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 3bf4_1_B DATA FIRST_RESID -2 DATA SEQUENCE FQGXIKVNVX YPYTEGARFD HAYYCDRHXP XVKARLGSAC AYYTVEKGLA DATA SEQUENCE GSASGAPPAF VAXCAFICDS AENFYAAXYY HGAEILGDIA NYTDIAPVLQ DATA SEQUENCE ISEVVVERSD R 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.823 175.800 0.039 0.000 0.967 -2 F CA 0.000 58.027 58.000 0.045 0.000 1.383 -2 F CB 0.000 39.026 39.000 0.042 0.000 1.145 -1 Q N 3.243 122.608 119.800 -0.724 0.000 2.325 -1 Q HA 0.825 5.167 4.340 0.004 0.000 0.262 -1 Q C 0.040 175.550 176.000 -0.817 0.000 0.968 -1 Q CA -0.219 55.270 55.803 -0.524 0.000 0.877 -1 Q CB 1.230 29.769 28.738 -0.332 0.000 1.253 -1 Q HN 2.237 nan 8.270 nan 0.000 0.448 3 K N 2.594 122.903 120.400 -0.152 0.000 2.579 3 K HA 0.781 5.104 4.320 0.004 0.000 0.250 3 K C -1.892 174.594 176.600 -0.190 0.000 0.952 3 K CA -0.704 55.483 56.287 -0.165 0.000 0.857 3 K CB 1.962 34.390 32.500 -0.119 0.000 1.123 3 K HN 0.636 nan 8.250 nan 0.000 0.433 4 V N 4.823 124.589 119.914 -0.245 0.000 2.364 4 V HA 0.250 4.373 4.120 0.004 0.000 0.272 4 V C -0.308 175.748 176.094 -0.063 0.000 1.036 4 V CA -0.828 61.335 62.300 -0.229 0.000 0.880 4 V CB 0.972 32.455 31.823 -0.568 0.000 0.991 4 V HN 0.722 nan 8.190 nan 0.000 0.460 5 N N 4.041 122.704 118.700 -0.062 0.000 2.421 5 N HA 0.625 5.367 4.740 0.004 0.000 0.285 5 N C -0.505 174.968 175.510 -0.062 0.000 1.027 5 N CA -0.208 52.794 53.050 -0.080 0.000 0.918 5 N CB 2.514 40.928 38.487 -0.123 0.000 1.152 5 N HN 0.376 nan 8.380 nan 0.000 0.485 9 P HA -0.047 nan 4.420 nan 0.000 0.265 9 P C -0.679 176.737 177.300 0.193 0.000 1.193 9 P CA 0.221 63.495 63.100 0.289 0.000 0.765 9 P CB 0.430 32.227 31.700 0.162 0.000 0.823 10 Y N 3.159 123.465 120.300 0.011 0.000 2.442 10 Y HA 0.299 4.852 4.550 0.004 0.000 0.330 10 Y C -0.195 175.707 175.900 0.003 0.000 1.129 10 Y CA 0.966 59.070 58.100 0.007 0.000 1.365 10 Y CB 0.429 38.873 38.460 -0.027 0.000 1.233 10 Y HN 0.251 nan 8.280 nan 0.000 0.529 11 T N 6.409 120.593 114.554 -0.616 0.000 3.011 11 T HA 0.123 4.476 4.350 0.004 0.000 0.303 11 T C -1.221 173.035 174.700 -0.740 0.000 0.997 11 T CA -0.818 60.978 62.100 -0.507 0.000 1.007 11 T CB 1.020 69.763 68.868 -0.208 0.000 1.017 11 T HN 0.619 nan 8.240 nan 0.000 0.443 12 E N 1.738 121.579 120.200 -0.597 0.000 2.558 12 E HA 0.317 4.670 4.350 0.004 0.000 0.255 12 E C 1.396 177.879 176.600 -0.194 0.000 0.968 12 E CA 1.773 57.977 56.400 -0.326 0.000 0.939 12 E CB -0.369 29.294 29.700 -0.062 0.000 0.921 12 E HN 0.947 nan 8.360 nan 0.000 0.477 13 G N 2.596 111.315 108.800 -0.136 0.000 2.179 13 G HA2 -0.287 3.675 3.960 0.004 0.000 0.260 13 G HA3 -0.287 3.675 3.960 0.004 0.000 0.260 13 G C 0.380 175.234 174.900 -0.077 0.000 0.977 13 G CA 0.194 45.250 45.100 -0.073 0.000 0.641 13 G HN 1.005 nan 8.290 nan 0.000 0.533 14 A N 0.214 122.961 122.820 -0.122 0.000 2.401 14 A HA 0.673 4.996 4.320 0.004 0.000 0.259 14 A C 0.772 178.334 177.584 -0.037 0.000 1.103 14 A CA 0.451 52.438 52.037 -0.082 0.000 0.789 14 A CB 0.285 19.227 19.000 -0.097 0.000 1.035 14 A HN 0.774 nan 8.150 nan 0.000 0.491 15 R N 1.484 121.964 120.500 -0.034 0.000 2.442 15 R HA 0.389 4.732 4.340 0.004 0.000 0.291 15 R C -1.684 174.610 176.300 -0.010 0.000 1.069 15 R CA 0.196 56.277 56.100 -0.033 0.000 1.022 15 R CB 0.191 30.442 30.300 -0.082 0.000 0.976 15 R HN 0.592 nan 8.270 nan 0.000 0.443 16 F N 4.145 123.999 119.950 -0.160 0.000 2.831 16 F HA 0.155 4.685 4.527 0.004 0.000 0.346 16 F C -1.052 174.569 175.800 -0.299 0.000 1.224 16 F CA -1.017 56.811 58.000 -0.287 0.000 1.048 16 F CB 1.331 40.075 39.000 -0.427 0.000 1.339 16 F HN 0.517 nan 8.300 nan 0.000 0.514 17 D N 4.921 125.082 120.400 -0.399 0.000 2.470 17 D HA 0.077 4.719 4.640 0.004 0.000 0.226 17 D C 1.357 177.621 176.300 -0.060 0.000 1.196 17 D CA 0.362 54.288 54.000 -0.124 0.000 0.979 17 D CB 0.198 40.951 40.800 -0.079 0.000 1.059 17 D HN 0.623 nan 8.370 nan 0.000 0.515 18 H N 2.321 121.536 119.070 0.242 0.000 2.352 18 H HA -0.157 4.402 4.556 0.004 0.000 0.299 18 H C 1.706 177.180 175.328 0.242 0.000 1.097 18 H CA 1.593 57.847 56.048 0.343 0.000 1.311 18 H CB 0.081 30.024 29.762 0.302 0.000 1.377 18 H HN 0.529 nan 8.280 nan 0.000 0.504 19 A N 0.874 123.870 122.820 0.294 0.000 1.877 19 A HA -0.233 4.090 4.320 0.004 0.000 0.216 19 A C 2.321 179.996 177.584 0.153 0.000 1.186 19 A CA 1.523 53.675 52.037 0.192 0.000 0.620 19 A CB -1.137 17.956 19.000 0.154 0.000 0.822 19 A HN 0.452 nan 8.150 nan 0.000 0.443 20 Y N -1.409 118.925 120.300 0.057 0.000 2.165 20 Y HA -0.284 4.269 4.550 0.004 0.000 0.286 20 Y C 2.272 178.168 175.900 -0.007 0.000 1.155 20 Y CA 2.205 60.323 58.100 0.030 0.000 1.164 20 Y CB -0.546 37.934 38.460 0.032 0.000 0.978 20 Y HN 0.440 nan 8.280 nan 0.000 0.513 21 Y N 0.441 120.686 120.300 -0.091 0.000 2.097 21 Y HA -0.353 4.200 4.550 0.004 0.000 0.282 21 Y C 2.885 178.705 175.900 -0.133 0.000 1.152 21 Y CA 1.803 59.694 58.100 -0.350 0.000 1.136 21 Y CB -1.099 37.099 38.460 -0.436 0.000 0.975 21 Y HN 0.425 nan 8.280 nan 0.000 0.498 22 C N -1.161 118.115 119.300 -0.039 0.000 2.475 22 C HA 0.013 4.475 4.460 0.004 0.000 0.279 22 C C 2.199 177.144 174.990 -0.075 0.000 1.322 22 C CA 0.782 59.754 59.018 -0.077 0.000 1.734 22 C CB -0.878 26.901 27.740 0.064 0.000 2.005 22 C HN 0.458 nan 8.230 nan 0.000 0.495 23 D N 0.715 121.072 120.400 -0.072 0.000 2.194 23 D HA 0.001 4.644 4.640 0.004 0.000 0.204 23 D C 2.477 178.673 176.300 -0.172 0.000 0.964 23 D CA 1.029 54.975 54.000 -0.090 0.000 0.846 23 D CB -0.206 40.559 40.800 -0.059 0.000 0.962 23 D HN 0.595 nan 8.370 nan 0.000 0.490 24 R N -0.686 119.623 120.500 -0.318 0.000 2.197 24 R HA 0.125 4.468 4.340 0.004 0.000 0.188 24 R C 1.133 177.246 176.300 -0.311 0.000 1.015 24 R CA -0.142 55.709 56.100 -0.415 0.000 1.132 24 R CB -0.798 28.953 30.300 -0.914 0.000 1.134 24 R HN 0.241 nan 8.270 nan 0.000 0.560 30 K N 2.488 122.839 120.400 -0.081 0.000 2.057 30 K HA 0.050 4.373 4.320 0.004 0.000 0.207 30 K C 1.965 178.569 176.600 0.007 0.000 1.049 30 K CA 2.219 58.544 56.287 0.064 0.000 0.931 30 K CB -0.576 32.091 32.500 0.279 0.000 0.714 30 K HN 0.524 nan 8.250 nan 0.000 0.440 31 A N 1.006 123.802 122.820 -0.039 0.000 1.908 31 A HA -0.167 4.156 4.320 0.004 0.000 0.218 31 A C 2.039 179.536 177.584 -0.145 0.000 1.181 31 A CA 1.542 53.539 52.037 -0.066 0.000 0.627 31 A CB -0.444 18.514 19.000 -0.071 0.000 0.818 31 A HN 0.216 nan 8.150 nan 0.000 0.445 32 R N -0.373 119.981 120.500 -0.243 0.000 2.090 32 R HA 0.056 4.399 4.340 0.004 0.000 0.228 32 R C 2.064 178.156 176.300 -0.348 0.000 1.110 32 R CA 1.009 56.812 56.100 -0.496 0.000 0.973 32 R CB -1.062 28.846 30.300 -0.653 0.000 0.869 32 R HN 0.587 nan 8.270 nan 0.000 0.440 33 L N 0.012 121.119 121.223 -0.192 0.000 2.083 33 L HA -0.090 4.253 4.340 0.004 0.000 0.209 33 L C 1.728 178.581 176.870 -0.030 0.000 1.083 33 L CA 1.131 55.907 54.840 -0.107 0.000 0.752 33 L CB -0.884 41.111 42.059 -0.108 0.000 0.899 33 L HN 0.387 nan 8.230 nan 0.000 0.433 34 G N 0.474 109.261 108.800 -0.020 0.000 2.611 34 G HA2 -0.461 3.502 3.960 0.004 0.000 0.301 34 G HA3 -0.461 3.502 3.960 0.004 0.000 0.301 34 G C 0.944 175.869 174.900 0.043 0.000 1.233 34 G CA 0.888 45.994 45.100 0.010 0.000 0.993 34 G HN 0.445 nan 8.290 nan 0.000 0.553 35 S N 0.591 116.316 115.700 0.041 0.000 2.507 35 S HA 0.327 4.800 4.470 0.004 0.000 0.235 35 S C 2.437 177.075 174.600 0.063 0.000 0.988 35 S CA 1.453 59.684 58.200 0.052 0.000 0.944 35 S CB -0.216 63.008 63.200 0.041 0.000 0.762 35 S HN 2.006 nan 8.310 nan 0.000 0.526 36 A N -0.048 122.810 122.820 0.064 0.000 2.172 36 A HA 0.186 4.509 4.320 0.004 0.000 0.216 36 A C 1.134 178.800 177.584 0.136 0.000 1.154 36 A CA 0.718 52.807 52.037 0.087 0.000 0.701 36 A CB -0.902 18.134 19.000 0.060 0.000 0.789 36 A HN 0.707 nan 8.150 nan 0.000 0.465 37 C N -1.920 117.458 119.300 0.129 0.000 2.431 37 C HA 0.707 5.170 4.460 0.004 0.000 0.321 37 C C 1.587 176.650 174.990 0.121 0.000 1.202 37 C CA -0.428 58.682 59.018 0.153 0.000 1.398 37 C CB 0.892 28.782 27.740 0.250 0.000 2.047 37 C HN 0.569 nan 8.230 nan 0.000 0.465 38 A N 4.093 126.954 122.820 0.068 0.000 1.854 38 A HA 0.329 4.652 4.320 0.004 0.000 0.214 38 A C 0.311 178.028 177.584 0.222 0.000 1.192 38 A CA 1.794 53.901 52.037 0.117 0.000 0.611 38 A CB -0.284 18.782 19.000 0.111 0.000 0.832 38 A HN 1.442 nan 8.150 nan 0.000 0.442 39 Y N -3.947 116.407 120.300 0.091 0.000 2.689 39 Y HA 0.616 5.168 4.550 0.005 0.000 0.333 39 Y C -0.849 175.130 175.900 0.132 0.000 1.208 39 Y CA -2.285 55.845 58.100 0.050 0.000 1.055 39 Y CB 0.367 38.797 38.460 -0.051 0.000 1.304 39 Y HN 0.403 nan 8.280 nan 0.000 0.455 40 Y N -0.675 119.740 120.300 0.192 0.000 2.602 40 Y HA 0.922 5.475 4.550 0.004 0.000 0.342 40 Y C -0.741 175.198 175.900 0.064 0.000 1.029 40 Y CA -0.787 57.315 58.100 0.003 0.000 1.080 40 Y CB 1.834 40.230 38.460 -0.107 0.000 1.284 40 Y HN 0.900 nan 8.280 nan 0.000 0.485 41 T N -0.266 114.396 114.554 0.179 0.000 2.907 41 T HA 0.818 5.171 4.350 0.004 0.000 0.292 41 T C -1.516 173.268 174.700 0.141 0.000 1.043 41 T CA -0.756 61.415 62.100 0.119 0.000 1.003 41 T CB 1.458 70.378 68.868 0.087 0.000 1.084 41 T HN 0.779 nan 8.240 nan 0.000 0.483 42 V N 2.296 122.291 119.914 0.135 0.000 2.841 42 V HA 0.747 4.869 4.120 0.004 0.000 0.310 42 V C -0.629 175.547 176.094 0.137 0.000 1.090 42 V CA -0.901 61.493 62.300 0.158 0.000 0.930 42 V CB 1.763 33.688 31.823 0.171 0.000 1.014 42 V HN 1.183 nan 8.190 nan 0.000 0.425 43 E N 2.606 122.902 120.200 0.160 0.000 2.408 43 E HA 0.654 5.006 4.350 0.004 0.000 0.275 43 E C -1.380 175.296 176.600 0.127 0.000 0.935 43 E CA -1.199 55.269 56.400 0.114 0.000 0.775 43 E CB 3.081 32.825 29.700 0.073 0.000 1.277 43 E HN 0.559 nan 8.360 nan 0.000 0.455 44 K N 1.426 121.864 120.400 0.063 0.000 2.358 44 K HA 0.437 4.760 4.320 0.004 0.000 0.260 44 K C -0.227 176.366 176.600 -0.010 0.000 0.956 44 K CA -0.557 55.728 56.287 -0.002 0.000 0.834 44 K CB 1.516 33.911 32.500 -0.174 0.000 1.102 44 K HN 0.680 nan 8.250 nan 0.000 0.431 45 G N 3.856 112.670 108.800 0.022 0.000 2.340 45 G HA2 0.173 4.136 3.960 0.004 0.000 0.245 45 G HA3 0.173 4.136 3.960 0.004 0.000 0.245 45 G C 0.330 175.203 174.900 -0.044 0.000 1.294 45 G CA -0.418 44.688 45.100 0.011 0.000 0.896 45 G HN 0.720 nan 8.290 nan 0.000 0.522 46 L N 1.334 122.523 121.223 -0.057 0.000 2.526 46 L HA 0.512 4.854 4.340 0.004 0.000 0.210 46 L C 1.181 177.988 176.870 -0.105 0.000 1.048 46 L CA 0.699 55.495 54.840 -0.074 0.000 0.852 46 L CB 0.028 42.057 42.059 -0.050 0.000 1.128 46 L HN 0.671 nan 8.230 nan 0.000 0.482 47 A N -0.693 122.067 122.820 -0.100 0.000 2.601 47 A HA 0.659 4.982 4.320 0.004 0.000 0.291 47 A C -0.587 176.939 177.584 -0.098 0.000 1.075 47 A CA 0.083 52.053 52.037 -0.112 0.000 0.671 47 A CB 0.548 19.503 19.000 -0.076 0.000 1.277 47 A HN 0.069 nan 8.150 nan 0.000 0.417 48 G N -0.418 108.320 108.800 -0.104 0.000 2.543 48 G HA2 0.487 4.450 3.960 0.004 0.000 0.267 48 G HA3 0.487 4.450 3.960 0.004 0.000 0.267 48 G C 1.252 176.119 174.900 -0.055 0.000 1.406 48 G CA 0.689 45.740 45.100 -0.082 0.000 1.048 48 G HN 1.670 nan 8.290 nan 0.000 0.548 49 S N -0.445 115.229 115.700 -0.044 0.000 2.357 49 S HA 0.215 4.688 4.470 0.004 0.000 0.221 49 S C 1.504 176.086 174.600 -0.030 0.000 1.031 49 S CA 0.998 59.179 58.200 -0.031 0.000 0.982 49 S CB -0.574 62.611 63.200 -0.024 0.000 0.853 49 S HN 1.090 nan 8.310 nan 0.000 0.458 50 A N 1.756 124.557 122.820 -0.033 0.000 2.366 50 A HA 0.584 4.907 4.320 0.004 0.000 0.249 50 A C 0.434 177.999 177.584 -0.031 0.000 1.084 50 A CA -0.453 51.567 52.037 -0.028 0.000 0.794 50 A CB 0.034 19.019 19.000 -0.026 0.000 1.034 50 A HN 0.394 nan 8.150 nan 0.000 0.491 51 S N 0.191 115.877 115.700 -0.025 0.000 2.525 51 S HA 0.406 4.878 4.470 0.004 0.000 0.285 51 S C 1.364 175.947 174.600 -0.028 0.000 1.283 51 S CA 0.795 58.980 58.200 -0.025 0.000 1.072 51 S CB 0.314 63.503 63.200 -0.018 0.000 0.867 51 S HN 2.151 nan 8.310 nan 0.000 0.492 52 G N 2.034 110.814 108.800 -0.034 0.000 2.168 52 G HA2 -0.203 3.760 3.960 0.004 0.000 0.263 52 G HA3 -0.203 3.760 3.960 0.004 0.000 0.263 52 G C 0.198 175.067 174.900 -0.050 0.000 0.977 52 G CA -0.031 45.047 45.100 -0.037 0.000 0.659 52 G HN 1.192 nan 8.290 nan 0.000 0.533 53 A N 1.130 123.914 122.820 -0.060 0.000 2.401 53 A HA 0.705 5.028 4.320 0.004 0.000 0.259 53 A C -0.915 176.588 177.584 -0.134 0.000 1.103 53 A CA -0.666 51.325 52.037 -0.077 0.000 0.789 53 A CB 0.657 19.617 19.000 -0.066 0.000 1.035 53 A HN 0.286 nan 8.150 nan 0.000 0.491 54 P HA 0.293 nan 4.420 nan 0.000 0.274 54 P C -2.749 174.343 177.300 -0.347 0.000 1.246 54 P CA -1.368 61.495 63.100 -0.395 0.000 0.795 54 P CB 0.077 31.418 31.700 -0.598 0.000 1.006 55 P HA 0.074 nan 4.420 nan 0.000 0.274 55 P C 0.468 177.632 177.300 -0.227 0.000 1.237 55 P CA -0.117 62.841 63.100 -0.236 0.000 0.793 55 P CB 0.557 32.158 31.700 -0.165 0.000 0.977 56 A N 1.796 124.471 122.820 -0.241 0.000 1.898 56 A HA -0.029 4.294 4.320 0.004 0.000 0.216 56 A C 0.617 177.849 177.584 -0.586 0.000 1.181 56 A CA 1.281 53.036 52.037 -0.470 0.000 0.620 56 A CB -0.901 17.675 19.000 -0.706 0.000 0.819 56 A HN 0.512 nan 8.150 nan 0.000 0.442 57 F N -2.292 117.689 119.950 0.051 0.000 2.467 57 F HA 0.451 4.980 4.527 0.004 0.000 0.336 57 F C 0.989 176.824 175.800 0.058 0.000 1.123 57 F CA -0.855 57.185 58.000 0.067 0.000 0.964 57 F CB 1.660 40.681 39.000 0.035 0.000 1.136 57 F HN -0.127 nan 8.300 nan 0.000 0.447 58 V N 2.661 122.729 119.914 0.257 0.000 2.407 58 V HA 0.101 4.223 4.120 0.004 0.000 0.248 58 V C 0.830 176.918 176.094 -0.010 0.000 1.055 58 V CA 2.093 64.489 62.300 0.161 0.000 1.049 58 V CB -0.200 31.699 31.823 0.128 0.000 0.662 58 V HN 0.869 nan 8.190 nan 0.000 0.455 62 A N 0.833 123.489 122.820 -0.273 0.000 2.449 62 A HA 0.905 5.228 4.320 0.004 0.000 0.302 62 A C -1.520 175.812 177.584 -0.420 0.000 1.048 62 A CA -0.347 51.526 52.037 -0.273 0.000 0.708 62 A CB 0.944 19.866 19.000 -0.130 0.000 1.274 62 A HN 1.071 nan 8.150 nan 0.000 0.410 63 F N 1.862 121.751 119.950 -0.101 0.000 2.375 63 F HA 0.510 5.039 4.527 0.004 0.000 0.361 63 F C -0.239 175.390 175.800 -0.285 0.000 1.117 63 F CA -0.578 57.342 58.000 -0.134 0.000 1.037 63 F CB 1.516 40.440 39.000 -0.127 0.000 1.192 63 F HN 0.279 nan 8.300 nan 0.000 0.452 64 I N 3.831 124.255 120.570 -0.243 0.000 2.312 64 I HA 0.307 4.480 4.170 0.004 0.000 0.291 64 I C -0.397 175.575 176.117 -0.242 0.000 1.031 64 I CA -0.144 60.922 61.300 -0.390 0.000 1.293 64 I CB 0.470 37.938 38.000 -0.887 0.000 1.403 64 I HN 0.529 nan 8.210 nan 0.000 0.484 65 C N 4.619 123.832 119.300 -0.146 0.000 2.712 65 C HA 0.356 4.819 4.460 0.004 0.000 0.308 65 C C 1.224 176.204 174.990 -0.016 0.000 1.201 65 C CA -0.744 58.241 59.018 -0.055 0.000 1.554 65 C CB 2.004 29.710 27.740 -0.056 0.000 2.117 65 C HN 0.741 nan 8.230 nan 0.000 0.480 66 D N 0.554 120.966 120.400 0.020 0.000 2.277 66 D HA -0.013 4.630 4.640 0.004 0.000 0.208 66 D C 0.612 176.937 176.300 0.042 0.000 0.962 66 D CA 1.226 55.246 54.000 0.034 0.000 0.865 66 D CB 0.321 41.143 40.800 0.036 0.000 0.939 66 D HN 0.526 nan 8.370 nan 0.000 0.510 67 S N -0.736 114.994 115.700 0.051 0.000 2.736 67 S HA 0.519 4.992 4.470 0.004 0.000 0.285 67 S C 0.592 175.237 174.600 0.075 0.000 1.163 67 S CA -0.385 57.854 58.200 0.066 0.000 1.025 67 S CB 1.599 64.837 63.200 0.064 0.000 1.030 67 S HN 0.023 nan 8.310 nan 0.000 0.486 68 A N 3.721 126.593 122.820 0.087 0.000 1.908 68 A HA -0.080 4.243 4.320 0.004 0.000 0.218 68 A C 1.873 179.527 177.584 0.116 0.000 1.181 68 A CA 1.928 53.989 52.037 0.039 0.000 0.627 68 A CB -0.815 18.285 19.000 0.165 0.000 0.818 68 A HN 0.932 nan 8.150 nan 0.000 0.445 69 E N -0.086 120.235 120.200 0.203 0.000 2.038 69 E HA -0.247 4.105 4.350 0.004 0.000 0.195 69 E C 1.678 178.387 176.600 0.181 0.000 1.000 69 E CA 1.499 58.039 56.400 0.232 0.000 0.803 69 E CB -0.164 29.625 29.700 0.149 0.000 0.750 69 E HN 0.580 nan 8.360 nan 0.000 0.448 70 N N 0.023 118.800 118.700 0.128 0.000 2.223 70 N HA -0.154 4.589 4.740 0.004 0.000 0.185 70 N C 1.533 177.096 175.510 0.088 0.000 1.016 70 N CA 0.861 53.974 53.050 0.104 0.000 0.863 70 N CB -0.486 38.052 38.487 0.085 0.000 0.983 70 N HN 0.227 nan 8.380 nan 0.000 0.429 71 F N 0.818 120.725 119.950 -0.072 0.000 2.084 71 F HA -0.176 4.354 4.527 0.004 0.000 0.296 71 F C 1.828 177.554 175.800 -0.123 0.000 1.111 71 F CA 1.275 59.174 58.000 -0.168 0.000 1.224 71 F CB -0.434 38.376 39.000 -0.318 0.000 0.991 71 F HN -0.083 nan 8.300 nan 0.000 0.471 72 Y N 0.532 120.884 120.300 0.088 0.000 2.181 72 Y HA -0.119 4.433 4.550 0.004 0.000 0.288 72 Y C 2.648 178.523 175.900 -0.042 0.000 1.146 72 Y CA 1.046 59.145 58.100 -0.001 0.000 1.164 72 Y CB -1.536 36.976 38.460 0.088 0.000 0.982 72 Y HN 0.176 nan 8.280 nan 0.000 0.515 73 A N 0.469 123.386 122.820 0.161 0.000 1.908 73 A HA 0.041 4.363 4.320 0.004 0.000 0.218 73 A C 1.876 179.579 177.584 0.198 0.000 1.181 73 A CA 1.012 53.151 52.037 0.171 0.000 0.627 73 A CB -1.286 17.824 19.000 0.184 0.000 0.818 73 A HN 0.324 nan 8.150 nan 0.000 0.445 77 Y N 1.426 121.598 120.300 -0.215 0.000 2.242 77 Y HA -0.066 4.486 4.550 0.004 0.000 0.291 77 Y C 2.007 177.588 175.900 -0.532 0.000 1.137 77 Y CA 2.290 60.126 58.100 -0.441 0.000 1.181 77 Y CB -0.216 38.005 38.460 -0.398 0.000 0.989 77 Y HN 0.313 nan 8.280 nan 0.000 0.527 78 H N -1.621 117.450 119.070 0.002 0.000 2.520 78 H HA 0.263 4.822 4.556 0.004 0.000 0.284 78 H C 2.098 177.390 175.328 -0.060 0.000 1.037 78 H CA 0.511 56.538 56.048 -0.035 0.000 1.168 78 H CB -0.116 29.619 29.762 -0.045 0.000 1.497 78 H HN 0.394 nan 8.280 nan 0.000 0.547 79 G N 1.039 109.820 108.800 -0.032 0.000 2.440 79 G HA2 -0.274 3.688 3.960 0.004 0.000 0.218 79 G HA3 -0.274 3.688 3.960 0.004 0.000 0.218 79 G C 1.914 176.811 174.900 -0.004 0.000 1.154 79 G CA 1.012 46.096 45.100 -0.027 0.000 0.767 79 G HN 0.437 nan 8.290 nan 0.000 0.552 80 A N 0.780 123.579 122.820 -0.035 0.000 1.873 80 A HA -0.137 4.186 4.320 0.004 0.000 0.218 80 A C 2.190 179.793 177.584 0.032 0.000 1.193 80 A CA 2.193 54.224 52.037 -0.012 0.000 0.629 80 A CB -0.592 18.389 19.000 -0.031 0.000 0.826 80 A HN 0.492 nan 8.150 nan 0.000 0.447 81 E N -0.463 119.767 120.200 0.051 0.000 2.072 81 E HA -0.140 4.213 4.350 0.004 0.000 0.191 81 E C 1.952 178.616 176.600 0.107 0.000 0.985 81 E CA 1.157 57.602 56.400 0.074 0.000 0.801 81 E CB -0.203 29.543 29.700 0.077 0.000 0.750 81 E HN 0.669 nan 8.360 nan 0.000 0.452 82 I N 0.958 121.592 120.570 0.108 0.000 2.163 82 I HA -0.287 3.886 4.170 0.004 0.000 0.240 82 I C 2.428 178.695 176.117 0.250 0.000 1.081 82 I CA 0.918 62.319 61.300 0.168 0.000 1.353 82 I CB -0.229 37.834 38.000 0.104 0.000 1.054 82 I HN 0.199 nan 8.210 nan 0.000 0.407 83 L N 0.404 121.719 121.223 0.155 0.000 2.083 83 L HA -0.111 4.231 4.340 0.004 0.000 0.209 83 L C 2.615 179.538 176.870 0.088 0.000 1.083 83 L CA 1.417 56.332 54.840 0.124 0.000 0.752 83 L CB -1.198 40.906 42.059 0.074 0.000 0.899 83 L HN 0.342 nan 8.230 nan 0.000 0.433 84 G N -0.650 108.199 108.800 0.081 0.000 2.498 84 G HA2 -0.281 3.682 3.960 0.004 0.000 0.219 84 G HA3 -0.281 3.682 3.960 0.004 0.000 0.219 84 G C 1.134 176.077 174.900 0.070 0.000 1.119 84 G CA 0.827 45.961 45.100 0.056 0.000 0.766 84 G HN 0.330 nan 8.290 nan 0.000 0.552 85 D N -0.281 120.210 120.400 0.152 0.000 2.354 85 D HA 0.107 4.750 4.640 0.004 0.000 0.209 85 D C 2.388 178.733 176.300 0.075 0.000 1.015 85 D CA -0.169 53.962 54.000 0.218 0.000 0.867 85 D CB -0.024 41.051 40.800 0.459 0.000 0.933 85 D HN 0.328 nan 8.370 nan 0.000 0.520 86 I N 0.456 120.982 120.570 -0.072 0.000 2.226 86 I HA -0.235 3.937 4.170 0.004 0.000 0.245 86 I C 2.329 178.007 176.117 -0.731 0.000 1.100 86 I CA 1.103 62.100 61.300 -0.505 0.000 1.374 86 I CB -0.262 37.578 38.000 -0.267 0.000 1.057 86 I HN 0.017 nan 8.210 nan 0.000 0.413 87 A N 0.811 123.401 122.820 -0.384 0.000 2.125 87 A HA -0.184 4.138 4.320 0.004 0.000 0.219 87 A C 1.849 179.200 177.584 -0.387 0.000 1.156 87 A CA 1.554 53.382 52.037 -0.348 0.000 0.671 87 A CB -0.641 18.239 19.000 -0.199 0.000 0.794 87 A HN 0.435 nan 8.150 nan 0.000 0.459 88 N N -1.284 117.174 118.700 -0.403 0.000 2.512 88 N HA -0.092 4.650 4.740 0.004 0.000 0.183 88 N C 1.067 176.168 175.510 -0.681 0.000 1.073 88 N CA 1.711 54.435 53.050 -0.542 0.000 0.911 88 N CB -0.275 37.826 38.487 -0.642 0.000 0.964 88 N HN 0.929 nan 8.380 nan 0.000 0.447 89 Y N -3.331 116.612 120.300 -0.594 0.000 2.441 89 Y HA 0.468 5.021 4.550 0.004 0.000 0.266 89 Y C 0.498 175.989 175.900 -0.682 0.000 1.093 89 Y CA -0.410 57.321 58.100 -0.616 0.000 1.246 89 Y CB 0.529 38.659 38.460 -0.549 0.000 1.262 89 Y HN -0.217 nan 8.280 nan 0.000 0.518 90 T N -0.201 113.816 114.554 -0.895 0.000 2.786 90 T HA 0.241 4.594 4.350 0.004 0.000 0.316 90 T C -1.274 173.187 174.700 -0.398 0.000 1.503 90 T CA -0.458 61.292 62.100 -0.583 0.000 1.019 90 T CB 1.506 70.029 68.868 -0.574 0.000 1.415 90 T HN 0.170 nan 8.240 nan 0.000 0.496 91 D N 1.596 121.872 120.400 -0.206 0.000 2.395 91 D HA 0.285 4.928 4.640 0.004 0.000 0.213 91 D C 0.443 176.726 176.300 -0.028 0.000 1.110 91 D CA 0.118 54.046 54.000 -0.120 0.000 0.835 91 D CB 0.407 41.151 40.800 -0.093 0.000 0.965 91 D HN 0.503 nan 8.370 nan 0.000 0.505 92 I N 1.528 122.120 120.570 0.036 0.000 2.496 92 I HA 0.156 4.328 4.170 0.004 0.000 0.285 92 I C 0.638 176.895 176.117 0.233 0.000 1.080 92 I CA -0.495 60.901 61.300 0.160 0.000 1.404 92 I CB 1.169 39.333 38.000 0.274 0.000 1.403 92 I HN -0.146 nan 8.210 nan 0.000 0.539 93 A N 9.357 132.266 122.820 0.149 0.000 2.309 93 A HA 0.555 4.878 4.320 0.004 0.000 0.290 93 A C -2.203 175.429 177.584 0.079 0.000 1.206 93 A CA -1.237 50.865 52.037 0.108 0.000 0.850 93 A CB -0.305 18.732 19.000 0.061 0.000 1.118 93 A HN 0.466 nan 8.150 nan 0.000 0.523 94 P HA 0.320 nan 4.420 nan 0.000 0.279 94 P C -0.469 176.766 177.300 -0.108 0.000 1.252 94 P CA -0.357 62.598 63.100 -0.242 0.000 0.811 94 P CB 1.058 32.320 31.700 -0.730 0.000 1.035 95 V N 2.901 122.764 119.914 -0.085 0.000 2.508 95 V HA 0.127 4.250 4.120 0.004 0.000 0.281 95 V C 0.637 176.667 176.094 -0.106 0.000 1.041 95 V CA -0.022 62.256 62.300 -0.036 0.000 1.016 95 V CB 0.010 31.862 31.823 0.048 0.000 0.984 95 V HN 0.333 nan 8.190 nan 0.000 0.478 96 L N 5.595 126.793 121.223 -0.041 0.000 2.333 96 L HA 0.671 5.014 4.340 0.004 0.000 0.280 96 L C -0.293 176.579 176.870 0.003 0.000 1.004 96 L CA -0.172 54.660 54.840 -0.013 0.000 0.820 96 L CB 1.653 43.739 42.059 0.044 0.000 1.247 96 L HN 0.698 nan 8.230 nan 0.000 0.416 97 Q N 3.345 123.139 119.800 -0.010 0.000 2.345 97 Q HA 0.584 4.927 4.340 0.004 0.000 0.275 97 Q C -1.806 174.181 176.000 -0.022 0.000 1.063 97 Q CA -0.653 55.143 55.803 -0.012 0.000 0.819 97 Q CB 3.279 31.993 28.738 -0.041 0.000 1.356 97 Q HN 0.693 nan 8.270 nan 0.000 0.418 98 I N 2.234 122.795 120.570 -0.014 0.000 2.378 98 I HA 0.539 4.712 4.170 0.004 0.000 0.291 98 I C -1.332 174.727 176.117 -0.097 0.000 0.992 98 I CA -0.226 61.041 61.300 -0.055 0.000 1.154 98 I CB 1.670 39.677 38.000 0.012 0.000 1.315 98 I HN 0.632 nan 8.210 nan 0.000 0.448 99 S N 5.625 121.244 115.700 -0.136 0.000 2.566 99 S HA 0.341 4.814 4.470 0.004 0.000 0.298 99 S C -0.890 173.574 174.600 -0.226 0.000 1.083 99 S CA -0.679 57.422 58.200 -0.165 0.000 0.978 99 S CB 1.783 64.912 63.200 -0.117 0.000 1.073 99 S HN 0.707 nan 8.310 nan 0.000 0.491 100 E N 1.633 121.651 120.200 -0.303 0.000 2.259 100 E HA 0.272 4.624 4.350 0.004 0.000 0.281 100 E C -0.992 175.539 176.600 -0.114 0.000 1.037 100 E CA -0.480 55.730 56.400 -0.318 0.000 0.854 100 E CB 0.617 30.045 29.700 -0.453 0.000 1.051 100 E HN 0.330 nan 8.360 nan 0.000 0.409 101 V N 6.225 126.118 119.914 -0.035 0.000 2.415 101 V HA -0.033 4.089 4.120 0.004 0.000 0.267 101 V C 1.112 177.221 176.094 0.025 0.000 1.042 101 V CA -0.055 62.244 62.300 -0.002 0.000 1.000 101 V CB 0.941 32.773 31.823 0.016 0.000 1.015 101 V HN 0.698 nan 8.190 nan 0.000 0.478 102 V N 5.756 125.678 119.914 0.013 0.000 2.426 102 V HA 0.067 4.189 4.120 0.004 0.000 0.242 102 V C 0.568 176.679 176.094 0.028 0.000 1.036 102 V CA 0.910 63.224 62.300 0.024 0.000 1.044 102 V CB 0.510 32.340 31.823 0.012 0.000 0.688 102 V HN 0.592 nan 8.190 nan 0.000 0.462 103 V N 0.539 120.467 119.914 0.023 0.000 2.409 103 V HA 0.269 4.392 4.120 0.004 0.000 0.290 103 V C 0.896 177.010 176.094 0.032 0.000 1.017 103 V CA -0.361 61.955 62.300 0.026 0.000 0.841 103 V CB 1.516 33.351 31.823 0.020 0.000 1.003 103 V HN 0.412 nan 8.190 nan 0.000 0.426 104 E N 4.836 125.063 120.200 0.045 0.000 2.051 104 E HA -0.062 4.291 4.350 0.004 0.000 0.192 104 E C 0.666 177.304 176.600 0.062 0.000 0.991 104 E CA 0.968 57.409 56.400 0.068 0.000 0.799 104 E CB 0.359 30.114 29.700 0.091 0.000 0.748 104 E HN 0.744 nan 8.360 nan 0.000 0.449 105 R N -0.866 119.659 120.500 0.041 0.000 2.522 105 R HA 0.188 4.530 4.340 0.004 0.000 0.273 105 R C 0.466 176.776 176.300 0.015 0.000 1.133 105 R CA 0.190 56.304 56.100 0.024 0.000 0.969 105 R CB 1.008 31.316 30.300 0.013 0.000 1.235 105 R HN -0.013 nan 8.270 nan 0.000 0.433 106 S N 1.024 116.730 115.700 0.011 0.000 2.400 106 S HA -0.246 4.227 4.470 0.004 0.000 0.232 106 S C 1.171 175.774 174.600 0.005 0.000 1.025 106 S CA 1.665 59.870 58.200 0.008 0.000 0.993 106 S CB -0.435 62.769 63.200 0.006 0.000 0.808 106 S HN 0.840 nan 8.310 nan 0.000 0.478 107 D N 1.045 121.446 120.400 0.001 0.000 2.363 107 D HA 0.024 4.666 4.640 0.004 0.000 0.220 107 D C 0.924 177.222 176.300 -0.003 0.000 0.994 107 D CA 0.467 54.465 54.000 -0.003 0.000 0.890 107 D CB -0.140 40.656 40.800 -0.008 0.000 0.906 107 D HN 0.456 nan 8.370 nan 0.000 0.530 108 R N 0.000 120.500 120.500 -0.000 0.000 2.786 108 R HA 0.000 4.343 4.340 0.004 0.000 0.208 108 R CA 0.000 56.101 56.100 0.001 0.000 0.921 108 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535