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 1zbb_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKTE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.605 176.600 0.009 0.000 0.988 13 K CA 0.000 56.291 56.287 0.008 0.000 0.838 13 K CB 0.000 32.505 32.500 0.008 0.000 1.064 14 A N 2.377 125.203 122.820 0.009 0.000 2.021 14 A HA -0.111 4.209 4.320 0.000 0.000 0.206 14 A C 0.545 178.135 177.584 0.011 0.000 1.210 14 A CA 1.330 53.372 52.037 0.009 0.000 0.733 14 A CB -0.048 18.958 19.000 0.010 0.000 0.839 14 A HN 0.363 nan 8.150 nan 0.000 0.495 15 K N 0.451 120.859 120.400 0.013 0.000 2.221 15 K HA 0.411 4.731 4.320 0.000 0.000 0.258 15 K C -0.175 176.437 176.600 0.019 0.000 0.944 15 K CA 0.020 56.316 56.287 0.015 0.000 0.823 15 K CB 1.311 33.820 32.500 0.016 0.000 1.113 15 K HN 0.661 nan 8.250 nan 0.000 0.431 16 T N -0.717 113.850 114.554 0.021 0.000 2.856 16 T HA 0.183 4.533 4.350 0.000 0.000 0.306 16 T C 1.308 176.027 174.700 0.032 0.000 1.062 16 T CA -0.263 61.853 62.100 0.026 0.000 1.083 16 T CB 0.952 69.835 68.868 0.025 0.000 0.984 16 T HN 0.486 nan 8.240 nan 0.000 0.542 17 R N 0.614 121.139 120.500 0.041 0.000 2.115 17 R HA -0.053 4.287 4.340 0.000 0.000 0.230 17 R C 2.888 179.215 176.300 0.046 0.000 1.111 17 R CA 1.343 57.471 56.100 0.047 0.000 0.976 17 R CB -0.463 29.875 30.300 0.064 0.000 0.870 17 R HN 0.695 nan 8.270 nan 0.000 0.445 18 S N 0.556 116.286 115.700 0.049 0.000 2.368 18 S HA -0.165 4.305 4.470 0.000 0.000 0.225 18 S C 2.102 176.728 174.600 0.043 0.000 1.030 18 S CA 1.692 59.925 58.200 0.054 0.000 0.999 18 S CB -0.199 63.039 63.200 0.062 0.000 0.844 18 S HN 0.499 nan 8.310 nan 0.000 0.459 19 S N 2.272 117.993 115.700 0.035 0.000 2.368 19 S HA -0.080 4.390 4.470 0.000 0.000 0.225 19 S C 1.795 176.409 174.600 0.023 0.000 1.030 19 S CA 0.763 58.980 58.200 0.028 0.000 0.999 19 S CB -0.431 62.783 63.200 0.023 0.000 0.844 19 S HN 0.403 nan 8.310 nan 0.000 0.459 20 R N 1.261 121.775 120.500 0.024 0.000 2.152 20 R HA 0.137 4.477 4.340 0.000 0.000 0.232 20 R C 2.302 178.613 176.300 0.018 0.000 1.117 20 R CA 1.098 57.211 56.100 0.021 0.000 0.981 20 R CB -0.487 29.827 30.300 0.023 0.000 0.870 20 R HN 0.615 nan 8.270 nan 0.000 0.451 21 A N -0.145 122.688 122.820 0.021 0.000 2.238 21 A HA 0.235 4.555 4.320 0.000 0.000 0.210 21 A C 1.266 178.855 177.584 0.008 0.000 1.179 21 A CA 0.598 52.644 52.037 0.014 0.000 0.827 21 A CB 0.163 19.175 19.000 0.020 0.000 0.856 21 A HN 0.382 nan 8.150 nan 0.000 0.488 22 G N -0.681 108.128 108.800 0.014 0.000 2.198 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 22 G C -0.095 174.817 174.900 0.020 0.000 1.042 22 G CA 0.571 45.679 45.100 0.013 0.000 0.791 22 G HN 0.478 nan 8.290 nan 0.000 0.502 23 L N -1.154 120.091 121.223 0.037 0.000 2.319 23 L HA 0.527 4.867 4.340 0.000 0.000 0.267 23 L C 1.203 178.129 176.870 0.095 0.000 1.011 23 L CA -1.279 53.598 54.840 0.062 0.000 0.818 23 L CB 1.494 43.596 42.059 0.073 0.000 1.316 23 L HN -0.054 nan 8.230 nan 0.000 0.432 24 Q N 0.487 120.375 119.800 0.147 0.000 2.297 24 Q HA 0.202 4.542 4.340 0.000 0.000 0.203 24 Q C -0.107 176.036 176.000 0.239 0.000 0.931 24 Q CA 0.591 56.498 55.803 0.172 0.000 0.885 24 Q CB 0.257 29.113 28.738 0.196 0.000 0.991 24 Q HN 0.344 nan 8.270 nan 0.000 0.498 25 F N 3.543 123.498 119.950 0.010 0.000 2.471 25 F HA 0.152 4.679 4.527 0.000 0.000 0.353 25 F C -1.624 174.186 175.800 0.017 0.000 1.113 25 F CA -2.659 55.349 58.000 0.013 0.000 1.262 25 F CB 0.333 39.342 39.000 0.014 0.000 1.146 25 F HN -0.090 nan 8.300 nan 0.000 0.578 26 P HA 0.017 nan 4.420 nan 0.000 0.267 26 P C 0.689 178.040 177.300 0.085 0.000 1.328 26 P CA 0.296 63.421 63.100 0.043 0.000 0.990 26 P CB 0.618 32.305 31.700 -0.023 0.000 1.168 27 V N 4.393 124.363 119.914 0.093 0.000 2.343 27 V HA -0.192 3.928 4.120 0.000 0.000 0.247 27 V C 2.761 178.923 176.094 0.113 0.000 1.051 27 V CA 2.730 65.088 62.300 0.096 0.000 1.036 27 V CB -1.504 30.368 31.823 0.083 0.000 0.654 27 V HN 0.570 nan 8.190 nan 0.000 0.451 28 G N -0.461 108.399 108.800 0.101 0.000 2.418 28 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 28 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 28 G C 1.719 176.685 174.900 0.110 0.000 1.158 28 G CA 0.949 46.116 45.100 0.112 0.000 0.771 28 G HN 0.450 nan 8.290 nan 0.000 0.545 29 R N -0.066 120.479 120.500 0.076 0.000 2.081 29 R HA -0.022 4.318 4.340 0.000 0.000 0.235 29 R C 2.561 178.917 176.300 0.094 0.000 1.131 29 R CA 1.415 57.553 56.100 0.064 0.000 0.960 29 R CB -0.376 29.942 30.300 0.030 0.000 0.856 29 R HN 0.238 nan 8.270 nan 0.000 0.436 30 V N 0.707 120.683 119.914 0.104 0.000 2.407 30 V HA -0.240 3.880 4.120 0.000 0.000 0.248 30 V C 2.390 178.563 176.094 0.132 0.000 1.055 30 V CA 1.978 64.341 62.300 0.106 0.000 1.049 30 V CB -0.810 31.071 31.823 0.097 0.000 0.662 30 V HN 0.474 nan 8.190 nan 0.000 0.455 31 H N 0.900 120.004 119.070 0.056 0.000 2.321 31 H HA -0.149 4.407 4.556 0.000 0.000 0.300 31 H C 2.492 177.854 175.328 0.058 0.000 1.087 31 H CA 2.371 58.451 56.048 0.053 0.000 1.319 31 H CB -0.113 29.675 29.762 0.044 0.000 1.379 31 H HN 0.352 nan 8.280 nan 0.000 0.501 32 R N 0.137 120.764 120.500 0.211 0.000 2.096 32 R HA -0.079 4.261 4.340 0.000 0.000 0.235 32 R C 2.533 178.909 176.300 0.126 0.000 1.127 32 R CA 1.405 57.573 56.100 0.114 0.000 0.968 32 R CB -0.240 30.097 30.300 0.062 0.000 0.861 32 R HN 0.301 nan 8.270 nan 0.000 0.440 33 L N 0.438 121.743 121.223 0.136 0.000 2.093 33 L HA -0.136 4.204 4.340 0.000 0.000 0.208 33 L C 2.412 179.417 176.870 0.225 0.000 1.085 33 L CA 0.878 55.807 54.840 0.148 0.000 0.755 33 L CB -0.338 41.798 42.059 0.129 0.000 0.904 33 L HN 0.261 nan 8.230 nan 0.000 0.435 34 L N -0.566 120.792 121.223 0.224 0.000 2.046 34 L HA -0.195 4.145 4.340 0.000 0.000 0.208 34 L C 2.879 179.938 176.870 0.314 0.000 1.077 34 L CA 1.313 56.328 54.840 0.292 0.000 0.747 34 L CB -0.413 41.737 42.059 0.152 0.000 0.896 34 L HN 0.195 nan 8.230 nan 0.000 0.432 35 R N 0.462 121.099 120.500 0.228 0.000 2.081 35 R HA -0.191 4.149 4.340 0.000 0.000 0.235 35 R C 2.174 178.526 176.300 0.086 0.000 1.131 35 R CA 1.643 57.834 56.100 0.152 0.000 0.960 35 R CB -0.244 30.122 30.300 0.110 0.000 0.856 35 R HN 0.389 nan 8.270 nan 0.000 0.436 36 K N -0.058 120.389 120.400 0.077 0.000 2.459 36 K HA 0.031 4.351 4.320 0.000 0.000 0.193 36 K C 1.535 178.115 176.600 -0.033 0.000 1.030 36 K CA 1.091 57.392 56.287 0.022 0.000 1.026 36 K CB 0.411 32.928 32.500 0.028 0.000 0.809 36 K HN 0.114 nan 8.250 nan 0.000 0.504 37 G N 1.026 109.800 108.800 -0.044 0.000 2.880 37 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 37 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 37 G C -0.278 174.207 174.900 -0.691 0.000 1.157 37 G CA -0.072 44.801 45.100 -0.378 0.000 0.779 37 G HN 0.562 nan 8.290 nan 0.000 0.539 38 N N -1.655 116.846 118.700 -0.331 0.000 2.758 38 N HA -0.217 4.523 4.740 0.000 0.000 0.248 38 N C 0.439 175.784 175.510 -0.276 0.000 1.076 38 N CA 0.490 53.397 53.050 -0.239 0.000 0.696 38 N CB -1.465 36.900 38.487 -0.202 0.000 0.979 38 N HN 0.557 nan 8.380 nan 0.000 0.550 39 Y N -0.781 119.530 120.300 0.019 0.000 2.365 39 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 39 Y C 1.406 177.313 175.900 0.011 0.000 1.119 39 Y CA 0.784 58.893 58.100 0.014 0.000 1.203 39 Y CB 0.495 38.964 38.460 0.015 0.000 1.026 39 Y HN 0.359 nan 8.280 nan 0.000 0.549 40 A N -0.670 122.236 122.820 0.143 0.000 2.601 40 A HA 0.247 4.567 4.320 0.000 0.000 0.291 40 A C 0.548 178.170 177.584 0.063 0.000 1.075 40 A CA -0.375 51.714 52.037 0.086 0.000 0.671 40 A CB 0.605 19.657 19.000 0.085 0.000 1.277 40 A HN 0.145 nan 8.150 nan 0.000 0.417 41 E N 0.129 120.355 120.200 0.043 0.000 2.058 41 E HA -0.153 4.197 4.350 0.000 0.000 0.194 41 E C 0.427 177.054 176.600 0.045 0.000 0.997 41 E CA 1.281 57.702 56.400 0.034 0.000 0.801 41 E CB 0.046 29.761 29.700 0.024 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.450 42 R N -0.712 119.819 120.500 0.052 0.000 2.854 42 R HA 0.562 4.902 4.340 0.000 0.000 0.271 42 R C -1.385 174.964 176.300 0.082 0.000 0.996 42 R CA -0.857 55.282 56.100 0.064 0.000 0.961 42 R CB 2.666 32.996 30.300 0.049 0.000 1.182 42 R HN -0.118 nan 8.270 nan 0.000 0.479 43 V N 1.296 121.281 119.914 0.118 0.000 2.482 43 V HA 0.420 4.540 4.120 0.000 0.000 0.295 43 V C 0.353 176.508 176.094 0.102 0.000 1.026 43 V CA -0.891 61.476 62.300 0.112 0.000 0.856 43 V CB 1.752 33.685 31.823 0.185 0.000 1.001 43 V HN 0.963 nan 8.190 nan 0.000 0.424 44 G N 2.735 111.548 108.800 0.022 0.000 2.594 44 G HA2 0.416 4.376 3.960 0.000 0.000 0.243 44 G HA3 0.416 4.376 3.960 0.000 0.000 0.243 44 G C 1.097 175.984 174.900 -0.021 0.000 1.229 44 G CA 0.256 45.367 45.100 0.018 0.000 0.843 44 G HN 1.049 nan 8.290 nan 0.000 0.578 45 A N 0.981 123.823 122.820 0.038 0.000 1.933 45 A HA 0.059 4.379 4.320 0.000 0.000 0.218 45 A C 2.509 180.077 177.584 -0.028 0.000 1.175 45 A CA 2.164 54.225 52.037 0.040 0.000 0.628 45 A CB -0.646 18.404 19.000 0.083 0.000 0.814 45 A HN 1.043 nan 8.150 nan 0.000 0.444 46 G N -1.100 107.691 108.800 -0.014 0.000 2.572 46 G HA2 0.187 4.147 3.960 0.000 0.000 0.216 46 G HA3 0.187 4.147 3.960 0.000 0.000 0.216 46 G C 1.549 176.447 174.900 -0.003 0.000 1.133 46 G CA 1.069 46.173 45.100 0.006 0.000 0.791 46 G HN 0.702 nan 8.290 nan 0.000 0.538 47 A N 2.096 124.874 122.820 -0.071 0.000 1.877 47 A HA 0.002 4.322 4.320 0.000 0.000 0.216 47 A C 0.941 178.486 177.584 -0.065 0.000 1.186 47 A CA 1.851 53.839 52.037 -0.082 0.000 0.620 47 A CB -1.058 17.869 19.000 -0.122 0.000 0.822 47 A HN 0.390 nan 8.150 nan 0.000 0.443 48 P HA -0.037 nan 4.420 nan 0.000 0.223 48 P C 1.463 178.764 177.300 0.002 0.000 1.151 48 P CA 1.067 64.110 63.100 -0.096 0.000 0.787 48 P CB -0.056 31.525 31.700 -0.199 0.000 0.788 49 V N -0.921 119.002 119.914 0.014 0.000 2.346 49 V HA -0.209 3.911 4.120 0.000 0.000 0.244 49 V C 2.576 178.706 176.094 0.059 0.000 1.037 49 V CA 1.422 63.747 62.300 0.041 0.000 1.029 49 V CB -1.408 30.438 31.823 0.037 0.000 0.663 49 V HN -0.032 nan 8.190 nan 0.000 0.454 50 Y N 0.150 120.427 120.300 -0.040 0.000 2.145 50 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 50 Y C 2.320 178.196 175.900 -0.042 0.000 1.145 50 Y CA 1.980 60.054 58.100 -0.043 0.000 1.148 50 Y CB -0.029 38.402 38.460 -0.049 0.000 0.981 50 Y HN 0.226 nan 8.280 nan 0.000 0.507 51 L N 0.346 121.692 121.223 0.206 0.000 2.056 51 L HA -0.066 4.274 4.340 0.000 0.000 0.207 51 L C 2.381 179.288 176.870 0.062 0.000 1.078 51 L CA 2.052 56.965 54.840 0.121 0.000 0.749 51 L CB -1.291 40.802 42.059 0.056 0.000 0.901 51 L HN 0.231 nan 8.230 nan 0.000 0.433 52 A N -0.475 122.384 122.820 0.065 0.000 1.933 52 A HA -0.083 4.237 4.320 0.000 0.000 0.218 52 A C 2.441 180.009 177.584 -0.027 0.000 1.175 52 A CA 1.709 53.802 52.037 0.093 0.000 0.628 52 A CB -1.077 18.005 19.000 0.136 0.000 0.814 52 A HN 0.563 nan 8.150 nan 0.000 0.444 53 A N -0.681 122.103 122.820 -0.060 0.000 1.930 53 A HA 0.044 4.364 4.320 0.000 0.000 0.217 53 A C 2.206 179.704 177.584 -0.143 0.000 1.175 53 A CA 1.686 53.646 52.037 -0.130 0.000 0.627 53 A CB -0.756 18.133 19.000 -0.184 0.000 0.815 53 A HN 0.358 nan 8.150 nan 0.000 0.443 54 V N 0.156 120.006 119.914 -0.106 0.000 2.358 54 V HA -0.214 3.906 4.120 0.000 0.000 0.246 54 V C 2.542 178.602 176.094 -0.058 0.000 1.047 54 V CA 1.757 64.037 62.300 -0.033 0.000 1.035 54 V CB -0.704 31.137 31.823 0.031 0.000 0.658 54 V HN 0.564 nan 8.190 nan 0.000 0.452 55 L N -0.097 121.046 121.223 -0.134 0.000 2.046 55 L HA -0.221 4.119 4.340 0.000 0.000 0.208 55 L C 2.588 179.059 176.870 -0.665 0.000 1.077 55 L CA 2.113 56.813 54.840 -0.233 0.000 0.747 55 L CB -0.589 41.439 42.059 -0.052 0.000 0.896 55 L HN 0.442 nan 8.230 nan 0.000 0.432 56 E N -0.256 119.342 120.200 -1.003 0.000 2.072 56 E HA -0.286 4.064 4.350 0.000 0.000 0.191 56 E C 2.231 178.549 176.600 -0.470 0.000 0.985 56 E CA 1.308 57.000 56.400 -1.179 0.000 0.801 56 E CB -0.192 29.052 29.700 -0.759 0.000 0.750 56 E HN 0.449 nan 8.360 nan 0.000 0.452 57 Y N 1.205 121.301 120.300 -0.340 0.000 2.145 57 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 57 Y C 1.856 177.661 175.900 -0.157 0.000 1.145 57 Y CA 1.669 59.648 58.100 -0.201 0.000 1.148 57 Y CB -0.295 38.066 38.460 -0.164 0.000 0.981 57 Y HN 0.031 nan 8.280 nan 0.000 0.507 58 L N -0.793 120.199 121.223 -0.386 0.000 2.093 58 L HA -0.206 4.134 4.340 0.000 0.000 0.208 58 L C 2.334 179.022 176.870 -0.304 0.000 1.085 58 L CA 1.724 56.334 54.840 -0.384 0.000 0.755 58 L CB -0.862 41.116 42.059 -0.135 0.000 0.904 58 L HN 0.212 nan 8.230 nan 0.000 0.435 59 T N -0.110 114.295 114.554 -0.249 0.000 2.746 59 T HA -0.147 4.203 4.350 0.000 0.000 0.267 59 T C 2.012 176.629 174.700 -0.138 0.000 1.039 59 T CA 1.304 63.328 62.100 -0.126 0.000 1.142 59 T CB -0.167 68.682 68.868 -0.031 0.000 0.866 59 T HN 0.443 nan 8.240 nan 0.000 0.444 60 A N 1.312 124.007 122.820 -0.209 0.000 1.930 60 A HA -0.095 4.225 4.320 0.000 0.000 0.217 60 A C 2.195 179.656 177.584 -0.204 0.000 1.175 60 A CA 1.894 53.830 52.037 -0.167 0.000 0.627 60 A CB -0.533 18.372 19.000 -0.157 0.000 0.815 60 A HN 0.455 nan 8.150 nan 0.000 0.443 61 E N 0.448 120.437 120.200 -0.352 0.000 2.051 61 E HA -0.129 4.221 4.350 0.000 0.000 0.192 61 E C 1.703 178.206 176.600 -0.162 0.000 0.991 61 E CA 1.559 57.780 56.400 -0.299 0.000 0.799 61 E CB -0.360 29.066 29.700 -0.458 0.000 0.748 61 E HN 0.637 nan 8.360 nan 0.000 0.449 62 I N 0.094 120.579 120.570 -0.142 0.000 2.353 62 I HA -0.200 3.970 4.170 0.000 0.000 0.248 62 I C 2.221 178.311 176.117 -0.045 0.000 1.119 62 I CA 0.652 61.907 61.300 -0.074 0.000 1.417 62 I CB -0.203 37.764 38.000 -0.054 0.000 1.078 62 I HN 0.149 nan 8.210 nan 0.000 0.421 63 L N 0.475 121.670 121.223 -0.046 0.000 2.093 63 L HA -0.193 4.147 4.340 0.000 0.000 0.208 63 L C 2.598 179.454 176.870 -0.023 0.000 1.085 63 L CA 1.115 55.943 54.840 -0.019 0.000 0.755 63 L CB -0.445 41.608 42.059 -0.009 0.000 0.904 63 L HN 0.237 nan 8.230 nan 0.000 0.435 64 E N 1.000 121.175 120.200 -0.042 0.000 2.051 64 E HA -0.213 4.137 4.350 0.000 0.000 0.192 64 E C 2.140 178.721 176.600 -0.032 0.000 0.991 64 E CA 1.538 57.915 56.400 -0.037 0.000 0.799 64 E CB -0.271 29.400 29.700 -0.048 0.000 0.748 64 E HN 0.386 nan 8.360 nan 0.000 0.449 65 L N -0.169 121.033 121.223 -0.034 0.000 2.109 65 L HA -0.011 4.329 4.340 0.000 0.000 0.207 65 L C 2.536 179.398 176.870 -0.013 0.000 1.086 65 L CA 0.965 55.791 54.840 -0.024 0.000 0.760 65 L CB -0.528 41.517 42.059 -0.023 0.000 0.910 65 L HN 0.232 nan 8.230 nan 0.000 0.437 66 A N 0.326 123.145 122.820 -0.001 0.000 1.968 66 A HA -0.027 4.293 4.320 0.000 0.000 0.217 66 A C 2.398 179.979 177.584 -0.004 0.000 1.169 66 A CA 1.383 53.437 52.037 0.029 0.000 0.638 66 A CB -1.013 18.020 19.000 0.056 0.000 0.812 66 A HN 0.409 nan 8.150 nan 0.000 0.446 67 G N 0.211 109.000 108.800 -0.018 0.000 2.402 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 67 G C 1.360 176.217 174.900 -0.072 0.000 1.162 67 G CA 1.050 46.125 45.100 -0.041 0.000 0.777 67 G HN 0.516 nan 8.290 nan 0.000 0.539 68 N N 1.292 119.959 118.700 -0.055 0.000 2.166 68 N HA -0.053 4.687 4.740 0.000 0.000 0.186 68 N C 2.418 177.877 175.510 -0.085 0.000 1.019 68 N CA 1.265 54.280 53.050 -0.058 0.000 0.856 68 N CB -0.493 37.972 38.487 -0.038 0.000 0.993 68 N HN 0.317 nan 8.380 nan 0.000 0.426 69 A N 0.768 123.533 122.820 -0.092 0.000 1.898 69 A HA 0.089 4.409 4.320 0.000 0.000 0.216 69 A C 2.336 179.731 177.584 -0.315 0.000 1.181 69 A CA 1.750 53.717 52.037 -0.117 0.000 0.620 69 A CB -0.807 18.178 19.000 -0.025 0.000 0.819 69 A HN 0.298 nan 8.150 nan 0.000 0.442 70 A N -0.448 122.064 122.820 -0.513 0.000 1.902 70 A HA -0.175 4.145 4.320 0.000 0.000 0.217 70 A C 2.290 179.660 177.584 -0.358 0.000 1.181 70 A CA 1.613 53.144 52.037 -0.843 0.000 0.623 70 A CB -0.537 18.152 19.000 -0.519 0.000 0.818 70 A HN 0.453 nan 8.150 nan 0.000 0.443 71 R N -0.177 120.199 120.500 -0.205 0.000 2.081 71 R HA -0.157 4.183 4.340 0.000 0.000 0.235 71 R C 0.979 177.223 176.300 -0.094 0.000 1.131 71 R CA 1.836 57.867 56.100 -0.114 0.000 0.960 71 R CB -0.444 29.810 30.300 -0.078 0.000 0.856 71 R HN 0.488 nan 8.270 nan 0.000 0.436 72 D N -0.079 120.262 120.400 -0.098 0.000 2.312 72 D HA -0.074 4.566 4.640 0.000 0.000 0.211 72 D C 0.762 177.030 176.300 -0.053 0.000 0.964 72 D CA 0.742 54.705 54.000 -0.062 0.000 0.877 72 D CB -0.156 40.615 40.800 -0.048 0.000 0.924 72 D HN 0.272 nan 8.370 nan 0.000 0.515 73 N N 0.768 119.419 118.700 -0.083 0.000 2.235 73 N HA -0.010 4.730 4.740 0.000 0.000 0.209 73 N C -0.168 175.328 175.510 -0.023 0.000 1.122 73 N CA -0.006 53.023 53.050 -0.035 0.000 0.845 73 N CB 0.720 39.206 38.487 -0.002 0.000 1.004 73 N HN -0.062 nan 8.380 nan 0.000 0.499 74 K N 0.482 120.857 120.400 -0.041 0.000 3.192 74 K HA -0.138 4.182 4.320 0.000 0.000 0.278 74 K C -0.627 175.962 176.600 -0.018 0.000 1.164 74 K CA 0.869 57.141 56.287 -0.024 0.000 0.816 74 K CB -1.597 30.899 32.500 -0.007 0.000 1.256 74 K HN 0.415 nan 8.250 nan 0.000 0.497 75 K N -0.614 119.760 120.400 -0.044 0.000 2.385 75 K HA 0.374 4.694 4.320 0.000 0.000 0.248 75 K C 1.233 177.812 176.600 -0.034 0.000 0.955 75 K CA -0.104 56.175 56.287 -0.014 0.000 0.816 75 K CB 1.558 34.089 32.500 0.052 0.000 1.250 75 K HN 0.121 nan 8.250 nan 0.000 0.434 76 T N -2.117 112.437 114.554 0.000 0.000 3.001 76 T HA 0.097 4.447 4.350 0.000 0.000 0.251 76 T C 0.574 175.285 174.700 0.018 0.000 1.040 76 T CA -0.056 62.042 62.100 -0.003 0.000 0.985 76 T CB 0.210 69.079 68.868 0.002 0.000 1.011 76 T HN 0.416 nan 8.240 nan 0.000 0.509 77 R N 1.187 121.718 120.500 0.053 0.000 2.343 77 R HA 0.565 4.905 4.340 0.000 0.000 0.320 77 R C -0.895 175.506 176.300 0.169 0.000 0.956 77 R CA -0.876 55.271 56.100 0.078 0.000 0.836 77 R CB 0.663 31.000 30.300 0.061 0.000 1.151 77 R HN 0.314 nan 8.270 nan 0.000 0.450 78 I N 7.279 127.946 120.570 0.161 0.000 2.517 78 I HA 0.074 4.244 4.170 0.000 0.000 0.285 78 I C 0.699 176.896 176.117 0.133 0.000 1.106 78 I CA 0.197 61.661 61.300 0.274 0.000 1.402 78 I CB 0.337 38.422 38.000 0.142 0.000 1.399 78 I HN 0.538 nan 8.210 nan 0.000 0.535 79 I N 4.387 124.946 120.570 -0.018 0.000 3.133 79 I HA 0.497 4.667 4.170 0.000 0.000 0.311 79 I C -2.176 173.825 176.117 -0.194 0.000 1.072 79 I CA -2.447 58.751 61.300 -0.170 0.000 1.015 79 I CB 1.000 38.843 38.000 -0.261 0.000 1.233 79 I HN 0.198 nan 8.210 nan 0.000 0.473 80 P HA -0.206 nan 4.420 nan 0.000 0.217 80 P C 1.442 178.678 177.300 -0.106 0.000 1.151 80 P CA 1.465 64.513 63.100 -0.088 0.000 0.849 80 P CB -0.043 31.618 31.700 -0.064 0.000 0.787 81 R N -0.302 120.085 120.500 -0.189 0.000 2.103 81 R HA -0.192 4.148 4.340 0.000 0.000 0.242 81 R C 2.074 178.336 176.300 -0.063 0.000 1.142 81 R CA 1.956 57.966 56.100 -0.150 0.000 0.960 81 R CB -1.635 28.546 30.300 -0.198 0.000 0.858 81 R HN 0.385 nan 8.270 nan 0.000 0.439 82 H N -0.764 118.305 119.070 -0.003 0.000 2.423 82 H HA 0.009 4.565 4.556 0.000 0.000 0.297 82 H C 1.902 177.227 175.328 -0.006 0.000 1.075 82 H CA 1.195 57.241 56.048 -0.004 0.000 1.342 82 H CB 0.049 29.809 29.762 -0.004 0.000 1.395 82 H HN 0.128 nan 8.280 nan 0.000 0.530 83 L N 0.318 121.587 121.223 0.077 0.000 2.072 83 L HA -0.170 4.170 4.340 0.000 0.000 0.205 83 L C 2.663 179.550 176.870 0.028 0.000 1.079 83 L CA 0.995 55.861 54.840 0.043 0.000 0.752 83 L CB -0.237 41.834 42.059 0.019 0.000 0.906 83 L HN 0.243 nan 8.230 nan 0.000 0.436 84 Q N 0.760 120.571 119.800 0.017 0.000 2.050 84 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 84 Q C 2.183 178.196 176.000 0.022 0.000 0.980 84 Q CA 1.746 57.556 55.803 0.012 0.000 0.840 84 Q CB -0.342 28.397 28.738 0.001 0.000 0.898 84 Q HN 0.420 nan 8.270 nan 0.000 0.424 85 L N -0.062 121.184 121.223 0.038 0.000 2.042 85 L HA -0.208 4.132 4.340 0.000 0.000 0.210 85 L C 2.467 179.354 176.870 0.029 0.000 1.076 85 L CA 1.190 56.054 54.840 0.040 0.000 0.749 85 L CB -0.846 41.253 42.059 0.067 0.000 0.893 85 L HN 0.387 nan 8.230 nan 0.000 0.432 86 A N -0.520 122.320 122.820 0.033 0.000 1.902 86 A HA -0.152 4.168 4.320 0.000 0.000 0.217 86 A C 2.309 179.897 177.584 0.006 0.000 1.181 86 A CA 1.900 53.946 52.037 0.016 0.000 0.623 86 A CB -0.762 18.248 19.000 0.017 0.000 0.818 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 V N -0.061 119.857 119.914 0.007 0.000 2.379 87 V HA -0.149 3.971 4.120 0.000 0.000 0.245 87 V C 2.631 178.728 176.094 0.004 0.000 1.044 87 V CA 1.774 64.075 62.300 0.002 0.000 1.036 87 V CB -0.710 31.114 31.823 0.003 0.000 0.664 87 V HN 0.424 nan 8.190 nan 0.000 0.453 88 R N 0.529 121.033 120.500 0.007 0.000 2.148 88 R HA 0.029 4.369 4.340 0.000 0.000 0.223 88 R C 1.666 177.970 176.300 0.007 0.000 1.088 88 R CA 0.634 56.738 56.100 0.007 0.000 0.985 88 R CB -0.902 29.403 30.300 0.008 0.000 0.880 88 R HN 0.492 nan 8.270 nan 0.000 0.451 89 N N 1.035 119.739 118.700 0.007 0.000 2.398 89 N HA -0.064 4.676 4.740 0.000 0.000 0.188 89 N C -0.575 174.937 175.510 0.004 0.000 1.122 89 N CA 0.309 53.362 53.050 0.006 0.000 0.866 89 N CB 0.206 38.697 38.487 0.006 0.000 0.970 89 N HN 0.196 nan 8.380 nan 0.000 0.462 90 D N 0.443 120.845 120.400 0.003 0.000 2.392 90 D HA 0.057 4.697 4.640 0.000 0.000 0.228 90 D C 1.105 177.408 176.300 0.004 0.000 1.074 90 D CA -0.371 53.630 54.000 0.002 0.000 0.838 90 D CB 1.417 42.216 40.800 -0.002 0.000 1.067 90 D HN -0.003 nan 8.370 nan 0.000 0.511 91 E N 2.930 123.133 120.200 0.005 0.000 2.065 91 E HA -0.303 4.047 4.350 0.000 0.000 0.201 91 E C 0.846 177.451 176.600 0.008 0.000 1.016 91 E CA 1.538 57.942 56.400 0.007 0.000 0.818 91 E CB 0.273 29.977 29.700 0.007 0.000 0.749 91 E HN 0.652 nan 8.360 nan 0.000 0.453 92 E N 0.172 120.379 120.200 0.010 0.000 2.072 92 E HA -0.129 4.221 4.350 0.000 0.000 0.190 92 E C 2.415 179.022 176.600 0.011 0.000 0.982 92 E CA 0.767 57.175 56.400 0.014 0.000 0.803 92 E CB -0.053 29.660 29.700 0.022 0.000 0.755 92 E HN 0.363 nan 8.360 nan 0.000 0.453 93 L N 1.251 122.477 121.223 0.005 0.000 2.093 93 L HA -0.172 4.168 4.340 0.000 0.000 0.208 93 L C 2.413 179.284 176.870 0.003 0.000 1.085 93 L CA 0.953 55.793 54.840 0.000 0.000 0.755 93 L CB -0.412 41.642 42.059 -0.009 0.000 0.904 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 N N 0.653 119.355 118.700 0.004 0.000 2.149 94 N HA -0.260 4.480 4.740 0.000 0.000 0.188 94 N C 1.806 177.320 175.510 0.007 0.000 1.019 94 N CA 1.558 54.611 53.050 0.005 0.000 0.857 94 N CB -0.003 38.487 38.487 0.005 0.000 0.997 94 N HN 0.177 nan 8.380 nan 0.000 0.426 95 K N -0.381 120.024 120.400 0.008 0.000 2.031 95 K HA -0.080 4.240 4.320 0.000 0.000 0.205 95 K C 1.962 178.568 176.600 0.010 0.000 1.049 95 K CA 0.880 57.172 56.287 0.009 0.000 0.939 95 K CB -0.291 32.215 32.500 0.010 0.000 0.717 95 K HN 0.206 nan 8.250 nan 0.000 0.438 96 L N 1.357 122.586 121.223 0.011 0.000 2.079 96 L HA -0.087 4.253 4.340 0.000 0.000 0.210 96 L C 1.273 178.150 176.870 0.011 0.000 1.081 96 L CA 1.663 56.510 54.840 0.012 0.000 0.752 96 L CB -0.088 41.979 42.059 0.014 0.000 0.896 96 L HN 0.194 nan 8.230 nan 0.000 0.433 97 L N -0.536 120.692 121.223 0.008 0.000 2.912 97 L HA 0.256 4.596 4.340 0.000 0.000 0.240 97 L C 1.910 178.785 176.870 0.008 0.000 1.262 97 L CA 0.277 55.121 54.840 0.008 0.000 1.058 97 L CB -0.748 41.315 42.059 0.006 0.000 1.383 97 L HN 0.297 nan 8.230 nan 0.000 0.512 98 G N 0.308 109.113 108.800 0.008 0.000 2.448 98 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 98 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 98 G C 1.385 176.290 174.900 0.007 0.000 1.127 98 G CA 0.253 45.357 45.100 0.007 0.000 0.766 98 G HN 0.223 nan 8.290 nan 0.000 0.552 99 R N -0.106 120.399 120.500 0.008 0.000 2.700 99 R HA 0.363 4.703 4.340 0.000 0.000 0.377 99 R C -0.829 175.477 176.300 0.009 0.000 1.130 99 R CA -0.121 55.984 56.100 0.009 0.000 1.055 99 R CB 0.626 30.932 30.300 0.009 0.000 1.387 99 R HN 0.184 nan 8.270 nan 0.000 0.580 100 V N 0.652 120.571 119.914 0.008 0.000 2.628 100 V HA 0.420 4.540 4.120 0.000 0.000 0.306 100 V C 0.062 176.160 176.094 0.006 0.000 1.045 100 V CA -0.479 61.827 62.300 0.008 0.000 0.905 100 V CB 2.471 34.299 31.823 0.010 0.000 0.997 100 V HN 0.080 nan 8.190 nan 0.000 0.436 101 T N 5.471 120.029 114.554 0.006 0.000 2.770 101 T HA 0.573 4.923 4.350 0.000 0.000 0.283 101 T C -0.252 174.450 174.700 0.002 0.000 0.988 101 T CA -0.093 62.009 62.100 0.003 0.000 0.957 101 T CB 0.720 69.590 68.868 0.003 0.000 0.930 101 T HN 0.372 nan 8.240 nan 0.000 0.443 102 I N 3.345 123.915 120.570 0.000 0.000 2.301 102 I HA 0.377 4.547 4.170 0.000 0.000 0.292 102 I C 1.013 177.126 176.117 -0.007 0.000 1.046 102 I CA -0.713 60.585 61.300 -0.002 0.000 1.282 102 I CB 0.734 38.732 38.000 -0.003 0.000 1.409 102 I HN 0.670 nan 8.210 nan 0.000 0.484 103 A N 6.068 128.884 122.820 -0.007 0.000 2.531 103 A HA 0.048 4.368 4.320 0.000 0.000 0.236 103 A C 0.952 178.526 177.584 -0.017 0.000 1.062 103 A CA 0.062 52.093 52.037 -0.010 0.000 0.760 103 A CB 0.150 19.145 19.000 -0.008 0.000 0.995 103 A HN 0.817 nan 8.150 nan 0.000 0.501 104 Q N -0.128 119.661 119.800 -0.019 0.000 2.480 104 Q HA -0.213 4.127 4.340 0.000 0.000 0.265 104 Q C 1.053 177.032 176.000 -0.035 0.000 1.072 104 Q CA 1.368 57.155 55.803 -0.027 0.000 1.018 104 Q CB -2.016 26.702 28.738 -0.033 0.000 1.433 104 Q HN 1.237 nan 8.270 nan 0.000 0.513 105 G N -0.971 107.814 108.800 -0.025 0.000 2.662 105 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 105 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 105 G C 0.891 175.779 174.900 -0.019 0.000 1.141 105 G CA 0.980 46.065 45.100 -0.025 0.000 0.797 105 G HN 0.925 nan 8.290 nan 0.000 0.531 106 G N -0.913 107.879 108.800 -0.014 0.000 2.645 106 G HA2 0.109 4.069 3.960 0.000 0.000 0.246 106 G HA3 0.109 4.069 3.960 0.000 0.000 0.246 106 G C 0.047 174.945 174.900 -0.003 0.000 1.322 106 G CA 0.692 45.787 45.100 -0.009 0.000 0.898 106 G HN 1.552 nan 8.290 nan 0.000 0.573 107 V N -2.661 117.253 119.914 -0.000 0.000 3.141 107 V HA 0.855 4.975 4.120 0.000 0.000 0.312 107 V C 0.672 176.770 176.094 0.006 0.000 1.157 107 V CA -1.268 61.034 62.300 0.003 0.000 1.041 107 V CB 1.687 33.511 31.823 0.002 0.000 1.071 107 V HN 1.085 nan 8.190 nan 0.000 0.441 108 L N 1.396 122.623 121.223 0.007 0.000 2.417 108 L HA 0.454 4.794 4.340 0.000 0.000 0.268 108 L C -2.117 174.757 176.870 0.007 0.000 1.158 108 L CA -1.372 53.473 54.840 0.009 0.000 0.819 108 L CB 0.542 42.606 42.059 0.008 0.000 1.112 108 L HN 0.495 nan 8.230 nan 0.000 0.458 109 P HA 0.108 nan 4.420 nan 0.000 0.267 109 P C -0.940 176.364 177.300 0.006 0.000 1.205 109 P CA 0.139 63.243 63.100 0.007 0.000 0.765 109 P CB 0.324 32.029 31.700 0.008 0.000 0.828 110 N N 2.979 121.682 118.700 0.005 0.000 2.839 110 N HA 0.227 4.967 4.740 0.000 0.000 0.258 110 N C -1.635 173.877 175.510 0.003 0.000 1.150 110 N CA -0.327 52.726 53.050 0.004 0.000 0.957 110 N CB 0.896 39.385 38.487 0.004 0.000 1.560 110 N HN 0.175 nan 8.380 nan 0.000 0.588 111 I N 2.522 123.094 120.570 0.003 0.000 2.406 111 I HA 0.232 4.402 4.170 0.000 0.000 0.290 111 I C 0.005 176.123 176.117 0.002 0.000 0.999 111 I CA -0.838 60.464 61.300 0.003 0.000 1.124 111 I CB 1.870 39.872 38.000 0.002 0.000 1.289 111 I HN 0.328 nan 8.210 nan 0.000 0.441 112 Q N 3.643 123.444 119.800 0.002 0.000 2.300 112 Q HA 0.012 4.352 4.340 0.000 0.000 0.280 112 Q C 1.453 177.454 176.000 0.002 0.000 1.033 112 Q CA 0.181 55.985 55.803 0.002 0.000 0.903 112 Q CB 1.020 29.759 28.738 0.002 0.000 1.195 112 Q HN 0.916 nan 8.270 nan 0.000 0.386 113 S N 1.700 117.401 115.700 0.002 0.000 2.380 113 S HA -0.201 4.269 4.470 0.000 0.000 0.229 113 S C 1.694 176.295 174.600 0.002 0.000 1.043 113 S CA 1.586 59.787 58.200 0.002 0.000 1.038 113 S CB -0.477 62.724 63.200 0.002 0.000 0.872 113 S HN 0.483 nan 8.310 nan 0.000 0.456 114 V N 1.387 121.302 119.914 0.001 0.000 2.828 114 V HA 0.005 4.125 4.120 0.000 0.000 0.260 114 V C 1.979 178.074 176.094 0.001 0.000 1.101 114 V CA 1.602 63.903 62.300 0.001 0.000 1.123 114 V CB -0.630 31.194 31.823 0.001 0.000 0.704 114 V HN 0.633 nan 8.190 nan 0.000 0.493 115 L N -0.807 120.417 121.223 0.001 0.000 2.509 115 L HA 0.188 4.528 4.340 0.000 0.000 0.222 115 L C 0.876 177.747 176.870 0.001 0.000 1.123 115 L CA 0.015 54.856 54.840 0.001 0.000 0.856 115 L CB -0.208 41.852 42.059 0.002 0.000 0.985 115 L HN 0.198 nan 8.230 nan 0.000 0.456 116 L N 0.719 121.943 121.223 0.001 0.000 2.439 116 L HA 0.163 4.503 4.340 0.000 0.000 0.269 116 L C -1.799 175.071 176.870 0.001 0.000 1.179 116 L CA -1.843 52.998 54.840 0.001 0.000 0.828 116 L CB -0.194 41.866 42.059 0.001 0.000 1.106 116 L HN -0.196 nan 8.230 nan 0.000 0.467 117 P HA -0.077 nan 4.420 nan 0.000 0.266 117 P C -1.001 176.299 177.300 0.001 0.000 1.186 117 P CA 0.100 63.201 63.100 0.001 0.000 0.767 117 P CB 0.208 31.909 31.700 0.001 0.000 0.820 118 K N 1.895 122.296 120.400 0.001 0.000 4.672 118 K HA -0.262 4.058 4.320 0.000 0.000 0.423 118 K C 0.386 176.987 176.600 0.001 0.000 1.135 118 K CA 0.938 57.225 56.287 0.001 0.000 1.181 118 K CB -1.987 30.513 32.500 0.001 0.000 1.617 118 K HN 0.585 nan 8.250 nan 0.000 0.416 119 K N -0.458 119.942 120.400 0.001 0.000 11.155 119 K HA -0.318 4.002 4.320 0.000 0.000 0.529 119 K C -0.729 175.871 176.600 0.001 0.000 0.388 119 K CA 2.595 58.882 56.287 0.001 0.000 1.934 119 K CB -1.312 31.189 32.500 0.001 0.000 0.783 119 K HN 1.026 nan 8.250 nan 0.000 1.245 120 T N 0.564 115.118 114.554 0.001 0.000 4.328 120 T HA 0.310 4.660 4.350 0.000 0.000 0.356 120 T C -1.788 172.913 174.700 0.001 0.000 0.889 120 T CA -0.501 61.600 62.100 0.001 0.000 0.998 120 T CB 1.359 70.227 68.868 0.001 0.000 1.122 120 T HN 0.464 nan 8.240 nan 0.000 0.467 121 E N 0.000 120.201 120.200 0.001 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.401 56.400 0.001 0.000 0.976 121 E CB 0.000 29.701 29.700 0.001 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440