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 3koj_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHSHXNSCIL QATVVEAPQL RYAQDNQTPV AEXVVQFPGL SSXDAPARLK DATA SEQUENCE VVGWGAVAQE LQDRCRLNDE VVLEGRLRIX XXXXXXXXXX KQTELTVTRV DATA SEQUENCE HH 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.128 175.328 -0.334 0.000 0.993 -3 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 -3 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 -2 H N 1.651 120.448 119.070 -0.456 0.000 2.472 -2 H HA 0.126 4.682 4.556 -0.000 0.000 0.338 -2 H C 0.950 176.066 175.328 -0.353 0.000 1.133 -2 H CA 0.367 56.236 56.048 -0.298 0.000 1.216 -2 H CB 2.359 32.006 29.762 -0.192 0.000 1.497 -2 H HN 0.675 nan 8.280 nan 0.000 0.500 -1 S N 2.053 117.763 115.700 0.017 0.000 2.414 -1 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 -1 S C 0.569 175.230 174.600 0.102 0.000 1.022 -1 S CA 0.591 58.831 58.200 0.066 0.000 0.958 -1 S CB -0.061 63.238 63.200 0.166 0.000 0.797 -1 S HN 0.556 nan 8.310 nan 0.000 0.493 3 S N 1.982 117.664 115.700 -0.029 0.000 2.520 3 S HA 0.612 5.082 4.470 -0.000 0.000 0.324 3 S C -0.657 173.921 174.600 -0.037 0.000 1.069 3 S CA -0.204 57.979 58.200 -0.028 0.000 1.121 3 S CB -0.230 62.958 63.200 -0.019 0.000 0.971 3 S HN 0.429 nan 8.310 nan 0.000 0.463 4 C N 6.747 126.020 119.300 -0.045 0.000 2.301 4 C HA 0.577 5.037 4.460 -0.000 0.000 0.323 4 C C -0.181 174.764 174.990 -0.075 0.000 1.265 4 C CA -0.897 58.084 59.018 -0.063 0.000 1.503 4 C CB -0.614 27.086 27.740 -0.067 0.000 2.195 4 C HN 0.799 nan 8.230 nan 0.000 0.477 5 I N 4.638 125.156 120.570 -0.086 0.000 2.382 5 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 5 I C -0.642 175.396 176.117 -0.133 0.000 1.002 5 I CA -0.187 61.058 61.300 -0.091 0.000 1.135 5 I CB 0.995 38.954 38.000 -0.068 0.000 1.288 5 I HN 0.442 nan 8.210 nan 0.000 0.448 6 L N 5.967 127.092 121.223 -0.162 0.000 2.386 6 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 6 L C -0.412 176.362 176.870 -0.160 0.000 0.993 6 L CA -0.570 54.127 54.840 -0.238 0.000 0.819 6 L CB 2.250 44.046 42.059 -0.439 0.000 1.294 6 L HN 0.549 nan 8.230 nan 0.000 0.414 7 Q N 2.239 121.963 119.800 -0.127 0.000 2.303 7 Q HA 0.757 5.097 4.340 -0.000 0.000 0.257 7 Q C -1.104 174.887 176.000 -0.015 0.000 0.941 7 Q CA -0.314 55.460 55.803 -0.048 0.000 0.931 7 Q CB 1.667 30.393 28.738 -0.020 0.000 1.215 7 Q HN 0.779 nan 8.270 nan 0.000 0.437 8 A N 2.920 125.754 122.820 0.024 0.000 2.588 8 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 8 A C -1.145 176.490 177.584 0.084 0.000 1.136 8 A CA -0.682 51.415 52.037 0.100 0.000 0.681 8 A CB 2.056 21.138 19.000 0.136 0.000 1.282 8 A HN 0.601 nan 8.150 nan 0.000 0.421 9 T N 0.955 115.569 114.554 0.100 0.000 2.797 9 T HA 0.501 4.851 4.350 -0.000 0.000 0.279 9 T C -0.305 174.433 174.700 0.063 0.000 0.991 9 T CA -0.321 61.820 62.100 0.068 0.000 0.979 9 T CB 1.260 70.162 68.868 0.057 0.000 0.943 9 T HN 0.591 nan 8.240 nan 0.000 0.444 10 V N 4.561 124.505 119.914 0.049 0.000 2.479 10 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 10 V C 1.357 177.470 176.094 0.031 0.000 1.031 10 V CA 0.190 62.515 62.300 0.041 0.000 1.038 10 V CB 0.571 32.416 31.823 0.037 0.000 0.981 10 V HN 0.887 nan 8.190 nan 0.000 0.478 11 V N 1.399 121.329 119.914 0.027 0.000 3.556 11 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 11 V C 0.412 176.512 176.094 0.009 0.000 1.422 11 V CA 0.180 62.490 62.300 0.016 0.000 1.038 11 V CB 0.165 31.996 31.823 0.012 0.000 0.850 11 V HN 0.804 nan 8.190 nan 0.000 0.437 12 E N 1.222 121.428 120.200 0.010 0.000 2.281 12 E HA 0.689 5.038 4.350 -0.000 0.000 0.266 12 E C -0.095 176.506 176.600 0.001 0.000 0.893 12 E CA -0.345 56.057 56.400 0.003 0.000 0.798 12 E CB 1.933 31.633 29.700 0.000 0.000 1.245 12 E HN 0.557 nan 8.360 nan 0.000 0.410 13 A N 5.451 128.269 122.820 -0.002 0.000 2.531 13 A HA 0.249 4.569 4.320 -0.000 0.000 0.236 13 A C -2.058 175.518 177.584 -0.013 0.000 1.062 13 A CA -0.808 51.225 52.037 -0.006 0.000 0.760 13 A CB -0.283 18.713 19.000 -0.008 0.000 0.995 13 A HN 0.477 nan 8.150 nan 0.000 0.501 14 P HA 0.107 nan 4.420 nan 0.000 0.268 14 P C -1.000 176.275 177.300 -0.041 0.000 1.204 14 P CA 0.230 63.312 63.100 -0.030 0.000 0.768 14 P CB 0.631 32.315 31.700 -0.027 0.000 0.842 15 Q N 2.147 121.913 119.800 -0.057 0.000 2.340 15 Q HA 0.501 4.841 4.340 -0.000 0.000 0.268 15 Q C -0.417 175.526 176.000 -0.095 0.000 1.031 15 Q CA -0.762 55.004 55.803 -0.062 0.000 0.804 15 Q CB 2.588 31.294 28.738 -0.053 0.000 1.286 15 Q HN 0.518 nan 8.270 nan 0.000 0.448 16 L N 3.042 124.207 121.223 -0.097 0.000 2.325 16 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 16 L C -0.136 176.651 176.870 -0.139 0.000 1.023 16 L CA -0.519 54.233 54.840 -0.146 0.000 0.811 16 L CB 1.290 43.259 42.059 -0.149 0.000 1.249 16 L HN 0.639 nan 8.230 nan 0.000 0.431 17 R N 1.702 122.080 120.500 -0.203 0.000 2.781 17 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 17 R C -1.989 174.170 176.300 -0.235 0.000 1.025 17 R CA -0.931 55.090 56.100 -0.132 0.000 0.914 17 R CB 1.238 31.485 30.300 -0.088 0.000 1.236 17 R HN 0.288 nan 8.270 nan 0.000 0.465 18 Y N 0.410 120.682 120.300 -0.047 0.000 2.342 18 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 18 Y C 0.825 176.719 175.900 -0.008 0.000 1.067 18 Y CA 0.072 58.159 58.100 -0.023 0.000 1.128 18 Y CB 2.119 40.579 38.460 0.000 0.000 1.200 18 Y HN 0.901 nan 8.280 nan 0.000 0.464 19 A N 2.465 125.377 122.820 0.152 0.000 2.307 19 A HA 0.012 4.332 4.320 -0.000 0.000 0.271 19 A C 1.526 179.214 177.584 0.172 0.000 1.188 19 A CA 0.278 52.417 52.037 0.170 0.000 0.810 19 A CB 0.023 19.218 19.000 0.324 0.000 1.123 19 A HN 0.966 nan 8.150 nan 0.000 0.509 20 Q N -0.409 119.487 119.800 0.160 0.000 2.152 20 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 20 Q C 0.733 176.793 176.000 0.101 0.000 0.985 20 Q CA 2.085 57.957 55.803 0.114 0.000 0.863 20 Q CB -0.680 28.119 28.738 0.101 0.000 0.904 20 Q HN 0.788 nan 8.270 nan 0.000 0.422 21 D N 0.355 120.827 120.400 0.120 0.000 2.378 21 D HA -0.125 4.515 4.640 -0.000 0.000 0.227 21 D C -0.370 175.981 176.300 0.085 0.000 1.012 21 D CA 0.483 54.539 54.000 0.095 0.000 0.905 21 D CB -0.838 40.023 40.800 0.103 0.000 0.895 21 D HN 0.504 nan 8.370 nan 0.000 0.532 22 N N 0.167 118.930 118.700 0.105 0.000 2.701 22 N HA -0.285 4.454 4.740 -0.000 0.000 0.250 22 N C 0.590 176.087 175.510 -0.021 0.000 1.046 22 N CA 0.906 53.981 53.050 0.042 0.000 0.733 22 N CB -0.667 37.801 38.487 -0.030 0.000 0.973 22 N HN 0.734 nan 8.380 nan 0.000 0.541 23 Q N -3.284 116.624 119.800 0.181 0.000 2.225 23 Q HA 0.075 4.415 4.340 -0.000 0.000 0.230 23 Q C -0.496 175.756 176.000 0.421 0.000 0.729 23 Q CA -0.118 55.801 55.803 0.194 0.000 0.918 23 Q CB 0.406 29.206 28.738 0.102 0.000 1.262 23 Q HN 0.049 nan 8.270 nan 0.000 0.473 24 T N 4.730 119.505 114.554 0.368 0.000 2.728 24 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 24 T C -2.682 172.068 174.700 0.083 0.000 0.940 24 T CA -1.356 60.900 62.100 0.259 0.000 1.013 24 T CB 1.391 70.428 68.868 0.281 0.000 0.912 24 T HN 0.087 nan 8.240 nan 0.000 0.484 25 P HA 0.314 nan 4.420 nan 0.000 0.271 25 P C -0.931 176.170 177.300 -0.332 0.000 1.216 25 P CA -0.468 62.321 63.100 -0.519 0.000 0.776 25 P CB 0.731 32.172 31.700 -0.431 0.000 0.881 26 V N 2.307 121.954 119.914 -0.446 0.000 2.623 26 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 26 V C -1.219 174.617 176.094 -0.431 0.000 1.054 26 V CA -0.722 61.227 62.300 -0.585 0.000 0.882 26 V CB 1.386 32.618 31.823 -0.984 0.000 1.002 26 V HN 0.649 nan 8.190 nan 0.000 0.424 27 A N 5.668 128.275 122.820 -0.356 0.000 2.342 27 A HA 0.931 5.251 4.320 -0.000 0.000 0.323 27 A C -0.409 177.055 177.584 -0.199 0.000 1.125 27 A CA -0.287 51.614 52.037 -0.227 0.000 0.785 27 A CB 1.368 20.279 19.000 -0.148 0.000 1.221 27 A HN 1.133 nan 8.150 nan 0.000 0.463 31 V N 1.259 121.221 119.914 0.079 0.000 3.074 31 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 31 V C -0.768 175.407 176.094 0.135 0.000 1.117 31 V CA -0.652 61.714 62.300 0.109 0.000 1.014 31 V CB 2.018 33.922 31.823 0.135 0.000 1.057 31 V HN 1.054 nan 8.190 nan 0.000 0.438 32 Q N 1.654 121.533 119.800 0.131 0.000 2.356 32 Q HA 0.733 5.073 4.340 -0.000 0.000 0.270 32 Q C -1.799 174.306 176.000 0.174 0.000 1.058 32 Q CA -0.710 55.126 55.803 0.054 0.000 0.802 32 Q CB 2.310 31.041 28.738 -0.011 0.000 1.303 32 Q HN 0.906 nan 8.270 nan 0.000 0.444 33 F N 0.222 120.173 119.950 0.002 0.000 2.599 33 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 33 F C -2.728 173.073 175.800 0.001 0.000 1.076 33 F CA -2.907 55.094 58.000 0.002 0.000 0.937 33 F CB 0.574 39.575 39.000 0.002 0.000 1.282 33 F HN 0.366 nan 8.300 nan 0.000 0.460 34 P HA 0.190 nan 4.420 nan 0.000 0.266 34 P C 0.216 177.549 177.300 0.054 0.000 1.195 34 P CA 0.203 63.343 63.100 0.067 0.000 0.768 34 P CB 0.616 32.367 31.700 0.085 0.000 0.838 35 G N 1.493 110.287 108.800 -0.010 0.000 2.653 35 G HA2 0.143 4.103 3.960 -0.000 0.000 0.265 35 G HA3 0.143 4.103 3.960 -0.000 0.000 0.265 35 G C 0.769 175.691 174.900 0.036 0.000 1.237 35 G CA -0.610 44.484 45.100 -0.009 0.000 0.946 35 G HN 0.473 nan 8.290 nan 0.000 0.522 36 L N -0.227 121.018 121.223 0.035 0.000 2.492 36 L HA 0.092 4.431 4.340 -0.000 0.000 0.223 36 L C 2.551 179.435 176.870 0.023 0.000 1.132 36 L CA 1.091 55.954 54.840 0.039 0.000 0.850 36 L CB 0.096 42.178 42.059 0.039 0.000 0.966 36 L HN 0.578 nan 8.230 nan 0.000 0.454 37 S N -1.570 114.139 115.700 0.014 0.000 2.891 37 S HA 0.501 4.971 4.470 -0.000 0.000 0.247 37 S C 0.703 175.306 174.600 0.005 0.000 1.063 37 S CA 0.654 58.859 58.200 0.009 0.000 0.857 37 S CB 0.415 63.617 63.200 0.005 0.000 0.800 37 S HN 0.521 nan 8.310 nan 0.000 0.540 41 A N 3.455 126.249 122.820 -0.044 0.000 2.332 41 A HA 0.720 5.040 4.320 -0.000 0.000 0.258 41 A C -2.280 175.251 177.584 -0.089 0.000 1.087 41 A CA -0.831 51.172 52.037 -0.056 0.000 0.802 41 A CB 0.094 19.060 19.000 -0.056 0.000 1.042 41 A HN 0.375 nan 8.150 nan 0.000 0.489 42 P HA 0.352 nan 4.420 nan 0.000 0.271 42 P C -0.544 176.595 177.300 -0.267 0.000 1.233 42 P CA 0.209 63.211 63.100 -0.163 0.000 0.789 42 P CB 0.679 32.308 31.700 -0.119 0.000 0.951 43 A N 2.240 124.745 122.820 -0.526 0.000 2.325 43 A HA 0.638 4.958 4.320 -0.000 0.000 0.333 43 A C -0.272 176.938 177.584 -0.624 0.000 1.155 43 A CA -0.572 51.085 52.037 -0.633 0.000 0.814 43 A CB 0.877 19.328 19.000 -0.915 0.000 1.206 43 A HN 0.438 nan 8.150 nan 0.000 0.482 44 R N 0.290 120.599 120.500 -0.319 0.000 2.562 44 R HA 0.623 4.963 4.340 -0.000 0.000 0.298 44 R C -1.803 174.477 176.300 -0.034 0.000 0.961 44 R CA -0.711 55.302 56.100 -0.146 0.000 0.881 44 R CB 1.933 32.185 30.300 -0.080 0.000 1.159 44 R HN 0.559 nan 8.270 nan 0.000 0.450 45 L N 2.054 123.330 121.223 0.088 0.000 2.431 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 45 L C -0.829 176.101 176.870 0.100 0.000 0.978 45 L CA -0.553 54.373 54.840 0.144 0.000 0.822 45 L CB 1.825 44.080 42.059 0.327 0.000 1.310 45 L HN 0.460 nan 8.230 nan 0.000 0.409 46 K N 3.570 124.011 120.400 0.068 0.000 2.322 46 K HA 0.565 4.884 4.320 -0.000 0.000 0.283 46 K C -1.482 175.148 176.600 0.050 0.000 1.042 46 K CA -0.371 55.944 56.287 0.046 0.000 0.958 46 K CB 0.825 33.345 32.500 0.033 0.000 0.984 46 K HN 0.561 nan 8.250 nan 0.000 0.473 47 V N 4.892 124.828 119.914 0.036 0.000 2.540 47 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 47 V C -0.813 175.287 176.094 0.010 0.000 1.035 47 V CA -0.887 61.432 62.300 0.032 0.000 0.873 47 V CB 1.883 33.724 31.823 0.030 0.000 0.992 47 V HN 0.560 nan 8.190 nan 0.000 0.428 48 V N 3.078 123.008 119.914 0.027 0.000 2.588 48 V HA 0.879 4.999 4.120 -0.000 0.000 0.304 48 V C 0.372 176.482 176.094 0.026 0.000 1.042 48 V CA -0.370 61.920 62.300 -0.016 0.000 0.877 48 V CB 2.005 33.837 31.823 0.016 0.000 0.996 48 V HN 0.977 nan 8.190 nan 0.000 0.425 49 G N 2.471 111.221 108.800 -0.084 0.000 2.495 49 G HA2 0.668 4.627 3.960 -0.000 0.000 0.318 49 G HA3 0.668 4.627 3.960 -0.000 0.000 0.318 49 G C -1.956 172.881 174.900 -0.106 0.000 1.257 49 G CA -0.486 44.624 45.100 0.017 0.000 0.962 49 G HN 0.521 nan 8.290 nan 0.000 0.483 50 W N 0.776 122.073 121.300 -0.004 0.000 2.689 50 W HA 0.684 5.344 4.660 -0.000 0.000 0.340 50 W C 0.784 177.299 176.519 -0.007 0.000 1.060 50 W CA 0.522 57.861 57.345 -0.010 0.000 1.218 50 W CB 1.827 31.291 29.460 0.006 0.000 1.410 50 W HN 1.295 nan 8.180 nan 0.000 0.528 51 G N 1.064 109.984 108.800 0.200 0.000 2.550 51 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.277 51 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.277 51 G C 1.108 176.047 174.900 0.065 0.000 1.190 51 G CA 1.038 46.212 45.100 0.124 0.000 0.971 51 G HN 1.202 nan 8.290 nan 0.000 0.559 52 A N -1.192 121.670 122.820 0.069 0.000 1.940 52 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 52 A C 2.776 180.388 177.584 0.046 0.000 1.176 52 A CA 3.517 55.585 52.037 0.050 0.000 0.631 52 A CB -0.727 18.305 19.000 0.053 0.000 0.814 52 A HN 1.859 nan 8.150 nan 0.000 0.446 53 V N -0.450 119.502 119.914 0.063 0.000 2.626 53 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 53 V C 2.722 178.837 176.094 0.035 0.000 1.067 53 V CA 1.879 64.215 62.300 0.061 0.000 1.081 53 V CB -0.615 31.254 31.823 0.076 0.000 0.686 53 V HN 0.614 nan 8.190 nan 0.000 0.468 54 A N -0.828 121.996 122.820 0.007 0.000 1.898 54 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 54 A C 2.044 179.596 177.584 -0.054 0.000 1.181 54 A CA 1.886 53.889 52.037 -0.057 0.000 0.620 54 A CB -0.444 18.480 19.000 -0.128 0.000 0.819 54 A HN 0.664 nan 8.150 nan 0.000 0.442 55 Q N -0.843 118.933 119.800 -0.039 0.000 2.167 55 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 55 Q C 2.058 178.049 176.000 -0.015 0.000 0.970 55 Q CA 1.441 57.223 55.803 -0.035 0.000 0.855 55 Q CB -0.154 28.573 28.738 -0.019 0.000 0.911 55 Q HN 0.867 nan 8.270 nan 0.000 0.438 56 E N 0.992 121.200 120.200 0.013 0.000 2.072 56 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 56 E C 1.946 178.578 176.600 0.054 0.000 0.985 56 E CA 0.544 56.967 56.400 0.038 0.000 0.801 56 E CB 0.048 29.810 29.700 0.104 0.000 0.750 56 E HN 0.303 nan 8.360 nan 0.000 0.452 57 L N 1.019 122.281 121.223 0.065 0.000 1.994 57 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 57 L C 3.016 179.896 176.870 0.018 0.000 1.071 57 L CA 1.497 56.381 54.840 0.073 0.000 0.745 57 L CB -0.700 41.377 42.059 0.030 0.000 0.892 57 L HN 0.304 nan 8.230 nan 0.000 0.431 58 Q N 0.429 120.217 119.800 -0.019 0.000 2.124 58 Q HA -0.279 4.060 4.340 -0.000 0.000 0.202 58 Q C 1.592 177.568 176.000 -0.039 0.000 0.977 58 Q CA 2.371 58.153 55.803 -0.034 0.000 0.850 58 Q CB -0.162 28.545 28.738 -0.051 0.000 0.901 58 Q HN 0.518 nan 8.270 nan 0.000 0.429 59 D N -0.651 119.720 120.400 -0.048 0.000 2.149 59 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 59 D C 1.749 177.984 176.300 -0.108 0.000 0.972 59 D CA 1.017 54.976 54.000 -0.069 0.000 0.835 59 D CB 0.299 41.057 40.800 -0.069 0.000 0.966 59 D HN 0.110 nan 8.370 nan 0.000 0.476 60 R N -0.539 119.866 120.500 -0.157 0.000 2.167 60 R HA 0.238 4.578 4.340 -0.000 0.000 0.201 60 R C 0.383 176.615 176.300 -0.114 0.000 1.024 60 R CA 0.060 56.000 56.100 -0.266 0.000 1.053 60 R CB -0.643 29.163 30.300 -0.823 0.000 0.987 60 R HN 0.183 nan 8.270 nan 0.000 0.493 61 C N 3.658 122.957 119.300 -0.001 0.000 2.566 61 C HA 0.373 4.833 4.460 -0.000 0.000 0.393 61 C C 0.605 175.605 174.990 0.016 0.000 1.309 61 C CA -0.544 58.507 59.018 0.054 0.000 1.801 61 C CB -0.327 27.465 27.740 0.087 0.000 2.493 61 C HN 0.162 nan 8.230 nan 0.000 0.575 62 R N 2.105 122.615 120.500 0.016 0.000 2.888 62 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 62 R C -0.547 175.761 176.300 0.013 0.000 1.020 62 R CA -0.971 55.133 56.100 0.006 0.000 0.963 62 R CB 0.914 31.212 30.300 -0.004 0.000 1.197 62 R HN 0.664 nan 8.270 nan 0.000 0.481 63 L N 2.225 123.453 121.223 0.009 0.000 2.559 63 L HA -0.151 4.189 4.340 -0.000 0.000 0.282 63 L C 1.014 177.893 176.870 0.014 0.000 1.232 63 L CA 0.635 55.482 54.840 0.011 0.000 0.885 63 L CB -0.170 41.892 42.059 0.006 0.000 1.131 63 L HN 0.769 nan 8.230 nan 0.000 0.498 64 N N 0.109 118.820 118.700 0.019 0.000 2.965 64 N HA -0.175 4.565 4.740 -0.000 0.000 0.232 64 N C -0.300 175.225 175.510 0.026 0.000 0.913 64 N CA 0.999 54.061 53.050 0.021 0.000 0.981 64 N CB -0.800 37.696 38.487 0.015 0.000 1.077 64 N HN 0.657 nan 8.380 nan 0.000 0.589 65 D N 1.073 121.491 120.400 0.030 0.000 2.389 65 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 65 D C 0.410 176.737 176.300 0.045 0.000 1.128 65 D CA 0.208 54.230 54.000 0.038 0.000 0.884 65 D CB 0.873 41.702 40.800 0.049 0.000 1.194 65 D HN 0.317 nan 8.370 nan 0.000 0.441 66 E N 1.456 121.684 120.200 0.046 0.000 2.146 66 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 66 E C -0.809 175.822 176.600 0.051 0.000 0.989 66 E CA -0.730 55.699 56.400 0.049 0.000 0.799 66 E CB 0.757 30.485 29.700 0.047 0.000 1.088 66 E HN 0.228 nan 8.360 nan 0.000 0.397 67 V N 1.290 121.228 119.914 0.041 0.000 3.155 67 V HA 0.739 4.859 4.120 -0.000 0.000 0.313 67 V C -0.836 175.267 176.094 0.016 0.000 1.162 67 V CA -0.956 61.357 62.300 0.022 0.000 1.048 67 V CB 1.983 33.795 31.823 -0.018 0.000 1.092 67 V HN 0.401 nan 8.190 nan 0.000 0.447 68 V N 2.230 122.151 119.914 0.013 0.000 2.487 68 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 68 V C -0.412 175.659 176.094 -0.039 0.000 1.028 68 V CA -0.326 61.968 62.300 -0.010 0.000 0.860 68 V CB 1.313 33.135 31.823 -0.002 0.000 0.991 68 V HN 0.771 nan 8.190 nan 0.000 0.427 69 L N 4.107 125.295 121.223 -0.058 0.000 2.346 69 L HA 0.679 5.019 4.340 -0.000 0.000 0.274 69 L C -0.176 176.661 176.870 -0.056 0.000 1.007 69 L CA -0.390 54.415 54.840 -0.057 0.000 0.818 69 L CB 2.080 44.106 42.059 -0.055 0.000 1.284 69 L HN 0.645 nan 8.230 nan 0.000 0.424 70 E N 1.533 121.711 120.200 -0.037 0.000 2.199 70 E HA 0.722 5.072 4.350 -0.000 0.000 0.265 70 E C -0.829 175.763 176.600 -0.015 0.000 0.882 70 E CA -0.422 55.960 56.400 -0.030 0.000 0.759 70 E CB 2.117 31.806 29.700 -0.018 0.000 1.148 70 E HN 0.757 nan 8.360 nan 0.000 0.412 71 G N 3.200 111.987 108.800 -0.020 0.000 2.490 71 G HA2 0.364 4.324 3.960 -0.000 0.000 0.308 71 G HA3 0.364 4.324 3.960 -0.000 0.000 0.308 71 G C -1.385 173.499 174.900 -0.027 0.000 1.286 71 G CA -0.898 44.197 45.100 -0.008 0.000 0.825 71 G HN 0.451 nan 8.290 nan 0.000 0.479 72 R N -0.509 119.970 120.500 -0.035 0.000 2.562 72 R HA 0.540 4.880 4.340 -0.000 0.000 0.298 72 R C -0.945 175.323 176.300 -0.054 0.000 0.961 72 R CA -0.759 55.298 56.100 -0.072 0.000 0.881 72 R CB 2.347 32.556 30.300 -0.151 0.000 1.159 72 R HN 0.394 nan 8.270 nan 0.000 0.450 73 L N 2.746 123.937 121.223 -0.052 0.000 2.416 73 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 73 L C -0.142 176.706 176.870 -0.036 0.000 1.161 73 L CA 0.606 55.427 54.840 -0.030 0.000 0.845 73 L CB 0.408 42.453 42.059 -0.023 0.000 1.119 73 L HN 0.571 nan 8.230 nan 0.000 0.464 74 R N 5.083 125.576 120.500 -0.012 0.000 2.686 74 R HA 0.763 5.103 4.340 -0.000 0.000 0.283 74 R C -1.429 174.874 176.300 0.005 0.000 0.978 74 R CA -0.597 55.496 56.100 -0.011 0.000 0.897 74 R CB 1.220 31.523 30.300 0.005 0.000 1.192 74 R HN 0.775 nan 8.270 nan 0.000 0.457 88 Q N 0.910 120.720 119.800 0.016 0.000 2.333 88 Q HA 0.812 5.151 4.340 -0.000 0.000 0.267 88 Q C 0.168 176.183 176.000 0.024 0.000 1.012 88 Q CA -0.350 55.465 55.803 0.019 0.000 0.824 88 Q CB 1.326 30.077 28.738 0.021 0.000 1.290 88 Q HN 0.980 nan 8.270 nan 0.000 0.449 89 T N 2.205 116.776 114.554 0.028 0.000 2.909 89 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 89 T C -0.195 174.531 174.700 0.044 0.000 1.002 89 T CA 0.005 62.126 62.100 0.035 0.000 1.074 89 T CB 0.600 69.493 68.868 0.042 0.000 0.984 89 T HN 0.845 nan 8.240 nan 0.000 0.495 90 E N 1.224 121.452 120.200 0.046 0.000 2.401 90 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 90 E C -1.956 174.672 176.600 0.047 0.000 1.039 90 E CA -1.019 55.413 56.400 0.053 0.000 0.814 90 E CB 1.074 30.808 29.700 0.057 0.000 1.275 90 E HN 0.362 nan 8.360 nan 0.000 0.448 91 L N 1.704 122.956 121.223 0.048 0.000 2.280 91 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 91 L C -0.849 176.054 176.870 0.054 0.000 1.023 91 L CA 0.080 54.939 54.840 0.032 0.000 0.819 91 L CB 1.706 43.772 42.059 0.012 0.000 1.212 91 L HN 0.667 nan 8.230 nan 0.000 0.420 92 T N 4.863 119.453 114.554 0.062 0.000 2.739 92 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 92 T C 0.117 174.872 174.700 0.090 0.000 0.929 92 T CA -0.319 61.853 62.100 0.120 0.000 1.014 92 T CB 0.379 69.317 68.868 0.117 0.000 0.914 92 T HN 0.352 nan 8.240 nan 0.000 0.509 93 V N 4.464 124.437 119.914 0.098 0.000 2.637 93 V HA 0.099 4.218 4.120 -0.000 0.000 0.296 93 V C 1.371 177.515 176.094 0.083 0.000 1.046 93 V CA 0.346 62.685 62.300 0.066 0.000 1.066 93 V CB 1.139 32.989 31.823 0.045 0.000 0.968 93 V HN 0.960 nan 8.190 nan 0.000 0.483 94 T N 4.446 119.033 114.554 0.055 0.000 3.046 94 T HA 0.250 4.599 4.350 -0.000 0.000 0.242 94 T C 0.626 175.355 174.700 0.048 0.000 1.018 94 T CA 0.388 62.524 62.100 0.061 0.000 1.131 94 T CB 0.212 69.110 68.868 0.050 0.000 0.904 94 T HN 0.572 nan 8.240 nan 0.000 0.459 95 R N -0.038 120.477 120.500 0.026 0.000 2.774 95 R HA 0.750 5.089 4.340 -0.000 0.000 0.272 95 R C -1.930 174.358 176.300 -0.021 0.000 1.000 95 R CA -0.671 55.437 56.100 0.013 0.000 0.906 95 R CB 2.922 33.233 30.300 0.017 0.000 1.227 95 R HN 0.067 nan 8.270 nan 0.000 0.468 96 V N 1.062 120.939 119.914 -0.061 0.000 2.841 96 V HA 0.412 4.531 4.120 -0.000 0.000 0.310 96 V C -1.719 174.222 176.094 -0.255 0.000 1.090 96 V CA -0.605 61.591 62.300 -0.173 0.000 0.930 96 V CB 1.962 33.625 31.823 -0.267 0.000 1.014 96 V HN 0.863 nan 8.190 nan 0.000 0.425 97 H N 5.831 124.719 119.070 -0.303 0.000 2.551 97 H HA 0.614 5.170 4.556 -0.000 0.000 0.321 97 H C -0.175 174.988 175.328 -0.274 0.000 1.028 97 H CA -0.373 55.538 56.048 -0.228 0.000 1.215 97 H CB 0.669 30.372 29.762 -0.100 0.000 1.414 97 H HN 0.840 nan 8.280 nan 0.000 0.480 98 H N 0.000 118.837 119.070 -0.388 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 55.899 56.048 -0.249 0.000 1.023 98 H CB 0.000 29.661 29.762 -0.168 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496