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 1xln_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 K N 1.175 121.558 120.400 -0.028 0.000 2.172 2 K HA 0.706 5.031 4.320 0.008 0.000 0.276 2 K C -0.886 175.638 176.600 -0.127 0.000 1.013 2 K CA -0.683 55.571 56.287 -0.055 0.000 0.913 2 K CB 1.836 34.311 32.500 -0.041 0.000 1.055 2 K HN 0.336 nan 8.250 nan 0.000 0.461 3 V N 3.134 122.953 119.914 -0.159 0.000 2.709 3 V HA 0.404 4.529 4.120 0.008 0.000 0.308 3 V C -1.321 174.576 176.094 -0.329 0.000 1.062 3 V CA -0.732 61.377 62.300 -0.318 0.000 0.901 3 V CB 2.017 33.601 31.823 -0.398 0.000 1.003 3 V HN 0.467 nan 8.190 nan 0.000 0.425 4 V N 7.534 127.213 119.914 -0.391 0.000 2.384 4 V HA 0.478 4.603 4.120 0.008 0.000 0.287 4 V C -1.049 174.841 176.094 -0.339 0.000 1.020 4 V CA -0.527 61.618 62.300 -0.257 0.000 0.850 4 V CB 1.310 33.031 31.823 -0.169 0.000 0.987 4 V HN 0.831 nan 8.190 nan 0.000 0.436 5 Y N 3.460 123.704 120.300 -0.094 0.000 2.404 5 Y HA 0.489 5.044 4.550 0.008 0.000 0.344 5 Y C 0.227 176.075 175.900 -0.087 0.000 0.970 5 Y CA -0.726 57.314 58.100 -0.100 0.000 1.180 5 Y CB 1.545 39.937 38.460 -0.113 0.000 1.138 5 Y HN 0.390 nan 8.280 nan 0.000 0.510 6 V N 3.576 123.512 119.914 0.037 0.000 2.318 6 V HA 0.182 4.307 4.120 0.008 0.000 0.271 6 V C 0.443 176.548 176.094 0.017 0.000 1.030 6 V CA -0.725 61.583 62.300 0.013 0.000 0.844 6 V CB 0.944 32.759 31.823 -0.014 0.000 1.015 6 V HN 0.865 nan 8.190 nan 0.000 0.460 7 S N 3.224 118.930 115.700 0.010 0.000 2.572 7 S HA -0.063 4.412 4.470 0.008 0.000 0.267 7 S C 1.489 176.123 174.600 0.056 0.000 1.361 7 S CA 0.077 58.285 58.200 0.014 0.000 1.009 7 S CB 0.259 63.464 63.200 0.009 0.000 0.888 7 S HN 0.894 nan 8.310 nan 0.000 0.553 8 H N 1.473 120.552 119.070 0.015 0.000 2.456 8 H HA -0.093 4.468 4.556 0.008 0.000 0.296 8 H C 0.891 176.239 175.328 0.034 0.000 1.079 8 H CA 1.962 58.031 56.048 0.035 0.000 1.322 8 H CB -0.215 29.575 29.762 0.047 0.000 1.388 8 H HN 0.790 nan 8.280 nan 0.000 0.538 9 D N -1.402 119.072 120.400 0.123 0.000 2.336 9 D HA 0.124 4.769 4.640 0.008 0.000 0.228 9 D C 1.484 177.794 176.300 0.018 0.000 1.120 9 D CA 0.590 54.637 54.000 0.079 0.000 0.839 9 D CB -0.408 40.464 40.800 0.119 0.000 0.932 9 D HN 0.462 nan 8.370 nan 0.000 0.509 10 G N -0.303 108.489 108.800 -0.015 0.000 2.205 10 G HA2 -0.293 3.672 3.960 0.008 0.000 0.261 10 G HA3 -0.293 3.672 3.960 0.008 0.000 0.261 10 G C 0.481 175.383 174.900 0.003 0.000 0.980 10 G CA 0.316 45.406 45.100 -0.017 0.000 0.632 10 G HN 0.449 nan 8.290 nan 0.000 0.533 11 T N 1.997 116.563 114.554 0.020 0.000 2.829 11 T HA 0.401 4.756 4.350 0.008 0.000 0.293 11 T C 0.730 175.440 174.700 0.016 0.000 0.970 11 T CA 0.296 62.411 62.100 0.024 0.000 1.168 11 T CB 0.517 69.409 68.868 0.041 0.000 0.911 11 T HN 0.417 nan 8.240 nan 0.000 0.535 12 R N 3.188 123.697 120.500 0.015 0.000 2.294 12 R HA 0.412 4.756 4.340 0.008 0.000 0.319 12 R C -0.126 176.189 176.300 0.025 0.000 0.984 12 R CA -0.865 55.243 56.100 0.014 0.000 0.861 12 R CB 0.881 31.182 30.300 0.002 0.000 1.104 12 R HN 0.289 nan 8.270 nan 0.000 0.451 13 R N 2.534 123.062 120.500 0.047 0.000 2.371 13 R HA 0.158 4.503 4.340 0.008 0.000 0.312 13 R C -0.732 175.624 176.300 0.093 0.000 0.980 13 R CA -0.523 55.616 56.100 0.065 0.000 0.867 13 R CB 1.426 31.762 30.300 0.061 0.000 1.163 13 R HN 0.654 nan 8.270 nan 0.000 0.492 14 E N 4.495 124.723 120.200 0.048 0.000 2.146 14 E HA 0.362 4.717 4.350 0.008 0.000 0.282 14 E C -0.796 175.831 176.600 0.045 0.000 0.989 14 E CA -0.402 56.014 56.400 0.026 0.000 0.799 14 E CB 0.796 30.494 29.700 -0.003 0.000 1.088 14 E HN 0.378 nan 8.360 nan 0.000 0.397 15 L N 3.548 124.807 121.223 0.060 0.000 2.365 15 L HA 0.379 4.724 4.340 0.008 0.000 0.273 15 L C -0.551 176.337 176.870 0.030 0.000 1.000 15 L CA -1.126 53.753 54.840 0.066 0.000 0.819 15 L CB 1.853 43.993 42.059 0.135 0.000 1.284 15 L HN 0.532 nan 8.230 nan 0.000 0.418 16 D N 2.814 123.227 120.400 0.022 0.000 2.443 16 D HA 0.390 5.035 4.640 0.008 0.000 0.221 16 D C -0.646 175.665 176.300 0.017 0.000 1.097 16 D CA -0.190 53.817 54.000 0.011 0.000 0.865 16 D CB 1.345 42.150 40.800 0.008 0.000 1.034 16 D HN 0.271 nan 8.370 nan 0.000 0.511 17 V N 1.131 121.055 119.914 0.016 0.000 2.732 17 V HA 0.898 5.023 4.120 0.008 0.000 0.310 17 V C 0.304 176.406 176.094 0.013 0.000 1.053 17 V CA -1.155 61.158 62.300 0.021 0.000 0.957 17 V CB 1.265 33.109 31.823 0.035 0.000 1.018 17 V HN 0.565 nan 8.190 nan 0.000 0.452 18 A N 2.349 125.176 122.820 0.013 0.000 2.511 18 A HA 0.311 4.636 4.320 0.008 0.000 0.242 18 A C 0.206 177.795 177.584 0.009 0.000 1.069 18 A CA -0.180 51.863 52.037 0.010 0.000 0.763 18 A CB -0.435 18.571 19.000 0.010 0.000 1.001 18 A HN 0.956 nan 8.150 nan 0.000 0.498 19 D N 0.883 121.287 120.400 0.008 0.000 2.443 19 D HA 0.380 5.025 4.640 0.008 0.000 0.239 19 D C 1.301 177.606 176.300 0.008 0.000 1.136 19 D CA 1.838 55.843 54.000 0.008 0.000 0.879 19 D CB 1.072 41.877 40.800 0.008 0.000 1.195 19 D HN 1.017 nan 8.370 nan 0.000 0.443 20 G N 0.777 109.582 108.800 0.008 0.000 2.259 20 G HA2 -0.244 3.721 3.960 0.008 0.000 0.217 20 G HA3 -0.244 3.721 3.960 0.008 0.000 0.217 20 G C 0.299 175.204 174.900 0.009 0.000 1.001 20 G CA -0.041 45.063 45.100 0.008 0.000 0.627 20 G HN 0.512 nan 8.290 nan 0.000 0.501 21 V N 2.756 122.677 119.914 0.010 0.000 2.649 21 V HA 0.565 4.690 4.120 0.008 0.000 0.292 21 V C 1.234 177.338 176.094 0.016 0.000 1.055 21 V CA 0.223 62.531 62.300 0.013 0.000 1.023 21 V CB 1.495 33.328 31.823 0.017 0.000 0.992 21 V HN 1.044 nan 8.190 nan 0.000 0.480 22 S N 4.809 120.519 115.700 0.016 0.000 2.601 22 S HA 0.372 4.847 4.470 0.008 0.000 0.271 22 S C 0.945 175.568 174.600 0.038 0.000 1.305 22 S CA -0.657 57.554 58.200 0.018 0.000 1.022 22 S CB 0.735 63.942 63.200 0.012 0.000 0.940 22 S HN 0.525 nan 8.310 nan 0.000 0.525 23 L N 1.339 122.588 121.223 0.044 0.000 2.191 23 L HA -0.106 4.239 4.340 0.008 0.000 0.212 23 L C 2.721 179.674 176.870 0.139 0.000 1.103 23 L CA 1.111 56.016 54.840 0.107 0.000 0.769 23 L CB -0.573 41.517 42.059 0.051 0.000 0.908 23 L HN 0.763 nan 8.230 nan 0.000 0.438 24 M N 0.093 119.727 119.600 0.056 0.000 2.099 24 M HA -0.219 4.266 4.480 0.008 0.000 0.262 24 M C 2.204 178.498 176.300 -0.009 0.000 1.067 24 M CA 1.921 57.229 55.300 0.013 0.000 1.124 24 M CB -0.450 32.145 32.600 -0.008 0.000 1.353 24 M HN 0.189 nan 8.290 nan 0.000 0.410 25 Q N 0.475 120.277 119.800 0.004 0.000 2.050 25 Q HA -0.039 4.306 4.340 0.008 0.000 0.202 25 Q C 1.980 177.974 176.000 -0.010 0.000 0.980 25 Q CA 2.815 58.615 55.803 -0.004 0.000 0.840 25 Q CB -0.717 28.023 28.738 0.004 0.000 0.898 25 Q HN 0.589 nan 8.270 nan 0.000 0.424 26 A N 0.218 123.048 122.820 0.017 0.000 1.908 26 A HA -0.106 4.219 4.320 0.008 0.000 0.218 26 A C 2.268 179.811 177.584 -0.067 0.000 1.181 26 A CA 2.098 54.147 52.037 0.020 0.000 0.627 26 A CB -1.194 17.867 19.000 0.103 0.000 0.818 26 A HN 0.515 nan 8.150 nan 0.000 0.445 27 A N -0.071 122.659 122.820 -0.151 0.000 1.855 27 A HA -0.020 4.305 4.320 0.008 0.000 0.215 27 A C 2.321 179.765 177.584 -0.232 0.000 1.191 27 A CA 2.328 54.123 52.037 -0.404 0.000 0.613 27 A CB -1.347 17.338 19.000 -0.526 0.000 0.829 27 A HN 1.191 nan 8.150 nan 0.000 0.442 28 V N -2.802 117.032 119.914 -0.133 0.000 2.759 28 V HA -0.100 4.025 4.120 0.008 0.000 0.256 28 V C 1.930 177.993 176.094 -0.051 0.000 1.080 28 V CA 2.456 64.710 62.300 -0.076 0.000 1.101 28 V CB -0.760 31.038 31.823 -0.042 0.000 0.698 28 V HN 0.320 nan 8.190 nan 0.000 0.477 29 S N 1.004 116.673 115.700 -0.052 0.000 2.496 29 S HA 0.134 4.609 4.470 0.008 0.000 0.224 29 S C 1.150 175.730 174.600 -0.034 0.000 0.996 29 S CA 0.667 58.848 58.200 -0.031 0.000 0.927 29 S CB -0.342 62.847 63.200 -0.019 0.000 0.774 29 S HN 0.774 nan 8.310 nan 0.000 0.524 30 N N 0.533 119.195 118.700 -0.064 0.000 2.497 30 N HA 0.223 4.968 4.740 0.008 0.000 0.284 30 N C 0.588 176.060 175.510 -0.063 0.000 1.459 30 N CA 0.360 53.377 53.050 -0.056 0.000 0.899 30 N CB 1.170 39.625 38.487 -0.054 0.000 1.316 30 N HN 0.368 nan 8.380 nan 0.000 0.500 31 G N 1.043 109.818 108.800 -0.042 0.000 2.153 31 G HA2 -0.242 3.723 3.960 0.008 0.000 0.252 31 G HA3 -0.242 3.723 3.960 0.008 0.000 0.252 31 G C 0.172 175.050 174.900 -0.037 0.000 0.994 31 G CA -0.277 44.825 45.100 0.004 0.000 0.698 31 G HN 0.340 nan 8.290 nan 0.000 0.521 32 I N 2.507 122.960 120.570 -0.194 0.000 2.270 32 I HA 0.157 4.332 4.170 0.008 0.000 0.294 32 I C 1.828 177.753 176.117 -0.320 0.000 1.164 32 I CA -0.774 60.298 61.300 -0.380 0.000 1.680 32 I CB -1.611 36.010 38.000 -0.632 0.000 1.494 32 I HN 0.405 nan 8.210 nan 0.000 0.767 33 Y N 2.832 123.078 120.300 -0.090 0.000 2.384 33 Y HA -0.221 4.333 4.550 0.007 0.000 0.289 33 Y C 1.553 177.428 175.900 -0.041 0.000 1.152 33 Y CA 1.040 59.111 58.100 -0.050 0.000 1.258 33 Y CB -1.032 37.415 38.460 -0.022 0.000 0.979 33 Y HN 0.487 nan 8.280 nan 0.000 0.549 34 D N 0.693 120.846 120.400 -0.411 0.000 2.378 34 D HA 0.002 4.647 4.640 0.008 0.000 0.227 34 D C 0.173 176.394 176.300 -0.132 0.000 1.012 34 D CA 0.390 54.289 54.000 -0.169 0.000 0.905 34 D CB -0.369 40.288 40.800 -0.239 0.000 0.895 34 D HN 0.486 nan 8.370 nan 0.000 0.532 35 I N 0.615 121.094 120.570 -0.152 0.000 2.406 35 I HA 0.085 4.260 4.170 0.008 0.000 0.290 35 I C 0.754 176.812 176.117 -0.098 0.000 0.999 35 I CA -0.775 60.443 61.300 -0.138 0.000 1.124 35 I CB 2.641 40.546 38.000 -0.158 0.000 1.289 35 I HN -0.295 nan 8.210 nan 0.000 0.441 36 V N 3.986 123.828 119.914 -0.121 0.000 2.581 36 V HA 0.136 4.261 4.120 0.008 0.000 0.240 36 V C 1.494 177.549 176.094 -0.065 0.000 1.054 36 V CA 0.918 63.173 62.300 -0.076 0.000 1.076 36 V CB -0.395 31.332 31.823 -0.160 0.000 0.748 36 V HN 1.103 nan 8.190 nan 0.000 0.474 37 G N 1.337 110.068 108.800 -0.114 0.000 2.295 37 G HA2 -0.366 3.599 3.960 0.008 0.000 0.287 37 G HA3 -0.366 3.599 3.960 0.008 0.000 0.287 37 G C 0.442 175.321 174.900 -0.035 0.000 1.055 37 G CA 0.932 45.988 45.100 -0.073 0.000 0.922 37 G HN 0.512 nan 8.290 nan 0.000 0.503 38 D N -0.549 119.825 120.400 -0.044 0.000 2.126 38 D HA -0.210 4.435 4.640 0.008 0.000 0.190 38 D C 2.741 179.072 176.300 0.053 0.000 1.001 38 D CA 2.496 56.532 54.000 0.059 0.000 0.841 38 D CB -0.453 40.433 40.800 0.142 0.000 0.949 38 D HN 0.962 nan 8.370 nan 0.000 0.446 39 C N -1.265 118.046 119.300 0.019 0.000 2.491 39 C HA 0.467 4.932 4.460 0.008 0.000 0.277 39 C C 2.051 177.049 174.990 0.013 0.000 1.455 39 C CA 0.451 59.481 59.018 0.021 0.000 1.758 39 C CB -0.936 26.809 27.740 0.007 0.000 1.745 39 C HN 0.530 nan 8.230 nan 0.000 0.558 40 G N -0.109 108.695 108.800 0.008 0.000 2.176 40 G HA2 0.245 4.210 3.960 0.008 0.000 0.253 40 G HA3 0.245 4.210 3.960 0.008 0.000 0.253 40 G C 1.072 175.971 174.900 -0.001 0.000 0.979 40 G CA 0.630 45.733 45.100 0.006 0.000 0.641 40 G HN 2.221 nan 8.290 nan 0.000 0.530 41 G N -1.198 107.597 108.800 -0.008 0.000 2.138 41 G HA2 0.134 4.099 3.960 0.008 0.000 0.193 41 G HA3 0.134 4.099 3.960 0.008 0.000 0.193 41 G C 0.865 175.761 174.900 -0.007 0.000 0.998 41 G CA 1.248 46.343 45.100 -0.009 0.000 0.668 41 G HN 2.223 nan 8.290 nan 0.000 0.516 42 S N -0.599 115.097 115.700 -0.006 0.000 2.583 42 S HA 0.604 5.079 4.470 0.008 0.000 0.239 42 S C 1.462 176.057 174.600 -0.008 0.000 0.966 42 S CA 1.078 59.276 58.200 -0.004 0.000 0.973 42 S CB 0.545 63.745 63.200 0.000 0.000 0.794 42 S HN 2.251 nan 8.310 nan 0.000 0.463 43 A N 0.178 122.989 122.820 -0.014 0.000 2.687 43 A HA -0.151 4.174 4.320 0.008 0.000 0.299 43 A C 1.009 178.583 177.584 -0.018 0.000 1.497 43 A CA 0.827 52.853 52.037 -0.019 0.000 0.751 43 A CB -2.387 16.604 19.000 -0.016 0.000 1.048 43 A HN 0.675 nan 8.150 nan 0.000 0.464 44 S N -1.870 113.821 115.700 -0.016 0.000 2.730 44 S HA 0.388 4.863 4.470 0.008 0.000 0.244 44 S C 0.500 175.094 174.600 -0.010 0.000 1.022 44 S CA 0.388 58.583 58.200 -0.008 0.000 1.014 44 S CB -0.021 63.181 63.200 0.002 0.000 0.963 44 S HN 1.835 nan 8.310 nan 0.000 0.540 45 C N -1.088 118.192 119.300 -0.032 0.000 3.311 45 C HA 0.961 5.426 4.460 0.008 0.000 0.366 45 C C 0.128 175.063 174.990 -0.092 0.000 1.694 45 C CA -0.271 58.716 59.018 -0.052 0.000 1.244 45 C CB 1.028 28.729 27.740 -0.065 0.000 2.038 45 C HN 0.159 nan 8.230 nan 0.000 0.436 46 A N -0.257 122.477 122.820 -0.144 0.000 2.568 46 A HA 0.447 4.772 4.320 0.008 0.000 0.287 46 A C 0.855 178.305 177.584 -0.224 0.000 0.967 46 A CA 0.802 52.740 52.037 -0.164 0.000 1.004 46 A CB -0.719 18.189 19.000 -0.153 0.000 1.233 46 A HN 1.634 nan 8.150 nan 0.000 0.513 47 T N -3.279 111.089 114.554 -0.310 0.000 3.188 47 T HA 0.108 4.463 4.350 0.008 0.000 0.250 47 T C 0.916 175.456 174.700 -0.266 0.000 1.077 47 T CA 0.644 62.480 62.100 -0.440 0.000 0.967 47 T CB -1.265 67.116 68.868 -0.812 0.000 1.006 47 T HN 0.950 nan 8.240 nan 0.000 0.552 48 C N -0.180 119.027 119.300 -0.154 0.000 2.976 48 C HA 0.436 4.901 4.460 0.008 0.000 0.274 48 C C 0.743 175.705 174.990 -0.047 0.000 1.487 48 C CA -1.450 57.509 59.018 -0.098 0.000 1.789 48 C CB -2.296 25.400 27.740 -0.073 0.000 2.771 48 C HN 0.693 nan 8.230 nan 0.000 0.551 49 H N 1.737 120.693 119.070 -0.190 0.000 3.034 49 H HA 0.407 4.968 4.556 0.008 0.000 0.324 49 H C -0.118 175.041 175.328 -0.282 0.000 1.015 49 H CA 1.296 57.210 56.048 -0.223 0.000 1.429 49 H CB 0.922 30.541 29.762 -0.239 0.000 1.429 49 H HN 0.604 nan 8.280 nan 0.000 0.585 50 V N 2.991 122.711 119.914 -0.323 0.000 3.188 50 V HA 0.379 4.504 4.120 0.008 0.000 0.305 50 V C -1.764 174.024 176.094 -0.510 0.000 1.232 50 V CA -1.131 60.875 62.300 -0.490 0.000 1.043 50 V CB 1.739 33.458 31.823 -0.173 0.000 1.068 50 V HN 0.671 nan 8.190 nan 0.000 0.439 51 Y N 0.706 120.930 120.300 -0.127 0.000 2.334 51 Y HA 0.694 5.250 4.550 0.011 0.000 0.336 51 Y C 0.232 176.104 175.900 -0.045 0.000 0.960 51 Y CA -1.051 57.012 58.100 -0.061 0.000 1.164 51 Y CB 1.977 40.396 38.460 -0.069 0.000 1.155 51 Y HN 0.550 nan 8.280 nan 0.000 0.478 52 V N 3.340 123.324 119.914 0.116 0.000 2.555 52 V HA -0.022 4.103 4.120 0.008 0.000 0.286 52 V C 0.314 176.456 176.094 0.082 0.000 1.044 52 V CA -0.706 61.630 62.300 0.059 0.000 1.026 52 V CB 0.801 32.660 31.823 0.060 0.000 0.981 52 V HN 0.773 nan 8.190 nan 0.000 0.480 53 N N 3.124 121.859 118.700 0.058 0.000 2.356 53 N HA -0.077 4.668 4.740 0.008 0.000 0.252 53 N C 1.065 176.667 175.510 0.152 0.000 1.241 53 N CA 0.160 53.269 53.050 0.099 0.000 0.861 53 N CB 0.607 39.160 38.487 0.110 0.000 1.075 53 N HN 0.690 nan 8.380 nan 0.000 0.461 54 E N 2.934 123.194 120.200 0.100 0.000 2.171 54 E HA -0.173 4.182 4.350 0.008 0.000 0.197 54 E C 1.411 178.049 176.600 0.063 0.000 0.997 54 E CA 1.665 58.106 56.400 0.070 0.000 0.810 54 E CB -0.280 29.440 29.700 0.034 0.000 0.738 54 E HN 0.702 nan 8.360 nan 0.000 0.467 55 A N -1.409 121.466 122.820 0.093 0.000 2.209 55 A HA -0.025 4.299 4.320 0.008 0.000 0.212 55 A C 1.198 178.637 177.584 -0.242 0.000 1.158 55 A CA 0.673 52.677 52.037 -0.055 0.000 0.742 55 A CB -0.259 18.704 19.000 -0.062 0.000 0.790 55 A HN 0.274 nan 8.150 nan 0.000 0.472 56 F N -1.097 118.843 119.950 -0.017 0.000 2.767 56 F HA 0.058 4.590 4.527 0.009 0.000 0.323 56 F C 2.363 178.156 175.800 -0.012 0.000 1.091 56 F CA 0.748 58.737 58.000 -0.018 0.000 1.192 56 F CB -0.298 38.685 39.000 -0.029 0.000 1.056 56 F HN 0.220 nan 8.300 nan 0.000 0.571 57 T N -1.618 113.019 114.554 0.139 0.000 2.737 57 T HA -0.254 4.101 4.350 0.008 0.000 0.269 57 T C 1.494 176.226 174.700 0.053 0.000 1.040 57 T CA 1.921 64.074 62.100 0.088 0.000 1.142 57 T CB -0.446 68.460 68.868 0.064 0.000 0.861 57 T HN 0.351 nan 8.240 nan 0.000 0.456 58 D N 0.844 121.258 120.400 0.023 0.000 2.354 58 D HA 0.027 4.672 4.640 0.008 0.000 0.209 58 D C 1.800 178.103 176.300 0.004 0.000 1.015 58 D CA 0.358 54.362 54.000 0.006 0.000 0.867 58 D CB -0.282 40.509 40.800 -0.015 0.000 0.933 58 D HN 0.374 nan 8.370 nan 0.000 0.520 59 K N 0.200 120.607 120.400 0.011 0.000 2.228 59 K HA 0.094 4.419 4.320 0.008 0.000 0.202 59 K C 0.406 177.038 176.600 0.053 0.000 1.051 59 K CA 0.184 56.482 56.287 0.019 0.000 0.960 59 K CB 0.619 33.126 32.500 0.012 0.000 0.743 59 K HN 0.029 nan 8.250 nan 0.000 0.458 60 V N 3.377 123.333 119.914 0.070 0.000 2.583 60 V HA 0.092 4.217 4.120 0.008 0.000 0.287 60 V C -2.208 173.907 176.094 0.034 0.000 1.051 60 V CA -1.747 60.587 62.300 0.056 0.000 1.010 60 V CB 0.783 32.641 31.823 0.058 0.000 0.988 60 V HN 0.077 nan 8.190 nan 0.000 0.478 61 P HA 0.151 nan 4.420 nan 0.000 0.264 61 P C -0.175 177.136 177.300 0.017 0.000 1.193 61 P CA 0.133 63.244 63.100 0.018 0.000 0.763 61 P CB 0.362 32.070 31.700 0.014 0.000 0.810 62 A N 3.561 126.390 122.820 0.015 0.000 2.561 62 A HA 0.362 4.687 4.320 0.008 0.000 0.234 62 A C 0.720 178.311 177.584 0.012 0.000 1.055 62 A CA 0.257 52.303 52.037 0.014 0.000 0.756 62 A CB -0.362 18.645 19.000 0.011 0.000 0.986 62 A HN 0.626 nan 8.150 nan 0.000 0.505 63 A N 2.685 125.513 122.820 0.013 0.000 2.407 63 A HA 0.482 4.807 4.320 0.008 0.000 0.248 63 A C 0.545 178.132 177.584 0.005 0.000 1.082 63 A CA 0.001 52.043 52.037 0.009 0.000 0.785 63 A CB -0.190 18.816 19.000 0.009 0.000 1.020 63 A HN 1.182 nan 8.150 nan 0.000 0.489 64 N N 0.129 118.831 118.700 0.002 0.000 2.491 64 N HA 0.288 5.033 4.740 0.008 0.000 0.279 64 N C 0.566 176.075 175.510 -0.001 0.000 1.236 64 N CA -0.147 52.904 53.050 0.001 0.000 0.982 64 N CB 0.289 38.776 38.487 0.001 0.000 1.194 64 N HN 0.580 nan 8.380 nan 0.000 0.582 65 E N 0.082 120.282 120.200 -0.001 0.000 2.097 65 E HA -0.280 4.075 4.350 0.008 0.000 0.196 65 E C 1.773 178.369 176.600 -0.006 0.000 1.000 65 E CA 1.539 57.938 56.400 -0.003 0.000 0.804 65 E CB -0.175 29.524 29.700 -0.002 0.000 0.740 65 E HN 0.616 nan 8.360 nan 0.000 0.454 66 R N 0.944 121.440 120.500 -0.006 0.000 2.094 66 R HA -0.182 4.162 4.340 0.008 0.000 0.239 66 R C 2.341 178.633 176.300 -0.014 0.000 1.137 66 R CA 2.350 58.445 56.100 -0.009 0.000 0.943 66 R CB -0.767 29.529 30.300 -0.007 0.000 0.850 66 R HN 0.430 nan 8.270 nan 0.000 0.433 67 E N -0.364 119.828 120.200 -0.013 0.000 2.038 67 E HA -0.188 4.167 4.350 0.008 0.000 0.195 67 E C 1.892 178.477 176.600 -0.025 0.000 1.000 67 E CA 1.615 58.004 56.400 -0.019 0.000 0.803 67 E CB -0.096 29.597 29.700 -0.013 0.000 0.750 67 E HN 0.309 nan 8.360 nan 0.000 0.448 68 I N 1.227 121.787 120.570 -0.016 0.000 2.194 68 I HA -0.216 3.959 4.170 0.008 0.000 0.246 68 I C 2.547 178.650 176.117 -0.024 0.000 1.093 68 I CA 1.703 62.993 61.300 -0.017 0.000 1.355 68 I CB -1.778 36.218 38.000 -0.007 0.000 1.046 68 I HN 0.318 nan 8.210 nan 0.000 0.413 69 G N 0.436 109.225 108.800 -0.020 0.000 2.421 69 G HA2 -0.235 3.730 3.960 0.008 0.000 0.216 69 G HA3 -0.235 3.730 3.960 0.008 0.000 0.216 69 G C 1.602 176.484 174.900 -0.029 0.000 1.171 69 G CA 0.467 45.555 45.100 -0.020 0.000 0.775 69 G HN 0.156 nan 8.290 nan 0.000 0.543 70 M N 0.293 119.871 119.600 -0.036 0.000 2.117 70 M HA 0.113 4.598 4.480 0.008 0.000 0.262 70 M C 2.622 178.876 176.300 -0.077 0.000 1.065 70 M CA 0.813 56.084 55.300 -0.048 0.000 1.114 70 M CB -1.195 31.376 32.600 -0.049 0.000 1.361 70 M HN 0.174 nan 8.290 nan 0.000 0.408 71 L N 0.005 121.174 121.223 -0.091 0.000 2.261 71 L HA -0.182 4.163 4.340 0.008 0.000 0.216 71 L C 2.208 179.002 176.870 -0.127 0.000 1.114 71 L CA 0.686 55.438 54.840 -0.148 0.000 0.777 71 L CB -0.581 41.401 42.059 -0.127 0.000 0.910 71 L HN 0.288 nan 8.230 nan 0.000 0.440 72 E N -0.184 119.973 120.200 -0.072 0.000 2.401 72 E HA -0.139 4.216 4.350 0.008 0.000 0.199 72 E C 1.955 178.527 176.600 -0.047 0.000 1.023 72 E CA 1.237 57.609 56.400 -0.047 0.000 0.859 72 E CB -0.014 29.670 29.700 -0.026 0.000 0.780 72 E HN 0.543 nan 8.360 nan 0.000 0.523 73 S N -0.322 115.340 115.700 -0.063 0.000 2.554 73 S HA 0.088 4.563 4.470 0.008 0.000 0.226 73 S C 0.897 175.457 174.600 -0.067 0.000 0.980 73 S CA -0.323 57.849 58.200 -0.046 0.000 0.939 73 S CB -0.497 62.686 63.200 -0.029 0.000 0.832 73 S HN 0.026 nan 8.310 nan 0.000 0.486 74 V N 1.674 121.509 119.914 -0.132 0.000 2.694 74 V HA 0.257 4.382 4.120 0.008 0.000 0.306 74 V C 1.555 177.629 176.094 -0.033 0.000 1.054 74 V CA 0.442 62.643 62.300 -0.165 0.000 1.161 74 V CB -0.189 31.362 31.823 -0.453 0.000 0.916 74 V HN 0.526 nan 8.190 nan 0.000 0.490 75 T N 1.570 116.133 114.554 0.014 0.000 2.985 75 T HA 0.308 4.663 4.350 0.008 0.000 0.266 75 T C 0.918 175.672 174.700 0.090 0.000 1.076 75 T CA 0.614 62.748 62.100 0.057 0.000 1.135 75 T CB -0.091 68.821 68.868 0.074 0.000 0.890 75 T HN 1.475 nan 8.240 nan 0.000 0.480 76 A N 1.117 124.021 122.820 0.141 0.000 2.240 76 A HA 0.492 4.817 4.320 0.008 0.000 0.292 76 A C 0.223 177.951 177.584 0.240 0.000 1.121 76 A CA -0.717 51.432 52.037 0.187 0.000 0.851 76 A CB 0.176 19.304 19.000 0.213 0.000 1.167 76 A HN 0.502 nan 8.150 nan 0.000 0.503 77 E N -0.586 119.773 120.200 0.266 0.000 2.465 77 E HA 0.133 4.488 4.350 0.008 0.000 0.260 77 E C -1.038 175.784 176.600 0.370 0.000 0.980 77 E CA -0.225 56.319 56.400 0.240 0.000 0.927 77 E CB 0.293 30.088 29.700 0.158 0.000 0.934 77 E HN 0.437 nan 8.360 nan 0.000 0.459 78 L N 5.368 126.725 121.223 0.223 0.000 2.278 78 L HA 0.275 4.620 4.340 0.008 0.000 0.287 78 L C -0.746 176.245 176.870 0.202 0.000 1.072 78 L CA 0.308 55.274 54.840 0.211 0.000 0.819 78 L CB 0.545 42.646 42.059 0.070 0.000 1.176 78 L HN 0.425 nan 8.230 nan 0.000 0.435 79 K N 5.261 125.838 120.400 0.295 0.000 2.306 79 K HA 0.510 4.835 4.320 0.008 0.000 0.236 79 K C -1.939 174.746 176.600 0.142 0.000 1.013 79 K CA -1.639 54.738 56.287 0.151 0.000 0.857 79 K CB 1.244 33.756 32.500 0.020 0.000 1.214 79 K HN 0.250 nan 8.250 nan 0.000 0.449 80 P HA -0.172 nan 4.420 nan 0.000 0.218 80 P C 0.172 177.526 177.300 0.090 0.000 1.148 80 P CA 1.274 64.414 63.100 0.066 0.000 0.822 80 P CB 0.104 31.826 31.700 0.036 0.000 0.784 81 N N -1.991 116.783 118.700 0.123 0.000 2.279 81 N HA 0.056 4.801 4.740 0.008 0.000 0.226 81 N C -0.365 175.278 175.510 0.222 0.000 1.126 81 N CA 0.028 53.163 53.050 0.143 0.000 0.846 81 N CB -0.336 38.223 38.487 0.120 0.000 1.050 81 N HN -0.132 nan 8.380 nan 0.000 0.502 82 S N 1.291 117.154 115.700 0.272 0.000 2.549 82 S HA 0.356 4.831 4.470 0.008 0.000 0.279 82 S C 0.152 174.845 174.600 0.154 0.000 1.321 82 S CA -0.342 58.046 58.200 0.313 0.000 1.054 82 S CB 0.903 64.333 63.200 0.383 0.000 0.899 82 S HN 0.249 nan 8.310 nan 0.000 0.497 83 R N 1.434 122.014 120.500 0.132 0.000 2.739 83 R HA 0.392 4.737 4.340 0.008 0.000 0.271 83 R C -1.348 174.983 176.300 0.052 0.000 1.010 83 R CA -0.755 55.383 56.100 0.062 0.000 0.897 83 R CB 0.947 31.271 30.300 0.040 0.000 1.236 83 R HN 0.523 nan 8.270 nan 0.000 0.466 84 L N 2.128 123.357 121.223 0.009 0.000 2.295 84 L HA 0.129 4.474 4.340 0.008 0.000 0.288 84 L C 1.657 178.523 176.870 -0.005 0.000 1.079 84 L CA -0.118 54.717 54.840 -0.008 0.000 0.830 84 L CB 1.251 43.293 42.059 -0.028 0.000 1.200 84 L HN 0.835 nan 8.230 nan 0.000 0.438 85 S N 0.438 116.135 115.700 -0.006 0.000 2.420 85 S HA -0.231 4.244 4.470 0.008 0.000 0.237 85 S C 1.823 176.425 174.600 0.004 0.000 1.023 85 S CA 1.115 59.316 58.200 0.003 0.000 0.991 85 S CB -0.769 62.447 63.200 0.025 0.000 0.792 85 S HN 0.894 nan 8.310 nan 0.000 0.488 86 C N 0.054 119.350 119.300 -0.006 0.000 2.472 86 C HA 0.216 4.681 4.460 0.008 0.000 0.278 86 C C 2.129 177.117 174.990 -0.003 0.000 1.447 86 C CA -0.097 58.918 59.018 -0.005 0.000 1.773 86 C CB -1.177 26.555 27.740 -0.014 0.000 1.793 86 C HN 0.433 nan 8.230 nan 0.000 0.544 87 Q N 0.705 120.503 119.800 -0.003 0.000 2.319 87 Q HA 0.422 4.767 4.340 0.008 0.000 0.202 87 Q C 0.352 176.354 176.000 0.002 0.000 0.896 87 Q CA 0.312 56.115 55.803 -0.001 0.000 0.942 87 Q CB 0.341 29.077 28.738 -0.003 0.000 1.083 87 Q HN 0.751 nan 8.270 nan 0.000 0.510 88 I N 2.149 122.720 120.570 0.002 0.000 2.307 88 I HA 0.200 4.375 4.170 0.008 0.000 0.289 88 I C -0.352 175.766 176.117 0.002 0.000 1.021 88 I CA -0.664 60.637 61.300 0.001 0.000 1.224 88 I CB 0.916 38.912 38.000 -0.007 0.000 1.376 88 I HN -0.180 nan 8.210 nan 0.000 0.470 89 I N 6.601 127.174 120.570 0.005 0.000 2.342 89 I HA 0.203 4.378 4.170 0.008 0.000 0.291 89 I C 0.360 176.480 176.117 0.004 0.000 1.010 89 I CA -0.728 60.575 61.300 0.005 0.000 1.308 89 I CB 1.110 39.114 38.000 0.007 0.000 1.400 89 I HN 0.587 nan 8.210 nan 0.000 0.488 90 M N 7.429 127.029 119.600 0.001 0.000 2.248 90 M HA 0.236 4.721 4.480 0.008 0.000 0.345 90 M C 0.117 176.420 176.300 0.006 0.000 1.243 90 M CA 0.638 55.937 55.300 -0.003 0.000 1.090 90 M CB 0.093 32.690 32.600 -0.005 0.000 1.683 90 M HN 0.839 nan 8.290 nan 0.000 0.450 91 T N 2.450 117.010 114.554 0.011 0.000 2.792 91 T HA 0.609 4.964 4.350 0.008 0.000 0.303 91 T C -2.595 172.119 174.700 0.023 0.000 1.310 91 T CA -1.346 60.764 62.100 0.016 0.000 1.007 91 T CB 1.303 70.183 68.868 0.019 0.000 1.335 91 T HN 0.405 nan 8.240 nan 0.000 0.504 92 P HA -0.078 nan 4.420 nan 0.000 0.216 92 P C 1.357 178.683 177.300 0.043 0.000 1.150 92 P CA 1.159 64.275 63.100 0.027 0.000 0.843 92 P CB 0.123 31.834 31.700 0.019 0.000 0.787 93 E N -0.170 120.055 120.200 0.042 0.000 2.204 93 E HA -0.133 4.222 4.350 0.008 0.000 0.195 93 E C 1.330 177.997 176.600 0.111 0.000 0.990 93 E CA 1.056 57.489 56.400 0.053 0.000 0.821 93 E CB -0.986 28.735 29.700 0.036 0.000 0.750 93 E HN 0.205 nan 8.360 nan 0.000 0.477 94 L N 0.704 121.996 121.223 0.116 0.000 2.653 94 L HA 0.205 4.550 4.340 0.008 0.000 0.231 94 L C 0.300 177.242 176.870 0.120 0.000 1.153 94 L CA -0.344 54.599 54.840 0.172 0.000 0.933 94 L CB -0.204 41.897 42.059 0.070 0.000 1.175 94 L HN 0.028 nan 8.230 nan 0.000 0.473 95 D N 1.079 121.550 120.400 0.118 0.000 2.472 95 D HA 0.244 4.889 4.640 0.008 0.000 0.248 95 D C 1.276 177.641 176.300 0.109 0.000 1.174 95 D CA 1.478 55.518 54.000 0.067 0.000 0.883 95 D CB 0.680 41.517 40.800 0.060 0.000 1.149 95 D HN 0.325 nan 8.370 nan 0.000 0.488 96 G N 3.542 112.316 108.800 -0.043 0.000 2.175 96 G HA2 -0.274 3.691 3.960 0.008 0.000 0.244 96 G HA3 -0.274 3.691 3.960 0.008 0.000 0.244 96 G C 0.612 175.186 174.900 -0.543 0.000 0.982 96 G CA -0.069 44.978 45.100 -0.089 0.000 0.641 96 G HN 0.692 nan 8.290 nan 0.000 0.527 97 I N 1.431 121.465 120.570 -0.893 0.000 2.752 97 I HA 0.333 4.508 4.170 0.008 0.000 0.289 97 I C 0.334 175.924 176.117 -0.879 0.000 1.197 97 I CA -0.016 60.346 61.300 -1.563 0.000 1.432 97 I CB 0.624 38.137 38.000 -0.812 0.000 1.359 97 I HN -0.039 nan 8.210 nan 0.000 0.571 98 V N 8.051 127.498 119.914 -0.778 0.000 2.459 98 V HA 0.416 4.541 4.120 0.008 0.000 0.295 98 V C -0.343 175.584 176.094 -0.280 0.000 1.029 98 V CA -0.505 61.560 62.300 -0.392 0.000 0.874 98 V CB 1.596 33.292 31.823 -0.211 0.000 0.985 98 V HN 0.587 nan 8.190 nan 0.000 0.438 99 V N 0.805 120.563 119.914 -0.260 0.000 2.577 99 V HA 0.646 4.771 4.120 0.008 0.000 0.303 99 V C -0.751 175.299 176.094 -0.072 0.000 1.042 99 V CA -0.697 61.508 62.300 -0.158 0.000 0.872 99 V CB 1.959 33.662 31.823 -0.201 0.000 0.998 99 V HN 0.734 nan 8.190 nan 0.000 0.423 100 D N 3.448 123.854 120.400 0.010 0.000 2.225 100 D HA 0.475 5.120 4.640 0.008 0.000 0.248 100 D C -0.347 175.980 176.300 0.045 0.000 1.096 100 D CA -0.013 54.023 54.000 0.061 0.000 0.863 100 D CB 2.435 43.307 40.800 0.120 0.000 1.156 100 D HN 0.541 nan 8.370 nan 0.000 0.450 101 V N 4.943 124.867 119.914 0.018 0.000 2.439 101 V HA 0.244 4.369 4.120 0.008 0.000 0.282 101 V C -1.724 174.376 176.094 0.010 0.000 1.039 101 V CA -1.465 60.795 62.300 -0.066 0.000 0.913 101 V CB 1.392 33.183 31.823 -0.055 0.000 0.983 101 V HN 0.431 nan 8.190 nan 0.000 0.460 102 P HA 0.073 nan 4.420 nan 0.000 0.271 102 P C 0.055 177.399 177.300 0.073 0.000 1.244 102 P CA -0.080 63.064 63.100 0.073 0.000 0.793 102 P CB 0.756 32.371 31.700 -0.143 0.000 0.984 103 D N 0.100 120.517 120.400 0.029 0.000 2.363 103 D HA -0.072 4.573 4.640 0.008 0.000 0.220 103 D C 0.539 176.813 176.300 -0.043 0.000 0.994 103 D CA 0.634 54.550 54.000 -0.139 0.000 0.890 103 D CB 0.198 40.672 40.800 -0.544 0.000 0.906 103 D HN 0.526 nan 8.370 nan 0.000 0.530 104 R N -1.799 118.699 120.500 -0.004 0.000 2.643 104 R HA 0.357 4.702 4.340 0.008 0.000 0.269 104 R C -0.288 176.011 176.300 -0.001 0.000 1.037 104 R CA -0.785 55.331 56.100 0.027 0.000 0.894 104 R CB 0.993 31.323 30.300 0.051 0.000 1.238 104 R HN -0.302 nan 8.270 nan 0.000 0.459 105 Q N 0.520 120.290 119.800 -0.050 0.000 2.369 105 Q HA 0.187 4.532 4.340 0.008 0.000 0.254 105 Q C -0.339 175.495 176.000 -0.277 0.000 0.858 105 Q CA 0.756 56.425 55.803 -0.222 0.000 0.961 105 Q CB 0.616 29.104 28.738 -0.417 0.000 1.119 105 Q HN 0.567 nan 8.270 nan 0.000 0.538 106 W N 0.000 121.315 121.300 0.024 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.355 57.345 0.017 0.000 1.226 106 W CB 0.000 29.468 29.460 0.013 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535