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_B 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 0.000 176.526 176.600 -0.123 0.000 1.382 2 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 2 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 3 Q N 0.978 120.716 119.800 -0.104 0.000 2.084 3 Q HA -0.068 4.272 4.340 0.000 0.000 0.194 3 Q C 2.191 178.125 176.000 -0.111 0.000 0.969 3 Q CA 1.910 57.659 55.803 -0.090 0.000 0.829 3 Q CB -0.075 28.627 28.738 -0.060 0.000 0.904 3 Q HN 0.482 nan 8.270 nan 0.000 0.464 4 Q N 0.129 119.866 119.800 -0.105 0.000 2.152 4 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 4 Q C 2.061 177.954 176.000 -0.180 0.000 0.985 4 Q CA 1.368 57.109 55.803 -0.102 0.000 0.863 4 Q CB -0.505 28.204 28.738 -0.049 0.000 0.904 4 Q HN 0.282 nan 8.270 nan 0.000 0.422 5 L N 0.541 121.600 121.223 -0.272 0.000 2.027 5 L HA -0.117 4.223 4.340 0.000 0.000 0.206 5 L C 2.707 179.389 176.870 -0.313 0.000 1.074 5 L CA 1.545 56.128 54.840 -0.428 0.000 0.745 5 L CB -0.336 41.396 42.059 -0.545 0.000 0.898 5 L HN 0.221 nan 8.230 nan 0.000 0.433 6 K N -0.086 120.190 120.400 -0.206 0.000 2.280 6 K HA -0.189 4.131 4.320 0.000 0.000 0.202 6 K C 1.455 177.970 176.600 -0.141 0.000 1.047 6 K CA 1.306 57.509 56.287 -0.140 0.000 0.942 6 K CB 0.102 32.546 32.500 -0.094 0.000 0.739 6 K HN 0.196 nan 8.250 nan 0.000 0.457 7 D N 0.029 120.340 120.400 -0.148 0.000 2.249 7 D HA -0.006 4.634 4.640 0.000 0.000 0.205 7 D C 1.601 177.786 176.300 -0.192 0.000 0.962 7 D CA 0.712 54.633 54.000 -0.132 0.000 0.860 7 D CB 0.180 40.925 40.800 -0.092 0.000 0.955 7 D HN 0.257 nan 8.370 nan 0.000 0.505 8 I N 0.572 120.990 120.570 -0.253 0.000 2.500 8 I HA -0.156 4.014 4.170 0.000 0.000 0.252 8 I C 1.939 177.788 176.117 -0.447 0.000 1.142 8 I CA 0.291 61.351 61.300 -0.400 0.000 1.451 8 I CB 0.111 37.902 38.000 -0.348 0.000 1.093 8 I HN -0.037 nan 8.210 nan 0.000 0.430 9 I N 1.007 121.395 120.570 -0.304 0.000 2.142 9 I HA -0.269 3.901 4.170 0.000 0.000 0.240 9 I C 2.916 178.897 176.117 -0.227 0.000 1.078 9 I CA 2.001 63.152 61.300 -0.248 0.000 1.343 9 I CB -1.558 36.346 38.000 -0.160 0.000 1.046 9 I HN 0.312 nan 8.210 nan 0.000 0.405 10 S N 1.860 117.452 115.700 -0.181 0.000 2.370 10 S HA -0.167 4.303 4.470 0.000 0.000 0.226 10 S C 2.306 176.801 174.600 -0.175 0.000 1.033 10 S CA 1.248 59.365 58.200 -0.139 0.000 1.011 10 S CB -0.880 62.259 63.200 -0.102 0.000 0.852 10 S HN 0.416 nan 8.310 nan 0.000 0.457 11 A N 0.974 123.648 122.820 -0.243 0.000 1.892 11 A HA -0.136 4.184 4.320 0.000 0.000 0.218 11 A C 2.559 179.968 177.584 -0.291 0.000 1.188 11 A CA 1.809 53.691 52.037 -0.259 0.000 0.631 11 A CB -1.620 17.155 19.000 -0.375 0.000 0.822 11 A HN 0.737 nan 8.150 nan 0.000 0.447 12 C N -0.994 118.049 119.300 -0.429 0.000 2.466 12 C HA -0.066 4.394 4.460 0.000 0.000 0.278 12 C C 2.487 177.354 174.990 -0.205 0.000 1.288 12 C CA 0.904 59.733 59.018 -0.316 0.000 1.722 12 C CB -1.117 26.405 27.740 -0.363 0.000 2.017 12 C HN 0.677 nan 8.230 nan 0.000 0.488 13 D N 0.563 120.861 120.400 -0.171 0.000 2.158 13 D HA -0.147 4.493 4.640 0.000 0.000 0.197 13 D C 1.969 178.193 176.300 -0.125 0.000 0.995 13 D CA 1.207 55.145 54.000 -0.105 0.000 0.846 13 D CB -0.108 40.653 40.800 -0.064 0.000 0.941 13 D HN 0.358 nan 8.370 nan 0.000 0.456 14 L N 0.769 121.915 121.223 -0.129 0.000 2.095 14 L HA 0.097 4.437 4.340 0.000 0.000 0.204 14 L C 2.349 179.126 176.870 -0.155 0.000 1.080 14 L CA 1.682 56.450 54.840 -0.119 0.000 0.759 14 L CB -0.810 41.196 42.059 -0.088 0.000 0.914 14 L HN -0.036 nan 8.230 nan 0.000 0.439 15 A N -0.389 122.340 122.820 -0.151 0.000 2.084 15 A HA -0.196 4.124 4.320 0.000 0.000 0.221 15 A C 2.214 179.616 177.584 -0.303 0.000 1.161 15 A CA 2.122 54.056 52.037 -0.171 0.000 0.653 15 A CB -0.883 18.069 19.000 -0.080 0.000 0.802 15 A HN 0.549 nan 8.150 nan 0.000 0.457 16 I N -1.326 119.064 120.570 -0.300 0.000 2.480 16 I HA -0.198 3.972 4.170 0.000 0.000 0.251 16 I C 2.622 178.476 176.117 -0.438 0.000 1.124 16 I CA 0.853 61.934 61.300 -0.366 0.000 1.444 16 I CB -0.369 37.449 38.000 -0.303 0.000 1.098 16 I HN 0.405 nan 8.210 nan 0.000 0.428 17 Q N 0.827 120.407 119.800 -0.367 0.000 2.119 17 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 17 Q C 1.313 177.189 176.000 -0.208 0.000 0.972 17 Q CA 1.240 56.860 55.803 -0.305 0.000 0.847 17 Q CB -0.232 28.396 28.738 -0.183 0.000 0.903 17 Q HN 0.589 nan 8.270 nan 0.000 0.433 18 N N 1.012 119.583 118.700 -0.216 0.000 2.515 18 N HA -0.038 4.702 4.740 0.000 0.000 0.191 18 N C -0.727 174.610 175.510 -0.289 0.000 1.182 18 N CA -0.108 52.831 53.050 -0.185 0.000 0.879 18 N CB 0.205 38.602 38.487 -0.150 0.000 0.984 18 N HN 0.197 nan 8.380 nan 0.000 0.453 19 E N 1.401 121.328 120.200 -0.456 0.000 2.365 19 E HA -0.189 4.161 4.350 0.000 0.000 0.237 19 E C -0.935 175.102 176.600 -0.938 0.000 1.238 19 E CA 0.591 56.502 56.400 -0.815 0.000 0.718 19 E CB -1.031 28.489 29.700 -0.300 0.000 1.218 19 E HN 0.581 nan 8.360 nan 0.000 0.387 20 D N -0.284 119.666 120.400 -0.751 0.000 2.736 20 D HA 0.082 4.722 4.640 0.000 0.000 0.293 20 D C 0.400 176.484 176.300 -0.361 0.000 1.241 20 D CA -0.667 53.080 54.000 -0.423 0.000 0.965 20 D CB -0.594 40.079 40.800 -0.213 0.000 0.992 20 D HN 0.098 nan 8.370 nan 0.000 0.510 21 F N 1.128 121.062 119.950 -0.025 0.000 2.449 21 F HA -0.106 4.421 4.527 0.000 0.000 0.299 21 F C 1.607 177.414 175.800 0.011 0.000 1.092 21 F CA 0.801 58.787 58.000 -0.023 0.000 1.446 21 F CB -0.438 38.571 39.000 0.014 0.000 1.084 21 F HN 0.191 nan 8.300 nan 0.000 0.567 22 D N -0.665 119.809 120.400 0.123 0.000 2.178 22 D HA -0.171 4.469 4.640 0.000 0.000 0.202 22 D C 2.040 178.364 176.300 0.041 0.000 0.974 22 D CA 1.600 55.650 54.000 0.083 0.000 0.841 22 D CB -0.959 39.870 40.800 0.048 0.000 0.953 22 D HN 0.341 nan 8.370 nan 0.000 0.478 23 T N -2.075 112.485 114.554 0.011 0.000 3.051 23 T HA 0.083 4.433 4.350 0.000 0.000 0.255 23 T C 0.800 175.516 174.700 0.026 0.000 1.085 23 T CA -0.474 61.618 62.100 -0.015 0.000 1.109 23 T CB -0.401 68.455 68.868 -0.020 0.000 0.921 23 T HN 0.123 nan 8.240 nan 0.000 0.488 27 Y N 0.168 120.481 120.300 0.022 0.000 2.500 27 Y HA 0.307 4.857 4.550 0.000 0.000 0.270 27 Y C -0.042 175.794 175.900 -0.107 0.000 1.134 27 Y CA 0.260 58.324 58.100 -0.060 0.000 1.293 27 Y CB 0.099 38.457 38.460 -0.169 0.000 1.063 27 Y HN 0.044 nan 8.280 nan 0.000 0.534 28 Y N -0.300 120.116 120.300 0.193 0.000 2.453 28 Y HA 0.357 4.907 4.550 0.000 0.000 0.326 28 Y C 0.894 176.852 175.900 0.096 0.000 1.186 28 Y CA -1.505 56.679 58.100 0.140 0.000 1.200 28 Y CB 1.014 39.552 38.460 0.130 0.000 1.247 28 Y HN -0.169 nan 8.280 nan 0.000 0.482 29 S N 0.215 116.076 115.700 0.268 0.000 2.655 29 S HA 0.127 4.597 4.470 0.000 0.000 0.265 29 S C 0.977 175.655 174.600 0.129 0.000 1.240 29 S CA -0.332 57.962 58.200 0.156 0.000 0.986 29 S CB 1.179 64.453 63.200 0.122 0.000 0.985 29 S HN 0.745 nan 8.310 nan 0.000 0.562 30 E N 0.419 120.667 120.200 0.080 0.000 2.112 30 E HA -0.052 4.298 4.350 0.000 0.000 0.190 30 E C 0.768 177.393 176.600 0.041 0.000 0.979 30 E CA 1.476 57.909 56.400 0.056 0.000 0.814 30 E CB -0.145 29.577 29.700 0.037 0.000 0.762 30 E HN 0.828 nan 8.360 nan 0.000 0.460 31 D N -0.638 119.786 120.400 0.041 0.000 2.427 31 D HA 0.193 4.833 4.640 0.000 0.000 0.224 31 D C 0.170 176.487 176.300 0.029 0.000 1.157 31 D CA -0.075 53.941 54.000 0.026 0.000 0.828 31 D CB -0.336 40.477 40.800 0.022 0.000 0.974 31 D HN 0.133 nan 8.370 nan 0.000 0.498 32 A N 0.394 123.243 122.820 0.049 0.000 2.455 32 A HA 0.456 4.776 4.320 0.000 0.000 0.244 32 A C 0.424 178.012 177.584 0.006 0.000 1.099 32 A CA 0.017 52.089 52.037 0.059 0.000 0.786 32 A CB 0.379 19.465 19.000 0.142 0.000 1.051 32 A HN 0.541 nan 8.150 nan 0.000 0.508 33 V N -0.668 119.252 119.914 0.010 0.000 2.709 33 V HA 0.758 4.878 4.120 0.000 0.000 0.308 33 V C -0.625 175.456 176.094 -0.022 0.000 1.062 33 V CA -0.886 61.400 62.300 -0.024 0.000 0.901 33 V CB 1.511 33.327 31.823 -0.012 0.000 1.003 33 V HN 1.016 nan 8.190 nan 0.000 0.425 34 L N 5.054 126.230 121.223 -0.078 0.000 2.381 34 L HA 0.681 5.021 4.340 0.000 0.000 0.274 34 L C -0.944 175.873 176.870 -0.090 0.000 0.988 34 L CA -0.521 54.273 54.840 -0.076 0.000 0.824 34 L CB 2.203 44.137 42.059 -0.209 0.000 1.263 34 L HN 0.683 nan 8.230 nan 0.000 0.410 35 V N 6.484 126.380 119.914 -0.030 0.000 2.353 35 V HA 0.125 4.245 4.120 0.000 0.000 0.264 35 V C 1.291 177.353 176.094 -0.052 0.000 1.049 35 V CA -0.274 61.987 62.300 -0.064 0.000 0.896 35 V CB 1.157 32.950 31.823 -0.050 0.000 1.025 35 V HN 0.758 nan 8.190 nan 0.000 0.475 36 V N 4.313 124.150 119.914 -0.128 0.000 2.323 36 V HA -0.006 4.114 4.120 0.000 0.000 0.244 36 V C 0.673 176.764 176.094 -0.005 0.000 1.041 36 V CA 1.591 63.810 62.300 -0.135 0.000 1.025 36 V CB -0.722 30.999 31.823 -0.170 0.000 0.656 36 V HN 1.045 nan 8.190 nan 0.000 0.451 37 K N -1.818 118.523 120.400 -0.099 0.000 2.597 37 K HA 0.526 4.846 4.320 0.000 0.000 0.282 37 K C -3.377 173.018 176.600 -0.343 0.000 0.975 37 K CA -1.840 54.365 56.287 -0.135 0.000 0.867 37 K CB 0.247 32.778 32.500 0.052 0.000 1.465 37 K HN -0.210 nan 8.250 nan 0.000 0.417 38 P HA 0.115 nan 4.420 nan 0.000 0.261 38 P C 0.276 177.465 177.300 -0.186 0.000 1.165 38 P CA 1.965 64.869 63.100 -0.326 0.000 0.759 38 P CB 0.160 31.729 31.700 -0.218 0.000 0.772 42 A N 4.675 127.422 122.820 -0.121 0.000 2.318 42 A HA 0.910 5.230 4.320 0.000 0.000 0.324 42 A C -0.620 176.900 177.584 -0.106 0.000 1.170 42 A CA -0.775 51.187 52.037 -0.125 0.000 0.810 42 A CB 1.103 19.995 19.000 -0.179 0.000 1.198 42 A HN 0.732 nan 8.150 nan 0.000 0.484 43 R N 1.741 122.193 120.500 -0.080 0.000 2.494 43 R HA 0.717 5.057 4.340 0.000 0.000 0.305 43 R C 0.058 176.326 176.300 -0.052 0.000 0.959 43 R CA -0.084 55.981 56.100 -0.059 0.000 0.864 43 R CB 1.830 32.105 30.300 -0.041 0.000 1.159 43 R HN 1.781 nan 8.270 nan 0.000 0.446 44 G N 1.870 110.645 108.800 -0.043 0.000 2.719 44 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 44 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 44 G C 0.235 175.111 174.900 -0.041 0.000 1.201 44 G CA -0.636 44.447 45.100 -0.028 0.000 0.768 44 G HN 0.646 nan 8.290 nan 0.000 0.629 45 K N 0.165 120.558 120.400 -0.012 0.000 2.103 45 K HA -0.162 4.158 4.320 0.000 0.000 0.207 45 K C 2.285 178.878 176.600 -0.012 0.000 1.048 45 K CA 1.964 58.249 56.287 -0.003 0.000 0.930 45 K CB -0.006 32.519 32.500 0.040 0.000 0.716 45 K HN 0.685 nan 8.250 nan 0.000 0.444 46 E N 1.186 121.380 120.200 -0.010 0.000 2.017 46 E HA -0.204 4.146 4.350 0.000 0.000 0.193 46 E C 1.793 178.373 176.600 -0.035 0.000 0.997 46 E CA 1.283 57.676 56.400 -0.012 0.000 0.804 46 E CB 0.136 29.831 29.700 -0.009 0.000 0.757 46 E HN 0.246 nan 8.360 nan 0.000 0.448 47 E N 0.221 120.391 120.200 -0.049 0.000 2.085 47 E HA -0.210 4.140 4.350 0.000 0.000 0.194 47 E C 2.218 178.754 176.600 -0.108 0.000 0.994 47 E CA 1.296 57.654 56.400 -0.071 0.000 0.801 47 E CB -0.133 29.524 29.700 -0.072 0.000 0.743 47 E HN 0.431 nan 8.360 nan 0.000 0.453 48 I N 0.877 121.371 120.570 -0.126 0.000 2.315 48 I HA -0.258 3.912 4.170 0.000 0.000 0.248 48 I C 2.583 178.655 176.117 -0.075 0.000 1.117 48 I CA 0.993 62.180 61.300 -0.188 0.000 1.404 48 I CB -0.208 37.625 38.000 -0.279 0.000 1.071 48 I HN 0.035 nan 8.210 nan 0.000 0.419 49 K N 1.595 121.987 120.400 -0.012 0.000 2.026 49 K HA -0.195 4.125 4.320 0.000 0.000 0.208 49 K C 2.132 178.684 176.600 -0.081 0.000 1.048 49 K CA 1.484 57.792 56.287 0.035 0.000 0.929 49 K CB 0.060 32.585 32.500 0.041 0.000 0.713 49 K HN 0.146 nan 8.250 nan 0.000 0.439 50 K N 0.093 120.440 120.400 -0.088 0.000 2.063 50 K HA -0.141 4.179 4.320 0.000 0.000 0.208 50 K C 2.166 178.679 176.600 -0.145 0.000 1.048 50 K CA 1.306 57.527 56.287 -0.109 0.000 0.928 50 K CB -0.215 32.242 32.500 -0.072 0.000 0.713 50 K HN 0.219 nan 8.250 nan 0.000 0.442 51 A N 1.033 123.749 122.820 -0.173 0.000 1.892 51 A HA -0.193 4.127 4.320 0.000 0.000 0.218 51 A C 1.980 179.406 177.584 -0.263 0.000 1.188 51 A CA 1.549 53.446 52.037 -0.234 0.000 0.631 51 A CB -0.796 17.994 19.000 -0.350 0.000 0.822 51 A HN 0.202 nan 8.150 nan 0.000 0.447 52 F N -0.131 119.671 119.950 -0.246 0.000 2.146 52 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 52 F C 2.188 177.655 175.800 -0.556 0.000 1.096 52 F CA 1.147 58.960 58.000 -0.312 0.000 1.275 52 F CB -0.422 38.392 39.000 -0.309 0.000 1.008 52 F HN 0.123 nan 8.300 nan 0.000 0.480 53 I N -0.840 119.364 120.570 -0.610 0.000 2.226 53 I HA -0.306 3.864 4.170 0.000 0.000 0.245 53 I C 2.228 178.260 176.117 -0.142 0.000 1.100 53 I CA 1.570 62.532 61.300 -0.563 0.000 1.374 53 I CB -0.847 36.926 38.000 -0.378 0.000 1.057 53 I HN 0.120 nan 8.210 nan 0.000 0.413 54 T N 2.051 116.554 114.554 -0.085 0.000 2.614 54 T HA -0.136 4.214 4.350 0.000 0.000 0.263 54 T C 1.653 176.420 174.700 0.113 0.000 1.055 54 T CA 1.621 63.731 62.100 0.016 0.000 1.162 54 T CB -0.445 68.449 68.868 0.043 0.000 0.863 54 T HN 0.496 nan 8.240 nan 0.000 0.414 55 I N 0.138 120.811 120.570 0.173 0.000 3.616 55 I HA 0.400 4.570 4.170 0.000 0.000 0.306 55 I C 2.087 178.416 176.117 0.355 0.000 1.232 55 I CA -0.161 61.344 61.300 0.342 0.000 1.182 55 I CB -0.590 37.559 38.000 0.248 0.000 1.007 55 I HN 0.067 nan 8.210 nan 0.000 0.479 56 A N 2.889 125.874 122.820 0.275 0.000 1.933 56 A HA -0.239 4.081 4.320 0.000 0.000 0.218 56 A C 2.091 179.891 177.584 0.359 0.000 1.175 56 A CA 2.238 54.499 52.037 0.374 0.000 0.628 56 A CB -0.784 18.422 19.000 0.342 0.000 0.814 56 A HN 0.763 nan 8.150 nan 0.000 0.444 57 N N -3.393 115.447 118.700 0.234 0.000 2.414 57 N HA -0.011 4.729 4.740 0.000 0.000 0.177 57 N C 1.382 177.000 175.510 0.181 0.000 1.062 57 N CA 0.587 53.738 53.050 0.167 0.000 0.890 57 N CB -0.504 38.008 38.487 0.041 0.000 1.070 57 N HN 0.269 nan 8.380 nan 0.000 0.454 58 Y N 0.222 120.637 120.300 0.192 0.000 2.165 58 Y HA 0.080 4.630 4.550 0.000 0.000 0.286 58 Y C 0.109 176.062 175.900 0.089 0.000 1.155 58 Y CA 0.621 58.809 58.100 0.146 0.000 1.164 58 Y CB -0.429 38.155 38.460 0.207 0.000 0.978 58 Y HN -0.016 nan 8.280 nan 0.000 0.513 59 F N 0.534 120.591 119.950 0.178 0.000 2.410 59 F HA 0.209 4.736 4.527 -0.000 0.000 0.349 59 F C 0.347 176.118 175.800 -0.048 0.000 1.117 59 F CA -1.268 56.730 58.000 -0.004 0.000 1.104 59 F CB 0.407 39.318 39.000 -0.148 0.000 1.122 59 F HN -0.176 nan 8.300 nan 0.000 0.483 60 N N 3.296 122.035 118.700 0.064 0.000 2.555 60 N HA 0.111 4.851 4.740 0.000 0.000 0.244 60 N C 0.090 175.640 175.510 0.067 0.000 1.114 60 N CA 0.021 53.145 53.050 0.124 0.000 0.963 60 N CB -0.051 38.510 38.487 0.123 0.000 1.276 60 N HN 0.502 nan 8.380 nan 0.000 0.510 61 H N 2.112 121.192 119.070 0.017 0.000 1.758 61 H HA 0.129 4.685 4.556 0.000 0.000 0.283 61 H C 0.730 175.959 175.328 -0.165 0.000 1.843 61 H CA 1.184 57.155 56.048 -0.128 0.000 1.369 61 H CB 0.235 29.830 29.762 -0.279 0.000 1.738 61 H HN 0.578 nan 8.280 nan 0.000 0.541 62 H N -2.196 117.013 119.070 0.232 0.000 4.723 62 H HA -0.191 4.365 4.556 0.000 0.000 0.103 62 H C 0.634 176.019 175.328 0.094 0.000 0.619 62 H CA 1.432 57.554 56.048 0.123 0.000 1.203 62 H CB -1.621 28.200 29.762 0.099 0.000 0.604 62 H HN 0.367 nan 8.280 nan 0.000 0.623 63 I N 3.011 123.685 120.570 0.174 0.000 2.882 63 I HA 0.020 4.190 4.170 0.000 0.000 0.276 63 I C 1.171 177.342 176.117 0.090 0.000 1.096 63 I CA 0.036 61.404 61.300 0.114 0.000 1.872 63 I CB -0.058 37.994 38.000 0.086 0.000 1.383 63 I HN -0.007 nan 8.210 nan 0.000 0.758 64 V N 6.733 126.702 119.914 0.091 0.000 2.655 64 V HA -0.026 4.094 4.120 0.000 0.000 0.273 64 V C -1.198 174.928 176.094 0.053 0.000 0.957 64 V CA -0.996 61.346 62.300 0.069 0.000 1.167 64 V CB -0.483 31.375 31.823 0.058 0.000 0.923 64 V HN 0.398 nan 8.190 nan 0.000 0.462 65 P HA 0.169 nan 4.420 nan 0.000 0.272 65 P C -0.307 177.013 177.300 0.033 0.000 1.223 65 P CA -0.093 63.031 63.100 0.041 0.000 0.784 65 P CB 0.503 32.230 31.700 0.045 0.000 0.923 66 T N 2.064 116.634 114.554 0.025 0.000 2.743 66 T HA 0.156 4.506 4.350 0.000 0.000 0.293 66 T C 0.280 174.991 174.700 0.018 0.000 0.945 66 T CA -0.168 61.943 62.100 0.019 0.000 1.030 66 T CB 0.400 69.277 68.868 0.015 0.000 0.912 66 T HN 0.377 nan 8.240 nan 0.000 0.483 67 Q N 2.376 122.186 119.800 0.016 0.000 2.315 67 Q HA 0.430 4.770 4.340 0.000 0.000 0.289 67 Q C 0.428 176.435 176.000 0.011 0.000 1.044 67 Q CA 0.379 56.192 55.803 0.016 0.000 0.920 67 Q CB 0.181 28.924 28.738 0.009 0.000 1.214 67 Q HN 0.870 nan 8.270 nan 0.000 0.392 68 G N 2.954 111.761 108.800 0.013 0.000 3.257 68 G HA2 0.350 4.310 3.960 0.000 0.000 0.205 68 G HA3 0.350 4.310 3.960 0.000 0.000 0.205 68 G C -0.929 173.973 174.900 0.004 0.000 1.234 68 G CA -0.852 44.251 45.100 0.006 0.000 0.918 68 G HN 0.667 nan 8.290 nan 0.000 0.602 72 L N 5.602 126.806 121.223 -0.031 0.000 2.356 72 L HA 0.576 4.916 4.340 0.000 0.000 0.277 72 L C -0.939 175.909 176.870 -0.037 0.000 0.996 72 L CA -0.129 54.683 54.840 -0.045 0.000 0.822 72 L CB 1.752 43.757 42.059 -0.090 0.000 1.256 72 L HN 0.348 nan 8.230 nan 0.000 0.413 73 L N 3.654 124.863 121.223 -0.023 0.000 2.313 73 L HA 0.453 4.793 4.340 0.000 0.000 0.273 73 L C -0.037 176.830 176.870 -0.006 0.000 1.028 73 L CA -0.335 54.500 54.840 -0.009 0.000 0.871 73 L CB 1.302 43.364 42.059 0.006 0.000 1.242 73 L HN 0.595 nan 8.230 nan 0.000 0.434 74 E N 2.834 123.025 120.200 -0.014 0.000 2.227 74 E HA 0.552 4.902 4.350 0.000 0.000 0.282 74 E C -0.364 176.269 176.600 0.054 0.000 1.015 74 E CA -0.432 55.971 56.400 0.004 0.000 0.823 74 E CB 1.528 31.214 29.700 -0.024 0.000 1.081 74 E HN 0.612 nan 8.360 nan 0.000 0.396 75 A N 4.403 127.281 122.820 0.096 0.000 3.248 75 A HA 0.550 4.870 4.320 0.000 0.000 0.315 75 A C 0.723 178.383 177.584 0.128 0.000 0.974 75 A CA 0.138 52.232 52.037 0.094 0.000 0.939 75 A CB -0.022 19.026 19.000 0.079 0.000 1.061 75 A HN 0.987 nan 8.150 nan 0.000 0.481 76 G N 1.341 110.228 108.800 0.146 0.000 2.846 76 G HA2 -0.462 3.498 3.960 0.000 0.000 0.317 76 G HA3 -0.462 3.498 3.960 0.000 0.000 0.317 76 G C 1.181 176.215 174.900 0.223 0.000 1.210 76 G CA 1.222 46.416 45.100 0.156 0.000 0.972 76 G HN 0.599 nan 8.290 nan 0.000 0.567 77 D N 1.336 121.827 120.400 0.151 0.000 2.104 77 D HA 0.050 4.690 4.640 0.000 0.000 0.194 77 D C 1.926 178.381 176.300 0.258 0.000 0.994 77 D CA 2.458 56.528 54.000 0.116 0.000 0.830 77 D CB -0.474 40.366 40.800 0.067 0.000 0.959 77 D HN 0.932 nan 8.370 nan 0.000 0.452 78 T N -2.556 112.186 114.554 0.313 0.000 2.937 78 T HA 0.635 4.985 4.350 0.000 0.000 0.283 78 T C -0.483 174.431 174.700 0.357 0.000 1.012 78 T CA -0.834 61.512 62.100 0.410 0.000 0.997 78 T CB 2.003 71.012 68.868 0.235 0.000 1.136 78 T HN -0.201 nan 8.240 nan 0.000 0.551 79 V N 1.800 121.867 119.914 0.256 0.000 2.711 79 V HA 0.478 4.598 4.120 0.000 0.000 0.304 79 V C -1.116 175.039 176.094 0.102 0.000 1.097 79 V CA -0.932 61.397 62.300 0.049 0.000 0.906 79 V CB 1.630 33.277 31.823 -0.294 0.000 1.015 79 V HN 0.999 nan 8.190 nan 0.000 0.427 80 L N 7.131 128.393 121.223 0.066 0.000 2.257 80 L HA 0.677 5.017 4.340 0.000 0.000 0.290 80 L C -0.474 176.436 176.870 0.066 0.000 1.044 80 L CA 0.241 55.125 54.840 0.075 0.000 0.810 80 L CB 1.422 43.508 42.059 0.044 0.000 1.193 80 L HN 0.435 nan 8.230 nan 0.000 0.425 81 V N 6.970 126.960 119.914 0.126 0.000 2.394 81 V HA 0.350 4.470 4.120 0.000 0.000 0.282 81 V C 0.147 176.262 176.094 0.035 0.000 1.031 81 V CA -0.479 61.893 62.300 0.121 0.000 0.881 81 V CB 1.377 33.382 31.823 0.304 0.000 0.982 81 V HN 0.596 nan 8.190 nan 0.000 0.451 82 L N 4.405 125.628 121.223 0.001 0.000 2.371 82 L HA 0.421 4.761 4.340 0.000 0.000 0.262 82 L C 0.423 177.274 176.870 -0.031 0.000 1.054 82 L CA 0.096 54.908 54.840 -0.047 0.000 0.924 82 L CB 1.132 43.170 42.059 -0.035 0.000 1.295 82 L HN 0.632 nan 8.230 nan 0.000 0.441 83 S N 2.738 118.412 115.700 -0.043 0.000 2.452 83 S HA 0.205 4.675 4.470 0.000 0.000 0.284 83 S C -0.297 174.298 174.600 -0.008 0.000 1.171 83 S CA -0.453 57.761 58.200 0.024 0.000 1.064 83 S CB 1.019 64.325 63.200 0.177 0.000 0.967 83 S HN 0.616 nan 8.310 nan 0.000 0.484 84 Q N 3.791 123.593 119.800 0.003 0.000 2.257 84 Q HA 0.379 4.719 4.340 0.000 0.000 0.255 84 Q C -1.193 174.814 176.000 0.013 0.000 0.920 84 Q CA -0.349 55.452 55.803 -0.003 0.000 0.927 84 Q CB 1.042 29.777 28.738 -0.006 0.000 1.229 84 Q HN 0.640 nan 8.270 nan 0.000 0.433 85 T N 4.971 119.531 114.554 0.010 0.000 2.792 85 T HA 0.436 4.786 4.350 0.000 0.000 0.280 85 T C -0.247 174.458 174.700 0.010 0.000 0.990 85 T CA -0.528 61.584 62.100 0.020 0.000 0.960 85 T CB 0.633 69.519 68.868 0.030 0.000 0.939 85 T HN 0.519 nan 8.240 nan 0.000 0.439 86 L N 3.515 124.745 121.223 0.012 0.000 2.334 86 L HA 0.404 4.744 4.340 0.000 0.000 0.277 86 L C 1.111 177.988 176.870 0.011 0.000 1.075 86 L CA -0.681 54.164 54.840 0.008 0.000 0.804 86 L CB 1.028 43.092 42.059 0.008 0.000 1.174 86 L HN 0.510 nan 8.230 nan 0.000 0.438 87 L N 1.396 122.624 121.223 0.008 0.000 2.168 87 L HA 0.172 4.512 4.340 0.000 0.000 0.203 87 L C 0.312 177.190 176.870 0.012 0.000 1.078 87 L CA 1.606 56.452 54.840 0.010 0.000 0.780 87 L CB 0.092 42.155 42.059 0.006 0.000 0.939 87 L HN 0.645 nan 8.230 nan 0.000 0.451 100 R N 1.215 121.703 120.500 -0.020 0.000 2.521 100 R HA 0.357 4.697 4.340 0.000 0.000 0.295 100 R C -1.194 175.080 176.300 -0.044 0.000 1.183 100 R CA -0.537 55.539 56.100 -0.039 0.000 0.957 100 R CB 1.135 31.403 30.300 -0.053 0.000 1.171 100 R HN 0.500 nan 8.270 nan 0.000 0.494 101 R N 2.913 123.385 120.500 -0.047 0.000 2.205 101 R HA 0.433 4.773 4.340 0.000 0.000 0.342 101 R C -0.417 175.822 176.300 -0.102 0.000 1.058 101 R CA -0.261 55.803 56.100 -0.061 0.000 0.904 101 R CB 1.548 31.822 30.300 -0.043 0.000 1.089 101 R HN 0.498 nan 8.270 nan 0.000 0.471 102 A N 1.985 124.698 122.820 -0.177 0.000 2.269 102 A HA 0.623 4.943 4.320 0.000 0.000 0.327 102 A C -0.058 177.259 177.584 -0.445 0.000 1.112 102 A CA -0.656 51.182 52.037 -0.330 0.000 0.865 102 A CB 1.301 20.005 19.000 -0.495 0.000 1.227 102 A HN 0.637 nan 8.150 nan 0.000 0.498 103 T N -0.972 113.289 114.554 -0.489 0.000 2.906 103 T HA 0.643 4.993 4.350 0.000 0.000 0.302 103 T C -1.247 173.255 174.700 -0.331 0.000 1.002 103 T CA -0.327 61.572 62.100 -0.336 0.000 0.988 103 T CB 0.120 68.909 68.868 -0.132 0.000 0.972 103 T HN 0.373 nan 8.240 nan 0.000 0.447 104 Y N 1.363 121.688 120.300 0.043 0.000 2.487 104 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 104 Y C -0.170 175.707 175.900 -0.040 0.000 1.076 104 Y CA -1.652 56.433 58.100 -0.024 0.000 1.115 104 Y CB 1.926 40.404 38.460 0.029 0.000 1.235 104 Y HN 0.538 nan 8.280 nan 0.000 0.468 105 V N 3.473 123.375 119.914 -0.021 0.000 2.525 105 V HA 0.434 4.554 4.120 0.000 0.000 0.299 105 V C -1.049 174.954 176.094 -0.153 0.000 1.034 105 V CA -1.016 61.291 62.300 0.012 0.000 0.863 105 V CB 0.929 32.776 31.823 0.040 0.000 0.999 105 V HN 0.508 nan 8.190 nan 0.000 0.423 106 F N 2.917 122.972 119.950 0.175 0.000 2.507 106 F HA 0.737 5.264 4.527 0.000 0.000 0.327 106 F C 0.147 176.233 175.800 0.476 0.000 1.068 106 F CA -0.790 57.379 58.000 0.282 0.000 0.965 106 F CB 2.062 41.215 39.000 0.255 0.000 1.192 106 F HN 0.314 nan 8.300 nan 0.000 0.476 107 K N 2.243 123.016 120.400 0.622 0.000 2.426 107 K HA 0.286 4.606 4.320 0.000 0.000 0.254 107 K C -1.020 175.608 176.600 0.047 0.000 0.936 107 K CA -0.824 55.691 56.287 0.381 0.000 0.801 107 K CB 1.354 33.964 32.500 0.182 0.000 1.139 107 K HN 0.580 nan 8.250 nan 0.000 0.424 108 K N 4.463 124.442 120.400 -0.701 0.000 2.349 108 K HA 0.056 4.376 4.320 0.000 0.000 0.289 108 K C -0.064 176.249 176.600 -0.480 0.000 1.064 108 K CA -0.495 55.122 56.287 -1.115 0.000 0.947 108 K CB 0.289 31.584 32.500 -2.008 0.000 1.007 108 K HN 0.754 nan 8.250 nan 0.000 0.478 109 N N 4.013 122.538 118.700 -0.292 0.000 2.322 109 N HA -0.006 4.734 4.740 0.000 0.000 0.270 109 N C 0.900 176.312 175.510 -0.164 0.000 1.286 109 N CA 0.268 53.221 53.050 -0.161 0.000 0.948 109 N CB 0.026 38.459 38.487 -0.089 0.000 1.164 109 N HN 0.465 nan 8.380 nan 0.000 0.551 110 A N -0.488 122.271 122.820 -0.103 0.000 1.908 110 A HA -0.217 4.103 4.320 0.000 0.000 0.218 110 A C 1.942 179.474 177.584 -0.087 0.000 1.181 110 A CA 1.638 53.624 52.037 -0.086 0.000 0.627 110 A CB -0.898 18.069 19.000 -0.056 0.000 0.818 110 A HN 0.685 nan 8.150 nan 0.000 0.445 111 Q N -1.324 118.428 119.800 -0.080 0.000 2.439 111 Q HA 0.156 4.496 4.340 0.000 0.000 0.211 111 Q C 1.398 177.346 176.000 -0.086 0.000 0.978 111 Q CA 1.124 56.886 55.803 -0.068 0.000 0.897 111 Q CB -0.498 28.207 28.738 -0.054 0.000 0.956 111 Q HN 1.091 nan 8.270 nan 0.000 0.483 112 G N 0.304 109.019 108.800 -0.141 0.000 2.157 112 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 112 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 112 G C -0.379 174.401 174.900 -0.200 0.000 0.979 112 G CA 0.242 45.234 45.100 -0.180 0.000 0.650 112 G HN 0.491 nan 8.290 nan 0.000 0.529 113 E N -0.362 119.743 120.200 -0.159 0.000 2.174 113 E HA 0.497 4.847 4.350 0.000 0.000 0.282 113 E C -0.471 176.077 176.600 -0.086 0.000 0.992 113 E CA -1.318 55.042 56.400 -0.066 0.000 0.803 113 E CB 0.847 30.545 29.700 -0.003 0.000 1.090 113 E HN 0.326 nan 8.360 nan 0.000 0.396 114 W N 3.976 125.304 121.300 0.045 0.000 2.419 114 W HA 0.237 4.897 4.660 0.000 0.000 0.312 114 W C -0.296 176.344 176.519 0.201 0.000 1.323 114 W CA -0.365 57.036 57.345 0.092 0.000 1.293 114 W CB 0.374 29.827 29.460 -0.012 0.000 1.324 114 W HN 0.379 nan 8.180 nan 0.000 0.512 115 L N 3.860 125.352 121.223 0.448 0.000 2.358 115 L HA 0.491 4.831 4.340 0.000 0.000 0.268 115 L C 0.088 177.233 176.870 0.458 0.000 1.032 115 L CA -1.099 53.975 54.840 0.391 0.000 0.805 115 L CB 1.206 43.389 42.059 0.206 0.000 1.253 115 L HN 0.344 nan 8.230 nan 0.000 0.452 116 C N 1.194 120.604 119.300 0.183 0.000 2.369 116 C HA 0.477 4.937 4.460 0.000 0.000 0.358 116 C C 1.286 176.272 174.990 -0.007 0.000 1.274 116 C CA -0.358 58.494 59.018 -0.277 0.000 1.935 116 C CB 0.357 27.805 27.740 -0.488 0.000 2.431 116 C HN 0.627 nan 8.230 nan 0.000 0.545 117 V N 5.335 125.215 119.914 -0.057 0.000 3.151 117 V HA 0.329 4.449 4.120 0.000 0.000 0.241 117 V C 0.342 176.464 176.094 0.046 0.000 1.173 117 V CA 0.492 62.822 62.300 0.050 0.000 1.154 117 V CB -0.238 31.621 31.823 0.060 0.000 0.898 117 V HN 0.750 nan 8.190 nan 0.000 0.473 118 I N 1.601 122.173 120.570 0.003 0.000 2.468 118 I HA 0.446 4.616 4.170 0.000 0.000 0.284 118 I C -1.529 174.633 176.117 0.074 0.000 1.038 118 I CA -0.177 61.146 61.300 0.039 0.000 1.083 118 I CB 2.077 40.096 38.000 0.032 0.000 1.223 118 I HN 0.003 nan 8.210 nan 0.000 0.443 119 D N 6.067 126.557 120.400 0.150 0.000 2.472 119 D HA 0.162 4.802 4.640 0.000 0.000 0.234 119 D C -0.771 175.684 176.300 0.259 0.000 1.088 119 D CA -0.232 53.937 54.000 0.281 0.000 0.882 119 D CB 0.849 41.856 40.800 0.344 0.000 1.037 119 D HN 0.422 nan 8.370 nan 0.000 0.520 120 N N 1.644 120.495 118.700 0.251 0.000 2.776 120 N HA 0.029 4.769 4.740 0.000 0.000 0.245 120 N C 0.537 176.145 175.510 0.163 0.000 1.121 120 N CA -0.475 52.682 53.050 0.178 0.000 0.852 120 N CB 0.783 39.318 38.487 0.080 0.000 1.142 120 N HN 0.068 nan 8.380 nan 0.000 0.514 121 S N 1.167 117.041 115.700 0.290 0.000 2.584 121 S HA -0.095 4.375 4.470 0.000 0.000 0.240 121 S C 0.680 175.249 174.600 -0.053 0.000 0.975 121 S CA 0.573 58.853 58.200 0.135 0.000 0.949 121 S CB -0.507 62.778 63.200 0.143 0.000 0.761 121 S HN 0.539 nan 8.310 nan 0.000 0.536 122 Y N 1.734 122.022 120.300 -0.020 0.000 2.481 122 Y HA 0.412 4.962 4.550 0.000 0.000 0.258 122 Y C 1.994 177.865 175.900 -0.049 0.000 1.103 122 Y CA -0.367 57.721 58.100 -0.020 0.000 1.287 122 Y CB -0.537 37.920 38.460 -0.006 0.000 1.108 122 Y HN 0.433 nan 8.280 nan 0.000 0.529 123 G N 0.745 109.586 108.800 0.069 0.000 2.566 123 G HA2 -0.399 3.561 3.960 0.000 0.000 0.280 123 G HA3 -0.399 3.561 3.960 0.000 0.000 0.280 123 G C 1.175 176.091 174.900 0.026 0.000 1.225 123 G CA 0.851 45.949 45.100 -0.004 0.000 0.966 123 G HN 0.400 nan 8.290 nan 0.000 0.560 124 T N -1.678 112.881 114.554 0.008 0.000 3.113 124 T HA 0.093 4.443 4.350 0.000 0.000 0.263 124 T C 1.498 176.213 174.700 0.024 0.000 1.143 124 T CA 1.773 63.879 62.100 0.010 0.000 1.090 124 T CB -0.087 68.781 68.868 0.000 0.000 0.922 124 T HN 0.452 nan 8.240 nan 0.000 0.521 125 D N 1.024 121.453 120.400 0.048 0.000 2.263 125 D HA 0.006 4.646 4.640 0.000 0.000 0.208 125 D C 1.757 178.097 176.300 0.068 0.000 0.971 125 D CA 0.239 54.279 54.000 0.066 0.000 0.867 125 D CB -0.337 40.524 40.800 0.100 0.000 0.929 125 D HN 0.255 nan 8.370 nan 0.000 0.492 126 L N 0.644 121.902 121.223 0.058 0.000 2.127 126 L HA -0.125 4.215 4.340 0.000 0.000 0.211 126 L C 2.053 178.913 176.870 -0.017 0.000 1.089 126 L CA 1.087 55.923 54.840 -0.006 0.000 0.757 126 L CB -0.348 41.690 42.059 -0.034 0.000 0.899 126 L HN 0.057 nan 8.230 nan 0.000 0.434 127 I N -1.288 119.280 120.570 -0.003 0.000 2.110 127 I HA -0.122 4.048 4.170 0.000 0.000 0.236 127 I C 1.641 177.756 176.117 -0.004 0.000 1.068 127 I CA 0.872 62.168 61.300 -0.007 0.000 1.333 127 I CB -0.952 37.046 38.000 -0.003 0.000 1.054 127 I HN 0.322 nan 8.210 nan 0.000 0.402 128 G N 0.000 108.803 108.800 0.005 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 45.104 45.100 0.007 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925