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 3cqz_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS XXXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKXX XXVYYSFGGL LMRLEXXXXX XXXXXXENAY LLIRR 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 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 N N 0.084 118.823 118.700 0.066 0.000 3.355 3 N HA 0.464 5.204 4.740 0.000 0.000 0.238 3 N C -1.524 174.030 175.510 0.073 0.000 1.466 3 N CA -0.420 52.667 53.050 0.061 0.000 0.882 3 N CB 1.309 39.833 38.487 0.061 0.000 1.406 3 N HN 0.272 nan 8.380 nan 0.000 0.500 4 T N 1.968 116.564 114.554 0.070 0.000 2.775 4 T HA 0.145 4.495 4.350 0.000 0.000 0.287 4 T C 1.429 176.193 174.700 0.107 0.000 0.909 4 T CA -0.197 61.953 62.100 0.083 0.000 1.081 4 T CB -0.005 68.906 68.868 0.073 0.000 0.891 4 T HN 0.307 nan 8.240 nan 0.000 0.544 5 L N 2.785 124.092 121.223 0.141 0.000 2.141 5 L HA 0.223 4.563 4.340 0.000 0.000 0.209 5 L C 0.346 177.379 176.870 0.272 0.000 1.094 5 L CA 1.723 56.674 54.840 0.184 0.000 0.763 5 L CB -0.119 42.054 42.059 0.191 0.000 0.908 5 L HN 0.597 nan 8.230 nan 0.000 0.437 6 F N -1.357 118.628 119.950 0.059 0.000 2.678 6 F HA 0.362 4.889 4.527 0.000 0.000 0.308 6 F C -1.744 174.099 175.800 0.071 0.000 1.118 6 F CA -1.152 56.887 58.000 0.065 0.000 0.959 6 F CB 1.491 40.529 39.000 0.063 0.000 1.305 6 F HN -0.243 nan 8.300 nan 0.000 0.443 7 D N 3.227 123.102 120.400 -0.874 0.000 2.548 7 D HA 0.350 4.990 4.640 0.000 0.000 0.214 7 D C -1.829 174.111 176.300 -0.601 0.000 1.345 7 D CA 0.078 53.795 54.000 -0.470 0.000 0.945 7 D CB 1.528 42.203 40.800 -0.208 0.000 1.499 7 D HN 0.651 nan 8.370 nan 0.000 0.579 8 D N 0.890 121.125 120.400 -0.276 0.000 2.825 8 D HA 0.582 5.222 4.640 0.000 0.000 0.327 8 D C -1.289 175.058 176.300 0.078 0.000 1.277 8 D CA -0.410 53.513 54.000 -0.129 0.000 0.950 8 D CB 1.446 42.132 40.800 -0.189 0.000 1.438 8 D HN 0.229 nan 8.370 nan 0.000 0.526 9 I N 1.076 121.571 120.570 -0.126 0.000 2.499 9 I HA 0.511 4.681 4.170 0.000 0.000 0.288 9 I C -1.185 174.791 176.117 -0.234 0.000 1.048 9 I CA -0.701 60.596 61.300 -0.007 0.000 1.062 9 I CB 1.494 39.482 38.000 -0.019 0.000 1.238 9 I HN 0.170 nan 8.210 nan 0.000 0.426 10 F N 3.669 123.649 119.950 0.050 0.000 2.578 10 F HA 0.519 5.046 4.527 0.000 0.000 0.311 10 F C 0.030 175.856 175.800 0.044 0.000 1.094 10 F CA -1.022 57.007 58.000 0.047 0.000 0.923 10 F CB 1.654 40.687 39.000 0.054 0.000 1.230 10 F HN 0.449 nan 8.300 nan 0.000 0.450 11 Q N 1.051 120.967 119.800 0.194 0.000 2.404 11 Q HA -0.073 4.267 4.340 0.000 0.000 0.299 11 Q C -1.620 174.477 176.000 0.161 0.000 1.407 11 Q CA -0.007 55.883 55.803 0.144 0.000 0.722 11 Q CB -1.350 27.436 28.738 0.080 0.000 1.079 11 Q HN 0.486 nan 8.270 nan 0.000 0.366 12 V N 1.100 121.087 119.914 0.121 0.000 2.924 12 V HA 0.442 4.562 4.120 0.000 0.000 0.305 12 V C 1.362 177.494 176.094 0.064 0.000 1.073 12 V CA 0.966 63.318 62.300 0.087 0.000 1.098 12 V CB 1.593 33.451 31.823 0.059 0.000 1.000 12 V HN 0.805 nan 8.190 nan 0.000 0.484 13 S N 0.580 116.312 115.700 0.053 0.000 2.817 13 S HA 0.390 4.860 4.470 0.000 0.000 0.262 13 S C -0.130 174.487 174.600 0.030 0.000 1.051 13 S CA -0.293 57.931 58.200 0.040 0.000 1.185 13 S CB 0.381 63.608 63.200 0.046 0.000 1.152 13 S HN 0.719 nan 8.310 nan 0.000 0.653 14 E N 0.295 120.511 120.200 0.027 0.000 2.597 14 E HA 0.420 4.770 4.350 0.000 0.000 0.310 14 E C -2.033 174.577 176.600 0.017 0.000 0.970 14 E CA -0.276 56.136 56.400 0.020 0.000 0.819 14 E CB 1.961 31.674 29.700 0.022 0.000 1.267 14 E HN 0.085 nan 8.360 nan 0.000 0.411 15 V N 4.009 123.931 119.914 0.013 0.000 2.277 15 V HA 0.318 4.438 4.120 0.000 0.000 0.269 15 V C -0.543 175.562 176.094 0.018 0.000 1.036 15 V CA -0.647 61.660 62.300 0.011 0.000 0.821 15 V CB 1.091 32.915 31.823 0.002 0.000 1.052 15 V HN 0.615 nan 8.190 nan 0.000 0.462 16 D N 7.362 127.778 120.400 0.027 0.000 2.280 16 D HA 0.363 5.003 4.640 0.000 0.000 0.243 16 D C -1.447 174.888 176.300 0.057 0.000 1.129 16 D CA -2.008 52.014 54.000 0.037 0.000 0.848 16 D CB 2.143 42.967 40.800 0.041 0.000 1.107 16 D HN 0.241 nan 8.370 nan 0.000 0.471 17 P HA 0.161 nan 4.420 nan 0.000 0.255 17 P C 0.928 178.300 177.300 0.119 0.000 1.248 17 P CA 0.077 63.231 63.100 0.090 0.000 0.807 17 P CB 0.189 31.922 31.700 0.055 0.000 1.150 18 G N 2.217 111.059 108.800 0.070 0.000 2.661 18 G HA2 -0.338 3.622 3.960 0.000 0.000 0.327 18 G HA3 -0.338 3.622 3.960 0.000 0.000 0.327 18 G C 0.288 175.095 174.900 -0.156 0.000 1.320 18 G CA 0.147 45.227 45.100 -0.032 0.000 0.997 18 G HN 0.392 nan 8.290 nan 0.000 0.543 19 R N 0.117 120.355 120.500 -0.436 0.000 3.135 19 R HA 0.506 4.846 4.340 0.000 0.000 0.343 19 R C -0.752 175.263 176.300 -0.475 0.000 1.227 19 R CA -0.130 55.745 56.100 -0.375 0.000 1.227 19 R CB 0.100 30.206 30.300 -0.323 0.000 1.436 19 R HN 0.453 nan 8.270 nan 0.000 0.595 20 Y N -1.758 118.546 120.300 0.008 0.000 2.662 20 Y HA 0.387 4.937 4.550 0.000 0.000 0.335 20 Y C 1.039 176.944 175.900 0.008 0.000 1.066 20 Y CA -1.093 57.012 58.100 0.009 0.000 1.116 20 Y CB 1.532 39.999 38.460 0.013 0.000 1.308 20 Y HN -0.007 nan 8.280 nan 0.000 0.502 21 N N -0.398 118.427 118.700 0.208 0.000 2.360 21 N HA 0.090 4.830 4.740 0.000 0.000 0.211 21 N C 0.394 175.952 175.510 0.080 0.000 1.147 21 N CA 0.313 53.427 53.050 0.107 0.000 0.866 21 N CB 0.649 39.183 38.487 0.079 0.000 1.206 21 N HN 0.558 nan 8.380 nan 0.000 0.478 22 K N 0.536 120.982 120.400 0.077 0.000 2.380 22 K HA 0.285 4.605 4.320 0.000 0.000 0.198 22 K C -0.071 176.542 176.600 0.022 0.000 1.070 22 K CA 0.208 56.520 56.287 0.041 0.000 1.040 22 K CB 1.810 34.327 32.500 0.028 0.000 0.903 22 K HN -0.155 nan 8.250 nan 0.000 0.549 23 V N 1.237 121.156 119.914 0.010 0.000 2.555 23 V HA 0.313 4.433 4.120 0.000 0.000 0.302 23 V C -0.580 175.530 176.094 0.026 0.000 1.038 23 V CA -0.945 61.324 62.300 -0.052 0.000 0.887 23 V CB 1.808 33.467 31.823 -0.274 0.000 0.991 23 V HN 0.132 nan 8.190 nan 0.000 0.434 24 C N 3.875 123.184 119.300 0.014 0.000 2.626 24 C HA 0.580 5.040 4.460 0.000 0.000 0.310 24 C C 0.141 175.147 174.990 0.026 0.000 1.191 24 C CA -0.895 58.149 59.018 0.044 0.000 1.517 24 C CB 1.955 29.711 27.740 0.027 0.000 2.102 24 C HN 0.946 nan 8.230 nan 0.000 0.479 25 R N 2.286 122.817 120.500 0.052 0.000 2.198 25 R HA 0.627 4.967 4.340 0.000 0.000 0.339 25 R C -1.211 175.101 176.300 0.021 0.000 1.020 25 R CA -0.329 55.795 56.100 0.039 0.000 0.864 25 R CB 0.306 30.646 30.300 0.068 0.000 1.105 25 R HN 0.647 nan 8.270 nan 0.000 0.463 26 I N 3.025 123.594 120.570 -0.001 0.000 2.385 26 I HA 0.159 4.329 4.170 0.000 0.000 0.294 26 I C -0.014 176.100 176.117 -0.006 0.000 0.988 26 I CA -0.098 61.197 61.300 -0.007 0.000 1.265 26 I CB 1.677 39.661 38.000 -0.027 0.000 1.388 26 I HN 0.405 nan 8.210 nan 0.000 0.480 27 E N 5.700 125.907 120.200 0.011 0.000 2.114 27 E HA 0.661 5.011 4.350 0.000 0.000 0.266 27 E C -0.821 175.808 176.600 0.048 0.000 0.896 27 E CA -0.365 56.049 56.400 0.023 0.000 0.750 27 E CB 1.867 31.584 29.700 0.028 0.000 1.121 27 E HN 0.654 nan 8.360 nan 0.000 0.413 28 A N 2.036 124.899 122.820 0.072 0.000 2.464 28 A HA 0.986 5.306 4.320 0.000 0.000 0.268 28 A C -1.038 176.704 177.584 0.264 0.000 1.244 28 A CA -0.170 51.972 52.037 0.174 0.000 0.871 28 A CB 1.619 20.736 19.000 0.193 0.000 1.400 28 A HN 0.565 nan 8.150 nan 0.000 0.455 29 A N -0.959 122.086 122.820 0.374 0.000 2.605 29 A HA 0.656 4.976 4.320 0.000 0.000 0.294 29 A C -0.273 177.291 177.584 -0.033 0.000 1.062 29 A CA 0.216 52.375 52.037 0.203 0.000 0.682 29 A CB 0.535 19.591 19.000 0.092 0.000 1.278 29 A HN 1.671 nan 8.150 nan 0.000 0.410 30 S N -0.538 115.036 115.700 -0.210 0.000 2.576 30 S HA 0.399 4.869 4.470 0.000 0.000 0.276 30 S C 0.907 175.360 174.600 -0.244 0.000 1.339 30 S CA 0.623 58.556 58.200 -0.444 0.000 1.039 30 S CB 0.464 63.483 63.200 -0.301 0.000 0.902 30 S HN 0.733 nan 8.310 nan 0.000 0.516 31 T N 3.671 118.070 114.554 -0.259 0.000 3.122 31 T HA 0.157 4.507 4.350 0.000 0.000 0.250 31 T C 0.929 175.562 174.700 -0.112 0.000 1.067 31 T CA 0.305 62.324 62.100 -0.136 0.000 0.966 31 T CB 0.057 68.862 68.868 -0.104 0.000 1.002 31 T HN 0.692 nan 8.240 nan 0.000 0.542 32 T N 0.323 114.796 114.554 -0.135 0.000 3.447 32 T HA 0.181 4.531 4.350 0.000 0.000 0.218 32 T C 0.121 174.779 174.700 -0.071 0.000 0.972 32 T CA -0.300 61.744 62.100 -0.093 0.000 1.264 32 T CB 0.086 68.897 68.868 -0.096 0.000 1.284 32 T HN 0.013 nan 8.240 nan 0.000 0.361 33 Q N 3.025 122.782 119.800 -0.073 0.000 2.323 33 Q HA 0.169 4.509 4.340 0.000 0.000 0.257 33 Q C 0.795 176.776 176.000 -0.031 0.000 1.022 33 Q CA -0.268 55.512 55.803 -0.038 0.000 0.919 33 Q CB 0.639 29.368 28.738 -0.015 0.000 1.220 33 Q HN 0.462 nan 8.270 nan 0.000 0.427 34 D N 2.481 122.870 120.400 -0.019 0.000 2.191 34 D HA -0.291 4.349 4.640 0.000 0.000 0.190 34 D C -0.252 176.049 176.300 0.002 0.000 1.007 34 D CA 1.527 55.521 54.000 -0.008 0.000 0.865 34 D CB 0.119 40.917 40.800 -0.003 0.000 0.929 34 D HN 0.501 nan 8.370 nan 0.000 0.447 35 Q N -0.742 119.063 119.800 0.009 0.000 2.241 35 Q HA 0.468 4.808 4.340 0.000 0.000 0.254 35 Q C -0.491 175.528 176.000 0.033 0.000 0.917 35 Q CA -0.387 55.429 55.803 0.022 0.000 0.919 35 Q CB 2.220 30.973 28.738 0.024 0.000 1.237 35 Q HN 0.488 nan 8.270 nan 0.000 0.434 36 C N 2.335 121.666 119.300 0.052 0.000 3.179 36 C HA -0.007 4.453 4.460 0.000 0.000 0.341 36 C C -1.336 173.738 174.990 0.140 0.000 0.914 36 C CA -0.655 58.416 59.018 0.089 0.000 2.755 36 C CB -1.024 26.773 27.740 0.095 0.000 1.727 36 C HN 0.932 nan 8.230 nan 0.000 0.452 37 K N 2.288 122.774 120.400 0.144 0.000 2.288 37 K HA 0.906 5.226 4.320 0.000 0.000 0.234 37 K C -0.879 175.837 176.600 0.193 0.000 1.037 37 K CA -0.888 55.506 56.287 0.178 0.000 0.914 37 K CB 1.649 34.201 32.500 0.087 0.000 1.197 37 K HN 0.577 nan 8.250 nan 0.000 0.471 38 L N 0.657 121.953 121.223 0.123 0.000 2.596 38 L HA 0.267 4.607 4.340 0.000 0.000 0.265 38 L C -1.385 175.440 176.870 -0.076 0.000 0.962 38 L CA 0.033 54.836 54.840 -0.062 0.000 0.891 38 L CB 1.827 43.669 42.059 -0.360 0.000 1.248 38 L HN 0.496 nan 8.230 nan 0.000 0.410 39 T N 5.295 119.798 114.554 -0.085 0.000 2.837 39 T HA 0.796 5.146 4.350 0.000 0.000 0.285 39 T C -1.091 173.565 174.700 -0.073 0.000 0.984 39 T CA -0.283 61.778 62.100 -0.065 0.000 1.049 39 T CB 1.350 70.190 68.868 -0.047 0.000 0.947 39 T HN 0.546 nan 8.240 nan 0.000 0.472 40 L N 2.586 123.780 121.223 -0.049 0.000 2.592 40 L HA 0.508 4.848 4.340 0.000 0.000 0.258 40 L C -1.982 174.881 176.870 -0.013 0.000 0.926 40 L CA -0.611 54.209 54.840 -0.033 0.000 0.885 40 L CB 2.197 44.195 42.059 -0.102 0.000 1.380 40 L HN 0.402 nan 8.230 nan 0.000 0.415 41 D N 4.947 125.362 120.400 0.025 0.000 2.225 41 D HA 0.674 5.314 4.640 0.000 0.000 0.248 41 D C -0.466 175.834 176.300 -0.000 0.000 1.096 41 D CA 0.554 54.563 54.000 0.015 0.000 0.863 41 D CB 1.642 42.459 40.800 0.029 0.000 1.156 41 D HN 0.494 nan 8.370 nan 0.000 0.450 42 I N 1.477 122.030 120.570 -0.028 0.000 2.730 42 I HA 0.166 4.336 4.170 0.000 0.000 0.298 42 I C 0.190 176.307 176.117 0.001 0.000 1.089 42 I CA -0.987 60.276 61.300 -0.061 0.000 1.041 42 I CB 1.910 39.753 38.000 -0.261 0.000 1.235 42 I HN 0.110 nan 8.210 nan 0.000 0.423 43 N N 4.314 123.092 118.700 0.131 0.000 2.434 43 N HA -0.002 4.738 4.740 0.000 0.000 0.273 43 N C 0.614 176.166 175.510 0.070 0.000 1.210 43 N CA 0.378 53.501 53.050 0.123 0.000 0.992 43 N CB 1.100 39.721 38.487 0.223 0.000 1.355 43 N HN 0.517 nan 8.380 nan 0.000 0.495 44 V N 3.218 123.144 119.914 0.020 0.000 3.444 44 V HA -0.082 4.038 4.120 0.000 0.000 0.271 44 V C 1.920 178.019 176.094 0.008 0.000 1.188 44 V CA 1.302 63.599 62.300 -0.004 0.000 1.168 44 V CB -0.391 31.425 31.823 -0.012 0.000 0.810 44 V HN 0.651 nan 8.190 nan 0.000 0.500 45 E N -0.622 119.602 120.200 0.041 0.000 2.086 45 E HA -0.040 4.310 4.350 0.000 0.000 0.190 45 E C 1.972 178.611 176.600 0.065 0.000 0.975 45 E CA 0.713 57.138 56.400 0.041 0.000 0.813 45 E CB 0.064 29.791 29.700 0.045 0.000 0.768 45 E HN 0.611 nan 8.360 nan 0.000 0.457 46 L N -0.424 120.874 121.223 0.125 0.000 2.416 46 L HA 0.161 4.501 4.340 0.000 0.000 0.216 46 L C 0.329 177.366 176.870 0.279 0.000 1.098 46 L CA 0.101 55.053 54.840 0.187 0.000 0.840 46 L CB 0.482 42.682 42.059 0.234 0.000 0.981 46 L HN 0.090 nan 8.230 nan 0.000 0.462 47 F N 2.227 122.192 119.950 0.024 0.000 2.971 47 F HA 0.419 4.946 4.527 0.000 0.000 0.373 47 F C -2.533 173.195 175.800 -0.119 0.000 1.288 47 F CA -2.312 55.651 58.000 -0.062 0.000 1.204 47 F CB 0.884 39.770 39.000 -0.190 0.000 1.852 47 F HN -0.234 nan 8.300 nan 0.000 0.624 48 P HA 0.128 nan 4.420 nan 0.000 0.267 48 P C -0.921 176.125 177.300 -0.424 0.000 1.200 48 P CA 0.179 63.114 63.100 -0.275 0.000 0.772 48 P CB 1.811 33.393 31.700 -0.196 0.000 0.855 49 V N 2.059 121.836 119.914 -0.228 0.000 2.569 49 V HA 0.369 4.489 4.120 0.000 0.000 0.301 49 V C 0.976 177.012 176.094 -0.095 0.000 1.044 49 V CA -0.210 61.987 62.300 -0.171 0.000 0.874 49 V CB 1.401 33.184 31.823 -0.066 0.000 1.002 49 V HN 0.680 nan 8.190 nan 0.000 0.424 50 A N 3.933 126.703 122.820 -0.083 0.000 1.850 50 A HA 0.610 4.930 4.320 0.000 0.000 0.212 50 A C 1.537 179.106 177.584 -0.025 0.000 1.208 50 A CA 1.712 53.718 52.037 -0.052 0.000 0.609 50 A CB -0.015 18.954 19.000 -0.052 0.000 0.860 50 A HN 1.867 nan 8.150 nan 0.000 0.448 51 A N -3.988 118.825 122.820 -0.012 0.000 2.412 51 A HA 0.241 4.561 4.320 0.000 0.000 0.218 51 A C 0.693 178.286 177.584 0.015 0.000 2.874 51 A CA 0.998 53.037 52.037 0.003 0.000 1.545 51 A CB -0.362 18.639 19.000 0.001 0.000 0.293 51 A HN 0.517 nan 8.150 nan 0.000 0.533 52 Q N -0.602 119.207 119.800 0.015 0.000 1.682 52 Q HA 0.266 4.606 4.340 0.000 0.000 0.162 52 Q C -0.751 175.263 176.000 0.024 0.000 0.798 52 Q CA 0.920 56.737 55.803 0.023 0.000 0.797 52 Q CB 0.320 29.067 28.738 0.016 0.000 1.232 52 Q HN 0.396 nan 8.270 nan 0.000 0.369 53 D N -0.289 120.125 120.400 0.023 0.000 2.846 53 D HA -0.113 4.527 4.640 0.000 0.000 0.231 53 D C -1.015 175.322 176.300 0.063 0.000 1.102 53 D CA 1.126 55.143 54.000 0.029 0.000 0.744 53 D CB -0.940 39.866 40.800 0.011 0.000 1.092 53 D HN 0.411 nan 8.370 nan 0.000 0.437 54 S N -0.043 115.699 115.700 0.069 0.000 2.548 54 S HA 0.611 5.081 4.470 0.000 0.000 0.277 54 S C 0.002 174.675 174.600 0.123 0.000 1.315 54 S CA -0.775 57.486 58.200 0.102 0.000 1.050 54 S CB 1.559 64.806 63.200 0.078 0.000 0.918 54 S HN 0.469 nan 8.310 nan 0.000 0.497 55 L N -0.584 120.742 121.223 0.172 0.000 2.422 55 L HA 0.766 5.106 4.340 0.000 0.000 0.264 55 L C -0.078 176.924 176.870 0.221 0.000 0.984 55 L CA -0.997 53.953 54.840 0.184 0.000 0.819 55 L CB 1.358 43.537 42.059 0.200 0.000 1.330 55 L HN 0.691 nan 8.230 nan 0.000 0.410 56 T N -0.099 114.568 114.554 0.189 0.000 2.737 56 T HA 0.675 5.025 4.350 0.000 0.000 0.296 56 T C -0.031 174.804 174.700 0.225 0.000 0.922 56 T CA -0.530 61.694 62.100 0.208 0.000 1.079 56 T CB 0.669 69.622 68.868 0.141 0.000 0.892 56 T HN 0.500 nan 8.240 nan 0.000 0.514 57 V N 4.485 124.564 119.914 0.276 0.000 2.435 57 V HA 0.538 4.658 4.120 0.000 0.000 0.290 57 V C 0.391 176.620 176.094 0.225 0.000 1.030 57 V CA -0.693 61.715 62.300 0.180 0.000 0.881 57 V CB 1.672 33.510 31.823 0.025 0.000 0.983 57 V HN 1.105 nan 8.190 nan 0.000 0.445 58 T N 5.944 120.566 114.554 0.114 0.000 2.824 58 T HA 0.689 5.039 4.350 0.000 0.000 0.282 58 T C -0.406 174.324 174.700 0.050 0.000 0.993 58 T CA -0.236 61.929 62.100 0.108 0.000 0.967 58 T CB 1.348 70.222 68.868 0.009 0.000 0.960 58 T HN 0.371 nan 8.240 nan 0.000 0.441 59 I N 2.361 123.038 120.570 0.177 0.000 2.460 59 I HA 0.802 4.972 4.170 0.000 0.000 0.298 59 I C 0.397 176.576 176.117 0.103 0.000 0.989 59 I CA -0.524 60.812 61.300 0.061 0.000 1.173 59 I CB 1.558 39.545 38.000 -0.022 0.000 1.338 59 I HN 0.829 nan 8.210 nan 0.000 0.456 60 A N 3.746 126.623 122.820 0.096 0.000 3.136 60 A HA 0.946 5.266 4.320 0.000 0.000 0.299 60 A C -0.675 177.024 177.584 0.193 0.000 1.197 60 A CA -0.413 51.694 52.037 0.115 0.000 0.640 60 A CB 1.840 20.863 19.000 0.038 0.000 1.440 60 A HN 0.592 nan 8.150 nan 0.000 0.614 77 R N 0.867 121.410 120.500 0.071 0.000 1.659 77 R HA -0.053 4.287 4.340 0.000 0.000 0.307 77 R C 0.168 176.505 176.300 0.063 0.000 0.311 77 R CA 1.194 57.332 56.100 0.063 0.000 1.595 77 R CB -1.216 29.122 30.300 0.063 0.000 1.643 77 R HN 0.746 nan 8.270 nan 0.000 0.302 78 S N -1.885 113.868 115.700 0.088 0.000 3.860 78 S HA 0.286 4.756 4.470 0.000 0.000 0.270 78 S C -2.279 172.462 174.600 0.235 0.000 1.162 78 S CA 0.157 58.425 58.200 0.114 0.000 1.725 78 S CB 0.028 63.273 63.200 0.076 0.000 1.541 78 S HN 0.285 nan 8.310 nan 0.000 0.281 79 W N 2.205 123.486 121.300 -0.032 0.000 4.071 79 W HA 0.547 5.207 4.660 -0.000 0.000 0.274 79 W C -2.364 174.140 176.519 -0.024 0.000 1.278 79 W CA -0.284 57.039 57.345 -0.037 0.000 1.258 79 W CB 1.178 30.607 29.460 -0.051 0.000 1.236 79 W HN 0.751 nan 8.180 nan 0.000 0.530 80 R N 4.783 124.658 120.500 -1.041 0.000 2.513 80 R HA 0.446 4.786 4.340 0.000 0.000 0.301 80 R C -2.193 173.308 176.300 -1.331 0.000 0.968 80 R CA -1.503 54.076 56.100 -0.869 0.000 0.872 80 R CB 2.143 32.151 30.300 -0.487 0.000 1.177 80 R HN 0.040 nan 8.270 nan 0.000 0.444 81 P HA 0.017 nan 4.420 nan 0.000 0.270 81 P C -2.421 174.671 177.300 -0.348 0.000 1.227 81 P CA -0.885 61.970 63.100 -0.408 0.000 0.788 81 P CB 0.012 31.645 31.700 -0.112 0.000 0.926 82 P HA 0.067 nan 4.420 nan 0.000 0.275 82 P C -0.342 176.913 177.300 -0.076 0.000 1.228 82 P CA 0.302 63.336 63.100 -0.110 0.000 0.786 82 P CB 0.403 32.084 31.700 -0.031 0.000 0.927 83 Q N -0.308 119.451 119.800 -0.068 0.000 0.669 83 Q HA -0.033 4.307 4.340 0.000 0.000 0.266 83 Q C -0.184 175.793 176.000 -0.039 0.000 1.080 83 Q CA 1.283 57.046 55.803 -0.066 0.000 0.502 83 Q CB -2.282 26.396 28.738 -0.100 0.000 5.085 83 Q HN 1.105 nan 8.270 nan 0.000 0.333 84 A N -1.170 121.629 122.820 -0.035 0.000 2.438 84 A HA 0.261 4.581 4.320 0.000 0.000 0.686 84 A C 1.430 179.003 177.584 -0.018 0.000 0.140 84 A CA 1.761 53.786 52.037 -0.020 0.000 0.026 84 A CB -1.725 17.270 19.000 -0.008 0.000 3.973 84 A HN 2.407 nan 8.150 nan 0.000 0.548 85 G N 0.369 109.161 108.800 -0.013 0.000 3.575 85 G HA2 -0.389 3.571 3.960 0.000 0.000 0.292 85 G HA3 -0.389 3.571 3.960 0.000 0.000 0.292 85 G C 0.955 175.850 174.900 -0.008 0.000 1.114 85 G CA 2.670 47.764 45.100 -0.010 0.000 1.087 85 G HN 1.899 nan 8.290 nan 0.000 1.261 86 D N -2.445 117.947 120.400 -0.012 0.000 2.971 86 D HA 0.342 4.982 4.640 0.000 0.000 0.221 86 D C 1.359 177.649 176.300 -0.016 0.000 1.406 86 D CA 0.106 54.095 54.000 -0.018 0.000 1.328 86 D CB 0.792 41.575 40.800 -0.028 0.000 1.369 86 D HN 0.421 nan 8.370 nan 0.000 0.364 87 R N -1.001 119.488 120.500 -0.018 0.000 2.929 87 R HA 0.767 5.107 4.340 0.000 0.000 0.259 87 R C -1.494 174.800 176.300 -0.011 0.000 1.141 87 R CA -0.613 55.478 56.100 -0.015 0.000 0.991 87 R CB 2.204 32.491 30.300 -0.022 0.000 1.287 87 R HN 0.059 nan 8.270 nan 0.000 0.450 88 S N -0.418 115.276 115.700 -0.010 0.000 2.635 88 S HA 0.069 4.539 4.470 0.000 0.000 0.327 88 S C -0.224 174.366 174.600 -0.016 0.000 0.917 88 S CA -0.823 57.374 58.200 -0.006 0.000 0.827 88 S CB 0.629 63.837 63.200 0.015 0.000 1.065 88 S HN 0.554 nan 8.310 nan 0.000 0.474 89 L N 1.615 122.807 121.223 -0.050 0.000 2.189 89 L HA 0.179 4.519 4.340 0.000 0.000 0.214 89 L C 0.888 177.729 176.870 -0.048 0.000 1.097 89 L CA 2.499 57.286 54.840 -0.088 0.000 0.764 89 L CB -0.765 41.160 42.059 -0.222 0.000 0.900 89 L HN 1.401 nan 8.230 nan 0.000 0.436 90 A N -0.625 122.193 122.820 -0.003 0.000 1.819 90 A HA 0.105 4.425 4.320 0.000 0.000 0.279 90 A C 0.594 178.270 177.584 0.153 0.000 1.037 90 A CA -0.122 51.978 52.037 0.105 0.000 0.917 90 A CB -0.370 18.738 19.000 0.179 0.000 1.193 90 A HN 0.243 nan 8.150 nan 0.000 0.343 91 D N 1.832 122.298 120.400 0.110 0.000 2.095 91 D HA -0.179 4.461 4.640 0.000 0.000 0.192 91 D C 0.607 177.003 176.300 0.160 0.000 0.990 91 D CA 1.983 56.045 54.000 0.103 0.000 0.836 91 D CB -0.060 40.768 40.800 0.046 0.000 0.979 91 D HN 0.715 nan 8.370 nan 0.000 0.447 92 D N -0.558 119.865 120.400 0.039 0.000 2.537 92 D HA -0.129 4.511 4.640 0.000 0.000 0.246 92 D C -0.502 175.539 176.300 -0.432 0.000 1.287 92 D CA 0.586 54.474 54.000 -0.187 0.000 1.074 92 D CB -0.826 39.787 40.800 -0.311 0.000 1.021 92 D HN 0.357 nan 8.370 nan 0.000 0.470 93 Y N -1.073 119.234 120.300 0.011 0.000 2.677 93 Y HA 0.269 4.819 4.550 0.000 0.000 0.334 93 Y C 0.720 176.633 175.900 0.022 0.000 1.154 93 Y CA -1.246 56.859 58.100 0.009 0.000 1.070 93 Y CB 1.292 39.743 38.460 -0.015 0.000 1.294 93 Y HN -0.277 nan 8.280 nan 0.000 0.475 94 D N -0.633 119.890 120.400 0.205 0.000 2.845 94 D HA -0.041 4.599 4.640 0.000 0.000 0.272 94 D C -0.344 176.020 176.300 0.107 0.000 1.275 94 D CA 0.723 54.825 54.000 0.169 0.000 1.029 94 D CB -0.334 40.636 40.800 0.283 0.000 1.131 94 D HN 0.312 nan 8.370 nan 0.000 0.423 95 Y N 1.453 121.592 120.300 -0.270 0.000 2.359 95 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 95 Y C -0.381 175.377 175.900 -0.236 0.000 1.143 95 Y CA -0.313 57.584 58.100 -0.337 0.000 1.318 95 Y CB 0.708 38.728 38.460 -0.732 0.000 1.234 95 Y HN -0.295 nan 8.280 nan 0.000 0.522 96 V N 7.066 126.714 119.914 -0.442 0.000 2.808 96 V HA 0.482 4.602 4.120 0.000 0.000 0.308 96 V C -0.412 175.389 176.094 -0.488 0.000 1.099 96 V CA -1.095 60.997 62.300 -0.346 0.000 0.920 96 V CB 1.862 33.601 31.823 -0.140 0.000 1.014 96 V HN 0.804 nan 8.190 nan 0.000 0.425 97 M N 3.133 122.486 119.600 -0.412 0.000 2.745 97 M HA 0.671 5.151 4.480 0.000 0.000 0.290 97 M C -1.696 174.533 176.300 -0.118 0.000 1.262 97 M CA -0.843 54.213 55.300 -0.408 0.000 0.795 97 M CB 2.997 35.111 32.600 -0.811 0.000 1.758 97 M HN 0.734 nan 8.290 nan 0.000 0.461 98 Y N -0.570 119.655 120.300 -0.124 0.000 2.513 98 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 98 Y C -0.839 175.205 175.900 0.241 0.000 1.055 98 Y CA -0.203 57.824 58.100 -0.121 0.000 1.020 98 Y CB 2.188 40.398 38.460 -0.416 0.000 1.301 98 Y HN 0.778 nan 8.280 nan 0.000 0.453 99 G N 1.713 110.196 108.800 -0.527 0.000 2.488 99 G HA2 0.438 4.398 3.960 0.000 0.000 0.301 99 G HA3 0.438 4.398 3.960 0.000 0.000 0.301 99 G C -1.760 172.812 174.900 -0.548 0.000 1.339 99 G CA -0.869 43.938 45.100 -0.489 0.000 0.803 99 G HN 0.517 nan 8.290 nan 0.000 0.482 100 T N 0.614 114.929 114.554 -0.398 0.000 2.824 100 T HA 0.648 4.998 4.350 0.000 0.000 0.280 100 T C 0.469 174.989 174.700 -0.300 0.000 0.995 100 T CA 0.407 62.349 62.100 -0.263 0.000 1.009 100 T CB 1.301 70.065 68.868 -0.174 0.000 0.955 100 T HN 1.124 nan 8.240 nan 0.000 0.452 101 A N 2.916 125.472 122.820 -0.440 0.000 2.409 101 A HA 0.476 4.796 4.320 0.000 0.000 0.267 101 A C 0.262 177.532 177.584 -0.524 0.000 1.127 101 A CA -0.275 51.188 52.037 -0.958 0.000 0.795 101 A CB -0.178 18.083 19.000 -1.232 0.000 1.061 101 A HN 1.071 nan 8.150 nan 0.000 0.502 102 Y N 0.633 120.549 120.300 -0.640 0.000 2.423 102 Y HA 0.593 5.143 4.550 0.000 0.000 0.257 102 Y C 0.313 176.016 175.900 -0.328 0.000 1.087 102 Y CA -0.169 57.710 58.100 -0.369 0.000 1.258 102 Y CB 0.515 38.819 38.460 -0.261 0.000 1.237 102 Y HN 0.395 nan 8.280 nan 0.000 0.517 103 K N 1.427 121.354 120.400 -0.787 0.000 2.790 103 K HA 0.303 4.623 4.320 0.000 0.000 0.253 103 K C -2.137 174.198 176.600 -0.443 0.000 1.082 103 K CA -0.785 55.163 56.287 -0.566 0.000 1.067 103 K CB -0.554 31.444 32.500 -0.837 0.000 1.284 103 K HN 0.154 nan 8.250 nan 0.000 0.529 104 F N 3.557 123.383 119.950 -0.206 0.000 2.444 104 F HA 0.369 4.896 4.527 0.000 0.000 0.360 104 F C 0.917 176.663 175.800 -0.089 0.000 1.106 104 F CA -0.414 57.512 58.000 -0.123 0.000 1.170 104 F CB 0.674 39.608 39.000 -0.111 0.000 1.113 104 F HN 0.501 nan 8.300 nan 0.000 0.521 105 E N 0.089 120.350 120.200 0.102 0.000 2.437 105 E HA 0.406 4.756 4.350 0.000 0.000 0.253 105 E C 0.383 177.009 176.600 0.043 0.000 0.905 105 E CA -0.860 55.563 56.400 0.038 0.000 0.871 105 E CB 0.419 30.107 29.700 -0.021 0.000 1.649 105 E HN 0.242 nan 8.360 nan 0.000 0.422 106 E N 0.018 120.231 120.200 0.023 0.000 1.998 106 E HA -0.129 4.221 4.350 0.000 0.000 0.221 106 E C 0.468 177.087 176.600 0.031 0.000 1.018 106 E CA 2.540 58.952 56.400 0.021 0.000 0.891 106 E CB -0.261 29.445 29.700 0.011 0.000 0.807 106 E HN 0.476 nan 8.360 nan 0.000 0.523 107 V N -3.148 116.789 119.914 0.038 0.000 0.689 107 V HA -0.259 3.861 4.120 0.000 0.000 0.092 107 V C -0.024 176.087 176.094 0.028 0.000 0.801 107 V CA 0.867 63.190 62.300 0.037 0.000 3.103 107 V CB -1.404 30.442 31.823 0.039 0.000 0.203 107 V HN 0.601 nan 8.190 nan 0.000 0.116 108 S N 0.563 116.278 115.700 0.025 0.000 4.654 108 S HA 0.161 4.631 4.470 0.000 0.000 0.044 108 S C -0.967 173.646 174.600 0.021 0.000 0.861 108 S CA 0.448 58.660 58.200 0.021 0.000 0.885 108 S CB -0.714 62.498 63.200 0.019 0.000 0.450 108 S HN 0.837 nan 8.310 nan 0.000 0.796 115 Y N 3.218 123.117 120.300 -0.668 0.000 2.429 115 Y HA 0.832 5.382 4.550 0.000 0.000 0.342 115 Y C -0.608 174.771 175.900 -0.867 0.000 1.004 115 Y CA -1.011 56.640 58.100 -0.748 0.000 1.075 115 Y CB 2.086 39.802 38.460 -1.240 0.000 1.214 115 Y HN 0.602 nan 8.280 nan 0.000 0.455 116 Y N 0.286 120.422 120.300 -0.274 0.000 2.425 116 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 116 Y C -0.115 175.712 175.900 -0.122 0.000 0.969 116 Y CA -0.879 57.060 58.100 -0.270 0.000 1.052 116 Y CB 2.466 40.617 38.460 -0.516 0.000 1.215 116 Y HN 0.461 nan 8.280 nan 0.000 0.451 117 S N 2.934 118.556 115.700 -0.129 0.000 2.451 117 S HA 0.585 5.055 4.470 0.000 0.000 0.301 117 S C -1.168 173.080 174.600 -0.586 0.000 1.116 117 S CA -0.470 57.550 58.200 -0.300 0.000 1.093 117 S CB 0.071 63.042 63.200 -0.382 0.000 1.017 117 S HN 0.488 nan 8.310 nan 0.000 0.482 118 F N 3.321 123.258 119.950 -0.022 0.000 2.366 118 F HA 0.390 4.917 4.527 0.000 0.000 0.328 118 F C 1.458 177.219 175.800 -0.065 0.000 1.180 118 F CA -0.448 57.519 58.000 -0.055 0.000 1.232 118 F CB 0.597 39.561 39.000 -0.060 0.000 1.513 118 F HN 0.899 nan 8.300 nan 0.000 0.540 119 G N 0.912 109.718 108.800 0.009 0.000 2.390 119 G HA2 -0.023 3.937 3.960 0.000 0.000 0.299 119 G HA3 -0.023 3.937 3.960 0.000 0.000 0.299 119 G C 1.152 176.037 174.900 -0.026 0.000 1.002 119 G CA 0.619 45.706 45.100 -0.020 0.000 0.979 119 G HN 1.448 nan 8.290 nan 0.000 0.513 120 G N -2.383 106.389 108.800 -0.046 0.000 2.195 120 G HA2 -0.121 3.839 3.960 0.000 0.000 0.224 120 G HA3 -0.121 3.839 3.960 0.000 0.000 0.224 120 G C 0.305 175.200 174.900 -0.008 0.000 0.990 120 G CA 0.233 45.304 45.100 -0.050 0.000 0.639 120 G HN 1.330 nan 8.290 nan 0.000 0.514 121 L N 2.064 123.322 121.223 0.058 0.000 2.278 121 L HA 0.620 4.960 4.340 0.000 0.000 0.287 121 L C 0.826 177.818 176.870 0.203 0.000 1.072 121 L CA -0.384 54.519 54.840 0.104 0.000 0.819 121 L CB 1.099 43.229 42.059 0.117 0.000 1.176 121 L HN 0.120 nan 8.230 nan 0.000 0.435 122 L N 4.402 125.714 121.223 0.149 0.000 2.399 122 L HA 0.722 5.062 4.340 0.000 0.000 0.265 122 L C -0.049 176.935 176.870 0.191 0.000 1.089 122 L CA -0.527 54.422 54.840 0.182 0.000 0.802 122 L CB 1.584 43.745 42.059 0.169 0.000 1.180 122 L HN 0.694 nan 8.230 nan 0.000 0.454 123 M N 2.590 122.297 119.600 0.178 0.000 2.421 123 M HA 0.643 5.123 4.480 0.000 0.000 0.287 123 M C -1.633 174.605 176.300 -0.103 0.000 1.183 123 M CA -0.614 54.730 55.300 0.074 0.000 0.916 123 M CB 2.839 35.551 32.600 0.187 0.000 1.701 123 M HN 0.687 nan 8.290 nan 0.000 0.470 124 R N 2.994 123.345 120.500 -0.249 0.000 2.740 124 R HA 0.797 5.137 4.340 0.000 0.000 0.273 124 R C -2.273 173.860 176.300 -0.279 0.000 0.998 124 R CA -0.820 55.002 56.100 -0.464 0.000 0.900 124 R CB 1.694 31.383 30.300 -1.019 0.000 1.223 124 R HN 0.846 nan 8.270 nan 0.000 0.466 125 L N 2.429 123.507 121.223 -0.242 0.000 2.366 125 L HA 0.403 4.743 4.340 0.000 0.000 0.266 125 L C 0.009 176.828 176.870 -0.086 0.000 1.010 125 L CA -0.682 54.073 54.840 -0.141 0.000 0.879 125 L CB 1.541 43.495 42.059 -0.174 0.000 1.228 125 L HN 0.824 nan 8.230 nan 0.000 0.439 139 N N 1.928 120.691 118.700 0.105 0.000 5.768 139 N HA 0.306 5.046 4.740 0.000 0.000 0.225 139 N C -1.821 173.644 175.510 -0.075 0.000 0.858 139 N CA 0.670 53.703 53.050 -0.028 0.000 1.419 139 N CB -0.641 37.835 38.487 -0.017 0.000 1.718 139 N HN 1.037 nan 8.380 nan 0.000 0.899 140 A N 1.278 124.028 122.820 -0.117 0.000 2.594 140 A HA 0.663 4.983 4.320 0.000 0.000 0.307 140 A C -1.819 175.618 177.584 -0.246 0.000 1.203 140 A CA -0.552 51.399 52.037 -0.144 0.000 0.644 140 A CB 0.446 19.537 19.000 0.151 0.000 1.349 140 A HN 0.270 nan 8.150 nan 0.000 0.510 141 Y N -0.821 119.475 120.300 -0.006 0.000 2.307 141 Y HA 0.600 5.150 4.550 0.000 0.000 0.324 141 Y C -0.005 175.847 175.900 -0.080 0.000 1.238 141 Y CA -0.015 58.099 58.100 0.024 0.000 1.280 141 Y CB 1.370 39.871 38.460 0.068 0.000 1.248 141 Y HN 0.548 nan 8.280 nan 0.000 0.508 142 L N 3.807 125.025 121.223 -0.008 0.000 2.404 142 L HA 0.600 4.940 4.340 0.000 0.000 0.272 142 L C -1.968 174.745 176.870 -0.262 0.000 0.980 142 L CA -0.423 54.297 54.840 -0.199 0.000 0.836 142 L CB 0.839 42.655 42.059 -0.405 0.000 1.238 142 L HN 0.456 nan 8.230 nan 0.000 0.408 143 L N 5.889 126.910 121.223 -0.336 0.000 2.346 143 L HA 0.723 5.063 4.340 0.000 0.000 0.274 143 L C -0.732 175.896 176.870 -0.404 0.000 1.007 143 L CA -0.381 54.133 54.840 -0.543 0.000 0.818 143 L CB 1.904 43.264 42.059 -1.165 0.000 1.284 143 L HN 0.423 nan 8.230 nan 0.000 0.424 144 I N 1.736 122.215 120.570 -0.151 0.000 2.802 144 I HA 0.732 4.902 4.170 0.000 0.000 0.298 144 I C -0.796 175.422 176.117 0.168 0.000 1.176 144 I CA -0.346 60.963 61.300 0.015 0.000 1.025 144 I CB 2.193 40.063 38.000 -0.215 0.000 1.243 144 I HN 0.719 nan 8.210 nan 0.000 0.424 145 R N 3.743 124.361 120.500 0.196 0.000 2.663 145 R HA 0.797 5.137 4.340 0.000 0.000 0.267 145 R C -0.591 175.818 176.300 0.182 0.000 1.038 145 R CA -1.119 55.089 56.100 0.180 0.000 0.886 145 R CB 1.384 31.749 30.300 0.110 0.000 1.249 145 R HN 0.570 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.620 120.500 0.200 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.218 56.100 0.197 0.000 0.921 146 R CB 0.000 30.491 30.300 0.318 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535