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 3ihs_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXVQKRVQ VSLKNGLQAR PAALFVQEAN RFHADIFIEK DGKTVNAKSI DATA SEQUENCE XGIXSLAIGT GSXITITTEG SDAEEALEAL AAYVQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 1.359 120.060 118.700 0.002 0.000 2.853 -1 N HA 0.852 5.592 4.740 -0.000 0.000 0.258 -1 N C -0.670 174.845 175.510 0.008 0.000 1.444 -1 N CA -0.394 52.660 53.050 0.005 0.000 0.837 -1 N CB 1.118 39.608 38.487 0.005 0.000 1.489 -1 N HN 0.914 nan 8.380 nan 0.000 0.529 3 Q N 1.299 121.110 119.800 0.019 0.000 2.418 3 Q HA 0.853 5.193 4.340 -0.000 0.000 0.282 3 Q C -1.766 174.246 176.000 0.020 0.000 1.044 3 Q CA -1.124 54.694 55.803 0.027 0.000 0.813 3 Q CB 3.518 32.276 28.738 0.033 0.000 1.428 3 Q HN 0.781 nan 8.270 nan 0.000 0.402 4 K N 0.819 121.235 120.400 0.026 0.000 2.502 4 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 4 K C -1.493 175.125 176.600 0.030 0.000 0.938 4 K CA -0.909 55.392 56.287 0.024 0.000 0.819 4 K CB 3.067 35.580 32.500 0.021 0.000 1.333 4 K HN 0.640 nan 8.250 nan 0.000 0.434 5 R N 1.738 122.253 120.500 0.024 0.000 2.265 5 R HA 0.453 4.792 4.340 -0.000 0.000 0.319 5 R C -0.766 175.549 176.300 0.025 0.000 1.006 5 R CA -0.505 55.610 56.100 0.024 0.000 0.880 5 R CB 0.887 31.197 30.300 0.018 0.000 1.077 5 R HN 0.460 nan 8.270 nan 0.000 0.454 6 V N 1.155 121.086 119.914 0.028 0.000 2.925 6 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 6 V C -1.168 174.941 176.094 0.024 0.000 1.104 6 V CA -1.022 61.296 62.300 0.031 0.000 0.954 6 V CB 1.896 33.747 31.823 0.047 0.000 1.022 6 V HN 0.918 nan 8.190 nan 0.000 0.427 7 Q N 2.192 122.005 119.800 0.022 0.000 2.278 7 Q HA 0.618 4.957 4.340 -0.000 0.000 0.257 7 Q C -1.093 174.918 176.000 0.017 0.000 0.928 7 Q CA -0.647 55.165 55.803 0.015 0.000 0.932 7 Q CB 1.875 30.619 28.738 0.011 0.000 1.221 7 Q HN 0.853 nan 8.270 nan 0.000 0.434 8 V N 3.956 123.875 119.914 0.009 0.000 2.427 8 V HA 0.040 4.160 4.120 -0.000 0.000 0.268 8 V C 0.926 177.023 176.094 0.004 0.000 1.046 8 V CA 0.518 62.823 62.300 0.007 0.000 0.970 8 V CB 0.890 32.704 31.823 -0.015 0.000 1.001 8 V HN 0.956 nan 8.190 nan 0.000 0.476 9 S N 4.836 120.541 115.700 0.008 0.000 2.539 9 S HA 0.291 4.761 4.470 -0.000 0.000 0.221 9 S C 0.416 175.013 174.600 -0.005 0.000 0.987 9 S CA -0.362 57.838 58.200 0.001 0.000 0.929 9 S CB -0.215 62.986 63.200 0.001 0.000 0.832 9 S HN 0.492 nan 8.310 nan 0.000 0.492 10 L N 2.205 123.425 121.223 -0.004 0.000 2.525 10 L HA 0.135 4.475 4.340 -0.000 0.000 0.278 10 L C 1.499 178.364 176.870 -0.009 0.000 1.218 10 L CA -0.578 54.256 54.840 -0.010 0.000 0.878 10 L CB 0.336 42.396 42.059 0.002 0.000 1.127 10 L HN 0.103 nan 8.230 nan 0.000 0.492 11 K N 1.737 122.131 120.400 -0.011 0.000 2.148 11 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 11 K C 1.157 177.754 176.600 -0.006 0.000 1.050 11 K CA 1.182 57.464 56.287 -0.008 0.000 0.942 11 K CB -0.193 32.302 32.500 -0.009 0.000 0.724 11 K HN 0.560 nan 8.250 nan 0.000 0.446 12 N N 0.655 119.354 118.700 -0.003 0.000 2.398 12 N HA -0.003 4.736 4.740 -0.000 0.000 0.188 12 N C 0.867 176.375 175.510 -0.004 0.000 1.122 12 N CA 0.766 53.816 53.050 0.000 0.000 0.866 12 N CB 0.573 39.065 38.487 0.009 0.000 0.970 12 N HN 0.259 nan 8.380 nan 0.000 0.462 13 G N 1.477 110.272 108.800 -0.008 0.000 2.645 13 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 13 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 13 G C -0.409 174.476 174.900 -0.025 0.000 1.322 13 G CA -0.496 44.592 45.100 -0.020 0.000 0.898 13 G HN 0.256 nan 8.290 nan 0.000 0.573 14 L N 1.759 122.943 121.223 -0.065 0.000 2.512 14 L HA 0.541 4.881 4.340 -0.000 0.000 0.247 14 L C 0.635 177.461 176.870 -0.074 0.000 1.204 14 L CA 0.430 55.204 54.840 -0.111 0.000 1.153 14 L CB -0.470 41.425 42.059 -0.273 0.000 1.415 14 L HN 0.624 nan 8.230 nan 0.000 0.406 15 Q N 0.940 120.726 119.800 -0.023 0.000 2.615 15 Q HA 0.830 5.170 4.340 -0.000 0.000 0.298 15 Q C 0.359 176.368 176.000 0.016 0.000 1.023 15 Q CA -0.544 55.255 55.803 -0.008 0.000 0.768 15 Q CB 1.722 30.455 28.738 -0.009 0.000 1.500 15 Q HN 0.386 nan 8.270 nan 0.000 0.441 16 A N 0.569 123.399 122.820 0.017 0.000 5.471 16 A HA -0.342 3.978 4.320 -0.000 0.000 0.292 16 A C 0.967 178.575 177.584 0.040 0.000 2.024 16 A CA 1.833 53.885 52.037 0.024 0.000 0.716 16 A CB -1.303 17.709 19.000 0.020 0.000 1.221 16 A HN 0.803 nan 8.150 nan 0.000 0.364 17 R N 0.945 121.472 120.500 0.046 0.000 2.090 17 R HA 0.101 4.441 4.340 -0.000 0.000 0.228 17 R C -0.767 175.597 176.300 0.106 0.000 1.110 17 R CA 1.974 58.112 56.100 0.063 0.000 0.973 17 R CB -1.528 28.802 30.300 0.051 0.000 0.869 17 R HN 0.556 nan 8.270 nan 0.000 0.440 18 P HA -0.106 nan 4.420 nan 0.000 0.216 18 P C 0.721 178.170 177.300 0.248 0.000 1.150 18 P CA 2.031 65.260 63.100 0.215 0.000 0.843 18 P CB -0.149 31.640 31.700 0.148 0.000 0.787 19 A N -0.075 122.819 122.820 0.122 0.000 1.902 19 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 19 A C 2.329 179.986 177.584 0.120 0.000 1.181 19 A CA 2.080 54.165 52.037 0.080 0.000 0.623 19 A CB -1.597 17.414 19.000 0.019 0.000 0.818 19 A HN 0.191 nan 8.150 nan 0.000 0.443 20 A N -0.265 122.613 122.820 0.096 0.000 1.902 20 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 20 A C 2.168 179.800 177.584 0.081 0.000 1.181 20 A CA 1.560 53.642 52.037 0.076 0.000 0.623 20 A CB -0.618 18.415 19.000 0.055 0.000 0.818 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 L N -2.196 119.105 121.223 0.129 0.000 2.141 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 21 L C 2.438 179.314 176.870 0.010 0.000 1.094 21 L CA 1.254 56.173 54.840 0.131 0.000 0.763 21 L CB -0.473 41.739 42.059 0.255 0.000 0.908 21 L HN 0.525 nan 8.230 nan 0.000 0.437 22 F N 0.292 120.090 119.950 -0.253 0.000 2.102 22 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 22 F C 2.245 177.871 175.800 -0.291 0.000 1.105 22 F CA 1.606 59.240 58.000 -0.609 0.000 1.239 22 F CB -0.131 38.571 39.000 -0.496 0.000 0.991 22 F HN -0.261 nan 8.300 nan 0.000 0.474 23 V N 0.622 120.564 119.914 0.045 0.000 2.427 23 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 23 V C 2.382 178.411 176.094 -0.107 0.000 1.051 23 V CA 2.142 64.436 62.300 -0.011 0.000 1.048 23 V CB -0.873 30.987 31.823 0.063 0.000 0.666 23 V HN 0.498 nan 8.190 nan 0.000 0.456 24 Q N 0.169 119.917 119.800 -0.088 0.000 2.061 24 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 24 Q C 2.264 178.161 176.000 -0.171 0.000 0.984 24 Q CA 2.372 58.113 55.803 -0.103 0.000 0.846 24 Q CB -0.116 28.586 28.738 -0.061 0.000 0.902 24 Q HN 0.658 nan 8.270 nan 0.000 0.421 25 E N 0.248 120.319 120.200 -0.216 0.000 2.077 25 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 25 E C 1.740 178.189 176.600 -0.251 0.000 0.989 25 E CA 1.611 57.858 56.400 -0.254 0.000 0.800 25 E CB -0.436 29.111 29.700 -0.255 0.000 0.746 25 E HN 0.466 nan 8.360 nan 0.000 0.452 26 A N 0.892 123.534 122.820 -0.298 0.000 1.908 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 26 A C 2.065 179.596 177.584 -0.089 0.000 1.181 26 A CA 1.758 53.695 52.037 -0.166 0.000 0.627 26 A CB -0.796 18.018 19.000 -0.309 0.000 0.818 26 A HN 0.319 nan 8.150 nan 0.000 0.445 27 N N -0.547 118.058 118.700 -0.158 0.000 2.443 27 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 27 N C 1.671 177.047 175.510 -0.224 0.000 1.037 27 N CA 0.677 53.636 53.050 -0.152 0.000 0.896 27 N CB -0.220 38.192 38.487 -0.125 0.000 0.959 27 N HN 0.507 nan 8.380 nan 0.000 0.442 28 R N -0.380 119.904 120.500 -0.360 0.000 2.189 28 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 28 R C 0.081 176.007 176.300 -0.623 0.000 1.074 28 R CA 0.467 56.250 56.100 -0.527 0.000 0.991 28 R CB 0.023 29.871 30.300 -0.752 0.000 0.883 28 R HN 0.042 nan 8.270 nan 0.000 0.457 29 F N -0.556 119.259 119.950 -0.225 0.000 2.371 29 F HA 0.153 4.680 4.527 -0.000 0.000 0.329 29 F C 1.902 177.553 175.800 -0.248 0.000 1.107 29 F CA -0.553 57.319 58.000 -0.215 0.000 1.137 29 F CB 0.607 39.524 39.000 -0.138 0.000 1.214 29 F HN -0.087 nan 8.300 nan 0.000 0.536 30 H N 1.236 120.394 119.070 0.148 0.000 2.363 30 H HA 0.081 4.637 4.556 0.001 0.000 0.301 30 H C 1.030 176.386 175.328 0.047 0.000 1.074 30 H CA 0.890 56.977 56.048 0.065 0.000 1.354 30 H CB -0.250 29.542 29.762 0.050 0.000 1.397 30 H HN 0.576 nan 8.280 nan 0.000 0.516 31 A N 2.035 124.956 122.820 0.168 0.000 2.507 31 A HA -0.013 4.307 4.320 -0.000 0.000 0.235 31 A C 0.034 177.620 177.584 0.004 0.000 1.070 31 A CA -0.244 51.835 52.037 0.070 0.000 0.768 31 A CB 0.179 19.188 19.000 0.015 0.000 1.011 31 A HN 0.179 nan 8.150 nan 0.000 0.502 32 D N 0.211 120.608 120.400 -0.004 0.000 2.345 32 D HA 0.485 5.124 4.640 -0.000 0.000 0.247 32 D C -0.294 175.844 176.300 -0.271 0.000 1.108 32 D CA 0.831 54.763 54.000 -0.114 0.000 0.894 32 D CB 0.878 41.736 40.800 0.096 0.000 1.203 32 D HN 0.370 nan 8.370 nan 0.000 0.430 33 I N 1.701 121.865 120.570 -0.676 0.000 2.569 33 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 33 I C -0.951 174.572 176.117 -0.990 0.000 1.088 33 I CA -0.772 60.194 61.300 -0.557 0.000 1.047 33 I CB 1.319 39.139 38.000 -0.301 0.000 1.237 33 I HN 0.086 nan 8.210 nan 0.000 0.421 34 F N 5.798 125.766 119.950 0.030 0.000 2.576 34 F HA 0.636 5.162 4.527 -0.001 0.000 0.313 34 F C -0.390 175.444 175.800 0.056 0.000 1.078 34 F CA -0.895 57.129 58.000 0.041 0.000 0.921 34 F CB 1.922 40.937 39.000 0.025 0.000 1.232 34 F HN 0.037 nan 8.300 nan 0.000 0.459 35 I N 1.509 122.210 120.570 0.219 0.000 2.465 35 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 35 I C -0.674 175.512 176.117 0.116 0.000 1.014 35 I CA -0.779 60.607 61.300 0.143 0.000 1.093 35 I CB 1.712 39.773 38.000 0.102 0.000 1.267 35 I HN 0.688 nan 8.210 nan 0.000 0.431 36 E N 5.554 125.802 120.200 0.081 0.000 2.210 36 E HA 0.526 4.876 4.350 -0.000 0.000 0.266 36 E C -1.236 175.382 176.600 0.028 0.000 0.883 36 E CA -0.731 55.700 56.400 0.052 0.000 0.761 36 E CB 2.358 32.085 29.700 0.045 0.000 1.156 36 E HN 0.574 nan 8.360 nan 0.000 0.412 37 K N 3.789 124.200 120.400 0.018 0.000 2.535 37 K HA 0.197 4.517 4.320 -0.000 0.000 0.250 37 K C -1.221 175.383 176.600 0.005 0.000 0.948 37 K CA -0.480 55.811 56.287 0.006 0.000 0.796 37 K CB 1.041 33.538 32.500 -0.004 0.000 1.216 37 K HN 0.525 nan 8.250 nan 0.000 0.432 38 D N 3.350 123.752 120.400 0.004 0.000 2.701 38 D HA -0.199 4.440 4.640 -0.000 0.000 0.235 38 D C 0.683 176.985 176.300 0.003 0.000 1.155 38 D CA 2.051 56.052 54.000 0.002 0.000 0.649 38 D CB -1.159 39.642 40.800 0.000 0.000 1.050 38 D HN 1.093 nan 8.370 nan 0.000 0.425 39 G N -0.399 108.404 108.800 0.004 0.000 2.179 39 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 39 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 39 G C 0.312 175.214 174.900 0.004 0.000 0.977 39 G CA 0.696 45.798 45.100 0.003 0.000 0.641 39 G HN 0.649 nan 8.290 nan 0.000 0.533 40 K N 1.046 121.451 120.400 0.009 0.000 2.235 40 K HA 0.612 4.932 4.320 -0.000 0.000 0.266 40 K C -0.672 175.943 176.600 0.025 0.000 0.980 40 K CA -0.277 56.018 56.287 0.013 0.000 0.849 40 K CB 0.962 33.469 32.500 0.012 0.000 1.098 40 K HN 0.046 nan 8.250 nan 0.000 0.445 41 T N 3.222 117.795 114.554 0.031 0.000 2.807 41 T HA 0.439 4.788 4.350 -0.000 0.000 0.279 41 T C -0.717 174.039 174.700 0.094 0.000 0.993 41 T CA -0.769 61.367 62.100 0.061 0.000 0.970 41 T CB 1.339 70.224 68.868 0.027 0.000 0.950 41 T HN 0.486 nan 8.240 nan 0.000 0.441 42 V N 0.777 120.780 119.914 0.148 0.000 3.102 42 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 42 V C -0.403 175.853 176.094 0.269 0.000 1.135 42 V CA -1.289 61.112 62.300 0.168 0.000 1.022 42 V CB 2.139 34.021 31.823 0.098 0.000 1.056 42 V HN 0.717 nan 8.190 nan 0.000 0.436 43 N N 1.632 120.464 118.700 0.220 0.000 2.442 43 N HA 0.335 5.075 4.740 -0.000 0.000 0.265 43 N C 1.016 176.520 175.510 -0.010 0.000 1.138 43 N CA 0.504 53.589 53.050 0.057 0.000 0.956 43 N CB 1.699 40.226 38.487 0.067 0.000 1.067 43 N HN 1.064 nan 8.380 nan 0.000 0.474 44 A N 4.527 127.294 122.820 -0.088 0.000 2.125 44 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 44 A C 1.595 179.181 177.584 0.003 0.000 1.156 44 A CA 1.177 53.234 52.037 0.034 0.000 0.671 44 A CB -0.140 18.873 19.000 0.023 0.000 0.794 44 A HN 0.787 nan 8.150 nan 0.000 0.459 45 K N -0.079 120.280 120.400 -0.069 0.000 2.444 45 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 45 K C 0.326 176.914 176.600 -0.019 0.000 1.024 45 K CA 0.285 56.537 56.287 -0.059 0.000 1.077 45 K CB 0.180 32.628 32.500 -0.087 0.000 0.833 45 K HN 0.281 nan 8.250 nan 0.000 0.517 46 S N 1.359 117.064 115.700 0.008 0.000 2.438 46 S HA 0.314 4.784 4.470 -0.000 0.000 0.316 46 S C -0.084 174.537 174.600 0.035 0.000 1.084 46 S CA -0.865 57.348 58.200 0.022 0.000 1.107 46 S CB 0.446 63.665 63.200 0.031 0.000 0.981 46 S HN 0.192 nan 8.310 nan 0.000 0.466 53 L N 2.275 123.495 121.223 -0.005 0.000 2.395 53 L HA 0.480 4.819 4.340 -0.000 0.000 0.218 53 L C 1.623 178.484 176.870 -0.016 0.000 1.130 53 L CA 0.611 55.445 54.840 -0.009 0.000 0.826 53 L CB -0.509 41.540 42.059 -0.015 0.000 0.941 53 L HN 0.683 nan 8.230 nan 0.000 0.451 54 A N 1.063 123.873 122.820 -0.018 0.000 2.519 54 A HA -0.217 4.103 4.320 -0.000 0.000 0.297 54 A C 0.222 177.791 177.584 -0.024 0.000 1.472 54 A CA 0.354 52.380 52.037 -0.018 0.000 0.739 54 A CB -2.460 16.534 19.000 -0.011 0.000 1.096 54 A HN 0.376 nan 8.150 nan 0.000 0.414 55 I N 1.026 121.573 120.570 -0.039 0.000 2.329 55 I HA 0.365 4.534 4.170 -0.000 0.000 0.295 55 I C 1.342 177.436 176.117 -0.039 0.000 1.109 55 I CA 0.687 61.959 61.300 -0.047 0.000 1.297 55 I CB 0.608 38.558 38.000 -0.083 0.000 1.433 55 I HN 0.556 nan 8.210 nan 0.000 0.509 56 G N 4.059 112.843 108.800 -0.027 0.000 2.522 56 G HA2 0.347 4.307 3.960 -0.000 0.000 0.304 56 G HA3 0.347 4.307 3.960 -0.000 0.000 0.304 56 G C -0.171 174.718 174.900 -0.018 0.000 1.210 56 G CA -0.443 44.645 45.100 -0.020 0.000 0.960 56 G HN 0.449 nan 8.290 nan 0.000 0.497 57 T N -0.068 114.478 114.554 -0.013 0.000 2.934 57 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 57 T C 1.582 176.277 174.700 -0.008 0.000 1.042 57 T CA 1.587 63.681 62.100 -0.010 0.000 1.145 57 T CB 0.725 69.588 68.868 -0.008 0.000 0.982 57 T HN 1.831 nan 8.240 nan 0.000 0.544 58 G N 2.714 111.510 108.800 -0.007 0.000 2.199 58 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 58 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 58 G C 0.587 175.484 174.900 -0.005 0.000 0.982 58 G CA 0.217 45.314 45.100 -0.004 0.000 0.632 58 G HN 0.785 nan 8.290 nan 0.000 0.529 62 T N 4.959 119.535 114.554 0.035 0.000 2.779 62 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 62 T C -0.263 174.478 174.700 0.069 0.000 0.987 62 T CA -0.297 61.830 62.100 0.046 0.000 0.966 62 T CB 1.112 70.004 68.868 0.039 0.000 0.933 62 T HN 0.386 nan 8.240 nan 0.000 0.442 63 I N 3.167 123.781 120.570 0.073 0.000 2.336 63 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 63 I C 0.204 176.369 176.117 0.080 0.000 0.991 63 I CA -0.566 60.788 61.300 0.090 0.000 1.227 63 I CB 1.514 39.567 38.000 0.088 0.000 1.366 63 I HN 0.487 nan 8.210 nan 0.000 0.466 64 T N 3.628 118.252 114.554 0.117 0.000 2.841 64 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 64 T C -0.151 174.632 174.700 0.139 0.000 1.000 64 T CA -0.665 61.515 62.100 0.133 0.000 0.977 64 T CB 1.860 70.840 68.868 0.187 0.000 0.979 64 T HN 0.753 nan 8.240 nan 0.000 0.446 65 T N -0.064 114.540 114.554 0.082 0.000 2.896 65 T HA 0.797 5.147 4.350 -0.000 0.000 0.297 65 T C -1.324 173.416 174.700 0.066 0.000 1.108 65 T CA -0.893 61.234 62.100 0.045 0.000 1.004 65 T CB 2.625 71.459 68.868 -0.056 0.000 1.159 65 T HN 0.631 nan 8.240 nan 0.000 0.499 66 E N 0.165 120.409 120.200 0.073 0.000 2.343 66 E HA 0.552 4.902 4.350 -0.000 0.000 0.286 66 E C -0.471 176.163 176.600 0.058 0.000 0.915 66 E CA -0.418 56.023 56.400 0.067 0.000 0.784 66 E CB 1.082 30.837 29.700 0.092 0.000 1.251 66 E HN 1.391 nan 8.360 nan 0.000 0.407 67 G N 1.240 110.063 108.800 0.039 0.000 2.362 67 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.288 67 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.288 67 G C 0.490 175.409 174.900 0.032 0.000 1.305 67 G CA -0.023 45.103 45.100 0.043 0.000 0.910 67 G HN 0.662 nan 8.290 nan 0.000 0.518 68 S N -0.773 114.949 115.700 0.036 0.000 2.382 68 S HA -0.077 4.392 4.470 -0.000 0.000 0.228 68 S C 1.197 175.816 174.600 0.033 0.000 1.027 68 S CA 2.342 60.550 58.200 0.014 0.000 0.991 68 S CB -0.187 62.990 63.200 -0.039 0.000 0.823 68 S HN 1.126 nan 8.310 nan 0.000 0.469 69 D N 0.730 121.174 120.400 0.074 0.000 2.643 69 D HA 0.594 5.234 4.640 -0.000 0.000 0.244 69 D C 1.198 177.478 176.300 -0.033 0.000 1.257 69 D CA 0.201 54.242 54.000 0.067 0.000 0.831 69 D CB 0.089 41.011 40.800 0.204 0.000 1.043 69 D HN 0.369 nan 8.370 nan 0.000 0.488 70 A N 0.807 123.607 122.820 -0.034 0.000 1.883 70 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 70 A C 2.134 179.647 177.584 -0.118 0.000 1.186 70 A CA 1.772 53.765 52.037 -0.074 0.000 0.624 70 A CB -0.513 18.471 19.000 -0.027 0.000 0.822 70 A HN 0.295 nan 8.150 nan 0.000 0.444 71 E N -0.103 120.049 120.200 -0.080 0.000 2.072 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 71 E C 1.991 178.516 176.600 -0.125 0.000 0.985 71 E CA 1.574 57.927 56.400 -0.079 0.000 0.801 71 E CB -0.276 29.400 29.700 -0.040 0.000 0.750 71 E HN 0.703 nan 8.360 nan 0.000 0.452 72 E N -0.380 119.739 120.200 -0.134 0.000 2.058 72 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 72 E C 1.934 178.260 176.600 -0.456 0.000 0.997 72 E CA 1.187 57.487 56.400 -0.166 0.000 0.801 72 E CB -0.244 29.433 29.700 -0.039 0.000 0.746 72 E HN 0.322 nan 8.360 nan 0.000 0.450 73 A N 1.665 124.012 122.820 -0.787 0.000 1.877 73 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 73 A C 2.268 179.479 177.584 -0.621 0.000 1.186 73 A CA 1.411 52.636 52.037 -1.353 0.000 0.620 73 A CB -0.823 17.537 19.000 -1.067 0.000 0.822 73 A HN 0.460 nan 8.150 nan 0.000 0.443 74 L N -0.544 120.474 121.223 -0.342 0.000 2.017 74 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 74 L C 2.447 179.248 176.870 -0.115 0.000 1.073 74 L CA 2.245 56.983 54.840 -0.171 0.000 0.745 74 L CB -0.410 41.590 42.059 -0.099 0.000 0.894 74 L HN 0.506 nan 8.230 nan 0.000 0.432 75 E N -0.124 120.009 120.200 -0.112 0.000 2.106 75 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 75 E C 2.171 178.758 176.600 -0.022 0.000 0.984 75 E CA 0.957 57.328 56.400 -0.047 0.000 0.806 75 E CB -0.167 29.513 29.700 -0.033 0.000 0.750 75 E HN 0.680 nan 8.360 nan 0.000 0.458 76 A N 1.200 123.981 122.820 -0.066 0.000 1.902 76 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 76 A C 2.170 179.794 177.584 0.066 0.000 1.181 76 A CA 1.028 53.082 52.037 0.028 0.000 0.623 76 A CB -0.555 18.503 19.000 0.096 0.000 0.818 76 A HN 0.123 nan 8.150 nan 0.000 0.443 77 L N -0.930 120.276 121.223 -0.028 0.000 2.109 77 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 77 L C 3.075 180.076 176.870 0.219 0.000 1.086 77 L CA 0.863 55.719 54.840 0.026 0.000 0.760 77 L CB -0.559 41.408 42.059 -0.152 0.000 0.910 77 L HN 0.433 nan 8.230 nan 0.000 0.437 78 A N 0.321 123.218 122.820 0.128 0.000 1.902 78 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 78 A C 2.496 180.166 177.584 0.144 0.000 1.181 78 A CA 1.727 53.842 52.037 0.130 0.000 0.623 78 A CB -0.674 18.367 19.000 0.069 0.000 0.818 78 A HN 0.382 nan 8.150 nan 0.000 0.443 79 A N -2.075 120.821 122.820 0.127 0.000 2.067 79 A HA -0.043 4.276 4.320 -0.000 0.000 0.219 79 A C 2.021 179.699 177.584 0.158 0.000 1.158 79 A CA 1.402 53.507 52.037 0.113 0.000 0.661 79 A CB -0.677 18.374 19.000 0.084 0.000 0.801 79 A HN 0.725 nan 8.150 nan 0.000 0.452 80 Y N 0.527 120.887 120.300 0.099 0.000 2.220 80 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 80 Y C 2.286 178.262 175.900 0.128 0.000 1.129 80 Y CA 2.093 60.271 58.100 0.130 0.000 1.161 80 Y CB 0.163 38.741 38.460 0.196 0.000 0.997 80 Y HN 0.208 nan 8.280 nan 0.000 0.522 81 V N -1.907 118.229 119.914 0.370 0.000 3.174 81 V HA 0.103 4.223 4.120 -0.000 0.000 0.254 81 V C 0.719 176.870 176.094 0.096 0.000 1.120 81 V CA 0.168 62.604 62.300 0.226 0.000 1.114 81 V CB -0.529 31.409 31.823 0.192 0.000 0.756 81 V HN 0.274 nan 8.190 nan 0.000 0.467 82 Q N 0.000 119.852 119.800 0.086 0.000 2.315 82 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 82 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 82 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 82 Q HN 0.000 nan 8.270 nan 0.000 0.481