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 2aq3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 A N 1.060 123.877 122.820 -0.006 0.000 2.577 3 A HA 0.595 4.793 4.320 -0.204 0.000 0.280 3 A C 0.058 177.633 177.584 -0.016 0.000 1.331 3 A CA 0.252 52.245 52.037 -0.073 0.000 0.935 3 A CB -0.211 18.664 19.000 -0.209 0.000 1.082 3 A HN 1.569 nan 8.150 nan 0.000 0.525 4 V N -0.228 119.710 119.914 0.040 0.000 2.818 4 V HA 0.266 4.264 4.120 -0.204 0.000 0.283 4 V C -0.788 175.346 176.094 0.066 0.000 1.366 4 V CA -0.621 61.715 62.300 0.061 0.000 0.934 4 V CB 1.264 33.146 31.823 0.097 0.000 1.100 4 V HN 0.246 nan 8.190 nan 0.000 0.447 5 T N 4.243 118.828 114.554 0.052 0.000 2.856 5 T HA 0.659 4.886 4.350 -0.204 0.000 0.283 5 T C -0.659 174.081 174.700 0.066 0.000 1.008 5 T CA -0.640 61.495 62.100 0.058 0.000 0.997 5 T CB 2.046 70.942 68.868 0.048 0.000 0.992 5 T HN 0.679 nan 8.240 nan 0.000 0.454 6 Q N 1.910 121.757 119.800 0.078 0.000 2.490 6 Q HA 0.402 4.620 4.340 -0.204 0.000 0.255 6 Q C -0.837 175.229 176.000 0.111 0.000 0.997 6 Q CA -0.628 55.242 55.803 0.111 0.000 0.709 6 Q CB 1.432 30.239 28.738 0.115 0.000 1.255 6 Q HN 0.764 nan 8.270 nan 0.000 0.486 7 S N 2.046 117.811 115.700 0.108 0.000 2.499 7 S HA 0.655 5.003 4.470 -0.204 0.000 0.279 7 S C -2.227 172.419 174.600 0.076 0.000 1.219 7 S CA -1.288 56.961 58.200 0.081 0.000 1.062 7 S CB 0.879 64.114 63.200 0.057 0.000 0.978 7 S HN 0.305 nan 8.310 nan 0.000 0.489 8 P HA 0.482 nan 4.420 nan 0.000 0.284 8 P C 0.280 177.616 177.300 0.060 0.000 1.287 8 P CA -0.937 62.192 63.100 0.049 0.000 0.824 8 P CB 0.904 32.624 31.700 0.033 0.000 1.180 9 R N -0.484 120.046 120.500 0.050 0.000 2.200 9 R HA 0.166 4.384 4.340 -0.204 0.000 0.208 9 R C 0.283 176.607 176.300 0.040 0.000 1.033 9 R CA 0.677 56.805 56.100 0.047 0.000 1.000 9 R CB -0.244 30.081 30.300 0.042 0.000 0.906 9 R HN 0.505 nan 8.270 nan 0.000 0.462 10 N N 1.108 119.831 118.700 0.037 0.000 2.533 10 N HA 0.110 4.728 4.740 -0.204 0.000 0.289 10 N C -1.616 173.913 175.510 0.033 0.000 1.103 10 N CA -0.254 52.816 53.050 0.034 0.000 0.877 10 N CB 1.960 40.463 38.487 0.027 0.000 1.419 10 N HN -0.189 nan 8.380 nan 0.000 0.517 11 K N 1.841 122.264 120.400 0.039 0.000 2.270 11 K HA 0.528 4.726 4.320 -0.204 0.000 0.255 11 K C -1.278 175.341 176.600 0.032 0.000 0.936 11 K CA -0.556 55.750 56.287 0.031 0.000 0.809 11 K CB 1.554 34.071 32.500 0.028 0.000 1.131 11 K HN 0.123 nan 8.250 nan 0.000 0.427 12 V N 3.203 123.130 119.914 0.022 0.000 2.409 12 V HA 0.839 4.836 4.120 -0.204 0.000 0.291 12 V C -0.341 175.761 176.094 0.014 0.000 1.020 12 V CA -0.734 61.578 62.300 0.020 0.000 0.848 12 V CB 0.993 32.826 31.823 0.016 0.000 0.990 12 V HN 0.908 nan 8.190 nan 0.000 0.430 13 A N 4.360 127.189 122.820 0.015 0.000 2.435 13 A HA 0.960 5.158 4.320 -0.204 0.000 0.296 13 A C -1.007 176.579 177.584 0.004 0.000 1.147 13 A CA -0.693 51.348 52.037 0.006 0.000 0.775 13 A CB 2.041 21.041 19.000 0.001 0.000 1.340 13 A HN 0.578 nan 8.150 nan 0.000 0.427 14 V N 0.682 120.594 119.914 -0.003 0.000 2.435 14 V HA 0.340 4.338 4.120 -0.204 0.000 0.290 14 V C 0.529 176.617 176.094 -0.010 0.000 1.030 14 V CA -0.449 61.848 62.300 -0.005 0.000 0.881 14 V CB 1.543 33.363 31.823 -0.006 0.000 0.983 14 V HN 0.936 nan 8.190 nan 0.000 0.445 15 T N 4.461 119.010 114.554 -0.008 0.000 2.542 15 T HA 0.258 4.486 4.350 -0.204 0.000 0.246 15 T C 1.010 175.699 174.700 -0.018 0.000 1.052 15 T CA 1.749 63.842 62.100 -0.013 0.000 1.251 15 T CB -0.596 68.267 68.868 -0.009 0.000 1.031 15 T HN 1.462 nan 8.240 nan 0.000 0.498 16 G N 3.200 111.984 108.800 -0.026 0.000 2.151 16 G HA2 -0.128 3.710 3.960 -0.204 0.000 0.140 16 G HA3 -0.128 3.710 3.960 -0.204 0.000 0.140 16 G C -0.264 174.616 174.900 -0.033 0.000 1.020 16 G CA -0.380 44.702 45.100 -0.030 0.000 0.688 16 G HN 0.661 nan 8.290 nan 0.000 0.500 17 E N 0.550 120.729 120.200 -0.035 0.000 2.199 17 E HA 0.429 4.657 4.350 -0.204 0.000 0.269 17 E C -0.276 176.297 176.600 -0.045 0.000 0.899 17 E CA -0.849 55.530 56.400 -0.034 0.000 0.772 17 E CB 1.134 30.817 29.700 -0.028 0.000 1.155 17 E HN 0.112 nan 8.360 nan 0.000 0.408 18 K N 3.173 123.545 120.400 -0.047 0.000 2.249 18 K HA 0.266 4.463 4.320 -0.204 0.000 0.280 18 K C -1.280 175.281 176.600 -0.064 0.000 1.033 18 K CA -0.248 56.004 56.287 -0.059 0.000 0.946 18 K CB 0.846 33.313 32.500 -0.055 0.000 1.005 18 K HN 0.246 nan 8.250 nan 0.000 0.469 19 V N 3.306 123.170 119.914 -0.083 0.000 2.577 19 V HA 0.266 4.264 4.120 -0.204 0.000 0.303 19 V C -0.502 175.512 176.094 -0.132 0.000 1.042 19 V CA -0.871 61.374 62.300 -0.091 0.000 0.872 19 V CB 2.038 33.808 31.823 -0.088 0.000 0.998 19 V HN 0.839 nan 8.190 nan 0.000 0.423 20 T N 6.160 120.636 114.554 -0.130 0.000 2.823 20 T HA 0.734 4.962 4.350 -0.204 0.000 0.279 20 T C -0.515 174.063 174.700 -0.203 0.000 0.998 20 T CA -0.385 61.612 62.100 -0.173 0.000 0.994 20 T CB 1.115 69.909 68.868 -0.123 0.000 0.960 20 T HN 0.431 nan 8.240 nan 0.000 0.448 21 L N 2.427 123.452 121.223 -0.329 0.000 2.343 21 L HA 0.484 4.702 4.340 -0.204 0.000 0.278 21 L C 0.263 177.087 176.870 -0.076 0.000 0.996 21 L CA -0.898 53.786 54.840 -0.260 0.000 0.831 21 L CB 1.546 43.311 42.059 -0.490 0.000 1.232 21 L HN 0.554 nan 8.230 nan 0.000 0.413 22 S N 1.395 117.149 115.700 0.089 0.000 2.592 22 S HA 0.368 4.716 4.470 -0.204 0.000 0.271 22 S C -0.153 174.654 174.600 0.345 0.000 1.326 22 S CA -0.619 57.695 58.200 0.190 0.000 1.024 22 S CB 1.380 64.646 63.200 0.109 0.000 0.921 22 S HN 0.790 nan 8.310 nan 0.000 0.527 23 c N 3.294 122.067 118.600 0.288 0.000 2.432 23 c HA 0.640 5.088 4.570 -0.204 0.000 0.334 23 c C -1.134 173.029 174.090 0.121 0.000 1.155 23 c CA -0.729 55.696 56.329 0.160 0.000 1.335 23 c CB 0.011 42.519 42.510 -0.004 0.000 1.964 23 c HN 0.798 nan 8.230 nan 0.000 0.444 24 Q N 3.152 123.002 119.800 0.083 0.000 2.230 24 Q HA 0.628 4.846 4.340 -0.204 0.000 0.248 24 Q C -0.358 175.667 176.000 0.040 0.000 0.915 24 Q CA 0.230 56.070 55.803 0.061 0.000 0.900 24 Q CB 1.346 30.110 28.738 0.045 0.000 1.229 24 Q HN 0.902 nan 8.270 nan 0.000 0.439 25 Q N -0.599 119.216 119.800 0.025 0.000 2.397 25 Q HA 0.736 4.954 4.340 -0.204 0.000 0.275 25 Q C -1.115 174.858 176.000 -0.043 0.000 1.090 25 Q CA -0.756 55.046 55.803 -0.001 0.000 0.809 25 Q CB 1.951 30.700 28.738 0.018 0.000 1.362 25 Q HN 0.456 nan 8.270 nan 0.000 0.431 26 T N 2.343 116.841 114.554 -0.093 0.000 2.859 26 T HA 0.436 4.664 4.350 -0.204 0.000 0.281 26 T C -0.164 174.395 174.700 -0.235 0.000 1.005 26 T CA -0.004 62.023 62.100 -0.122 0.000 1.025 26 T CB 0.409 69.221 68.868 -0.094 0.000 0.977 26 T HN 1.001 nan 8.240 nan 0.000 0.458 27 N N 1.890 120.454 118.700 -0.227 0.000 2.951 27 N HA -0.155 4.462 4.740 -0.204 0.000 0.175 27 N C 0.322 175.654 175.510 -0.296 0.000 1.057 27 N CA 0.505 53.338 53.050 -0.362 0.000 1.074 27 N CB -1.075 36.951 38.487 -0.768 0.000 0.982 27 N HN 0.842 nan 8.380 nan 0.000 0.550 28 N N -0.518 118.085 118.700 -0.162 0.000 2.708 28 N HA -0.243 4.375 4.740 -0.204 0.000 0.251 28 N C -0.838 174.677 175.510 0.009 0.000 1.123 28 N CA 0.812 53.825 53.050 -0.063 0.000 0.739 28 N CB -1.135 37.325 38.487 -0.045 0.000 1.113 28 N HN 0.563 nan 8.380 nan 0.000 0.561 29 H N 0.034 119.092 119.070 -0.021 0.000 2.929 29 H HA -0.015 4.419 4.556 -0.203 0.000 0.358 29 H C 1.354 176.685 175.328 0.004 0.000 1.111 29 H CA 0.403 56.451 56.048 0.000 0.000 1.409 29 H CB 0.641 30.407 29.762 0.006 0.000 1.373 29 H HN 0.287 nan 8.280 nan 0.000 0.610 30 N N 1.564 120.347 118.700 0.139 0.000 2.119 30 N HA -0.126 4.492 4.740 -0.204 0.000 0.190 30 N C -0.308 175.207 175.510 0.009 0.000 1.068 30 N CA 0.327 53.417 53.050 0.067 0.000 0.872 30 N CB -0.073 38.457 38.487 0.072 0.000 1.053 30 N HN 0.532 nan 8.380 nan 0.000 0.447 31 N N 1.117 119.811 118.700 -0.008 0.000 2.293 31 N HA 0.006 4.624 4.740 -0.204 0.000 0.253 31 N C -0.803 174.553 175.510 -0.258 0.000 1.248 31 N CA 0.874 53.805 53.050 -0.198 0.000 0.845 31 N CB 0.247 38.667 38.487 -0.112 0.000 1.073 31 N HN 0.278 nan 8.380 nan 0.000 0.464 32 M N 1.696 120.919 119.600 -0.628 0.000 2.591 32 M HA 0.490 4.848 4.480 -0.204 0.000 0.306 32 M C -1.374 174.463 176.300 -0.771 0.000 1.190 32 M CA -0.809 54.200 55.300 -0.485 0.000 0.889 32 M CB 1.783 34.164 32.600 -0.365 0.000 1.728 32 M HN 0.383 nan 8.290 nan 0.000 0.458 33 Y N -0.760 119.471 120.300 -0.114 0.000 2.534 33 Y HA 0.573 5.001 4.550 -0.204 0.000 0.345 33 Y C -1.517 174.314 175.900 -0.115 0.000 1.031 33 Y CA -1.460 56.557 58.100 -0.139 0.000 1.022 33 Y CB 1.198 39.419 38.460 -0.398 0.000 1.292 33 Y HN 0.683 nan 8.280 nan 0.000 0.459 34 W N 2.100 123.429 121.300 0.047 0.000 2.839 34 W HA 0.684 5.219 4.660 -0.209 0.000 0.334 34 W C -1.683 174.782 176.519 -0.090 0.000 1.064 34 W CA -0.607 56.774 57.345 0.060 0.000 1.236 34 W CB 1.640 31.095 29.460 -0.009 0.000 1.405 34 W HN 0.429 nan 8.180 nan 0.000 0.478 35 Y N 2.131 122.732 120.300 0.501 0.000 2.545 35 Y HA 0.537 4.964 4.550 -0.205 0.000 0.348 35 Y C 0.021 176.163 175.900 0.405 0.000 1.002 35 Y CA -1.571 56.748 58.100 0.366 0.000 1.039 35 Y CB 1.956 40.637 38.460 0.368 0.000 1.271 35 Y HN 0.301 nan 8.280 nan 0.000 0.467 36 R N 1.098 121.848 120.500 0.417 0.000 2.387 36 R HA 0.453 4.671 4.340 -0.204 0.000 0.314 36 R C -1.037 175.386 176.300 0.204 0.000 0.958 36 R CA -1.065 55.187 56.100 0.254 0.000 0.846 36 R CB 1.542 31.896 30.300 0.091 0.000 1.147 36 R HN 0.680 nan 8.270 nan 0.000 0.447 37 Q N 2.817 122.745 119.800 0.214 0.000 2.431 37 Q HA 0.086 4.303 4.340 -0.204 0.000 0.234 37 Q C -1.241 174.816 176.000 0.095 0.000 1.203 37 Q CA 0.120 56.038 55.803 0.192 0.000 0.902 37 Q CB 0.552 29.490 28.738 0.334 0.000 1.455 37 Q HN 0.491 nan 8.270 nan 0.000 0.515 38 D N 2.673 123.137 120.400 0.107 0.000 2.198 38 D HA 0.166 4.683 4.640 -0.204 0.000 0.245 38 D C -0.427 175.933 176.300 0.100 0.000 1.079 38 D CA -0.133 53.929 54.000 0.103 0.000 0.854 38 D CB 1.380 42.258 40.800 0.131 0.000 1.148 38 D HN 0.655 nan 8.370 nan 0.000 0.456 39 T N -0.831 113.753 114.554 0.051 0.000 2.901 39 T HA 0.469 4.697 4.350 -0.204 0.000 0.301 39 T C 1.223 175.913 174.700 -0.017 0.000 1.012 39 T CA 0.168 62.273 62.100 0.010 0.000 1.135 39 T CB 1.274 70.138 68.868 -0.007 0.000 0.936 39 T HN 0.579 nan 8.240 nan 0.000 0.539 40 G N 2.016 110.770 108.800 -0.077 0.000 2.254 40 G HA2 -0.194 3.644 3.960 -0.204 0.000 0.225 40 G HA3 -0.194 3.644 3.960 -0.204 0.000 0.225 40 G C 0.489 175.159 174.900 -0.383 0.000 1.003 40 G CA 0.220 45.194 45.100 -0.209 0.000 0.622 40 G HN 0.824 nan 8.290 nan 0.000 0.507 41 H N 0.135 119.203 119.070 -0.003 0.000 3.182 41 H HA 0.385 4.943 4.556 0.004 0.000 0.254 41 H C 1.893 177.218 175.328 -0.005 0.000 1.197 41 H CA 0.795 56.847 56.048 0.007 0.000 1.061 41 H CB 0.421 30.200 29.762 0.028 0.000 1.722 41 H HN 1.152 nan 8.280 nan 0.000 0.662 42 G N 1.822 110.646 108.800 0.040 0.000 2.692 42 G HA2 -0.340 3.498 3.960 -0.204 0.000 0.339 42 G HA3 -0.340 3.498 3.960 -0.204 0.000 0.339 42 G C -0.289 174.606 174.900 -0.007 0.000 1.226 42 G CA 0.670 45.754 45.100 -0.028 0.000 0.979 42 G HN 0.215 nan 8.290 nan 0.000 0.549 43 L N 0.580 121.805 121.223 0.003 0.000 2.441 43 L HA 0.657 4.875 4.340 -0.204 0.000 0.270 43 L C 0.408 177.375 176.870 0.161 0.000 0.973 43 L CA -0.523 54.344 54.840 0.045 0.000 0.842 43 L CB 1.751 43.700 42.059 -0.184 0.000 1.239 43 L HN 0.668 nan 8.230 nan 0.000 0.406 44 R N 1.861 122.486 120.500 0.208 0.000 2.549 44 R HA 0.735 4.953 4.340 -0.204 0.000 0.267 44 R C -1.126 175.373 176.300 0.332 0.000 1.045 44 R CA -0.822 55.399 56.100 0.202 0.000 1.115 44 R CB 1.508 31.852 30.300 0.074 0.000 1.121 44 R HN 0.438 nan 8.270 nan 0.000 0.543 45 L N 2.061 123.426 121.223 0.236 0.000 2.346 45 L HA 0.387 4.605 4.340 -0.204 0.000 0.276 45 L C -0.208 176.684 176.870 0.036 0.000 1.006 45 L CA 0.154 55.060 54.840 0.111 0.000 0.817 45 L CB 1.596 43.680 42.059 0.042 0.000 1.272 45 L HN 0.727 nan 8.230 nan 0.000 0.421 46 I N 2.128 122.677 120.570 -0.036 0.000 2.962 46 I HA 0.190 4.238 4.170 -0.204 0.000 0.246 46 I C -0.174 175.775 176.117 -0.280 0.000 1.091 46 I CA -0.140 61.043 61.300 -0.196 0.000 1.469 46 I CB 0.218 38.011 38.000 -0.345 0.000 1.324 46 I HN 0.489 nan 8.210 nan 0.000 0.461 47 H N -0.092 119.050 119.070 0.120 0.000 2.856 47 H HA 0.366 4.803 4.556 -0.199 0.000 0.355 47 H C -1.398 174.118 175.328 0.314 0.000 1.079 47 H CA -0.686 55.461 56.048 0.165 0.000 1.240 47 H CB 1.589 31.427 29.762 0.126 0.000 1.701 47 H HN 0.013 nan 8.280 nan 0.000 0.527 48 Y N 0.059 120.411 120.300 0.087 0.000 2.699 48 Y HA 0.746 5.173 4.550 -0.204 0.000 0.326 48 Y C 0.012 175.622 175.900 -0.483 0.000 1.141 48 Y CA -1.327 56.607 58.100 -0.276 0.000 1.246 48 Y CB 1.091 39.247 38.460 -0.507 0.000 1.426 48 Y HN 0.470 nan 8.280 nan 0.000 0.559 49 S N -0.928 114.325 115.700 -0.745 0.000 2.537 49 S HA 0.419 4.767 4.470 -0.204 0.000 0.270 49 S C -1.696 172.554 174.600 -0.585 0.000 1.142 49 S CA -0.773 56.999 58.200 -0.713 0.000 0.870 49 S CB 0.411 63.072 63.200 -0.899 0.000 1.112 49 S HN 0.652 nan 8.310 nan 0.000 0.466 50 Y N 2.375 122.542 120.300 -0.221 0.000 2.571 50 Y HA 0.587 5.016 4.550 -0.202 0.000 0.275 50 Y C 1.301 177.130 175.900 -0.120 0.000 1.179 50 Y CA 0.130 58.144 58.100 -0.143 0.000 1.242 50 Y CB 0.680 39.102 38.460 -0.064 0.000 1.126 50 Y HN 1.003 nan 8.280 nan 0.000 0.524 51 G N -0.392 108.400 108.800 -0.014 0.000 2.338 51 G HA2 0.486 4.324 3.960 -0.204 0.000 0.295 51 G HA3 0.486 4.324 3.960 -0.204 0.000 0.295 51 G C -1.515 173.364 174.900 -0.034 0.000 1.461 51 G CA -0.618 44.481 45.100 -0.002 0.000 0.817 51 G HN 0.193 nan 8.290 nan 0.000 0.556 52 A N -0.537 122.276 122.820 -0.011 0.000 2.477 52 A HA 0.620 4.817 4.320 -0.204 0.000 0.246 52 A C 1.759 179.344 177.584 0.001 0.000 1.078 52 A CA 1.678 53.715 52.037 0.000 0.000 0.770 52 A CB -0.010 18.996 19.000 0.009 0.000 1.011 52 A HN 2.886 nan 8.150 nan 0.000 0.494 53 G N 1.015 109.822 108.800 0.011 0.000 2.396 53 G HA2 -0.260 3.578 3.960 -0.204 0.000 0.242 53 G HA3 -0.260 3.578 3.960 -0.204 0.000 0.242 53 G C 0.927 175.822 174.900 -0.008 0.000 1.069 53 G CA 1.140 46.242 45.100 0.004 0.000 0.633 53 G HN 2.024 nan 8.290 nan 0.000 0.517 54 S N 0.047 115.733 115.700 -0.023 0.000 2.652 54 S HA 0.759 5.107 4.470 -0.204 0.000 0.270 54 S C 0.025 174.571 174.600 -0.089 0.000 1.243 54 S CA 1.456 59.636 58.200 -0.033 0.000 0.999 54 S CB 1.808 65.025 63.200 0.028 0.000 0.973 54 S HN 2.110 nan 8.310 nan 0.000 0.544 55 T N 0.433 114.908 114.554 -0.131 0.000 3.033 55 T HA 0.521 4.749 4.350 -0.204 0.000 0.362 55 T C -1.859 172.678 174.700 -0.272 0.000 1.723 55 T CA -0.709 61.276 62.100 -0.192 0.000 1.110 55 T CB 1.352 70.207 68.868 -0.023 0.000 1.515 55 T HN 0.658 nan 8.240 nan 0.000 0.484 56 E N 1.050 120.988 120.200 -0.436 0.000 2.352 56 E HA 0.462 4.690 4.350 -0.204 0.000 0.280 56 E C -1.210 175.196 176.600 -0.324 0.000 0.930 56 E CA -0.861 55.217 56.400 -0.537 0.000 0.765 56 E CB 1.887 30.889 29.700 -1.164 0.000 1.219 56 E HN 0.675 nan 8.360 nan 0.000 0.434 57 K N 1.584 121.974 120.400 -0.016 0.000 2.276 57 K HA 0.448 4.646 4.320 -0.204 0.000 0.283 57 K C 0.545 177.286 176.600 0.234 0.000 1.044 57 K CA -0.270 56.187 56.287 0.282 0.000 0.944 57 K CB 1.399 34.022 32.500 0.205 0.000 1.012 57 K HN 0.614 nan 8.250 nan 0.000 0.472 58 G N 2.225 111.170 108.800 0.241 0.000 2.803 58 G HA2 -0.071 3.767 3.960 -0.204 0.000 0.177 58 G HA3 -0.071 3.767 3.960 -0.204 0.000 0.177 58 G C 0.021 174.997 174.900 0.126 0.000 1.629 58 G CA 0.059 45.297 45.100 0.230 0.000 1.077 58 G HN 0.611 nan 8.290 nan 0.000 0.556 59 D N -0.764 119.688 120.400 0.087 0.000 2.338 59 D HA 0.080 4.597 4.640 -0.204 0.000 0.208 59 D C 1.140 177.471 176.300 0.052 0.000 0.997 59 D CA 0.442 54.486 54.000 0.073 0.000 0.880 59 D CB 0.243 41.083 40.800 0.066 0.000 0.980 59 D HN 0.338 nan 8.370 nan 0.000 0.509 60 I N -2.414 118.178 120.570 0.036 0.000 2.976 60 I HA 0.377 4.424 4.170 -0.204 0.000 0.328 60 I C -2.174 173.975 176.117 0.053 0.000 1.396 60 I CA -1.478 59.849 61.300 0.046 0.000 0.869 60 I CB 1.202 39.236 38.000 0.057 0.000 2.156 60 I HN -0.243 nan 8.210 nan 0.000 0.595 61 P HA 0.007 nan 4.420 nan 0.000 0.227 61 P C -0.085 177.308 177.300 0.155 0.000 1.161 61 P CA 0.516 63.557 63.100 -0.098 0.000 0.788 61 P CB 0.141 31.800 31.700 -0.068 0.000 0.822 62 D N 1.231 121.697 120.400 0.110 0.000 2.525 62 D HA 0.257 4.775 4.640 -0.204 0.000 0.235 62 D C 1.348 177.582 176.300 -0.110 0.000 1.137 62 D CA 1.866 55.887 54.000 0.034 0.000 0.868 62 D CB 0.154 40.961 40.800 0.013 0.000 1.180 62 D HN 0.246 nan 8.370 nan 0.000 0.465 66 K N 1.329 121.831 120.400 0.170 0.000 2.450 66 K HA 0.998 5.196 4.320 -0.204 0.000 0.248 66 K C -0.858 175.705 176.600 -0.062 0.000 1.056 66 K CA -0.958 55.327 56.287 -0.004 0.000 0.974 66 K CB 1.987 34.449 32.500 -0.064 0.000 1.334 66 K HN 0.700 nan 8.250 nan 0.000 0.516 67 A N 0.004 122.714 122.820 -0.183 0.000 2.586 67 A HA 0.589 4.787 4.320 -0.204 0.000 0.290 67 A C -1.663 175.855 177.584 -0.111 0.000 1.086 67 A CA -0.539 51.377 52.037 -0.203 0.000 0.665 67 A CB 1.728 20.643 19.000 -0.140 0.000 1.279 67 A HN 0.480 nan 8.150 nan 0.000 0.423 68 S N 0.580 116.233 115.700 -0.078 0.000 2.550 68 S HA 0.451 4.799 4.470 -0.204 0.000 0.274 68 S C -1.381 173.398 174.600 0.297 0.000 1.110 68 S CA -0.601 57.657 58.200 0.098 0.000 1.013 68 S CB 0.998 64.193 63.200 -0.008 0.000 1.152 68 S HN 0.717 nan 8.310 nan 0.000 0.450 69 R N 4.719 125.421 120.500 0.336 0.000 2.608 69 R HA 0.331 4.548 4.340 -0.204 0.000 0.277 69 R C -1.887 174.487 176.300 0.123 0.000 1.341 69 R CA -2.208 54.051 56.100 0.265 0.000 1.199 69 R CB 0.371 30.730 30.300 0.097 0.000 1.156 69 R HN 0.572 nan 8.270 nan 0.000 0.558 70 P HA -0.053 nan 4.420 nan 0.000 0.221 70 P C -0.364 176.965 177.300 0.048 0.000 1.150 70 P CA 0.861 63.996 63.100 0.059 0.000 0.800 70 P CB 0.465 32.194 31.700 0.047 0.000 0.787 71 S N -2.476 113.258 115.700 0.058 0.000 2.607 71 S HA 0.338 4.686 4.470 -0.204 0.000 0.273 71 S C 0.610 175.234 174.600 0.040 0.000 1.148 71 S CA -0.700 57.525 58.200 0.041 0.000 0.833 71 S CB 1.760 64.982 63.200 0.037 0.000 1.130 71 S HN -0.216 nan 8.310 nan 0.000 0.470 72 Q N 0.505 120.320 119.800 0.025 0.000 2.226 72 Q HA -0.094 4.124 4.340 -0.204 0.000 0.204 72 Q C 1.232 177.249 176.000 0.028 0.000 0.975 72 Q CA 2.122 57.936 55.803 0.019 0.000 0.866 72 Q CB -0.226 28.519 28.738 0.012 0.000 0.915 72 Q HN 0.803 nan 8.270 nan 0.000 0.440 73 E N -0.162 120.058 120.200 0.033 0.000 2.042 73 E HA -0.074 4.154 4.350 -0.204 0.000 0.189 73 E C 0.242 176.888 176.600 0.076 0.000 0.974 73 E CA 0.651 57.073 56.400 0.037 0.000 0.806 73 E CB -0.027 29.689 29.700 0.026 0.000 0.769 73 E HN 0.236 nan 8.360 nan 0.000 0.451 74 Q N 0.304 120.160 119.800 0.093 0.000 2.274 74 Q HA 0.336 4.554 4.340 -0.204 0.000 0.256 74 Q C -1.530 174.612 176.000 0.237 0.000 0.927 74 Q CA -0.364 55.523 55.803 0.140 0.000 0.939 74 Q CB 0.521 29.322 28.738 0.105 0.000 1.201 74 Q HN 0.076 nan 8.270 nan 0.000 0.426 75 F N 3.548 123.553 119.950 0.092 0.000 2.573 75 F HA 0.653 5.057 4.527 -0.205 0.000 0.316 75 F C -1.465 174.502 175.800 0.278 0.000 1.148 75 F CA -0.599 57.477 58.000 0.126 0.000 0.940 75 F CB 1.627 40.687 39.000 0.101 0.000 1.214 75 F HN 0.679 nan 8.300 nan 0.000 0.448 76 S N 6.137 121.685 115.700 -0.254 0.000 2.595 76 S HA 0.871 5.219 4.470 -0.204 0.000 0.281 76 S C -1.722 172.507 174.600 -0.617 0.000 1.117 76 S CA -0.805 57.287 58.200 -0.180 0.000 0.873 76 S CB 2.166 65.326 63.200 -0.067 0.000 1.108 76 S HN 0.972 nan 8.310 nan 0.000 0.477 77 L N 1.172 121.857 121.223 -0.896 0.000 2.333 77 L HA 0.891 5.109 4.340 -0.204 0.000 0.269 77 L C -1.534 174.988 176.870 -0.580 0.000 1.010 77 L CA -0.647 53.617 54.840 -0.959 0.000 0.818 77 L CB 1.227 42.317 42.059 -1.616 0.000 1.306 77 L HN 0.893 nan 8.230 nan 0.000 0.430 78 I N 3.588 123.963 120.570 -0.324 0.000 2.827 78 I HA 0.464 4.512 4.170 -0.204 0.000 0.298 78 I C -1.575 174.480 176.117 -0.102 0.000 1.235 78 I CA -0.502 60.675 61.300 -0.204 0.000 1.021 78 I CB 2.260 40.171 38.000 -0.148 0.000 1.259 78 I HN 0.403 nan 8.210 nan 0.000 0.427 79 L N 4.472 125.625 121.223 -0.118 0.000 2.406 79 L HA 0.436 4.653 4.340 -0.204 0.000 0.272 79 L C 0.710 177.510 176.870 -0.117 0.000 0.980 79 L CA -0.209 54.554 54.840 -0.128 0.000 0.831 79 L CB 1.625 43.611 42.059 -0.123 0.000 1.253 79 L HN 0.570 nan 8.230 nan 0.000 0.406 80 E N 0.722 120.849 120.200 -0.122 0.000 2.051 80 E HA -0.009 4.218 4.350 -0.204 0.000 0.189 80 E C 0.337 176.889 176.600 -0.079 0.000 0.979 80 E CA 0.971 57.317 56.400 -0.090 0.000 0.803 80 E CB 0.236 29.884 29.700 -0.085 0.000 0.761 80 E HN 0.401 nan 8.360 nan 0.000 0.451 81 S N 0.327 115.973 115.700 -0.090 0.000 2.571 81 S HA 0.537 4.885 4.470 -0.204 0.000 0.238 81 S C -0.550 174.001 174.600 -0.082 0.000 1.153 81 S CA -0.663 57.494 58.200 -0.073 0.000 1.141 81 S CB 0.812 63.975 63.200 -0.061 0.000 1.133 81 S HN 0.281 nan 8.310 nan 0.000 0.464 82 A N 3.204 125.981 122.820 -0.071 0.000 2.507 82 A HA 0.567 4.765 4.320 -0.204 0.000 0.235 82 A C 0.630 178.185 177.584 -0.048 0.000 1.070 82 A CA 0.183 52.182 52.037 -0.063 0.000 0.768 82 A CB 0.264 19.241 19.000 -0.039 0.000 1.011 82 A HN 0.790 nan 8.150 nan 0.000 0.502 83 T N 1.486 116.015 114.554 -0.041 0.000 2.907 83 T HA 0.581 4.809 4.350 -0.204 0.000 0.292 83 T C -1.994 172.706 174.700 -0.001 0.000 1.043 83 T CA -1.318 60.765 62.100 -0.028 0.000 1.003 83 T CB 1.619 70.458 68.868 -0.049 0.000 1.084 83 T HN 0.374 nan 8.240 nan 0.000 0.483 84 P HA -0.086 nan 4.420 nan 0.000 0.215 84 P C 1.613 178.932 177.300 0.031 0.000 1.153 84 P CA 1.131 64.242 63.100 0.018 0.000 0.853 84 P CB -0.043 31.665 31.700 0.013 0.000 0.788 85 S N 0.456 116.172 115.700 0.027 0.000 2.434 85 S HA -0.339 4.009 4.470 -0.204 0.000 0.250 85 S C 1.764 176.406 174.600 0.071 0.000 1.102 85 S CA 1.904 60.126 58.200 0.038 0.000 1.104 85 S CB -1.566 61.644 63.200 0.018 0.000 0.957 85 S HN 0.455 nan 8.310 nan 0.000 0.456 86 Q N 0.913 120.762 119.800 0.081 0.000 2.451 86 Q HA 0.094 4.311 4.340 -0.204 0.000 0.206 86 Q C 0.011 176.145 176.000 0.224 0.000 0.947 86 Q CA 0.375 56.288 55.803 0.183 0.000 0.937 86 Q CB -0.412 28.432 28.738 0.175 0.000 1.025 86 Q HN 0.469 nan 8.270 nan 0.000 0.511 87 T N 1.328 115.957 114.554 0.125 0.000 2.704 87 T HA 0.121 4.349 4.350 -0.204 0.000 0.271 87 T C 0.115 174.832 174.700 0.028 0.000 1.000 87 T CA 0.330 62.481 62.100 0.084 0.000 1.216 87 T CB 0.126 69.024 68.868 0.049 0.000 0.961 87 T HN 0.250 nan 8.240 nan 0.000 0.515 88 S N 2.340 117.996 115.700 -0.073 0.000 2.714 88 S HA 0.617 4.965 4.470 -0.204 0.000 0.280 88 S C -1.629 172.751 174.600 -0.367 0.000 1.200 88 S CA -0.874 57.192 58.200 -0.223 0.000 0.900 88 S CB 0.902 63.880 63.200 -0.370 0.000 1.235 88 S HN 0.460 nan 8.310 nan 0.000 0.512 89 V N 1.681 121.341 119.914 -0.424 0.000 2.604 89 V HA 0.602 4.600 4.120 -0.204 0.000 0.305 89 V C -1.699 174.127 176.094 -0.446 0.000 1.043 89 V CA -0.454 61.642 62.300 -0.340 0.000 0.888 89 V CB 1.233 33.002 31.823 -0.090 0.000 0.995 89 V HN 0.807 nan 8.190 nan 0.000 0.429 90 Y N 3.472 123.676 120.300 -0.161 0.000 2.326 90 Y HA 0.649 5.082 4.550 -0.195 0.000 0.331 90 Y C -0.529 175.284 175.900 -0.146 0.000 0.962 90 Y CA -0.522 57.623 58.100 0.074 0.000 1.167 90 Y CB 1.711 40.306 38.460 0.225 0.000 1.148 90 Y HN 0.511 nan 8.280 nan 0.000 0.463 91 F N 2.923 123.169 119.950 0.494 0.000 2.421 91 F HA 0.601 5.002 4.527 -0.210 0.000 0.337 91 F C 0.227 176.183 175.800 0.260 0.000 1.105 91 F CA -1.068 57.154 58.000 0.370 0.000 1.049 91 F CB 1.229 40.464 39.000 0.391 0.000 1.139 91 F HN 0.515 nan 8.300 nan 0.000 0.479 92 c N 2.446 121.006 118.600 -0.066 0.000 2.634 92 c HA 0.991 5.439 4.570 -0.204 0.000 0.313 92 c C -0.613 173.385 174.090 -0.152 0.000 1.198 92 c CA -0.376 55.619 56.329 -0.557 0.000 1.605 92 c CB 0.412 41.863 42.510 -1.765 0.000 2.196 92 c HN 1.115 nan 8.230 nan 0.000 0.486 93 A N 2.786 125.519 122.820 -0.144 0.000 2.435 93 A HA 0.963 5.161 4.320 -0.204 0.000 0.296 93 A C -0.243 177.378 177.584 0.061 0.000 1.147 93 A CA 0.081 52.016 52.037 -0.170 0.000 0.775 93 A CB 1.558 20.188 19.000 -0.617 0.000 1.340 93 A HN 2.210 nan 8.150 nan 0.000 0.427 94 S N -0.447 115.335 115.700 0.136 0.000 2.568 94 S HA 0.843 5.191 4.470 -0.204 0.000 0.302 94 S C -0.164 174.593 174.600 0.261 0.000 1.082 94 S CA -0.010 58.330 58.200 0.232 0.000 1.009 94 S CB 1.694 65.057 63.200 0.271 0.000 1.069 94 S HN 1.961 nan 8.310 nan 0.000 0.500 95 G N -0.201 108.685 108.800 0.143 0.000 2.617 95 G HA2 0.585 4.423 3.960 -0.204 0.000 0.306 95 G HA3 0.585 4.423 3.960 -0.204 0.000 0.306 95 G C 0.415 175.194 174.900 -0.202 0.000 1.360 95 G CA -0.412 44.723 45.100 0.058 0.000 0.983 95 G HN 1.054 nan 8.290 nan 0.000 0.496 96 G N 0.082 108.788 108.800 -0.157 0.000 2.497 96 G HA2 0.505 4.343 3.960 -0.204 0.000 0.210 96 G HA3 0.505 4.343 3.960 -0.204 0.000 0.210 96 G C 0.804 175.674 174.900 -0.051 0.000 1.177 96 G CA 1.044 46.044 45.100 -0.167 0.000 0.822 96 G HN 1.558 nan 8.290 nan 0.000 0.550 97 G N -1.159 107.627 108.800 -0.024 0.000 2.600 97 G HA2 0.367 4.205 3.960 -0.204 0.000 0.072 97 G HA3 0.367 4.205 3.960 -0.204 0.000 0.072 97 G C 1.187 176.074 174.900 -0.021 0.000 1.051 97 G CA 0.479 45.579 45.100 -0.001 0.000 1.230 97 G HN 0.717 nan 8.290 nan 0.000 0.547 98 G N 0.334 109.115 108.800 -0.030 0.000 2.446 98 G HA2 0.146 3.984 3.960 -0.204 0.000 0.217 98 G HA3 0.146 3.984 3.960 -0.204 0.000 0.217 98 G C 1.004 175.844 174.900 -0.100 0.000 1.168 98 G CA 2.027 47.093 45.100 -0.055 0.000 0.771 98 G HN 0.966 nan 8.290 nan 0.000 0.551 99 T N 0.924 115.409 114.554 -0.116 0.000 2.940 99 T HA 0.429 4.657 4.350 -0.204 0.000 0.309 99 T C -0.089 174.434 174.700 -0.295 0.000 1.056 99 T CA 0.186 62.150 62.100 -0.227 0.000 1.137 99 T CB 1.477 70.185 68.868 -0.267 0.000 0.976 99 T HN 0.006 nan 8.240 nan 0.000 0.547 100 L N 2.210 123.190 121.223 -0.405 0.000 2.354 100 L HA 0.635 4.853 4.340 -0.204 0.000 0.269 100 L C -1.036 175.542 176.870 -0.488 0.000 1.005 100 L CA -1.016 53.605 54.840 -0.365 0.000 0.819 100 L CB 1.594 43.470 42.059 -0.305 0.000 1.311 100 L HN 0.733 nan 8.230 nan 0.000 0.423 109 G N -0.588 108.435 108.800 0.371 0.000 2.753 109 G HA2 0.609 4.447 3.960 -0.204 0.000 0.285 109 G HA3 0.609 4.447 3.960 -0.204 0.000 0.285 109 G C -0.125 174.983 174.900 0.346 0.000 1.344 109 G CA -0.209 45.047 45.100 0.260 0.000 1.050 109 G HN 0.968 nan 8.290 nan 0.000 0.532 110 A N -1.489 121.473 122.820 0.237 0.000 2.275 110 A HA 0.593 4.791 4.320 -0.204 0.000 0.212 110 A C 1.300 178.999 177.584 0.191 0.000 1.201 110 A CA 1.206 53.398 52.037 0.258 0.000 0.843 110 A CB -0.915 18.180 19.000 0.159 0.000 0.873 110 A HN 2.507 nan 8.150 nan 0.000 0.492 111 G N -2.113 106.678 108.800 -0.016 0.000 2.707 111 G HA2 0.179 4.017 3.960 -0.204 0.000 0.686 111 G HA3 0.179 4.017 3.960 -0.204 0.000 0.686 111 G C -0.499 174.282 174.900 -0.197 0.000 1.315 111 G CA -0.324 44.483 45.100 -0.489 0.000 0.832 111 G HN 0.850 nan 8.290 nan 0.000 0.573 112 T N 0.550 114.985 114.554 -0.198 0.000 3.395 112 T HA 0.571 4.799 4.350 -0.204 0.000 0.330 112 T C -0.015 174.694 174.700 0.014 0.000 1.076 112 T CA -0.408 61.696 62.100 0.007 0.000 1.070 112 T CB 1.306 70.268 68.868 0.156 0.000 1.119 112 T HN 0.947 nan 8.240 nan 0.000 0.462 113 R N 3.329 123.840 120.500 0.018 0.000 2.732 113 R HA 0.886 5.104 4.340 -0.204 0.000 0.278 113 R C -1.757 174.580 176.300 0.062 0.000 0.976 113 R CA -0.806 55.298 56.100 0.007 0.000 0.963 113 R CB 1.404 31.698 30.300 -0.011 0.000 1.150 113 R HN 0.463 nan 8.270 nan 0.000 0.478 114 L N 0.952 122.220 121.223 0.076 0.000 2.466 114 L HA 0.479 4.697 4.340 -0.204 0.000 0.258 114 L C -1.732 175.190 176.870 0.086 0.000 0.973 114 L CA -0.085 54.824 54.840 0.114 0.000 0.826 114 L CB 2.825 45.035 42.059 0.252 0.000 1.372 114 L HN 0.722 nan 8.230 nan 0.000 0.409 115 S N 2.757 118.497 115.700 0.067 0.000 2.756 115 S HA 0.581 4.929 4.470 -0.204 0.000 0.303 115 S C -1.071 173.554 174.600 0.042 0.000 1.135 115 S CA -0.473 57.756 58.200 0.048 0.000 1.066 115 S CB 1.576 64.796 63.200 0.033 0.000 1.008 115 S HN 0.391 nan 8.310 nan 0.000 0.482 116 V N 5.773 125.712 119.914 0.043 0.000 2.320 116 V HA 0.294 4.292 4.120 -0.204 0.000 0.265 116 V C 0.334 176.440 176.094 0.019 0.000 1.048 116 V CA -0.434 61.884 62.300 0.029 0.000 0.865 116 V CB 0.039 31.879 31.823 0.028 0.000 1.043 116 V HN 0.735 nan 8.190 nan 0.000 0.474 117 L N 0.000 121.231 121.223 0.014 0.000 2.949 117 L HA 0.000 4.218 4.340 -0.204 0.000 0.249 117 L CA 0.000 54.846 54.840 0.010 0.000 0.813 117 L CB 0.000 42.064 42.059 0.008 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502