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 3li7_1_B DATA FIRST_RESID 4 DATA SEQUENCE FGGYSERXXH QANPEFLNLA HYATSTWSAQ QPGKTHFDTV AEVVKVETQV DATA SEQUENCE VAGTNYRLTL KVAESTcELT STYNKDTcLP KADAAHRTcT TVVFENLQGD DATA SEQUENCE KSVSPFEcEA A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.794 175.800 -0.010 0.000 0.967 4 F CA 0.000 58.001 58.000 0.001 0.000 1.383 4 F CB 0.000 39.000 39.000 0.001 0.000 1.145 5 G N 0.325 109.122 108.800 -0.005 0.000 2.939 5 G HA2 0.461 4.422 3.960 0.001 0.000 0.210 5 G HA3 0.461 4.422 3.960 0.001 0.000 0.210 5 G C 0.909 175.789 174.900 -0.034 0.000 1.160 5 G CA 0.830 45.923 45.100 -0.012 0.000 0.770 5 G HN 1.384 nan 8.290 nan 0.000 0.543 6 G N -1.003 107.786 108.800 -0.019 0.000 2.753 6 G HA2 0.511 4.471 3.960 0.001 0.000 0.285 6 G HA3 0.511 4.471 3.960 0.001 0.000 0.285 6 G C -0.885 173.986 174.900 -0.047 0.000 1.344 6 G CA -0.957 44.142 45.100 -0.002 0.000 1.050 6 G HN 0.049 nan 8.290 nan 0.000 0.532 7 Y N -0.431 119.870 120.300 0.002 0.000 2.330 7 Y HA 0.410 4.961 4.550 0.000 0.000 0.341 7 Y C 0.880 176.777 175.900 -0.006 0.000 1.278 7 Y CA 0.448 58.546 58.100 -0.003 0.000 1.453 7 Y CB 1.227 39.679 38.460 -0.014 0.000 1.342 7 Y HN 0.221 nan 8.280 nan 0.000 0.590 8 S N 1.072 116.865 115.700 0.154 0.000 2.789 8 S HA 0.155 4.625 4.470 0.001 0.000 0.286 8 S C -0.700 173.935 174.600 0.058 0.000 1.153 8 S CA -1.048 57.199 58.200 0.078 0.000 1.084 8 S CB 0.898 64.126 63.200 0.045 0.000 1.036 8 S HN 0.609 nan 8.310 nan 0.000 0.484 9 E N 2.605 122.821 120.200 0.027 0.000 2.458 9 E HA -0.005 4.345 4.350 0.001 0.000 0.264 9 E C 0.132 176.711 176.600 -0.035 0.000 1.097 9 E CA 0.121 56.508 56.400 -0.022 0.000 0.973 9 E CB 0.524 30.205 29.700 -0.031 0.000 0.963 9 E HN 0.374 nan 8.360 nan 0.000 0.451 14 Q N 2.653 121.971 119.800 -0.803 0.000 2.207 14 Q HA -0.133 4.207 4.340 0.001 0.000 0.215 14 Q C 1.641 177.593 176.000 -0.080 0.000 1.006 14 Q CA 2.326 57.901 55.803 -0.379 0.000 0.903 14 Q CB -0.857 27.630 28.738 -0.418 0.000 0.947 14 Q HN 0.439 nan 8.270 nan 0.000 0.414 15 A N 1.411 124.195 122.820 -0.060 0.000 2.358 15 A HA 0.028 4.349 4.320 0.001 0.000 0.232 15 A C 0.024 177.666 177.584 0.097 0.000 1.498 15 A CA 0.158 52.205 52.037 0.016 0.000 1.400 15 A CB -0.650 18.355 19.000 0.008 0.000 0.852 15 A HN 0.430 nan 8.150 nan 0.000 0.605 16 N N -0.354 118.441 118.700 0.158 0.000 2.718 16 N HA 0.158 4.898 4.740 0.001 0.000 0.260 16 N C -2.795 172.829 175.510 0.190 0.000 1.089 16 N CA -0.935 52.239 53.050 0.206 0.000 1.021 16 N CB 1.808 40.528 38.487 0.389 0.000 1.618 16 N HN -0.057 nan 8.380 nan 0.000 0.554 17 P HA -0.048 nan 4.420 nan 0.000 0.225 17 P C 0.879 178.185 177.300 0.010 0.000 1.156 17 P CA 0.744 63.883 63.100 0.065 0.000 0.787 17 P CB 0.747 32.469 31.700 0.038 0.000 0.802 18 E N 0.758 120.885 120.200 -0.121 0.000 2.049 18 E HA -0.217 4.133 4.350 0.001 0.000 0.198 18 E C 1.658 178.089 176.600 -0.282 0.000 1.007 18 E CA 1.656 57.880 56.400 -0.293 0.000 0.809 18 E CB -1.140 28.222 29.700 -0.564 0.000 0.749 18 E HN 0.158 nan 8.360 nan 0.000 0.450 19 F N 0.061 120.042 119.950 0.053 0.000 2.113 19 F HA -0.035 4.492 4.527 0.000 0.000 0.297 19 F C 2.213 178.046 175.800 0.054 0.000 1.103 19 F CA 1.005 59.039 58.000 0.058 0.000 1.248 19 F CB -1.034 38.018 39.000 0.086 0.000 0.999 19 F HN 0.129 nan 8.300 nan 0.000 0.475 20 L N 0.959 122.323 121.223 0.235 0.000 1.955 20 L HA -0.263 4.078 4.340 0.001 0.000 0.213 20 L C 2.018 178.973 176.870 0.141 0.000 1.072 20 L CA 1.951 56.876 54.840 0.141 0.000 0.755 20 L CB -1.181 40.968 42.059 0.150 0.000 0.888 20 L HN 0.002 nan 8.230 nan 0.000 0.432 21 N N -0.646 118.155 118.700 0.168 0.000 2.322 21 N HA -0.206 4.535 4.740 0.001 0.000 0.189 21 N C 1.550 177.164 175.510 0.173 0.000 1.012 21 N CA 1.358 54.520 53.050 0.187 0.000 0.880 21 N CB -0.413 38.126 38.487 0.088 0.000 0.967 21 N HN 0.323 nan 8.380 nan 0.000 0.439 22 L N -0.339 120.958 121.223 0.124 0.000 2.375 22 L HA 0.284 4.625 4.340 0.001 0.000 0.215 22 L C 1.843 178.823 176.870 0.183 0.000 1.108 22 L CA 0.614 55.537 54.840 0.139 0.000 0.830 22 L CB -0.590 41.511 42.059 0.070 0.000 0.959 22 L HN 0.072 nan 8.230 nan 0.000 0.457 23 A N -1.641 121.244 122.820 0.108 0.000 1.929 23 A HA -0.158 4.163 4.320 0.001 0.000 0.216 23 A C 2.133 179.729 177.584 0.020 0.000 1.176 23 A CA 1.142 53.195 52.037 0.027 0.000 0.628 23 A CB -0.699 18.259 19.000 -0.072 0.000 0.816 23 A HN 0.521 nan 8.150 nan 0.000 0.444 24 H N -2.033 117.100 119.070 0.106 0.000 2.321 24 H HA -0.156 4.400 4.556 0.001 0.000 0.300 24 H C 1.996 177.370 175.328 0.077 0.000 1.087 24 H CA 1.970 58.063 56.048 0.076 0.000 1.319 24 H CB -0.704 29.094 29.762 0.059 0.000 1.379 24 H HN 0.686 nan 8.280 nan 0.000 0.501 25 Y N 1.444 121.832 120.300 0.147 0.000 2.081 25 Y HA -0.293 4.258 4.550 0.000 0.000 0.280 25 Y C 2.694 178.652 175.900 0.096 0.000 1.163 25 Y CA 2.005 60.158 58.100 0.088 0.000 1.135 25 Y CB -0.636 37.862 38.460 0.062 0.000 0.970 25 Y HN 0.144 nan 8.280 nan 0.000 0.498 26 A N -0.439 122.423 122.820 0.070 0.000 1.883 26 A HA -0.218 4.103 4.320 0.001 0.000 0.217 26 A C 2.237 179.836 177.584 0.025 0.000 1.186 26 A CA 2.560 54.599 52.037 0.003 0.000 0.624 26 A CB -1.454 17.615 19.000 0.114 0.000 0.822 26 A HN 0.574 nan 8.150 nan 0.000 0.444 27 T N 0.486 115.083 114.554 0.072 0.000 2.708 27 T HA -0.157 4.193 4.350 0.001 0.000 0.266 27 T C 2.398 177.209 174.700 0.185 0.000 1.037 27 T CA 2.121 64.309 62.100 0.147 0.000 1.146 27 T CB -0.518 68.425 68.868 0.124 0.000 0.865 27 T HN 0.807 nan 8.240 nan 0.000 0.435 28 S N 1.311 117.069 115.700 0.096 0.000 2.355 28 S HA -0.148 4.322 4.470 0.001 0.000 0.222 28 S C 2.206 176.872 174.600 0.111 0.000 1.031 28 S CA 1.631 59.886 58.200 0.090 0.000 0.993 28 S CB -1.242 61.871 63.200 -0.147 0.000 0.859 28 S HN 0.418 nan 8.310 nan 0.000 0.453 29 T N 0.712 115.230 114.554 -0.059 0.000 2.684 29 T HA -0.136 4.214 4.350 0.001 0.000 0.267 29 T C 1.185 175.917 174.700 0.055 0.000 1.036 29 T CA 1.704 63.745 62.100 -0.097 0.000 1.148 29 T CB -0.533 68.099 68.868 -0.393 0.000 0.863 29 T HN 0.705 nan 8.240 nan 0.000 0.436 30 W N 2.111 123.377 121.300 -0.056 0.000 2.408 30 W HA -0.128 4.533 4.660 0.000 0.000 0.311 30 W C 2.788 179.316 176.519 0.015 0.000 1.190 30 W CA 1.613 58.949 57.345 -0.016 0.000 1.321 30 W CB -0.655 28.798 29.460 -0.012 0.000 1.143 30 W HN 0.280 nan 8.180 nan 0.000 0.501 31 S N 0.446 116.189 115.700 0.072 0.000 2.442 31 S HA -0.093 4.378 4.470 0.001 0.000 0.236 31 S C 1.725 176.214 174.600 -0.186 0.000 1.007 31 S CA 1.008 59.119 58.200 -0.149 0.000 0.965 31 S CB -0.966 62.326 63.200 0.153 0.000 0.773 31 S HN 0.304 nan 8.310 nan 0.000 0.504 32 A N 0.492 123.279 122.820 -0.055 0.000 2.261 32 A HA 0.242 4.562 4.320 0.001 0.000 0.208 32 A C 1.659 179.143 177.584 -0.167 0.000 1.223 32 A CA 0.140 52.122 52.037 -0.092 0.000 0.833 32 A CB -0.331 18.769 19.000 0.167 0.000 0.830 32 A HN 0.708 nan 8.150 nan 0.000 0.483 33 Q N -0.972 118.667 119.800 -0.268 0.000 2.113 33 Q HA 0.100 4.440 4.340 0.001 0.000 0.225 33 Q C -0.255 175.555 176.000 -0.317 0.000 0.786 33 Q CA -0.268 55.380 55.803 -0.258 0.000 0.989 33 Q CB 0.479 29.078 28.738 -0.232 0.000 1.174 33 Q HN 0.542 nan 8.270 nan 0.000 0.470 34 Q N 2.100 121.647 119.800 -0.422 0.000 2.312 34 Q HA 0.329 4.670 4.340 0.001 0.000 0.236 34 Q C -2.097 173.769 176.000 -0.223 0.000 0.965 34 Q CA -1.440 54.138 55.803 -0.375 0.000 0.894 34 Q CB 0.245 28.683 28.738 -0.500 0.000 1.225 34 Q HN 0.059 nan 8.270 nan 0.000 0.478 35 P HA 0.148 nan 4.420 nan 0.000 0.278 35 P C 0.250 177.496 177.300 -0.090 0.000 1.258 35 P CA 0.009 63.045 63.100 -0.107 0.000 0.811 35 P CB 0.602 32.255 31.700 -0.078 0.000 1.063 36 G N 0.168 108.926 108.800 -0.070 0.000 2.180 36 G HA2 -0.280 3.681 3.960 0.001 0.000 0.263 36 G HA3 -0.280 3.681 3.960 0.001 0.000 0.263 36 G C 0.246 175.113 174.900 -0.055 0.000 0.989 36 G CA 0.584 45.653 45.100 -0.052 0.000 0.692 36 G HN 0.652 nan 8.290 nan 0.000 0.526 37 K N 0.690 121.037 120.400 -0.088 0.000 2.258 37 K HA 0.594 4.915 4.320 0.001 0.000 0.284 37 K C 1.560 178.098 176.600 -0.103 0.000 1.051 37 K CA 0.484 56.712 56.287 -0.099 0.000 0.923 37 K CB 0.885 33.288 32.500 -0.161 0.000 1.046 37 K HN 0.273 nan 8.250 nan 0.000 0.474 38 T N -0.646 113.881 114.554 -0.045 0.000 2.964 38 T HA 0.209 4.559 4.350 0.001 0.000 0.249 38 T C 0.121 174.706 174.700 -0.192 0.000 1.000 38 T CA 0.061 62.120 62.100 -0.069 0.000 0.992 38 T CB -0.136 68.770 68.868 0.064 0.000 1.087 38 T HN 0.474 nan 8.240 nan 0.000 0.489 39 H N -0.493 118.491 119.070 -0.144 0.000 2.731 39 H HA 0.636 5.193 4.556 0.001 0.000 0.368 39 H C -1.111 174.135 175.328 -0.138 0.000 1.168 39 H CA -1.411 54.563 56.048 -0.123 0.000 1.181 39 H CB 0.809 30.564 29.762 -0.011 0.000 1.743 39 H HN 0.057 nan 8.280 nan 0.000 0.547 40 F N 0.886 120.899 119.950 0.105 0.000 2.418 40 F HA 0.121 4.648 4.527 0.000 0.000 0.341 40 F C 0.845 176.707 175.800 0.103 0.000 1.120 40 F CA 0.262 58.303 58.000 0.068 0.000 1.232 40 F CB 0.469 39.499 39.000 0.049 0.000 1.175 40 F HN 0.440 nan 8.300 nan 0.000 0.569 41 D N 0.501 121.089 120.400 0.313 0.000 2.294 41 D HA 0.367 5.008 4.640 0.001 0.000 0.250 41 D C -0.010 176.425 176.300 0.225 0.000 1.058 41 D CA 0.091 54.231 54.000 0.232 0.000 0.950 41 D CB 1.780 42.722 40.800 0.236 0.000 1.158 41 D HN 0.500 nan 8.370 nan 0.000 0.453 42 T N -0.587 114.073 114.554 0.177 0.000 2.716 42 T HA 0.431 4.781 4.350 0.001 0.000 0.286 42 T C -1.124 173.649 174.700 0.121 0.000 1.052 42 T CA -0.538 61.669 62.100 0.177 0.000 1.024 42 T CB 0.969 69.948 68.868 0.184 0.000 1.349 42 T HN -0.021 nan 8.240 nan 0.000 0.525 43 V N 2.669 122.645 119.914 0.103 0.000 2.432 43 V HA 0.557 4.678 4.120 0.001 0.000 0.271 43 V C 1.129 177.242 176.094 0.031 0.000 1.046 43 V CA 0.234 62.519 62.300 -0.026 0.000 0.945 43 V CB 0.614 32.245 31.823 -0.321 0.000 0.992 43 V HN 1.031 nan 8.190 nan 0.000 0.471 44 A N 4.317 127.149 122.820 0.020 0.000 2.014 44 A HA 0.347 4.667 4.320 0.001 0.000 0.210 44 A C 0.715 178.310 177.584 0.018 0.000 1.188 44 A CA 0.550 52.605 52.037 0.030 0.000 0.731 44 A CB 0.226 19.242 19.000 0.026 0.000 0.858 44 A HN 0.831 nan 8.150 nan 0.000 0.464 45 E N -1.332 118.868 120.200 -0.000 0.000 2.472 45 E HA 0.341 4.691 4.350 0.001 0.000 0.290 45 E C -1.984 174.613 176.600 -0.005 0.000 1.059 45 E CA -0.590 55.812 56.400 0.005 0.000 0.861 45 E CB 1.355 31.063 29.700 0.014 0.000 1.213 45 E HN -0.056 nan 8.360 nan 0.000 0.425 46 V N 5.001 124.929 119.914 0.022 0.000 2.353 46 V HA 0.100 4.221 4.120 0.001 0.000 0.264 46 V C 1.099 177.222 176.094 0.049 0.000 1.049 46 V CA -0.174 62.142 62.300 0.027 0.000 0.896 46 V CB 0.780 32.662 31.823 0.099 0.000 1.025 46 V HN 0.686 nan 8.190 nan 0.000 0.475 47 V N 3.866 123.758 119.914 -0.037 0.000 2.300 47 V HA 0.076 4.196 4.120 0.001 0.000 0.241 47 V C 0.819 176.817 176.094 -0.161 0.000 1.034 47 V CA 1.293 63.564 62.300 -0.048 0.000 1.021 47 V CB -0.158 31.628 31.823 -0.062 0.000 0.662 47 V HN 0.829 nan 8.190 nan 0.000 0.458 48 K N -0.538 119.696 120.400 -0.277 0.000 2.523 48 K HA 0.620 4.940 4.320 0.001 0.000 0.257 48 K C -2.004 174.333 176.600 -0.438 0.000 0.932 48 K CA -0.425 55.609 56.287 -0.421 0.000 0.812 48 K CB 2.678 35.034 32.500 -0.239 0.000 1.326 48 K HN -0.025 nan 8.250 nan 0.000 0.433 49 V N 2.570 122.154 119.914 -0.550 0.000 2.735 49 V HA 0.499 4.619 4.120 0.001 0.000 0.310 49 V C -1.154 174.803 176.094 -0.229 0.000 1.061 49 V CA -0.712 61.364 62.300 -0.372 0.000 0.913 49 V CB 1.925 33.426 31.823 -0.537 0.000 1.005 49 V HN 0.852 nan 8.190 nan 0.000 0.428 50 E N 1.477 121.638 120.200 -0.065 0.000 2.290 50 E HA 0.560 4.910 4.350 0.001 0.000 0.274 50 E C -0.967 175.810 176.600 0.294 0.000 0.889 50 E CA -0.689 55.769 56.400 0.096 0.000 0.760 50 E CB 2.557 32.300 29.700 0.073 0.000 1.206 50 E HN 0.829 nan 8.360 nan 0.000 0.419 51 T N -0.057 114.634 114.554 0.228 0.000 2.940 51 T HA 0.554 4.904 4.350 0.001 0.000 0.288 51 T C -0.419 174.257 174.700 -0.041 0.000 1.033 51 T CA -0.826 61.365 62.100 0.152 0.000 1.033 51 T CB 1.935 70.886 68.868 0.139 0.000 1.079 51 T HN 0.452 nan 8.240 nan 0.000 0.496 52 Q N 1.660 121.339 119.800 -0.203 0.000 2.331 52 Q HA 0.425 4.765 4.340 0.001 0.000 0.249 52 Q C -1.829 174.051 176.000 -0.201 0.000 0.913 52 Q CA -0.678 54.901 55.803 -0.374 0.000 0.874 52 Q CB 2.081 30.230 28.738 -0.981 0.000 1.384 52 Q HN 0.707 nan 8.270 nan 0.000 0.427 53 V N 3.408 123.253 119.914 -0.114 0.000 2.637 53 V HA 0.197 4.318 4.120 0.001 0.000 0.296 53 V C -0.018 176.047 176.094 -0.048 0.000 1.046 53 V CA -0.104 62.162 62.300 -0.058 0.000 1.066 53 V CB 1.367 33.174 31.823 -0.026 0.000 0.968 53 V HN 0.582 nan 8.190 nan 0.000 0.483 54 V N 5.036 124.937 119.914 -0.023 0.000 2.289 54 V HA 0.724 4.845 4.120 0.001 0.000 0.272 54 V C 0.257 176.396 176.094 0.075 0.000 1.026 54 V CA -0.226 62.083 62.300 0.014 0.000 0.807 54 V CB 0.976 32.772 31.823 -0.045 0.000 1.044 54 V HN 0.998 nan 8.190 nan 0.000 0.443 55 A N 3.234 126.131 122.820 0.129 0.000 2.401 55 A HA 1.068 5.388 4.320 0.001 0.000 0.310 55 A C 0.199 177.890 177.584 0.178 0.000 1.075 55 A CA 0.071 52.184 52.037 0.127 0.000 0.746 55 A CB 2.121 21.154 19.000 0.055 0.000 1.277 55 A HN 1.318 nan 8.150 nan 0.000 0.425 56 G N -0.842 108.041 108.800 0.138 0.000 2.367 56 G HA2 0.575 4.535 3.960 0.001 0.000 0.272 56 G HA3 0.575 4.535 3.960 0.001 0.000 0.272 56 G C -0.711 174.175 174.900 -0.024 0.000 1.271 56 G CA 0.434 45.513 45.100 -0.036 0.000 0.893 56 G HN 1.790 nan 8.290 nan 0.000 0.485 57 T N -0.002 114.436 114.554 -0.193 0.000 3.071 57 T HA 0.558 4.908 4.350 0.001 0.000 0.311 57 T C -1.434 173.082 174.700 -0.307 0.000 1.042 57 T CA -0.666 61.303 62.100 -0.219 0.000 1.028 57 T CB 1.335 70.007 68.868 -0.327 0.000 1.068 57 T HN 0.482 nan 8.240 nan 0.000 0.451 58 N N 3.493 122.097 118.700 -0.160 0.000 2.444 58 N HA 0.314 5.055 4.740 0.001 0.000 0.271 58 N C -1.339 173.992 175.510 -0.297 0.000 1.069 58 N CA -0.096 52.919 53.050 -0.058 0.000 0.965 58 N CB 0.704 39.237 38.487 0.077 0.000 1.092 58 N HN 0.592 nan 8.380 nan 0.000 0.476 59 Y N 1.080 121.412 120.300 0.055 0.000 2.417 59 Y HA 0.278 4.829 4.550 0.001 0.000 0.336 59 Y C 0.828 176.740 175.900 0.019 0.000 0.961 59 Y CA -0.726 57.388 58.100 0.025 0.000 1.215 59 Y CB 0.872 39.338 38.460 0.010 0.000 1.120 59 Y HN 0.219 nan 8.280 nan 0.000 0.499 60 R N 4.502 125.063 120.500 0.103 0.000 2.216 60 R HA 0.532 4.872 4.340 0.001 0.000 0.332 60 R C -1.557 174.768 176.300 0.042 0.000 1.056 60 R CA -0.232 55.899 56.100 0.052 0.000 0.901 60 R CB 0.233 30.543 30.300 0.018 0.000 1.039 60 R HN 0.713 nan 8.270 nan 0.000 0.456 61 L N 4.041 125.265 121.223 0.001 0.000 2.325 61 L HA 0.386 4.727 4.340 0.001 0.000 0.281 61 L C -0.298 176.512 176.870 -0.099 0.000 1.004 61 L CA -0.783 54.039 54.840 -0.031 0.000 0.823 61 L CB 2.166 44.210 42.059 -0.025 0.000 1.236 61 L HN 0.601 nan 8.230 nan 0.000 0.415 62 T N 4.926 119.440 114.554 -0.067 0.000 2.744 62 T HA 0.674 5.024 4.350 0.001 0.000 0.291 62 T C -0.088 174.570 174.700 -0.070 0.000 0.957 62 T CA -0.172 61.880 62.100 -0.080 0.000 1.002 62 T CB 0.655 69.497 68.868 -0.043 0.000 0.919 62 T HN 0.286 nan 8.240 nan 0.000 0.468 63 L N 2.380 123.546 121.223 -0.094 0.000 2.303 63 L HA 0.655 4.995 4.340 0.001 0.000 0.256 63 L C -0.176 176.680 176.870 -0.023 0.000 1.034 63 L CA -1.379 53.430 54.840 -0.052 0.000 0.832 63 L CB 1.634 43.663 42.059 -0.050 0.000 1.403 63 L HN 0.156 nan 8.230 nan 0.000 0.419 64 K N 1.740 122.135 120.400 -0.009 0.000 2.316 64 K HA 0.539 4.859 4.320 0.001 0.000 0.267 64 K C -1.127 175.454 176.600 -0.033 0.000 1.025 64 K CA -0.359 55.924 56.287 -0.006 0.000 0.896 64 K CB 1.572 34.064 32.500 -0.013 0.000 1.124 64 K HN 0.256 nan 8.250 nan 0.000 0.451 65 V N 1.763 121.684 119.914 0.012 0.000 2.630 65 V HA 0.831 4.951 4.120 0.001 0.000 0.305 65 V C -0.251 175.844 176.094 0.003 0.000 1.046 65 V CA -0.863 61.458 62.300 0.035 0.000 0.934 65 V CB 1.757 33.669 31.823 0.147 0.000 1.003 65 V HN 0.824 nan 8.190 nan 0.000 0.451 66 A N 2.512 125.325 122.820 -0.011 0.000 2.594 66 A HA 0.636 4.957 4.320 0.001 0.000 0.295 66 A C -0.598 177.009 177.584 0.038 0.000 1.071 66 A CA -0.643 51.404 52.037 0.018 0.000 0.685 66 A CB 1.245 20.213 19.000 -0.052 0.000 1.285 66 A HN 0.838 nan 8.150 nan 0.000 0.405 67 E N 0.987 121.220 120.200 0.056 0.000 2.502 67 E HA 0.274 4.625 4.350 0.001 0.000 0.261 67 E C 0.659 177.288 176.600 0.049 0.000 0.974 67 E CA 0.605 57.036 56.400 0.050 0.000 0.936 67 E CB 0.436 30.165 29.700 0.048 0.000 0.926 67 E HN 0.800 nan 8.360 nan 0.000 0.459 68 S N 2.038 117.771 115.700 0.056 0.000 2.738 68 S HA 0.183 4.653 4.470 0.001 0.000 0.284 68 S C 1.094 175.711 174.600 0.028 0.000 1.146 68 S CA 0.015 58.244 58.200 0.048 0.000 0.997 68 S CB 1.422 64.674 63.200 0.085 0.000 1.081 68 S HN 0.662 nan 8.310 nan 0.000 0.553 69 T N -2.086 112.471 114.554 0.005 0.000 3.067 69 T HA 0.133 4.483 4.350 0.001 0.000 0.261 69 T C 0.858 175.555 174.700 -0.005 0.000 1.110 69 T CA 0.012 62.110 62.100 -0.003 0.000 1.113 69 T CB -1.022 67.836 68.868 -0.017 0.000 0.917 69 T HN 0.553 nan 8.240 nan 0.000 0.499 70 c N 2.658 121.254 118.600 -0.007 0.000 2.539 70 c HA 0.417 4.987 4.570 0.001 0.000 0.392 70 c C 0.768 174.875 174.090 0.028 0.000 1.269 70 c CA -1.018 55.312 56.329 0.001 0.000 2.250 70 c CB 0.258 42.760 42.510 -0.014 0.000 2.584 70 c HN 0.510 nan 8.230 nan 0.000 0.589 71 E N 1.462 121.675 120.200 0.022 0.000 2.231 71 E HA 0.174 4.524 4.350 0.001 0.000 0.277 71 E C 0.561 177.181 176.600 0.033 0.000 0.999 71 E CA -0.431 55.983 56.400 0.024 0.000 0.827 71 E CB 1.085 30.793 29.700 0.014 0.000 1.101 71 E HN 0.576 nan 8.360 nan 0.000 0.393 72 L N 1.362 122.602 121.223 0.029 0.000 2.263 72 L HA -0.219 4.121 4.340 0.001 0.000 0.216 72 L C 2.521 179.405 176.870 0.023 0.000 1.111 72 L CA 1.665 56.521 54.840 0.027 0.000 0.773 72 L CB -0.862 41.203 42.059 0.010 0.000 0.906 72 L HN 0.675 nan 8.230 nan 0.000 0.439 73 T N -3.696 110.868 114.554 0.018 0.000 3.007 73 T HA -0.058 4.293 4.350 0.001 0.000 0.270 73 T C 1.012 175.722 174.700 0.016 0.000 1.107 73 T CA 0.578 62.686 62.100 0.013 0.000 1.118 73 T CB -0.286 68.588 68.868 0.009 0.000 0.889 73 T HN 0.395 nan 8.240 nan 0.000 0.506 74 S N 0.454 116.168 115.700 0.023 0.000 2.718 74 S HA 0.514 4.985 4.470 0.001 0.000 0.300 74 S C -0.243 174.381 174.600 0.041 0.000 1.117 74 S CA -0.800 57.413 58.200 0.022 0.000 1.002 74 S CB 1.307 64.513 63.200 0.011 0.000 1.092 74 S HN 0.185 nan 8.310 nan 0.000 0.542 75 T N 2.679 117.253 114.554 0.034 0.000 2.752 75 T HA 0.162 4.512 4.350 0.001 0.000 0.295 75 T C -0.557 174.188 174.700 0.074 0.000 0.923 75 T CA 0.072 62.205 62.100 0.054 0.000 1.112 75 T CB -0.577 68.309 68.868 0.031 0.000 0.884 75 T HN 0.539 nan 8.240 nan 0.000 0.525 76 Y N 4.936 125.227 120.300 -0.016 0.000 2.569 76 Y HA 0.141 4.691 4.550 0.001 0.000 0.332 76 Y C 0.562 176.452 175.900 -0.016 0.000 1.120 76 Y CA 0.011 58.101 58.100 -0.017 0.000 1.416 76 Y CB 0.277 38.723 38.460 -0.022 0.000 1.210 76 Y HN 0.536 nan 8.280 nan 0.000 0.528 77 N N 5.878 124.319 118.700 -0.432 0.000 2.410 77 N HA 0.099 4.840 4.740 0.001 0.000 0.287 77 N C 0.131 175.330 175.510 -0.518 0.000 1.044 77 N CA -0.546 52.328 53.050 -0.293 0.000 0.881 77 N CB 1.515 39.908 38.487 -0.155 0.000 1.405 77 N HN 0.881 nan 8.380 nan 0.000 0.490 78 K N 2.225 122.438 120.400 -0.311 0.000 2.147 78 K HA -0.092 4.228 4.320 0.001 0.000 0.205 78 K C 0.297 176.801 176.600 -0.159 0.000 1.049 78 K CA 1.247 57.402 56.287 -0.220 0.000 0.936 78 K CB 0.179 32.688 32.500 0.015 0.000 0.722 78 K HN 0.335 nan 8.250 nan 0.000 0.446 79 D N 1.009 121.336 120.400 -0.121 0.000 2.219 79 D HA -0.096 4.544 4.640 0.001 0.000 0.205 79 D C 1.805 178.047 176.300 -0.098 0.000 0.970 79 D CA 1.936 55.885 54.000 -0.084 0.000 0.851 79 D CB 0.074 40.839 40.800 -0.059 0.000 0.943 79 D HN 0.610 nan 8.370 nan 0.000 0.488 80 T N -2.860 111.611 114.554 -0.139 0.000 2.969 80 T HA 0.069 4.419 4.350 0.001 0.000 0.250 80 T C 1.297 175.905 174.700 -0.154 0.000 1.021 80 T CA -0.221 61.806 62.100 -0.122 0.000 1.003 80 T CB -0.321 68.485 68.868 -0.102 0.000 1.040 80 T HN -0.029 nan 8.240 nan 0.000 0.492 81 c N 3.616 122.057 118.600 -0.265 0.000 2.615 81 c HA 0.580 5.151 4.570 0.001 0.000 0.503 81 c C 0.559 174.542 174.090 -0.178 0.000 1.039 81 c CA -1.397 54.763 56.329 -0.283 0.000 1.226 81 c CB -2.399 39.739 42.510 -0.621 0.000 1.447 81 c HN 0.533 nan 8.230 nan 0.000 0.572 82 L N 3.902 125.069 121.223 -0.095 0.000 2.439 82 L HA 0.409 4.749 4.340 0.001 0.000 0.259 82 L C -1.716 175.144 176.870 -0.016 0.000 1.129 82 L CA -1.571 53.241 54.840 -0.048 0.000 0.803 82 L CB 0.540 42.577 42.059 -0.036 0.000 1.161 82 L HN 0.193 nan 8.230 nan 0.000 0.462 83 P HA 0.036 nan 4.420 nan 0.000 0.271 83 P C -1.015 176.304 177.300 0.031 0.000 1.226 83 P CA -0.302 62.801 63.100 0.006 0.000 0.765 83 P CB 0.689 32.371 31.700 -0.031 0.000 0.835 84 K N 2.782 123.208 120.400 0.043 0.000 2.447 84 K HA 0.147 4.467 4.320 0.001 0.000 0.281 84 K C 1.577 178.222 176.600 0.075 0.000 1.031 84 K CA -0.090 56.227 56.287 0.049 0.000 1.019 84 K CB 0.258 32.786 32.500 0.046 0.000 0.918 84 K HN 0.438 nan 8.250 nan 0.000 0.476 85 A N 4.335 127.190 122.820 0.058 0.000 1.986 85 A HA -0.226 4.094 4.320 0.001 0.000 0.220 85 A C 1.485 179.105 177.584 0.059 0.000 1.171 85 A CA 1.912 53.987 52.037 0.063 0.000 0.640 85 A CB -0.270 18.752 19.000 0.037 0.000 0.811 85 A HN 0.876 nan 8.150 nan 0.000 0.451 86 D N -0.059 120.370 120.400 0.049 0.000 2.120 86 D HA 0.148 4.788 4.640 0.001 0.000 0.202 86 D C 1.317 177.648 176.300 0.050 0.000 0.972 86 D CA 1.033 55.054 54.000 0.036 0.000 0.837 86 D CB -0.663 40.154 40.800 0.028 0.000 0.989 86 D HN 0.427 nan 8.370 nan 0.000 0.469 87 A N 0.834 123.703 122.820 0.082 0.000 2.616 87 A HA 0.262 4.582 4.320 0.001 0.000 0.234 87 A C 0.425 178.103 177.584 0.157 0.000 1.024 87 A CA 0.621 52.724 52.037 0.111 0.000 0.758 87 A CB 0.005 19.077 19.000 0.119 0.000 0.939 87 A HN 0.212 nan 8.150 nan 0.000 0.510 88 A N 3.024 125.919 122.820 0.124 0.000 2.363 88 A HA 0.547 4.867 4.320 0.001 0.000 0.270 88 A C -0.093 177.650 177.584 0.266 0.000 1.121 88 A CA -0.499 51.603 52.037 0.109 0.000 0.800 88 A CB -0.083 18.951 19.000 0.057 0.000 1.052 88 A HN 0.869 nan 8.150 nan 0.000 0.493 89 H N 1.721 120.807 119.070 0.027 0.000 2.646 89 H HA 0.427 4.984 4.556 0.001 0.000 0.325 89 H C 0.119 175.466 175.328 0.032 0.000 1.075 89 H CA -0.011 56.057 56.048 0.032 0.000 1.421 89 H CB 0.499 30.277 29.762 0.027 0.000 1.461 89 H HN 0.587 nan 8.280 nan 0.000 0.525 90 R N 1.718 122.307 120.500 0.149 0.000 2.562 90 R HA 0.358 4.698 4.340 0.001 0.000 0.298 90 R C -0.495 175.849 176.300 0.072 0.000 0.961 90 R CA -0.799 55.360 56.100 0.098 0.000 0.881 90 R CB 1.418 31.773 30.300 0.091 0.000 1.159 90 R HN 0.475 nan 8.270 nan 0.000 0.450 91 T N 2.732 117.316 114.554 0.050 0.000 2.723 91 T HA 0.233 4.584 4.350 0.001 0.000 0.297 91 T C -0.156 174.542 174.700 -0.004 0.000 0.925 91 T CA -0.102 62.010 62.100 0.020 0.000 1.030 91 T CB -0.138 68.739 68.868 0.016 0.000 0.905 91 T HN 0.512 nan 8.240 nan 0.000 0.502 92 c N 2.849 121.422 118.600 -0.045 0.000 2.667 92 c HA 0.850 5.420 4.570 0.001 0.000 0.323 92 c C 0.608 174.549 174.090 -0.248 0.000 1.214 92 c CA -0.754 55.504 56.329 -0.118 0.000 1.721 92 c CB 1.923 44.376 42.510 -0.094 0.000 2.275 92 c HN 0.785 nan 8.230 nan 0.000 0.491 93 T N 0.751 115.125 114.554 -0.301 0.000 2.900 93 T HA 0.763 5.113 4.350 0.001 0.000 0.295 93 T C -0.560 173.898 174.700 -0.403 0.000 1.044 93 T CA -0.284 61.640 62.100 -0.293 0.000 0.995 93 T CB 1.907 70.692 68.868 -0.138 0.000 1.072 93 T HN 0.883 nan 8.240 nan 0.000 0.473 94 T N 0.755 115.107 114.554 -0.336 0.000 2.802 94 T HA 0.636 4.987 4.350 0.001 0.000 0.311 94 T C -1.923 172.747 174.700 -0.050 0.000 1.405 94 T CA -0.412 61.557 62.100 -0.218 0.000 1.016 94 T CB 1.395 70.051 68.868 -0.353 0.000 1.352 94 T HN 0.369 nan 8.240 nan 0.000 0.498 95 V N 2.673 122.612 119.914 0.042 0.000 2.588 95 V HA 0.685 4.806 4.120 0.001 0.000 0.304 95 V C -0.605 175.579 176.094 0.150 0.000 1.042 95 V CA -0.644 61.710 62.300 0.091 0.000 0.877 95 V CB 1.855 33.725 31.823 0.078 0.000 0.996 95 V HN 0.769 nan 8.190 nan 0.000 0.425 96 V N 5.361 125.396 119.914 0.200 0.000 2.407 96 V HA 0.431 4.551 4.120 0.001 0.000 0.291 96 V C -0.630 175.646 176.094 0.304 0.000 1.018 96 V CA -0.542 61.895 62.300 0.229 0.000 0.842 96 V CB 1.505 33.439 31.823 0.184 0.000 0.996 96 V HN 0.706 nan 8.190 nan 0.000 0.426 97 F N 4.118 124.143 119.950 0.124 0.000 2.404 97 F HA 0.576 5.103 4.527 0.000 0.000 0.345 97 F C 0.248 176.119 175.800 0.120 0.000 1.110 97 F CA -0.389 57.670 58.000 0.098 0.000 1.130 97 F CB 1.102 40.132 39.000 0.049 0.000 1.129 97 F HN 0.586 nan 8.300 nan 0.000 0.500 98 E N 5.519 125.263 120.200 -0.759 0.000 2.402 98 E HA 0.186 4.536 4.350 0.001 0.000 0.244 98 E C -1.080 175.062 176.600 -0.763 0.000 0.945 98 E CA -0.828 55.253 56.400 -0.531 0.000 0.774 98 E CB 0.392 30.045 29.700 -0.079 0.000 1.296 98 E HN 0.798 nan 8.360 nan 0.000 0.414 99 N N 2.856 121.091 118.700 -0.775 0.000 2.354 99 N HA 0.037 4.777 4.740 0.001 0.000 0.246 99 N C 1.255 176.662 175.510 -0.172 0.000 1.285 99 N CA -0.347 52.468 53.050 -0.392 0.000 0.925 99 N CB 0.610 39.072 38.487 -0.042 0.000 1.174 99 N HN 0.376 nan 8.380 nan 0.000 0.478 100 L N -1.326 119.848 121.223 -0.081 0.000 2.021 100 L HA -0.287 4.053 4.340 0.001 0.000 0.215 100 L C 2.153 179.001 176.870 -0.036 0.000 1.074 100 L CA 1.675 56.488 54.840 -0.046 0.000 0.760 100 L CB -0.758 41.290 42.059 -0.019 0.000 0.889 100 L HN 0.552 nan 8.230 nan 0.000 0.433 101 Q N 0.006 119.791 119.800 -0.024 0.000 2.217 101 Q HA -0.171 4.170 4.340 0.001 0.000 0.209 101 Q C 1.752 177.738 176.000 -0.023 0.000 0.988 101 Q CA 1.820 57.614 55.803 -0.014 0.000 0.878 101 Q CB -0.454 28.284 28.738 0.000 0.000 0.909 101 Q HN 0.684 nan 8.270 nan 0.000 0.424 102 G N -0.855 107.919 108.800 -0.043 0.000 2.184 102 G HA2 -0.179 3.781 3.960 0.001 0.000 0.206 102 G HA3 -0.179 3.781 3.960 0.001 0.000 0.206 102 G C -0.795 174.081 174.900 -0.041 0.000 0.995 102 G CA -0.067 45.006 45.100 -0.046 0.000 0.651 102 G HN 0.315 nan 8.290 nan 0.000 0.511 103 D N 1.762 122.147 120.400 -0.026 0.000 2.425 103 D HA 0.471 5.111 4.640 0.001 0.000 0.247 103 D C 0.690 176.989 176.300 -0.001 0.000 1.147 103 D CA 0.620 54.621 54.000 0.002 0.000 0.879 103 D CB 0.911 41.732 40.800 0.034 0.000 1.179 103 D HN 0.521 nan 8.370 nan 0.000 0.456 104 K N 0.396 120.808 120.400 0.020 0.000 2.281 104 K HA 0.682 5.002 4.320 0.001 0.000 0.242 104 K C -0.510 176.146 176.600 0.093 0.000 0.971 104 K CA -1.059 55.254 56.287 0.044 0.000 0.834 104 K CB 1.773 34.286 32.500 0.021 0.000 1.181 104 K HN 0.427 nan 8.250 nan 0.000 0.435 105 S N -0.653 115.133 115.700 0.144 0.000 2.677 105 S HA 0.318 4.789 4.470 0.001 0.000 0.283 105 S C -0.720 173.965 174.600 0.142 0.000 1.159 105 S CA -0.879 57.403 58.200 0.138 0.000 1.001 105 S CB 1.204 64.505 63.200 0.169 0.000 1.032 105 S HN 0.226 nan 8.310 nan 0.000 0.487 106 V N 4.070 124.050 119.914 0.110 0.000 2.320 106 V HA 0.434 4.554 4.120 0.001 0.000 0.265 106 V C 0.919 177.100 176.094 0.146 0.000 1.048 106 V CA -0.442 61.941 62.300 0.139 0.000 0.865 106 V CB 0.434 32.328 31.823 0.118 0.000 1.043 106 V HN 1.075 nan 8.190 nan 0.000 0.474 107 S N 7.346 123.138 115.700 0.154 0.000 2.563 107 S HA 0.200 4.670 4.470 0.001 0.000 0.284 107 S C -1.982 172.729 174.600 0.186 0.000 1.331 107 S CA -0.835 57.444 58.200 0.132 0.000 1.047 107 S CB 0.289 63.549 63.200 0.101 0.000 0.859 107 S HN 0.639 nan 8.310 nan 0.000 0.514 108 P HA 0.033 nan 4.420 nan 0.000 0.261 108 P C -0.495 176.962 177.300 0.263 0.000 1.183 108 P CA -0.073 63.130 63.100 0.172 0.000 0.761 108 P CB -0.055 31.704 31.700 0.098 0.000 0.785 109 F N 2.784 122.738 119.950 0.008 0.000 2.608 109 F HA 0.045 4.572 4.527 -0.000 0.000 0.380 109 F C 1.459 177.265 175.800 0.010 0.000 1.083 109 F CA 0.791 58.796 58.000 0.008 0.000 1.266 109 F CB -0.036 38.965 39.000 0.002 0.000 1.076 109 F HN 0.263 nan 8.300 nan 0.000 0.574 110 E N 3.087 123.327 120.200 0.066 0.000 2.145 110 E HA 0.372 4.723 4.350 0.001 0.000 0.270 110 E C -1.151 175.458 176.600 0.016 0.000 0.906 110 E CA -0.303 56.121 56.400 0.040 0.000 0.761 110 E CB 1.684 31.388 29.700 0.007 0.000 1.116 110 E HN 0.472 nan 8.360 nan 0.000 0.408 111 c N 2.348 120.975 118.600 0.046 0.000 2.498 111 c HA 0.347 4.918 4.570 0.001 0.000 0.316 111 c C 0.295 174.404 174.090 0.031 0.000 1.209 111 c CA -1.032 55.321 56.329 0.040 0.000 1.518 111 c CB 0.832 43.388 42.510 0.077 0.000 2.147 111 c HN 0.640 nan 8.230 nan 0.000 0.483 112 E N 0.992 121.205 120.200 0.022 0.000 2.415 112 E HA 0.214 4.565 4.350 0.001 0.000 0.263 112 E C 0.787 177.403 176.600 0.027 0.000 0.995 112 E CA 0.098 56.511 56.400 0.020 0.000 0.915 112 E CB 0.700 30.410 29.700 0.017 0.000 0.951 112 E HN 0.831 nan 8.360 nan 0.000 0.449 113 A N 3.744 126.578 122.820 0.023 0.000 2.014 113 A HA 0.051 4.371 4.320 0.001 0.000 0.218 113 A C 1.276 178.873 177.584 0.022 0.000 1.163 113 A CA 0.943 52.994 52.037 0.024 0.000 0.652 113 A CB -0.141 18.871 19.000 0.020 0.000 0.808 113 A HN 0.694 nan 8.150 nan 0.000 0.449 114 A N 0.000 122.832 122.820 0.019 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.047 52.037 0.017 0.000 0.836 114 A CB 0.000 19.008 19.000 0.014 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486