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_B 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 0.000 174.561 174.600 -0.065 0.000 1.055 14 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 14 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 15 S N 1.532 117.241 115.700 0.015 0.000 2.423 15 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 15 S C 1.350 175.916 174.600 -0.057 0.000 1.014 15 S CA 1.731 59.914 58.200 -0.027 0.000 0.965 15 S CB -0.629 62.561 63.200 -0.017 0.000 0.785 15 S HN 0.564 nan 8.310 nan 0.000 0.495 16 H N 1.430 120.412 119.070 -0.148 0.000 2.357 16 H HA 0.192 4.747 4.556 -0.000 0.000 0.301 16 H C 2.489 177.671 175.328 -0.244 0.000 1.082 16 H CA 1.612 57.569 56.048 -0.151 0.000 1.342 16 H CB -0.171 29.521 29.762 -0.117 0.000 1.389 16 H HN 0.289 nan 8.280 nan 0.000 0.511 17 R N -0.137 120.244 120.500 -0.198 0.000 2.070 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 17 R C 1.876 177.599 176.300 -0.961 0.000 1.137 17 R CA 1.055 56.799 56.100 -0.594 0.000 0.945 17 R CB -0.225 29.710 30.300 -0.609 0.000 0.845 17 R HN 0.155 nan 8.270 nan 0.000 0.430 18 L N 0.417 121.240 121.223 -0.667 0.000 2.081 18 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 18 L C 2.462 179.129 176.870 -0.339 0.000 1.080 18 L CA 1.993 56.517 54.840 -0.526 0.000 0.754 18 L CB -1.539 40.370 42.059 -0.251 0.000 0.893 18 L HN 0.263 nan 8.230 nan 0.000 0.433 19 A N -0.680 121.998 122.820 -0.236 0.000 1.902 19 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 19 A C 2.307 179.831 177.584 -0.100 0.000 1.181 19 A CA 1.450 53.409 52.037 -0.131 0.000 0.623 19 A CB -0.622 18.308 19.000 -0.115 0.000 0.818 19 A HN 0.365 nan 8.150 nan 0.000 0.443 20 L N -1.042 120.096 121.223 -0.143 0.000 2.005 20 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 20 L C 2.414 179.332 176.870 0.080 0.000 1.072 20 L CA 2.043 56.864 54.840 -0.031 0.000 0.744 20 L CB -1.111 40.931 42.059 -0.028 0.000 0.895 20 L HN 0.632 nan 8.230 nan 0.000 0.433 21 Y N 0.066 120.250 120.300 -0.193 0.000 2.102 21 Y HA -0.377 4.173 4.550 -0.000 0.000 0.280 21 Y C 2.978 178.816 175.900 -0.104 0.000 1.178 21 Y CA 1.339 59.258 58.100 -0.301 0.000 1.146 21 Y CB -0.377 37.512 38.460 -0.951 0.000 0.968 21 Y HN 0.280 nan 8.280 nan 0.000 0.504 22 R N 0.777 121.312 120.500 0.058 0.000 2.080 22 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 22 R C 1.999 178.389 176.300 0.150 0.000 1.137 22 R CA 2.093 58.298 56.100 0.176 0.000 0.943 22 R CB -0.436 29.918 30.300 0.089 0.000 0.846 22 R HN 0.375 nan 8.270 nan 0.000 0.431 23 N N -0.655 118.100 118.700 0.092 0.000 2.120 23 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 23 N C 1.805 177.370 175.510 0.092 0.000 1.024 23 N CA 1.315 54.411 53.050 0.076 0.000 0.852 23 N CB 0.134 38.652 38.487 0.051 0.000 1.003 23 N HN 0.319 nan 8.380 nan 0.000 0.424 24 Q N -0.075 119.794 119.800 0.115 0.000 2.079 24 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 24 Q C 2.215 178.286 176.000 0.118 0.000 0.974 24 Q CA 1.397 57.268 55.803 0.113 0.000 0.840 24 Q CB -0.126 28.687 28.738 0.125 0.000 0.898 24 Q HN 0.448 nan 8.270 nan 0.000 0.430 25 A N 1.699 124.629 122.820 0.183 0.000 1.902 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 25 A C 1.977 179.613 177.584 0.087 0.000 1.181 25 A CA 1.330 53.472 52.037 0.174 0.000 0.623 25 A CB -0.283 18.908 19.000 0.319 0.000 0.818 25 A HN 0.133 nan 8.150 nan 0.000 0.443 26 K N 0.145 120.594 120.400 0.082 0.000 2.009 26 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 26 K C 2.285 178.850 176.600 -0.059 0.000 1.049 26 K CA 1.675 57.975 56.287 0.021 0.000 0.929 26 K CB -0.573 31.946 32.500 0.032 0.000 0.714 26 K HN 0.470 nan 8.250 nan 0.000 0.440 27 S N 1.773 117.447 115.700 -0.045 0.000 2.382 27 S HA -0.103 4.366 4.470 -0.000 0.000 0.228 27 S C 1.831 176.348 174.600 -0.138 0.000 1.027 27 S CA 0.678 58.805 58.200 -0.122 0.000 0.991 27 S CB -0.190 63.034 63.200 0.039 0.000 0.823 27 S HN 0.172 nan 8.310 nan 0.000 0.469 28 L N 1.737 122.942 121.223 -0.029 0.000 2.017 28 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 28 L C 1.931 178.785 176.870 -0.027 0.000 1.073 28 L CA 1.687 56.528 54.840 0.001 0.000 0.745 28 L CB -1.194 40.883 42.059 0.030 0.000 0.894 28 L HN 0.292 nan 8.230 nan 0.000 0.432 29 L N -0.688 120.508 121.223 -0.044 0.000 2.141 29 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 29 L C 2.357 179.181 176.870 -0.076 0.000 1.094 29 L CA 1.489 56.304 54.840 -0.041 0.000 0.763 29 L CB -1.452 40.590 42.059 -0.028 0.000 0.908 29 L HN 0.326 nan 8.230 nan 0.000 0.437 30 T N -1.924 112.513 114.554 -0.195 0.000 2.770 30 T HA -0.070 4.279 4.350 -0.000 0.000 0.258 30 T C 1.650 176.249 174.700 -0.167 0.000 1.039 30 T CA 0.877 62.812 62.100 -0.275 0.000 1.143 30 T CB -0.124 68.405 68.868 -0.566 0.000 0.866 30 T HN 0.315 nan 8.240 nan 0.000 0.428 31 H N 0.130 119.219 119.070 0.032 0.000 2.563 31 H HA 0.371 4.927 4.556 -0.001 0.000 0.264 31 H C 2.070 177.415 175.328 0.029 0.000 0.957 31 H CA 0.442 56.507 56.048 0.028 0.000 1.173 31 H CB -0.130 29.648 29.762 0.028 0.000 1.420 31 H HN 0.570 nan 8.280 nan 0.000 0.551 32 G N 1.343 110.198 108.800 0.091 0.000 2.217 32 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.246 32 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.246 32 G C 0.469 175.412 174.900 0.073 0.000 0.990 32 G CA 0.271 45.415 45.100 0.073 0.000 0.627 32 G HN 0.650 nan 8.290 nan 0.000 0.522 33 R N -1.105 119.450 120.500 0.091 0.000 2.692 33 R HA 0.845 5.185 4.340 -0.000 0.000 0.269 33 R C -1.922 174.431 176.300 0.089 0.000 1.030 33 R CA -1.107 55.039 56.100 0.077 0.000 0.882 33 R CB 1.403 31.744 30.300 0.068 0.000 1.250 33 R HN 0.474 nan 8.270 nan 0.000 0.465 34 I N 0.856 121.468 120.570 0.070 0.000 2.918 34 I HA 0.470 4.639 4.170 -0.000 0.000 0.301 34 I C -1.340 174.809 176.117 0.053 0.000 1.312 34 I CA -0.302 61.040 61.300 0.071 0.000 1.007 34 I CB 2.993 41.035 38.000 0.070 0.000 1.281 34 I HN 0.887 nan 8.210 nan 0.000 0.440 35 T N 4.475 119.060 114.554 0.050 0.000 2.881 35 T HA 0.835 5.185 4.350 -0.000 0.000 0.290 35 T C -0.341 174.382 174.700 0.039 0.000 1.000 35 T CA -0.383 61.741 62.100 0.039 0.000 0.978 35 T CB 1.944 70.832 68.868 0.033 0.000 0.997 35 T HN 0.757 nan 8.240 nan 0.000 0.443 36 T N -0.698 113.876 114.554 0.034 0.000 2.612 36 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 36 T C 0.163 174.879 174.700 0.027 0.000 1.148 36 T CA -0.962 61.159 62.100 0.034 0.000 1.077 36 T CB 0.458 69.351 68.868 0.041 0.000 1.591 36 T HN 0.680 nan 8.240 nan 0.000 0.479 37 T N -0.843 113.728 114.554 0.027 0.000 2.816 37 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 37 T C 1.427 176.138 174.700 0.019 0.000 0.993 37 T CA -0.481 61.632 62.100 0.022 0.000 0.994 37 T CB 0.521 69.403 68.868 0.022 0.000 1.025 37 T HN 0.323 nan 8.240 nan 0.000 0.529 38 V N 2.325 122.248 119.914 0.014 0.000 2.255 38 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 38 V C -0.459 175.641 176.094 0.009 0.000 1.051 38 V CA 1.770 64.076 62.300 0.010 0.000 1.018 38 V CB -1.589 30.238 31.823 0.007 0.000 0.641 38 V HN 0.770 nan 8.190 nan 0.000 0.445 39 P HA -0.139 nan 4.420 nan 0.000 0.215 39 P C 1.614 178.926 177.300 0.020 0.000 1.157 39 P CA 1.416 64.525 63.100 0.015 0.000 0.863 39 P CB -0.075 31.636 31.700 0.018 0.000 0.787 40 K N -0.528 119.892 120.400 0.033 0.000 2.152 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 40 K C 2.073 178.681 176.600 0.013 0.000 1.048 40 K CA 1.505 57.821 56.287 0.048 0.000 0.933 40 K CB -0.585 31.952 32.500 0.062 0.000 0.721 40 K HN 0.069 nan 8.250 nan 0.000 0.447 41 A N 1.662 124.487 122.820 0.007 0.000 1.929 41 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 41 A C 1.799 179.368 177.584 -0.025 0.000 1.176 41 A CA 1.217 53.252 52.037 -0.004 0.000 0.628 41 A CB -0.136 18.867 19.000 0.006 0.000 0.816 41 A HN 0.160 nan 8.150 nan 0.000 0.444 42 K N -0.156 120.230 120.400 -0.024 0.000 2.057 42 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 42 K C 1.892 178.453 176.600 -0.065 0.000 1.050 42 K CA 1.506 57.773 56.287 -0.033 0.000 0.935 42 K CB -0.184 32.305 32.500 -0.020 0.000 0.715 42 K HN 0.594 nan 8.250 nan 0.000 0.439 43 E N 0.950 121.097 120.200 -0.088 0.000 2.077 43 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 43 E C 1.994 178.360 176.600 -0.390 0.000 0.989 43 E CA 0.636 56.913 56.400 -0.204 0.000 0.800 43 E CB 0.001 29.614 29.700 -0.146 0.000 0.746 43 E HN 0.126 nan 8.360 nan 0.000 0.452 44 L N 1.659 122.713 121.223 -0.282 0.000 2.005 44 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 44 L C 2.588 179.424 176.870 -0.057 0.000 1.072 44 L CA 2.002 56.731 54.840 -0.185 0.000 0.744 44 L CB -0.693 41.330 42.059 -0.059 0.000 0.895 44 L HN 0.066 nan 8.230 nan 0.000 0.433 45 R N -0.302 120.167 120.500 -0.052 0.000 2.117 45 R HA -0.137 4.202 4.340 -0.000 0.000 0.243 45 R C 2.088 178.368 176.300 -0.033 0.000 1.143 45 R CA 1.882 57.961 56.100 -0.035 0.000 0.968 45 R CB -1.181 29.096 30.300 -0.040 0.000 0.863 45 R HN 0.343 nan 8.270 nan 0.000 0.444 46 G N -0.193 108.584 108.800 -0.039 0.000 2.403 46 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 46 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 46 G C 1.187 176.125 174.900 0.063 0.000 1.154 46 G CA 0.446 45.539 45.100 -0.011 0.000 0.784 46 G HN 0.376 nan 8.290 nan 0.000 0.538 47 F N 1.404 121.278 119.950 -0.126 0.000 2.113 47 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 47 F C 2.616 178.464 175.800 0.080 0.000 1.103 47 F CA 1.080 59.060 58.000 -0.034 0.000 1.248 47 F CB -0.421 38.468 39.000 -0.186 0.000 0.999 47 F HN 0.001 nan 8.300 nan 0.000 0.475 48 V N 0.373 120.230 119.914 -0.096 0.000 2.427 48 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 48 V C 1.965 177.987 176.094 -0.121 0.000 1.051 48 V CA 2.111 64.296 62.300 -0.192 0.000 1.048 48 V CB -0.696 31.082 31.823 -0.074 0.000 0.666 48 V HN 0.224 nan 8.190 nan 0.000 0.456 49 D N -0.842 119.542 120.400 -0.026 0.000 2.219 49 D HA -0.170 4.469 4.640 -0.000 0.000 0.205 49 D C 1.978 178.330 176.300 0.087 0.000 0.970 49 D CA 1.510 55.542 54.000 0.054 0.000 0.851 49 D CB -0.266 40.499 40.800 -0.059 0.000 0.943 49 D HN 0.728 nan 8.370 nan 0.000 0.488 50 H N 0.397 119.427 119.070 -0.066 0.000 2.357 50 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 50 H C 1.943 177.210 175.328 -0.102 0.000 1.082 50 H CA 1.213 57.215 56.048 -0.077 0.000 1.342 50 H CB -0.386 29.329 29.762 -0.078 0.000 1.389 50 H HN 0.069 nan 8.280 nan 0.000 0.511 51 L N -0.160 120.732 121.223 -0.551 0.000 2.109 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 51 L C 2.430 179.087 176.870 -0.356 0.000 1.086 51 L CA 0.988 55.492 54.840 -0.561 0.000 0.760 51 L CB -0.291 41.461 42.059 -0.511 0.000 0.910 51 L HN 0.345 nan 8.230 nan 0.000 0.437 52 I N -0.864 119.550 120.570 -0.261 0.000 2.394 52 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 52 I C 2.702 178.669 176.117 -0.251 0.000 1.136 52 I CA 0.841 61.952 61.300 -0.315 0.000 1.425 52 I CB -0.520 37.233 38.000 -0.411 0.000 1.079 52 I HN 0.357 nan 8.210 nan 0.000 0.425 53 H N 1.936 120.909 119.070 -0.162 0.000 2.319 53 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 53 H C 2.197 177.435 175.328 -0.150 0.000 1.092 53 H CA 1.800 57.801 56.048 -0.078 0.000 1.302 53 H CB -0.167 29.599 29.762 0.008 0.000 1.373 53 H HN 0.268 nan 8.280 nan 0.000 0.497 54 L N 0.108 121.361 121.223 0.050 0.000 2.093 54 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 54 L C 3.092 179.851 176.870 -0.184 0.000 1.085 54 L CA 1.027 55.867 54.840 0.000 0.000 0.755 54 L CB -0.583 41.429 42.059 -0.078 0.000 0.904 54 L HN 0.250 nan 8.230 nan 0.000 0.435 55 A N -0.206 122.308 122.820 -0.509 0.000 2.015 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 55 A C 2.337 179.534 177.584 -0.645 0.000 1.163 55 A CA 1.310 52.641 52.037 -1.176 0.000 0.646 55 A CB -0.245 18.072 19.000 -1.139 0.000 0.806 55 A HN 0.297 nan 8.150 nan 0.000 0.448 56 K N -0.826 119.350 120.400 -0.373 0.000 2.116 56 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 56 K C 2.219 178.733 176.600 -0.144 0.000 1.052 56 K CA 1.176 57.314 56.287 -0.249 0.000 0.952 56 K CB -0.091 32.252 32.500 -0.263 0.000 0.729 56 K HN 0.462 nan 8.250 nan 0.000 0.446 57 R N 1.100 121.540 120.500 -0.100 0.000 2.189 57 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 57 R C 0.702 177.040 176.300 0.063 0.000 1.092 57 R CA 0.923 57.023 56.100 0.001 0.000 0.989 57 R CB -0.428 29.918 30.300 0.077 0.000 0.876 57 R HN 0.224 nan 8.270 nan 0.000 0.457 58 G N 2.369 111.222 108.800 0.090 0.000 2.242 58 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.265 58 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.265 58 G C -1.014 174.034 174.900 0.248 0.000 0.832 58 G CA 1.063 46.354 45.100 0.318 0.000 1.181 58 G HN 0.744 nan 8.290 nan 0.000 0.428 59 D N -1.093 119.433 120.400 0.211 0.000 2.553 59 D HA 0.536 5.176 4.640 -0.000 0.000 0.249 59 D C 1.815 178.123 176.300 0.013 0.000 1.062 59 D CA -0.534 53.521 54.000 0.091 0.000 1.085 59 D CB 0.257 41.111 40.800 0.090 0.000 1.350 59 D HN 0.299 nan 8.370 nan 0.000 0.575 60 L N -1.798 119.370 121.223 -0.092 0.000 1.997 60 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 60 L C 1.949 178.686 176.870 -0.221 0.000 1.074 60 L CA 1.430 56.140 54.840 -0.216 0.000 0.763 60 L CB -1.186 40.666 42.059 -0.346 0.000 0.890 60 L HN 0.388 nan 8.230 nan 0.000 0.434 61 H N 0.636 119.720 119.070 0.024 0.000 2.363 61 H HA 0.079 4.635 4.556 -0.000 0.000 0.301 61 H C 2.526 177.889 175.328 0.058 0.000 1.074 61 H CA 1.415 57.483 56.048 0.035 0.000 1.354 61 H CB -0.173 29.614 29.762 0.041 0.000 1.397 61 H HN 0.536 nan 8.280 nan 0.000 0.516 62 A N 1.339 124.278 122.820 0.198 0.000 1.877 62 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 62 A C 2.481 180.206 177.584 0.234 0.000 1.186 62 A CA 1.522 53.693 52.037 0.222 0.000 0.620 62 A CB -0.546 18.619 19.000 0.275 0.000 0.822 62 A HN 0.267 nan 8.150 nan 0.000 0.443 63 R N -0.707 119.846 120.500 0.090 0.000 2.152 63 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 63 R C 2.444 178.689 176.300 -0.091 0.000 1.117 63 R CA 1.494 57.460 56.100 -0.223 0.000 0.981 63 R CB -0.214 29.747 30.300 -0.564 0.000 0.870 63 R HN 0.610 nan 8.270 nan 0.000 0.451 64 R N 0.018 120.506 120.500 -0.019 0.000 2.062 64 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 64 R C 1.843 178.176 176.300 0.056 0.000 1.128 64 R CA 1.049 57.156 56.100 0.011 0.000 0.960 64 R CB -0.061 30.262 30.300 0.038 0.000 0.855 64 R HN 0.159 nan 8.270 nan 0.000 0.432 65 L N 0.805 122.084 121.223 0.095 0.000 2.156 65 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 65 L C 2.412 179.351 176.870 0.114 0.000 1.095 65 L CA 1.019 55.925 54.840 0.111 0.000 0.770 65 L CB -0.901 41.234 42.059 0.127 0.000 0.914 65 L HN 0.122 nan 8.230 nan 0.000 0.439 66 V N -0.195 119.790 119.914 0.117 0.000 2.358 66 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 66 V C 2.505 178.662 176.094 0.105 0.000 1.047 66 V CA 1.057 63.428 62.300 0.120 0.000 1.035 66 V CB -0.446 31.530 31.823 0.255 0.000 0.658 66 V HN 0.346 nan 8.190 nan 0.000 0.452 67 L N 0.350 121.618 121.223 0.075 0.000 2.093 67 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 67 L C 2.538 179.448 176.870 0.066 0.000 1.085 67 L CA 1.866 56.737 54.840 0.051 0.000 0.755 67 L CB -0.865 41.197 42.059 0.005 0.000 0.904 67 L HN 0.270 nan 8.230 nan 0.000 0.435 68 R N -0.270 120.275 120.500 0.074 0.000 2.120 68 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 68 R C 1.813 178.179 176.300 0.109 0.000 1.123 68 R CA 1.780 57.928 56.100 0.080 0.000 0.975 68 R CB 0.055 30.403 30.300 0.081 0.000 0.866 68 R HN 0.462 nan 8.270 nan 0.000 0.446 69 D N -0.211 120.279 120.400 0.151 0.000 2.149 69 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 69 D C 0.243 176.676 176.300 0.221 0.000 0.967 69 D CA 0.798 54.936 54.000 0.231 0.000 0.848 69 D CB 0.252 41.251 40.800 0.332 0.000 0.998 69 D HN 0.103 nan 8.370 nan 0.000 0.474 70 L N 2.407 123.729 121.223 0.164 0.000 2.264 70 L HA 0.177 4.517 4.340 -0.000 0.000 0.287 70 L C 0.333 177.257 176.870 0.091 0.000 1.039 70 L CA -0.373 54.548 54.840 0.134 0.000 0.829 70 L CB 1.359 43.479 42.059 0.102 0.000 1.211 70 L HN -0.181 nan 8.230 nan 0.000 0.427 71 Q N 2.105 121.953 119.800 0.080 0.000 2.292 71 Q HA 0.115 4.455 4.340 -0.000 0.000 0.247 71 Q C -0.624 175.401 176.000 0.042 0.000 0.911 71 Q CA 0.199 56.034 55.803 0.053 0.000 0.948 71 Q CB -0.153 28.613 28.738 0.046 0.000 1.093 71 Q HN 0.422 nan 8.270 nan 0.000 0.428 72 D N -0.268 120.158 120.400 0.044 0.000 2.686 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 72 D C 0.852 177.169 176.300 0.028 0.000 1.260 72 D CA -0.497 53.522 54.000 0.032 0.000 0.910 72 D CB 1.896 42.716 40.800 0.033 0.000 1.323 72 D HN -0.183 nan 8.370 nan 0.000 0.561 73 V N 5.180 125.104 119.914 0.016 0.000 2.261 73 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 73 V C 2.345 178.447 176.094 0.012 0.000 1.047 73 V CA 1.854 64.158 62.300 0.006 0.000 1.015 73 V CB -0.553 31.268 31.823 -0.004 0.000 0.642 73 V HN 0.618 nan 8.190 nan 0.000 0.446 74 K N 0.565 120.974 120.400 0.014 0.000 2.113 74 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 74 K C 2.107 178.722 176.600 0.026 0.000 1.047 74 K CA 1.637 57.934 56.287 0.017 0.000 0.928 74 K CB -0.532 31.977 32.500 0.015 0.000 0.716 74 K HN 0.360 nan 8.250 nan 0.000 0.446 75 L N 1.115 122.355 121.223 0.029 0.000 2.044 75 L HA -0.123 4.216 4.340 -0.000 0.000 0.205 75 L C 2.504 179.413 176.870 0.065 0.000 1.075 75 L CA 0.662 55.523 54.840 0.035 0.000 0.747 75 L CB -0.459 41.617 42.059 0.028 0.000 0.903 75 L HN -0.029 nan 8.230 nan 0.000 0.435 76 V N -0.056 119.905 119.914 0.078 0.000 2.392 76 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 76 V C 2.639 178.849 176.094 0.194 0.000 1.059 76 V CA 1.771 64.157 62.300 0.145 0.000 1.051 76 V CB -0.718 31.148 31.823 0.071 0.000 0.658 76 V HN 0.424 nan 8.190 nan 0.000 0.455 77 R N 0.397 120.950 120.500 0.088 0.000 2.062 77 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 77 R C 2.479 178.847 176.300 0.113 0.000 1.136 77 R CA 2.060 58.204 56.100 0.074 0.000 0.948 77 R CB -0.301 30.014 30.300 0.025 0.000 0.845 77 R HN 0.545 nan 8.270 nan 0.000 0.430 78 K N 0.647 121.094 120.400 0.078 0.000 2.020 78 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 78 K C 2.097 178.734 176.600 0.061 0.000 1.050 78 K CA 1.826 58.147 56.287 0.057 0.000 0.929 78 K CB -0.310 32.211 32.500 0.035 0.000 0.714 78 K HN 0.181 nan 8.250 nan 0.000 0.443 79 L N 0.022 121.288 121.223 0.071 0.000 1.978 79 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 79 L C 2.542 179.376 176.870 -0.061 0.000 1.075 79 L CA 1.838 56.672 54.840 -0.011 0.000 0.767 79 L CB -0.552 41.491 42.059 -0.026 0.000 0.890 79 L HN 0.193 nan 8.230 nan 0.000 0.434 80 F N 0.219 120.146 119.950 -0.038 0.000 2.102 80 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 80 F C 2.265 178.047 175.800 -0.031 0.000 1.105 80 F CA 1.603 59.581 58.000 -0.037 0.000 1.239 80 F CB -0.422 38.557 39.000 -0.034 0.000 0.991 80 F HN 0.264 nan 8.300 nan 0.000 0.474 81 D N -1.111 119.381 120.400 0.154 0.000 2.349 81 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 81 D C 1.430 177.746 176.300 0.028 0.000 1.063 81 D CA 0.368 54.411 54.000 0.073 0.000 0.847 81 D CB 0.368 41.204 40.800 0.060 0.000 0.933 81 D HN 0.481 nan 8.370 nan 0.000 0.513 82 E N 0.170 120.381 120.200 0.019 0.000 3.100 82 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 82 E C 1.737 178.326 176.600 -0.019 0.000 1.097 82 E CA -0.336 56.063 56.400 -0.002 0.000 1.339 82 E CB 0.465 30.170 29.700 0.009 0.000 1.330 82 E HN -0.171 nan 8.360 nan 0.000 0.511 83 I N 2.149 122.716 120.570 -0.004 0.000 2.202 83 I HA -0.115 4.054 4.170 -0.000 0.000 0.242 83 I C 2.642 178.795 176.117 0.060 0.000 1.091 83 I CA 1.485 62.812 61.300 0.045 0.000 1.368 83 I CB -1.413 36.614 38.000 0.044 0.000 1.058 83 I HN 0.254 nan 8.210 nan 0.000 0.410 84 A N 1.798 124.579 122.820 -0.065 0.000 1.865 84 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 84 A C 0.248 177.782 177.584 -0.084 0.000 1.191 84 A CA 1.919 53.877 52.037 -0.131 0.000 0.623 84 A CB -2.120 16.731 19.000 -0.248 0.000 0.826 84 A HN 0.264 nan 8.150 nan 0.000 0.444 85 P HA -0.201 nan 4.420 nan 0.000 0.216 85 P C 1.761 178.995 177.300 -0.111 0.000 1.153 85 P CA 1.438 64.493 63.100 -0.075 0.000 0.858 85 P CB -0.171 31.495 31.700 -0.056 0.000 0.789 86 R N -1.121 119.280 120.500 -0.166 0.000 2.152 86 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 86 R C 0.847 176.875 176.300 -0.453 0.000 1.117 86 R CA 1.355 57.260 56.100 -0.325 0.000 0.981 86 R CB -0.378 29.653 30.300 -0.449 0.000 0.870 86 R HN 0.295 nan 8.270 nan 0.000 0.451 87 Y N -1.197 118.996 120.300 -0.178 0.000 2.658 87 Y HA 0.210 4.760 4.550 -0.000 0.000 0.276 87 Y C 1.543 177.338 175.900 -0.174 0.000 1.167 87 Y CA -0.345 57.628 58.100 -0.212 0.000 1.230 87 Y CB 0.369 38.531 38.460 -0.497 0.000 1.144 87 Y HN -0.144 nan 8.280 nan 0.000 0.529 88 R N 0.695 121.172 120.500 -0.038 0.000 2.285 88 R HA -0.140 4.200 4.340 -0.000 0.000 0.213 88 R C 1.403 177.699 176.300 -0.007 0.000 1.068 88 R CA 1.501 57.578 56.100 -0.038 0.000 1.004 88 R CB -0.083 30.188 30.300 -0.048 0.000 0.873 88 R HN 0.420 nan 8.270 nan 0.000 0.467 89 D N -0.732 119.674 120.400 0.009 0.000 2.369 89 D HA -0.005 4.635 4.640 -0.000 0.000 0.231 89 D C -0.066 176.284 176.300 0.084 0.000 0.967 89 D CA 0.226 54.243 54.000 0.028 0.000 0.905 89 D CB 0.297 41.099 40.800 0.002 0.000 1.044 89 D HN -0.040 nan 8.370 nan 0.000 0.487 90 R N 0.767 121.368 120.500 0.168 0.000 2.641 90 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 90 R C -0.129 176.352 176.300 0.302 0.000 1.074 90 R CA 0.057 56.318 56.100 0.268 0.000 1.133 90 R CB 0.164 30.756 30.300 0.486 0.000 1.029 90 R HN 0.327 nan 8.270 nan 0.000 0.488 91 Q N 0.122 120.034 119.800 0.186 0.000 2.318 91 Q HA 0.312 4.652 4.340 -0.000 0.000 0.371 91 Q C -0.364 175.596 176.000 -0.066 0.000 0.896 91 Q CA -0.265 55.601 55.803 0.105 0.000 1.134 91 Q CB 1.577 30.344 28.738 0.049 0.000 1.329 91 Q HN 0.991 nan 8.270 nan 0.000 0.413 92 G N -1.355 107.223 108.800 -0.371 0.000 2.347 92 G HA2 0.208 4.168 3.960 -0.000 0.000 0.477 92 G HA3 0.208 4.168 3.960 -0.000 0.000 0.477 92 G C 0.067 174.518 174.900 -0.749 0.000 1.349 92 G CA -0.216 44.447 45.100 -0.729 0.000 1.000 92 G HN 0.451 nan 8.290 nan 0.000 0.605 93 G N -1.109 107.342 108.800 -0.581 0.000 2.395 93 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.300 93 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.300 93 G C 0.828 175.595 174.900 -0.222 0.000 0.998 93 G CA 1.523 46.437 45.100 -0.311 0.000 1.046 93 G HN 1.412 nan 8.290 nan 0.000 0.513 94 Y N -0.134 120.076 120.300 -0.150 0.000 2.457 94 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 94 Y C 2.167 177.974 175.900 -0.155 0.000 1.125 94 Y CA 0.824 58.747 58.100 -0.296 0.000 1.254 94 Y CB 0.305 38.321 38.460 -0.740 0.000 1.012 94 Y HN 0.530 nan 8.280 nan 0.000 0.555 95 T N -0.756 113.793 114.554 -0.009 0.000 2.823 95 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 95 T C -0.724 173.976 174.700 0.001 0.000 0.998 95 T CA -1.027 61.077 62.100 0.005 0.000 0.994 95 T CB 2.366 71.227 68.868 -0.012 0.000 0.960 95 T HN 0.145 nan 8.240 nan 0.000 0.448 96 R N 2.341 122.854 120.500 0.022 0.000 2.460 96 R HA 0.664 5.004 4.340 -0.000 0.000 0.303 96 R C -1.536 174.771 176.300 0.012 0.000 0.968 96 R CA -0.755 55.355 56.100 0.016 0.000 0.889 96 R CB 1.362 31.680 30.300 0.030 0.000 1.123 96 R HN 0.602 nan 8.270 nan 0.000 0.455 97 V N 6.491 126.408 119.914 0.005 0.000 2.409 97 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 97 V C -0.323 175.775 176.094 0.007 0.000 1.020 97 V CA -0.702 61.601 62.300 0.005 0.000 0.848 97 V CB 1.536 33.358 31.823 -0.003 0.000 0.990 97 V HN 0.671 nan 8.190 nan 0.000 0.430 98 L N 4.927 126.157 121.223 0.011 0.000 2.318 98 L HA 0.501 4.840 4.340 -0.000 0.000 0.277 98 L C 0.196 177.072 176.870 0.010 0.000 1.008 98 L CA -0.492 54.355 54.840 0.011 0.000 0.846 98 L CB 1.589 43.657 42.059 0.014 0.000 1.220 98 L HN 0.587 nan 8.230 nan 0.000 0.423 99 K N 3.691 124.096 120.400 0.008 0.000 2.401 99 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 99 K C -0.701 175.904 176.600 0.009 0.000 1.018 99 K CA -0.187 56.105 56.287 0.008 0.000 0.981 99 K CB 0.666 33.169 32.500 0.006 0.000 0.933 99 K HN 0.474 nan 8.250 nan 0.000 0.477 100 L N 2.946 124.175 121.223 0.009 0.000 2.365 100 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 100 L C 1.126 178.001 176.870 0.008 0.000 1.033 100 L CA -0.593 54.252 54.840 0.009 0.000 0.802 100 L CB 1.523 43.589 42.059 0.011 0.000 1.267 100 L HN 0.821 nan 8.230 nan 0.000 0.457 101 A N -0.407 122.418 122.820 0.008 0.000 1.874 101 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 101 A C 1.004 178.592 177.584 0.007 0.000 1.189 101 A CA 0.502 52.543 52.037 0.007 0.000 0.615 101 A CB -0.257 18.746 19.000 0.006 0.000 0.830 101 A HN 0.756 nan 8.150 nan 0.000 0.443 102 E N 1.108 121.312 120.200 0.008 0.000 2.480 102 E HA 0.061 4.411 4.350 -0.000 0.000 0.258 102 E C -0.517 176.088 176.600 0.009 0.000 0.984 102 E CA 0.059 56.464 56.400 0.008 0.000 0.930 102 E CB 0.297 30.002 29.700 0.009 0.000 0.936 102 E HN 0.404 nan 8.360 nan 0.000 0.466 103 R N 3.278 123.783 120.500 0.008 0.000 2.598 103 R HA 0.334 4.673 4.340 -0.000 0.000 0.279 103 R C 0.224 176.530 176.300 0.009 0.000 0.984 103 R CA -0.830 55.275 56.100 0.008 0.000 0.999 103 R CB 1.258 31.563 30.300 0.007 0.000 1.114 103 R HN 0.436 nan 8.270 nan 0.000 0.493 104 R N 2.353 122.859 120.500 0.010 0.000 2.491 104 R HA 0.033 4.373 4.340 -0.000 0.000 0.283 104 R C -0.092 176.214 176.300 0.009 0.000 1.072 104 R CA -0.314 55.792 56.100 0.011 0.000 1.048 104 R CB 0.617 30.925 30.300 0.013 0.000 0.983 104 R HN 0.619 nan 8.270 nan 0.000 0.450 105 R N 3.400 123.906 120.500 0.009 0.000 2.401 105 R HA 0.326 4.666 4.340 -0.000 0.000 0.299 105 R C 0.052 176.357 176.300 0.008 0.000 1.064 105 R CA 0.345 56.450 56.100 0.008 0.000 1.000 105 R CB 0.964 31.268 30.300 0.007 0.000 0.973 105 R HN 0.870 nan 8.270 nan 0.000 0.438 106 G N 3.557 112.362 108.800 0.007 0.000 1.732 106 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.054 106 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.054 106 G C -0.153 174.750 174.900 0.006 0.000 0.951 106 G CA 0.168 45.272 45.100 0.007 0.000 1.146 106 G HN 0.605 nan 8.290 nan 0.000 0.353 107 D N 1.550 121.954 120.400 0.007 0.000 2.348 107 D HA 0.350 4.989 4.640 -0.000 0.000 0.211 107 D C 1.675 177.979 176.300 0.006 0.000 0.998 107 D CA 1.390 55.393 54.000 0.006 0.000 0.873 107 D CB -0.456 40.347 40.800 0.006 0.000 0.925 107 D HN 2.038 nan 8.370 nan 0.000 0.524 108 G N 0.439 109.243 108.800 0.007 0.000 2.289 108 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.280 108 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.280 108 G C 0.353 175.257 174.900 0.007 0.000 1.089 108 G CA 0.064 45.168 45.100 0.007 0.000 0.939 108 G HN 0.757 nan 8.290 nan 0.000 0.499 109 A N 0.882 123.707 122.820 0.008 0.000 2.388 109 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 109 A C -1.010 176.580 177.584 0.009 0.000 1.095 109 A CA -0.913 51.129 52.037 0.009 0.000 0.791 109 A CB 0.511 19.518 19.000 0.011 0.000 1.029 109 A HN 0.380 nan 8.150 nan 0.000 0.489 110 P HA 0.155 nan 4.420 nan 0.000 0.267 110 P C -0.581 176.725 177.300 0.011 0.000 1.209 110 P CA 0.346 63.451 63.100 0.009 0.000 0.763 110 P CB 0.518 32.222 31.700 0.007 0.000 0.816 111 L N 2.703 123.933 121.223 0.012 0.000 2.421 111 L HA 0.662 5.001 4.340 -0.000 0.000 0.263 111 L C 0.686 177.564 176.870 0.013 0.000 1.122 111 L CA -0.583 54.265 54.840 0.014 0.000 0.804 111 L CB 1.026 43.094 42.059 0.015 0.000 1.150 111 L HN 0.457 nan 8.230 nan 0.000 0.457 112 A N 2.540 125.370 122.820 0.016 0.000 2.520 112 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 112 A C -1.574 176.022 177.584 0.019 0.000 1.051 112 A CA -0.465 51.581 52.037 0.015 0.000 0.690 112 A CB 1.746 20.753 19.000 0.012 0.000 1.281 112 A HN 0.478 nan 8.150 nan 0.000 0.402 113 L N 3.345 124.580 121.223 0.019 0.000 2.282 113 L HA 0.697 5.037 4.340 -0.000 0.000 0.288 113 L C -1.063 175.821 176.870 0.024 0.000 1.033 113 L CA -0.201 54.654 54.840 0.024 0.000 0.807 113 L CB 1.053 43.126 42.059 0.024 0.000 1.209 113 L HN 0.477 nan 8.230 nan 0.000 0.423 114 V N 5.731 125.662 119.914 0.029 0.000 2.459 114 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 114 V C -0.227 175.889 176.094 0.036 0.000 1.029 114 V CA -0.552 61.764 62.300 0.028 0.000 0.874 114 V CB 1.833 33.671 31.823 0.025 0.000 0.985 114 V HN 0.912 nan 8.190 nan 0.000 0.438 115 E N 4.183 124.405 120.200 0.037 0.000 2.423 115 E HA 0.565 4.914 4.350 -0.000 0.000 0.280 115 E C -1.643 174.990 176.600 0.055 0.000 1.030 115 E CA -1.122 55.306 56.400 0.047 0.000 0.812 115 E CB 1.817 31.547 29.700 0.049 0.000 1.313 115 E HN 0.385 nan 8.360 nan 0.000 0.456 116 L N 1.644 122.911 121.223 0.072 0.000 2.380 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 116 L C 0.383 177.335 176.870 0.137 0.000 1.138 116 L CA -0.916 53.991 54.840 0.111 0.000 0.832 116 L CB 1.153 43.300 42.059 0.146 0.000 1.124 116 L HN 0.429 nan 8.230 nan 0.000 0.454 117 V N 4.466 124.486 119.914 0.176 0.000 2.715 117 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 117 V C 0.161 176.361 176.094 0.176 0.000 1.054 117 V CA 0.451 62.850 62.300 0.164 0.000 1.077 117 V CB 1.223 33.148 31.823 0.170 0.000 0.972 117 V HN 1.003 nan 8.190 nan 0.000 0.484 118 E N 0.000 120.254 120.200 0.091 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.419 56.400 0.033 0.000 0.976 118 E CB 0.000 29.700 29.700 0.000 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440