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 2.380 125.205 122.820 0.009 0.000 2.021 14 A HA -0.111 4.209 4.320 -0.000 0.000 0.206 14 A C 0.543 178.134 177.584 0.011 0.000 1.210 14 A CA 1.330 53.373 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 0.452 120.860 120.400 0.013 0.000 2.221 15 K HA 0.411 4.731 4.320 -0.000 0.000 0.258 15 K C -0.178 176.434 176.600 0.019 0.000 0.944 15 K CA 0.019 56.315 56.287 0.015 0.000 0.823 15 K CB 1.311 33.821 32.500 0.016 0.000 1.113 15 K HN 0.660 nan 8.250 nan 0.000 0.431 16 T N -0.710 113.857 114.554 0.021 0.000 2.856 16 T HA 0.180 4.530 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 -0.257 61.858 62.100 0.026 0.000 1.083 16 T CB 0.948 69.832 68.868 0.025 0.000 0.984 16 T HN 0.487 nan 8.240 nan 0.000 0.542 17 R N 0.620 121.145 120.500 0.041 0.000 2.115 17 R HA -0.053 4.286 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 1.345 57.473 56.100 0.047 0.000 0.976 17 R CB -0.462 29.876 30.300 0.064 0.000 0.870 17 R HN 0.695 nan 8.270 nan 0.000 0.445 18 S N 0.551 116.281 115.700 0.049 0.000 2.368 18 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 18 S C 2.101 176.727 174.600 0.043 0.000 1.030 18 S CA 1.687 59.920 58.200 0.054 0.000 0.999 18 S CB -0.195 63.042 63.200 0.062 0.000 0.844 18 S HN 0.498 nan 8.310 nan 0.000 0.459 19 S N 2.271 117.992 115.700 0.035 0.000 2.368 19 S HA -0.078 4.392 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 0.757 58.974 58.200 0.028 0.000 0.999 19 S CB -0.429 62.785 63.200 0.023 0.000 0.844 19 S HN 0.402 nan 8.310 nan 0.000 0.459 20 R N 1.262 121.776 120.500 0.024 0.000 2.152 20 R HA 0.138 4.478 4.340 -0.000 0.000 0.232 20 R C 2.297 178.608 176.300 0.018 0.000 1.117 20 R CA 1.097 57.210 56.100 0.021 0.000 0.981 20 R CB -0.486 29.828 30.300 0.023 0.000 0.870 20 R HN 0.614 nan 8.270 nan 0.000 0.451 21 A N -0.138 122.694 122.820 0.021 0.000 2.238 21 A HA 0.235 4.555 4.320 -0.000 0.000 0.210 21 A C 1.265 178.853 177.584 0.008 0.000 1.179 21 A CA 0.595 52.640 52.037 0.014 0.000 0.827 21 A CB 0.160 19.172 19.000 0.020 0.000 0.856 21 A HN 0.382 nan 8.150 nan 0.000 0.488 22 G N -0.676 108.132 108.800 0.014 0.000 2.198 22 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.257 22 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.257 22 G C -0.093 174.819 174.900 0.020 0.000 1.042 22 G CA 0.578 45.686 45.100 0.013 0.000 0.791 22 G HN 0.479 nan 8.290 nan 0.000 0.502 23 L N -1.160 120.085 121.223 0.037 0.000 2.319 23 L HA 0.527 4.866 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 53.599 54.840 0.062 0.000 0.818 23 L CB 1.493 43.596 42.059 0.073 0.000 1.316 23 L HN -0.055 nan 8.230 nan 0.000 0.432 24 Q N 0.485 120.373 119.800 0.147 0.000 2.297 24 Q HA 0.202 4.542 4.340 -0.000 0.000 0.203 24 Q C -0.108 176.035 176.000 0.239 0.000 0.931 24 Q CA 0.590 56.496 55.803 0.172 0.000 0.885 24 Q CB 0.256 29.112 28.738 0.196 0.000 0.991 24 Q HN 0.344 nan 8.270 nan 0.000 0.498 25 F N 3.541 123.497 119.950 0.010 0.000 2.471 25 F HA 0.151 4.678 4.527 0.000 0.000 0.353 25 F C -1.623 174.187 175.800 0.017 0.000 1.113 25 F CA -2.660 55.348 58.000 0.013 0.000 1.262 25 F CB 0.335 39.343 39.000 0.014 0.000 1.146 25 F HN -0.090 nan 8.300 nan 0.000 0.578 26 P HA 0.016 nan 4.420 nan 0.000 0.267 26 P C 0.692 178.043 177.300 0.085 0.000 1.328 26 P CA 0.299 63.424 63.100 0.042 0.000 0.990 26 P CB 0.610 32.296 31.700 -0.023 0.000 1.168 27 V N 4.390 124.360 119.914 0.093 0.000 2.343 27 V HA -0.193 3.927 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 2.731 65.089 62.300 0.096 0.000 1.036 27 V CB -1.504 30.369 31.823 0.083 0.000 0.654 27 V HN 0.569 nan 8.190 nan 0.000 0.451 28 G N -0.468 108.392 108.800 0.101 0.000 2.418 28 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.217 28 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.217 28 G C 1.720 176.686 174.900 0.110 0.000 1.158 28 G CA 0.944 46.111 45.100 0.112 0.000 0.771 28 G HN 0.450 nan 8.290 nan 0.000 0.545 29 R N -0.064 120.482 120.500 0.076 0.000 2.081 29 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 29 R C 2.559 178.916 176.300 0.094 0.000 1.131 29 R CA 1.408 57.546 56.100 0.064 0.000 0.960 29 R CB -0.372 29.945 30.300 0.029 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 1.976 64.339 62.300 0.106 0.000 1.049 30 V CB -0.811 31.070 31.823 0.097 0.000 0.662 30 V HN 0.474 nan 8.190 nan 0.000 0.455 31 H N 0.902 120.006 119.070 0.056 0.000 2.321 31 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 31 H C 2.492 177.855 175.328 0.058 0.000 1.087 31 H CA 2.372 58.452 56.048 0.053 0.000 1.319 31 H CB -0.114 29.674 29.762 0.044 0.000 1.379 31 H HN 0.352 nan 8.280 nan 0.000 0.501 32 R N 0.139 120.766 120.500 0.211 0.000 2.096 32 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 32 R C 2.536 178.912 176.300 0.126 0.000 1.127 32 R CA 1.410 57.579 56.100 0.114 0.000 0.968 32 R CB -0.241 30.096 30.300 0.062 0.000 0.861 32 R HN 0.301 nan 8.270 nan 0.000 0.440 33 L N 0.437 121.741 121.223 0.136 0.000 2.093 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 33 L C 2.413 179.418 176.870 0.225 0.000 1.085 33 L CA 0.881 55.809 54.840 0.147 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 -0.569 120.789 121.223 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 1.308 56.324 54.840 0.293 0.000 0.747 34 L CB -0.412 41.738 42.059 0.152 0.000 0.896 34 L HN 0.195 nan 8.230 nan 0.000 0.432 35 R N 0.468 121.104 120.500 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 1.647 57.838 56.100 0.152 0.000 0.960 35 R CB -0.247 30.120 30.300 0.110 0.000 0.856 35 R HN 0.388 nan 8.270 nan 0.000 0.436 36 K N -0.048 120.399 120.400 0.077 0.000 2.459 36 K HA 0.030 4.350 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 1.095 57.395 56.287 0.022 0.000 1.026 36 K CB 0.409 32.926 32.500 0.028 0.000 0.809 36 K HN 0.115 nan 8.250 nan 0.000 0.504 37 G N 1.023 109.796 108.800 -0.045 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 -0.278 174.208 174.900 -0.691 0.000 1.157 37 G CA -0.072 44.802 45.100 -0.377 0.000 0.779 37 G HN 0.562 nan 8.290 nan 0.000 0.539 38 N N -1.658 116.843 118.700 -0.331 0.000 2.758 38 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 38 N C 0.440 175.784 175.510 -0.277 0.000 1.076 38 N CA 0.490 53.397 53.050 -0.239 0.000 0.696 38 N CB -1.468 36.897 38.487 -0.202 0.000 0.979 38 N HN 0.557 nan 8.380 nan 0.000 0.550 39 Y N -0.778 119.533 120.300 0.019 0.000 2.365 39 Y HA 0.370 4.920 4.550 -0.000 0.000 0.293 39 Y C 1.407 177.314 175.900 0.011 0.000 1.119 39 Y CA 0.787 58.896 58.100 0.014 0.000 1.203 39 Y CB 0.494 38.963 38.460 0.015 0.000 1.026 39 Y HN 0.359 nan 8.280 nan 0.000 0.549 40 A N -0.671 122.235 122.820 0.143 0.000 2.601 40 A HA 0.247 4.567 4.320 -0.000 0.000 0.291 40 A C 0.550 178.172 177.584 0.063 0.000 1.075 40 A CA -0.375 51.714 52.037 0.086 0.000 0.671 40 A CB 0.606 19.657 19.000 0.086 0.000 1.277 40 A HN 0.145 nan 8.150 nan 0.000 0.417 41 E N 0.130 120.356 120.200 0.043 0.000 2.058 41 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 41 E C 0.426 177.053 176.600 0.045 0.000 0.997 41 E CA 1.283 57.703 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 -0.708 119.824 120.500 0.052 0.000 2.854 42 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 42 R C -1.386 174.963 176.300 0.082 0.000 0.996 42 R CA -0.856 55.282 56.100 0.064 0.000 0.961 42 R CB 2.667 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 1.307 121.292 119.914 0.119 0.000 2.482 43 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 43 V C 0.358 176.513 176.094 0.102 0.000 1.026 43 V CA -0.891 61.477 62.300 0.113 0.000 0.856 43 V CB 1.746 33.680 31.823 0.186 0.000 1.001 43 V HN 0.963 nan 8.190 nan 0.000 0.424 44 G N 2.740 111.553 108.800 0.022 0.000 2.594 44 G HA2 0.416 4.375 3.960 -0.000 0.000 0.243 44 G HA3 0.416 4.375 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 1.048 nan 8.290 nan 0.000 0.578 45 A N 0.983 123.825 122.820 0.038 0.000 1.933 45 A HA 0.059 4.378 4.320 -0.000 0.000 0.218 45 A C 2.510 180.077 177.584 -0.028 0.000 1.175 45 A CA 2.165 54.226 52.037 0.040 0.000 0.628 45 A CB -0.647 18.403 19.000 0.083 0.000 0.814 45 A HN 1.042 nan 8.150 nan 0.000 0.444 46 G N -1.096 107.695 108.800 -0.014 0.000 2.572 46 G HA2 0.186 4.145 3.960 -0.000 0.000 0.216 46 G HA3 0.186 4.145 3.960 -0.000 0.000 0.216 46 G C 1.550 176.448 174.900 -0.003 0.000 1.133 46 G CA 1.071 46.175 45.100 0.006 0.000 0.791 46 G HN 0.702 nan 8.290 nan 0.000 0.538 47 A N 2.096 124.873 122.820 -0.070 0.000 1.877 47 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 47 A C 0.942 178.487 177.584 -0.065 0.000 1.186 47 A CA 1.852 53.840 52.037 -0.082 0.000 0.620 47 A CB -1.060 17.866 19.000 -0.122 0.000 0.822 47 A HN 0.390 nan 8.150 nan 0.000 0.443 48 P HA -0.038 nan 4.420 nan 0.000 0.223 48 P C 1.464 178.765 177.300 0.002 0.000 1.151 48 P CA 1.073 64.115 63.100 -0.096 0.000 0.787 48 P CB -0.057 31.522 31.700 -0.201 0.000 0.788 49 V N -0.924 118.998 119.914 0.014 0.000 2.346 49 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 49 V C 2.577 178.706 176.094 0.059 0.000 1.037 49 V CA 1.421 63.745 62.300 0.041 0.000 1.029 49 V CB -1.408 30.437 31.823 0.037 0.000 0.663 49 V HN -0.032 nan 8.190 nan 0.000 0.454 50 Y N 0.150 120.426 120.300 -0.040 0.000 2.145 50 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 50 Y C 2.321 178.196 175.900 -0.042 0.000 1.145 50 Y CA 1.982 60.057 58.100 -0.043 0.000 1.148 50 Y CB -0.027 38.403 38.460 -0.049 0.000 0.981 50 Y HN 0.226 nan 8.280 nan 0.000 0.507 51 L N 0.338 121.684 121.223 0.206 0.000 2.056 51 L HA -0.063 4.276 4.340 -0.000 0.000 0.207 51 L C 2.378 179.286 176.870 0.062 0.000 1.078 51 L CA 2.047 56.960 54.840 0.121 0.000 0.749 51 L CB -1.287 40.806 42.059 0.056 0.000 0.901 51 L HN 0.230 nan 8.230 nan 0.000 0.433 52 A N -0.472 122.387 122.820 0.065 0.000 1.933 52 A HA -0.082 4.238 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 1.704 53.796 52.037 0.093 0.000 0.628 52 A CB -1.074 18.007 19.000 0.136 0.000 0.814 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 A N -0.680 122.104 122.820 -0.060 0.000 1.930 53 A HA 0.045 4.365 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 1.685 53.644 52.037 -0.129 0.000 0.627 53 A CB -0.755 18.134 19.000 -0.184 0.000 0.815 53 A HN 0.357 nan 8.150 nan 0.000 0.443 54 V N 0.155 120.005 119.914 -0.106 0.000 2.358 54 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 54 V C 2.543 178.602 176.094 -0.058 0.000 1.047 54 V CA 1.757 64.038 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 -0.098 121.045 121.223 -0.133 0.000 2.046 55 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 55 L C 2.589 179.061 176.870 -0.664 0.000 1.077 55 L CA 2.118 56.819 54.840 -0.232 0.000 0.747 55 L CB -0.590 41.438 42.059 -0.051 0.000 0.896 55 L HN 0.442 nan 8.230 nan 0.000 0.432 56 E N -0.263 119.335 120.200 -1.002 0.000 2.077 56 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 56 E C 2.231 178.548 176.600 -0.470 0.000 0.989 56 E CA 1.309 57.002 56.400 -1.178 0.000 0.800 56 E CB -0.191 29.054 29.700 -0.758 0.000 0.746 56 E HN 0.449 nan 8.360 nan 0.000 0.452 57 Y N 1.197 121.293 120.300 -0.340 0.000 2.145 57 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 57 Y C 1.854 177.660 175.900 -0.157 0.000 1.145 57 Y CA 1.665 59.645 58.100 -0.200 0.000 1.148 57 Y CB -0.293 38.069 38.460 -0.164 0.000 0.981 57 Y HN 0.031 nan 8.280 nan 0.000 0.507 58 L N -0.797 120.195 121.223 -0.385 0.000 2.093 58 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 58 L C 2.333 179.021 176.870 -0.303 0.000 1.085 58 L CA 1.717 56.326 54.840 -0.384 0.000 0.755 58 L CB -0.858 41.120 42.059 -0.135 0.000 0.904 58 L HN 0.211 nan 8.230 nan 0.000 0.435 59 T N -0.104 114.301 114.554 -0.249 0.000 2.746 59 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 59 T C 2.011 176.628 174.700 -0.138 0.000 1.039 59 T CA 1.308 63.332 62.100 -0.127 0.000 1.142 59 T CB -0.168 68.681 68.868 -0.032 0.000 0.866 59 T HN 0.443 nan 8.240 nan 0.000 0.444 60 A N 1.307 124.001 122.820 -0.209 0.000 1.930 60 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 60 A C 2.195 179.657 177.584 -0.203 0.000 1.175 60 A CA 1.890 53.826 52.037 -0.167 0.000 0.627 60 A CB -0.531 18.375 19.000 -0.157 0.000 0.815 60 A HN 0.455 nan 8.150 nan 0.000 0.443 61 E N 0.449 120.438 120.200 -0.352 0.000 2.051 61 E HA -0.128 4.222 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 1.552 57.773 56.400 -0.299 0.000 0.799 61 E CB -0.359 29.067 29.700 -0.458 0.000 0.748 61 E HN 0.638 nan 8.360 nan 0.000 0.449 62 I N 0.095 120.580 120.570 -0.142 0.000 2.353 62 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 62 I C 2.222 178.312 176.117 -0.045 0.000 1.119 62 I CA 0.652 61.907 61.300 -0.075 0.000 1.417 62 I CB -0.205 37.762 38.000 -0.054 0.000 1.078 62 I HN 0.148 nan 8.210 nan 0.000 0.421 63 L N 0.479 121.674 121.223 -0.046 0.000 2.093 63 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 63 L C 2.599 179.455 176.870 -0.024 0.000 1.085 63 L CA 1.122 55.951 54.840 -0.019 0.000 0.755 63 L CB -0.447 41.607 42.059 -0.009 0.000 0.904 63 L HN 0.238 nan 8.230 nan 0.000 0.435 64 E N 0.996 121.171 120.200 -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 1.537 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 -0.169 121.034 121.223 -0.034 0.000 2.109 65 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 65 L C 2.537 179.398 176.870 -0.014 0.000 1.086 65 L CA 0.967 55.793 54.840 -0.024 0.000 0.760 65 L CB -0.529 41.516 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 -0.028 4.292 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 1.386 53.440 52.037 0.029 0.000 0.638 66 A CB -1.016 18.018 19.000 0.056 0.000 0.812 66 A HN 0.409 nan 8.150 nan 0.000 0.446 67 G N 0.207 108.996 108.800 -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 1.360 176.216 174.900 -0.073 0.000 1.162 67 G CA 1.049 46.125 45.100 -0.041 0.000 0.777 67 G HN 0.517 nan 8.290 nan 0.000 0.539 68 N N 1.291 119.958 118.700 -0.056 0.000 2.166 68 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 68 N C 2.418 177.876 175.510 -0.086 0.000 1.019 68 N CA 1.262 54.277 53.050 -0.058 0.000 0.856 68 N CB -0.491 37.973 38.487 -0.038 0.000 0.993 68 N HN 0.318 nan 8.380 nan 0.000 0.426 69 A N 0.772 123.537 122.820 -0.092 0.000 1.898 69 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 69 A C 2.337 179.732 177.584 -0.315 0.000 1.181 69 A CA 1.751 53.717 52.037 -0.117 0.000 0.620 69 A CB -0.807 18.177 19.000 -0.025 0.000 0.819 69 A HN 0.298 nan 8.150 nan 0.000 0.442 70 A N -0.450 122.062 122.820 -0.514 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 18.151 19.000 -0.519 0.000 0.818 70 A HN 0.453 nan 8.150 nan 0.000 0.443 71 R N -0.179 120.198 120.500 -0.206 0.000 2.081 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 71 R C 0.972 177.215 176.300 -0.094 0.000 1.131 71 R CA 1.836 57.868 56.100 -0.114 0.000 0.960 71 R CB -0.442 29.811 30.300 -0.078 0.000 0.856 71 R HN 0.487 nan 8.270 nan 0.000 0.436 72 D N -0.085 120.256 120.400 -0.098 0.000 2.312 72 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 72 D C 0.755 177.023 176.300 -0.053 0.000 0.964 72 D CA 0.736 54.699 54.000 -0.062 0.000 0.877 72 D CB -0.152 40.619 40.800 -0.048 0.000 0.924 72 D HN 0.271 nan 8.370 nan 0.000 0.515 73 N N 0.773 119.424 118.700 -0.082 0.000 2.235 73 N HA -0.010 4.730 4.740 -0.000 0.000 0.209 73 N C -0.169 175.328 175.510 -0.023 0.000 1.122 73 N CA -0.007 53.022 53.050 -0.035 0.000 0.845 73 N CB 0.721 39.207 38.487 -0.002 0.000 1.004 73 N HN -0.064 nan 8.380 nan 0.000 0.499 74 K N 0.483 120.859 120.400 -0.041 0.000 3.192 74 K HA -0.139 4.181 4.320 -0.000 0.000 0.278 74 K C -0.623 175.966 176.600 -0.018 0.000 1.164 74 K CA 0.871 57.144 56.287 -0.024 0.000 0.816 74 K CB -1.596 30.900 32.500 -0.006 0.000 1.256 74 K HN 0.415 nan 8.250 nan 0.000 0.497 75 K N -0.615 119.758 120.400 -0.044 0.000 2.385 75 K HA 0.375 4.695 4.320 -0.000 0.000 0.248 75 K C 1.234 177.814 176.600 -0.034 0.000 0.955 75 K CA -0.103 56.176 56.287 -0.013 0.000 0.816 75 K CB 1.555 34.086 32.500 0.052 0.000 1.250 75 K HN 0.121 nan 8.250 nan 0.000 0.434 76 T N -2.125 112.429 114.554 0.000 0.000 3.001 76 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 76 T C 0.573 175.284 174.700 0.019 0.000 1.040 76 T CA -0.060 62.039 62.100 -0.003 0.000 0.985 76 T CB 0.211 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 1.188 121.720 120.500 0.053 0.000 2.343 77 R HA 0.565 4.905 4.340 -0.000 0.000 0.320 77 R C -0.899 175.502 176.300 0.169 0.000 0.956 77 R CA -0.875 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 0.313 nan 8.270 nan 0.000 0.450 78 I N 7.276 127.943 120.570 0.161 0.000 2.517 78 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 78 I C 0.697 176.894 176.117 0.133 0.000 1.106 78 I CA 0.190 61.655 61.300 0.275 0.000 1.402 78 I CB 0.345 38.431 38.000 0.142 0.000 1.399 78 I HN 0.539 nan 8.210 nan 0.000 0.535 79 I N 4.377 124.937 120.570 -0.017 0.000 3.133 79 I HA 0.498 4.668 4.170 -0.000 0.000 0.311 79 I C -2.177 173.824 176.117 -0.194 0.000 1.072 79 I CA -2.446 58.752 61.300 -0.170 0.000 1.015 79 I CB 1.005 38.849 38.000 -0.261 0.000 1.233 79 I HN 0.199 nan 8.210 nan 0.000 0.473 80 P HA -0.208 nan 4.420 nan 0.000 0.217 80 P C 1.442 178.679 177.300 -0.106 0.000 1.151 80 P CA 1.470 64.517 63.100 -0.087 0.000 0.849 80 P CB -0.044 31.618 31.700 -0.064 0.000 0.787 81 R N -0.300 120.087 120.500 -0.189 0.000 2.103 81 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 81 R C 2.075 178.338 176.300 -0.062 0.000 1.142 81 R CA 1.958 57.968 56.100 -0.149 0.000 0.960 81 R CB -1.637 28.545 30.300 -0.198 0.000 0.858 81 R HN 0.385 nan 8.270 nan 0.000 0.439 82 H N -0.769 118.300 119.070 -0.003 0.000 2.423 82 H HA 0.009 4.564 4.556 -0.000 0.000 0.297 82 H C 1.902 177.226 175.328 -0.006 0.000 1.075 82 H CA 1.193 57.239 56.048 -0.004 0.000 1.342 82 H CB 0.050 29.809 29.762 -0.004 0.000 1.395 82 H HN 0.129 nan 8.280 nan 0.000 0.530 83 L N 0.318 121.587 121.223 0.077 0.000 2.109 83 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 83 L C 2.661 179.548 176.870 0.028 0.000 1.086 83 L CA 0.986 55.851 54.840 0.043 0.000 0.760 83 L CB -0.233 41.838 42.059 0.020 0.000 0.910 83 L HN 0.243 nan 8.230 nan 0.000 0.437 84 Q N 0.763 120.573 119.800 0.017 0.000 2.050 84 Q HA -0.181 4.159 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 1.744 57.554 55.803 0.012 0.000 0.840 84 Q CB -0.340 28.399 28.738 0.001 0.000 0.898 84 Q HN 0.420 nan 8.270 nan 0.000 0.424 85 L N -0.059 121.187 121.223 0.039 0.000 2.042 85 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 85 L C 2.468 179.355 176.870 0.029 0.000 1.076 85 L CA 1.192 56.056 54.840 0.040 0.000 0.749 85 L CB -0.847 41.252 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 1.897 53.944 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 2.633 178.729 176.094 0.004 0.000 1.044 87 V CA 1.776 64.077 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 1.669 177.973 176.300 0.007 0.000 1.088 88 R CA 0.635 56.739 56.100 0.007 0.000 0.985 88 R CB -0.903 29.402 30.300 0.008 0.000 0.880 88 R HN 0.493 nan 8.270 nan 0.000 0.451 89 N N 1.036 119.740 118.700 0.007 0.000 2.398 89 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 89 N C -0.572 174.940 175.510 0.004 0.000 1.122 89 N CA 0.312 53.366 53.050 0.006 0.000 0.866 89 N CB 0.203 38.694 38.487 0.006 0.000 0.970 89 N HN 0.195 nan 8.380 nan 0.000 0.462 90 D N 0.443 120.844 120.400 0.003 0.000 2.392 90 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 90 D C 1.105 177.407 176.300 0.004 0.000 1.074 90 D CA -0.371 53.630 54.000 0.002 0.000 0.838 90 D CB 1.414 42.213 40.800 -0.002 0.000 1.067 90 D HN -0.003 nan 8.370 nan 0.000 0.511 91 E N 2.930 123.134 120.200 0.005 0.000 2.086 91 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 91 E C 0.844 177.449 176.600 0.008 0.000 1.012 91 E CA 1.536 57.940 56.400 0.007 0.000 0.812 91 E CB 0.274 29.979 29.700 0.007 0.000 0.743 91 E HN 0.652 nan 8.360 nan 0.000 0.453 92 E N 0.170 120.376 120.200 0.010 0.000 2.072 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 92 E C 2.414 179.021 176.600 0.011 0.000 0.982 92 E CA 0.763 57.171 56.400 0.014 0.000 0.803 92 E CB -0.051 29.662 29.700 0.022 0.000 0.755 92 E HN 0.362 nan 8.360 nan 0.000 0.453 93 L N 1.253 122.479 121.223 0.005 0.000 2.093 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 93 L C 2.411 179.283 176.870 0.003 0.000 1.085 93 L CA 0.947 55.787 54.840 0.000 0.000 0.755 93 L CB -0.411 41.643 42.059 -0.009 0.000 0.904 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 N N 0.655 119.357 118.700 0.004 0.000 2.149 94 N HA -0.259 4.481 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 1.553 54.606 53.050 0.005 0.000 0.857 94 N CB -0.002 38.488 38.487 0.005 0.000 0.997 94 N HN 0.177 nan 8.380 nan 0.000 0.426 95 K N -0.379 120.025 120.400 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 0.879 57.171 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 1.359 122.588 121.223 0.011 0.000 2.079 96 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 96 L C 1.274 178.151 176.870 0.011 0.000 1.081 96 L CA 1.662 56.509 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 -0.535 120.693 121.223 0.008 0.000 2.912 97 L HA 0.256 4.596 4.340 -0.000 0.000 0.240 97 L C 1.911 178.786 176.870 0.008 0.000 1.262 97 L CA 0.277 55.122 54.840 0.008 0.000 1.058 97 L CB -0.751 41.312 42.059 0.006 0.000 1.383 97 L HN 0.297 nan 8.230 nan 0.000 0.512 98 G N 0.308 109.112 108.800 0.008 0.000 2.470 98 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.220 98 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.220 98 G C 1.385 176.290 174.900 0.007 0.000 1.121 98 G CA 0.253 45.358 45.100 0.007 0.000 0.766 98 G HN 0.223 nan 8.290 nan 0.000 0.553 99 R N -0.109 120.396 120.500 0.008 0.000 2.700 99 R HA 0.363 4.702 4.340 -0.000 0.000 0.377 99 R C -0.828 175.477 176.300 0.009 0.000 1.130 99 R CA -0.121 55.984 56.100 0.009 0.000 1.055 99 R CB 0.628 30.934 30.300 0.009 0.000 1.387 99 R HN 0.184 nan 8.270 nan 0.000 0.580 100 V N 0.656 120.575 119.914 0.008 0.000 2.628 100 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 100 V C 0.063 176.161 176.094 0.006 0.000 1.045 100 V CA -0.478 61.827 62.300 0.008 0.000 0.905 100 V CB 2.469 34.298 31.823 0.010 0.000 0.997 100 V HN 0.080 nan 8.190 nan 0.000 0.436 101 T N 5.477 120.034 114.554 0.006 0.000 2.770 101 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 101 T C -0.250 174.451 174.700 0.002 0.000 0.988 101 T CA -0.092 62.010 62.100 0.003 0.000 0.957 101 T CB 0.718 69.587 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 4.546 4.170 -0.000 0.000 0.292 102 I C 1.013 177.125 176.117 -0.007 0.000 1.046 102 I CA -0.715 60.583 61.300 -0.002 0.000 1.282 102 I CB 0.733 38.731 38.000 -0.003 0.000 1.409 102 I HN 0.670 nan 8.210 nan 0.000 0.484 103 A N 6.069 128.885 122.820 -0.007 0.000 2.531 103 A HA 0.048 4.368 4.320 -0.000 0.000 0.236 103 A C 0.953 178.527 177.584 -0.017 0.000 1.062 103 A CA 0.064 52.095 52.037 -0.010 0.000 0.760 103 A CB 0.149 19.144 19.000 -0.008 0.000 0.995 103 A HN 0.817 nan 8.150 nan 0.000 0.501 104 Q N -0.125 119.664 119.800 -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 -2.015 26.703 28.738 -0.033 0.000 1.433 104 Q HN 1.237 nan 8.270 nan 0.000 0.513 105 G N -0.974 107.811 108.800 -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 0.891 175.780 174.900 -0.019 0.000 1.141 105 G CA 0.979 46.064 45.100 -0.025 0.000 0.797 105 G HN 0.924 nan 8.290 nan 0.000 0.531 106 G N -0.910 107.882 108.800 -0.014 0.000 2.645 106 G HA2 0.108 4.068 3.960 -0.000 0.000 0.246 106 G HA3 0.108 4.068 3.960 -0.000 0.000 0.246 106 G C 0.050 174.948 174.900 -0.003 0.000 1.322 106 G CA 0.697 45.792 45.100 -0.008 0.000 0.898 106 G HN 1.552 nan 8.290 nan 0.000 0.573 107 V N -2.664 117.250 119.914 0.000 0.000 3.141 107 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 107 V C 0.670 176.767 176.094 0.006 0.000 1.157 107 V CA -1.267 61.035 62.300 0.003 0.000 1.041 107 V CB 1.686 33.510 31.823 0.002 0.000 1.071 107 V HN 1.086 nan 8.190 nan 0.000 0.441 108 L N 1.391 122.618 121.223 0.007 0.000 2.417 108 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 108 L C -2.119 174.755 176.870 0.007 0.000 1.158 108 L CA -1.375 53.470 54.840 0.009 0.000 0.819 108 L CB 0.543 42.607 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 -0.939 176.364 177.300 0.006 0.000 1.205 109 P CA 0.141 63.245 63.100 0.007 0.000 0.765 109 P CB 0.323 32.028 31.700 0.008 0.000 0.828 110 N N 2.980 121.683 118.700 0.005 0.000 2.839 110 N HA 0.227 4.967 4.740 -0.000 0.000 0.258 110 N C -1.634 173.878 175.510 0.003 0.000 1.150 110 N CA -0.327 52.725 53.050 0.004 0.000 0.957 110 N CB 0.896 39.386 38.487 0.004 0.000 1.560 110 N HN 0.175 nan 8.380 nan 0.000 0.588 111 I N 2.520 123.092 120.570 0.003 0.000 2.406 111 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 111 I C 0.005 176.124 176.117 0.002 0.000 0.999 111 I CA -0.838 60.464 61.300 0.003 0.000 1.124 111 I CB 1.871 39.873 38.000 0.002 0.000 1.289 111 I HN 0.328 nan 8.210 nan 0.000 0.441 112 Q N 3.644 123.445 119.800 0.002 0.000 2.300 112 Q HA 0.013 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 1.699 117.400 115.700 0.002 0.000 2.380 113 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 113 S C 1.694 176.294 174.600 0.001 0.000 1.043 113 S CA 1.585 59.785 58.200 0.002 0.000 1.038 113 S CB -0.475 62.726 63.200 0.002 0.000 0.872 113 S HN 0.483 nan 8.310 nan 0.000 0.456 114 V N 1.386 121.301 119.914 0.001 0.000 2.828 114 V HA 0.007 4.127 4.120 -0.000 0.000 0.260 114 V C 1.978 178.073 176.094 0.001 0.000 1.101 114 V CA 1.596 63.897 62.300 0.001 0.000 1.123 114 V CB -0.630 31.193 31.823 0.001 0.000 0.704 114 V HN 0.632 nan 8.190 nan 0.000 0.493 115 L N -0.805 120.419 121.223 0.001 0.000 2.509 115 L HA 0.187 4.527 4.340 -0.000 0.000 0.222 115 L C 0.877 177.748 176.870 0.001 0.000 1.123 115 L CA 0.018 54.859 54.840 0.001 0.000 0.856 115 L CB -0.209 41.851 42.059 0.002 0.000 0.985 115 L HN 0.198 nan 8.230 nan 0.000 0.456 116 L N 0.728 121.952 121.223 0.001 0.000 2.439 116 L HA 0.163 4.503 4.340 -0.000 0.000 0.269 116 L C -1.798 175.072 176.870 0.001 0.000 1.179 116 L CA -1.847 52.994 54.840 0.001 0.000 0.828 116 L CB -0.196 41.864 42.059 0.001 0.000 1.106 116 L HN -0.196 nan 8.230 nan 0.000 0.467 117 P HA -0.079 nan 4.420 nan 0.000 0.266 117 P C -0.997 176.304 177.300 0.001 0.000 1.180 117 P CA 0.109 63.210 63.100 0.001 0.000 0.765 117 P CB 0.204 31.905 31.700 0.001 0.000 0.806 118 K N 1.915 122.315 120.400 0.001 0.000 4.672 118 K HA -0.262 4.057 4.320 -0.000 0.000 0.423 118 K C 0.387 176.988 176.600 0.001 0.000 1.135 118 K CA 0.937 57.225 56.287 0.001 0.000 1.181 118 K CB -1.987 30.514 32.500 0.001 0.000 1.617 118 K HN 0.586 nan 8.250 nan 0.000 0.416 119 K N -0.457 119.943 120.400 0.001 0.000 11.155 119 K HA -0.318 4.002 4.320 -0.000 0.000 0.529 119 K C -0.730 175.870 176.600 0.001 0.000 0.388 119 K CA 2.593 58.881 56.287 0.001 0.000 1.934 119 K CB -1.313 31.187 32.500 0.001 0.000 0.783 119 K HN 1.027 nan 8.250 nan 0.000 1.245 120 T N 0.565 115.119 114.554 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 -0.499 61.602 62.100 0.001 0.000 0.998 120 T CB 1.357 70.226 68.868 0.001 0.000 1.122 120 T HN 0.465 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