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 3k7r_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.596 177.584 0.019 0.000 0.000 2 A CA 0.000 52.047 52.037 0.016 0.000 0.000 2 A CB 0.000 19.007 19.000 0.012 0.000 0.000 3 E N 0.224 120.437 120.200 0.022 0.000 2.343 3 E HA 0.614 4.966 4.350 0.003 0.000 0.269 3 E C -0.333 176.279 176.600 0.020 0.000 1.047 3 E CA -0.517 55.895 56.400 0.020 0.000 0.874 3 E CB 0.813 30.524 29.700 0.018 0.000 1.033 3 E HN 0.412 nan 8.360 nan 0.000 0.409 4 I N 2.162 122.742 120.570 0.016 0.000 2.325 4 I HA 0.210 4.382 4.170 0.003 0.000 0.291 4 I C 0.212 176.307 176.117 -0.037 0.000 1.019 4 I CA -0.537 60.769 61.300 0.010 0.000 1.302 4 I CB 0.670 38.696 38.000 0.043 0.000 1.401 4 I HN 0.399 nan 8.210 nan 0.000 0.485 5 K N 4.027 124.349 120.400 -0.130 0.000 2.110 5 K HA 0.387 4.709 4.320 0.003 0.000 0.263 5 K C -0.523 175.778 176.600 -0.499 0.000 0.975 5 K CA -0.805 55.306 56.287 -0.292 0.000 0.895 5 K CB 1.033 33.309 32.500 -0.373 0.000 1.060 5 K HN 0.417 nan 8.250 nan 0.000 0.448 6 H N 2.441 121.158 119.070 -0.588 0.000 2.519 6 H HA 0.268 4.826 4.556 0.003 0.000 0.316 6 H C -1.287 173.681 175.328 -0.599 0.000 1.065 6 H CA -0.564 55.073 56.048 -0.685 0.000 1.264 6 H CB 0.210 29.668 29.762 -0.507 0.000 1.413 6 H HN 0.402 nan 8.280 nan 0.000 0.465 7 Y N 1.721 122.100 120.300 0.133 0.000 2.587 7 Y HA 0.418 4.972 4.550 0.006 0.000 0.337 7 Y C 0.184 176.090 175.900 0.011 0.000 1.065 7 Y CA -0.954 57.158 58.100 0.020 0.000 1.126 7 Y CB 1.516 40.044 38.460 0.114 0.000 1.279 7 Y HN 0.522 nan 8.280 nan 0.000 0.489 8 Q N 1.572 121.307 119.800 -0.109 0.000 2.295 8 Q HA 0.516 4.857 4.340 0.003 0.000 0.268 8 Q C -2.411 173.434 176.000 -0.259 0.000 1.010 8 Q CA -0.433 55.367 55.803 -0.006 0.000 0.856 8 Q CB 1.627 30.342 28.738 -0.039 0.000 1.349 8 Q HN 0.700 nan 8.270 nan 0.000 0.412 9 F N 1.649 121.653 119.950 0.090 0.000 2.546 9 F HA 0.417 4.943 4.527 -0.001 0.000 0.320 9 F C 0.272 176.099 175.800 0.045 0.000 1.076 9 F CA -1.081 56.958 58.000 0.065 0.000 0.928 9 F CB 1.598 40.617 39.000 0.031 0.000 1.189 9 F HN 0.521 nan 8.300 nan 0.000 0.465 10 N N 1.835 120.653 118.700 0.196 0.000 2.469 10 N HA 0.367 5.109 4.740 0.003 0.000 0.239 10 N C -1.547 174.036 175.510 0.122 0.000 1.053 10 N CA -0.082 53.043 53.050 0.126 0.000 0.937 10 N CB 0.632 39.166 38.487 0.077 0.000 1.163 10 N HN 0.356 nan 8.380 nan 0.000 0.509 11 V N 3.677 123.651 119.914 0.101 0.000 2.384 11 V HA 0.244 4.365 4.120 0.003 0.000 0.287 11 V C 0.276 176.393 176.094 0.038 0.000 1.020 11 V CA -1.075 61.261 62.300 0.061 0.000 0.850 11 V CB 1.618 33.464 31.823 0.038 0.000 0.987 11 V HN 0.290 nan 8.190 nan 0.000 0.436 12 V N 6.799 126.729 119.914 0.027 0.000 2.399 12 V HA 0.076 4.198 4.120 0.003 0.000 0.245 12 V C 0.337 176.437 176.094 0.010 0.000 1.089 12 V CA 0.807 63.117 62.300 0.018 0.000 1.196 12 V CB -1.004 30.828 31.823 0.014 0.000 1.221 12 V HN 0.791 nan 8.190 nan 0.000 0.482 13 M N 3.722 123.330 119.600 0.013 0.000 2.167 13 M HA 0.349 4.830 4.480 0.003 0.000 0.333 13 M C 0.776 177.081 176.300 0.009 0.000 1.030 13 M CA -0.265 55.040 55.300 0.008 0.000 0.963 13 M CB 1.880 34.486 32.600 0.011 0.000 1.589 13 M HN 0.442 nan 8.290 nan 0.000 0.431 14 T N 0.114 114.671 114.554 0.005 0.000 3.038 14 T HA 0.123 4.475 4.350 0.003 0.000 0.244 14 T C 0.555 175.257 174.700 0.004 0.000 1.016 14 T CA 0.095 62.198 62.100 0.005 0.000 1.098 14 T CB 0.212 69.081 68.868 0.003 0.000 0.954 14 T HN 0.884 nan 8.240 nan 0.000 0.469 15 C N 0.815 120.117 119.300 0.002 0.000 3.157 15 C HA 0.814 5.275 4.460 0.003 0.000 0.368 15 C C 2.208 177.199 174.990 0.002 0.000 1.623 15 C CA -0.101 58.919 59.018 0.002 0.000 1.530 15 C CB 0.936 28.677 27.740 0.001 0.000 2.152 15 C HN 0.295 nan 8.230 nan 0.000 0.456 16 S N 0.147 115.848 115.700 0.002 0.000 2.522 16 S HA 0.134 4.605 4.470 0.003 0.000 0.227 16 S C 1.553 176.152 174.600 -0.001 0.000 0.986 16 S CA 1.204 59.405 58.200 0.002 0.000 0.929 16 S CB -0.903 62.298 63.200 0.003 0.000 0.769 16 S HN 1.451 nan 8.310 nan 0.000 0.529 17 G N 1.236 110.035 108.800 -0.003 0.000 2.414 17 G HA2 -0.186 3.776 3.960 0.003 0.000 0.215 17 G HA3 -0.186 3.776 3.960 0.003 0.000 0.215 17 G C 1.543 176.438 174.900 -0.009 0.000 1.188 17 G CA 1.019 46.115 45.100 -0.006 0.000 0.783 17 G HN 0.626 nan 8.290 nan 0.000 0.537 18 C N 1.453 120.749 119.300 -0.008 0.000 2.398 18 C HA -0.116 4.346 4.460 0.003 0.000 0.276 18 C C 3.523 178.506 174.990 -0.012 0.000 1.222 18 C CA 1.834 60.846 59.018 -0.010 0.000 1.746 18 C CB -1.039 26.698 27.740 -0.006 0.000 2.039 18 C HN 0.589 nan 8.230 nan 0.000 0.470 19 S N 0.824 116.521 115.700 -0.005 0.000 2.436 19 S HA 0.049 4.521 4.470 0.003 0.000 0.228 19 S C 1.923 176.519 174.600 -0.007 0.000 1.014 19 S CA 1.274 59.473 58.200 -0.003 0.000 0.950 19 S CB -0.715 62.489 63.200 0.007 0.000 0.784 19 S HN 0.616 nan 8.310 nan 0.000 0.504 20 G N 1.642 110.437 108.800 -0.007 0.000 2.402 20 G HA2 0.110 4.072 3.960 0.003 0.000 0.216 20 G HA3 0.110 4.072 3.960 0.003 0.000 0.216 20 G C 1.658 176.549 174.900 -0.016 0.000 1.162 20 G CA 0.625 45.719 45.100 -0.009 0.000 0.777 20 G HN 0.726 nan 8.290 nan 0.000 0.539 21 A N 0.143 122.951 122.820 -0.021 0.000 1.940 21 A HA 0.060 4.382 4.320 0.003 0.000 0.219 21 A C 2.588 180.147 177.584 -0.042 0.000 1.176 21 A CA 1.885 53.904 52.037 -0.030 0.000 0.631 21 A CB -0.548 18.434 19.000 -0.031 0.000 0.814 21 A HN 0.256 nan 8.150 nan 0.000 0.446 22 V N 0.339 120.227 119.914 -0.043 0.000 2.323 22 V HA -0.229 3.893 4.120 0.003 0.000 0.244 22 V C 2.358 178.424 176.094 -0.048 0.000 1.041 22 V CA 2.151 64.415 62.300 -0.060 0.000 1.025 22 V CB -1.118 30.670 31.823 -0.058 0.000 0.656 22 V HN 0.739 nan 8.190 nan 0.000 0.451 23 N N 0.514 119.199 118.700 -0.025 0.000 2.060 23 N HA -0.274 4.467 4.740 0.003 0.000 0.195 23 N C 1.884 177.384 175.510 -0.016 0.000 1.028 23 N CA 2.089 55.132 53.050 -0.012 0.000 0.861 23 N CB -0.235 38.250 38.487 -0.003 0.000 1.029 23 N HN 0.431 nan 8.380 nan 0.000 0.428 24 K N -0.016 120.372 120.400 -0.021 0.000 2.026 24 K HA -0.130 4.192 4.320 0.003 0.000 0.208 24 K C 1.925 178.508 176.600 -0.028 0.000 1.048 24 K CA 1.703 57.977 56.287 -0.021 0.000 0.929 24 K CB -0.213 32.274 32.500 -0.021 0.000 0.713 24 K HN 0.259 nan 8.250 nan 0.000 0.439 25 V N -0.551 119.336 119.914 -0.046 0.000 2.490 25 V HA -0.175 3.946 4.120 0.003 0.000 0.250 25 V C 2.031 178.092 176.094 -0.056 0.000 1.061 25 V CA 1.432 63.694 62.300 -0.062 0.000 1.064 25 V CB -0.596 31.168 31.823 -0.098 0.000 0.670 25 V HN 0.225 nan 8.190 nan 0.000 0.461 26 L N 1.364 122.558 121.223 -0.048 0.000 2.240 26 L HA -0.041 4.300 4.340 0.003 0.000 0.211 26 L C 2.908 179.782 176.870 0.007 0.000 1.106 26 L CA 1.617 56.442 54.840 -0.024 0.000 0.793 26 L CB -0.863 41.184 42.059 -0.021 0.000 0.927 26 L HN 0.595 nan 8.230 nan 0.000 0.446 27 T N -3.413 111.142 114.554 0.002 0.000 2.951 27 T HA -0.146 4.205 4.350 0.003 0.000 0.268 27 T C 1.745 176.453 174.700 0.013 0.000 1.073 27 T CA 0.625 62.731 62.100 0.010 0.000 1.134 27 T CB -0.165 68.705 68.868 0.004 0.000 0.884 27 T HN 0.186 nan 8.240 nan 0.000 0.479 28 K N 0.616 121.021 120.400 0.008 0.000 2.442 28 K HA 0.184 4.506 4.320 0.003 0.000 0.198 28 K C 1.297 177.919 176.600 0.036 0.000 1.042 28 K CA 0.599 56.895 56.287 0.015 0.000 0.958 28 K CB -0.215 32.288 32.500 0.005 0.000 0.766 28 K HN 0.420 nan 8.250 nan 0.000 0.474 29 L N 0.556 121.807 121.223 0.046 0.000 2.728 29 L HA 0.124 4.465 4.340 0.003 0.000 0.238 29 L C -0.076 176.836 176.870 0.070 0.000 1.143 29 L CA -0.192 54.696 54.840 0.080 0.000 0.937 29 L CB 0.167 42.297 42.059 0.117 0.000 1.225 29 L HN 0.039 nan 8.230 nan 0.000 0.507 30 E N 1.575 121.804 120.200 0.049 0.000 2.390 30 E HA 0.053 4.404 4.350 0.003 0.000 0.261 30 E C -1.448 175.172 176.600 0.034 0.000 1.076 30 E CA -1.347 55.077 56.400 0.040 0.000 0.905 30 E CB 0.479 30.195 29.700 0.027 0.000 0.984 30 E HN -0.017 nan 8.360 nan 0.000 0.427 31 P HA 0.039 nan 4.420 nan 0.000 0.255 31 P C -0.035 177.288 177.300 0.038 0.000 1.248 31 P CA 0.252 63.369 63.100 0.027 0.000 0.807 31 P CB 0.381 32.092 31.700 0.018 0.000 1.150 32 D N 0.162 120.591 120.400 0.048 0.000 2.097 32 D HA -0.071 4.570 4.640 0.003 0.000 0.195 32 D C 0.590 176.939 176.300 0.082 0.000 0.989 32 D CA 0.875 54.911 54.000 0.060 0.000 0.827 32 D CB -0.376 40.464 40.800 0.066 0.000 0.966 32 D HN 0.017 nan 8.370 nan 0.000 0.456 33 V N 1.997 121.966 119.914 0.092 0.000 2.421 33 V HA -0.016 4.106 4.120 0.003 0.000 0.271 33 V C 1.477 177.612 176.094 0.069 0.000 1.031 33 V CA 0.450 62.809 62.300 0.098 0.000 1.032 33 V CB 1.072 32.954 31.823 0.098 0.000 1.009 33 V HN 0.181 nan 8.190 nan 0.000 0.477 34 S N 3.446 119.187 115.700 0.069 0.000 2.517 34 S HA 0.240 4.711 4.470 0.003 0.000 0.214 34 S C 0.432 175.027 174.600 -0.009 0.000 0.991 34 S CA -0.190 58.026 58.200 0.027 0.000 0.906 34 S CB 0.249 63.459 63.200 0.017 0.000 0.789 34 S HN 0.680 nan 8.310 nan 0.000 0.513 35 K N 0.266 120.680 120.400 0.024 0.000 2.557 35 K HA 0.586 4.908 4.320 0.003 0.000 0.257 35 K C -2.280 174.381 176.600 0.102 0.000 0.933 35 K CA -0.659 55.593 56.287 -0.058 0.000 0.820 35 K CB 1.543 33.800 32.500 -0.405 0.000 1.330 35 K HN 0.216 nan 8.250 nan 0.000 0.432 36 I N 2.680 123.288 120.570 0.062 0.000 2.499 36 I HA 0.309 4.480 4.170 0.003 0.000 0.288 36 I C -1.320 174.856 176.117 0.099 0.000 1.048 36 I CA -0.745 60.628 61.300 0.121 0.000 1.062 36 I CB 2.159 40.204 38.000 0.075 0.000 1.238 36 I HN 0.505 nan 8.210 nan 0.000 0.426 37 D N 6.847 127.344 120.400 0.162 0.000 2.649 37 D HA 0.675 5.316 4.640 0.003 0.000 0.249 37 D C -0.747 175.630 176.300 0.128 0.000 1.112 37 D CA -0.059 54.018 54.000 0.129 0.000 0.850 37 D CB 2.466 43.361 40.800 0.158 0.000 1.399 37 D HN 0.236 nan 8.370 nan 0.000 0.503 38 I N 0.665 121.287 120.570 0.088 0.000 2.647 38 I HA 0.401 4.572 4.170 0.003 0.000 0.295 38 I C -0.485 175.670 176.117 0.063 0.000 1.078 38 I CA -0.806 60.540 61.300 0.077 0.000 1.048 38 I CB 2.247 40.278 38.000 0.052 0.000 1.239 38 I HN 0.183 nan 8.210 nan 0.000 0.421 39 S N 5.379 121.117 115.700 0.063 0.000 2.745 39 S HA 0.248 4.720 4.470 0.003 0.000 0.283 39 S C 0.283 174.908 174.600 0.042 0.000 1.170 39 S CA -0.612 57.618 58.200 0.050 0.000 1.119 39 S CB 0.928 64.161 63.200 0.055 0.000 1.035 39 S HN 0.627 nan 8.310 nan 0.000 0.483 40 L N 4.971 126.213 121.223 0.032 0.000 2.131 40 L HA 0.074 4.415 4.340 0.003 0.000 0.210 40 L C 1.845 178.730 176.870 0.025 0.000 1.092 40 L CA 2.089 56.945 54.840 0.026 0.000 0.759 40 L CB -0.440 41.631 42.059 0.019 0.000 0.903 40 L HN 0.683 nan 8.230 nan 0.000 0.435 41 E N 0.228 120.443 120.200 0.025 0.000 2.006 41 E HA -0.177 4.175 4.350 0.003 0.000 0.192 41 E C 2.074 178.689 176.600 0.026 0.000 0.993 41 E CA 1.774 58.187 56.400 0.023 0.000 0.808 41 E CB -0.262 29.451 29.700 0.022 0.000 0.764 41 E HN 0.458 nan 8.360 nan 0.000 0.449 42 K N 0.284 120.702 120.400 0.031 0.000 2.439 42 K HA -0.006 4.316 4.320 0.003 0.000 0.197 42 K C -0.012 176.611 176.600 0.038 0.000 1.041 42 K CA 0.426 56.733 56.287 0.034 0.000 0.970 42 K CB 0.090 32.612 32.500 0.038 0.000 0.773 42 K HN 0.127 nan 8.250 nan 0.000 0.479 43 Q N 0.147 119.972 119.800 0.041 0.000 2.481 43 Q HA -0.159 4.183 4.340 0.003 0.000 0.283 43 Q C -1.220 174.818 176.000 0.064 0.000 1.292 43 Q CA 0.355 56.184 55.803 0.045 0.000 0.819 43 Q CB -1.515 27.245 28.738 0.037 0.000 1.202 43 Q HN 0.329 nan 8.270 nan 0.000 0.446 44 L N -0.195 121.073 121.223 0.076 0.000 2.381 44 L HA 0.713 5.054 4.340 0.003 0.000 0.268 44 L C -0.056 176.891 176.870 0.127 0.000 0.997 44 L CA -1.156 53.748 54.840 0.105 0.000 0.818 44 L CB 2.174 44.291 42.059 0.096 0.000 1.310 44 L HN -0.171 nan 8.230 nan 0.000 0.416 45 V N 0.834 120.860 119.914 0.186 0.000 2.409 45 V HA 0.335 4.457 4.120 0.003 0.000 0.291 45 V C -1.050 175.227 176.094 0.304 0.000 1.020 45 V CA -0.585 61.839 62.300 0.207 0.000 0.848 45 V CB 1.756 33.673 31.823 0.157 0.000 0.990 45 V HN 0.625 nan 8.190 nan 0.000 0.430 46 D N 3.364 123.927 120.400 0.272 0.000 2.303 46 D HA 0.588 5.230 4.640 0.003 0.000 0.236 46 D C -0.574 175.894 176.300 0.280 0.000 1.068 46 D CA -0.002 54.191 54.000 0.322 0.000 0.830 46 D CB 2.031 43.073 40.800 0.404 0.000 1.109 46 D HN 0.311 nan 8.370 nan 0.000 0.496 47 V N 3.094 123.151 119.914 0.238 0.000 2.495 47 V HA 0.399 4.520 4.120 0.003 0.000 0.298 47 V C -0.990 175.053 176.094 -0.086 0.000 1.031 47 V CA -0.848 61.574 62.300 0.202 0.000 0.871 47 V CB 1.021 33.039 31.823 0.325 0.000 0.988 47 V HN 0.398 nan 8.190 nan 0.000 0.432 48 Y N 2.225 122.500 120.300 -0.041 0.000 2.328 48 Y HA 0.738 5.291 4.550 0.005 0.000 0.333 48 Y C 0.387 176.263 175.900 -0.040 0.000 0.958 48 Y CA -0.456 57.570 58.100 -0.123 0.000 1.167 48 Y CB 2.086 40.441 38.460 -0.175 0.000 1.151 48 Y HN 0.690 nan 8.280 nan 0.000 0.470 49 T N -0.192 114.393 114.554 0.052 0.000 2.830 49 T HA 0.250 4.601 4.350 0.003 0.000 0.322 49 T C 0.626 175.366 174.700 0.067 0.000 1.501 49 T CA -0.082 62.075 62.100 0.095 0.000 1.036 49 T CB 1.101 70.079 68.868 0.183 0.000 1.379 49 T HN 0.616 nan 8.240 nan 0.000 0.493 50 T N 0.995 115.600 114.554 0.085 0.000 3.081 50 T HA 0.354 4.706 4.350 0.003 0.000 0.255 50 T C 0.995 175.767 174.700 0.119 0.000 1.113 50 T CA 0.063 62.209 62.100 0.076 0.000 1.082 50 T CB -0.391 68.506 68.868 0.049 0.000 0.939 50 T HN 0.413 nan 8.240 nan 0.000 0.506 51 L N 2.683 124.009 121.223 0.172 0.000 2.436 51 L HA 0.353 4.695 4.340 0.003 0.000 0.265 51 L C -1.940 175.129 176.870 0.331 0.000 1.168 51 L CA -2.440 52.520 54.840 0.200 0.000 0.815 51 L CB 0.138 42.348 42.059 0.253 0.000 1.109 51 L HN -0.003 nan 8.230 nan 0.000 0.462 52 P HA -0.125 nan 4.420 nan 0.000 0.267 52 P C 0.088 177.457 177.300 0.114 0.000 1.200 52 P CA 0.052 63.288 63.100 0.227 0.000 0.772 52 P CB 0.454 32.242 31.700 0.147 0.000 0.855 53 Y N 2.785 122.956 120.300 -0.214 0.000 2.128 53 Y HA -0.269 4.280 4.550 -0.001 0.000 0.284 53 Y C 1.837 177.600 175.900 -0.229 0.000 1.154 53 Y CA 2.058 59.735 58.100 -0.706 0.000 1.149 53 Y CB -0.397 37.735 38.460 -0.547 0.000 0.976 53 Y HN 0.303 nan 8.280 nan 0.000 0.505 54 D N -0.519 119.889 120.400 0.013 0.000 2.149 54 D HA -0.180 4.462 4.640 0.003 0.000 0.201 54 D C 1.973 178.248 176.300 -0.041 0.000 0.972 54 D CA 1.192 55.190 54.000 -0.003 0.000 0.835 54 D CB -0.510 40.374 40.800 0.140 0.000 0.966 54 D HN 0.403 nan 8.370 nan 0.000 0.476 55 F N 2.261 122.149 119.950 -0.104 0.000 2.095 55 F HA -0.225 4.303 4.527 0.001 0.000 0.298 55 F C 2.166 177.881 175.800 -0.141 0.000 1.104 55 F CA 1.121 59.070 58.000 -0.085 0.000 1.232 55 F CB -0.140 38.841 39.000 -0.032 0.000 0.987 55 F HN -0.160 nan 8.300 nan 0.000 0.475 56 I N -0.182 120.283 120.570 -0.174 0.000 2.179 56 I HA -0.254 3.918 4.170 0.003 0.000 0.242 56 I C 2.489 178.304 176.117 -0.503 0.000 1.088 56 I CA 1.031 62.145 61.300 -0.309 0.000 1.357 56 I CB -1.656 36.262 38.000 -0.137 0.000 1.051 56 I HN 0.252 nan 8.210 nan 0.000 0.409 57 L N 1.446 122.369 121.223 -0.500 0.000 1.991 57 L HA -0.261 4.080 4.340 0.003 0.000 0.221 57 L C 2.388 179.059 176.870 -0.332 0.000 1.079 57 L CA 2.105 56.693 54.840 -0.421 0.000 0.778 57 L CB -0.857 41.030 42.059 -0.287 0.000 0.893 57 L HN 0.236 nan 8.230 nan 0.000 0.437 58 E N -1.195 118.835 120.200 -0.284 0.000 2.152 58 E HA -0.143 4.208 4.350 0.003 0.000 0.192 58 E C 2.079 178.506 176.600 -0.289 0.000 0.983 58 E CA 0.530 56.790 56.400 -0.233 0.000 0.818 58 E CB -0.045 29.555 29.700 -0.167 0.000 0.758 58 E HN 0.296 nan 8.360 nan 0.000 0.467 59 K N 0.600 120.750 120.400 -0.416 0.000 2.103 59 K HA -0.146 4.176 4.320 0.003 0.000 0.207 59 K C 2.021 178.446 176.600 -0.292 0.000 1.048 59 K CA 1.045 57.099 56.287 -0.388 0.000 0.930 59 K CB -0.247 31.968 32.500 -0.475 0.000 0.716 59 K HN 0.263 nan 8.250 nan 0.000 0.444 60 I N 0.917 121.286 120.570 -0.335 0.000 2.202 60 I HA -0.266 3.906 4.170 0.003 0.000 0.242 60 I C 2.150 178.145 176.117 -0.202 0.000 1.091 60 I CA 1.249 62.372 61.300 -0.295 0.000 1.368 60 I CB -0.155 37.588 38.000 -0.429 0.000 1.058 60 I HN 0.131 nan 8.210 nan 0.000 0.410 61 K N 0.669 120.957 120.400 -0.187 0.000 2.148 61 K HA -0.124 4.197 4.320 0.003 0.000 0.204 61 K C 1.925 178.463 176.600 -0.103 0.000 1.050 61 K CA 0.798 57.013 56.287 -0.120 0.000 0.942 61 K CB -0.114 32.328 32.500 -0.097 0.000 0.724 61 K HN 0.136 nan 8.250 nan 0.000 0.446 62 K N 0.702 121.030 120.400 -0.121 0.000 2.362 62 K HA -0.128 4.193 4.320 0.003 0.000 0.202 62 K C 1.979 178.529 176.600 -0.083 0.000 1.045 62 K CA 1.690 57.917 56.287 -0.099 0.000 0.936 62 K CB -0.374 32.056 32.500 -0.117 0.000 0.747 62 K HN 0.431 nan 8.250 nan 0.000 0.467 63 T N -3.770 110.731 114.554 -0.089 0.000 3.054 63 T HA 0.131 4.483 4.350 0.003 0.000 0.259 63 T C 1.434 176.101 174.700 -0.054 0.000 1.092 63 T CA 0.873 62.931 62.100 -0.070 0.000 1.121 63 T CB 0.270 69.093 68.868 -0.075 0.000 0.912 63 T HN 0.293 nan 8.240 nan 0.000 0.489 64 G N 1.095 109.861 108.800 -0.056 0.000 2.159 64 G HA2 -0.167 3.795 3.960 0.003 0.000 0.227 64 G HA3 -0.167 3.795 3.960 0.003 0.000 0.227 64 G C -0.065 174.814 174.900 -0.035 0.000 0.986 64 G CA -0.326 44.750 45.100 -0.041 0.000 0.651 64 G HN 0.519 nan 8.290 nan 0.000 0.523 65 K N 1.124 121.499 120.400 -0.041 0.000 2.218 65 K HA 0.388 4.710 4.320 0.003 0.000 0.276 65 K C 0.380 176.964 176.600 -0.027 0.000 1.022 65 K CA -0.555 55.713 56.287 -0.032 0.000 0.946 65 K CB 1.284 33.763 32.500 -0.035 0.000 1.000 65 K HN 0.492 nan 8.250 nan 0.000 0.468 66 E N 2.146 122.339 120.200 -0.012 0.000 2.290 66 E HA 0.113 4.465 4.350 0.003 0.000 0.277 66 E C -0.872 175.732 176.600 0.008 0.000 1.035 66 E CA -0.385 56.013 56.400 -0.003 0.000 0.873 66 E CB 0.799 30.501 29.700 0.003 0.000 1.029 66 E HN 0.109 nan 8.360 nan 0.000 0.419 67 V N 6.260 126.183 119.914 0.014 0.000 2.427 67 V HA 0.258 4.379 4.120 0.003 0.000 0.286 67 V C 1.114 177.246 176.094 0.063 0.000 1.034 67 V CA -0.357 61.972 62.300 0.048 0.000 0.893 67 V CB 1.436 33.292 31.823 0.055 0.000 0.982 67 V HN 0.767 nan 8.190 nan 0.000 0.452 68 R N 2.048 122.594 120.500 0.076 0.000 2.038 68 R HA 0.200 4.541 4.340 0.003 0.000 0.214 68 R C 0.973 177.315 176.300 0.070 0.000 1.249 68 R CA 0.811 56.947 56.100 0.060 0.000 1.025 68 R CB 0.148 30.475 30.300 0.046 0.000 0.911 68 R HN 0.735 nan 8.270 nan 0.000 0.456 69 S N -0.742 115.006 115.700 0.079 0.000 2.739 69 S HA 0.725 5.196 4.470 0.003 0.000 0.306 69 S C -0.386 174.272 174.600 0.096 0.000 1.115 69 S CA -0.419 57.819 58.200 0.065 0.000 0.985 69 S CB 2.348 65.565 63.200 0.028 0.000 1.133 69 S HN 0.341 nan 8.310 nan 0.000 0.541 70 G N 1.404 110.224 108.800 0.033 0.000 2.269 70 G HA2 0.462 4.424 3.960 0.003 0.000 0.297 70 G HA3 0.462 4.424 3.960 0.003 0.000 0.297 70 G C -1.297 173.525 174.900 -0.130 0.000 1.340 70 G CA -0.898 44.144 45.100 -0.097 0.000 1.240 70 G HN 0.892 nan 8.290 nan 0.000 0.596 71 K N 0.902 121.177 120.400 -0.209 0.000 2.185 71 K HA 0.738 5.060 4.320 0.003 0.000 0.240 71 K C -0.367 176.145 176.600 -0.147 0.000 0.983 71 K CA -0.934 55.233 56.287 -0.199 0.000 0.873 71 K CB 2.403 34.811 32.500 -0.154 0.000 1.118 71 K HN 0.436 nan 8.250 nan 0.000 0.441 72 Q N 2.254 121.991 119.800 -0.106 0.000 2.256 72 Q HA 0.260 4.601 4.340 0.003 0.000 0.254 72 Q C -1.002 174.957 176.000 -0.068 0.000 0.916 72 Q CA -0.658 55.197 55.803 0.088 0.000 0.932 72 Q CB 1.029 29.856 28.738 0.148 0.000 1.207 72 Q HN 0.634 nan 8.270 nan 0.000 0.426 73 L N 0.000 121.137 121.223 -0.143 0.000 2.949 73 L HA 0.000 4.342 4.340 0.003 0.000 0.249 73 L CA 0.000 54.724 54.840 -0.194 0.000 0.813 73 L CB 0.000 41.827 42.059 -0.386 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502