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 1t5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 K N 0.082 120.442 120.400 -0.067 0.000 2.397 2 K HA 0.632 4.953 4.320 0.002 0.000 0.202 2 K C 0.054 176.501 176.600 -0.255 0.000 1.022 2 K CA -0.132 56.104 56.287 -0.085 0.000 1.141 2 K CB 1.156 33.673 32.500 0.027 0.000 0.857 2 K HN 0.331 nan 8.250 nan 0.000 0.514 3 A N 0.873 123.509 122.820 -0.307 0.000 2.572 3 A HA 0.562 4.883 4.320 0.002 0.000 0.295 3 A C -0.540 176.861 177.584 -0.304 0.000 1.072 3 A CA -0.727 51.038 52.037 -0.453 0.000 0.691 3 A CB 1.305 19.841 19.000 -0.774 0.000 1.291 3 A HN 0.106 nan 8.150 nan 0.000 0.404 4 T N -1.171 113.210 114.554 -0.289 0.000 2.924 4 T HA 0.786 5.137 4.350 0.002 0.000 0.291 4 T C -0.569 173.999 174.700 -0.221 0.000 1.045 4 T CA -0.560 61.420 62.100 -0.199 0.000 1.015 4 T CB 1.151 69.935 68.868 -0.141 0.000 1.103 4 T HN 0.535 nan 8.240 nan 0.000 0.496 5 I N 2.575 123.049 120.570 -0.161 0.000 2.420 5 I HA 0.284 4.455 4.170 0.002 0.000 0.282 5 I C -1.789 174.260 176.117 -0.114 0.000 1.019 5 I CA -2.380 58.823 61.300 -0.161 0.000 1.130 5 I CB 1.978 39.923 38.000 -0.091 0.000 1.262 5 I HN 0.509 nan 8.210 nan 0.000 0.454 6 P HA -0.122 nan 4.420 nan 0.000 0.215 6 P C 0.409 177.669 177.300 -0.067 0.000 1.153 6 P CA 1.090 64.130 63.100 -0.100 0.000 0.853 6 P CB 0.296 31.924 31.700 -0.119 0.000 0.788 7 S N -0.932 114.763 115.700 -0.009 0.000 2.733 7 S HA 0.165 4.636 4.470 0.002 0.000 0.294 7 S C 0.811 175.535 174.600 0.207 0.000 1.149 7 S CA -0.619 57.634 58.200 0.089 0.000 1.034 7 S CB 0.607 63.889 63.200 0.138 0.000 1.015 7 S HN -0.131 nan 8.310 nan 0.000 0.486 8 E N 1.919 122.216 120.200 0.161 0.000 2.204 8 E HA -0.038 4.314 4.350 0.002 0.000 0.195 8 E C 0.738 177.473 176.600 0.225 0.000 0.990 8 E CA 0.621 57.138 56.400 0.194 0.000 0.821 8 E CB 0.064 29.818 29.700 0.091 0.000 0.750 8 E HN 0.485 nan 8.360 nan 0.000 0.477 9 S N 0.524 116.349 115.700 0.208 0.000 2.593 9 S HA 0.408 4.879 4.470 0.002 0.000 0.297 9 S C -2.578 172.185 174.600 0.272 0.000 1.112 9 S CA -1.921 56.379 58.200 0.166 0.000 1.043 9 S CB 1.395 64.663 63.200 0.114 0.000 1.054 9 S HN -0.258 nan 8.310 nan 0.000 0.516 10 P HA 0.348 nan 4.420 nan 0.000 0.272 10 P C -1.061 176.332 177.300 0.155 0.000 1.240 10 P CA -0.141 63.005 63.100 0.076 0.000 0.791 10 P CB 0.170 31.847 31.700 -0.040 0.000 0.978 11 F N -2.262 117.750 119.950 0.102 0.000 2.643 11 F HA 0.798 5.327 4.527 0.002 0.000 0.314 11 F C -0.498 175.343 175.800 0.069 0.000 1.096 11 F CA -2.117 55.926 58.000 0.071 0.000 0.953 11 F CB 0.331 39.367 39.000 0.061 0.000 1.345 11 F HN 0.290 nan 8.300 nan 0.000 0.468 12 A N 0.874 123.819 122.820 0.208 0.000 2.483 12 A HA 0.515 4.836 4.320 0.002 0.000 0.238 12 A C 1.388 179.047 177.584 0.125 0.000 1.070 12 A CA 0.111 52.216 52.037 0.113 0.000 0.770 12 A CB -0.159 18.908 19.000 0.112 0.000 1.008 12 A HN 1.585 nan 8.150 nan 0.000 0.497 13 A N 2.181 125.036 122.820 0.058 0.000 1.917 13 A HA 0.023 4.344 4.320 0.002 0.000 0.219 13 A C 2.315 179.963 177.584 0.105 0.000 1.182 13 A CA 2.550 54.627 52.037 0.067 0.000 0.633 13 A CB -1.035 17.993 19.000 0.047 0.000 0.819 13 A HN 1.844 nan 8.150 nan 0.000 0.448 14 A N -0.551 122.327 122.820 0.095 0.000 2.125 14 A HA -0.098 4.223 4.320 0.002 0.000 0.219 14 A C 1.689 179.336 177.584 0.105 0.000 1.156 14 A CA 1.450 53.539 52.037 0.086 0.000 0.671 14 A CB -0.395 18.644 19.000 0.065 0.000 0.794 14 A HN 0.679 nan 8.150 nan 0.000 0.459 15 E N -0.392 119.909 120.200 0.167 0.000 2.479 15 E HA 0.151 4.502 4.350 0.002 0.000 0.193 15 E C -0.375 176.346 176.600 0.202 0.000 1.049 15 E CA -0.412 56.091 56.400 0.171 0.000 0.870 15 E CB 0.287 30.114 29.700 0.211 0.000 0.944 15 E HN 0.325 nan 8.360 nan 0.000 0.492 16 V N 2.358 122.432 119.914 0.267 0.000 2.673 16 V HA 0.009 4.130 4.120 0.002 0.000 0.303 16 V C 0.640 176.800 176.094 0.109 0.000 1.046 16 V CA -0.070 62.386 62.300 0.260 0.000 1.126 16 V CB 0.628 32.575 31.823 0.206 0.000 0.934 16 V HN 0.210 nan 8.190 nan 0.000 0.487 17 A N 4.278 127.137 122.820 0.063 0.000 2.462 17 A HA 0.254 4.575 4.320 0.002 0.000 0.243 17 A C 0.163 177.757 177.584 0.016 0.000 1.076 17 A CA -0.528 51.515 52.037 0.010 0.000 0.773 17 A CB -0.122 18.866 19.000 -0.020 0.000 1.010 17 A HN 0.889 nan 8.150 nan 0.000 0.493 18 D N 0.783 121.187 120.400 0.006 0.000 2.488 18 D HA 0.379 5.020 4.640 0.002 0.000 0.238 18 D C 1.352 177.652 176.300 0.000 0.000 1.138 18 D CA 2.012 56.015 54.000 0.005 0.000 0.873 18 D CB 0.406 41.206 40.800 0.001 0.000 1.183 18 D HN 1.107 nan 8.370 nan 0.000 0.458 19 G N 0.969 109.770 108.800 0.001 0.000 2.179 19 G HA2 -0.186 3.775 3.960 0.002 0.000 0.260 19 G HA3 -0.186 3.775 3.960 0.002 0.000 0.260 19 G C 0.563 175.460 174.900 -0.006 0.000 0.977 19 G CA 0.200 45.298 45.100 -0.003 0.000 0.641 19 G HN 0.870 nan 8.290 nan 0.000 0.533 20 A N -0.275 122.544 122.820 -0.001 0.000 2.507 20 A HA 0.565 4.886 4.320 0.002 0.000 0.235 20 A C 0.610 178.180 177.584 -0.025 0.000 1.070 20 A CA 0.519 52.552 52.037 -0.006 0.000 0.768 20 A CB 0.206 19.215 19.000 0.016 0.000 1.011 20 A HN 0.882 nan 8.150 nan 0.000 0.502 21 I N 2.290 122.830 120.570 -0.050 0.000 2.291 21 I HA 0.248 4.419 4.170 0.002 0.000 0.290 21 I C -0.610 175.429 176.117 -0.130 0.000 1.050 21 I CA -0.292 60.961 61.300 -0.078 0.000 1.245 21 I CB 1.115 39.063 38.000 -0.086 0.000 1.405 21 I HN 0.243 nan 8.210 nan 0.000 0.478 22 V N 7.456 127.307 119.914 -0.106 0.000 2.435 22 V HA 0.372 4.493 4.120 0.002 0.000 0.290 22 V C 0.019 176.029 176.094 -0.140 0.000 1.030 22 V CA -0.678 61.551 62.300 -0.118 0.000 0.881 22 V CB 2.145 33.944 31.823 -0.039 0.000 0.983 22 V HN 0.352 nan 8.190 nan 0.000 0.445 23 V N 3.796 123.577 119.914 -0.222 0.000 2.334 23 V HA 0.379 4.500 4.120 0.002 0.000 0.281 23 V C -0.371 175.762 176.094 0.065 0.000 1.016 23 V CA -0.707 61.521 62.300 -0.119 0.000 0.832 23 V CB 1.537 33.173 31.823 -0.311 0.000 0.999 23 V HN 0.816 nan 8.190 nan 0.000 0.439 24 D N 3.925 124.389 120.400 0.106 0.000 2.341 24 D HA 0.472 5.114 4.640 0.002 0.000 0.245 24 D C -0.162 176.260 176.300 0.204 0.000 1.106 24 D CA 0.167 54.251 54.000 0.138 0.000 0.905 24 D CB 1.465 42.318 40.800 0.088 0.000 1.202 24 D HN 0.388 nan 8.370 nan 0.000 0.426 25 I N 1.378 122.060 120.570 0.188 0.000 2.355 25 I HA 0.620 4.791 4.170 0.002 0.000 0.288 25 I C -0.136 176.018 176.117 0.062 0.000 0.999 25 I CA -0.547 60.816 61.300 0.105 0.000 1.163 25 I CB 1.380 39.440 38.000 0.101 0.000 1.316 25 I HN 0.265 nan 8.210 nan 0.000 0.454 26 A N 4.947 127.773 122.820 0.011 0.000 2.604 26 A HA 0.669 4.990 4.320 0.002 0.000 0.295 26 A C -0.317 177.267 177.584 0.000 0.000 1.067 26 A CA -0.675 51.380 52.037 0.030 0.000 0.683 26 A CB 1.342 20.367 19.000 0.042 0.000 1.281 26 A HN 0.537 nan 8.150 nan 0.000 0.407 27 K N 1.486 121.897 120.400 0.019 0.000 3.035 27 K HA -0.162 4.160 4.320 0.002 0.000 0.262 27 K C 0.240 176.831 176.600 -0.014 0.000 1.024 27 K CA 1.105 57.397 56.287 0.008 0.000 0.748 27 K CB -1.560 30.944 32.500 0.007 0.000 1.247 27 K HN 1.480 nan 8.250 nan 0.000 0.482 28 M N -2.015 117.568 119.600 -0.028 0.000 2.461 28 M HA -0.270 4.211 4.480 0.002 0.000 0.203 28 M C 0.227 176.418 176.300 -0.182 0.000 0.428 28 M CA 1.827 57.069 55.300 -0.098 0.000 0.509 28 M CB -1.997 30.608 32.600 0.008 0.000 1.851 28 M HN 0.576 nan 8.290 nan 0.000 0.834 29 K N -1.917 118.334 120.400 -0.249 0.000 2.575 29 K HA 0.578 4.900 4.320 0.002 0.000 0.279 29 K C -1.316 175.134 176.600 -0.250 0.000 0.969 29 K CA -0.984 55.162 56.287 -0.235 0.000 0.868 29 K CB 1.314 33.779 32.500 -0.058 0.000 1.457 29 K HN -0.095 nan 8.250 nan 0.000 0.426 30 Y N 1.905 122.216 120.300 0.019 0.000 2.436 30 Y HA 0.093 4.644 4.550 0.002 0.000 0.343 30 Y C 1.249 177.205 175.900 0.093 0.000 1.008 30 Y CA -0.232 57.938 58.100 0.117 0.000 1.241 30 Y CB 0.936 39.516 38.460 0.200 0.000 1.153 30 Y HN 0.623 nan 8.280 nan 0.000 0.521 31 E N 1.471 121.799 120.200 0.213 0.000 2.358 31 E HA -0.031 4.320 4.350 0.002 0.000 0.195 31 E C -0.036 176.636 176.600 0.121 0.000 1.010 31 E CA 0.663 57.139 56.400 0.127 0.000 0.856 31 E CB 0.223 29.979 29.700 0.092 0.000 0.795 31 E HN 0.493 nan 8.360 nan 0.000 0.504 32 T N 2.967 117.613 114.554 0.153 0.000 3.155 32 T HA 0.178 4.529 4.350 0.002 0.000 0.384 32 T C -1.979 172.809 174.700 0.147 0.000 1.351 32 T CA -1.282 60.886 62.100 0.115 0.000 1.198 32 T CB 1.666 70.579 68.868 0.074 0.000 1.106 32 T HN -0.016 nan 8.240 nan 0.000 0.564 33 P HA 0.052 nan 4.420 nan 0.000 0.236 33 P C 0.191 177.520 177.300 0.048 0.000 1.177 33 P CA 0.579 63.740 63.100 0.103 0.000 0.773 33 P CB 0.632 32.380 31.700 0.080 0.000 0.878 34 E N 0.379 120.609 120.200 0.050 0.000 2.402 34 E HA 0.354 4.706 4.350 0.002 0.000 0.244 34 E C -1.556 175.045 176.600 0.002 0.000 0.945 34 E CA -0.890 55.512 56.400 0.003 0.000 0.774 34 E CB 0.606 30.321 29.700 0.025 0.000 1.296 34 E HN -0.119 nan 8.360 nan 0.000 0.414 35 L N 4.811 126.002 121.223 -0.053 0.000 2.295 35 L HA 0.399 4.740 4.340 0.002 0.000 0.285 35 L C -1.204 175.558 176.870 -0.181 0.000 1.035 35 L CA -0.415 54.398 54.840 -0.045 0.000 0.806 35 L CB 1.099 43.128 42.059 -0.050 0.000 1.214 35 L HN 0.534 nan 8.230 nan 0.000 0.426 36 H N 5.129 124.181 119.070 -0.030 0.000 2.476 36 H HA 0.641 5.199 4.556 0.002 0.000 0.328 36 H C -0.461 174.838 175.328 -0.049 0.000 1.073 36 H CA -0.357 55.671 56.048 -0.033 0.000 1.229 36 H CB 1.775 31.527 29.762 -0.017 0.000 1.432 36 H HN 0.610 nan 8.280 nan 0.000 0.477 37 V N 0.469 120.391 119.914 0.014 0.000 3.156 37 V HA 0.605 4.726 4.120 0.002 0.000 0.310 37 V C -0.617 175.484 176.094 0.012 0.000 1.234 37 V CA -1.161 61.133 62.300 -0.009 0.000 1.065 37 V CB 2.539 34.319 31.823 -0.072 0.000 1.088 37 V HN 0.539 nan 8.190 nan 0.000 0.451 38 K N 0.394 120.803 120.400 0.015 0.000 2.166 38 K HA 0.714 5.036 4.320 0.002 0.000 0.245 38 K C -0.979 175.646 176.600 0.041 0.000 0.967 38 K CA -0.915 55.390 56.287 0.030 0.000 0.863 38 K CB 2.126 34.641 32.500 0.025 0.000 1.107 38 K HN 0.570 nan 8.250 nan 0.000 0.436 39 V N 2.092 122.038 119.914 0.054 0.000 2.584 39 V HA 0.016 4.137 4.120 0.002 0.000 0.303 39 V C 1.386 177.510 176.094 0.050 0.000 1.035 39 V CA 1.976 64.316 62.300 0.067 0.000 1.172 39 V CB 0.036 31.897 31.823 0.063 0.000 0.896 39 V HN 1.157 nan 8.190 nan 0.000 0.486 40 G N 3.778 112.611 108.800 0.055 0.000 2.213 40 G HA2 -0.183 3.779 3.960 0.002 0.000 0.236 40 G HA3 -0.183 3.779 3.960 0.002 0.000 0.236 40 G C -0.042 174.876 174.900 0.030 0.000 0.991 40 G CA 0.009 45.127 45.100 0.030 0.000 0.629 40 G HN 0.667 nan 8.290 nan 0.000 0.517 41 D N 1.441 121.870 120.400 0.048 0.000 2.372 41 D HA 0.501 5.143 4.640 0.002 0.000 0.243 41 D C 0.503 176.846 176.300 0.072 0.000 1.121 41 D CA 0.717 54.741 54.000 0.040 0.000 0.898 41 D CB 0.998 41.813 40.800 0.025 0.000 1.202 41 D HN 0.099 nan 8.370 nan 0.000 0.428 42 T N 1.160 115.731 114.554 0.029 0.000 2.799 42 T HA 0.398 4.750 4.350 0.002 0.000 0.286 42 T C 0.035 174.734 174.700 -0.002 0.000 0.973 42 T CA -0.613 61.500 62.100 0.021 0.000 1.035 42 T CB 1.117 69.974 68.868 -0.019 0.000 0.932 42 T HN -0.040 nan 8.240 nan 0.000 0.469 43 V N 3.606 123.520 119.914 0.000 0.000 2.483 43 V HA 0.529 4.651 4.120 0.002 0.000 0.295 43 V C 0.250 176.189 176.094 -0.259 0.000 1.035 43 V CA -0.637 61.539 62.300 -0.205 0.000 0.896 43 V CB 1.962 33.581 31.823 -0.340 0.000 0.986 43 V HN 0.959 nan 8.190 nan 0.000 0.447 44 T N 4.209 118.579 114.554 -0.308 0.000 2.815 44 T HA 0.382 4.733 4.350 0.002 0.000 0.289 44 T C -0.653 173.933 174.700 -0.189 0.000 1.000 44 T CA -0.295 61.741 62.100 -0.105 0.000 0.958 44 T CB 0.609 69.502 68.868 0.041 0.000 0.944 44 T HN 0.551 nan 8.240 nan 0.000 0.442 45 W N 3.550 124.893 121.300 0.070 0.000 2.316 45 W HA 0.575 5.236 4.660 0.002 0.000 0.321 45 W C -0.244 176.310 176.519 0.058 0.000 1.203 45 W CA -0.863 56.539 57.345 0.095 0.000 1.214 45 W CB 0.698 30.241 29.460 0.139 0.000 1.169 45 W HN 0.418 nan 8.180 nan 0.000 0.561 46 I N 2.995 123.714 120.570 0.248 0.000 2.478 46 I HA 0.074 4.245 4.170 0.002 0.000 0.287 46 I C -0.122 176.094 176.117 0.165 0.000 1.042 46 I CA -0.833 60.554 61.300 0.145 0.000 1.067 46 I CB 1.721 39.771 38.000 0.083 0.000 1.233 46 I HN 0.232 nan 8.210 nan 0.000 0.431 47 N N 5.517 124.299 118.700 0.137 0.000 2.422 47 N HA 0.224 4.965 4.740 0.002 0.000 0.264 47 N C 0.604 176.174 175.510 0.099 0.000 1.063 47 N CA -0.211 52.925 53.050 0.143 0.000 0.959 47 N CB 0.987 39.559 38.487 0.143 0.000 1.087 47 N HN 0.385 nan 8.380 nan 0.000 0.483 48 R N 1.636 122.196 120.500 0.100 0.000 2.300 48 R HA 0.095 4.437 4.340 0.002 0.000 0.199 48 R C -0.074 176.264 176.300 0.062 0.000 0.920 48 R CA 0.261 56.403 56.100 0.071 0.000 1.046 48 R CB -0.186 30.153 30.300 0.064 0.000 0.984 48 R HN 0.751 nan 8.270 nan 0.000 0.493 49 E N -1.104 119.142 120.200 0.077 0.000 2.281 49 E HA 0.600 4.952 4.350 0.002 0.000 0.262 49 E C 0.134 176.748 176.600 0.023 0.000 0.933 49 E CA -0.427 56.006 56.400 0.055 0.000 0.809 49 E CB 1.282 31.027 29.700 0.074 0.000 1.242 49 E HN -0.171 nan 8.360 nan 0.000 0.418 50 A N 1.500 124.324 122.820 0.006 0.000 1.972 50 A HA -0.114 4.207 4.320 0.002 0.000 0.219 50 A C 1.264 178.818 177.584 -0.050 0.000 1.169 50 A CA 1.091 53.120 52.037 -0.014 0.000 0.635 50 A CB -0.497 18.498 19.000 -0.007 0.000 0.810 50 A HN 0.648 nan 8.150 nan 0.000 0.446 51 M N 1.254 120.808 119.600 -0.078 0.000 2.307 51 M HA 0.277 4.758 4.480 0.002 0.000 0.346 51 M C -2.709 173.384 176.300 -0.345 0.000 1.552 51 M CA -2.813 52.379 55.300 -0.180 0.000 1.116 51 M CB 0.122 32.608 32.600 -0.190 0.000 1.889 51 M HN -0.107 nan 8.290 nan 0.000 0.460 52 P HA 0.194 nan 4.420 nan 0.000 0.272 52 P C -1.240 175.825 177.300 -0.392 0.000 1.223 52 P CA 0.267 63.230 63.100 -0.227 0.000 0.784 52 P CB 0.526 32.151 31.700 -0.124 0.000 0.923 53 H N 0.572 119.645 119.070 0.005 0.000 3.008 53 H HA 0.383 4.941 4.556 0.002 0.000 0.354 53 H C -0.162 175.143 175.328 -0.039 0.000 1.252 53 H CA -0.420 55.630 56.048 0.004 0.000 1.117 53 H CB 2.041 31.808 29.762 0.009 0.000 1.857 53 H HN 0.490 nan 8.280 nan 0.000 0.547 54 N N -0.266 118.486 118.700 0.087 0.000 3.167 54 N HA 0.446 5.188 4.740 0.002 0.000 0.323 54 N C -0.932 174.532 175.510 -0.076 0.000 1.478 54 N CA -0.606 52.403 53.050 -0.069 0.000 0.753 54 N CB 1.225 39.614 38.487 -0.162 0.000 1.721 54 N HN 0.332 nan 8.380 nan 0.000 0.618 55 V N -3.445 116.308 119.914 -0.268 0.000 2.680 55 V HA 0.652 4.774 4.120 0.002 0.000 0.309 55 V C -0.973 174.956 176.094 -0.275 0.000 1.052 55 V CA -0.642 61.413 62.300 -0.409 0.000 0.908 55 V CB 1.232 32.426 31.823 -1.048 0.000 1.001 55 V HN 0.999 nan 8.190 nan 0.000 0.431 56 H N 3.447 122.214 119.070 -0.504 0.000 2.934 56 H HA 0.651 5.208 4.556 0.002 0.000 0.340 56 H C -2.066 172.995 175.328 -0.445 0.000 1.008 56 H CA -0.820 54.986 56.048 -0.404 0.000 1.317 56 H CB 1.563 30.951 29.762 -0.622 0.000 1.670 56 H HN 0.675 nan 8.280 nan 0.000 0.516 57 F N 5.452 125.537 119.950 0.225 0.000 2.427 57 F HA 0.246 4.774 4.527 0.002 0.000 0.346 57 F C 0.420 176.386 175.800 0.276 0.000 1.120 57 F CA -0.788 57.347 58.000 0.224 0.000 1.033 57 F CB 1.276 40.382 39.000 0.176 0.000 1.126 57 F HN 0.287 nan 8.300 nan 0.000 0.462 58 V N 1.001 121.118 119.914 0.338 0.000 3.264 58 V HA 0.727 4.849 4.120 0.002 0.000 0.304 58 V C 0.589 176.823 176.094 0.232 0.000 1.086 58 V CA -1.245 61.214 62.300 0.264 0.000 1.090 58 V CB 0.451 32.366 31.823 0.153 0.000 1.112 58 V HN 0.935 nan 8.190 nan 0.000 0.472 59 A N 1.544 124.469 122.820 0.176 0.000 2.546 59 A HA 0.495 4.816 4.320 0.002 0.000 0.243 59 A C 1.506 179.162 177.584 0.121 0.000 1.063 59 A CA 0.585 52.701 52.037 0.132 0.000 0.757 59 A CB -0.914 18.146 19.000 0.099 0.000 0.991 59 A HN 2.835 nan 8.150 nan 0.000 0.503 60 G N 0.796 109.664 108.800 0.114 0.000 2.157 60 G HA2 -0.187 3.774 3.960 0.002 0.000 0.239 60 G HA3 -0.187 3.774 3.960 0.002 0.000 0.239 60 G C 0.586 175.567 174.900 0.135 0.000 0.982 60 G CA 0.476 45.638 45.100 0.103 0.000 0.650 60 G HN 1.214 nan 8.290 nan 0.000 0.527 61 V N 0.001 120.034 119.914 0.198 0.000 2.735 61 V HA 0.337 4.458 4.120 0.002 0.000 0.234 61 V C 2.323 178.631 176.094 0.357 0.000 1.121 61 V CA 1.451 63.928 62.300 0.295 0.000 1.160 61 V CB -0.104 31.966 31.823 0.412 0.000 0.908 61 V HN 0.234 nan 8.190 nan 0.000 0.495 62 L N -0.248 121.116 121.223 0.235 0.000 2.607 62 L HA 0.543 4.884 4.340 0.002 0.000 0.228 62 L C 0.819 177.715 176.870 0.042 0.000 1.123 62 L CA 0.751 55.632 54.840 0.069 0.000 0.890 62 L CB 0.272 42.218 42.059 -0.188 0.000 1.103 62 L HN 0.554 nan 8.230 nan 0.000 0.468 63 G N -0.724 108.126 108.800 0.083 0.000 2.333 63 G HA2 0.012 3.974 3.960 0.002 0.000 0.288 63 G HA3 0.012 3.974 3.960 0.002 0.000 0.288 63 G C -0.260 174.678 174.900 0.064 0.000 1.286 63 G CA -0.508 44.624 45.100 0.054 0.000 0.865 63 G HN -0.008 nan 8.290 nan 0.000 0.506 64 E N -0.200 120.027 120.200 0.045 0.000 2.072 64 E HA 0.206 4.557 4.350 0.002 0.000 0.191 64 E C 1.521 178.152 176.600 0.052 0.000 0.985 64 E CA 1.077 57.504 56.400 0.046 0.000 0.801 64 E CB 0.050 29.769 29.700 0.032 0.000 0.750 64 E HN 0.673 nan 8.360 nan 0.000 0.452 65 A N 1.171 124.018 122.820 0.044 0.000 2.293 65 A HA 0.601 4.923 4.320 0.002 0.000 0.302 65 A C -0.007 177.620 177.584 0.072 0.000 1.119 65 A CA -0.257 51.809 52.037 0.048 0.000 0.823 65 A CB 0.691 19.706 19.000 0.026 0.000 1.097 65 A HN 0.195 nan 8.150 nan 0.000 0.491 66 A N 0.562 123.438 122.820 0.092 0.000 2.466 66 A HA 0.481 4.802 4.320 0.002 0.000 0.238 66 A C -0.102 177.527 177.584 0.076 0.000 1.074 66 A CA -0.036 52.086 52.037 0.142 0.000 0.774 66 A CB 0.006 19.116 19.000 0.183 0.000 1.015 66 A HN 1.243 nan 8.150 nan 0.000 0.498 67 L N 1.827 123.120 121.223 0.117 0.000 2.318 67 L HA 0.419 4.760 4.340 0.002 0.000 0.277 67 L C 0.013 176.867 176.870 -0.027 0.000 1.008 67 L CA -0.372 54.493 54.840 0.043 0.000 0.846 67 L CB 0.746 42.830 42.059 0.042 0.000 1.220 67 L HN 0.778 nan 8.230 nan 0.000 0.423 68 K N 4.492 124.755 120.400 -0.229 0.000 2.299 68 K HA 0.437 4.759 4.320 0.002 0.000 0.268 68 K C 0.223 176.661 176.600 -0.270 0.000 1.075 68 K CA -0.442 55.580 56.287 -0.441 0.000 0.936 68 K CB 1.020 33.181 32.500 -0.564 0.000 1.228 68 K HN 0.720 nan 8.250 nan 0.000 0.454 69 G N 4.270 112.913 108.800 -0.261 0.000 2.667 69 G HA2 0.179 4.140 3.960 0.002 0.000 0.250 69 G HA3 0.179 4.140 3.960 0.002 0.000 0.250 69 G C -2.341 172.292 174.900 -0.446 0.000 1.212 69 G CA -1.009 43.830 45.100 -0.435 0.000 0.874 69 G HN 0.502 nan 8.290 nan 0.000 0.561 70 P HA 0.160 nan 4.420 nan 0.000 0.277 70 P C -0.182 176.933 177.300 -0.308 0.000 1.240 70 P CA -0.464 62.420 63.100 -0.359 0.000 0.798 70 P CB 0.897 32.406 31.700 -0.319 0.000 0.979 71 M N 2.214 121.702 119.600 -0.186 0.000 2.246 71 M HA 0.192 4.674 4.480 0.002 0.000 0.350 71 M C 0.540 176.776 176.300 -0.106 0.000 1.406 71 M CA 0.602 55.825 55.300 -0.129 0.000 1.089 71 M CB -0.691 31.850 32.600 -0.099 0.000 1.782 71 M HN 0.350 nan 8.290 nan 0.000 0.457 72 M N 3.422 122.979 119.600 -0.072 0.000 2.108 72 M HA 0.242 4.723 4.480 0.002 0.000 0.354 72 M C 0.506 176.791 176.300 -0.024 0.000 1.229 72 M CA -0.086 55.190 55.300 -0.040 0.000 1.081 72 M CB 1.008 33.613 32.600 0.008 0.000 1.606 72 M HN 0.513 nan 8.290 nan 0.000 0.467 73 K N 1.655 122.037 120.400 -0.029 0.000 2.273 73 K HA 0.236 4.557 4.320 0.002 0.000 0.240 73 K C 0.072 176.668 176.600 -0.006 0.000 1.056 73 K CA -0.570 55.702 56.287 -0.025 0.000 0.910 73 K CB 0.491 32.977 32.500 -0.022 0.000 1.196 73 K HN 0.470 nan 8.250 nan 0.000 0.509 74 K N 1.829 122.227 120.400 -0.003 0.000 2.484 74 K HA -0.131 4.190 4.320 0.002 0.000 0.280 74 K C -0.543 176.067 176.600 0.016 0.000 1.013 74 K CA 0.605 56.900 56.287 0.013 0.000 1.029 74 K CB 0.264 32.769 32.500 0.010 0.000 0.902 74 K HN 0.443 nan 8.250 nan 0.000 0.481 75 E N 1.475 121.691 120.200 0.026 0.000 2.476 75 E HA -0.260 4.091 4.350 0.002 0.000 0.251 75 E C -0.957 175.647 176.600 0.008 0.000 1.130 75 E CA 1.073 57.487 56.400 0.024 0.000 0.736 75 E CB -1.089 28.627 29.700 0.027 0.000 1.298 75 E HN 0.673 nan 8.360 nan 0.000 0.400 76 Q N -1.064 118.730 119.800 -0.010 0.000 2.399 76 Q HA 0.804 5.145 4.340 0.002 0.000 0.276 76 Q C -0.389 175.545 176.000 -0.110 0.000 1.098 76 Q CA -0.342 55.421 55.803 -0.067 0.000 0.827 76 Q CB 2.475 31.179 28.738 -0.058 0.000 1.386 76 Q HN 0.201 nan 8.270 nan 0.000 0.443 77 A N 1.102 123.728 122.820 -0.325 0.000 2.527 77 A HA 0.794 5.116 4.320 0.002 0.000 0.293 77 A C -2.144 175.106 177.584 -0.557 0.000 1.117 77 A CA -0.432 51.368 52.037 -0.395 0.000 0.723 77 A CB 1.662 20.378 19.000 -0.474 0.000 1.313 77 A HN 0.650 nan 8.150 nan 0.000 0.411 78 Y N 0.080 120.207 120.300 -0.288 0.000 2.480 78 Y HA 0.590 5.141 4.550 0.002 0.000 0.329 78 Y C -0.786 175.286 175.900 0.287 0.000 1.127 78 Y CA -0.537 57.548 58.100 -0.025 0.000 1.037 78 Y CB 1.943 40.418 38.460 0.025 0.000 1.320 78 Y HN 0.699 nan 8.280 nan 0.000 0.446 79 S N 5.461 121.052 115.700 -0.181 0.000 2.566 79 S HA 0.832 5.303 4.470 0.002 0.000 0.298 79 S C -1.420 172.967 174.600 -0.355 0.000 1.083 79 S CA -0.801 57.343 58.200 -0.094 0.000 0.978 79 S CB 1.614 64.845 63.200 0.052 0.000 1.073 79 S HN 0.579 nan 8.310 nan 0.000 0.491 80 L N 1.658 122.812 121.223 -0.116 0.000 2.431 80 L HA 0.507 4.848 4.340 0.002 0.000 0.266 80 L C -0.689 176.023 176.870 -0.262 0.000 0.978 80 L CA -0.591 54.078 54.840 -0.285 0.000 0.822 80 L CB 2.507 44.350 42.059 -0.360 0.000 1.310 80 L HN 0.547 nan 8.230 nan 0.000 0.409 81 T N 2.300 116.658 114.554 -0.327 0.000 2.749 81 T HA 0.485 4.836 4.350 0.002 0.000 0.287 81 T C -0.485 174.003 174.700 -0.354 0.000 0.970 81 T CA -0.201 61.774 62.100 -0.209 0.000 0.980 81 T CB 0.248 69.031 68.868 -0.142 0.000 0.924 81 T HN 0.080 nan 8.240 nan 0.000 0.456 82 F N 2.742 122.592 119.950 -0.168 0.000 2.424 82 F HA 0.293 4.821 4.527 0.002 0.000 0.356 82 F C 1.864 177.584 175.800 -0.132 0.000 1.110 82 F CA -0.683 57.183 58.000 -0.224 0.000 1.161 82 F CB 1.128 39.981 39.000 -0.245 0.000 1.115 82 F HN 0.594 nan 8.300 nan 0.000 0.507 83 T N -1.272 113.272 114.554 -0.017 0.000 3.092 83 T HA 0.243 4.594 4.350 0.002 0.000 0.258 83 T C 0.042 174.776 174.700 0.057 0.000 1.031 83 T CA -0.243 61.861 62.100 0.008 0.000 0.925 83 T CB -0.139 68.706 68.868 -0.038 0.000 1.036 83 T HN 0.621 nan 8.240 nan 0.000 0.544 84 E N 0.277 120.549 120.200 0.121 0.000 2.352 84 E HA 0.612 4.963 4.350 0.002 0.000 0.280 84 E C -0.976 175.785 176.600 0.269 0.000 0.930 84 E CA -0.970 55.532 56.400 0.169 0.000 0.765 84 E CB 2.043 31.850 29.700 0.179 0.000 1.219 84 E HN 0.295 nan 8.360 nan 0.000 0.434 85 A N 1.876 124.811 122.820 0.191 0.000 2.466 85 A HA 0.657 4.978 4.320 0.002 0.000 0.238 85 A C 0.582 178.272 177.584 0.176 0.000 1.074 85 A CA 0.982 53.125 52.037 0.176 0.000 0.774 85 A CB 0.185 19.240 19.000 0.093 0.000 1.015 85 A HN 0.864 nan 8.150 nan 0.000 0.498 86 G N -0.791 108.063 108.800 0.091 0.000 2.356 86 G HA2 0.443 4.405 3.960 0.002 0.000 0.300 86 G HA3 0.443 4.405 3.960 0.002 0.000 0.300 86 G C -0.834 173.897 174.900 -0.281 0.000 1.331 86 G CA -0.207 44.773 45.100 -0.200 0.000 0.905 86 G HN 0.974 nan 8.290 nan 0.000 0.587 87 T N 1.036 115.352 114.554 -0.396 0.000 2.772 87 T HA 0.575 4.927 4.350 0.002 0.000 0.288 87 T C -1.270 173.253 174.700 -0.294 0.000 0.994 87 T CA 0.038 62.005 62.100 -0.222 0.000 0.951 87 T CB 0.585 69.382 68.868 -0.118 0.000 0.933 87 T HN 0.377 nan 8.240 nan 0.000 0.447 88 Y N 2.371 122.755 120.300 0.139 0.000 2.478 88 Y HA 0.294 4.845 4.550 0.002 0.000 0.329 88 Y C 0.629 176.757 175.900 0.380 0.000 0.967 88 Y CA -1.204 57.092 58.100 0.327 0.000 1.255 88 Y CB 0.596 39.348 38.460 0.486 0.000 1.103 88 Y HN 0.535 nan 8.280 nan 0.000 0.497 89 D N 3.061 123.661 120.400 0.335 0.000 2.341 89 D HA 0.183 4.824 4.640 0.002 0.000 0.245 89 D C -0.486 175.876 176.300 0.105 0.000 1.106 89 D CA 0.387 54.471 54.000 0.141 0.000 0.905 89 D CB 1.335 42.161 40.800 0.044 0.000 1.202 89 D HN 0.577 nan 8.370 nan 0.000 0.426 90 Y N -1.764 118.380 120.300 -0.259 0.000 2.670 90 Y HA 0.534 5.086 4.550 0.002 0.000 0.334 90 Y C -0.642 175.082 175.900 -0.294 0.000 1.185 90 Y CA -1.078 56.666 58.100 -0.594 0.000 1.053 90 Y CB 1.495 39.074 38.460 -1.469 0.000 1.298 90 Y HN 0.490 nan 8.280 nan 0.000 0.459 91 H N -0.428 118.527 119.070 -0.191 0.000 2.960 91 H HA 0.549 5.107 4.556 0.002 0.000 0.323 91 H C -1.541 173.836 175.328 0.082 0.000 1.326 91 H CA -1.255 54.756 56.048 -0.061 0.000 1.124 91 H CB 1.538 31.215 29.762 -0.142 0.000 1.853 91 H HN 1.089 nan 8.280 nan 0.000 0.536 92 C N 2.283 121.669 119.300 0.144 0.000 2.307 92 C HA 0.275 4.736 4.460 0.002 0.000 0.340 92 C C 1.857 176.881 174.990 0.057 0.000 1.275 92 C CA 0.437 59.496 59.018 0.069 0.000 1.811 92 C CB -0.323 27.464 27.740 0.078 0.000 2.372 92 C HN 0.883 nan 8.230 nan 0.000 0.531 93 T N 5.922 120.484 114.554 0.013 0.000 2.597 93 T HA -0.112 4.240 4.350 0.002 0.000 0.267 93 T C -0.740 173.984 174.700 0.040 0.000 1.053 93 T CA 2.480 64.658 62.100 0.129 0.000 1.165 93 T CB -0.897 68.047 68.868 0.126 0.000 0.863 93 T HN 0.812 nan 8.240 nan 0.000 0.427 94 P HA 0.059 nan 4.420 nan 0.000 0.249 94 P C -0.400 176.680 177.300 -0.367 0.000 1.229 94 P CA 0.888 63.839 63.100 -0.250 0.000 0.788 94 P CB -0.148 31.324 31.700 -0.379 0.000 1.072 95 H N 0.823 119.806 119.070 -0.145 0.000 2.336 95 H HA 0.223 4.780 4.556 0.002 0.000 0.230 95 H C -1.695 173.254 175.328 -0.633 0.000 1.426 95 H CA -1.826 53.865 56.048 -0.594 0.000 1.359 95 H CB 0.851 30.182 29.762 -0.719 0.000 1.555 95 H HN 0.075 nan 8.280 nan 0.000 0.512 96 P HA -0.183 nan 4.420 nan 0.000 0.231 96 P C 1.055 178.282 177.300 -0.123 0.000 1.158 96 P CA 0.725 63.745 63.100 -0.134 0.000 0.763 96 P CB -0.209 31.371 31.700 -0.199 0.000 0.805 97 F N -1.837 118.138 119.950 0.041 0.000 2.502 97 F HA 0.190 4.718 4.527 0.002 0.000 0.298 97 F C 1.119 176.926 175.800 0.012 0.000 1.111 97 F CA -0.253 57.753 58.000 0.010 0.000 1.445 97 F CB -1.485 37.519 39.000 0.006 0.000 1.081 97 F HN -0.276 nan 8.300 nan 0.000 0.558 98 M N 2.286 121.747 119.600 -0.231 0.000 2.077 98 M HA 0.381 4.863 4.480 0.002 0.000 0.348 98 M C -0.473 175.885 176.300 0.096 0.000 1.252 98 M CA 0.382 55.619 55.300 -0.106 0.000 1.096 98 M CB 0.988 33.371 32.600 -0.362 0.000 1.568 98 M HN 0.049 nan 8.290 nan 0.000 0.456 99 R N 1.363 121.933 120.500 0.117 0.000 2.795 99 R HA 0.889 5.231 4.340 0.002 0.000 0.275 99 R C -0.361 175.855 176.300 -0.139 0.000 0.981 99 R CA -0.906 55.182 56.100 -0.021 0.000 0.917 99 R CB 2.487 32.745 30.300 -0.071 0.000 1.202 99 R HN 0.830 nan 8.270 nan 0.000 0.469 100 G N 0.658 109.024 108.800 -0.723 0.000 2.682 100 G HA2 0.571 4.533 3.960 0.002 0.000 0.290 100 G HA3 0.571 4.533 3.960 0.002 0.000 0.290 100 G C -1.759 172.645 174.900 -0.826 0.000 1.425 100 G CA -0.773 43.820 45.100 -0.845 0.000 0.807 100 G HN 0.522 nan 8.290 nan 0.000 0.482 101 K N -1.195 119.062 120.400 -0.238 0.000 2.527 101 K HA 0.708 5.029 4.320 0.002 0.000 0.260 101 K C -1.821 174.907 176.600 0.213 0.000 0.937 101 K CA -0.873 55.449 56.287 0.060 0.000 0.826 101 K CB 2.454 34.949 32.500 -0.009 0.000 1.359 101 K HN 0.354 nan 8.250 nan 0.000 0.434 102 V N 2.168 122.242 119.914 0.268 0.000 2.384 102 V HA 0.277 4.399 4.120 0.002 0.000 0.287 102 V C -0.560 175.506 176.094 -0.046 0.000 1.020 102 V CA -0.889 61.420 62.300 0.015 0.000 0.850 102 V CB 1.552 33.236 31.823 -0.231 0.000 0.987 102 V HN 0.587 nan 8.190 nan 0.000 0.436 103 V N 6.088 125.884 119.914 -0.196 0.000 2.348 103 V HA 0.353 4.475 4.120 0.002 0.000 0.270 103 V C 0.012 176.050 176.094 -0.094 0.000 1.037 103 V CA -0.445 61.752 62.300 -0.170 0.000 0.872 103 V CB 1.509 33.103 31.823 -0.382 0.000 1.002 103 V HN 0.617 nan 8.190 nan 0.000 0.464 104 V N 5.568 125.490 119.914 0.012 0.000 2.370 104 V HA 0.463 4.584 4.120 0.002 0.000 0.283 104 V C 0.108 176.247 176.094 0.075 0.000 1.023 104 V CA -0.486 61.839 62.300 0.041 0.000 0.857 104 V CB 1.378 33.283 31.823 0.137 0.000 0.985 104 V HN 0.947 nan 8.190 nan 0.000 0.443 105 E N 0.000 120.238 120.200 0.064 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 56.438 56.400 0.063 0.000 0.976 105 E CB 0.000 29.742 29.700 0.071 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440