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 2gxf_1_C DATA FIRST_RESID 2 DATA SEQUENCE EQQLKDIISA CDLAIQNEDF DTLXNYYSED AVLVVKPGXI ARGKEEIKKA DATA SEQUENCE FITIANYFNH HIVPTQGKXI LLEAGDTVLV LSQTLLDXXX XXXXXXXERR DATA SEQUENCE ATYVFKKNAQ GEWLCVIDNS YGTDLIG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.530 176.600 -0.117 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 2 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 3 Q N 1.007 120.748 119.800 -0.099 0.000 2.084 3 Q HA -0.075 4.265 4.340 0.000 0.000 0.194 3 Q C 2.197 178.133 176.000 -0.107 0.000 0.969 3 Q CA 1.938 57.689 55.803 -0.087 0.000 0.829 3 Q CB -0.098 28.606 28.738 -0.058 0.000 0.904 3 Q HN 0.483 nan 8.270 nan 0.000 0.464 4 Q N 0.141 119.880 119.800 -0.102 0.000 2.152 4 Q HA -0.169 4.172 4.340 0.000 0.000 0.206 4 Q C 2.059 177.954 176.000 -0.176 0.000 0.985 4 Q CA 1.398 57.142 55.803 -0.099 0.000 0.863 4 Q CB -0.519 28.189 28.738 -0.049 0.000 0.904 4 Q HN 0.284 nan 8.270 nan 0.000 0.422 5 L N 0.504 121.568 121.223 -0.265 0.000 2.056 5 L HA -0.115 4.225 4.340 0.000 0.000 0.207 5 L C 2.699 179.387 176.870 -0.304 0.000 1.078 5 L CA 1.532 56.124 54.840 -0.414 0.000 0.749 5 L CB -0.321 41.430 42.059 -0.513 0.000 0.901 5 L HN 0.222 nan 8.230 nan 0.000 0.433 6 K N -0.101 120.179 120.400 -0.199 0.000 2.280 6 K HA -0.182 4.138 4.320 0.000 0.000 0.202 6 K C 1.450 177.968 176.600 -0.136 0.000 1.047 6 K CA 1.251 57.456 56.287 -0.136 0.000 0.942 6 K CB 0.113 32.558 32.500 -0.091 0.000 0.739 6 K HN 0.192 nan 8.250 nan 0.000 0.457 7 D N 0.051 120.366 120.400 -0.143 0.000 2.249 7 D HA -0.007 4.633 4.640 0.000 0.000 0.205 7 D C 1.597 177.787 176.300 -0.184 0.000 0.962 7 D CA 0.720 54.644 54.000 -0.126 0.000 0.860 7 D CB 0.177 40.925 40.800 -0.086 0.000 0.955 7 D HN 0.253 nan 8.370 nan 0.000 0.505 8 I N 0.603 121.024 120.570 -0.247 0.000 2.500 8 I HA -0.157 4.013 4.170 0.000 0.000 0.252 8 I C 1.931 177.782 176.117 -0.445 0.000 1.142 8 I CA 0.306 61.371 61.300 -0.392 0.000 1.451 8 I CB 0.106 37.895 38.000 -0.350 0.000 1.093 8 I HN -0.032 nan 8.210 nan 0.000 0.430 9 I N 0.960 121.349 120.570 -0.302 0.000 2.142 9 I HA -0.257 3.913 4.170 0.000 0.000 0.240 9 I C 2.910 178.898 176.117 -0.214 0.000 1.078 9 I CA 1.960 63.115 61.300 -0.241 0.000 1.343 9 I CB -1.526 36.381 38.000 -0.155 0.000 1.046 9 I HN 0.309 nan 8.210 nan 0.000 0.405 10 S N 1.826 117.424 115.700 -0.170 0.000 2.368 10 S HA -0.142 4.328 4.470 0.000 0.000 0.225 10 S C 2.301 176.808 174.600 -0.156 0.000 1.030 10 S CA 1.164 59.289 58.200 -0.125 0.000 0.999 10 S CB -0.810 62.335 63.200 -0.092 0.000 0.844 10 S HN 0.406 nan 8.310 nan 0.000 0.459 11 A N 0.944 123.628 122.820 -0.227 0.000 1.908 11 A HA -0.117 4.204 4.320 0.000 0.000 0.218 11 A C 2.544 179.968 177.584 -0.268 0.000 1.181 11 A CA 1.745 53.638 52.037 -0.240 0.000 0.627 11 A CB -1.590 17.203 19.000 -0.345 0.000 0.818 11 A HN 0.731 nan 8.150 nan 0.000 0.445 12 C N -0.987 118.068 119.300 -0.409 0.000 2.466 12 C HA -0.068 4.392 4.460 0.000 0.000 0.278 12 C C 2.489 177.387 174.990 -0.153 0.000 1.288 12 C CA 0.900 59.747 59.018 -0.284 0.000 1.722 12 C CB -1.106 26.436 27.740 -0.331 0.000 2.017 12 C HN 0.677 nan 8.230 nan 0.000 0.488 13 D N 0.571 120.895 120.400 -0.126 0.000 2.158 13 D HA -0.154 4.486 4.640 0.000 0.000 0.197 13 D C 1.969 178.246 176.300 -0.037 0.000 0.995 13 D CA 1.259 55.228 54.000 -0.051 0.000 0.846 13 D CB -0.122 40.657 40.800 -0.036 0.000 0.941 13 D HN 0.358 nan 8.370 nan 0.000 0.456 14 L N 0.765 121.952 121.223 -0.059 0.000 2.095 14 L HA 0.088 4.428 4.340 0.000 0.000 0.204 14 L C 2.351 179.183 176.870 -0.064 0.000 1.080 14 L CA 1.707 56.519 54.840 -0.047 0.000 0.759 14 L CB -0.792 41.240 42.059 -0.045 0.000 0.914 14 L HN -0.031 nan 8.230 nan 0.000 0.439 15 A N -0.414 122.363 122.820 -0.072 0.000 2.076 15 A HA -0.190 4.130 4.320 0.000 0.000 0.220 15 A C 2.214 179.689 177.584 -0.182 0.000 1.160 15 A CA 2.084 54.067 52.037 -0.090 0.000 0.653 15 A CB -0.877 18.113 19.000 -0.016 0.000 0.801 15 A HN 0.548 nan 8.150 nan 0.000 0.455 16 I N -1.292 119.198 120.570 -0.134 0.000 2.480 16 I HA -0.204 3.966 4.170 0.000 0.000 0.251 16 I C 2.641 178.720 176.117 -0.062 0.000 1.124 16 I CA 0.880 62.119 61.300 -0.102 0.000 1.444 16 I CB -0.376 37.625 38.000 0.002 0.000 1.098 16 I HN 0.407 nan 8.210 nan 0.000 0.428 17 Q N 0.843 120.625 119.800 -0.030 0.000 2.079 17 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 17 Q C 1.334 177.299 176.000 -0.059 0.000 0.974 17 Q CA 1.285 57.086 55.803 -0.003 0.000 0.840 17 Q CB -0.249 28.494 28.738 0.008 0.000 0.898 17 Q HN 0.588 nan 8.270 nan 0.000 0.430 18 N N 1.039 119.675 118.700 -0.107 0.000 2.515 18 N HA -0.045 4.695 4.740 0.000 0.000 0.191 18 N C -0.722 174.653 175.510 -0.224 0.000 1.182 18 N CA -0.101 52.874 53.050 -0.126 0.000 0.879 18 N CB 0.176 38.600 38.487 -0.106 0.000 0.984 18 N HN 0.204 nan 8.380 nan 0.000 0.453 19 E N 1.373 121.359 120.200 -0.355 0.000 2.365 19 E HA -0.189 4.161 4.350 0.000 0.000 0.237 19 E C -0.935 175.143 176.600 -0.871 0.000 1.238 19 E CA 0.593 56.555 56.400 -0.730 0.000 0.718 19 E CB -1.031 28.517 29.700 -0.253 0.000 1.218 19 E HN 0.583 nan 8.360 nan 0.000 0.387 20 D N -0.282 119.713 120.400 -0.675 0.000 2.736 20 D HA 0.084 4.724 4.640 0.000 0.000 0.293 20 D C 0.396 176.515 176.300 -0.301 0.000 1.241 20 D CA -0.667 53.111 54.000 -0.369 0.000 0.965 20 D CB -0.594 40.103 40.800 -0.172 0.000 0.992 20 D HN 0.098 nan 8.370 nan 0.000 0.510 21 F N 1.108 121.073 119.950 0.025 0.000 2.494 21 F HA -0.102 4.425 4.527 0.000 0.000 0.298 21 F C 1.611 177.440 175.800 0.049 0.000 1.106 21 F CA 0.770 58.785 58.000 0.026 0.000 1.452 21 F CB -0.418 38.618 39.000 0.060 0.000 1.085 21 F HN 0.192 nan 8.300 nan 0.000 0.569 22 D N -0.699 119.795 120.400 0.157 0.000 2.178 22 D HA -0.170 4.470 4.640 0.000 0.000 0.202 22 D C 2.028 178.369 176.300 0.068 0.000 0.974 22 D CA 1.588 55.654 54.000 0.110 0.000 0.841 22 D CB -0.944 39.899 40.800 0.071 0.000 0.953 22 D HN 0.341 nan 8.370 nan 0.000 0.478 23 T N -2.124 112.456 114.554 0.043 0.000 3.051 23 T HA 0.091 4.441 4.350 0.000 0.000 0.255 23 T C 0.784 175.521 174.700 0.062 0.000 1.085 23 T CA -0.496 61.614 62.100 0.017 0.000 1.109 23 T CB -0.387 68.487 68.868 0.011 0.000 0.921 23 T HN 0.121 nan 8.240 nan 0.000 0.488 27 Y N 0.162 120.483 120.300 0.036 0.000 2.462 27 Y HA 0.310 4.860 4.550 0.000 0.000 0.261 27 Y C -0.086 175.752 175.900 -0.105 0.000 1.146 27 Y CA 0.243 58.314 58.100 -0.049 0.000 1.283 27 Y CB 0.107 38.474 38.460 -0.154 0.000 1.090 27 Y HN 0.045 nan 8.280 nan 0.000 0.526 28 Y N -0.305 120.124 120.300 0.216 0.000 2.419 28 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 28 Y C 0.869 176.836 175.900 0.112 0.000 1.162 28 Y CA -1.572 56.625 58.100 0.161 0.000 1.174 28 Y CB 1.044 39.595 38.460 0.151 0.000 1.228 28 Y HN -0.169 nan 8.280 nan 0.000 0.473 29 S N 0.259 116.126 115.700 0.279 0.000 2.655 29 S HA 0.134 4.604 4.470 0.000 0.000 0.265 29 S C 0.975 175.658 174.600 0.139 0.000 1.240 29 S CA -0.352 57.948 58.200 0.166 0.000 0.986 29 S CB 1.211 64.490 63.200 0.131 0.000 0.985 29 S HN 0.745 nan 8.310 nan 0.000 0.562 30 E N 0.460 120.713 120.200 0.088 0.000 2.112 30 E HA -0.059 4.291 4.350 0.000 0.000 0.190 30 E C 0.795 177.423 176.600 0.047 0.000 0.979 30 E CA 1.507 57.944 56.400 0.063 0.000 0.814 30 E CB -0.159 29.567 29.700 0.043 0.000 0.762 30 E HN 0.835 nan 8.360 nan 0.000 0.460 31 D N -0.580 119.847 120.400 0.045 0.000 2.427 31 D HA 0.187 4.827 4.640 0.000 0.000 0.224 31 D C 0.127 176.446 176.300 0.032 0.000 1.157 31 D CA -0.063 53.955 54.000 0.029 0.000 0.828 31 D CB -0.359 40.456 40.800 0.024 0.000 0.974 31 D HN 0.136 nan 8.370 nan 0.000 0.498 32 A N 0.388 123.240 122.820 0.053 0.000 2.475 32 A HA 0.447 4.767 4.320 0.000 0.000 0.239 32 A C 0.430 178.017 177.584 0.006 0.000 1.087 32 A CA -0.007 52.068 52.037 0.062 0.000 0.779 32 A CB 0.380 19.470 19.000 0.149 0.000 1.036 32 A HN 0.527 nan 8.150 nan 0.000 0.506 33 V N -0.349 119.571 119.914 0.009 0.000 2.709 33 V HA 0.762 4.882 4.120 0.000 0.000 0.308 33 V C -0.591 175.489 176.094 -0.024 0.000 1.062 33 V CA -0.895 61.389 62.300 -0.026 0.000 0.901 33 V CB 1.513 33.326 31.823 -0.015 0.000 1.003 33 V HN 1.004 nan 8.190 nan 0.000 0.425 34 L N 5.101 126.276 121.223 -0.080 0.000 2.381 34 L HA 0.674 5.014 4.340 0.000 0.000 0.274 34 L C -0.941 175.876 176.870 -0.088 0.000 0.988 34 L CA -0.502 54.292 54.840 -0.076 0.000 0.824 34 L CB 2.181 44.114 42.059 -0.209 0.000 1.263 34 L HN 0.679 nan 8.230 nan 0.000 0.410 35 V N 6.499 126.398 119.914 -0.025 0.000 2.353 35 V HA 0.129 4.249 4.120 0.000 0.000 0.264 35 V C 1.287 177.358 176.094 -0.039 0.000 1.049 35 V CA -0.268 61.996 62.300 -0.059 0.000 0.896 35 V CB 1.183 32.976 31.823 -0.049 0.000 1.025 35 V HN 0.758 nan 8.190 nan 0.000 0.475 36 V N 4.388 124.231 119.914 -0.118 0.000 2.323 36 V HA -0.001 4.119 4.120 0.000 0.000 0.244 36 V C 0.666 176.746 176.094 -0.024 0.000 1.041 36 V CA 1.590 63.819 62.300 -0.119 0.000 1.025 36 V CB -0.663 31.047 31.823 -0.188 0.000 0.656 36 V HN 1.046 nan 8.190 nan 0.000 0.451 37 K N -1.755 118.571 120.400 -0.123 0.000 2.597 37 K HA 0.532 4.852 4.320 0.000 0.000 0.282 37 K C -3.357 173.036 176.600 -0.345 0.000 0.975 37 K CA -1.858 54.331 56.287 -0.163 0.000 0.867 37 K CB 0.206 32.666 32.500 -0.068 0.000 1.465 37 K HN -0.206 nan 8.250 nan 0.000 0.417 38 P HA 0.115 nan 4.420 nan 0.000 0.261 38 P C 0.267 177.442 177.300 -0.208 0.000 1.165 38 P CA 1.962 64.847 63.100 -0.358 0.000 0.759 38 P CB 0.143 31.690 31.700 -0.255 0.000 0.772 42 A N 4.773 127.514 122.820 -0.132 0.000 2.318 42 A HA 0.911 5.231 4.320 0.000 0.000 0.324 42 A C -0.597 176.919 177.584 -0.112 0.000 1.170 42 A CA -0.769 51.187 52.037 -0.135 0.000 0.810 42 A CB 1.067 19.953 19.000 -0.190 0.000 1.198 42 A HN 0.741 nan 8.150 nan 0.000 0.484 43 R N 1.722 122.171 120.500 -0.085 0.000 2.494 43 R HA 0.725 5.065 4.340 0.000 0.000 0.305 43 R C 0.064 176.332 176.300 -0.054 0.000 0.959 43 R CA -0.095 55.968 56.100 -0.062 0.000 0.864 43 R CB 1.844 32.117 30.300 -0.044 0.000 1.159 43 R HN 1.775 nan 8.270 nan 0.000 0.446 44 G N 1.825 110.599 108.800 -0.042 0.000 2.719 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 44 G C 0.213 175.092 174.900 -0.036 0.000 1.201 44 G CA -0.642 44.443 45.100 -0.025 0.000 0.768 44 G HN 0.651 nan 8.290 nan 0.000 0.629 45 K N 0.162 120.559 120.400 -0.004 0.000 2.103 45 K HA -0.162 4.158 4.320 0.000 0.000 0.207 45 K C 2.276 178.874 176.600 -0.002 0.000 1.048 45 K CA 1.955 58.246 56.287 0.008 0.000 0.930 45 K CB 0.009 32.541 32.500 0.053 0.000 0.716 45 K HN 0.685 nan 8.250 nan 0.000 0.444 46 E N 1.197 121.394 120.200 -0.005 0.000 2.015 46 E HA -0.200 4.150 4.350 0.000 0.000 0.191 46 E C 1.771 178.351 176.600 -0.033 0.000 0.991 46 E CA 1.258 57.653 56.400 -0.008 0.000 0.802 46 E CB 0.136 29.832 29.700 -0.006 0.000 0.759 46 E HN 0.242 nan 8.360 nan 0.000 0.447 47 E N 0.191 120.361 120.200 -0.050 0.000 2.118 47 E HA -0.204 4.146 4.350 0.000 0.000 0.195 47 E C 2.198 178.730 176.600 -0.114 0.000 0.992 47 E CA 1.214 57.568 56.400 -0.076 0.000 0.804 47 E CB -0.108 29.546 29.700 -0.078 0.000 0.741 47 E HN 0.433 nan 8.360 nan 0.000 0.458 48 I N 0.830 121.323 120.570 -0.128 0.000 2.315 48 I HA -0.244 3.926 4.170 0.000 0.000 0.248 48 I C 2.566 178.634 176.117 -0.082 0.000 1.117 48 I CA 0.926 62.110 61.300 -0.193 0.000 1.404 48 I CB -0.180 37.653 38.000 -0.278 0.000 1.071 48 I HN 0.026 nan 8.210 nan 0.000 0.419 49 K N 1.621 122.016 120.400 -0.008 0.000 2.026 49 K HA -0.202 4.118 4.320 0.000 0.000 0.208 49 K C 2.127 178.682 176.600 -0.076 0.000 1.048 49 K CA 1.522 57.837 56.287 0.046 0.000 0.929 49 K CB 0.054 32.586 32.500 0.054 0.000 0.713 49 K HN 0.137 nan 8.250 nan 0.000 0.439 50 K N 0.102 120.449 120.400 -0.088 0.000 2.032 50 K HA -0.158 4.162 4.320 0.000 0.000 0.209 50 K C 2.175 178.679 176.600 -0.160 0.000 1.048 50 K CA 1.378 57.596 56.287 -0.114 0.000 0.927 50 K CB -0.245 32.207 32.500 -0.081 0.000 0.712 50 K HN 0.231 nan 8.250 nan 0.000 0.441 51 A N 1.032 123.735 122.820 -0.194 0.000 1.892 51 A HA -0.198 4.122 4.320 0.000 0.000 0.218 51 A C 1.989 179.399 177.584 -0.290 0.000 1.188 51 A CA 1.582 53.458 52.037 -0.268 0.000 0.631 51 A CB -0.799 17.976 19.000 -0.374 0.000 0.822 51 A HN 0.204 nan 8.150 nan 0.000 0.447 52 F N -0.149 119.654 119.950 -0.245 0.000 2.146 52 F HA -0.078 4.449 4.527 0.000 0.000 0.298 52 F C 2.201 177.674 175.800 -0.545 0.000 1.096 52 F CA 1.124 58.944 58.000 -0.299 0.000 1.275 52 F CB -0.461 38.370 39.000 -0.282 0.000 1.008 52 F HN 0.121 nan 8.300 nan 0.000 0.480 53 I N -0.788 119.416 120.570 -0.610 0.000 2.226 53 I HA -0.319 3.851 4.170 0.000 0.000 0.245 53 I C 2.235 178.285 176.117 -0.111 0.000 1.100 53 I CA 1.635 62.608 61.300 -0.545 0.000 1.374 53 I CB -0.861 36.925 38.000 -0.357 0.000 1.057 53 I HN 0.127 nan 8.210 nan 0.000 0.413 54 T N 2.010 116.517 114.554 -0.079 0.000 2.643 54 T HA -0.134 4.216 4.350 0.000 0.000 0.264 54 T C 1.638 176.417 174.700 0.131 0.000 1.045 54 T CA 1.609 63.720 62.100 0.019 0.000 1.155 54 T CB -0.443 68.406 68.868 -0.032 0.000 0.863 54 T HN 0.498 nan 8.240 nan 0.000 0.420 55 I N 0.110 120.712 120.570 0.053 0.000 3.616 55 I HA 0.413 4.583 4.170 0.000 0.000 0.306 55 I C 2.070 178.408 176.117 0.368 0.000 1.232 55 I CA -0.222 61.140 61.300 0.103 0.000 1.182 55 I CB -0.615 37.308 38.000 -0.128 0.000 1.007 55 I HN 0.064 nan 8.210 nan 0.000 0.479 56 A N 2.980 126.003 122.820 0.338 0.000 1.877 56 A HA -0.172 4.148 4.320 0.000 0.000 0.216 56 A C 1.199 178.990 177.584 0.345 0.000 1.186 56 A CA 1.571 53.834 52.037 0.376 0.000 0.620 56 A CB -1.008 18.216 19.000 0.375 0.000 0.822 56 A HN 0.782 nan 8.150 nan 0.000 0.443 57 N N -1.191 117.663 118.700 0.257 0.000 2.868 57 N HA 0.422 5.162 4.740 0.000 0.000 0.252 57 N C -1.431 174.038 175.510 -0.069 0.000 1.130 57 N CA -0.067 53.032 53.050 0.080 0.000 1.026 57 N CB 0.120 38.574 38.487 -0.055 0.000 1.335 57 N HN 0.432 nan 8.380 nan 0.000 0.516 58 Y N 0.841 121.239 120.300 0.164 0.000 2.712 58 Y HA 0.224 4.774 4.550 0.000 0.000 0.287 58 Y C -0.797 175.191 175.900 0.148 0.000 0.944 58 Y CA -1.002 57.179 58.100 0.135 0.000 1.122 58 Y CB 0.068 38.583 38.460 0.092 0.000 1.182 58 Y HN 0.372 nan 8.280 nan 0.000 0.632 59 F N 3.086 123.134 119.950 0.164 0.000 2.375 59 F HA 0.342 4.869 4.527 0.000 0.000 0.333 59 F C 0.267 176.149 175.800 0.137 0.000 1.104 59 F CA -0.827 57.257 58.000 0.140 0.000 1.149 59 F CB 0.824 39.889 39.000 0.107 0.000 1.190 59 F HN 0.289 nan 8.300 nan 0.000 0.533 60 N N 3.875 122.515 118.700 -0.101 0.000 2.462 60 N HA 0.095 4.835 4.740 0.000 0.000 0.242 60 N C -0.737 174.974 175.510 0.334 0.000 1.010 60 N CA -0.454 52.653 53.050 0.095 0.000 0.939 60 N CB 0.072 38.527 38.487 -0.054 0.000 1.127 60 N HN 0.685 nan 8.380 nan 0.000 0.509 61 H N 2.565 121.812 119.070 0.296 0.000 3.152 61 H HA -0.142 4.414 4.556 0.000 0.000 0.319 61 H C 0.395 175.905 175.328 0.303 0.000 0.994 61 H CA 1.310 57.530 56.048 0.286 0.000 1.370 61 H CB -0.046 29.821 29.762 0.174 0.000 1.322 61 H HN 0.740 nan 8.280 nan 0.000 0.590 62 H N 3.452 122.427 119.070 -0.160 0.000 2.680 62 H HA -0.152 4.404 4.556 0.000 0.000 0.328 62 H C -1.134 174.188 175.328 -0.010 0.000 1.139 62 H CA 0.782 56.707 56.048 -0.206 0.000 1.124 62 H CB -0.974 28.505 29.762 -0.472 0.000 1.584 62 H HN 0.396 nan 8.280 nan 0.000 0.410 63 I N 2.555 123.162 120.570 0.063 0.000 2.715 63 I HA 0.124 4.294 4.170 0.000 0.000 0.288 63 I C -0.655 175.554 176.117 0.153 0.000 1.371 63 I CA -0.423 60.881 61.300 0.007 0.000 1.056 63 I CB 2.234 40.213 38.000 -0.035 0.000 1.339 63 I HN 0.049 nan 8.210 nan 0.000 0.425 64 V N 7.602 127.547 119.914 0.053 0.000 2.462 64 V HA 0.361 4.481 4.120 0.000 0.000 0.288 64 V C -2.017 174.099 176.094 0.037 0.000 1.020 64 V CA -1.083 61.283 62.300 0.110 0.000 0.857 64 V CB 1.939 33.805 31.823 0.072 0.000 1.013 64 V HN 0.556 nan 8.190 nan 0.000 0.431 65 P HA 0.369 nan 4.420 nan 0.000 0.275 65 P C -0.437 176.872 177.300 0.015 0.000 1.270 65 P CA 0.070 63.175 63.100 0.008 0.000 0.791 65 P CB 0.856 32.559 31.700 0.004 0.000 1.089 66 T N -0.427 114.130 114.554 0.005 0.000 3.295 66 T HA 0.161 4.511 4.350 0.000 0.000 0.331 66 T C -0.651 174.051 174.700 0.003 0.000 1.142 66 T CA -0.472 61.630 62.100 0.004 0.000 1.078 66 T CB 1.272 70.138 68.868 -0.003 0.000 1.150 66 T HN 0.370 nan 8.240 nan 0.000 0.465 67 Q N 1.810 121.612 119.800 0.005 0.000 2.315 67 Q HA 0.514 4.854 4.340 0.000 0.000 0.289 67 Q C 0.485 176.485 176.000 0.000 0.000 1.044 67 Q CA 0.678 56.484 55.803 0.006 0.000 0.920 67 Q CB 0.214 28.952 28.738 0.001 0.000 1.214 67 Q HN 0.922 nan 8.270 nan 0.000 0.392 68 G N 3.032 111.833 108.800 0.001 0.000 3.257 68 G HA2 0.348 4.308 3.960 0.000 0.000 0.205 68 G HA3 0.348 4.308 3.960 0.000 0.000 0.205 68 G C -0.915 173.982 174.900 -0.005 0.000 1.234 68 G CA -0.844 44.253 45.100 -0.005 0.000 0.918 68 G HN 0.664 nan 8.290 nan 0.000 0.602 72 L N 5.708 126.911 121.223 -0.033 0.000 2.349 72 L HA 0.566 4.906 4.340 0.000 0.000 0.278 72 L C -0.896 175.952 176.870 -0.037 0.000 0.996 72 L CA -0.123 54.690 54.840 -0.046 0.000 0.825 72 L CB 1.724 43.729 42.059 -0.090 0.000 1.243 72 L HN 0.351 nan 8.230 nan 0.000 0.412 73 L N 3.693 124.902 121.223 -0.023 0.000 2.313 73 L HA 0.451 4.791 4.340 0.000 0.000 0.273 73 L C -0.002 176.865 176.870 -0.006 0.000 1.028 73 L CA -0.324 54.511 54.840 -0.009 0.000 0.871 73 L CB 1.251 43.313 42.059 0.005 0.000 1.242 73 L HN 0.598 nan 8.230 nan 0.000 0.434 74 E N 2.825 123.018 120.200 -0.012 0.000 2.227 74 E HA 0.556 4.906 4.350 0.000 0.000 0.282 74 E C -0.390 176.244 176.600 0.056 0.000 1.015 74 E CA -0.444 55.960 56.400 0.007 0.000 0.823 74 E CB 1.552 31.241 29.700 -0.019 0.000 1.081 74 E HN 0.611 nan 8.360 nan 0.000 0.396 75 A N 4.364 127.243 122.820 0.098 0.000 3.258 75 A HA 0.546 4.866 4.320 0.000 0.000 0.318 75 A C 0.726 178.388 177.584 0.129 0.000 0.990 75 A CA 0.139 52.233 52.037 0.095 0.000 0.885 75 A CB -0.012 19.035 19.000 0.079 0.000 1.090 75 A HN 0.982 nan 8.150 nan 0.000 0.479 76 G N 1.379 110.267 108.800 0.147 0.000 3.099 76 G HA2 -0.469 3.491 3.960 0.000 0.000 0.331 76 G HA3 -0.469 3.491 3.960 0.000 0.000 0.331 76 G C 1.200 176.232 174.900 0.221 0.000 1.216 76 G CA 1.279 46.472 45.100 0.156 0.000 0.977 76 G HN 0.614 nan 8.290 nan 0.000 0.600 77 D N 1.311 121.801 120.400 0.151 0.000 2.097 77 D HA 0.057 4.698 4.640 0.000 0.000 0.195 77 D C 1.912 178.368 176.300 0.260 0.000 0.989 77 D CA 2.430 56.499 54.000 0.116 0.000 0.827 77 D CB -0.470 40.371 40.800 0.068 0.000 0.966 77 D HN 0.924 nan 8.370 nan 0.000 0.456 78 T N -2.442 112.299 114.554 0.312 0.000 2.937 78 T HA 0.636 4.986 4.350 0.000 0.000 0.283 78 T C -0.503 174.407 174.700 0.349 0.000 1.012 78 T CA -0.826 61.517 62.100 0.406 0.000 0.997 78 T CB 1.985 70.993 68.868 0.233 0.000 1.136 78 T HN -0.199 nan 8.240 nan 0.000 0.551 79 V N 1.861 121.925 119.914 0.250 0.000 2.711 79 V HA 0.489 4.609 4.120 0.000 0.000 0.304 79 V C -1.129 175.024 176.094 0.098 0.000 1.097 79 V CA -0.934 61.393 62.300 0.046 0.000 0.906 79 V CB 1.653 33.299 31.823 -0.294 0.000 1.015 79 V HN 1.000 nan 8.190 nan 0.000 0.427 80 L N 7.124 128.385 121.223 0.064 0.000 2.257 80 L HA 0.678 5.018 4.340 0.000 0.000 0.290 80 L C -0.489 176.419 176.870 0.064 0.000 1.044 80 L CA 0.212 55.096 54.840 0.073 0.000 0.810 80 L CB 1.405 43.490 42.059 0.043 0.000 1.193 80 L HN 0.434 nan 8.230 nan 0.000 0.425 81 V N 6.906 126.896 119.914 0.126 0.000 2.407 81 V HA 0.348 4.468 4.120 0.000 0.000 0.278 81 V C 0.164 176.281 176.094 0.038 0.000 1.037 81 V CA -0.463 61.910 62.300 0.122 0.000 0.900 81 V CB 1.339 33.342 31.823 0.300 0.000 0.983 81 V HN 0.596 nan 8.190 nan 0.000 0.459 82 L N 4.446 125.670 121.223 0.000 0.000 2.371 82 L HA 0.429 4.769 4.340 0.000 0.000 0.262 82 L C 0.368 177.218 176.870 -0.033 0.000 1.054 82 L CA 0.080 54.890 54.840 -0.051 0.000 0.924 82 L CB 1.209 43.244 42.059 -0.039 0.000 1.295 82 L HN 0.633 nan 8.230 nan 0.000 0.441 83 S N 2.911 118.584 115.700 -0.045 0.000 2.452 83 S HA 0.212 4.682 4.470 0.000 0.000 0.284 83 S C -0.313 174.278 174.600 -0.015 0.000 1.171 83 S CA -0.469 57.743 58.200 0.021 0.000 1.064 83 S CB 1.015 64.324 63.200 0.182 0.000 0.967 83 S HN 0.621 nan 8.310 nan 0.000 0.484 84 Q N 3.819 123.615 119.800 -0.007 0.000 2.257 84 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 84 Q C -1.168 174.830 176.000 -0.003 0.000 0.920 84 Q CA -0.320 55.473 55.803 -0.017 0.000 0.927 84 Q CB 0.998 29.725 28.738 -0.019 0.000 1.229 84 Q HN 0.637 nan 8.270 nan 0.000 0.433 85 T N 4.965 119.512 114.554 -0.011 0.000 2.792 85 T HA 0.436 4.786 4.350 0.000 0.000 0.280 85 T C -0.251 174.437 174.700 -0.020 0.000 0.990 85 T CA -0.535 61.561 62.100 -0.006 0.000 0.960 85 T CB 0.645 69.512 68.868 -0.002 0.000 0.939 85 T HN 0.521 nan 8.240 nan 0.000 0.439 86 L N 3.526 124.740 121.223 -0.015 0.000 2.312 86 L HA 0.402 4.742 4.340 0.000 0.000 0.281 86 L C 1.109 177.965 176.870 -0.025 0.000 1.070 86 L CA -0.671 54.157 54.840 -0.020 0.000 0.805 86 L CB 1.067 43.117 42.059 -0.016 0.000 1.174 86 L HN 0.518 nan 8.230 nan 0.000 0.434 87 L N 1.454 122.658 121.223 -0.032 0.000 2.168 87 L HA 0.172 4.512 4.340 0.000 0.000 0.203 87 L C 0.306 177.150 176.870 -0.042 0.000 1.078 87 L CA 1.597 56.412 54.840 -0.041 0.000 0.780 87 L CB 0.111 42.142 42.059 -0.047 0.000 0.939 87 L HN 0.642 nan 8.230 nan 0.000 0.451 100 R N 1.234 121.702 120.500 -0.054 0.000 2.521 100 R HA 0.362 4.702 4.340 0.000 0.000 0.295 100 R C -1.187 175.070 176.300 -0.073 0.000 1.183 100 R CA -0.546 55.508 56.100 -0.076 0.000 0.957 100 R CB 1.156 31.395 30.300 -0.103 0.000 1.171 100 R HN 0.503 nan 8.270 nan 0.000 0.494 101 R N 2.964 123.420 120.500 -0.072 0.000 2.205 101 R HA 0.430 4.770 4.340 0.000 0.000 0.342 101 R C -0.431 175.797 176.300 -0.120 0.000 1.058 101 R CA -0.284 55.768 56.100 -0.080 0.000 0.904 101 R CB 1.564 31.829 30.300 -0.058 0.000 1.089 101 R HN 0.502 nan 8.270 nan 0.000 0.471 102 A N 1.968 124.673 122.820 -0.192 0.000 2.269 102 A HA 0.611 4.931 4.320 0.000 0.000 0.327 102 A C -0.022 177.287 177.584 -0.458 0.000 1.112 102 A CA -0.643 51.187 52.037 -0.345 0.000 0.865 102 A CB 1.254 19.948 19.000 -0.509 0.000 1.227 102 A HN 0.633 nan 8.150 nan 0.000 0.498 103 T N -0.953 113.299 114.554 -0.503 0.000 2.906 103 T HA 0.646 4.996 4.350 0.000 0.000 0.302 103 T C -1.250 173.245 174.700 -0.341 0.000 1.002 103 T CA -0.325 61.568 62.100 -0.344 0.000 0.988 103 T CB 0.148 68.933 68.868 -0.138 0.000 0.972 103 T HN 0.374 nan 8.240 nan 0.000 0.447 104 Y N 1.359 121.685 120.300 0.044 0.000 2.509 104 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 104 Y C -0.210 175.667 175.900 -0.039 0.000 1.038 104 Y CA -1.642 56.447 58.100 -0.019 0.000 1.089 104 Y CB 1.999 40.484 38.460 0.043 0.000 1.241 104 Y HN 0.540 nan 8.280 nan 0.000 0.468 105 V N 3.703 123.604 119.914 -0.023 0.000 2.443 105 V HA 0.426 4.546 4.120 0.000 0.000 0.293 105 V C -1.019 174.987 176.094 -0.147 0.000 1.021 105 V CA -0.994 61.311 62.300 0.008 0.000 0.848 105 V CB 0.749 32.595 31.823 0.038 0.000 0.998 105 V HN 0.508 nan 8.190 nan 0.000 0.424 106 F N 2.967 123.023 119.950 0.177 0.000 2.507 106 F HA 0.737 5.264 4.527 0.000 0.000 0.327 106 F C 0.171 176.255 175.800 0.474 0.000 1.068 106 F CA -0.783 57.386 58.000 0.283 0.000 0.965 106 F CB 2.033 41.184 39.000 0.251 0.000 1.192 106 F HN 0.313 nan 8.300 nan 0.000 0.476 107 K N 2.229 123.006 120.400 0.628 0.000 2.471 107 K HA 0.285 4.605 4.320 0.000 0.000 0.252 107 K C -1.031 175.608 176.600 0.064 0.000 0.938 107 K CA -0.821 55.700 56.287 0.392 0.000 0.796 107 K CB 1.360 33.973 32.500 0.189 0.000 1.161 107 K HN 0.575 nan 8.250 nan 0.000 0.425 108 K N 4.407 124.411 120.400 -0.661 0.000 2.349 108 K HA 0.055 4.375 4.320 0.000 0.000 0.289 108 K C -0.055 176.269 176.600 -0.461 0.000 1.064 108 K CA -0.489 55.150 56.287 -1.081 0.000 0.947 108 K CB 0.296 31.619 32.500 -1.961 0.000 1.007 108 K HN 0.761 nan 8.250 nan 0.000 0.478 109 N N 3.993 122.525 118.700 -0.280 0.000 2.322 109 N HA -0.003 4.737 4.740 0.000 0.000 0.270 109 N C 0.894 176.310 175.510 -0.158 0.000 1.286 109 N CA 0.267 53.225 53.050 -0.154 0.000 0.948 109 N CB 0.014 38.452 38.487 -0.082 0.000 1.164 109 N HN 0.462 nan 8.380 nan 0.000 0.551 110 A N -0.501 122.260 122.820 -0.098 0.000 1.908 110 A HA -0.216 4.104 4.320 0.000 0.000 0.218 110 A C 1.943 179.476 177.584 -0.085 0.000 1.181 110 A CA 1.637 53.625 52.037 -0.083 0.000 0.627 110 A CB -0.897 18.071 19.000 -0.053 0.000 0.818 110 A HN 0.684 nan 8.150 nan 0.000 0.445 111 Q N -1.334 118.420 119.800 -0.077 0.000 2.439 111 Q HA 0.162 4.502 4.340 0.000 0.000 0.211 111 Q C 1.390 177.340 176.000 -0.085 0.000 0.978 111 Q CA 1.116 56.880 55.803 -0.066 0.000 0.897 111 Q CB -0.479 28.228 28.738 -0.052 0.000 0.956 111 Q HN 1.087 nan 8.270 nan 0.000 0.483 112 G N 0.310 109.026 108.800 -0.140 0.000 2.157 112 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 112 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 112 G C -0.376 174.403 174.900 -0.202 0.000 0.979 112 G CA 0.227 45.220 45.100 -0.179 0.000 0.650 112 G HN 0.489 nan 8.290 nan 0.000 0.529 113 E N -0.325 119.780 120.200 -0.160 0.000 2.174 113 E HA 0.494 4.844 4.350 0.000 0.000 0.282 113 E C -0.466 176.089 176.600 -0.075 0.000 0.992 113 E CA -1.337 55.024 56.400 -0.065 0.000 0.803 113 E CB 0.834 30.531 29.700 -0.004 0.000 1.090 113 E HN 0.328 nan 8.360 nan 0.000 0.396 114 W N 4.065 125.396 121.300 0.052 0.000 2.446 114 W HA 0.224 4.884 4.660 0.000 0.000 0.316 114 W C -0.258 176.389 176.519 0.212 0.000 1.376 114 W CA -0.356 57.050 57.345 0.102 0.000 1.300 114 W CB 0.348 29.809 29.460 0.001 0.000 1.351 114 W HN 0.381 nan 8.180 nan 0.000 0.530 115 L N 3.796 125.294 121.223 0.458 0.000 2.358 115 L HA 0.498 4.838 4.340 0.000 0.000 0.268 115 L C 0.082 177.233 176.870 0.469 0.000 1.032 115 L CA -1.104 53.975 54.840 0.399 0.000 0.805 115 L CB 1.188 43.376 42.059 0.216 0.000 1.253 115 L HN 0.338 nan 8.230 nan 0.000 0.452 116 C N 1.029 120.446 119.300 0.195 0.000 2.388 116 C HA 0.488 4.948 4.460 0.000 0.000 0.362 116 C C 1.277 176.273 174.990 0.011 0.000 1.266 116 C CA -0.364 58.503 59.018 -0.252 0.000 2.028 116 C CB 0.432 27.904 27.740 -0.448 0.000 2.440 116 C HN 0.621 nan 8.230 nan 0.000 0.547 117 V N 5.246 125.129 119.914 -0.052 0.000 3.151 117 V HA 0.329 4.449 4.120 0.000 0.000 0.241 117 V C 0.320 176.439 176.094 0.041 0.000 1.173 117 V CA 0.504 62.833 62.300 0.049 0.000 1.154 117 V CB -0.229 31.630 31.823 0.060 0.000 0.898 117 V HN 0.747 nan 8.190 nan 0.000 0.473 118 I N 1.533 122.102 120.570 -0.002 0.000 2.468 118 I HA 0.448 4.618 4.170 0.000 0.000 0.284 118 I C -1.514 174.644 176.117 0.069 0.000 1.038 118 I CA -0.178 61.142 61.300 0.033 0.000 1.083 118 I CB 2.092 40.109 38.000 0.027 0.000 1.223 118 I HN -0.003 nan 8.210 nan 0.000 0.443 119 D N 6.056 126.541 120.400 0.142 0.000 2.472 119 D HA 0.162 4.802 4.640 0.000 0.000 0.234 119 D C -0.789 175.661 176.300 0.249 0.000 1.088 119 D CA -0.231 53.935 54.000 0.277 0.000 0.882 119 D CB 0.871 41.864 40.800 0.322 0.000 1.037 119 D HN 0.423 nan 8.370 nan 0.000 0.520 120 N N 1.652 120.495 118.700 0.239 0.000 2.776 120 N HA 0.025 4.765 4.740 0.000 0.000 0.245 120 N C 0.520 176.124 175.510 0.156 0.000 1.121 120 N CA -0.486 52.665 53.050 0.168 0.000 0.852 120 N CB 0.788 39.316 38.487 0.069 0.000 1.142 120 N HN 0.063 nan 8.380 nan 0.000 0.514 121 S N 1.232 117.107 115.700 0.291 0.000 2.584 121 S HA -0.090 4.380 4.470 0.000 0.000 0.240 121 S C 0.653 175.215 174.600 -0.064 0.000 0.975 121 S CA 0.546 58.828 58.200 0.136 0.000 0.949 121 S CB -0.514 62.779 63.200 0.156 0.000 0.761 121 S HN 0.537 nan 8.310 nan 0.000 0.536 122 Y N 1.727 122.001 120.300 -0.043 0.000 2.481 122 Y HA 0.411 4.961 4.550 0.000 0.000 0.258 122 Y C 1.989 177.846 175.900 -0.072 0.000 1.103 122 Y CA -0.388 57.683 58.100 -0.049 0.000 1.287 122 Y CB -0.535 37.903 38.460 -0.036 0.000 1.108 122 Y HN 0.433 nan 8.280 nan 0.000 0.529 123 G N 0.745 109.574 108.800 0.049 0.000 2.564 123 G HA2 -0.400 3.560 3.960 0.000 0.000 0.273 123 G HA3 -0.400 3.560 3.960 0.000 0.000 0.273 123 G C 1.184 176.092 174.900 0.013 0.000 1.242 123 G CA 0.862 45.950 45.100 -0.020 0.000 0.951 123 G HN 0.401 nan 8.290 nan 0.000 0.564 124 T N -1.707 112.844 114.554 -0.004 0.000 3.113 124 T HA 0.080 4.430 4.350 0.000 0.000 0.263 124 T C 1.507 176.215 174.700 0.014 0.000 1.143 124 T CA 1.793 63.893 62.100 -0.000 0.000 1.090 124 T CB -0.099 68.763 68.868 -0.009 0.000 0.922 124 T HN 0.455 nan 8.240 nan 0.000 0.521 125 D N 1.010 121.431 120.400 0.035 0.000 2.263 125 D HA 0.005 4.645 4.640 0.000 0.000 0.208 125 D C 1.753 178.088 176.300 0.058 0.000 0.971 125 D CA 0.244 54.276 54.000 0.053 0.000 0.867 125 D CB -0.340 40.508 40.800 0.080 0.000 0.929 125 D HN 0.255 nan 8.370 nan 0.000 0.492 126 L N 0.635 121.888 121.223 0.050 0.000 2.127 126 L HA -0.122 4.218 4.340 0.000 0.000 0.211 126 L C 2.055 178.911 176.870 -0.024 0.000 1.089 126 L CA 1.067 55.899 54.840 -0.013 0.000 0.757 126 L CB -0.355 41.678 42.059 -0.044 0.000 0.899 126 L HN 0.060 nan 8.230 nan 0.000 0.434 127 I N -1.264 119.300 120.570 -0.010 0.000 2.110 127 I HA -0.131 4.039 4.170 0.000 0.000 0.236 127 I C 1.641 177.752 176.117 -0.010 0.000 1.068 127 I CA 0.898 62.190 61.300 -0.014 0.000 1.333 127 I CB -0.956 37.039 38.000 -0.009 0.000 1.054 127 I HN 0.325 nan 8.210 nan 0.000 0.402 128 G N 0.000 108.799 108.800 -0.001 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.100 45.100 0.001 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925