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 3k1s_1_G DATA FIRST_RESID 3 DATA SEQUENCE TTAEQIPFQL ILNSGNARSF AXEALQFAKQ GKXAEADEAX VKAKEAINEA DATA SEQUENCE HHFQTELIQS EARGEKTEIS VLLIHAQDHL XNAITVKELA AEFIDLYKKL DATA SEQUENCE EAKG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.747 174.700 0.078 0.000 1.109 3 T CA 0.000 62.135 62.100 0.059 0.000 1.349 3 T CB 0.000 68.899 68.868 0.051 0.000 0.612 4 T N -0.563 114.041 114.554 0.083 0.000 2.777 4 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 4 T C 2.426 177.201 174.700 0.125 0.000 1.040 4 T CA 1.672 63.841 62.100 0.116 0.000 1.141 4 T CB -1.084 67.859 68.868 0.125 0.000 0.868 4 T HN 1.232 nan 8.240 nan 0.000 0.444 5 A N 2.082 124.958 122.820 0.094 0.000 1.917 5 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 5 A C 2.280 179.909 177.584 0.075 0.000 1.182 5 A CA 2.011 54.097 52.037 0.081 0.000 0.633 5 A CB -0.958 18.075 19.000 0.054 0.000 0.819 5 A HN 0.709 nan 8.150 nan 0.000 0.448 6 E N -0.654 119.590 120.200 0.074 0.000 2.265 6 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 6 E C 2.018 178.684 176.600 0.109 0.000 0.996 6 E CA 1.002 57.445 56.400 0.072 0.000 0.832 6 E CB -0.113 29.633 29.700 0.078 0.000 0.756 6 E HN 0.738 nan 8.360 nan 0.000 0.491 7 Q N -0.058 119.829 119.800 0.144 0.000 2.432 7 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 7 Q C 2.007 178.067 176.000 0.100 0.000 0.945 7 Q CA 0.137 56.065 55.803 0.208 0.000 0.924 7 Q CB 0.208 29.044 28.738 0.163 0.000 1.016 7 Q HN 0.353 nan 8.270 nan 0.000 0.503 8 I N 1.389 121.997 120.570 0.064 0.000 2.151 8 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 8 I C -0.859 175.206 176.117 -0.086 0.000 1.080 8 I CA 1.372 62.685 61.300 0.020 0.000 1.339 8 I CB -1.110 36.951 38.000 0.102 0.000 1.039 8 I HN 0.143 nan 8.210 nan 0.000 0.409 9 P HA -0.175 nan 4.420 nan 0.000 0.215 9 P C 1.600 178.772 177.300 -0.213 0.000 1.153 9 P CA 1.616 64.601 63.100 -0.192 0.000 0.853 9 P CB -0.095 31.424 31.700 -0.301 0.000 0.788 10 F N -0.141 119.745 119.950 -0.107 0.000 2.102 10 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 10 F C 2.516 178.185 175.800 -0.218 0.000 1.105 10 F CA 1.410 59.332 58.000 -0.129 0.000 1.239 10 F CB -1.325 37.614 39.000 -0.103 0.000 0.991 10 F HN -0.067 nan 8.300 nan 0.000 0.474 11 Q N 0.111 119.806 119.800 -0.175 0.000 2.119 11 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 11 Q C 2.556 178.294 176.000 -0.437 0.000 0.972 11 Q CA 1.123 56.598 55.803 -0.546 0.000 0.847 11 Q CB -0.718 27.129 28.738 -1.486 0.000 0.903 11 Q HN 0.457 nan 8.270 nan 0.000 0.433 12 L N 0.154 121.199 121.223 -0.296 0.000 2.012 12 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 12 L C 2.435 179.237 176.870 -0.114 0.000 1.073 12 L CA 1.048 55.809 54.840 -0.132 0.000 0.748 12 L CB -0.456 41.559 42.059 -0.073 0.000 0.891 12 L HN 0.182 nan 8.230 nan 0.000 0.431 13 I N -0.706 119.782 120.570 -0.135 0.000 2.179 13 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 13 I C 2.486 178.508 176.117 -0.159 0.000 1.088 13 I CA 0.986 62.170 61.300 -0.193 0.000 1.357 13 I CB -0.245 37.643 38.000 -0.187 0.000 1.051 13 I HN 0.208 nan 8.210 nan 0.000 0.409 14 L N 1.145 122.307 121.223 -0.102 0.000 1.990 14 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 14 L C 2.171 179.015 176.870 -0.043 0.000 1.072 14 L CA 2.043 56.840 54.840 -0.071 0.000 0.755 14 L CB -0.945 41.080 42.059 -0.057 0.000 0.889 14 L HN 0.254 nan 8.230 nan 0.000 0.432 15 N N -1.051 117.632 118.700 -0.028 0.000 2.216 15 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 15 N C 1.799 177.332 175.510 0.037 0.000 1.017 15 N CA 1.392 54.465 53.050 0.038 0.000 0.861 15 N CB -0.102 38.438 38.487 0.090 0.000 0.986 15 N HN 0.376 nan 8.380 nan 0.000 0.428 16 S N 0.575 116.272 115.700 -0.004 0.000 2.356 16 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 16 S C 2.121 176.729 174.600 0.013 0.000 1.032 16 S CA 1.248 59.451 58.200 0.006 0.000 1.005 16 S CB -0.705 62.495 63.200 0.002 0.000 0.867 16 S HN 0.507 nan 8.310 nan 0.000 0.449 17 G N 2.753 111.527 108.800 -0.042 0.000 2.476 17 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 17 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 17 G C 1.365 176.240 174.900 -0.043 0.000 1.164 17 G CA 1.131 46.197 45.100 -0.057 0.000 0.768 17 G HN 0.423 nan 8.290 nan 0.000 0.560 18 N N 1.256 119.944 118.700 -0.020 0.000 2.120 18 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 18 N C 2.489 178.078 175.510 0.133 0.000 1.024 18 N CA 1.332 54.368 53.050 -0.024 0.000 0.852 18 N CB -0.677 37.884 38.487 0.123 0.000 1.003 18 N HN 0.323 nan 8.380 nan 0.000 0.424 19 A N 1.193 124.133 122.820 0.200 0.000 1.908 19 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 19 A C 2.277 179.965 177.584 0.172 0.000 1.181 19 A CA 1.602 53.780 52.037 0.235 0.000 0.627 19 A CB -0.506 18.575 19.000 0.135 0.000 0.818 19 A HN 0.299 nan 8.150 nan 0.000 0.445 20 R N -0.402 120.150 120.500 0.087 0.000 2.066 20 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 20 R C 2.306 178.619 176.300 0.021 0.000 1.131 20 R CA 1.685 57.819 56.100 0.057 0.000 0.955 20 R CB -0.335 29.991 30.300 0.044 0.000 0.851 20 R HN 0.452 nan 8.270 nan 0.000 0.432 21 S N 0.372 116.039 115.700 -0.056 0.000 2.370 21 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 21 S C 1.562 176.089 174.600 -0.121 0.000 1.033 21 S CA 1.417 59.525 58.200 -0.152 0.000 1.011 21 S CB -0.331 62.689 63.200 -0.301 0.000 0.852 21 S HN 0.253 nan 8.310 nan 0.000 0.457 22 F N 2.024 121.991 119.950 0.029 0.000 2.146 22 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 22 F C 1.772 177.607 175.800 0.058 0.000 1.096 22 F CA 0.103 58.133 58.000 0.050 0.000 1.275 22 F CB -1.088 37.943 39.000 0.052 0.000 1.008 22 F HN 0.106 nan 8.300 nan 0.000 0.480 26 A N 1.645 124.580 122.820 0.191 0.000 1.858 26 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 26 A C 2.080 179.768 177.584 0.174 0.000 1.190 26 A CA 1.417 53.622 52.037 0.280 0.000 0.617 26 A CB -0.615 18.511 19.000 0.211 0.000 0.827 26 A HN 0.234 nan 8.150 nan 0.000 0.443 27 L N -0.818 120.450 121.223 0.075 0.000 2.079 27 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 27 L C 2.591 179.406 176.870 -0.092 0.000 1.081 27 L CA 1.594 56.441 54.840 0.012 0.000 0.752 27 L CB -0.260 41.776 42.059 -0.038 0.000 0.896 27 L HN 0.369 nan 8.230 nan 0.000 0.433 28 Q N -0.875 118.846 119.800 -0.132 0.000 2.167 28 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 28 Q C 2.057 177.929 176.000 -0.215 0.000 0.970 28 Q CA 1.407 57.078 55.803 -0.220 0.000 0.855 28 Q CB -0.384 28.186 28.738 -0.280 0.000 0.911 28 Q HN 0.471 nan 8.270 nan 0.000 0.438 29 F N 0.910 120.812 119.950 -0.080 0.000 2.113 29 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 29 F C 2.382 178.117 175.800 -0.108 0.000 1.103 29 F CA 0.958 58.918 58.000 -0.067 0.000 1.248 29 F CB -0.881 38.103 39.000 -0.026 0.000 0.999 29 F HN 0.057 nan 8.300 nan 0.000 0.475 30 A N -0.439 122.419 122.820 0.063 0.000 1.933 30 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 30 A C 2.277 179.639 177.584 -0.370 0.000 1.175 30 A CA 1.844 53.835 52.037 -0.077 0.000 0.628 30 A CB -0.747 18.242 19.000 -0.019 0.000 0.814 30 A HN 0.339 nan 8.150 nan 0.000 0.444 31 K N -0.608 119.464 120.400 -0.547 0.000 2.097 31 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 31 K C 2.068 178.511 176.600 -0.262 0.000 1.049 31 K CA 1.584 57.475 56.287 -0.660 0.000 0.933 31 K CB -0.143 32.084 32.500 -0.455 0.000 0.717 31 K HN 0.628 nan 8.250 nan 0.000 0.442 32 Q N -1.142 118.575 119.800 -0.138 0.000 2.435 32 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 32 Q C 0.759 176.759 176.000 -0.000 0.000 0.956 32 Q CA 0.650 56.428 55.803 -0.040 0.000 0.917 32 Q CB 0.509 29.250 28.738 0.005 0.000 0.997 32 Q HN 0.599 nan 8.270 nan 0.000 0.497 33 G N 1.171 109.964 108.800 -0.012 0.000 2.136 33 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 33 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 33 G C -0.049 174.877 174.900 0.042 0.000 0.989 33 G CA 0.251 45.365 45.100 0.022 0.000 0.682 33 G HN 0.221 nan 8.290 nan 0.000 0.522 37 E N 1.220 121.212 120.200 -0.346 0.000 2.106 37 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 37 E C 2.140 178.373 176.600 -0.612 0.000 0.984 37 E CA 1.507 57.471 56.400 -0.726 0.000 0.806 37 E CB -0.238 28.590 29.700 -1.455 0.000 0.750 37 E HN 0.693 nan 8.360 nan 0.000 0.458 38 A N 1.430 124.092 122.820 -0.264 0.000 1.845 38 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 38 A C 1.739 179.336 177.584 0.021 0.000 1.195 38 A CA 1.909 53.972 52.037 0.043 0.000 0.616 38 A CB -0.738 18.327 19.000 0.107 0.000 0.832 38 A HN 0.120 nan 8.150 nan 0.000 0.443 39 D N -0.571 119.819 120.400 -0.017 0.000 2.133 39 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 39 D C 1.865 178.147 176.300 -0.030 0.000 1.001 39 D CA 1.581 55.574 54.000 -0.011 0.000 0.844 39 D CB -0.465 40.322 40.800 -0.021 0.000 0.944 39 D HN 0.686 nan 8.370 nan 0.000 0.447 40 E N 0.505 120.661 120.200 -0.074 0.000 2.085 40 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 40 E C 0.908 177.474 176.600 -0.057 0.000 0.994 40 E CA 0.653 57.003 56.400 -0.082 0.000 0.801 40 E CB 0.064 29.690 29.700 -0.123 0.000 0.743 40 E HN 0.194 nan 8.360 nan 0.000 0.453 44 K N 1.402 121.635 120.400 -0.278 0.000 2.148 44 K HA 0.081 4.400 4.320 -0.000 0.000 0.204 44 K C 2.101 178.395 176.600 -0.509 0.000 1.050 44 K CA 1.472 57.410 56.287 -0.582 0.000 0.942 44 K CB -0.167 31.627 32.500 -1.177 0.000 0.724 44 K HN 0.540 nan 8.250 nan 0.000 0.446 45 A N 2.017 124.708 122.820 -0.214 0.000 1.877 45 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 45 A C 2.079 179.685 177.584 0.037 0.000 1.186 45 A CA 1.709 53.776 52.037 0.050 0.000 0.620 45 A CB -0.377 18.704 19.000 0.135 0.000 0.822 45 A HN 0.224 nan 8.150 nan 0.000 0.443 46 K N -0.210 120.194 120.400 0.007 0.000 2.057 46 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 46 K C 2.073 178.689 176.600 0.027 0.000 1.049 46 K CA 1.699 58.003 56.287 0.030 0.000 0.931 46 K CB -0.173 32.338 32.500 0.018 0.000 0.714 46 K HN 0.633 nan 8.250 nan 0.000 0.440 47 E N -0.205 119.982 120.200 -0.022 0.000 2.106 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 47 E C 1.722 178.336 176.600 0.024 0.000 0.984 47 E CA 0.991 57.381 56.400 -0.016 0.000 0.806 47 E CB -0.093 29.564 29.700 -0.072 0.000 0.750 47 E HN 0.433 nan 8.360 nan 0.000 0.458 48 A N 1.443 124.282 122.820 0.031 0.000 1.873 48 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 48 A C 2.141 179.780 177.584 0.093 0.000 1.186 48 A CA 0.995 53.093 52.037 0.101 0.000 0.616 48 A CB -0.463 18.659 19.000 0.203 0.000 0.823 48 A HN 0.305 nan 8.150 nan 0.000 0.442 49 I N 0.946 121.562 120.570 0.076 0.000 2.194 49 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 49 I C 2.332 178.492 176.117 0.072 0.000 1.093 49 I CA 1.613 62.932 61.300 0.032 0.000 1.355 49 I CB -1.465 36.582 38.000 0.078 0.000 1.046 49 I HN 0.484 nan 8.210 nan 0.000 0.413 50 N N 0.496 119.284 118.700 0.147 0.000 2.120 50 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 50 N C 1.681 177.294 175.510 0.170 0.000 1.024 50 N CA 1.118 54.281 53.050 0.189 0.000 0.852 50 N CB 0.146 38.700 38.487 0.113 0.000 1.003 50 N HN 0.294 nan 8.380 nan 0.000 0.424 51 E N 0.802 121.084 120.200 0.136 0.000 2.153 51 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 51 E C 1.779 178.563 176.600 0.306 0.000 0.988 51 E CA 0.574 57.080 56.400 0.176 0.000 0.811 51 E CB -0.266 29.531 29.700 0.161 0.000 0.746 51 E HN 0.395 nan 8.360 nan 0.000 0.466 52 A N 0.962 123.908 122.820 0.209 0.000 1.898 52 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 52 A C 1.916 179.615 177.584 0.193 0.000 1.181 52 A CA 1.280 53.433 52.037 0.193 0.000 0.620 52 A CB -0.728 18.260 19.000 -0.020 0.000 0.819 52 A HN 0.245 nan 8.150 nan 0.000 0.442 53 H N -1.128 118.048 119.070 0.177 0.000 2.489 53 H HA -0.139 4.417 4.556 -0.000 0.000 0.293 53 H C 1.904 177.284 175.328 0.088 0.000 1.066 53 H CA 1.496 57.614 56.048 0.116 0.000 1.305 53 H CB -0.403 29.406 29.762 0.078 0.000 1.386 53 H HN 0.783 nan 8.280 nan 0.000 0.551 54 H N -0.085 119.033 119.070 0.080 0.000 2.421 54 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 54 H C 1.299 176.469 175.328 -0.264 0.000 1.087 54 H CA 1.144 57.102 56.048 -0.151 0.000 1.330 54 H CB -0.043 29.524 29.762 -0.325 0.000 1.388 54 H HN 0.229 nan 8.280 nan 0.000 0.526 55 F N 0.294 120.239 119.950 -0.008 0.000 2.374 55 F HA 0.013 4.539 4.527 -0.000 0.000 0.291 55 F C 2.868 178.647 175.800 -0.035 0.000 1.084 55 F CA 0.594 58.557 58.000 -0.062 0.000 1.413 55 F CB -0.264 38.753 39.000 0.028 0.000 1.099 55 F HN 0.155 nan 8.300 nan 0.000 0.534 56 Q N 0.689 120.602 119.800 0.189 0.000 2.079 56 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 56 Q C 1.969 178.022 176.000 0.089 0.000 0.974 56 Q CA 2.508 58.394 55.803 0.138 0.000 0.840 56 Q CB -0.756 28.085 28.738 0.172 0.000 0.898 56 Q HN 0.281 nan 8.270 nan 0.000 0.430 57 T N 0.579 115.174 114.554 0.069 0.000 2.746 57 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 57 T C 1.496 176.184 174.700 -0.021 0.000 1.039 57 T CA 1.496 63.607 62.100 0.018 0.000 1.142 57 T CB -0.358 68.507 68.868 -0.004 0.000 0.866 57 T HN 0.417 nan 8.240 nan 0.000 0.444 58 E N 1.207 121.366 120.200 -0.068 0.000 2.051 58 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 58 E C 2.025 178.616 176.600 -0.016 0.000 0.991 58 E CA 0.888 57.243 56.400 -0.075 0.000 0.799 58 E CB -0.714 28.897 29.700 -0.148 0.000 0.748 58 E HN 0.343 nan 8.360 nan 0.000 0.449 59 L N 0.283 121.516 121.223 0.016 0.000 1.990 59 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 59 L C 2.211 179.093 176.870 0.019 0.000 1.072 59 L CA 1.778 56.635 54.840 0.029 0.000 0.755 59 L CB -0.568 41.519 42.059 0.046 0.000 0.889 59 L HN 0.260 nan 8.230 nan 0.000 0.432 60 I N -0.751 119.832 120.570 0.022 0.000 2.226 60 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 60 I C 2.526 178.648 176.117 0.008 0.000 1.100 60 I CA 1.297 62.608 61.300 0.018 0.000 1.374 60 I CB -1.364 36.651 38.000 0.024 0.000 1.057 60 I HN 0.446 nan 8.210 nan 0.000 0.413 61 Q N 1.488 121.289 119.800 0.001 0.000 2.119 61 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 61 Q C 2.439 178.438 176.000 -0.002 0.000 0.972 61 Q CA 2.295 58.096 55.803 -0.004 0.000 0.847 61 Q CB -0.308 28.422 28.738 -0.013 0.000 0.903 61 Q HN 0.601 nan 8.270 nan 0.000 0.433 62 S N -0.343 115.356 115.700 -0.001 0.000 2.370 62 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 62 S C 1.964 176.567 174.600 0.005 0.000 1.033 62 S CA 1.444 59.645 58.200 0.002 0.000 1.011 62 S CB -0.566 62.638 63.200 0.006 0.000 0.852 62 S HN 0.589 nan 8.310 nan 0.000 0.457 63 E N 1.744 121.948 120.200 0.006 0.000 2.047 63 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 63 E C 2.220 178.823 176.600 0.005 0.000 0.987 63 E CA 0.936 57.340 56.400 0.006 0.000 0.799 63 E CB -0.633 29.071 29.700 0.008 0.000 0.752 63 E HN 0.644 nan 8.360 nan 0.000 0.449 64 A N 1.437 124.259 122.820 0.004 0.000 1.917 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 64 A C 2.185 179.770 177.584 0.002 0.000 1.182 64 A CA 1.717 53.756 52.037 0.002 0.000 0.633 64 A CB -0.614 18.387 19.000 0.001 0.000 0.819 64 A HN 0.222 nan 8.150 nan 0.000 0.448 65 R N -1.724 118.776 120.500 0.001 0.000 2.241 65 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 65 R C 1.339 177.640 176.300 0.002 0.000 1.101 65 R CA 0.734 56.835 56.100 0.001 0.000 0.995 65 R CB -0.259 30.042 30.300 0.000 0.000 0.870 65 R HN 0.840 nan 8.270 nan 0.000 0.463 66 G N 0.996 109.798 108.800 0.003 0.000 2.138 66 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 66 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 66 G C -0.420 174.482 174.900 0.005 0.000 0.998 66 G CA -0.402 44.700 45.100 0.004 0.000 0.668 66 G HN 0.337 nan 8.290 nan 0.000 0.516 67 E N 0.092 120.296 120.200 0.005 0.000 2.283 67 E HA 0.507 4.857 4.350 -0.000 0.000 0.278 67 E C 0.077 176.682 176.600 0.007 0.000 1.027 67 E CA -0.510 55.894 56.400 0.007 0.000 0.843 67 E CB 0.949 30.654 29.700 0.008 0.000 1.062 67 E HN 0.090 nan 8.360 nan 0.000 0.401 68 K N 1.634 122.038 120.400 0.008 0.000 2.248 68 K HA 0.202 4.521 4.320 -0.000 0.000 0.281 68 K C -1.027 175.579 176.600 0.008 0.000 1.054 68 K CA -0.137 56.154 56.287 0.007 0.000 0.903 68 K CB 1.108 33.611 32.500 0.006 0.000 1.077 68 K HN 0.289 nan 8.250 nan 0.000 0.474 69 T N 3.764 118.323 114.554 0.008 0.000 2.837 69 T HA 0.146 4.496 4.350 -0.000 0.000 0.285 69 T C -0.719 173.984 174.700 0.005 0.000 0.984 69 T CA -0.755 61.349 62.100 0.008 0.000 1.049 69 T CB 0.721 69.594 68.868 0.008 0.000 0.947 69 T HN 0.609 nan 8.240 nan 0.000 0.472 70 E N 3.497 123.699 120.200 0.003 0.000 2.351 70 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 70 E C -0.375 176.222 176.600 -0.005 0.000 1.031 70 E CA -0.592 55.808 56.400 0.000 0.000 0.911 70 E CB 0.312 30.012 29.700 0.001 0.000 0.986 70 E HN 0.319 nan 8.360 nan 0.000 0.446 71 I N 3.865 124.433 120.570 -0.004 0.000 2.452 71 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 71 I C 0.449 176.559 176.117 -0.011 0.000 1.079 71 I CA -0.005 61.291 61.300 -0.007 0.000 1.387 71 I CB -0.057 37.941 38.000 -0.003 0.000 1.404 71 I HN 0.671 nan 8.210 nan 0.000 0.522 72 S N 4.901 120.590 115.700 -0.019 0.000 2.634 72 S HA 0.546 5.016 4.470 -0.000 0.000 0.296 72 S C 0.884 175.471 174.600 -0.022 0.000 1.104 72 S CA -0.845 57.340 58.200 -0.026 0.000 0.920 72 S CB 2.075 65.249 63.200 -0.043 0.000 1.111 72 S HN 0.250 nan 8.310 nan 0.000 0.493 73 V N 1.083 120.983 119.914 -0.023 0.000 2.332 73 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 73 V C 2.367 178.460 176.094 -0.001 0.000 1.055 73 V CA 2.063 64.353 62.300 -0.015 0.000 1.038 73 V CB -1.017 30.786 31.823 -0.033 0.000 0.651 73 V HN 0.815 nan 8.190 nan 0.000 0.450 74 L N -0.500 120.697 121.223 -0.042 0.000 2.042 74 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 74 L C 2.195 179.041 176.870 -0.040 0.000 1.076 74 L CA 1.888 56.693 54.840 -0.059 0.000 0.749 74 L CB -0.614 41.319 42.059 -0.209 0.000 0.893 74 L HN 0.334 nan 8.230 nan 0.000 0.432 75 L N -0.768 120.420 121.223 -0.058 0.000 2.017 75 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 75 L C 2.318 179.188 176.870 -0.000 0.000 1.073 75 L CA 1.785 56.600 54.840 -0.042 0.000 0.745 75 L CB -0.487 41.550 42.059 -0.038 0.000 0.894 75 L HN 0.263 nan 8.230 nan 0.000 0.432 76 I N -0.940 119.641 120.570 0.019 0.000 2.163 76 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 76 I C 2.607 178.766 176.117 0.069 0.000 1.085 76 I CA 1.728 63.048 61.300 0.034 0.000 1.347 76 I CB -0.649 37.369 38.000 0.031 0.000 1.044 76 I HN 0.466 nan 8.210 nan 0.000 0.408 77 H N 1.058 120.123 119.070 -0.007 0.000 2.353 77 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 77 H C 2.255 177.644 175.328 0.102 0.000 1.090 77 H CA 1.574 57.643 56.048 0.035 0.000 1.327 77 H CB 0.276 30.065 29.762 0.047 0.000 1.383 77 H HN 0.364 nan 8.280 nan 0.000 0.508 78 A N 0.934 123.763 122.820 0.014 0.000 1.933 78 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 78 A C 2.373 179.942 177.584 -0.026 0.000 1.175 78 A CA 1.247 53.258 52.037 -0.043 0.000 0.628 78 A CB -0.292 18.669 19.000 -0.065 0.000 0.814 78 A HN 0.444 nan 8.150 nan 0.000 0.444 79 Q N 0.172 119.962 119.800 -0.016 0.000 2.079 79 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 79 Q C 1.523 177.507 176.000 -0.027 0.000 0.974 79 Q CA 1.600 57.397 55.803 -0.009 0.000 0.840 79 Q CB -0.513 28.226 28.738 0.001 0.000 0.898 79 Q HN 0.634 nan 8.270 nan 0.000 0.430 80 D N -0.176 120.188 120.400 -0.060 0.000 2.104 80 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 80 D C 1.875 178.076 176.300 -0.165 0.000 0.994 80 D CA 1.009 54.940 54.000 -0.116 0.000 0.830 80 D CB -0.249 40.460 40.800 -0.152 0.000 0.959 80 D HN 0.369 nan 8.370 nan 0.000 0.452 81 H N -0.025 118.934 119.070 -0.185 0.000 2.353 81 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 81 H C 1.343 176.611 175.328 -0.100 0.000 1.090 81 H CA 0.282 56.227 56.048 -0.171 0.000 1.327 81 H CB -0.413 29.200 29.762 -0.248 0.000 1.383 81 H HN 0.136 nan 8.280 nan 0.000 0.508 85 A N 2.123 124.960 122.820 0.027 0.000 1.883 85 A HA 0.013 4.332 4.320 -0.000 0.000 0.217 85 A C 2.068 179.683 177.584 0.053 0.000 1.186 85 A CA 1.347 53.411 52.037 0.045 0.000 0.624 85 A CB -0.788 18.237 19.000 0.042 0.000 0.822 85 A HN 0.383 nan 8.150 nan 0.000 0.444 86 I N -0.506 120.092 120.570 0.047 0.000 2.208 86 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 86 I C 2.569 178.727 176.117 0.069 0.000 1.097 86 I CA 1.853 63.194 61.300 0.068 0.000 1.363 86 I CB -0.608 37.441 38.000 0.082 0.000 1.051 86 I HN 0.272 nan 8.210 nan 0.000 0.413 87 T N 0.207 114.795 114.554 0.056 0.000 2.812 87 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 87 T C 2.022 176.767 174.700 0.075 0.000 1.042 87 T CA 1.064 63.199 62.100 0.058 0.000 1.140 87 T CB -0.172 68.722 68.868 0.044 0.000 0.870 87 T HN 0.087 nan 8.240 nan 0.000 0.445 88 V N 1.632 121.589 119.914 0.072 0.000 2.343 88 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 88 V C 2.515 178.673 176.094 0.106 0.000 1.051 88 V CA 1.643 63.994 62.300 0.086 0.000 1.036 88 V CB -0.504 31.356 31.823 0.062 0.000 0.654 88 V HN 0.428 nan 8.190 nan 0.000 0.451 89 K N 0.108 120.566 120.400 0.097 0.000 2.026 89 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 89 K C 2.256 178.921 176.600 0.108 0.000 1.048 89 K CA 2.152 58.503 56.287 0.106 0.000 0.929 89 K CB -0.177 32.382 32.500 0.098 0.000 0.713 89 K HN 0.578 nan 8.250 nan 0.000 0.439 90 E N 0.411 120.668 120.200 0.095 0.000 2.118 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 90 E C 1.990 178.647 176.600 0.094 0.000 0.992 90 E CA 1.175 57.625 56.400 0.083 0.000 0.804 90 E CB 0.013 29.753 29.700 0.066 0.000 0.741 90 E HN 0.339 nan 8.360 nan 0.000 0.458 91 L N -0.082 121.216 121.223 0.125 0.000 2.209 91 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 91 L C 2.605 179.662 176.870 0.312 0.000 1.094 91 L CA 0.590 55.529 54.840 0.165 0.000 0.790 91 L CB -0.333 41.846 42.059 0.200 0.000 0.932 91 L HN 0.191 nan 8.230 nan 0.000 0.447 92 A N 0.570 123.574 122.820 0.307 0.000 1.908 92 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 92 A C 2.561 180.315 177.584 0.283 0.000 1.181 92 A CA 1.882 54.116 52.037 0.329 0.000 0.627 92 A CB -0.739 18.371 19.000 0.184 0.000 0.818 92 A HN 0.388 nan 8.150 nan 0.000 0.445 93 A N -0.432 122.498 122.820 0.184 0.000 1.917 93 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 93 A C 1.921 179.577 177.584 0.121 0.000 1.182 93 A CA 1.954 54.072 52.037 0.135 0.000 0.633 93 A CB -0.448 18.608 19.000 0.092 0.000 0.819 93 A HN 0.482 nan 8.150 nan 0.000 0.448 94 E N -0.841 119.411 120.200 0.088 0.000 2.107 94 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 94 E C 1.692 178.271 176.600 -0.034 0.000 0.982 94 E CA 0.766 57.157 56.400 -0.015 0.000 0.809 94 E CB -0.498 29.134 29.700 -0.113 0.000 0.756 94 E HN 0.694 nan 8.360 nan 0.000 0.459 95 F N 0.954 120.951 119.950 0.079 0.000 2.102 95 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 95 F C 2.354 178.287 175.800 0.221 0.000 1.105 95 F CA 0.927 59.002 58.000 0.125 0.000 1.239 95 F CB -0.451 38.652 39.000 0.171 0.000 0.991 95 F HN -0.041 nan 8.300 nan 0.000 0.474 96 I N -0.254 120.549 120.570 0.388 0.000 2.179 96 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 96 I C 2.057 178.307 176.117 0.222 0.000 1.088 96 I CA 1.817 63.302 61.300 0.308 0.000 1.357 96 I CB -0.550 37.573 38.000 0.206 0.000 1.051 96 I HN 0.052 nan 8.210 nan 0.000 0.409 97 D N 0.555 121.039 120.400 0.140 0.000 2.158 97 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 97 D C 1.987 178.325 176.300 0.064 0.000 0.995 97 D CA 1.017 55.066 54.000 0.081 0.000 0.846 97 D CB 0.098 40.923 40.800 0.042 0.000 0.941 97 D HN 0.102 nan 8.370 nan 0.000 0.456 98 L N -0.536 120.713 121.223 0.043 0.000 2.044 98 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 98 L C 1.606 178.462 176.870 -0.022 0.000 1.075 98 L CA 1.621 56.439 54.840 -0.037 0.000 0.747 98 L CB -0.942 41.035 42.059 -0.138 0.000 0.903 98 L HN 0.167 nan 8.230 nan 0.000 0.435 99 Y N 0.319 120.664 120.300 0.075 0.000 2.207 99 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 99 Y C 2.500 178.432 175.900 0.054 0.000 1.156 99 Y CA 1.817 59.961 58.100 0.074 0.000 1.182 99 Y CB -0.371 38.145 38.460 0.094 0.000 0.979 99 Y HN 0.223 nan 8.280 nan 0.000 0.521 100 K N 0.074 120.592 120.400 0.196 0.000 2.002 100 K HA -0.222 4.097 4.320 -0.000 0.000 0.209 100 K C 2.152 178.798 176.600 0.077 0.000 1.048 100 K CA 1.596 57.954 56.287 0.119 0.000 0.930 100 K CB -0.216 32.338 32.500 0.091 0.000 0.714 100 K HN 0.150 nan 8.250 nan 0.000 0.438 101 K N 1.377 121.808 120.400 0.052 0.000 2.044 101 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 101 K C 2.072 178.686 176.600 0.024 0.000 1.049 101 K CA 1.371 57.672 56.287 0.025 0.000 0.927 101 K CB -0.141 32.360 32.500 0.002 0.000 0.713 101 K HN 0.054 nan 8.250 nan 0.000 0.443 102 L N 0.519 121.757 121.223 0.024 0.000 2.046 102 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 102 L C 2.263 179.162 176.870 0.049 0.000 1.077 102 L CA 1.210 56.065 54.840 0.025 0.000 0.747 102 L CB -0.313 41.752 42.059 0.010 0.000 0.896 102 L HN 0.187 nan 8.230 nan 0.000 0.432 103 E N 0.147 120.392 120.200 0.075 0.000 2.208 103 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 103 E C 2.133 178.762 176.600 0.048 0.000 0.988 103 E CA 0.951 57.393 56.400 0.070 0.000 0.828 103 E CB -0.263 29.490 29.700 0.088 0.000 0.763 103 E HN 0.370 nan 8.360 nan 0.000 0.478 104 A N 0.519 123.363 122.820 0.041 0.000 2.225 104 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 104 A C 0.623 178.221 177.584 0.023 0.000 1.164 104 A CA 0.814 52.869 52.037 0.029 0.000 0.710 104 A CB -0.212 18.803 19.000 0.025 0.000 0.780 104 A HN 0.003 nan 8.150 nan 0.000 0.473 105 K N -0.827 119.588 120.400 0.025 0.000 2.207 105 K HA 0.578 4.898 4.320 -0.000 0.000 0.255 105 K C 0.035 176.648 176.600 0.022 0.000 0.941 105 K CA 0.015 56.314 56.287 0.020 0.000 0.825 105 K CB 1.967 34.476 32.500 0.015 0.000 1.119 105 K HN 0.224 nan 8.250 nan 0.000 0.430 106 G N 0.000 108.811 108.800 0.018 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.111 45.100 0.019 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925