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 3cd6_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.111 63.200 -0.147 0.000 0.593 2 W N 3.324 124.623 121.300 -0.001 0.000 2.190 2 W HA 0.515 5.175 4.660 0.000 0.000 0.330 2 W C -0.732 175.784 176.519 -0.005 0.000 1.299 2 W CA -0.207 57.138 57.345 0.000 0.000 1.215 2 W CB -0.089 29.373 29.460 0.004 0.000 1.147 2 W HN 0.486 nan 8.180 nan 0.000 0.563 3 D N 1.661 122.222 120.400 0.267 0.000 2.253 3 D HA 0.165 4.805 4.640 0.000 0.000 0.249 3 D C 1.146 177.630 176.300 0.308 0.000 1.049 3 D CA -0.576 53.515 54.000 0.152 0.000 0.929 3 D CB 2.694 43.549 40.800 0.091 0.000 1.176 3 D HN 0.119 nan 8.370 nan 0.000 0.437 4 V N 1.213 121.243 119.914 0.193 0.000 2.273 4 V HA -0.070 4.050 4.120 0.000 0.000 0.242 4 V C 1.200 177.366 176.094 0.119 0.000 1.035 4 V CA 0.927 63.363 62.300 0.228 0.000 1.013 4 V CB -0.150 31.748 31.823 0.125 0.000 0.652 4 V HN 0.460 nan 8.190 nan 0.000 0.452 5 I N 0.491 121.082 120.570 0.035 0.000 2.371 5 I HA 0.143 4.313 4.170 0.000 0.000 0.290 5 I C 1.100 177.260 176.117 0.072 0.000 1.028 5 I CA 0.155 61.455 61.300 0.000 0.000 1.345 5 I CB 1.122 39.052 38.000 -0.117 0.000 1.407 5 I HN 0.119 nan 8.210 nan 0.000 0.501 6 K N 4.307 124.764 120.400 0.096 0.000 2.056 6 K HA 0.106 4.426 4.320 0.000 0.000 0.205 6 K C -0.215 176.537 176.600 0.253 0.000 1.035 6 K CA 0.763 57.148 56.287 0.162 0.000 0.955 6 K CB 0.202 32.810 32.500 0.181 0.000 0.769 6 K HN 0.806 nan 8.250 nan 0.000 0.447 7 H N -2.800 116.380 119.070 0.184 0.000 2.987 7 H HA 0.347 4.903 4.556 0.000 0.000 0.316 7 H C -3.212 172.292 175.328 0.293 0.000 1.380 7 H CA -2.112 54.060 56.048 0.206 0.000 1.160 7 H CB 1.066 30.900 29.762 0.121 0.000 1.865 7 H HN -0.227 nan 8.280 nan 0.000 0.521 8 P HA 0.095 nan 4.420 nan 0.000 0.274 8 P C -0.766 176.565 177.300 0.053 0.000 1.231 8 P CA -0.181 62.977 63.100 0.098 0.000 0.790 8 P CB 0.435 32.153 31.700 0.030 0.000 0.951 9 H N 2.501 121.480 119.070 -0.152 0.000 2.685 9 H HA 0.292 4.848 4.556 0.000 0.000 0.286 9 H C -1.023 174.249 175.328 -0.093 0.000 1.102 9 H CA -0.290 55.711 56.048 -0.080 0.000 1.254 9 H CB 0.400 30.100 29.762 -0.103 0.000 1.397 9 H HN 0.064 nan 8.280 nan 0.000 0.473 10 V N 6.971 126.824 119.914 -0.101 0.000 2.275 10 V HA 0.363 4.483 4.120 0.000 0.000 0.272 10 V C -0.421 175.624 176.094 -0.082 0.000 1.028 10 V CA -0.044 62.214 62.300 -0.071 0.000 0.810 10 V CB 0.755 32.541 31.823 -0.061 0.000 1.043 10 V HN 0.897 nan 8.190 nan 0.000 0.453 11 T N 1.341 115.882 114.554 -0.022 0.000 2.864 11 T HA 0.540 4.890 4.350 0.000 0.000 0.289 11 T C 0.701 175.402 174.700 0.002 0.000 1.082 11 T CA -0.290 61.807 62.100 -0.005 0.000 1.009 11 T CB 1.773 70.676 68.868 0.058 0.000 1.234 11 T HN 0.418 nan 8.240 nan 0.000 0.526 12 E N 0.295 120.497 120.200 0.004 0.000 2.085 12 E HA -0.100 4.250 4.350 0.000 0.000 0.194 12 E C 1.948 178.550 176.600 0.003 0.000 0.994 12 E CA 1.109 57.508 56.400 -0.002 0.000 0.801 12 E CB -0.072 29.633 29.700 0.007 0.000 0.743 12 E HN 0.648 nan 8.360 nan 0.000 0.453 13 K N 0.323 120.736 120.400 0.021 0.000 2.148 13 K HA -0.032 4.288 4.320 0.000 0.000 0.204 13 K C 2.028 178.629 176.600 0.002 0.000 1.050 13 K CA 0.989 57.288 56.287 0.021 0.000 0.942 13 K CB -0.043 32.473 32.500 0.026 0.000 0.724 13 K HN 0.154 nan 8.250 nan 0.000 0.446 14 A N 0.596 123.419 122.820 0.006 0.000 2.014 14 A HA -0.084 4.237 4.320 0.000 0.000 0.218 14 A C 1.945 179.484 177.584 -0.074 0.000 1.163 14 A CA 0.902 52.923 52.037 -0.026 0.000 0.652 14 A CB -0.199 18.813 19.000 0.019 0.000 0.808 14 A HN 0.211 nan 8.150 nan 0.000 0.449 15 M N 0.212 119.767 119.600 -0.075 0.000 2.236 15 M HA -0.025 4.455 4.480 0.000 0.000 0.266 15 M C 1.392 177.579 176.300 -0.187 0.000 1.070 15 M CA 0.959 56.184 55.300 -0.124 0.000 1.137 15 M CB -1.559 30.976 32.600 -0.109 0.000 1.378 15 M HN 0.343 nan 8.290 nan 0.000 0.426 16 N N 1.020 119.642 118.700 -0.130 0.000 2.244 16 N HA -0.127 4.613 4.740 0.000 0.000 0.183 16 N C 1.150 176.617 175.510 -0.071 0.000 1.016 16 N CA 1.130 54.102 53.050 -0.129 0.000 0.866 16 N CB -0.306 38.238 38.487 0.095 0.000 0.980 16 N HN 0.302 nan 8.380 nan 0.000 0.430 17 D N 0.142 120.515 120.400 -0.044 0.000 2.224 17 D HA -0.036 4.604 4.640 0.000 0.000 0.205 17 D C 1.877 178.138 176.300 -0.065 0.000 0.965 17 D CA 0.378 54.365 54.000 -0.022 0.000 0.852 17 D CB 0.024 40.804 40.800 -0.033 0.000 0.947 17 D HN 0.252 nan 8.370 nan 0.000 0.494 18 M N 0.083 119.606 119.600 -0.128 0.000 2.216 18 M HA -0.100 4.380 4.480 0.000 0.000 0.264 18 M C 0.878 177.072 176.300 -0.177 0.000 1.080 18 M CA 1.305 56.519 55.300 -0.143 0.000 1.153 18 M CB 0.285 32.790 32.600 -0.158 0.000 1.356 18 M HN -0.223 nan 8.290 nan 0.000 0.432 19 D N -0.099 120.108 120.400 -0.323 0.000 2.144 19 D HA -0.086 4.554 4.640 0.000 0.000 0.200 19 D C 1.651 177.727 176.300 -0.373 0.000 0.978 19 D CA 1.539 55.256 54.000 -0.472 0.000 0.833 19 D CB -0.124 40.161 40.800 -0.857 0.000 0.961 19 D HN 0.455 nan 8.370 nan 0.000 0.470 20 F N -0.153 119.786 119.950 -0.019 0.000 2.553 20 F HA 0.204 4.731 4.527 0.000 0.000 0.282 20 F C 2.090 177.882 175.800 -0.014 0.000 1.089 20 F CA -0.093 57.898 58.000 -0.015 0.000 1.411 20 F CB 0.334 39.326 39.000 -0.013 0.000 1.125 20 F HN -0.268 nan 8.300 nan 0.000 0.610 21 Q N 0.119 120.006 119.800 0.145 0.000 2.219 21 Q HA 0.093 4.433 4.340 0.000 0.000 0.209 21 Q C -0.239 175.781 176.000 0.033 0.000 0.854 21 Q CA -0.165 55.686 55.803 0.081 0.000 0.960 21 Q CB 0.350 29.131 28.738 0.071 0.000 1.116 21 Q HN 0.203 nan 8.270 nan 0.000 0.500 22 N N 1.604 120.310 118.700 0.011 0.000 2.735 22 N HA -0.177 4.563 4.740 0.000 0.000 0.248 22 N C -1.494 174.006 175.510 -0.018 0.000 1.083 22 N CA 0.890 53.934 53.050 -0.009 0.000 0.703 22 N CB -0.531 37.960 38.487 0.006 0.000 1.005 22 N HN 0.168 nan 8.380 nan 0.000 0.550 23 K N 0.285 120.665 120.400 -0.033 0.000 2.221 23 K HA 0.515 4.835 4.320 0.000 0.000 0.258 23 K C -0.267 176.275 176.600 -0.097 0.000 0.944 23 K CA -0.646 55.616 56.287 -0.042 0.000 0.823 23 K CB 1.526 34.008 32.500 -0.030 0.000 1.113 23 K HN 0.075 nan 8.250 nan 0.000 0.431 24 L N 2.880 124.034 121.223 -0.115 0.000 2.329 24 L HA 0.350 4.690 4.340 0.000 0.000 0.279 24 L C -0.312 176.339 176.870 -0.366 0.000 1.014 24 L CA -0.728 53.941 54.840 -0.285 0.000 0.814 24 L CB 1.782 43.654 42.059 -0.311 0.000 1.257 24 L HN 0.484 nan 8.230 nan 0.000 0.424 25 Q N 2.740 122.243 119.800 -0.494 0.000 2.293 25 Q HA 0.592 4.932 4.340 0.000 0.000 0.261 25 Q C -1.546 174.099 176.000 -0.593 0.000 0.960 25 Q CA -0.393 55.185 55.803 -0.375 0.000 0.882 25 Q CB 2.279 30.898 28.738 -0.199 0.000 1.275 25 Q HN 0.354 nan 8.270 nan 0.000 0.445 26 F N 0.125 120.062 119.950 -0.023 0.000 2.588 26 F HA 0.628 5.155 4.527 0.000 0.000 0.314 26 F C -0.226 175.531 175.800 -0.073 0.000 1.069 26 F CA -1.165 56.817 58.000 -0.030 0.000 0.931 26 F CB 1.611 40.608 39.000 -0.005 0.000 1.260 26 F HN 0.480 nan 8.300 nan 0.000 0.465 27 A N 2.198 125.044 122.820 0.044 0.000 2.260 27 A HA 0.707 5.027 4.320 0.000 0.000 0.312 27 A C -0.587 176.989 177.584 -0.013 0.000 1.321 27 A CA -0.521 51.471 52.037 -0.076 0.000 0.928 27 A CB 0.030 18.789 19.000 -0.401 0.000 1.158 27 A HN 0.741 nan 8.150 nan 0.000 0.542 28 V N 0.139 120.069 119.914 0.026 0.000 3.177 28 V HA 0.532 4.652 4.120 0.000 0.000 0.319 28 V C 0.104 176.199 176.094 0.001 0.000 1.125 28 V CA -1.143 61.177 62.300 0.032 0.000 1.029 28 V CB 1.472 33.322 31.823 0.044 0.000 1.119 28 V HN 0.761 nan 8.190 nan 0.000 0.452 29 D N 1.725 122.121 120.400 -0.006 0.000 2.390 29 D HA 0.009 4.649 4.640 0.000 0.000 0.249 29 D C 0.733 176.914 176.300 -0.197 0.000 1.144 29 D CA 0.312 54.233 54.000 -0.131 0.000 0.880 29 D CB 1.326 42.002 40.800 -0.207 0.000 1.182 29 D HN 0.877 nan 8.370 nan 0.000 0.451 30 D N 3.390 123.662 120.400 -0.213 0.000 2.384 30 D HA -0.174 4.466 4.640 0.000 0.000 0.222 30 D C 0.872 177.043 176.300 -0.215 0.000 0.976 30 D CA 0.490 54.386 54.000 -0.174 0.000 0.915 30 D CB 0.050 40.773 40.800 -0.129 0.000 0.896 30 D HN 0.426 nan 8.370 nan 0.000 0.523 31 R N 0.226 120.491 120.500 -0.392 0.000 2.362 31 R HA 0.327 4.667 4.340 0.000 0.000 0.227 31 R C 0.748 176.962 176.300 -0.143 0.000 0.905 31 R CA -0.064 55.825 56.100 -0.351 0.000 1.067 31 R CB 0.643 30.563 30.300 -0.634 0.000 1.078 31 R HN 0.046 nan 8.270 nan 0.000 0.516 32 A N 1.788 124.550 122.820 -0.097 0.000 2.363 32 A HA 0.358 4.678 4.320 0.000 0.000 0.270 32 A C 0.515 178.142 177.584 0.072 0.000 1.121 32 A CA -0.459 51.651 52.037 0.122 0.000 0.800 32 A CB 0.565 19.665 19.000 0.167 0.000 1.052 32 A HN 0.284 nan 8.150 nan 0.000 0.493 33 S N 2.187 117.943 115.700 0.093 0.000 2.681 33 S HA 0.299 4.769 4.470 0.000 0.000 0.270 33 S C 0.855 175.484 174.600 0.048 0.000 1.209 33 S CA -0.242 57.992 58.200 0.057 0.000 0.988 33 S CB 0.740 63.973 63.200 0.055 0.000 1.006 33 S HN 0.644 nan 8.310 nan 0.000 0.558 34 K N 0.287 120.708 120.400 0.035 0.000 2.097 34 K HA -0.014 4.306 4.320 0.000 0.000 0.205 34 K C 2.178 178.797 176.600 0.032 0.000 1.050 34 K CA 1.240 57.546 56.287 0.032 0.000 0.938 34 K CB -0.837 31.678 32.500 0.025 0.000 0.718 34 K HN 0.801 nan 8.250 nan 0.000 0.442 35 G N 1.101 109.919 108.800 0.030 0.000 2.421 35 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 35 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 35 G C 1.145 176.060 174.900 0.025 0.000 1.143 35 G CA 0.430 45.545 45.100 0.025 0.000 0.784 35 G HN 0.292 nan 8.290 nan 0.000 0.541 36 E N -0.115 120.107 120.200 0.038 0.000 2.152 36 E HA -0.034 4.316 4.350 0.000 0.000 0.192 36 E C 2.647 179.266 176.600 0.031 0.000 0.983 36 E CA 0.573 56.998 56.400 0.042 0.000 0.818 36 E CB 0.057 29.809 29.700 0.088 0.000 0.758 36 E HN 0.314 nan 8.360 nan 0.000 0.467 37 V N 1.154 121.089 119.914 0.034 0.000 2.379 37 V HA -0.190 3.930 4.120 0.000 0.000 0.245 37 V C 2.276 178.367 176.094 -0.005 0.000 1.044 37 V CA 1.630 63.937 62.300 0.012 0.000 1.036 37 V CB -0.546 31.295 31.823 0.031 0.000 0.664 37 V HN 0.288 nan 8.190 nan 0.000 0.453 38 A N 0.231 123.060 122.820 0.015 0.000 1.877 38 A HA -0.256 4.064 4.320 0.000 0.000 0.216 38 A C 1.976 179.565 177.584 0.009 0.000 1.186 38 A CA 2.183 54.232 52.037 0.020 0.000 0.620 38 A CB -0.672 18.343 19.000 0.025 0.000 0.822 38 A HN 0.518 nan 8.150 nan 0.000 0.443 39 D N 0.029 120.429 120.400 0.000 0.000 2.097 39 D HA -0.045 4.595 4.640 0.000 0.000 0.195 39 D C 2.231 178.515 176.300 -0.027 0.000 0.989 39 D CA 1.697 55.691 54.000 -0.010 0.000 0.827 39 D CB -0.524 40.268 40.800 -0.014 0.000 0.966 39 D HN 0.407 nan 8.370 nan 0.000 0.456 40 A N 0.344 123.138 122.820 -0.042 0.000 1.978 40 A HA -0.133 4.187 4.320 0.000 0.000 0.220 40 A C 2.401 179.926 177.584 -0.099 0.000 1.170 40 A CA 1.174 53.165 52.037 -0.077 0.000 0.636 40 A CB -0.531 18.422 19.000 -0.080 0.000 0.810 40 A HN 0.174 nan 8.150 nan 0.000 0.448 41 V N -0.346 119.530 119.914 -0.063 0.000 2.591 41 V HA -0.165 3.955 4.120 0.000 0.000 0.249 41 V C 2.242 178.407 176.094 0.118 0.000 1.053 41 V CA 1.839 64.157 62.300 0.030 0.000 1.068 41 V CB -0.632 31.194 31.823 0.006 0.000 0.689 41 V HN 0.610 nan 8.190 nan 0.000 0.462 42 E N 0.045 120.275 120.200 0.050 0.000 2.152 42 E HA -0.195 4.155 4.350 0.000 0.000 0.192 42 E C 2.139 178.748 176.600 0.014 0.000 0.983 42 E CA 1.147 57.576 56.400 0.049 0.000 0.818 42 E CB 0.018 29.734 29.700 0.028 0.000 0.758 42 E HN 0.683 nan 8.360 nan 0.000 0.467 43 E N 0.218 120.400 120.200 -0.030 0.000 2.170 43 E HA -0.074 4.276 4.350 0.000 0.000 0.191 43 E C 2.038 178.563 176.600 -0.125 0.000 0.981 43 E CA 0.447 56.808 56.400 -0.065 0.000 0.830 43 E CB 0.232 29.889 29.700 -0.072 0.000 0.775 43 E HN 0.084 nan 8.360 nan 0.000 0.470 44 Q N -0.761 118.907 119.800 -0.220 0.000 2.354 44 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 44 Q C 0.647 176.263 176.000 -0.639 0.000 0.933 44 Q CA 0.948 56.466 55.803 -0.475 0.000 0.901 44 Q CB 0.507 28.817 28.738 -0.714 0.000 1.007 44 Q HN 0.462 nan 8.270 nan 0.000 0.495 45 Y N -1.211 119.085 120.300 -0.006 0.000 2.527 45 Y HA 0.139 4.689 4.550 0.000 0.000 0.247 45 Y C -0.106 175.805 175.900 0.018 0.000 1.138 45 Y CA -0.439 57.673 58.100 0.020 0.000 1.228 45 Y CB 0.889 39.380 38.460 0.052 0.000 1.252 45 Y HN 0.042 nan 8.280 nan 0.000 0.531 46 D N 0.989 121.451 120.400 0.103 0.000 2.723 46 D HA -0.138 4.502 4.640 0.000 0.000 0.236 46 D C -0.518 175.832 176.300 0.084 0.000 1.138 46 D CA 0.858 54.899 54.000 0.069 0.000 0.676 46 D CB -0.744 40.084 40.800 0.046 0.000 1.069 46 D HN 0.191 nan 8.370 nan 0.000 0.430 47 V N -3.883 116.094 119.914 0.105 0.000 3.229 47 V HA 0.880 5.000 4.120 0.000 0.000 0.310 47 V C 0.581 176.713 176.094 0.065 0.000 1.206 47 V CA -0.376 61.976 62.300 0.087 0.000 1.051 47 V CB 2.245 34.133 31.823 0.107 0.000 1.183 47 V HN 0.049 nan 8.190 nan 0.000 0.466 48 T N 0.891 115.477 114.554 0.053 0.000 2.809 48 T HA 0.615 4.965 4.350 0.000 0.000 0.284 48 T C -0.520 174.206 174.700 0.044 0.000 0.992 48 T CA -0.298 61.827 62.100 0.042 0.000 0.957 48 T CB 1.247 70.134 68.868 0.031 0.000 0.942 48 T HN 0.650 nan 8.240 nan 0.000 0.439 49 V N 3.779 123.720 119.914 0.044 0.000 2.465 49 V HA 0.268 4.388 4.120 0.000 0.000 0.279 49 V C 0.898 177.012 176.094 0.035 0.000 1.045 49 V CA -0.361 61.966 62.300 0.046 0.000 0.938 49 V CB 1.533 33.387 31.823 0.051 0.000 0.986 49 V HN 0.844 nan 8.190 nan 0.000 0.467 50 E N 2.378 122.598 120.200 0.033 0.000 2.206 50 E HA 0.132 4.482 4.350 0.000 0.000 0.195 50 E C 0.470 177.085 176.600 0.025 0.000 0.935 50 E CA 0.450 56.865 56.400 0.026 0.000 0.875 50 E CB 0.702 30.416 29.700 0.023 0.000 0.841 50 E HN 0.734 nan 8.360 nan 0.000 0.477 51 Q N 0.074 119.891 119.800 0.029 0.000 2.377 51 Q HA 0.437 4.777 4.340 0.000 0.000 0.279 51 Q C -1.850 174.170 176.000 0.034 0.000 1.049 51 Q CA -0.455 55.364 55.803 0.027 0.000 0.825 51 Q CB 2.663 31.413 28.738 0.021 0.000 1.401 51 Q HN -0.140 nan 8.270 nan 0.000 0.404 52 V N 3.487 123.420 119.914 0.033 0.000 2.525 52 V HA 0.476 4.596 4.120 0.000 0.000 0.299 52 V C -0.780 175.330 176.094 0.027 0.000 1.034 52 V CA -0.805 61.519 62.300 0.039 0.000 0.863 52 V CB 1.901 33.751 31.823 0.045 0.000 0.999 52 V HN 0.730 nan 8.190 nan 0.000 0.423 53 N N 2.759 121.472 118.700 0.022 0.000 2.392 53 N HA 0.592 5.332 4.740 0.000 0.000 0.283 53 N C -0.388 175.126 175.510 0.006 0.000 1.003 53 N CA -0.292 52.764 53.050 0.010 0.000 0.892 53 N CB 2.668 41.156 38.487 0.002 0.000 1.193 53 N HN 0.801 nan 8.380 nan 0.000 0.487 54 T N -0.882 113.673 114.554 0.002 0.000 2.932 54 T HA 0.469 4.819 4.350 0.000 0.000 0.289 54 T C -0.485 174.206 174.700 -0.015 0.000 1.039 54 T CA -0.809 61.289 62.100 -0.004 0.000 1.024 54 T CB 2.669 71.538 68.868 0.002 0.000 1.090 54 T HN 0.456 nan 8.240 nan 0.000 0.496 55 Q N 1.159 120.944 119.800 -0.024 0.000 2.309 55 Q HA 0.288 4.628 4.340 0.000 0.000 0.273 55 Q C -1.602 174.382 176.000 -0.028 0.000 1.040 55 Q CA -0.756 55.030 55.803 -0.028 0.000 0.834 55 Q CB 1.787 30.501 28.738 -0.040 0.000 1.345 55 Q HN 0.694 nan 8.270 nan 0.000 0.414 56 N N 2.687 121.374 118.700 -0.022 0.000 2.469 56 N HA 0.192 4.932 4.740 0.000 0.000 0.239 56 N C -0.831 174.670 175.510 -0.016 0.000 1.053 56 N CA 0.176 53.214 53.050 -0.021 0.000 0.937 56 N CB 1.349 39.823 38.487 -0.021 0.000 1.163 56 N HN 0.557 nan 8.380 nan 0.000 0.509 57 T N 1.847 116.394 114.554 -0.012 0.000 2.802 57 T HA 0.067 4.417 4.350 0.000 0.000 0.305 57 T C 1.784 176.488 174.700 0.006 0.000 1.053 57 T CA -0.161 61.938 62.100 -0.001 0.000 1.058 57 T CB 0.715 69.591 68.868 0.013 0.000 0.988 57 T HN 0.248 nan 8.240 nan 0.000 0.539 58 M N 1.445 121.052 119.600 0.012 0.000 2.639 58 M HA 0.083 4.563 4.480 0.000 0.000 0.220 58 M C 0.170 176.482 176.300 0.019 0.000 1.155 58 M CA 0.470 55.778 55.300 0.012 0.000 1.003 58 M CB -1.028 31.579 32.600 0.012 0.000 1.725 58 M HN 0.461 nan 8.290 nan 0.000 0.489 59 D N -0.538 119.878 120.400 0.027 0.000 2.398 59 D HA 0.282 4.922 4.640 0.000 0.000 0.210 59 D C 1.449 177.765 176.300 0.026 0.000 1.094 59 D CA 0.631 54.652 54.000 0.035 0.000 0.839 59 D CB 0.569 41.405 40.800 0.060 0.000 0.963 59 D HN 0.451 nan 8.370 nan 0.000 0.506 60 G N 0.826 109.634 108.800 0.014 0.000 2.159 60 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 60 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 60 G C 0.174 175.073 174.900 -0.002 0.000 0.977 60 G CA 0.040 45.141 45.100 0.002 0.000 0.652 60 G HN 0.365 nan 8.290 nan 0.000 0.531 61 E N -0.414 119.794 120.200 0.013 0.000 2.249 61 E HA 0.552 4.902 4.350 0.000 0.000 0.263 61 E C -0.291 176.309 176.600 -0.000 0.000 0.950 61 E CA -0.956 55.452 56.400 0.014 0.000 0.827 61 E CB 1.696 31.429 29.700 0.055 0.000 1.220 61 E HN 0.159 nan 8.360 nan 0.000 0.411 62 K N 2.031 122.423 120.400 -0.012 0.000 2.240 62 K HA 0.203 4.523 4.320 0.000 0.000 0.271 62 K C -0.851 175.741 176.600 -0.014 0.000 1.018 62 K CA -0.454 55.822 56.287 -0.019 0.000 0.874 62 K CB 1.040 33.522 32.500 -0.030 0.000 1.098 62 K HN 0.285 nan 8.250 nan 0.000 0.458 63 K N 2.630 123.009 120.400 -0.035 0.000 2.156 63 K HA 0.472 4.792 4.320 0.000 0.000 0.271 63 K C -1.476 175.101 176.600 -0.038 0.000 0.995 63 K CA -0.552 55.693 56.287 -0.069 0.000 0.890 63 K CB 1.509 33.902 32.500 -0.180 0.000 1.073 63 K HN 0.641 nan 8.250 nan 0.000 0.454 64 A N 3.425 126.246 122.820 0.002 0.000 2.343 64 A HA 0.463 4.783 4.320 0.000 0.000 0.308 64 A C -1.229 176.382 177.584 0.045 0.000 1.092 64 A CA -0.770 51.294 52.037 0.045 0.000 0.751 64 A CB 1.435 20.499 19.000 0.106 0.000 1.203 64 A HN 0.453 nan 8.150 nan 0.000 0.452 65 V N 3.528 123.452 119.914 0.017 0.000 2.294 65 V HA 0.314 4.434 4.120 0.000 0.000 0.272 65 V C -0.169 175.949 176.094 0.040 0.000 1.027 65 V CA -0.495 61.804 62.300 -0.001 0.000 0.823 65 V CB 0.850 32.657 31.823 -0.028 0.000 1.030 65 V HN 0.589 nan 8.190 nan 0.000 0.457 66 V N 5.564 125.526 119.914 0.080 0.000 2.383 66 V HA 0.449 4.569 4.120 0.000 0.000 0.275 66 V C 0.389 176.520 176.094 0.062 0.000 1.036 66 V CA -0.601 61.764 62.300 0.109 0.000 0.889 66 V CB 1.402 33.370 31.823 0.242 0.000 0.985 66 V HN 0.831 nan 8.190 nan 0.000 0.459 67 R N 4.846 125.374 120.500 0.047 0.000 2.294 67 R HA 0.608 4.948 4.340 0.000 0.000 0.319 67 R C -0.895 175.428 176.300 0.037 0.000 0.984 67 R CA -0.549 55.570 56.100 0.031 0.000 0.861 67 R CB 0.812 31.126 30.300 0.024 0.000 1.104 67 R HN 0.687 nan 8.270 nan 0.000 0.451 68 L N 2.367 123.609 121.223 0.030 0.000 2.416 68 L HA 0.362 4.702 4.340 0.000 0.000 0.262 68 L C 0.777 177.662 176.870 0.025 0.000 1.093 68 L CA -0.751 54.108 54.840 0.032 0.000 0.801 68 L CB 1.562 43.637 42.059 0.027 0.000 1.191 68 L HN 0.736 nan 8.230 nan 0.000 0.459 69 S N -0.665 115.050 115.700 0.026 0.000 2.624 69 S HA 0.104 4.574 4.470 0.000 0.000 0.263 69 S C 0.664 175.275 174.600 0.019 0.000 1.287 69 S CA -0.609 57.604 58.200 0.022 0.000 0.990 69 S CB 0.892 64.105 63.200 0.022 0.000 0.950 69 S HN 0.655 nan 8.310 nan 0.000 0.561 70 E N 0.372 120.582 120.200 0.017 0.000 2.333 70 E HA -0.138 4.212 4.350 0.000 0.000 0.198 70 E C 0.825 177.435 176.600 0.015 0.000 1.007 70 E CA 1.221 57.631 56.400 0.016 0.000 0.845 70 E CB -0.252 29.457 29.700 0.015 0.000 0.766 70 E HN 0.696 nan 8.360 nan 0.000 0.507 71 D N 0.646 121.056 120.400 0.016 0.000 2.178 71 D HA -0.057 4.583 4.640 0.000 0.000 0.202 71 D C 0.118 176.429 176.300 0.018 0.000 0.974 71 D CA 0.966 54.976 54.000 0.017 0.000 0.841 71 D CB 0.173 40.984 40.800 0.018 0.000 0.953 71 D HN 0.114 nan 8.370 nan 0.000 0.478 72 D N 0.149 120.561 120.400 0.019 0.000 2.228 72 D HA 0.223 4.863 4.640 0.000 0.000 0.247 72 D C -0.838 175.468 176.300 0.010 0.000 0.995 72 D CA -0.412 53.599 54.000 0.019 0.000 0.903 72 D CB 1.800 42.615 40.800 0.026 0.000 1.205 72 D HN -0.122 nan 8.370 nan 0.000 0.459 73 D N -0.134 120.269 120.400 0.004 0.000 2.425 73 D HA 0.368 5.008 4.640 0.000 0.000 0.240 73 D C 0.485 176.772 176.300 -0.022 0.000 1.080 73 D CA -0.714 53.282 54.000 -0.007 0.000 0.836 73 D CB 1.760 42.556 40.800 -0.006 0.000 1.125 73 D HN 0.312 nan 8.370 nan 0.000 0.525 74 A N 3.690 126.488 122.820 -0.037 0.000 1.972 74 A HA -0.202 4.118 4.320 0.000 0.000 0.219 74 A C 1.788 179.323 177.584 -0.082 0.000 1.169 74 A CA 1.418 53.415 52.037 -0.066 0.000 0.635 74 A CB -0.346 18.608 19.000 -0.076 0.000 0.810 74 A HN 0.726 nan 8.150 nan 0.000 0.446 75 Q N -0.609 119.149 119.800 -0.070 0.000 2.119 75 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 75 Q C 1.832 177.801 176.000 -0.051 0.000 0.972 75 Q CA 1.476 57.236 55.803 -0.072 0.000 0.847 75 Q CB -0.153 28.544 28.738 -0.069 0.000 0.903 75 Q HN 0.755 nan 8.270 nan 0.000 0.433 76 E N -0.021 120.159 120.200 -0.034 0.000 2.208 76 E HA -0.107 4.243 4.350 0.000 0.000 0.193 76 E C 1.951 178.546 176.600 -0.009 0.000 0.988 76 E CA 0.869 57.260 56.400 -0.015 0.000 0.828 76 E CB 0.270 29.968 29.700 -0.003 0.000 0.763 76 E HN 0.138 nan 8.360 nan 0.000 0.478 77 V N 0.924 120.822 119.914 -0.027 0.000 2.488 77 V HA -0.118 4.002 4.120 0.000 0.000 0.246 77 V C 2.216 178.274 176.094 -0.060 0.000 1.046 77 V CA 1.591 63.871 62.300 -0.034 0.000 1.053 77 V CB -0.329 31.443 31.823 -0.085 0.000 0.679 77 V HN 0.252 nan 8.190 nan 0.000 0.458 78 A N 0.806 123.573 122.820 -0.089 0.000 2.066 78 A HA -0.117 4.203 4.320 0.000 0.000 0.218 78 A C 2.477 180.042 177.584 -0.032 0.000 1.157 78 A CA 1.688 53.673 52.037 -0.087 0.000 0.670 78 A CB -0.468 18.459 19.000 -0.121 0.000 0.804 78 A HN 0.651 nan 8.150 nan 0.000 0.453 79 S N 1.006 116.694 115.700 -0.020 0.000 2.395 79 S HA -0.188 4.282 4.470 0.000 0.000 0.225 79 S C 2.018 176.629 174.600 0.019 0.000 1.027 79 S CA 0.908 59.105 58.200 -0.005 0.000 0.965 79 S CB -0.530 62.664 63.200 -0.009 0.000 0.812 79 S HN 0.778 nan 8.310 nan 0.000 0.482 80 R N 1.766 122.287 120.500 0.036 0.000 2.148 80 R HA 0.135 4.475 4.340 0.000 0.000 0.223 80 R C 1.056 177.403 176.300 0.078 0.000 1.088 80 R CA 0.822 56.955 56.100 0.056 0.000 0.985 80 R CB -0.996 29.345 30.300 0.068 0.000 0.880 80 R HN 0.637 nan 8.270 nan 0.000 0.451 81 I N 0.000 120.630 120.570 0.101 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.380 61.300 0.133 0.000 0.000 81 I CB 0.000 38.157 38.000 0.261 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000