4.350 0.006 0.000 0.193 147 E C -0.217 176.427 176.600 0.072 0.000 1.041 147 E CA -0.021 56.354 56.400 -0.042 0.000 0.879 147 E CB 0.002 29.666 29.700 -0.061 0.000 0.997 147 E HN 0.327 nan 8.360 nan 0.000 0.478 148 D N 1.344 121.855 120.400 0.186 0.000 2.449 148 D HA -0.042 4.601 4.640 0.006 0.000 0.236 148 D C 0.810 177.171 176.300 0.102 0.000 1.149 148 D CA 0.054 54.142 54.000 0.146 0.000 0.878 148 D CB 0.811 41.724 40.800 0.189 0.000 1.198 148 D HN -0.165 nan 8.370 nan 0.000 0.446 149 N N 2.412 121.112 118.700 0.000 0.000 2.348 149 N HA -0.186 4.557 4.740 0.006 0.000 0.185 149 N C 1.362 176.826 175.510 -0.076 0.000 1.019 149 N CA 0.327 53.356 53.050 -0.036 0.000 0.880 149 N CB -0.415 38.035 38.487 -0.063 0.000 0.965 149 N HN 0.493 nan 8.380 nan 0.000 0.437 150 F N 0.555 120.312 119.950 -0.323 0.000 2.087 150 F HA -0.230 4.301 4.527 0.007 0.000 0.299 150 F C 1.641 177.218 175.800 -0.371 0.000 1.100 150 F CA 1.524 59.239 58.000 -0.475 0.000 1.226 150 F CB -0.341 38.160 39.000 -0.832 0.000 0.983 150 F HN -0.076 nan 8.300 nan 0.000 0.479 151 F N 0.085 120.009 119.950 -0.043 0.000 2.335 151 F HA 0.000 4.530 4.527 0.005 0.000 0.296 151 F C 2.509 178.220 175.800 -0.149 0.000 1.091 151 F CA 1.018 58.940 58.000 -0.130 0.000 1.399 151 F CB -1.091 37.911 39.000 0.004 0.000 1.067 151 F HN -0.045 nan 8.300 nan 0.000 0.520 152 Q N -0.365 119.476 119.800 0.070 0.000 2.224 152 Q HA -0.132 4.212 4.340 0.006 0.000 0.203 152 Q C 2.402 178.373 176.000 -0.050 0.000 0.970 152 Q CA 1.011 56.815 55.803 0.001 0.000 0.865 152 Q CB -0.261 28.475 28.738 -0.004 0.000 0.922 152 Q HN 0.299 nan 8.270 nan 0.000 0.445 153 V N -0.130 119.726 119.914 -0.098 0.000 2.667 153 V HA -0.194 3.930 4.120 0.006 0.000 0.252 153 V C 1.591 177.611 176.094 -0.122 0.000 1.065 153 V CA 1.997 64.227 62.300 -0.116 0.000 1.083 153 V CB -0.119 31.617 31.823 -0.143 0.000 0.692 153 V HN 0.396 nan 8.190 nan 0.000 0.468 154 S N 0.239 115.849 115.700 -0.149 0.000 2.453 154 S HA 0.013 4.487 4.470 0.006 0.000 0.231 154 S C 0.927 175.488 174.600 -0.065 0.000 1.005 154 S CA 0.433 58.556 58.200 -0.127 0.000 0.949 154 S CB -0.218 62.889 63.200 -0.156 0.000 0.774 154 S HN 0.702 nan 8.310 nan 0.000 0.510 155 K N 0.000 120.370 120.400 -0.049 0.000 2.780 155 K HA 0.000 4.324 4.320 0.006 0.000 0.191 155 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 155 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543