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 3kni_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.606 176.600 0.010 0.000 0.988 11 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 11 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 12 F N 0.702 120.674 119.950 0.036 0.000 2.334 12 F HA 0.532 5.059 4.527 0.000 0.000 0.367 12 F C 1.117 176.945 175.800 0.046 0.000 1.115 12 F CA -1.350 56.677 58.000 0.045 0.000 1.116 12 F CB 1.006 40.038 39.000 0.055 0.000 1.230 12 F HN 0.313 nan 8.300 nan 0.000 0.484 13 R N 2.051 122.683 120.500 0.219 0.000 2.133 13 R HA -0.107 4.233 4.340 0.000 0.000 0.247 13 R C 1.259 177.665 176.300 0.177 0.000 1.151 13 R CA 1.514 57.699 56.100 0.141 0.000 0.971 13 R CB -0.694 29.664 30.300 0.097 0.000 0.866 13 R HN 0.754 nan 8.270 nan 0.000 0.447 14 V N -1.603 118.460 119.914 0.248 0.000 0.688 14 V HA -0.508 3.612 4.120 0.000 0.000 0.092 14 V C 0.307 176.468 176.094 0.111 0.000 0.827 14 V CA 1.876 64.305 62.300 0.215 0.000 3.108 14 V CB -0.751 31.231 31.823 0.264 0.000 0.219 14 V HN 0.594 nan 8.190 nan 0.000 0.146 15 R N 0.008 120.555 120.500 0.078 0.000 3.484 15 R HA -0.244 4.096 4.340 0.000 0.000 0.260 15 R C 0.654 176.957 176.300 0.004 0.000 1.053 15 R CA 1.161 57.281 56.100 0.032 0.000 0.703 15 R CB -2.646 27.672 30.300 0.030 0.000 1.089 15 R HN 0.896 nan 8.270 nan 0.000 0.459 16 N N 0.891 119.575 118.700 -0.027 0.000 2.142 16 N HA -0.105 4.635 4.740 0.000 0.000 0.186 16 N C 0.950 176.413 175.510 -0.079 0.000 1.023 16 N CA 1.511 54.503 53.050 -0.098 0.000 0.852 16 N CB -0.007 38.318 38.487 -0.270 0.000 0.998 16 N HN 0.596 nan 8.380 nan 0.000 0.424 17 R N 0.491 120.956 120.500 -0.059 0.000 2.726 17 R HA 0.218 4.559 4.340 0.000 0.000 0.272 17 R C 0.574 176.860 176.300 -0.024 0.000 1.097 17 R CA -0.416 55.660 56.100 -0.041 0.000 1.198 17 R CB 0.769 31.051 30.300 -0.030 0.000 1.114 17 R HN -0.031 nan 8.270 nan 0.000 0.550 18 I N -1.812 118.747 120.570 -0.019 0.000 4.133 18 I HA -0.295 3.875 4.170 0.000 0.000 0.108 18 I C 0.420 176.529 176.117 -0.013 0.000 0.508 18 I CA 1.741 63.034 61.300 -0.012 0.000 1.226 18 I CB -0.727 37.270 38.000 -0.005 0.000 1.367 18 I HN 0.990 nan 8.210 nan 0.000 0.189 19 K N 2.213 122.602 120.400 -0.018 0.000 3.129 19 K HA 0.146 4.466 4.320 0.000 0.000 0.241 19 K C -0.147 176.440 176.600 -0.022 0.000 1.239 19 K CA -0.245 56.031 56.287 -0.018 0.000 1.239 19 K CB 0.148 32.635 32.500 -0.022 0.000 1.347 19 K HN 0.049 nan 8.250 nan 0.000 0.435 20 R N 0.701 121.189 120.500 -0.019 0.000 2.437 20 R HA 0.310 4.650 4.340 0.000 0.000 0.310 20 R C -0.970 175.321 176.300 -0.014 0.000 0.955 20 R CA -0.501 55.588 56.100 -0.018 0.000 0.851 20 R CB 1.631 31.918 30.300 -0.022 0.000 1.161 20 R HN 0.234 nan 8.270 nan 0.000 0.446 21 T N -0.642 113.905 114.554 -0.012 0.000 4.293 21 T HA 0.255 4.605 4.350 0.000 0.000 0.201 21 T C 0.411 175.107 174.700 -0.007 0.000 0.848 21 T CA -0.530 61.564 62.100 -0.009 0.000 1.494 21 T CB 0.598 69.462 68.868 -0.008 0.000 0.788 21 T HN 0.636 nan 8.240 nan 0.000 0.598 22 G N 1.261 110.057 108.800 -0.007 0.000 4.750 22 G HA2 0.398 4.358 3.960 0.000 0.000 0.266 22 G HA3 0.398 4.358 3.960 0.000 0.000 0.266 22 G C 0.259 175.157 174.900 -0.003 0.000 1.000 22 G CA -0.645 44.453 45.100 -0.004 0.000 0.776 22 G HN 0.495 nan 8.290 nan 0.000 0.357 23 R N -0.826 119.671 120.500 -0.005 0.000 3.309 23 R HA -0.178 4.162 4.340 0.000 0.000 0.660 23 R C 0.032 176.329 176.300 -0.006 0.000 0.248 23 R CA 0.745 56.842 56.100 -0.006 0.000 2.024 23 R CB -0.585 29.712 30.300 -0.005 0.000 0.815 23 R HN 0.449 nan 8.270 nan 0.000 0.641 24 L N -0.027 121.191 121.223 -0.008 0.000 3.181 24 L HA -0.268 4.072 4.340 0.000 0.000 0.603 24 L C 0.321 177.182 176.870 -0.015 0.000 1.006 24 L CA 0.795 55.630 54.840 -0.010 0.000 1.280 24 L CB -0.682 41.375 42.059 -0.004 0.000 1.439 24 L HN 0.591 nan 8.230 nan 0.000 0.722 25 R N 3.261 123.746 120.500 -0.025 0.000 2.390 25 R HA 0.438 4.778 4.340 0.000 0.000 0.291 25 R C 0.462 176.726 176.300 -0.060 0.000 1.070 25 R CA -0.488 55.586 56.100 -0.043 0.000 1.014 25 R CB 1.107 31.380 30.300 -0.045 0.000 1.007 25 R HN 0.451 nan 8.270 nan 0.000 0.466 26 L N 3.044 124.204 121.223 -0.105 0.000 2.709 26 L HA 0.237 4.578 4.340 0.000 0.000 0.236 26 L C -0.438 176.275 176.870 -0.261 0.000 1.266 26 L CA -0.054 54.693 54.840 -0.156 0.000 0.987 26 L CB 0.882 42.843 42.059 -0.164 0.000 1.306 26 L HN 0.602 nan 8.230 nan 0.000 0.467 27 S N 0.868 116.478 115.700 -0.150 0.000 2.572 27 S HA 0.481 4.951 4.470 0.000 0.000 0.279 27 S C -0.244 174.294 174.600 -0.102 0.000 1.341 27 S CA -0.189 57.937 58.200 -0.123 0.000 1.043 27 S CB 1.004 64.172 63.200 -0.053 0.000 0.887 27 S HN 0.363 nan 8.310 nan 0.000 0.516 28 V N 4.448 124.333 119.914 -0.050 0.000 3.007 28 V HA 0.575 4.695 4.120 0.000 0.000 0.311 28 V C -1.067 175.159 176.094 0.220 0.000 1.120 28 V CA -0.829 61.497 62.300 0.043 0.000 0.980 28 V CB 2.037 33.832 31.823 -0.047 0.000 1.033 28 V HN 0.888 nan 8.190 nan 0.000 0.429 29 F N 3.290 123.259 119.950 0.032 0.000 2.539 29 F HA 0.756 5.283 4.527 0.000 0.000 0.318 29 F C -0.239 175.530 175.800 -0.052 0.000 1.135 29 F CA -0.922 57.093 58.000 0.025 0.000 0.915 29 F CB 1.629 40.676 39.000 0.078 0.000 1.176 29 F HN 0.506 nan 8.300 nan 0.000 0.440 30 R N 4.523 124.843 120.500 -0.300 0.000 2.275 30 R HA 0.377 4.717 4.340 0.000 0.000 0.326 30 R C -1.195 174.692 176.300 -0.688 0.000 0.973 30 R CA -0.228 55.635 56.100 -0.394 0.000 0.854 30 R CB 1.405 31.624 30.300 -0.136 0.000 1.156 30 R HN 0.571 nan 8.270 nan 0.000 0.487 31 S N 3.504 118.756 115.700 -0.747 0.000 2.690 31 S HA 0.318 4.788 4.470 0.000 0.000 0.291 31 S C 1.260 175.677 174.600 -0.305 0.000 1.138 31 S CA -0.872 56.972 58.200 -0.594 0.000 1.013 31 S CB 0.700 63.559 63.200 -0.568 0.000 1.053 31 S HN 0.690 nan 8.310 nan 0.000 0.539 32 L N 1.386 122.487 121.223 -0.202 0.000 2.079 32 L HA 0.007 4.347 4.340 0.000 0.000 0.210 32 L C 1.662 178.433 176.870 -0.164 0.000 1.081 32 L CA 1.117 55.871 54.840 -0.143 0.000 0.752 32 L CB -0.409 41.594 42.059 -0.094 0.000 0.896 32 L HN 0.537 nan 8.230 nan 0.000 0.433 33 K N -1.188 119.086 120.400 -0.210 0.000 2.478 33 K HA 0.324 4.644 4.320 0.000 0.000 0.205 33 K C -0.537 175.794 176.600 -0.449 0.000 1.033 33 K CA 0.075 56.180 56.287 -0.304 0.000 1.091 33 K CB 0.461 32.764 32.500 -0.327 0.000 0.844 33 K HN 0.395 nan 8.250 nan 0.000 0.507 34 H N -1.630 117.288 119.070 -0.252 0.000 2.888 34 H HA 0.403 4.959 4.556 0.000 0.000 0.267 34 H C -1.504 173.552 175.328 -0.453 0.000 1.482 34 H CA -0.877 54.976 56.048 -0.325 0.000 1.165 34 H CB 1.954 31.480 29.762 -0.394 0.000 1.866 34 H HN -0.031 nan 8.280 nan 0.000 0.599 35 I N 2.093 122.459 120.570 -0.340 0.000 2.564 35 I HA 0.154 4.324 4.170 0.000 0.000 0.263 35 I C -1.599 174.430 176.117 -0.146 0.000 1.298 35 I CA -0.120 60.991 61.300 -0.314 0.000 1.157 35 I CB 0.161 38.088 38.000 -0.123 0.000 1.461 35 I HN 0.467 nan 8.210 nan 0.000 0.463 36 Y N 5.537 125.870 120.300 0.054 0.000 2.300 36 Y HA 0.735 5.285 4.550 0.000 0.000 0.328 36 Y C 0.785 176.733 175.900 0.081 0.000 1.270 36 Y CA -0.700 57.443 58.100 0.072 0.000 1.352 36 Y CB 1.423 39.970 38.460 0.145 0.000 1.286 36 Y HN 0.613 nan 8.280 nan 0.000 0.536 37 A N 2.518 125.460 122.820 0.203 0.000 2.550 37 A HA 0.359 4.679 4.320 0.000 0.000 0.282 37 A C -1.347 176.267 177.584 0.050 0.000 1.071 37 A CA -0.921 51.172 52.037 0.094 0.000 0.838 37 A CB 0.687 19.719 19.000 0.053 0.000 1.361 37 A HN 0.722 nan 8.150 nan 0.000 0.408 38 Q N 1.908 121.723 119.800 0.026 0.000 2.342 38 Q HA 0.796 5.136 4.340 0.000 0.000 0.267 38 Q C -1.198 174.789 176.000 -0.023 0.000 1.038 38 Q CA -0.792 55.012 55.803 0.002 0.000 0.832 38 Q CB 2.190 30.929 28.738 0.002 0.000 1.323 38 Q HN 0.574 nan 8.270 nan 0.000 0.448 39 I N 3.696 124.253 120.570 -0.021 0.000 2.276 39 I HA 0.243 4.413 4.170 0.000 0.000 0.290 39 I C -0.280 175.824 176.117 -0.022 0.000 1.109 39 I CA -0.470 60.814 61.300 -0.027 0.000 1.229 39 I CB 0.362 38.353 38.000 -0.016 0.000 1.452 39 I HN 0.576 nan 8.210 nan 0.000 0.497 40 I N 4.667 125.221 120.570 -0.027 0.000 2.720 40 I HA 0.065 4.235 4.170 0.000 0.000 0.287 40 I C 0.132 176.237 176.117 -0.020 0.000 1.090 40 I CA 0.050 61.336 61.300 -0.023 0.000 1.384 40 I CB 0.945 38.929 38.000 -0.027 0.000 1.420 40 I HN 0.479 nan 8.210 nan 0.000 0.575 41 D N 4.018 124.407 120.400 -0.017 0.000 2.453 41 D HA 0.298 4.938 4.640 0.000 0.000 0.238 41 D C -0.999 175.292 176.300 -0.015 0.000 1.088 41 D CA -0.468 53.523 54.000 -0.015 0.000 0.854 41 D CB 0.784 41.577 40.800 -0.012 0.000 1.076 41 D HN 0.313 nan 8.370 nan 0.000 0.533 42 D N 2.030 122.421 120.400 -0.015 0.000 2.423 42 D HA 0.310 4.950 4.640 0.000 0.000 0.255 42 D C 0.414 176.707 176.300 -0.012 0.000 1.174 42 D CA -0.364 53.627 54.000 -0.015 0.000 1.008 42 D CB 0.578 41.368 40.800 -0.016 0.000 1.101 42 D HN 0.272 nan 8.370 nan 0.000 0.516 43 E N -1.014 119.179 120.200 -0.012 0.000 3.801 43 E HA -0.263 4.087 4.350 0.000 0.000 0.319 43 E C 0.572 177.166 176.600 -0.009 0.000 0.784 43 E CA 1.197 57.591 56.400 -0.010 0.000 1.183 43 E CB -0.931 28.764 29.700 -0.009 0.000 1.601 43 E HN 0.665 nan 8.360 nan 0.000 0.441 44 K N -1.981 118.412 120.400 -0.011 0.000 2.929 44 K HA 0.169 4.489 4.320 0.000 0.000 0.188 44 K C 1.211 177.804 176.600 -0.012 0.000 1.654 44 K CA 1.067 57.348 56.287 -0.010 0.000 1.349 44 K CB 0.639 33.133 32.500 -0.009 0.000 1.879 44 K HN 0.144 nan 8.250 nan 0.000 0.626 45 G N 1.062 109.854 108.800 -0.013 0.000 2.391 45 G HA2 -0.198 3.762 3.960 0.000 0.000 0.204 45 G HA3 -0.198 3.762 3.960 0.000 0.000 0.204 45 G C 0.190 175.080 174.900 -0.017 0.000 1.012 45 G CA 0.061 45.151 45.100 -0.015 0.000 0.651 45 G HN 0.122 nan 8.290 nan 0.000 0.494 46 V N 1.361 121.266 119.914 -0.015 0.000 3.923 46 V HA 0.476 4.596 4.120 0.000 0.000 0.292 46 V C 0.943 177.026 176.094 -0.017 0.000 1.070 46 V CA 1.111 63.401 62.300 -0.015 0.000 1.103 46 V CB 0.743 32.558 31.823 -0.013 0.000 1.175 46 V HN 0.564 nan 8.190 nan 0.000 0.471 47 T N 0.932 115.475 114.554 -0.017 0.000 2.991 47 T HA 0.523 4.873 4.350 0.000 0.000 0.303 47 T C 0.001 174.692 174.700 -0.014 0.000 1.015 47 T CA -0.399 61.691 62.100 -0.017 0.000 1.007 47 T CB 1.539 70.395 68.868 -0.020 0.000 1.034 47 T HN 0.310 nan 8.240 nan 0.000 0.446 48 L N 2.508 123.724 121.223 -0.012 0.000 2.556 48 L HA 0.504 4.844 4.340 0.000 0.000 0.226 48 L C 0.083 176.949 176.870 -0.007 0.000 1.089 48 L CA 0.322 55.157 54.840 -0.009 0.000 0.864 48 L CB 0.446 42.501 42.059 -0.007 0.000 1.067 48 L HN 0.443 nan 8.230 nan 0.000 0.477 49 V N -1.419 118.490 119.914 -0.008 0.000 3.036 49 V HA 0.507 4.627 4.120 0.000 0.000 0.288 49 V C -0.930 175.162 176.094 -0.004 0.000 1.407 49 V CA -0.525 61.772 62.300 -0.005 0.000 0.983 49 V CB 2.271 34.094 31.823 0.000 0.000 1.128 49 V HN 0.165 nan 8.190 nan 0.000 0.439 50 S N 2.148 117.847 115.700 -0.002 0.000 2.697 50 S HA 1.043 5.513 4.470 0.000 0.000 0.289 50 S C -0.650 173.957 174.600 0.012 0.000 1.149 50 S CA -0.342 57.860 58.200 0.004 0.000 0.850 50 S CB 2.551 65.745 63.200 -0.010 0.000 1.151 50 S HN 2.418 nan 8.310 nan 0.000 0.491 51 A N 0.726 123.562 122.820 0.028 0.000 2.549 51 A HA 0.670 4.990 4.320 0.000 0.000 0.306 51 A C -0.410 177.216 177.584 0.070 0.000 1.053 51 A CA -0.127 51.931 52.037 0.034 0.000 0.892 51 A CB 0.456 19.477 19.000 0.034 0.000 1.329 51 A HN 1.953 nan 8.150 nan 0.000 0.388 52 S N 1.307 117.050 115.700 0.071 0.000 2.726 52 S HA 0.867 5.337 4.470 0.000 0.000 0.308 52 S C 0.842 175.489 174.600 0.078 0.000 1.115 52 S CA 0.313 58.607 58.200 0.157 0.000 0.965 52 S CB 1.613 64.951 63.200 0.230 0.000 1.145 52 S HN 1.785 nan 8.310 nan 0.000 0.532 53 S N -0.363 115.368 115.700 0.051 0.000 2.373 53 S HA 0.084 4.554 4.470 0.000 0.000 0.219 53 S C 1.561 176.152 174.600 -0.016 0.000 1.377 53 S CA -0.052 58.160 58.200 0.020 0.000 1.021 53 S CB -0.756 62.496 63.200 0.087 0.000 0.777 53 S HN 0.645 nan 8.310 nan 0.000 0.463 54 L N 1.422 122.713 121.223 0.114 0.000 2.357 54 L HA -0.113 4.227 4.340 0.000 0.000 0.220 54 L C 2.559 179.444 176.870 0.026 0.000 1.123 54 L CA 1.829 56.788 54.840 0.199 0.000 0.782 54 L CB -2.440 39.954 42.059 0.558 0.000 0.910 54 L HN 0.678 nan 8.230 nan 0.000 0.442 55 A N -1.139 121.532 122.820 -0.248 0.000 2.259 55 A HA -0.117 4.203 4.320 0.000 0.000 0.212 55 A C 2.281 179.836 177.584 -0.050 0.000 1.178 55 A CA 1.134 53.092 52.037 -0.131 0.000 0.734 55 A CB -0.298 18.608 19.000 -0.156 0.000 0.774 55 A HN 0.454 nan 8.150 nan 0.000 0.481 56 L N -2.800 118.410 121.223 -0.021 0.000 2.471 56 L HA 0.309 4.649 4.340 0.000 0.000 0.186 56 L C 1.741 178.621 176.870 0.016 0.000 1.191 56 L CA 1.478 56.318 54.840 -0.000 0.000 0.835 56 L CB 0.153 42.219 42.059 0.011 0.000 1.092 56 L HN 0.316 nan 8.230 nan 0.000 0.495 57 K N -2.724 117.696 120.400 0.033 0.000 3.070 57 K HA 0.086 4.407 4.320 0.000 0.000 0.218 57 K C 0.132 176.766 176.600 0.057 0.000 2.314 57 K CA 0.116 56.429 56.287 0.043 0.000 1.503 57 K CB -0.060 32.458 32.500 0.029 0.000 2.593 57 K HN -0.001 nan 8.250 nan 0.000 0.546 58 L N 1.992 123.244 121.223 0.047 0.000 5.860 58 L HA -0.362 3.978 4.340 0.000 0.000 0.248 58 L C 0.689 177.585 176.870 0.043 0.000 1.276 58 L CA 2.056 56.924 54.840 0.047 0.000 1.578 58 L CB -0.713 41.381 42.059 0.057 0.000 2.207 58 L HN 0.467 nan 8.230 nan 0.000 0.892 59 K N -1.364 119.057 120.400 0.034 0.000 3.283 59 K HA 0.648 4.968 4.320 0.000 0.000 0.249 59 K C 0.804 177.413 176.600 0.014 0.000 1.008 59 K CA 0.041 56.341 56.287 0.021 0.000 1.687 59 K CB -0.098 32.409 32.500 0.011 0.000 2.788 59 K HN 0.688 nan 8.250 nan 0.000 0.849 60 G N -0.267 108.534 108.800 0.001 0.000 3.873 60 G HA2 -0.023 3.937 3.960 0.000 0.000 0.232 60 G HA3 -0.023 3.937 3.960 0.000 0.000 0.232 60 G C 0.390 175.278 174.900 -0.020 0.000 1.097 60 G CA -0.193 44.900 45.100 -0.012 0.000 0.889 60 G HN 0.481 nan 8.290 nan 0.000 0.532 61 N N 0.105 118.796 118.700 -0.017 0.000 2.030 61 N HA -0.090 4.650 4.740 0.000 0.000 0.194 61 N C 1.433 176.924 175.510 -0.033 0.000 1.074 61 N CA 1.346 54.382 53.050 -0.024 0.000 0.860 61 N CB 0.023 38.497 38.487 -0.021 0.000 1.055 61 N HN 0.023 nan 8.380 nan 0.000 0.429 62 K N -2.578 117.802 120.400 -0.032 0.000 5.808 62 K HA -0.102 4.218 4.320 0.000 0.000 0.239 62 K C 1.657 178.233 176.600 -0.041 0.000 2.192 62 K CA 1.234 57.496 56.287 -0.043 0.000 1.265 62 K CB -1.553 30.915 32.500 -0.055 0.000 2.077 62 K HN 0.494 nan 8.250 nan 0.000 0.365 63 T N 0.191 114.715 114.554 -0.050 0.000 2.732 63 T HA -0.031 4.319 4.350 0.000 0.000 0.261 63 T C 1.709 176.385 174.700 -0.040 0.000 1.040 63 T CA 1.800 63.866 62.100 -0.057 0.000 1.145 63 T CB -0.142 68.678 68.868 -0.079 0.000 0.866 63 T HN 0.387 nan 8.240 nan 0.000 0.427 64 E N 0.536 120.716 120.200 -0.034 0.000 2.209 64 E HA -0.125 4.225 4.350 0.000 0.000 0.196 64 E C 2.080 178.673 176.600 -0.011 0.000 0.993 64 E CA 0.828 57.214 56.400 -0.023 0.000 0.819 64 E CB -0.184 29.504 29.700 -0.020 0.000 0.745 64 E HN 0.385 nan 8.360 nan 0.000 0.477 65 V N 0.722 120.630 119.914 -0.010 0.000 2.283 65 V HA -0.236 3.884 4.120 0.000 0.000 0.243 65 V C 2.379 178.478 176.094 0.009 0.000 1.039 65 V CA 1.669 63.971 62.300 0.004 0.000 1.016 65 V CB -0.606 31.222 31.823 0.008 0.000 0.650 65 V HN 0.482 nan 8.190 nan 0.000 0.449 66 A N -0.144 122.676 122.820 -0.000 0.000 1.884 66 A HA -0.310 4.010 4.320 0.000 0.000 0.219 66 A C 2.310 179.907 177.584 0.021 0.000 1.197 66 A CA 2.185 54.228 52.037 0.010 0.000 0.637 66 A CB -0.691 18.306 19.000 -0.006 0.000 0.827 66 A HN 0.423 nan 8.150 nan 0.000 0.450 67 R N -0.378 120.127 120.500 0.008 0.000 2.196 67 R HA -0.261 4.079 4.340 0.000 0.000 0.234 67 R C 2.413 178.728 176.300 0.025 0.000 1.113 67 R CA 2.323 58.431 56.100 0.014 0.000 0.899 67 R CB -1.204 29.097 30.300 0.001 0.000 0.863 67 R HN 0.858 nan 8.270 nan 0.000 0.430 68 Q N -0.053 119.758 119.800 0.019 0.000 2.118 68 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 68 Q C 2.161 178.179 176.000 0.030 0.000 0.998 68 Q CA 2.062 57.878 55.803 0.022 0.000 0.872 68 Q CB -0.701 28.049 28.738 0.019 0.000 0.925 68 Q HN 0.319 nan 8.270 nan 0.000 0.414 69 V N 1.166 121.101 119.914 0.035 0.000 2.343 69 V HA -0.161 3.959 4.120 0.000 0.000 0.247 69 V C 2.094 178.218 176.094 0.050 0.000 1.051 69 V CA 2.480 64.805 62.300 0.042 0.000 1.036 69 V CB -0.969 30.881 31.823 0.046 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 G N -0.248 108.589 108.800 0.061 0.000 2.446 70 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 70 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 70 G C 1.604 176.541 174.900 0.063 0.000 1.168 70 G CA 1.018 46.166 45.100 0.079 0.000 0.771 70 G HN 0.543 nan 8.290 nan 0.000 0.551 71 R N 0.730 121.259 120.500 0.050 0.000 2.132 71 R HA -0.130 4.210 4.340 0.000 0.000 0.233 71 R C 3.055 179.376 176.300 0.035 0.000 1.125 71 R CA 1.691 57.815 56.100 0.039 0.000 0.914 71 R CB -0.766 29.552 30.300 0.030 0.000 0.845 71 R HN 0.330 nan 8.270 nan 0.000 0.431 72 A N 1.259 124.098 122.820 0.031 0.000 1.903 72 A HA -0.217 4.103 4.320 0.000 0.000 0.219 72 A C 2.240 179.840 177.584 0.027 0.000 1.191 72 A CA 1.609 53.662 52.037 0.027 0.000 0.638 72 A CB -0.791 18.224 19.000 0.025 0.000 0.823 72 A HN 0.379 nan 8.150 nan 0.000 0.451 73 L N -0.854 120.389 121.223 0.033 0.000 2.012 73 L HA -0.223 4.117 4.340 0.000 0.000 0.210 73 L C 2.931 179.819 176.870 0.030 0.000 1.073 73 L CA 1.613 56.472 54.840 0.031 0.000 0.748 73 L CB -0.451 41.631 42.059 0.038 0.000 0.891 73 L HN 0.442 nan 8.230 nan 0.000 0.431 74 A N -0.581 122.261 122.820 0.037 0.000 1.892 74 A HA -0.318 4.002 4.320 0.000 0.000 0.218 74 A C 2.172 179.772 177.584 0.027 0.000 1.188 74 A CA 2.102 54.161 52.037 0.036 0.000 0.631 74 A CB -0.730 18.295 19.000 0.043 0.000 0.822 74 A HN 0.616 nan 8.150 nan 0.000 0.447 75 E N -0.086 120.128 120.200 0.024 0.000 2.012 75 E HA -0.232 4.118 4.350 0.000 0.000 0.197 75 E C 1.896 178.505 176.600 0.015 0.000 1.007 75 E CA 1.563 57.974 56.400 0.019 0.000 0.816 75 E CB -0.180 29.530 29.700 0.017 0.000 0.762 75 E HN 0.594 nan 8.360 nan 0.000 0.451 76 K N 0.148 120.556 120.400 0.014 0.000 2.362 76 K HA -0.180 4.140 4.320 0.000 0.000 0.202 76 K C 1.565 178.170 176.600 0.010 0.000 1.045 76 K CA 0.738 57.032 56.287 0.010 0.000 0.936 76 K CB -0.078 32.428 32.500 0.009 0.000 0.747 76 K HN 0.141 nan 8.250 nan 0.000 0.467 77 A N 1.368 124.195 122.820 0.013 0.000 3.519 77 A HA 0.058 4.378 4.320 0.000 0.000 0.188 77 A C 1.671 179.262 177.584 0.012 0.000 1.894 77 A CA 0.241 52.285 52.037 0.012 0.000 0.929 77 A CB -0.863 18.147 19.000 0.016 0.000 1.222 77 A HN 0.117 nan 8.150 nan 0.000 0.426 78 L N -1.082 120.150 121.223 0.015 0.000 2.501 78 L HA -0.437 3.903 4.340 0.000 0.000 0.229 78 L C 2.486 179.362 176.870 0.010 0.000 1.143 78 L CA 2.133 56.981 54.840 0.014 0.000 0.837 78 L CB -1.093 40.975 42.059 0.015 0.000 0.978 78 L HN 0.607 nan 8.230 nan 0.000 0.433 79 A N -1.819 121.007 122.820 0.009 0.000 2.248 79 A HA 0.083 4.403 4.320 0.000 0.000 0.210 79 A C 1.883 179.471 177.584 0.006 0.000 1.174 79 A CA 1.171 53.212 52.037 0.007 0.000 0.750 79 A CB -0.228 18.776 19.000 0.007 0.000 0.780 79 A HN 0.365 nan 8.150 nan 0.000 0.478 80 L N -3.197 118.030 121.223 0.006 0.000 2.642 80 L HA 0.418 4.758 4.340 0.000 0.000 0.233 80 L C 1.641 178.514 176.870 0.004 0.000 1.077 80 L CA 1.496 56.338 54.840 0.004 0.000 0.879 80 L CB 0.532 42.592 42.059 0.003 0.000 1.151 80 L HN 0.443 nan 8.230 nan 0.000 0.495 81 G N -1.061 107.742 108.800 0.005 0.000 3.957 81 G HA2 -0.027 3.933 3.960 0.000 0.000 0.131 81 G HA3 -0.027 3.933 3.960 0.000 0.000 0.131 81 G C 0.063 174.967 174.900 0.007 0.000 2.236 81 G CA -0.143 44.960 45.100 0.005 0.000 1.096 81 G HN -0.049 nan 8.290 nan 0.000 0.322 82 I N 1.007 121.582 120.570 0.007 0.000 3.288 82 I HA 0.175 4.345 4.170 0.000 0.000 0.319 82 I C 0.992 177.117 176.117 0.013 0.000 1.188 82 I CA 1.933 63.239 61.300 0.010 0.000 1.443 82 I CB 0.062 38.069 38.000 0.010 0.000 1.290 82 I HN 0.718 nan 8.210 nan 0.000 0.560 83 K N 0.850 121.260 120.400 0.016 0.000 2.226 83 K HA 0.053 4.373 4.320 0.000 0.000 0.140 83 K C -0.182 176.431 176.600 0.022 0.000 2.039 83 K CA 0.018 56.316 56.287 0.019 0.000 1.172 83 K CB 0.275 32.784 32.500 0.015 0.000 2.136 83 K HN 0.738 nan 8.250 nan 0.000 0.492 84 Q N 0.778 120.589 119.800 0.018 0.000 2.340 84 Q HA 0.599 4.939 4.340 0.000 0.000 0.268 84 Q C -0.461 175.550 176.000 0.019 0.000 1.031 84 Q CA -0.446 55.369 55.803 0.019 0.000 0.804 84 Q CB 2.097 30.843 28.738 0.013 0.000 1.286 84 Q HN 0.015 nan 8.270 nan 0.000 0.448 85 V N 0.039 119.968 119.914 0.025 0.000 6.115 85 V HA 1.023 5.143 4.120 0.000 0.000 0.076 85 V C -0.634 175.474 176.094 0.023 0.000 0.976 85 V CA -0.583 61.730 62.300 0.020 0.000 1.228 85 V CB 0.194 32.029 31.823 0.021 0.000 2.358 85 V HN 1.200 nan 8.190 nan 0.000 0.383 86 A N -0.630 122.212 122.820 0.037 0.000 2.449 86 A HA 0.575 4.895 4.320 0.000 0.000 0.304 86 A C -1.119 176.507 177.584 0.070 0.000 1.004 86 A CA -0.398 51.668 52.037 0.049 0.000 0.871 86 A CB -0.162 18.847 19.000 0.015 0.000 1.092 86 A HN 0.884 nan 8.150 nan 0.000 0.364 87 F N 1.874 121.814 119.950 -0.016 0.000 1.996 87 F HA 0.518 5.045 4.527 0.000 0.000 0.237 87 F C 1.349 177.154 175.800 0.008 0.000 1.004 87 F CA 2.248 60.256 58.000 0.013 0.000 1.200 87 F CB 0.383 39.390 39.000 0.012 0.000 1.887 87 F HN 0.930 nan 8.300 nan 0.000 0.532 88 D N -1.349 119.053 120.400 0.004 0.000 5.307 88 D HA 0.064 4.704 4.640 0.000 0.000 0.301 88 D C -1.175 175.223 176.300 0.163 0.000 1.916 88 D CA -0.062 53.934 54.000 -0.007 0.000 0.900 88 D CB 0.128 40.836 40.800 -0.153 0.000 2.375 88 D HN 0.343 nan 8.370 nan 0.000 0.561 89 R N 0.722 121.255 120.500 0.056 0.000 1.756 89 R HA -0.069 4.271 4.340 0.000 0.000 0.379 89 R C 0.844 177.287 176.300 0.239 0.000 1.251 89 R CA 1.121 57.344 56.100 0.204 0.000 1.119 89 R CB -1.615 28.905 30.300 0.367 0.000 3.262 89 R HN 0.615 nan 8.270 nan 0.000 0.487 90 G N 6.154 115.062 108.800 0.180 0.000 2.957 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.207 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.207 90 G C -1.292 173.788 174.900 0.300 0.000 1.389 90 G CA 0.913 46.120 45.100 0.179 0.000 0.796 90 G HN 0.582 nan 8.290 nan 0.000 0.704 91 P HA 0.015 nan 4.420 nan 0.000 0.269 91 P C 0.838 178.290 177.300 0.254 0.000 1.601 91 P CA 0.207 63.422 63.100 0.191 0.000 0.831 91 P CB -0.742 30.822 31.700 -0.227 0.000 1.688 92 Y N 0.343 120.707 120.300 0.106 0.000 2.064 92 Y HA -0.333 4.217 4.550 0.000 0.000 0.262 92 Y C 1.634 177.617 175.900 0.139 0.000 1.243 92 Y CA 1.487 59.695 58.100 0.179 0.000 1.096 92 Y CB -2.036 36.598 38.460 0.289 0.000 0.915 92 Y HN 0.092 nan 8.280 nan 0.000 0.505 93 K N -0.726 119.012 120.400 -1.104 0.000 3.020 93 K HA -0.327 3.993 4.320 0.000 0.000 0.266 93 K C -0.260 176.082 176.600 -0.429 0.000 1.067 93 K CA 0.987 56.804 56.287 -0.784 0.000 0.780 93 K CB -2.746 29.561 32.500 -0.321 0.000 1.220 93 K HN 0.719 nan 8.250 nan 0.000 0.483 94 Y N 1.025 121.032 120.300 -0.488 0.000 3.075 94 Y HA -0.203 4.347 4.550 0.000 0.000 0.240 94 Y C 0.118 175.999 175.900 -0.031 0.000 1.018 94 Y CA 2.020 60.085 58.100 -0.059 0.000 0.781 94 Y CB -0.647 37.858 38.460 0.075 0.000 1.070 94 Y HN 0.476 nan 8.280 nan 0.000 0.373 95 H N 1.916 120.718 119.070 -0.446 0.000 2.933 95 H HA 0.519 5.075 4.556 0.000 0.000 0.310 95 H C 1.182 176.320 175.328 -0.316 0.000 1.351 95 H CA -0.262 55.554 56.048 -0.388 0.000 1.137 95 H CB 0.971 30.594 29.762 -0.232 0.000 1.853 95 H HN 0.411 nan 8.280 nan 0.000 0.539 96 G N 1.515 109.584 108.800 -1.217 0.000 3.234 96 G HA2 -0.530 3.430 3.960 0.000 0.000 0.328 96 G HA3 -0.530 3.430 3.960 0.000 0.000 0.328 96 G C 1.318 175.994 174.900 -0.374 0.000 1.548 96 G CA 2.720 47.382 45.100 -0.731 0.000 1.655 96 G HN 0.918 nan 8.290 nan 0.000 1.022 97 R N 0.808 121.164 120.500 -0.240 0.000 2.316 97 R HA 0.066 4.406 4.340 0.000 0.000 0.257 97 R C 1.632 177.866 176.300 -0.111 0.000 1.198 97 R CA 1.093 57.113 56.100 -0.133 0.000 1.026 97 R CB -1.658 28.597 30.300 -0.075 0.000 0.872 97 R HN 1.204 nan 8.270 nan 0.000 0.482 98 V N 2.729 122.512 119.914 -0.220 0.000 2.839 98 V HA -0.126 3.994 4.120 0.000 0.000 0.296 98 V C 0.012 176.066 176.094 -0.067 0.000 1.239 98 V CA 0.298 62.459 62.300 -0.233 0.000 1.349 98 V CB 0.188 31.647 31.823 -0.606 0.000 0.852 98 V HN 0.457 nan 8.190 nan 0.000 0.504 99 K N 6.957 127.412 120.400 0.091 0.000 2.229 99 K HA 0.463 4.783 4.320 0.000 0.000 0.247 99 K C 0.152 176.817 176.600 0.109 0.000 1.117 99 K CA 0.344 56.712 56.287 0.135 0.000 1.036 99 K CB 0.752 33.410 32.500 0.262 0.000 1.654 99 K HN 0.820 nan 8.250 nan 0.000 0.405 100 A N 4.766 127.600 122.820 0.024 0.000 3.063 100 A HA 0.150 4.470 4.320 0.000 0.000 0.263 100 A C 0.366 177.975 177.584 0.042 0.000 1.736 100 A CA -0.576 51.476 52.037 0.025 0.000 1.408 100 A CB -0.508 18.480 19.000 -0.019 0.000 1.108 100 A HN 0.602 nan 8.150 nan 0.000 0.621 101 L N -0.766 120.502 121.223 0.075 0.000 2.309 101 L HA 0.854 5.194 4.340 0.000 0.000 0.282 101 L C 0.543 177.451 176.870 0.063 0.000 1.036 101 L CA -0.276 54.603 54.840 0.066 0.000 0.806 101 L CB -0.167 41.939 42.059 0.078 0.000 1.220 101 L HN 0.343 nan 8.230 nan 0.000 0.429 102 A N 3.531 126.378 122.820 0.045 0.000 3.370 102 A HA 0.142 4.462 4.320 0.000 0.000 0.144 102 A C 1.184 178.794 177.584 0.043 0.000 1.018 102 A CA 1.176 53.236 52.037 0.039 0.000 1.131 102 A CB -0.500 18.517 19.000 0.028 0.000 1.121 102 A HN 1.018 nan 8.150 nan 0.000 0.590 103 E N -1.144 119.077 120.200 0.034 0.000 3.521 103 E HA -0.324 4.026 4.350 0.000 0.000 0.476 103 E C 1.077 177.700 176.600 0.039 0.000 1.646 103 E CA 1.664 58.084 56.400 0.033 0.000 1.182 103 E CB -2.451 27.269 29.700 0.033 0.000 1.215 103 E HN 1.853 nan 8.360 nan 0.000 0.404 104 G N 1.916 110.744 108.800 0.047 0.000 2.815 104 G HA2 0.117 4.077 3.960 0.000 0.000 0.304 104 G HA3 0.117 4.077 3.960 0.000 0.000 0.304 104 G C 0.708 175.639 174.900 0.053 0.000 0.392 104 G CA 0.975 46.108 45.100 0.054 0.000 1.202 104 G HN 0.888 nan 8.290 nan 0.000 0.200 105 A N 3.957 126.800 122.820 0.039 0.000 2.359 105 A HA 0.194 4.514 4.320 0.000 0.000 0.240 105 A C 2.148 179.752 177.584 0.033 0.000 1.306 105 A CA 0.218 52.275 52.037 0.033 0.000 0.898 105 A CB -0.117 18.898 19.000 0.024 0.000 0.956 105 A HN 0.685 nan 8.150 nan 0.000 0.497 106 R N 0.601 121.128 120.500 0.044 0.000 2.339 106 R HA -0.029 4.311 4.340 0.000 0.000 0.199 106 R C -0.577 175.747 176.300 0.039 0.000 1.018 106 R CA 1.031 57.157 56.100 0.042 0.000 1.036 106 R CB -0.632 29.703 30.300 0.058 0.000 0.899 106 R HN 0.413 nan 8.270 nan 0.000 0.473 107 E N -2.748 117.475 120.200 0.038 0.000 8.389 107 E HA -0.153 4.197 4.350 0.000 0.000 0.467 107 E C 0.260 176.871 176.600 0.017 0.000 0.984 107 E CA 1.714 58.128 56.400 0.023 0.000 1.717 107 E CB -1.102 28.602 29.700 0.007 0.000 0.997 107 E HN 0.361 nan 8.360 nan 0.000 0.263 108 G N 0.060 108.858 108.800 -0.003 0.000 2.541 108 G HA2 0.306 4.266 3.960 0.000 0.000 0.201 108 G HA3 0.306 4.266 3.960 0.000 0.000 0.201 108 G C 0.704 175.611 174.900 0.012 0.000 1.026 108 G CA 0.532 45.603 45.100 -0.049 0.000 0.687 108 G HN 1.631 nan 8.290 nan 0.000 0.492 109 G N 0.000 108.831 108.800 0.051 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925