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 3ofp_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 V N 1.771 121.680 119.914 -0.007 0.000 3.178 2 V HA 0.725 4.845 4.120 0.000 0.000 0.306 2 V C -0.181 175.873 176.094 -0.066 0.000 1.107 2 V CA 1.551 63.818 62.300 -0.054 0.000 1.195 2 V CB 1.335 33.130 31.823 -0.047 0.000 0.993 2 V HN 0.929 nan 8.190 nan 0.000 0.493 3 T N 5.313 119.798 114.554 -0.116 0.000 3.393 3 T HA 0.443 4.793 4.350 0.000 0.000 0.359 3 T C -1.244 173.373 174.700 -0.138 0.000 1.380 3 T CA -0.626 61.414 62.100 -0.100 0.000 1.132 3 T CB 0.608 69.437 68.868 -0.064 0.000 1.284 3 T HN 0.609 nan 8.240 nan 0.000 0.477 4 I N 5.844 126.335 120.570 -0.132 0.000 2.416 4 I HA 0.595 4.765 4.170 0.000 0.000 0.288 4 I C 0.861 176.915 176.117 -0.105 0.000 1.051 4 I CA 0.156 61.373 61.300 -0.137 0.000 1.375 4 I CB 0.455 38.385 38.000 -0.118 0.000 1.407 4 I HN 0.721 nan 8.210 nan 0.000 0.516 5 R N 5.224 125.665 120.500 -0.099 0.000 2.762 5 R HA 0.868 5.208 4.340 0.000 0.000 0.271 5 R C -1.888 174.372 176.300 -0.067 0.000 1.038 5 R CA -1.176 54.873 56.100 -0.085 0.000 0.906 5 R CB 0.967 31.231 30.300 -0.060 0.000 1.259 5 R HN 0.288 nan 8.270 nan 0.000 0.457 6 L N -1.192 120.000 121.223 -0.052 0.000 2.346 6 L HA 0.925 5.265 4.340 0.000 0.000 0.276 6 L C -0.476 176.476 176.870 0.137 0.000 1.006 6 L CA -1.008 53.844 54.840 0.019 0.000 0.817 6 L CB 2.031 44.065 42.059 -0.041 0.000 1.272 6 L HN 0.827 nan 8.230 nan 0.000 0.421 7 A N 2.244 125.190 122.820 0.210 0.000 2.304 7 A HA 0.656 4.976 4.320 0.000 0.000 0.323 7 A C -0.043 177.736 177.584 0.325 0.000 1.195 7 A CA -0.724 51.464 52.037 0.252 0.000 0.826 7 A CB 0.720 19.879 19.000 0.264 0.000 1.184 7 A HN 0.803 nan 8.150 nan 0.000 0.496 8 R N 1.710 122.333 120.500 0.206 0.000 2.421 8 R HA 0.321 4.661 4.340 0.000 0.000 0.305 8 R C -0.471 175.784 176.300 -0.076 0.000 1.039 8 R CA 0.593 56.722 56.100 0.048 0.000 1.003 8 R CB 0.021 30.322 30.300 0.000 0.000 0.959 8 R HN 0.997 nan 8.270 nan 0.000 0.427 9 H N 1.385 120.436 119.070 -0.033 0.000 4.179 9 H HA 0.460 5.016 4.556 0.000 0.000 0.413 9 H C 0.839 176.187 175.328 0.034 0.000 1.368 9 H CA 0.415 56.489 56.048 0.044 0.000 1.046 9 H CB 0.303 30.144 29.762 0.132 0.000 0.902 9 H HN 0.777 nan 8.280 nan 0.000 0.774 10 G N 0.120 109.093 108.800 0.288 0.000 2.596 10 G HA2 0.083 4.043 3.960 0.000 0.000 0.295 10 G HA3 0.083 4.043 3.960 0.000 0.000 0.295 10 G C -0.119 174.812 174.900 0.052 0.000 1.240 10 G CA 0.747 45.927 45.100 0.133 0.000 0.985 10 G HN 1.134 nan 8.290 nan 0.000 0.555 11 A N -1.260 121.563 122.820 0.005 0.000 2.567 11 A HA 0.801 5.121 4.320 0.000 0.000 0.289 11 A C 0.118 177.689 177.584 -0.021 0.000 1.177 11 A CA 0.699 52.731 52.037 -0.009 0.000 0.694 11 A CB 0.993 19.988 19.000 -0.008 0.000 1.292 11 A HN 1.503 nan 8.150 nan 0.000 0.425 12 K N 0.608 120.996 120.400 -0.019 0.000 2.440 12 K HA 0.057 4.377 4.320 0.000 0.000 0.275 12 K C -0.219 176.371 176.600 -0.017 0.000 1.082 12 K CA 1.002 57.278 56.287 -0.018 0.000 1.135 12 K CB -0.073 32.419 32.500 -0.013 0.000 0.864 12 K HN 0.535 nan 8.250 nan 0.000 0.479 13 K N 1.955 122.344 120.400 -0.017 0.000 3.548 13 K HA -0.182 4.138 4.320 0.000 0.000 0.296 13 K C -0.539 176.050 176.600 -0.018 0.000 1.324 13 K CA 1.229 57.509 56.287 -0.012 0.000 0.976 13 K CB -1.244 31.251 32.500 -0.009 0.000 1.294 13 K HN 0.807 nan 8.250 nan 0.000 0.464 14 R N 0.592 121.075 120.500 -0.028 0.000 2.644 14 R HA 0.193 4.534 4.340 0.000 0.000 0.271 14 R C -2.499 173.778 176.300 -0.039 0.000 1.687 14 R CA -1.296 54.785 56.100 -0.032 0.000 1.655 14 R CB 1.970 32.250 30.300 -0.033 0.000 1.285 14 R HN -0.021 nan 8.270 nan 0.000 0.643 15 P HA 0.082 nan 4.420 nan 0.000 0.274 15 P C -0.656 176.596 177.300 -0.080 0.000 1.246 15 P CA -0.047 62.948 63.100 -0.175 0.000 0.795 15 P CB 0.792 32.278 31.700 -0.358 0.000 1.006 16 F N 0.887 120.625 119.950 -0.353 0.000 2.946 16 F HA 0.227 4.754 4.527 0.000 0.000 0.399 16 F C -0.674 175.109 175.800 -0.030 0.000 1.269 16 F CA -0.813 57.094 58.000 -0.156 0.000 1.165 16 F CB 0.085 39.072 39.000 -0.022 0.000 2.380 16 F HN 0.099 nan 8.300 nan 0.000 0.589 17 Y N 1.325 121.609 120.300 -0.027 0.000 2.788 17 Y HA 0.096 4.646 4.550 0.000 0.000 0.341 17 Y C 0.635 176.441 175.900 -0.158 0.000 1.258 17 Y CA 0.329 58.431 58.100 0.004 0.000 1.503 17 Y CB 0.320 38.823 38.460 0.071 0.000 1.325 17 Y HN 0.408 nan 8.280 nan 0.000 0.614 18 Q N 1.979 121.840 119.800 0.101 0.000 2.368 18 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 18 Q C -0.991 175.010 176.000 0.002 0.000 1.009 18 Q CA -0.830 54.966 55.803 -0.012 0.000 0.818 18 Q CB 1.846 30.527 28.738 -0.096 0.000 1.239 18 Q HN 0.664 nan 8.270 nan 0.000 0.464 19 V N 4.472 124.375 119.914 -0.018 0.000 2.614 19 V HA 0.626 4.746 4.120 0.000 0.000 0.291 19 V C -0.721 175.303 176.094 -0.116 0.000 1.049 19 V CA 0.154 62.418 62.300 -0.060 0.000 1.038 19 V CB 1.205 32.981 31.823 -0.078 0.000 0.980 19 V HN 0.593 nan 8.190 nan 0.000 0.481 20 V N 5.978 125.805 119.914 -0.146 0.000 3.232 20 V HA 0.594 4.714 4.120 0.000 0.000 0.303 20 V C -0.908 175.049 176.094 -0.229 0.000 1.311 20 V CA -0.438 61.725 62.300 -0.228 0.000 1.061 20 V CB 2.727 34.337 31.823 -0.356 0.000 1.085 20 V HN 0.851 nan 8.190 nan 0.000 0.447 21 V N 3.520 123.238 119.914 -0.326 0.000 2.465 21 V HA 0.948 5.068 4.120 0.000 0.000 0.279 21 V C 0.426 176.321 176.094 -0.333 0.000 1.045 21 V CA 0.594 62.605 62.300 -0.483 0.000 0.938 21 V CB 0.551 31.751 31.823 -1.037 0.000 0.986 21 V HN 1.452 nan 8.190 nan 0.000 0.467 22 A N 3.401 126.066 122.820 -0.258 0.000 2.586 22 A HA 0.613 4.933 4.320 0.000 0.000 0.290 22 A C -1.434 176.091 177.584 -0.098 0.000 1.086 22 A CA -0.710 51.253 52.037 -0.123 0.000 0.665 22 A CB 1.309 20.307 19.000 -0.003 0.000 1.279 22 A HN 0.679 nan 8.150 nan 0.000 0.423 23 D N 0.502 120.873 120.400 -0.049 0.000 2.317 23 D HA 0.399 5.039 4.640 0.000 0.000 0.252 23 D C 1.657 177.945 176.300 -0.019 0.000 1.174 23 D CA 1.059 55.041 54.000 -0.029 0.000 0.866 23 D CB 1.270 42.064 40.800 -0.011 0.000 1.127 23 D HN 0.623 nan 8.370 nan 0.000 0.467 24 S N 4.222 119.910 115.700 -0.020 0.000 2.368 24 S HA -0.299 4.171 4.470 0.000 0.000 0.226 24 S C 1.060 175.656 174.600 -0.007 0.000 1.044 24 S CA 0.909 59.100 58.200 -0.015 0.000 1.062 24 S CB -0.332 62.859 63.200 -0.015 0.000 0.931 24 S HN 0.634 nan 8.310 nan 0.000 0.440 25 R N 2.363 122.860 120.500 -0.005 0.000 3.641 25 R HA 0.464 4.804 4.340 0.000 0.000 0.189 25 R C -0.266 176.033 176.300 -0.002 0.000 1.706 25 R CA 0.103 56.201 56.100 -0.002 0.000 1.311 25 R CB -1.221 29.078 30.300 -0.001 0.000 1.330 25 R HN 0.516 nan 8.270 nan 0.000 0.727 26 N N -0.276 118.425 118.700 0.000 0.000 2.853 26 N HA 0.458 5.198 4.740 0.000 0.000 0.258 26 N C -1.114 174.400 175.510 0.006 0.000 1.444 26 N CA -1.008 52.042 53.050 0.001 0.000 0.837 26 N CB 1.594 40.081 38.487 0.001 0.000 1.489 26 N HN 0.408 nan 8.380 nan 0.000 0.529 27 A N 0.449 123.271 122.820 0.004 0.000 2.492 27 A HA 0.046 4.366 4.320 0.000 0.000 0.236 27 A C 1.357 178.956 177.584 0.026 0.000 1.078 27 A CA 0.300 52.343 52.037 0.009 0.000 0.773 27 A CB 0.259 19.261 19.000 0.003 0.000 1.023 27 A HN 0.865 nan 8.150 nan 0.000 0.504 28 R N 0.498 121.017 120.500 0.032 0.000 2.088 28 R HA -0.138 4.202 4.340 0.000 0.000 0.232 28 R C -0.100 176.255 176.300 0.091 0.000 1.136 28 R CA 1.962 58.093 56.100 0.053 0.000 0.926 28 R CB -0.244 30.086 30.300 0.050 0.000 0.837 28 R HN 0.833 nan 8.270 nan 0.000 0.429 29 N N 0.337 119.087 118.700 0.083 0.000 2.994 29 N HA 0.185 4.925 4.740 0.000 0.000 0.306 29 N C -0.270 175.297 175.510 0.095 0.000 1.348 29 N CA 0.212 53.346 53.050 0.141 0.000 1.109 29 N CB 1.251 39.783 38.487 0.075 0.000 1.415 29 N HN 0.344 nan 8.380 nan 0.000 0.529 30 G N -0.513 108.321 108.800 0.056 0.000 3.211 30 G HA2 0.258 4.218 3.960 0.000 0.000 0.167 30 G HA3 0.258 4.218 3.960 0.000 0.000 0.167 30 G C -0.489 174.341 174.900 -0.116 0.000 1.212 30 G CA -0.988 44.092 45.100 -0.033 0.000 0.928 30 G HN 0.239 nan 8.290 nan 0.000 0.607 31 R N 0.688 121.112 120.500 -0.127 0.000 3.908 31 R HA -0.043 4.297 4.340 0.000 0.000 0.299 31 R C -0.483 175.776 176.300 -0.069 0.000 0.624 31 R CA -0.019 55.988 56.100 -0.154 0.000 0.997 31 R CB -1.259 28.995 30.300 -0.076 0.000 0.917 31 R HN 0.307 nan 8.270 nan 0.000 0.339 32 F N 2.092 122.036 119.950 -0.011 0.000 2.440 32 F HA 0.418 4.945 4.527 0.000 0.000 0.328 32 F C 0.648 176.421 175.800 -0.045 0.000 1.070 32 F CA -1.836 56.141 58.000 -0.038 0.000 1.011 32 F CB 0.513 39.495 39.000 -0.030 0.000 1.226 32 F HN 0.085 nan 8.300 nan 0.000 0.491 33 I N 0.028 120.766 120.570 0.280 0.000 2.494 33 I HA 0.078 4.248 4.170 0.000 0.000 0.250 33 I C -0.318 175.915 176.117 0.192 0.000 1.112 33 I CA 0.645 62.027 61.300 0.135 0.000 1.438 33 I CB -0.104 37.832 38.000 -0.107 0.000 1.111 33 I HN 0.779 nan 8.210 nan 0.000 0.431 34 E N 0.748 120.987 120.200 0.064 0.000 2.647 34 E HA 0.208 4.558 4.350 0.000 0.000 0.320 34 E C -0.567 175.899 176.600 -0.223 0.000 0.951 34 E CA -0.795 55.610 56.400 0.008 0.000 0.809 34 E CB 0.636 30.417 29.700 0.135 0.000 1.295 34 E HN -0.051 nan 8.360 nan 0.000 0.407 35 R N 2.497 122.769 120.500 -0.380 0.000 2.584 35 R HA -0.042 4.298 4.340 0.000 0.000 0.315 35 R C -0.251 175.951 176.300 -0.163 0.000 0.863 35 R CA 0.603 56.477 56.100 -0.376 0.000 1.139 35 R CB 0.527 30.666 30.300 -0.268 0.000 0.880 35 R HN 0.633 nan 8.270 nan 0.000 0.413 36 V N 3.346 123.170 119.914 -0.149 0.000 3.604 36 V HA 0.276 4.396 4.120 0.000 0.000 0.277 36 V C 0.758 176.855 176.094 0.004 0.000 1.399 36 V CA 0.985 63.257 62.300 -0.047 0.000 1.034 36 V CB 0.960 32.743 31.823 -0.067 0.000 0.824 36 V HN 0.972 nan 8.190 nan 0.000 0.439 37 G N 0.229 109.036 108.800 0.013 0.000 2.342 37 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 37 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 37 G C -1.797 173.229 174.900 0.210 0.000 1.313 37 G CA -0.236 44.945 45.100 0.134 0.000 0.830 37 G HN 0.354 nan 8.290 nan 0.000 0.506 38 F N -1.491 118.409 119.950 -0.082 0.000 2.722 38 F HA 0.730 5.257 4.527 0.000 0.000 0.336 38 F C -2.091 173.623 175.800 -0.143 0.000 1.216 38 F CA -1.460 56.416 58.000 -0.205 0.000 1.065 38 F CB 1.476 40.338 39.000 -0.230 0.000 1.325 38 F HN 0.493 nan 8.300 nan 0.000 0.524 39 F N 4.510 124.166 119.950 -0.489 0.000 2.420 39 F HA 0.622 5.149 4.527 0.000 0.000 0.342 39 F C -1.055 174.582 175.800 -0.272 0.000 1.113 39 F CA -1.022 56.757 58.000 -0.368 0.000 1.059 39 F CB 1.484 40.399 39.000 -0.142 0.000 1.128 39 F HN 0.678 nan 8.300 nan 0.000 0.475 40 N N 6.767 125.047 118.700 -0.700 0.000 2.504 40 N HA 0.467 5.208 4.740 0.000 0.000 0.280 40 N C -2.634 172.493 175.510 -0.639 0.000 1.052 40 N CA -2.167 50.675 53.050 -0.347 0.000 0.887 40 N CB 2.193 40.866 38.487 0.310 0.000 1.323 40 N HN 0.170 nan 8.380 nan 0.000 0.509 41 P HA 0.167 nan 4.420 nan 0.000 0.258 41 P C 0.148 177.362 177.300 -0.143 0.000 1.403 41 P CA 0.204 63.084 63.100 -0.367 0.000 0.826 41 P CB 0.222 31.828 31.700 -0.157 0.000 1.414 42 I N -1.162 119.338 120.570 -0.117 0.000 4.716 42 I HA 0.395 4.565 4.170 0.000 0.000 0.240 42 I C 1.435 177.530 176.117 -0.037 0.000 1.006 42 I CA 0.018 61.285 61.300 -0.054 0.000 1.875 42 I CB -1.450 36.525 38.000 -0.041 0.000 1.537 42 I HN 0.004 nan 8.210 nan 0.000 0.461 43 A N 1.004 123.809 122.820 -0.025 0.000 5.938 43 A HA -0.227 4.093 4.320 0.000 0.000 0.284 43 A C 0.718 178.298 177.584 -0.005 0.000 1.994 43 A CA 1.499 53.532 52.037 -0.006 0.000 0.717 43 A CB -1.755 17.244 19.000 -0.002 0.000 1.191 43 A HN 0.621 nan 8.150 nan 0.000 0.377 44 S N -0.728 114.974 115.700 0.003 0.000 3.029 44 S HA 0.439 4.910 4.470 0.000 0.000 0.244 44 S C 0.267 174.872 174.600 0.008 0.000 0.814 44 S CA 0.861 59.063 58.200 0.003 0.000 1.148 44 S CB 0.396 63.598 63.200 0.002 0.000 1.253 44 S HN 0.971 nan 8.310 nan 0.000 0.555 45 E N 0.461 120.667 120.200 0.011 0.000 3.760 45 E HA -0.365 3.985 4.350 0.000 0.000 0.317 45 E C 0.917 177.528 176.600 0.018 0.000 0.730 45 E CA 1.817 58.226 56.400 0.014 0.000 1.106 45 E CB -0.859 28.848 29.700 0.012 0.000 1.574 45 E HN 0.625 nan 8.360 nan 0.000 0.451 46 K N 1.112 121.523 120.400 0.018 0.000 2.028 46 K HA 0.075 4.395 4.320 0.000 0.000 0.211 46 K C 1.593 178.210 176.600 0.028 0.000 1.034 46 K CA 0.696 56.995 56.287 0.021 0.000 0.999 46 K CB -0.280 32.230 32.500 0.018 0.000 1.060 46 K HN -0.038 nan 8.250 nan 0.000 0.451 47 E N 1.031 121.252 120.200 0.035 0.000 2.546 47 E HA 0.010 4.360 4.350 0.000 0.000 0.307 47 E C 0.140 176.776 176.600 0.060 0.000 0.688 47 E CA 0.393 56.821 56.400 0.046 0.000 1.855 47 E CB -0.193 29.537 29.700 0.051 0.000 1.494 47 E HN 0.380 nan 8.360 nan 0.000 0.550 48 E N -1.328 118.925 120.200 0.088 0.000 2.250 48 E HA 0.387 4.737 4.350 0.000 0.000 0.269 48 E C 0.031 176.692 176.600 0.100 0.000 1.018 48 E CA -0.012 56.459 56.400 0.119 0.000 0.873 48 E CB 1.473 31.301 29.700 0.214 0.000 1.134 48 E HN 0.391 nan 8.360 nan 0.000 0.403 49 G N 0.993 109.821 108.800 0.046 0.000 2.293 49 G HA2 0.061 4.021 3.960 0.000 0.000 0.180 49 G HA3 0.061 4.021 3.960 0.000 0.000 0.180 49 G C -0.378 174.410 174.900 -0.187 0.000 1.517 49 G CA 0.013 45.104 45.100 -0.015 0.000 0.645 49 G HN 0.463 nan 8.290 nan 0.000 1.119 50 T N 0.973 115.399 114.554 -0.214 0.000 3.170 50 T HA 0.614 4.965 4.350 0.000 0.000 0.315 50 T C -1.437 173.101 174.700 -0.271 0.000 0.967 50 T CA -0.510 61.386 62.100 -0.341 0.000 1.024 50 T CB 2.565 71.480 68.868 0.079 0.000 1.018 50 T HN 0.155 nan 8.240 nan 0.000 0.449 51 R N 2.255 122.499 120.500 -0.426 0.000 2.562 51 R HA 0.690 5.030 4.340 0.000 0.000 0.298 51 R C -0.129 176.292 176.300 0.202 0.000 0.961 51 R CA -1.229 54.969 56.100 0.163 0.000 0.881 51 R CB 1.186 31.849 30.300 0.605 0.000 1.159 51 R HN 0.460 nan 8.270 nan 0.000 0.450 52 L N 1.188 122.487 121.223 0.127 0.000 2.433 52 L HA 0.349 4.689 4.340 0.000 0.000 0.200 52 L C -0.651 176.270 176.870 0.086 0.000 1.059 52 L CA 1.101 55.987 54.840 0.077 0.000 0.835 52 L CB 0.045 42.121 42.059 0.029 0.000 1.076 52 L HN 0.801 nan 8.230 nan 0.000 0.481 53 D N -0.206 120.245 120.400 0.086 0.000 3.335 53 D HA -0.172 4.468 4.640 0.000 0.000 0.254 53 D C 1.193 177.534 176.300 0.068 0.000 1.055 53 D CA 1.000 55.045 54.000 0.075 0.000 0.971 53 D CB -1.474 39.374 40.800 0.079 0.000 0.990 53 D HN 0.346 nan 8.370 nan 0.000 0.423 54 L N -0.487 120.768 121.223 0.055 0.000 1.951 54 L HA -0.255 4.085 4.340 0.000 0.000 0.222 54 L C 1.980 178.886 176.870 0.061 0.000 1.078 54 L CA 2.201 57.069 54.840 0.048 0.000 0.778 54 L CB -0.737 41.343 42.059 0.035 0.000 0.893 54 L HN 0.117 nan 8.230 nan 0.000 0.436 55 D N -1.513 118.922 120.400 0.058 0.000 2.269 55 D HA -0.132 4.508 4.640 0.000 0.000 0.208 55 D C 2.193 178.560 176.300 0.113 0.000 0.963 55 D CA 0.501 54.539 54.000 0.065 0.000 0.864 55 D CB -0.284 40.537 40.800 0.034 0.000 0.936 55 D HN 0.193 nan 8.370 nan 0.000 0.505 56 R N 0.306 120.886 120.500 0.133 0.000 2.062 56 R HA 0.010 4.350 4.340 0.000 0.000 0.231 56 R C 2.161 178.650 176.300 0.315 0.000 1.136 56 R CA 0.345 56.589 56.100 0.240 0.000 0.948 56 R CB -0.728 29.705 30.300 0.222 0.000 0.845 56 R HN 0.237 nan 8.270 nan 0.000 0.430 57 I N 0.955 121.649 120.570 0.206 0.000 2.185 57 I HA -0.271 3.899 4.170 0.000 0.000 0.246 57 I C 1.997 178.212 176.117 0.164 0.000 1.088 57 I CA 1.717 63.116 61.300 0.165 0.000 1.347 57 I CB -0.999 37.046 38.000 0.076 0.000 1.041 57 I HN 0.094 nan 8.210 nan 0.000 0.415 58 A N -1.196 121.705 122.820 0.135 0.000 2.178 58 A HA -0.165 4.155 4.320 0.000 0.000 0.211 58 A C 2.045 179.697 177.584 0.112 0.000 1.157 58 A CA 0.961 53.058 52.037 0.101 0.000 0.780 58 A CB -0.809 18.232 19.000 0.068 0.000 0.828 58 A HN 0.608 nan 8.150 nan 0.000 0.476 59 H N -2.253 116.846 119.070 0.049 0.000 2.428 59 H HA -0.082 4.474 4.556 0.000 0.000 0.296 59 H C 1.504 176.767 175.328 -0.109 0.000 1.062 59 H CA 1.734 57.749 56.048 -0.055 0.000 1.350 59 H CB -0.243 29.452 29.762 -0.112 0.000 1.403 59 H HN 0.592 nan 8.280 nan 0.000 0.533 60 W N -0.016 121.086 121.300 -0.331 0.000 2.501 60 W HA 0.038 4.698 4.660 0.000 0.000 0.309 60 W C 2.598 179.021 176.519 -0.160 0.000 1.165 60 W CA 1.088 58.240 57.345 -0.321 0.000 1.381 60 W CB -0.650 28.693 29.460 -0.194 0.000 1.142 60 W HN -0.055 nan 8.180 nan 0.000 0.509 61 V N 0.966 120.978 119.914 0.163 0.000 2.250 61 V HA -0.292 3.828 4.120 0.000 0.000 0.253 61 V C 1.853 177.971 176.094 0.039 0.000 1.065 61 V CA 2.016 64.363 62.300 0.080 0.000 1.039 61 V CB -1.824 30.034 31.823 0.058 0.000 0.647 61 V HN 0.349 nan 8.190 nan 0.000 0.446 62 G N -0.568 108.244 108.800 0.020 0.000 3.263 62 G HA2 0.234 4.194 3.960 0.000 0.000 0.246 62 G HA3 0.234 4.194 3.960 0.000 0.000 0.246 62 G C 0.419 175.291 174.900 -0.047 0.000 0.982 62 G CA 0.361 45.459 45.100 -0.003 0.000 1.897 62 G HN 0.620 nan 8.290 nan 0.000 0.624 63 Q N -0.239 119.540 119.800 -0.036 0.000 2.438 63 Q HA 0.215 4.555 4.340 0.000 0.000 0.187 63 Q C 0.291 176.296 176.000 0.007 0.000 0.568 63 Q CA 0.138 55.907 55.803 -0.056 0.000 1.053 63 Q CB -0.516 28.109 28.738 -0.189 0.000 1.426 63 Q HN 1.060 nan 8.270 nan 0.000 0.328 64 G N 0.627 109.442 108.800 0.025 0.000 2.547 64 G HA2 0.118 4.078 3.960 0.000 0.000 0.226 64 G HA3 0.118 4.078 3.960 0.000 0.000 0.226 64 G C -0.366 174.577 174.900 0.072 0.000 0.871 64 G CA 0.297 45.422 45.100 0.040 0.000 1.142 64 G HN 1.003 nan 8.290 nan 0.000 0.362 65 A N 1.737 124.593 122.820 0.060 0.000 2.547 65 A HA 0.799 5.119 4.320 0.000 0.000 0.300 65 A C 0.078 177.675 177.584 0.021 0.000 1.061 65 A CA 0.299 52.370 52.037 0.057 0.000 0.808 65 A CB 0.779 19.851 19.000 0.120 0.000 1.304 65 A HN 1.365 nan 8.150 nan 0.000 0.393 66 T N 2.043 116.595 114.554 -0.003 0.000 2.926 66 T HA 0.419 4.769 4.350 0.000 0.000 0.307 66 T C 0.226 174.907 174.700 -0.031 0.000 1.059 66 T CA 0.655 62.745 62.100 -0.017 0.000 1.122 66 T CB 0.267 69.120 68.868 -0.024 0.000 0.972 66 T HN 0.583 nan 8.240 nan 0.000 0.545 67 I N 1.897 122.447 120.570 -0.033 0.000 2.441 67 I HA 0.405 4.575 4.170 0.000 0.000 0.295 67 I C 0.259 176.340 176.117 -0.059 0.000 0.994 67 I CA -0.496 60.776 61.300 -0.048 0.000 1.144 67 I CB 1.591 39.567 38.000 -0.041 0.000 1.314 67 I HN 0.555 nan 8.210 nan 0.000 0.445 68 S N 4.092 119.745 115.700 -0.077 0.000 2.545 68 S HA 0.087 4.557 4.470 0.000 0.000 0.275 68 S C 0.855 175.396 174.600 -0.099 0.000 1.299 68 S CA -0.372 57.777 58.200 -0.085 0.000 1.048 68 S CB 0.811 63.952 63.200 -0.098 0.000 0.938 68 S HN 0.734 nan 8.310 nan 0.000 0.496 69 D N 4.443 124.790 120.400 -0.089 0.000 2.218 69 D HA -0.162 4.478 4.640 0.000 0.000 0.204 69 D C 1.693 177.917 176.300 -0.127 0.000 0.976 69 D CA 0.860 54.805 54.000 -0.092 0.000 0.853 69 D CB -0.202 40.556 40.800 -0.071 0.000 0.939 69 D HN 0.542 nan 8.370 nan 0.000 0.481 70 R N 1.035 121.441 120.500 -0.156 0.000 2.075 70 R HA -0.075 4.265 4.340 0.000 0.000 0.232 70 R C 2.274 178.400 176.300 -0.291 0.000 1.126 70 R CA 1.674 57.639 56.100 -0.224 0.000 0.963 70 R CB -0.738 29.408 30.300 -0.257 0.000 0.858 70 R HN 0.273 nan 8.270 nan 0.000 0.435 71 V N -1.343 118.418 119.914 -0.255 0.000 2.323 71 V HA 0.036 4.156 4.120 0.000 0.000 0.244 71 V C 2.135 178.111 176.094 -0.196 0.000 1.041 71 V CA 1.573 63.718 62.300 -0.257 0.000 1.025 71 V CB -1.278 30.431 31.823 -0.190 0.000 0.656 71 V HN 0.316 nan 8.190 nan 0.000 0.451 72 A N 1.304 124.038 122.820 -0.144 0.000 1.859 72 A HA -0.068 4.252 4.320 0.000 0.000 0.217 72 A C 2.419 179.934 177.584 -0.114 0.000 1.198 72 A CA 2.858 54.831 52.037 -0.106 0.000 0.629 72 A CB -1.443 17.508 19.000 -0.082 0.000 0.830 72 A HN 1.273 nan 8.150 nan 0.000 0.446 73 A N -1.249 121.494 122.820 -0.128 0.000 2.264 73 A HA 0.297 4.617 4.320 0.000 0.000 0.207 73 A C 1.811 179.293 177.584 -0.169 0.000 1.196 73 A CA 0.841 52.803 52.037 -0.125 0.000 0.778 73 A CB -0.472 18.459 19.000 -0.114 0.000 0.779 73 A HN 0.499 nan 8.150 nan 0.000 0.483 74 L N -1.361 119.731 121.223 -0.219 0.000 2.316 74 L HA 0.073 4.414 4.340 0.000 0.000 0.207 74 L C 2.154 178.922 176.870 -0.171 0.000 1.070 74 L CA 0.510 55.182 54.840 -0.279 0.000 0.820 74 L CB -0.266 41.526 42.059 -0.444 0.000 0.992 74 L HN 0.387 nan 8.230 nan 0.000 0.466 75 I N -0.510 119.981 120.570 -0.132 0.000 2.163 75 I HA -0.239 3.931 4.170 0.000 0.000 0.240 75 I C 2.519 178.600 176.117 -0.061 0.000 1.081 75 I CA 0.857 62.110 61.300 -0.079 0.000 1.353 75 I CB -0.448 37.514 38.000 -0.062 0.000 1.054 75 I HN 0.123 nan 8.210 nan 0.000 0.407 76 K N 1.166 121.527 120.400 -0.064 0.000 2.148 76 K HA -0.264 4.056 4.320 0.000 0.000 0.213 76 K C 1.717 178.291 176.600 -0.043 0.000 1.050 76 K CA 1.985 58.242 56.287 -0.050 0.000 0.932 76 K CB -0.337 32.129 32.500 -0.056 0.000 0.717 76 K HN 0.519 nan 8.250 nan 0.000 0.462 77 E N -0.127 120.040 120.200 -0.055 0.000 2.474 77 E HA 0.011 4.361 4.350 0.000 0.000 0.195 77 E C 0.448 177.032 176.600 -0.027 0.000 1.039 77 E CA -0.160 56.217 56.400 -0.039 0.000 0.881 77 E CB 0.558 30.232 29.700 -0.043 0.000 0.970 77 E HN -0.073 nan 8.360 nan 0.000 0.486 78 V N 2.678 122.571 119.914 -0.034 0.000 3.297 78 V HA -0.061 4.059 4.120 0.000 0.000 0.357 78 V C 0.744 176.834 176.094 -0.007 0.000 1.238 78 V CA 0.351 62.641 62.300 -0.018 0.000 1.454 78 V CB -1.528 30.282 31.823 -0.022 0.000 1.159 78 V HN 0.386 nan 8.190 nan 0.000 0.435 79 N N 0.385 119.081 118.700 -0.006 0.000 2.889 79 N HA -0.255 4.485 4.740 0.000 0.000 0.234 79 N C 0.639 176.147 175.510 -0.004 0.000 0.915 79 N CA 1.715 54.764 53.050 -0.002 0.000 1.025 79 N CB -0.535 37.955 38.487 0.004 0.000 1.073 79 N HN 0.686 nan 8.380 nan 0.000 0.613 80 K N 0.000 120.395 120.400 -0.008 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 80 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543