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 1gd8_1_D DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.549 174.600 -0.085 0.000 1.055 14 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 14 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 15 S N 1.758 117.427 115.700 -0.052 0.000 2.423 15 S HA -0.043 4.427 4.470 0.000 0.000 0.231 15 S C 1.572 176.033 174.600 -0.231 0.000 1.014 15 S CA 1.164 59.284 58.200 -0.133 0.000 0.965 15 S CB -1.078 62.040 63.200 -0.137 0.000 0.785 15 S HN 0.639 nan 8.310 nan 0.000 0.495 16 H N 0.996 119.991 119.070 -0.125 0.000 2.436 16 H HA 0.210 4.766 4.556 0.000 0.000 0.294 16 H C 2.315 177.516 175.328 -0.212 0.000 1.048 16 H CA 1.071 57.040 56.048 -0.130 0.000 1.353 16 H CB -0.009 29.697 29.762 -0.095 0.000 1.414 16 H HN 0.266 nan 8.280 nan 0.000 0.536 17 R N 0.723 121.103 120.500 -0.200 0.000 2.066 17 R HA -0.066 4.274 4.340 0.000 0.000 0.232 17 R C 2.462 178.250 176.300 -0.852 0.000 1.131 17 R CA 0.322 56.119 56.100 -0.505 0.000 0.955 17 R CB -0.710 29.287 30.300 -0.505 0.000 0.851 17 R HN 0.253 nan 8.270 nan 0.000 0.432 18 L N 0.397 121.253 121.223 -0.613 0.000 2.042 18 L HA -0.137 4.203 4.340 0.000 0.000 0.210 18 L C 2.380 179.062 176.870 -0.314 0.000 1.076 18 L CA 1.931 56.479 54.840 -0.486 0.000 0.749 18 L CB -1.302 40.623 42.059 -0.222 0.000 0.893 18 L HN 0.144 nan 8.230 nan 0.000 0.432 19 A N -0.551 122.129 122.820 -0.234 0.000 1.933 19 A HA -0.195 4.125 4.320 0.000 0.000 0.218 19 A C 2.327 179.852 177.584 -0.099 0.000 1.175 19 A CA 1.222 53.177 52.037 -0.136 0.000 0.628 19 A CB -0.522 18.392 19.000 -0.144 0.000 0.814 19 A HN 0.367 nan 8.150 nan 0.000 0.444 20 L N -1.341 119.796 121.223 -0.143 0.000 1.988 20 L HA -0.171 4.169 4.340 0.000 0.000 0.207 20 L C 2.512 179.405 176.870 0.038 0.000 1.071 20 L CA 1.893 56.703 54.840 -0.048 0.000 0.744 20 L CB -0.805 41.218 42.059 -0.060 0.000 0.893 20 L HN 0.611 nan 8.230 nan 0.000 0.433 21 Y N -0.117 120.032 120.300 -0.252 0.000 2.102 21 Y HA -0.389 4.161 4.550 0.000 0.000 0.280 21 Y C 2.976 178.748 175.900 -0.213 0.000 1.178 21 Y CA 1.375 59.212 58.100 -0.437 0.000 1.146 21 Y CB -0.346 37.379 38.460 -1.224 0.000 0.968 21 Y HN 0.299 nan 8.280 nan 0.000 0.504 22 R N 0.803 121.317 120.500 0.023 0.000 2.073 22 R HA -0.180 4.160 4.340 0.000 0.000 0.234 22 R C 1.763 178.158 176.300 0.159 0.000 1.134 22 R CA 1.838 58.055 56.100 0.195 0.000 0.952 22 R CB -0.184 30.196 30.300 0.133 0.000 0.850 22 R HN 0.337 nan 8.270 nan 0.000 0.433 23 N N 0.755 119.513 118.700 0.096 0.000 2.142 23 N HA -0.159 4.581 4.740 0.000 0.000 0.186 23 N C 1.778 177.355 175.510 0.111 0.000 1.023 23 N CA 1.365 54.469 53.050 0.089 0.000 0.852 23 N CB -0.281 38.241 38.487 0.058 0.000 0.998 23 N HN 0.426 nan 8.380 nan 0.000 0.424 24 Q N 0.422 120.294 119.800 0.121 0.000 2.079 24 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 24 Q C 2.087 178.178 176.000 0.151 0.000 0.974 24 Q CA 1.387 57.265 55.803 0.126 0.000 0.840 24 Q CB -0.171 28.639 28.738 0.120 0.000 0.898 24 Q HN 0.381 nan 8.270 nan 0.000 0.430 25 A N 1.693 124.636 122.820 0.205 0.000 1.902 25 A HA -0.212 4.108 4.320 0.000 0.000 0.217 25 A C 1.962 179.639 177.584 0.155 0.000 1.181 25 A CA 1.469 53.640 52.037 0.224 0.000 0.623 25 A CB -0.293 18.936 19.000 0.382 0.000 0.818 25 A HN 0.180 nan 8.150 nan 0.000 0.443 26 K N -0.030 120.457 120.400 0.146 0.000 2.032 26 K HA -0.104 4.216 4.320 0.000 0.000 0.209 26 K C 2.349 179.001 176.600 0.085 0.000 1.048 26 K CA 1.686 58.032 56.287 0.100 0.000 0.927 26 K CB -0.246 32.309 32.500 0.092 0.000 0.712 26 K HN 0.451 nan 8.250 nan 0.000 0.441 27 S N 1.559 117.340 115.700 0.135 0.000 2.382 27 S HA -0.096 4.375 4.470 0.000 0.000 0.228 27 S C 1.725 176.467 174.600 0.236 0.000 1.027 27 S CA 0.765 59.107 58.200 0.236 0.000 0.991 27 S CB -0.200 63.147 63.200 0.244 0.000 0.823 27 S HN 0.255 nan 8.310 nan 0.000 0.469 28 L N 1.261 122.576 121.223 0.155 0.000 2.056 28 L HA -0.028 4.312 4.340 0.000 0.000 0.207 28 L C 1.868 178.789 176.870 0.085 0.000 1.078 28 L CA 1.601 56.516 54.840 0.125 0.000 0.749 28 L CB -0.788 41.335 42.059 0.106 0.000 0.901 28 L HN 0.273 nan 8.230 nan 0.000 0.433 29 L N -0.187 121.071 121.223 0.058 0.000 2.141 29 L HA -0.121 4.219 4.340 0.000 0.000 0.209 29 L C 2.546 179.399 176.870 -0.029 0.000 1.094 29 L CA 1.527 56.382 54.840 0.024 0.000 0.763 29 L CB -1.581 40.493 42.059 0.025 0.000 0.908 29 L HN 0.259 nan 8.230 nan 0.000 0.437 30 T N -1.617 112.874 114.554 -0.104 0.000 2.706 30 T HA -0.089 4.261 4.350 0.000 0.000 0.255 30 T C 1.678 176.193 174.700 -0.308 0.000 1.048 30 T CA 1.076 63.003 62.100 -0.288 0.000 1.153 30 T CB -0.171 68.346 68.868 -0.585 0.000 0.865 30 T HN 0.364 nan 8.240 nan 0.000 0.414 31 H N 0.087 119.176 119.070 0.032 0.000 2.544 31 H HA 0.276 4.832 4.556 0.000 0.000 0.269 31 H C 2.123 177.469 175.328 0.031 0.000 0.970 31 H CA 0.829 56.894 56.048 0.029 0.000 1.219 31 H CB 0.039 29.818 29.762 0.028 0.000 1.421 31 H HN 0.604 nan 8.280 nan 0.000 0.555 32 G N 1.005 109.877 108.800 0.121 0.000 2.217 32 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 32 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 32 G C 0.500 175.454 174.900 0.091 0.000 0.990 32 G CA 0.329 45.483 45.100 0.090 0.000 0.627 32 G HN 0.577 nan 8.290 nan 0.000 0.522 33 R N -0.713 119.852 120.500 0.107 0.000 2.663 33 R HA 0.740 5.080 4.340 0.000 0.000 0.267 33 R C -2.107 174.240 176.300 0.078 0.000 1.038 33 R CA -0.912 55.236 56.100 0.079 0.000 0.886 33 R CB 1.249 31.584 30.300 0.059 0.000 1.249 33 R HN 0.305 nan 8.270 nan 0.000 0.463 34 I N 1.224 121.828 120.570 0.057 0.000 3.006 34 I HA 0.450 4.620 4.170 0.000 0.000 0.306 34 I C -1.274 174.862 176.117 0.030 0.000 1.250 34 I CA -0.360 60.967 61.300 0.045 0.000 0.996 34 I CB 2.859 40.898 38.000 0.064 0.000 1.261 34 I HN 0.775 nan 8.210 nan 0.000 0.442 35 T N 4.030 118.597 114.554 0.021 0.000 2.879 35 T HA 0.814 5.164 4.350 0.000 0.000 0.290 35 T C -0.175 174.535 174.700 0.017 0.000 0.993 35 T CA -0.501 61.609 62.100 0.016 0.000 0.975 35 T CB 1.821 70.695 68.868 0.009 0.000 0.981 35 T HN 0.777 nan 8.240 nan 0.000 0.439 36 T N -1.338 113.227 114.554 0.019 0.000 2.606 36 T HA 0.627 4.977 4.350 0.000 0.000 0.289 36 T C 0.159 174.869 174.700 0.017 0.000 1.113 36 T CA -0.870 61.242 62.100 0.020 0.000 1.106 36 T CB 0.315 69.201 68.868 0.029 0.000 1.611 36 T HN 0.643 nan 8.240 nan 0.000 0.471 37 T N -0.488 114.078 114.554 0.019 0.000 2.860 37 T HA 0.404 4.754 4.350 0.000 0.000 0.299 37 T C 1.480 176.189 174.700 0.015 0.000 1.045 37 T CA -0.429 61.681 62.100 0.016 0.000 1.071 37 T CB 0.591 69.469 68.868 0.018 0.000 0.985 37 T HN 0.411 nan 8.240 nan 0.000 0.537 38 V N 2.716 122.637 119.914 0.011 0.000 2.287 38 V HA -0.080 4.040 4.120 0.000 0.000 0.248 38 V C -0.465 175.634 176.094 0.009 0.000 1.053 38 V CA 1.737 64.042 62.300 0.008 0.000 1.027 38 V CB -1.605 30.221 31.823 0.005 0.000 0.646 38 V HN 0.770 nan 8.190 nan 0.000 0.447 39 P HA -0.145 nan 4.420 nan 0.000 0.214 39 P C 1.650 178.966 177.300 0.026 0.000 1.162 39 P CA 1.432 64.543 63.100 0.019 0.000 0.879 39 P CB -0.073 31.640 31.700 0.022 0.000 0.786 40 K N -0.564 119.857 120.400 0.036 0.000 2.152 40 K HA -0.117 4.204 4.320 0.000 0.000 0.206 40 K C 2.092 178.704 176.600 0.020 0.000 1.048 40 K CA 1.508 57.827 56.287 0.053 0.000 0.933 40 K CB -0.612 31.923 32.500 0.059 0.000 0.721 40 K HN 0.054 nan 8.250 nan 0.000 0.447 41 A N 1.702 124.528 122.820 0.010 0.000 1.898 41 A HA -0.151 4.169 4.320 0.000 0.000 0.216 41 A C 1.797 179.369 177.584 -0.020 0.000 1.181 41 A CA 1.260 53.297 52.037 -0.001 0.000 0.620 41 A CB -0.130 18.873 19.000 0.005 0.000 0.819 41 A HN 0.084 nan 8.150 nan 0.000 0.442 42 K N 0.235 120.625 120.400 -0.017 0.000 2.057 42 K HA -0.141 4.179 4.320 0.000 0.000 0.206 42 K C 1.715 178.285 176.600 -0.050 0.000 1.050 42 K CA 1.568 57.840 56.287 -0.026 0.000 0.935 42 K CB -0.400 32.092 32.500 -0.013 0.000 0.715 42 K HN 0.688 nan 8.250 nan 0.000 0.439 43 E N 1.120 121.282 120.200 -0.063 0.000 2.150 43 E HA -0.080 4.270 4.350 0.000 0.000 0.193 43 E C 2.129 178.513 176.600 -0.361 0.000 0.985 43 E CA 0.390 56.703 56.400 -0.145 0.000 0.814 43 E CB -0.046 29.634 29.700 -0.034 0.000 0.752 43 E HN 0.160 nan 8.360 nan 0.000 0.466 44 L N 1.257 122.312 121.223 -0.280 0.000 2.044 44 L HA -0.158 4.182 4.340 0.000 0.000 0.205 44 L C 2.763 179.601 176.870 -0.053 0.000 1.075 44 L CA 1.458 56.160 54.840 -0.229 0.000 0.747 44 L CB -0.198 41.812 42.059 -0.081 0.000 0.903 44 L HN 0.077 nan 8.230 nan 0.000 0.435 45 R N -0.135 120.340 120.500 -0.041 0.000 2.117 45 R HA -0.144 4.197 4.340 0.000 0.000 0.243 45 R C 1.996 178.290 176.300 -0.010 0.000 1.143 45 R CA 1.811 57.900 56.100 -0.017 0.000 0.968 45 R CB -1.174 29.109 30.300 -0.029 0.000 0.863 45 R HN 0.305 nan 8.270 nan 0.000 0.444 46 G N -0.247 108.539 108.800 -0.022 0.000 2.403 46 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 46 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 46 G C 1.194 176.140 174.900 0.078 0.000 1.154 46 G CA 0.450 45.551 45.100 0.002 0.000 0.784 46 G HN 0.371 nan 8.290 nan 0.000 0.538 47 F N 1.557 121.438 119.950 -0.114 0.000 2.075 47 F HA -0.076 4.451 4.527 0.000 0.000 0.297 47 F C 2.658 178.527 175.800 0.115 0.000 1.113 47 F CA 1.351 59.344 58.000 -0.011 0.000 1.218 47 F CB -0.405 38.461 39.000 -0.225 0.000 0.984 47 F HN 0.002 nan 8.300 nan 0.000 0.472 48 V N 0.359 120.259 119.914 -0.022 0.000 2.358 48 V HA -0.275 3.845 4.120 0.000 0.000 0.246 48 V C 2.086 178.141 176.094 -0.064 0.000 1.047 48 V CA 2.117 64.350 62.300 -0.113 0.000 1.035 48 V CB -0.810 31.018 31.823 0.008 0.000 0.658 48 V HN 0.226 nan 8.190 nan 0.000 0.452 49 D N -0.593 119.826 120.400 0.031 0.000 2.149 49 D HA -0.207 4.433 4.640 0.000 0.000 0.198 49 D C 2.021 178.410 176.300 0.149 0.000 0.990 49 D CA 1.791 55.875 54.000 0.139 0.000 0.839 49 D CB -0.324 40.491 40.800 0.024 0.000 0.948 49 D HN 0.745 nan 8.370 nan 0.000 0.460 50 H N 0.381 119.427 119.070 -0.039 0.000 2.321 50 H HA -0.025 4.531 4.556 0.000 0.000 0.300 50 H C 2.015 177.303 175.328 -0.066 0.000 1.087 50 H CA 1.423 57.433 56.048 -0.063 0.000 1.319 50 H CB -0.579 29.123 29.762 -0.099 0.000 1.379 50 H HN 0.119 nan 8.280 nan 0.000 0.501 51 L N -0.270 120.589 121.223 -0.606 0.000 2.109 51 L HA -0.067 4.273 4.340 0.000 0.000 0.207 51 L C 2.564 179.233 176.870 -0.335 0.000 1.086 51 L CA 1.113 55.590 54.840 -0.605 0.000 0.760 51 L CB -0.283 41.452 42.059 -0.540 0.000 0.910 51 L HN 0.337 nan 8.230 nan 0.000 0.437 52 I N -1.147 119.285 120.570 -0.228 0.000 2.394 52 I HA -0.290 3.880 4.170 0.000 0.000 0.251 52 I C 2.638 178.583 176.117 -0.287 0.000 1.136 52 I CA 0.885 62.013 61.300 -0.286 0.000 1.425 52 I CB -0.554 37.222 38.000 -0.373 0.000 1.079 52 I HN 0.370 nan 8.210 nan 0.000 0.425 53 H N 1.768 120.740 119.070 -0.164 0.000 2.321 53 H HA -0.141 4.416 4.556 0.000 0.000 0.300 53 H C 2.300 177.540 175.328 -0.147 0.000 1.087 53 H CA 1.708 57.722 56.048 -0.057 0.000 1.319 53 H CB 0.030 29.839 29.762 0.079 0.000 1.379 53 H HN 0.278 nan 8.280 nan 0.000 0.501 54 L N 0.191 121.364 121.223 -0.084 0.000 2.093 54 L HA -0.123 4.217 4.340 0.000 0.000 0.208 54 L C 3.053 179.690 176.870 -0.389 0.000 1.085 54 L CA 0.936 55.694 54.840 -0.135 0.000 0.755 54 L CB -0.486 41.520 42.059 -0.088 0.000 0.904 54 L HN 0.271 nan 8.230 nan 0.000 0.435 55 A N -0.280 122.158 122.820 -0.637 0.000 2.015 55 A HA -0.154 4.166 4.320 0.000 0.000 0.219 55 A C 2.310 179.403 177.584 -0.818 0.000 1.163 55 A CA 1.226 52.491 52.037 -1.286 0.000 0.646 55 A CB -0.210 18.219 19.000 -0.952 0.000 0.806 55 A HN 0.289 nan 8.150 nan 0.000 0.448 56 K N -0.740 119.361 120.400 -0.498 0.000 2.062 56 K HA -0.041 4.279 4.320 0.000 0.000 0.205 56 K C 2.212 178.651 176.600 -0.268 0.000 1.051 56 K CA 0.934 57.012 56.287 -0.348 0.000 0.941 56 K CB -0.146 32.162 32.500 -0.320 0.000 0.719 56 K HN 0.368 nan 8.250 nan 0.000 0.440 57 R N 0.860 121.194 120.500 -0.276 0.000 2.193 57 R HA -0.075 4.265 4.340 0.000 0.000 0.229 57 R C 0.635 176.901 176.300 -0.057 0.000 1.110 57 R CA 0.770 56.780 56.100 -0.151 0.000 0.988 57 R CB -0.423 29.808 30.300 -0.113 0.000 0.871 57 R HN 0.331 nan 8.270 nan 0.000 0.458 58 G N 3.037 111.781 108.800 -0.093 0.000 2.359 58 G HA2 -0.281 3.679 3.960 0.000 0.000 0.278 58 G HA3 -0.281 3.679 3.960 0.000 0.000 0.278 58 G C -0.389 174.672 174.900 0.269 0.000 0.872 58 G CA 1.109 46.329 45.100 0.200 0.000 1.185 58 G HN 0.662 nan 8.290 nan 0.000 0.474 59 D N -0.988 119.547 120.400 0.226 0.000 2.654 59 D HA 0.386 5.026 4.640 0.000 0.000 0.255 59 D C 1.941 178.266 176.300 0.043 0.000 1.101 59 D CA -0.541 53.520 54.000 0.102 0.000 1.116 59 D CB 0.202 41.042 40.800 0.068 0.000 1.348 59 D HN 0.240 nan 8.370 nan 0.000 0.609 60 L N -0.845 120.328 121.223 -0.084 0.000 2.043 60 L HA -0.194 4.146 4.340 0.000 0.000 0.212 60 L C 2.325 179.085 176.870 -0.184 0.000 1.075 60 L CA 1.167 55.890 54.840 -0.196 0.000 0.752 60 L CB -1.234 40.630 42.059 -0.324 0.000 0.891 60 L HN 0.351 nan 8.230 nan 0.000 0.432 61 H N 0.601 119.698 119.070 0.044 0.000 2.403 61 H HA 0.123 4.679 4.556 0.000 0.000 0.298 61 H C 2.504 177.882 175.328 0.083 0.000 1.059 61 H CA 1.268 57.348 56.048 0.053 0.000 1.363 61 H CB -0.062 29.732 29.762 0.052 0.000 1.410 61 H HN 0.444 nan 8.280 nan 0.000 0.528 62 A N 1.298 124.255 122.820 0.228 0.000 1.877 62 A HA -0.186 4.134 4.320 0.000 0.000 0.216 62 A C 2.468 180.237 177.584 0.309 0.000 1.186 62 A CA 1.541 53.727 52.037 0.247 0.000 0.620 62 A CB -0.521 18.629 19.000 0.250 0.000 0.822 62 A HN 0.264 nan 8.150 nan 0.000 0.443 63 R N -0.802 119.843 120.500 0.241 0.000 2.152 63 R HA -0.113 4.227 4.340 0.000 0.000 0.232 63 R C 2.400 178.686 176.300 -0.023 0.000 1.117 63 R CA 1.526 57.587 56.100 -0.066 0.000 0.981 63 R CB -0.189 29.850 30.300 -0.435 0.000 0.870 63 R HN 0.596 nan 8.270 nan 0.000 0.451 64 R N -0.251 120.271 120.500 0.036 0.000 2.062 64 R HA -0.043 4.297 4.340 0.000 0.000 0.226 64 R C 1.751 178.099 176.300 0.080 0.000 1.125 64 R CA 0.860 56.987 56.100 0.045 0.000 0.966 64 R CB 0.008 30.351 30.300 0.072 0.000 0.861 64 R HN 0.155 nan 8.270 nan 0.000 0.433 65 L N 0.739 122.031 121.223 0.115 0.000 2.201 65 L HA -0.076 4.264 4.340 0.000 0.000 0.212 65 L C 2.340 179.280 176.870 0.116 0.000 1.105 65 L CA 1.096 56.011 54.840 0.124 0.000 0.775 65 L CB -0.869 41.278 42.059 0.145 0.000 0.913 65 L HN 0.119 nan 8.230 nan 0.000 0.440 66 V N -0.529 119.452 119.914 0.112 0.000 2.427 66 V HA -0.219 3.901 4.120 0.000 0.000 0.248 66 V C 2.515 178.662 176.094 0.088 0.000 1.051 66 V CA 0.896 63.248 62.300 0.087 0.000 1.048 66 V CB -0.231 31.707 31.823 0.192 0.000 0.666 66 V HN 0.325 nan 8.190 nan 0.000 0.456 67 L N 0.250 121.517 121.223 0.074 0.000 2.109 67 L HA -0.107 4.233 4.340 0.000 0.000 0.207 67 L C 2.617 179.528 176.870 0.069 0.000 1.086 67 L CA 1.863 56.734 54.840 0.051 0.000 0.760 67 L CB -0.649 41.417 42.059 0.012 0.000 0.910 67 L HN 0.307 nan 8.230 nan 0.000 0.437 68 R N -0.343 120.205 120.500 0.079 0.000 2.120 68 R HA -0.186 4.154 4.340 0.000 0.000 0.234 68 R C 1.608 177.980 176.300 0.121 0.000 1.123 68 R CA 1.871 58.023 56.100 0.087 0.000 0.975 68 R CB 0.091 30.444 30.300 0.088 0.000 0.866 68 R HN 0.352 nan 8.270 nan 0.000 0.446 69 D N -0.340 120.156 120.400 0.160 0.000 2.162 69 D HA 0.054 4.694 4.640 0.000 0.000 0.205 69 D C 0.039 176.489 176.300 0.250 0.000 0.964 69 D CA 0.773 54.925 54.000 0.254 0.000 0.847 69 D CB 0.321 41.312 40.800 0.319 0.000 0.988 69 D HN 0.101 nan 8.370 nan 0.000 0.480 70 L N 1.987 123.312 121.223 0.170 0.000 2.264 70 L HA 0.239 4.579 4.340 0.000 0.000 0.287 70 L C -0.094 176.834 176.870 0.098 0.000 1.039 70 L CA -0.413 54.515 54.840 0.146 0.000 0.829 70 L CB 1.360 43.483 42.059 0.108 0.000 1.211 70 L HN -0.131 nan 8.230 nan 0.000 0.427 71 Q N 2.955 122.807 119.800 0.087 0.000 2.938 71 Q HA 0.140 4.480 4.340 0.000 0.000 0.343 71 Q C -0.703 175.324 176.000 0.044 0.000 1.185 71 Q CA 0.126 55.963 55.803 0.057 0.000 0.939 71 Q CB -0.099 28.668 28.738 0.048 0.000 1.480 71 Q HN 0.427 nan 8.270 nan 0.000 0.442 72 D N -0.477 119.949 120.400 0.043 0.000 2.616 72 D HA 0.091 4.731 4.640 0.000 0.000 0.238 72 D C 0.650 176.963 176.300 0.021 0.000 1.354 72 D CA -0.517 53.501 54.000 0.031 0.000 0.970 72 D CB 1.684 42.506 40.800 0.037 0.000 1.369 72 D HN -0.123 nan 8.370 nan 0.000 0.585 73 V N 4.608 124.526 119.914 0.006 0.000 2.295 73 V HA -0.247 3.874 4.120 0.000 0.000 0.246 73 V C 2.145 178.235 176.094 -0.007 0.000 1.049 73 V CA 1.768 64.063 62.300 -0.009 0.000 1.024 73 V CB -0.399 31.413 31.823 -0.018 0.000 0.648 73 V HN 0.499 nan 8.190 nan 0.000 0.447 74 K N 0.364 120.762 120.400 -0.002 0.000 2.113 74 K HA -0.131 4.189 4.320 0.000 0.000 0.208 74 K C 1.935 178.539 176.600 0.008 0.000 1.047 74 K CA 1.466 57.752 56.287 -0.002 0.000 0.928 74 K CB -0.472 32.026 32.500 -0.004 0.000 0.716 74 K HN 0.362 nan 8.250 nan 0.000 0.446 75 L N -0.141 121.092 121.223 0.016 0.000 2.095 75 L HA -0.104 4.237 4.340 0.000 0.000 0.204 75 L C 2.150 179.051 176.870 0.052 0.000 1.080 75 L CA 0.602 55.459 54.840 0.028 0.000 0.759 75 L CB -0.444 41.634 42.059 0.032 0.000 0.914 75 L HN -0.040 nan 8.230 nan 0.000 0.439 76 V N 0.089 120.037 119.914 0.057 0.000 2.392 76 V HA -0.275 3.845 4.120 0.000 0.000 0.249 76 V C 2.658 178.831 176.094 0.132 0.000 1.059 76 V CA 1.691 64.053 62.300 0.105 0.000 1.051 76 V CB -0.700 31.146 31.823 0.039 0.000 0.658 76 V HN 0.419 nan 8.190 nan 0.000 0.455 77 R N 0.129 120.653 120.500 0.040 0.000 2.066 77 R HA -0.180 4.160 4.340 0.000 0.000 0.232 77 R C 2.456 178.803 176.300 0.080 0.000 1.131 77 R CA 1.663 57.780 56.100 0.029 0.000 0.955 77 R CB -0.424 29.869 30.300 -0.012 0.000 0.851 77 R HN 0.475 nan 8.270 nan 0.000 0.432 78 K N 1.293 121.725 120.400 0.053 0.000 2.044 78 K HA -0.167 4.153 4.320 0.000 0.000 0.210 78 K C 2.169 178.797 176.600 0.048 0.000 1.049 78 K CA 1.291 57.600 56.287 0.036 0.000 0.927 78 K CB -0.156 32.354 32.500 0.016 0.000 0.713 78 K HN 0.093 nan 8.250 nan 0.000 0.443 79 L N 0.003 121.271 121.223 0.074 0.000 1.971 79 L HA -0.230 4.110 4.340 0.000 0.000 0.215 79 L C 2.456 179.322 176.870 -0.007 0.000 1.072 79 L CA 1.638 56.494 54.840 0.027 0.000 0.758 79 L CB -0.482 41.600 42.059 0.038 0.000 0.889 79 L HN 0.184 nan 8.230 nan 0.000 0.433 80 F N 0.138 120.051 119.950 -0.062 0.000 2.102 80 F HA -0.241 4.287 4.527 0.000 0.000 0.298 80 F C 2.266 178.029 175.800 -0.063 0.000 1.105 80 F CA 1.583 59.545 58.000 -0.064 0.000 1.239 80 F CB -0.287 38.680 39.000 -0.055 0.000 0.991 80 F HN 0.183 nan 8.300 nan 0.000 0.474 81 D N -1.280 119.204 120.400 0.140 0.000 2.349 81 D HA -0.013 4.627 4.640 0.000 0.000 0.214 81 D C 1.606 177.905 176.300 -0.002 0.000 1.063 81 D CA 0.420 54.451 54.000 0.052 0.000 0.847 81 D CB 0.482 41.308 40.800 0.044 0.000 0.933 81 D HN 0.464 nan 8.370 nan 0.000 0.513 82 E N -0.106 120.084 120.200 -0.017 0.000 3.100 82 E HA -0.003 4.347 4.350 0.000 0.000 0.191 82 E C 1.710 178.252 176.600 -0.097 0.000 1.097 82 E CA -0.230 56.139 56.400 -0.050 0.000 1.339 82 E CB 0.510 30.191 29.700 -0.032 0.000 1.330 82 E HN -0.164 nan 8.360 nan 0.000 0.511 83 I N 2.035 122.554 120.570 -0.084 0.000 2.286 83 I HA -0.056 4.114 4.170 0.000 0.000 0.245 83 I C 2.625 178.646 176.117 -0.160 0.000 1.104 83 I CA 1.383 62.617 61.300 -0.110 0.000 1.397 83 I CB -1.561 36.434 38.000 -0.008 0.000 1.072 83 I HN 0.203 nan 8.210 nan 0.000 0.417 84 A N 1.962 124.688 122.820 -0.157 0.000 1.865 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 0.308 177.781 177.584 -0.185 0.000 1.191 84 A CA 1.898 53.813 52.037 -0.205 0.000 0.623 84 A CB -2.106 16.724 19.000 -0.285 0.000 0.826 84 A HN 0.269 nan 8.150 nan 0.000 0.444 85 P HA -0.210 nan 4.420 nan 0.000 0.216 85 P C 1.726 178.919 177.300 -0.178 0.000 1.153 85 P CA 1.662 64.680 63.100 -0.136 0.000 0.858 85 P CB -0.165 31.471 31.700 -0.108 0.000 0.789 86 R N -1.144 119.183 120.500 -0.288 0.000 2.159 86 R HA -0.146 4.194 4.340 0.000 0.000 0.237 86 R C 0.801 176.793 176.300 -0.513 0.000 1.131 86 R CA 1.411 57.239 56.100 -0.452 0.000 0.982 86 R CB -0.369 29.521 30.300 -0.684 0.000 0.868 86 R HN 0.277 nan 8.270 nan 0.000 0.453 87 Y N -1.378 118.853 120.300 -0.115 0.000 2.720 87 Y HA 0.250 4.800 4.550 0.000 0.000 0.277 87 Y C 1.326 177.184 175.900 -0.069 0.000 1.144 87 Y CA -0.657 57.390 58.100 -0.088 0.000 1.221 87 Y CB 0.603 38.923 38.460 -0.233 0.000 1.163 87 Y HN -0.121 nan 8.280 nan 0.000 0.537 88 R N 1.074 121.582 120.500 0.013 0.000 2.189 88 R HA -0.118 4.222 4.340 0.000 0.000 0.218 88 R C 1.561 177.888 176.300 0.045 0.000 1.074 88 R CA 1.677 57.779 56.100 0.004 0.000 0.991 88 R CB -0.144 30.136 30.300 -0.034 0.000 0.883 88 R HN 0.522 nan 8.270 nan 0.000 0.457 89 D N -0.434 120.005 120.400 0.066 0.000 2.137 89 D HA -0.082 4.558 4.640 0.000 0.000 0.202 89 D C 0.118 176.483 176.300 0.108 0.000 0.970 89 D CA 0.701 54.743 54.000 0.070 0.000 0.837 89 D CB -0.194 40.640 40.800 0.056 0.000 0.981 89 D HN -0.113 nan 8.370 nan 0.000 0.475 90 R N 0.356 120.967 120.500 0.185 0.000 2.679 90 R HA 0.259 4.600 4.340 0.000 0.000 0.269 90 R C 0.303 176.729 176.300 0.210 0.000 1.076 90 R CA -0.118 56.103 56.100 0.201 0.000 1.160 90 R CB 0.037 30.512 30.300 0.293 0.000 1.054 90 R HN 0.293 nan 8.270 nan 0.000 0.507 91 Q N 0.057 119.921 119.800 0.106 0.000 2.318 91 Q HA 0.311 4.651 4.340 0.000 0.000 0.371 91 Q C -0.752 175.221 176.000 -0.045 0.000 0.896 91 Q CA -0.124 55.729 55.803 0.083 0.000 1.134 91 Q CB 0.611 29.379 28.738 0.049 0.000 1.329 91 Q HN 0.940 nan 8.270 nan 0.000 0.413 92 G N -1.240 107.383 108.800 -0.295 0.000 2.353 92 G HA2 0.236 4.196 3.960 0.000 0.000 0.424 92 G HA3 0.236 4.196 3.960 0.000 0.000 0.424 92 G C -0.041 174.311 174.900 -0.914 0.000 1.320 92 G CA -0.206 44.491 45.100 -0.672 0.000 0.995 92 G HN 0.682 nan 8.290 nan 0.000 0.580 93 G N -1.124 107.229 108.800 -0.744 0.000 2.352 93 G HA2 -0.116 3.844 3.960 0.000 0.000 0.283 93 G HA3 -0.116 3.844 3.960 0.000 0.000 0.283 93 G C 0.571 175.171 174.900 -0.500 0.000 0.946 93 G CA 1.338 46.143 45.100 -0.491 0.000 1.317 93 G HN 1.485 nan 8.290 nan 0.000 0.478 94 Y N -0.276 119.864 120.300 -0.266 0.000 2.510 94 Y HA 0.211 4.761 4.550 0.000 0.000 0.273 94 Y C 1.772 177.466 175.900 -0.343 0.000 1.119 94 Y CA 0.655 58.448 58.100 -0.512 0.000 1.286 94 Y CB 0.598 38.663 38.460 -0.658 0.000 1.061 94 Y HN 0.369 nan 8.280 nan 0.000 0.542 95 T N 1.671 116.177 114.554 -0.079 0.000 2.829 95 T HA 0.410 4.760 4.350 0.000 0.000 0.280 95 T C -0.674 174.001 174.700 -0.041 0.000 0.999 95 T CA -0.888 61.190 62.100 -0.038 0.000 0.983 95 T CB 2.254 71.115 68.868 -0.011 0.000 0.968 95 T HN 0.098 nan 8.240 nan 0.000 0.446 96 R N 1.889 122.379 120.500 -0.016 0.000 2.460 96 R HA 0.685 5.025 4.340 0.000 0.000 0.303 96 R C -1.641 174.657 176.300 -0.004 0.000 0.968 96 R CA -0.595 55.497 56.100 -0.013 0.000 0.889 96 R CB 0.970 31.270 30.300 -0.000 0.000 1.123 96 R HN 0.459 nan 8.270 nan 0.000 0.455 97 V N 6.411 126.320 119.914 -0.009 0.000 2.409 97 V HA 0.382 4.502 4.120 0.000 0.000 0.291 97 V C -0.437 175.656 176.094 -0.002 0.000 1.020 97 V CA -0.744 61.554 62.300 -0.004 0.000 0.848 97 V CB 1.578 33.395 31.823 -0.009 0.000 0.990 97 V HN 0.670 nan 8.190 nan 0.000 0.430 98 L N 5.419 126.644 121.223 0.003 0.000 2.316 98 L HA 0.507 4.847 4.340 0.000 0.000 0.280 98 L C 0.194 177.066 176.870 0.004 0.000 1.006 98 L CA -0.591 54.251 54.840 0.003 0.000 0.836 98 L CB 1.376 43.439 42.059 0.007 0.000 1.221 98 L HN 0.529 nan 8.230 nan 0.000 0.418 99 K N 4.226 124.627 120.400 0.002 0.000 2.412 99 K HA 0.388 4.708 4.320 0.000 0.000 0.281 99 K C -0.528 176.074 176.600 0.003 0.000 1.027 99 K CA -0.064 56.224 56.287 0.002 0.000 0.989 99 K CB 0.910 33.411 32.500 0.001 0.000 0.935 99 K HN 0.440 nan 8.250 nan 0.000 0.475 100 L N 1.217 122.442 121.223 0.004 0.000 2.335 100 L HA 0.327 4.667 4.340 0.000 0.000 0.268 100 L C 1.281 178.152 176.870 0.003 0.000 1.016 100 L CA -0.449 54.393 54.840 0.004 0.000 0.805 100 L CB 1.410 43.472 42.059 0.005 0.000 1.311 100 L HN 0.759 nan 8.230 nan 0.000 0.456 101 A N -0.076 122.746 122.820 0.003 0.000 1.861 101 A HA -0.042 4.278 4.320 0.000 0.000 0.212 101 A C 0.958 178.544 177.584 0.002 0.000 1.199 101 A CA 0.342 52.380 52.037 0.002 0.000 0.613 101 A CB -0.367 18.634 19.000 0.002 0.000 0.846 101 A HN 0.808 nan 8.150 nan 0.000 0.446 102 E N 0.281 120.483 120.200 0.003 0.000 2.641 102 E HA -0.017 4.333 4.350 0.000 0.000 0.272 102 E C -0.516 176.085 176.600 0.003 0.000 0.990 102 E CA 0.504 56.905 56.400 0.003 0.000 0.971 102 E CB 0.214 29.916 29.700 0.003 0.000 0.967 102 E HN 0.435 nan 8.360 nan 0.000 0.464 103 R N 3.239 123.741 120.500 0.002 0.000 2.621 103 R HA 0.281 4.621 4.340 0.000 0.000 0.284 103 R C -0.524 175.778 176.300 0.003 0.000 0.998 103 R CA -1.026 55.075 56.100 0.003 0.000 0.895 103 R CB 1.472 31.773 30.300 0.002 0.000 1.195 103 R HN 0.532 nan 8.270 nan 0.000 0.450 104 R N 1.279 121.780 120.500 0.003 0.000 2.705 104 R HA -0.120 4.220 4.340 0.000 0.000 0.264 104 R C -0.009 176.292 176.300 0.002 0.000 0.988 104 R CA 0.735 56.836 56.100 0.003 0.000 1.103 104 R CB 0.498 30.800 30.300 0.004 0.000 0.950 104 R HN 0.479 nan 8.270 nan 0.000 0.427 105 R N 2.279 122.780 120.500 0.002 0.000 2.937 105 R HA 0.233 4.573 4.340 0.000 0.000 0.264 105 R C -0.040 176.261 176.300 0.001 0.000 1.334 105 R CA 0.543 56.644 56.100 0.001 0.000 1.516 105 R CB 0.187 30.488 30.300 0.001 0.000 1.187 105 R HN 0.883 nan 8.270 nan 0.000 0.609 106 G N 1.885 110.685 108.800 0.001 0.000 3.845 106 G HA2 -0.159 3.801 3.960 0.000 0.000 0.198 106 G HA3 -0.159 3.801 3.960 0.000 0.000 0.198 106 G C 0.150 175.050 174.900 0.000 0.000 0.890 106 G CA 0.274 45.374 45.100 0.000 0.000 0.885 106 G HN 0.586 nan 8.290 nan 0.000 0.407 107 D N 0.086 120.487 120.400 0.001 0.000 2.516 107 D HA 0.278 4.918 4.640 0.000 0.000 0.241 107 D C 1.346 177.647 176.300 0.001 0.000 1.246 107 D CA 0.750 54.751 54.000 0.000 0.000 0.808 107 D CB -0.366 40.435 40.800 0.001 0.000 1.147 107 D HN 1.362 nan 8.370 nan 0.000 0.527 108 G N 1.011 109.812 108.800 0.001 0.000 2.372 108 G HA2 0.013 3.973 3.960 0.000 0.000 0.297 108 G HA3 0.013 3.973 3.960 0.000 0.000 0.297 108 G C 0.331 175.232 174.900 0.002 0.000 1.005 108 G CA 0.160 45.261 45.100 0.002 0.000 1.173 108 G HN 0.832 nan 8.290 nan 0.000 0.511 109 A N 2.031 124.853 122.820 0.003 0.000 2.276 109 A HA 0.772 5.092 4.320 0.000 0.000 0.300 109 A C -1.082 176.505 177.584 0.004 0.000 1.235 109 A CA -1.421 50.619 52.037 0.004 0.000 0.867 109 A CB 0.917 19.920 19.000 0.005 0.000 1.137 109 A HN 0.375 nan 8.150 nan 0.000 0.527 110 P HA 0.109 nan 4.420 nan 0.000 0.264 110 P C -0.502 176.801 177.300 0.005 0.000 1.193 110 P CA 0.464 63.567 63.100 0.004 0.000 0.763 110 P CB 0.597 32.298 31.700 0.003 0.000 0.810 111 L N 2.561 123.787 121.223 0.005 0.000 2.416 111 L HA 0.729 5.069 4.340 0.000 0.000 0.262 111 L C 0.731 177.604 176.870 0.006 0.000 1.093 111 L CA -0.751 54.093 54.840 0.007 0.000 0.801 111 L CB 1.043 43.105 42.059 0.006 0.000 1.191 111 L HN 0.429 nan 8.230 nan 0.000 0.459 112 A N 1.748 124.572 122.820 0.008 0.000 2.549 112 A HA 0.586 4.907 4.320 0.000 0.000 0.297 112 A C -1.587 176.003 177.584 0.010 0.000 1.061 112 A CA -0.458 51.584 52.037 0.008 0.000 0.690 112 A CB 1.783 20.786 19.000 0.006 0.000 1.287 112 A HN 0.470 nan 8.150 nan 0.000 0.402 113 L N 3.203 124.433 121.223 0.011 0.000 2.264 113 L HA 0.677 5.017 4.340 0.000 0.000 0.289 113 L C -1.059 175.821 176.870 0.017 0.000 1.044 113 L CA -0.128 54.721 54.840 0.014 0.000 0.807 113 L CB 0.792 42.859 42.059 0.014 0.000 1.192 113 L HN 0.443 nan 8.230 nan 0.000 0.425 114 V N 6.167 126.095 119.914 0.023 0.000 2.459 114 V HA 0.629 4.749 4.120 0.000 0.000 0.295 114 V C -0.116 175.999 176.094 0.036 0.000 1.029 114 V CA -0.501 61.814 62.300 0.025 0.000 0.874 114 V CB 1.779 33.618 31.823 0.028 0.000 0.985 114 V HN 0.921 nan 8.190 nan 0.000 0.438 115 E N 4.331 124.552 120.200 0.035 0.000 2.429 115 E HA 0.496 4.846 4.350 0.000 0.000 0.280 115 E C -1.764 174.865 176.600 0.048 0.000 1.068 115 E CA -1.072 55.356 56.400 0.048 0.000 0.837 115 E CB 1.635 31.364 29.700 0.048 0.000 1.357 115 E HN 0.390 nan 8.360 nan 0.000 0.455 116 L N 1.829 123.094 121.223 0.069 0.000 2.380 116 L HA 0.297 4.637 4.340 0.000 0.000 0.273 116 L C 0.463 177.396 176.870 0.106 0.000 1.138 116 L CA -0.878 54.015 54.840 0.088 0.000 0.832 116 L CB 1.293 43.443 42.059 0.152 0.000 1.124 116 L HN 0.465 nan 8.230 nan 0.000 0.454 117 V N 4.597 124.559 119.914 0.081 0.000 2.811 117 V HA 0.313 4.433 4.120 0.000 0.000 0.302 117 V C 0.105 176.336 176.094 0.228 0.000 1.063 117 V CA 0.360 62.720 62.300 0.100 0.000 1.088 117 V CB 1.258 33.102 31.823 0.035 0.000 0.982 117 V HN 0.998 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.298 120.200 0.164 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.491 56.400 0.151 0.000 0.976 118 E CB 0.000 29.794 29.700 0.156 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440