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 1nh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNVVLIGKK PVMNYVVAVL TQLTSNDEVI IKARGKAINK AVDVAEMIRN DATA SEQUENCE RFIKDIKIKK IEIGTDKXXX XXXXEVNVST IEIVLAK 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 1.998 122.398 120.400 0.000 0.000 2.398 2 D HA 0.233 4.873 4.640 -0.000 0.000 0.264 2 D C 0.172 176.472 176.300 -0.000 0.000 1.263 2 D CA -0.014 53.986 54.000 -0.000 0.000 1.037 2 D CB 0.290 41.089 40.800 -0.001 0.000 1.101 2 D HN 0.647 nan 8.370 nan 0.000 0.551 3 N N -0.926 117.773 118.700 -0.001 0.000 2.389 3 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 3 N C -1.187 174.322 175.510 -0.003 0.000 1.191 3 N CA -0.475 52.574 53.050 -0.002 0.000 0.885 3 N CB 0.027 38.513 38.487 -0.002 0.000 1.162 3 N HN 0.199 nan 8.380 nan 0.000 0.512 4 V N 0.317 120.229 119.914 -0.002 0.000 2.547 4 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 4 V C -0.135 175.958 176.094 -0.001 0.000 1.040 4 V CA -0.851 61.446 62.300 -0.006 0.000 0.913 4 V CB 2.043 33.861 31.823 -0.008 0.000 0.992 4 V HN 0.008 nan 8.190 nan 0.000 0.449 5 V N 5.680 125.589 119.914 -0.009 0.000 2.443 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 5 V C -0.295 175.770 176.094 -0.048 0.000 1.021 5 V CA -0.461 61.839 62.300 0.001 0.000 0.848 5 V CB 1.601 33.435 31.823 0.018 0.000 0.998 5 V HN 0.640 nan 8.190 nan 0.000 0.424 6 L N 5.815 127.014 121.223 -0.040 0.000 2.283 6 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 6 L C -0.220 176.508 176.870 -0.237 0.000 1.073 6 L CA -0.327 54.459 54.840 -0.091 0.000 0.822 6 L CB 0.629 42.668 42.059 -0.032 0.000 1.186 6 L HN 0.416 nan 8.230 nan 0.000 0.436 7 I N 3.289 123.621 120.570 -0.398 0.000 2.337 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 7 I C 0.892 176.731 176.117 -0.462 0.000 1.046 7 I CA 0.385 61.188 61.300 -0.829 0.000 1.324 7 I CB 0.652 38.284 38.000 -0.613 0.000 1.409 7 I HN 0.685 nan 8.210 nan 0.000 0.494 8 G N 6.300 114.891 108.800 -0.347 0.000 3.356 8 G HA2 0.261 4.221 3.960 -0.000 0.000 0.178 8 G HA3 0.261 4.221 3.960 -0.000 0.000 0.178 8 G C 0.621 175.605 174.900 0.141 0.000 1.130 8 G CA -0.175 44.927 45.100 0.002 0.000 0.800 8 G HN 0.371 nan 8.290 nan 0.000 0.669 9 K N 0.698 121.196 120.400 0.163 0.000 2.459 9 K HA 0.147 4.467 4.320 -0.000 0.000 0.193 9 K C 0.813 177.503 176.600 0.149 0.000 1.030 9 K CA 0.204 56.570 56.287 0.133 0.000 1.026 9 K CB 0.064 32.608 32.500 0.073 0.000 0.809 9 K HN 0.246 nan 8.250 nan 0.000 0.504 10 K N 1.498 122.021 120.400 0.205 0.000 2.230 10 K HA 0.116 4.436 4.320 -0.000 0.000 0.253 10 K C -2.432 174.162 176.600 -0.009 0.000 1.008 10 K CA -1.596 54.678 56.287 -0.022 0.000 0.910 10 K CB -0.248 32.048 32.500 -0.340 0.000 0.994 10 K HN -0.173 nan 8.250 nan 0.000 0.495 11 P HA -0.059 nan 4.420 nan 0.000 0.269 11 P C 0.920 178.202 177.300 -0.030 0.000 1.209 11 P CA -0.068 63.014 63.100 -0.030 0.000 0.776 11 P CB 0.527 32.199 31.700 -0.047 0.000 0.876 12 V N 2.084 122.043 119.914 0.075 0.000 2.313 12 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 12 V C 2.187 178.317 176.094 0.060 0.000 1.070 12 V CA 2.157 64.537 62.300 0.134 0.000 1.057 12 V CB -0.984 30.902 31.823 0.104 0.000 0.653 12 V HN 0.604 nan 8.190 nan 0.000 0.450 13 M N 0.644 120.244 119.600 0.000 0.000 2.213 13 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 13 M C 1.714 177.957 176.300 -0.096 0.000 1.062 13 M CA 1.673 56.957 55.300 -0.027 0.000 1.105 13 M CB -1.091 31.502 32.600 -0.012 0.000 1.385 13 M HN 0.418 nan 8.290 nan 0.000 0.417 14 N N -1.015 117.571 118.700 -0.190 0.000 2.104 14 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 14 N C 1.477 176.811 175.510 -0.294 0.000 1.024 14 N CA 1.755 54.629 53.050 -0.294 0.000 0.853 14 N CB -0.589 37.620 38.487 -0.463 0.000 1.008 14 N HN 0.557 nan 8.380 nan 0.000 0.424 15 Y N -0.219 120.057 120.300 -0.040 0.000 2.314 15 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 15 Y C 2.233 178.089 175.900 -0.075 0.000 1.129 15 Y CA 0.129 58.201 58.100 -0.046 0.000 1.201 15 Y CB -0.118 38.323 38.460 -0.031 0.000 0.999 15 Y HN -0.127 nan 8.280 nan 0.000 0.541 16 V N -0.748 119.184 119.914 0.030 0.000 2.295 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 16 V C 2.128 178.113 176.094 -0.181 0.000 1.049 16 V CA 1.659 63.898 62.300 -0.101 0.000 1.024 16 V CB -0.636 31.090 31.823 -0.162 0.000 0.648 16 V HN 0.239 nan 8.190 nan 0.000 0.447 17 V N 0.200 120.023 119.914 -0.151 0.000 2.427 17 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 17 V C 2.652 178.692 176.094 -0.089 0.000 1.051 17 V CA 1.819 64.034 62.300 -0.142 0.000 1.048 17 V CB -1.064 30.693 31.823 -0.109 0.000 0.666 17 V HN 0.557 nan 8.190 nan 0.000 0.456 18 A N -0.205 122.587 122.820 -0.047 0.000 1.933 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 18 A C 2.388 179.967 177.584 -0.008 0.000 1.175 18 A CA 1.939 53.972 52.037 -0.006 0.000 0.628 18 A CB -0.599 18.437 19.000 0.060 0.000 0.814 18 A HN 0.334 nan 8.150 nan 0.000 0.444 19 V N 0.156 120.061 119.914 -0.014 0.000 2.358 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 19 V C 2.544 178.606 176.094 -0.052 0.000 1.047 19 V CA 1.846 64.130 62.300 -0.026 0.000 1.035 19 V CB -0.711 31.093 31.823 -0.031 0.000 0.658 19 V HN 0.569 nan 8.190 nan 0.000 0.452 20 L N -0.455 120.709 121.223 -0.098 0.000 2.083 20 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 20 L C 2.626 179.464 176.870 -0.054 0.000 1.083 20 L CA 1.882 56.663 54.840 -0.098 0.000 0.752 20 L CB -1.023 40.937 42.059 -0.165 0.000 0.899 20 L HN 0.345 nan 8.230 nan 0.000 0.433 21 T N -1.042 113.484 114.554 -0.048 0.000 2.684 21 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 21 T C 1.938 176.627 174.700 -0.017 0.000 1.036 21 T CA 1.158 63.241 62.100 -0.028 0.000 1.148 21 T CB -0.119 68.734 68.868 -0.025 0.000 0.863 21 T HN 0.317 nan 8.240 nan 0.000 0.436 22 Q N 0.206 119.998 119.800 -0.015 0.000 2.119 22 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 22 Q C 2.169 178.164 176.000 -0.008 0.000 0.972 22 Q CA 0.807 56.605 55.803 -0.008 0.000 0.847 22 Q CB -0.426 28.309 28.738 -0.005 0.000 0.903 22 Q HN 0.339 nan 8.270 nan 0.000 0.433 23 L N 1.201 122.417 121.223 -0.011 0.000 2.456 23 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 23 L C 2.355 179.224 176.870 -0.002 0.000 1.148 23 L CA 1.746 56.583 54.840 -0.005 0.000 0.825 23 L CB -1.235 40.820 42.059 -0.006 0.000 0.937 23 L HN 0.336 nan 8.230 nan 0.000 0.450 24 T N -6.132 108.419 114.554 -0.005 0.000 2.985 24 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 24 T C 1.663 176.363 174.700 0.000 0.000 1.076 24 T CA 1.213 63.312 62.100 -0.001 0.000 1.135 24 T CB -0.037 68.829 68.868 -0.004 0.000 0.890 24 T HN 0.185 nan 8.240 nan 0.000 0.480 25 S N 0.908 116.607 115.700 -0.001 0.000 2.540 25 S HA 0.346 4.816 4.470 -0.000 0.000 0.222 25 S C -0.078 174.523 174.600 0.000 0.000 1.008 25 S CA -0.681 57.519 58.200 -0.000 0.000 0.939 25 S CB 0.116 63.316 63.200 -0.001 0.000 0.865 25 S HN 0.612 nan 8.310 nan 0.000 0.499 26 N N 0.489 119.189 118.700 0.000 0.000 2.262 26 N HA 0.381 5.121 4.740 -0.000 0.000 0.295 26 N C -0.999 174.512 175.510 0.002 0.000 1.161 26 N CA -0.572 52.479 53.050 0.001 0.000 0.767 26 N CB 1.335 39.822 38.487 -0.000 0.000 1.499 26 N HN -0.231 nan 8.380 nan 0.000 0.476 27 D N 0.281 120.682 120.400 0.003 0.000 2.350 27 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 27 D C -0.597 175.706 176.300 0.004 0.000 1.031 27 D CA 0.873 54.876 54.000 0.005 0.000 0.861 27 D CB 0.393 41.196 40.800 0.005 0.000 0.926 27 D HN 0.477 nan 8.370 nan 0.000 0.520 28 E N -0.287 119.914 120.200 0.002 0.000 2.293 28 E HA 0.515 4.865 4.350 -0.000 0.000 0.270 28 E C -1.207 175.393 176.600 -0.000 0.000 0.879 28 E CA -0.721 55.680 56.400 0.001 0.000 0.756 28 E CB 3.263 32.963 29.700 0.001 0.000 1.208 28 E HN -0.274 nan 8.360 nan 0.000 0.428 29 V N 3.493 123.406 119.914 -0.001 0.000 2.760 29 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 29 V C -0.594 175.496 176.094 -0.006 0.000 1.077 29 V CA -0.698 61.599 62.300 -0.004 0.000 0.910 29 V CB 1.856 33.676 31.823 -0.005 0.000 1.008 29 V HN 0.585 nan 8.190 nan 0.000 0.424 30 I N 5.210 125.775 120.570 -0.009 0.000 2.330 30 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 30 I C -0.533 175.571 176.117 -0.022 0.000 1.001 30 I CA -0.234 61.057 61.300 -0.014 0.000 1.193 30 I CB 1.331 39.324 38.000 -0.013 0.000 1.345 30 I HN 0.414 nan 8.210 nan 0.000 0.461 31 I N 7.239 127.792 120.570 -0.029 0.000 2.321 31 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 31 I C -0.120 175.963 176.117 -0.056 0.000 0.998 31 I CA -0.477 60.794 61.300 -0.048 0.000 1.227 31 I CB 0.837 38.808 38.000 -0.048 0.000 1.368 31 I HN 0.480 nan 8.210 nan 0.000 0.466 32 K N 5.363 125.719 120.400 -0.073 0.000 2.316 32 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 32 K C -1.090 175.451 176.600 -0.099 0.000 0.934 32 K CA -0.783 55.463 56.287 -0.069 0.000 0.802 32 K CB 2.815 35.285 32.500 -0.052 0.000 1.171 32 K HN 0.690 nan 8.250 nan 0.000 0.426 33 A N 2.345 125.115 122.820 -0.083 0.000 2.612 33 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 33 A C -1.397 176.151 177.584 -0.060 0.000 1.075 33 A CA -0.915 51.066 52.037 -0.093 0.000 0.680 33 A CB 1.507 20.438 19.000 -0.115 0.000 1.279 33 A HN 0.702 nan 8.150 nan 0.000 0.411 34 R N 0.065 120.534 120.500 -0.052 0.000 2.837 34 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 34 R C 0.796 177.079 176.300 -0.028 0.000 0.993 34 R CA -0.180 55.899 56.100 -0.034 0.000 0.931 34 R CB 1.765 32.048 30.300 -0.027 0.000 1.206 34 R HN 2.071 nan 8.270 nan 0.000 0.474 35 G N 1.916 110.704 108.800 -0.020 0.000 2.634 35 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.309 35 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.309 35 G C 0.734 175.626 174.900 -0.014 0.000 1.265 35 G CA 0.938 46.030 45.100 -0.014 0.000 0.998 35 G HN 0.672 nan 8.290 nan 0.000 0.551 36 K N 1.203 121.597 120.400 -0.010 0.000 2.360 36 K HA 0.234 4.554 4.320 -0.000 0.000 0.201 36 K C 2.638 179.231 176.600 -0.010 0.000 1.046 36 K CA 1.674 57.957 56.287 -0.006 0.000 0.945 36 K CB -0.442 32.058 32.500 0.000 0.000 0.750 36 K HN 0.753 nan 8.250 nan 0.000 0.464 37 A N 0.772 123.579 122.820 -0.021 0.000 2.206 37 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 37 A C 1.745 179.299 177.584 -0.051 0.000 1.158 37 A CA 0.350 52.364 52.037 -0.039 0.000 0.761 37 A CB -0.335 18.626 19.000 -0.066 0.000 0.801 37 A HN 0.303 nan 8.150 nan 0.000 0.473 38 I N 1.405 121.952 120.570 -0.038 0.000 2.208 38 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 38 I C 2.450 178.550 176.117 -0.027 0.000 1.097 38 I CA 1.599 62.878 61.300 -0.036 0.000 1.363 38 I CB -0.410 37.575 38.000 -0.025 0.000 1.051 38 I HN 0.598 nan 8.210 nan 0.000 0.413 39 N N 1.482 120.172 118.700 -0.016 0.000 2.309 39 N HA -0.250 4.490 4.740 -0.000 0.000 0.182 39 N C 1.729 177.237 175.510 -0.003 0.000 1.018 39 N CA 1.120 54.167 53.050 -0.006 0.000 0.876 39 N CB -0.349 38.139 38.487 0.001 0.000 0.972 39 N HN 0.428 nan 8.380 nan 0.000 0.434 40 K N 0.860 121.255 120.400 -0.008 0.000 2.155 40 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 40 K C 2.101 178.689 176.600 -0.021 0.000 1.052 40 K CA 0.854 57.143 56.287 0.003 0.000 0.948 40 K CB -0.075 32.432 32.500 0.012 0.000 0.728 40 K HN 0.184 nan 8.250 nan 0.000 0.448 41 A N 0.701 123.486 122.820 -0.058 0.000 1.902 41 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 41 A C 2.163 179.730 177.584 -0.029 0.000 1.181 41 A CA 1.488 53.483 52.037 -0.071 0.000 0.623 41 A CB -0.530 18.419 19.000 -0.084 0.000 0.818 41 A HN 0.160 nan 8.150 nan 0.000 0.443 42 V N 0.500 120.404 119.914 -0.016 0.000 2.358 42 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 42 V C 2.148 178.251 176.094 0.014 0.000 1.047 42 V CA 2.147 64.446 62.300 -0.001 0.000 1.035 42 V CB -0.795 31.028 31.823 0.000 0.000 0.658 42 V HN 0.475 nan 8.190 nan 0.000 0.452 43 D N 0.204 120.616 120.400 0.020 0.000 2.123 43 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 43 D C 2.183 178.514 176.300 0.052 0.000 0.992 43 D CA 1.388 55.411 54.000 0.037 0.000 0.833 43 D CB -0.329 40.497 40.800 0.044 0.000 0.954 43 D HN 0.313 nan 8.370 nan 0.000 0.455 44 V N 1.348 121.289 119.914 0.045 0.000 2.295 44 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 44 V C 2.535 178.657 176.094 0.046 0.000 1.049 44 V CA 1.876 64.208 62.300 0.053 0.000 1.024 44 V CB -0.816 31.034 31.823 0.045 0.000 0.648 44 V HN 0.193 nan 8.190 nan 0.000 0.447 45 A N -0.694 122.143 122.820 0.029 0.000 1.933 45 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 45 A C 2.202 179.815 177.584 0.048 0.000 1.175 45 A CA 1.581 53.636 52.037 0.030 0.000 0.628 45 A CB -0.399 18.610 19.000 0.014 0.000 0.814 45 A HN 0.512 nan 8.150 nan 0.000 0.444 46 E N -0.373 119.856 120.200 0.048 0.000 2.106 46 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 46 E C 2.082 178.732 176.600 0.083 0.000 0.984 46 E CA 1.029 57.461 56.400 0.053 0.000 0.806 46 E CB -0.375 29.349 29.700 0.040 0.000 0.750 46 E HN 0.703 nan 8.360 nan 0.000 0.458 47 M N 0.107 119.774 119.600 0.112 0.000 2.117 47 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 47 M C 2.210 178.694 176.300 0.307 0.000 1.065 47 M CA 1.056 56.472 55.300 0.192 0.000 1.114 47 M CB -0.228 32.509 32.600 0.229 0.000 1.361 47 M HN 0.071 nan 8.290 nan 0.000 0.408 48 I N -0.056 120.659 120.570 0.242 0.000 2.163 48 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 48 I C 2.511 178.755 176.117 0.211 0.000 1.085 48 I CA 1.637 63.093 61.300 0.259 0.000 1.347 48 I CB -1.224 36.833 38.000 0.095 0.000 1.044 48 I HN 0.404 nan 8.210 nan 0.000 0.408 49 R N 1.130 121.704 120.500 0.123 0.000 2.075 49 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 49 R C 1.933 178.269 176.300 0.059 0.000 1.126 49 R CA 1.873 58.020 56.100 0.077 0.000 0.963 49 R CB -0.125 30.206 30.300 0.052 0.000 0.858 49 R HN 0.491 nan 8.270 nan 0.000 0.435 50 N N -0.721 118.014 118.700 0.058 0.000 2.250 50 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 50 N C 1.369 176.856 175.510 -0.039 0.000 1.017 50 N CA 0.845 53.903 53.050 0.014 0.000 0.866 50 N CB 0.208 38.702 38.487 0.013 0.000 0.985 50 N HN 0.162 nan 8.380 nan 0.000 0.429 51 R N -1.482 118.975 120.500 -0.071 0.000 2.394 51 R HA 0.232 4.572 4.340 -0.000 0.000 0.220 51 R C 0.524 176.504 176.300 -0.533 0.000 0.887 51 R CA 0.139 56.034 56.100 -0.341 0.000 1.034 51 R CB 0.419 30.384 30.300 -0.559 0.000 1.179 51 R HN 0.130 nan 8.270 nan 0.000 0.561 52 F N -0.115 119.839 119.950 0.007 0.000 2.549 52 F HA 0.372 4.899 4.527 -0.000 0.000 0.275 52 F C 0.824 176.628 175.800 0.006 0.000 0.990 52 F CA -0.022 57.982 58.000 0.007 0.000 1.274 52 F CB 0.751 39.757 39.000 0.009 0.000 1.064 52 F HN -0.259 nan 8.300 nan 0.000 0.715 53 I N 0.943 121.636 120.570 0.204 0.000 2.750 53 I HA 0.188 4.358 4.170 -0.000 0.000 0.279 53 I C 0.521 176.682 176.117 0.074 0.000 1.206 53 I CA -0.254 61.113 61.300 0.112 0.000 1.101 53 I CB 1.006 39.064 38.000 0.096 0.000 1.431 53 I HN 0.045 nan 8.210 nan 0.000 0.551 54 K N 1.836 122.264 120.400 0.048 0.000 2.286 54 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 54 K C 1.360 177.975 176.600 0.025 0.000 1.045 54 K CA 1.608 57.911 56.287 0.028 0.000 0.935 54 K CB -0.014 32.491 32.500 0.008 0.000 0.737 54 K HN 0.665 nan 8.250 nan 0.000 0.460 55 D N 0.710 121.126 120.400 0.026 0.000 2.355 55 D HA -0.074 4.566 4.640 -0.000 0.000 0.218 55 D C 0.728 177.042 176.300 0.023 0.000 1.004 55 D CA -0.109 53.903 54.000 0.021 0.000 0.880 55 D CB -0.182 40.629 40.800 0.019 0.000 0.911 55 D HN 0.033 nan 8.370 nan 0.000 0.528 56 I N 1.383 121.971 120.570 0.030 0.000 2.845 56 I HA -0.063 4.107 4.170 -0.000 0.000 0.296 56 I C -0.058 176.072 176.117 0.022 0.000 1.216 56 I CA 0.428 61.745 61.300 0.029 0.000 1.438 56 I CB 0.346 38.370 38.000 0.040 0.000 1.342 56 I HN -0.222 nan 8.210 nan 0.000 0.577 57 K N 7.212 127.623 120.400 0.017 0.000 2.203 57 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 57 K C -0.883 175.724 176.600 0.012 0.000 0.944 57 K CA -0.331 55.964 56.287 0.013 0.000 0.829 57 K CB 1.401 33.907 32.500 0.010 0.000 1.125 57 K HN 0.420 nan 8.250 nan 0.000 0.430 58 I N 2.960 123.536 120.570 0.010 0.000 2.287 58 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 58 I C 1.281 177.400 176.117 0.005 0.000 1.069 58 I CA -0.214 61.090 61.300 0.007 0.000 1.237 58 I CB 0.825 38.829 38.000 0.007 0.000 1.418 58 I HN 0.657 nan 8.210 nan 0.000 0.481 59 K N 5.791 126.193 120.400 0.004 0.000 2.155 59 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 59 K C 0.537 177.138 176.600 0.001 0.000 1.052 59 K CA 1.179 57.467 56.287 0.002 0.000 0.948 59 K CB 0.403 32.904 32.500 0.002 0.000 0.728 59 K HN 0.528 nan 8.250 nan 0.000 0.448 60 K N -0.047 120.353 120.400 -0.001 0.000 2.598 60 K HA 0.324 4.644 4.320 -0.000 0.000 0.271 60 K C -1.890 174.708 176.600 -0.004 0.000 0.947 60 K CA -0.611 55.675 56.287 -0.002 0.000 0.854 60 K CB 1.323 33.821 32.500 -0.003 0.000 1.401 60 K HN -0.030 nan 8.250 nan 0.000 0.415 61 I N 2.382 122.949 120.570 -0.004 0.000 2.534 61 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 61 I C -1.160 174.953 176.117 -0.007 0.000 1.077 61 I CA -0.578 60.718 61.300 -0.006 0.000 1.051 61 I CB 2.217 40.214 38.000 -0.005 0.000 1.234 61 I HN 0.637 nan 8.210 nan 0.000 0.425 62 E N 7.277 127.472 120.200 -0.009 0.000 2.292 62 E HA 0.639 4.989 4.350 -0.000 0.000 0.272 62 E C -1.547 175.047 176.600 -0.011 0.000 0.881 62 E CA -0.685 55.709 56.400 -0.009 0.000 0.754 62 E CB 2.661 32.355 29.700 -0.009 0.000 1.201 62 E HN 0.627 nan 8.360 nan 0.000 0.425 63 I N 0.310 120.875 120.570 -0.009 0.000 2.797 63 I HA 0.970 5.140 4.170 -0.000 0.000 0.307 63 I C 0.096 176.207 176.117 -0.010 0.000 1.033 63 I CA -0.642 60.652 61.300 -0.011 0.000 1.071 63 I CB 2.113 40.107 38.000 -0.009 0.000 1.255 63 I HN 0.605 nan 8.210 nan 0.000 0.445 64 G N 1.930 110.724 108.800 -0.010 0.000 2.570 64 G HA2 0.601 4.561 3.960 -0.000 0.000 0.310 64 G HA3 0.601 4.561 3.960 -0.000 0.000 0.310 64 G C -1.565 173.329 174.900 -0.009 0.000 1.266 64 G CA -0.511 44.584 45.100 -0.009 0.000 0.825 64 G HN 0.659 nan 8.290 nan 0.000 0.483 65 T N 0.975 115.524 114.554 -0.008 0.000 2.881 65 T HA 0.648 4.998 4.350 -0.000 0.000 0.290 65 T C -1.372 173.323 174.700 -0.008 0.000 1.000 65 T CA -0.419 61.676 62.100 -0.008 0.000 0.978 65 T CB 2.050 70.914 68.868 -0.006 0.000 0.997 65 T HN 0.395 nan 8.240 nan 0.000 0.443 66 D N 1.343 121.738 120.400 -0.009 0.000 2.592 66 D HA 0.724 5.364 4.640 -0.000 0.000 0.259 66 D C -0.064 176.232 176.300 -0.007 0.000 1.144 66 D CA -0.589 53.406 54.000 -0.008 0.000 1.080 66 D CB 1.378 42.172 40.800 -0.010 0.000 1.225 66 D HN 0.372 nan 8.370 nan 0.000 0.619 76 V N 1.289 121.202 119.914 -0.002 0.000 2.789 76 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 76 V C -0.468 175.624 176.094 -0.003 0.000 1.073 76 V CA -1.521 60.777 62.300 -0.002 0.000 0.921 76 V CB 1.878 33.700 31.823 -0.002 0.000 1.009 76 V HN 0.404 nan 8.190 nan 0.000 0.426 77 N N 1.537 120.235 118.700 -0.003 0.000 2.530 77 N HA 0.599 5.339 4.740 -0.000 0.000 0.277 77 N C -0.802 174.705 175.510 -0.005 0.000 1.168 77 N CA -0.145 52.903 53.050 -0.004 0.000 0.979 77 N CB 2.217 40.701 38.487 -0.004 0.000 1.141 77 N HN 0.545 nan 8.380 nan 0.000 0.459 78 V N 0.596 120.507 119.914 -0.006 0.000 2.733 78 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 78 V C -0.329 175.759 176.094 -0.009 0.000 1.084 78 V CA -0.575 61.720 62.300 -0.007 0.000 0.905 78 V CB 1.899 33.717 31.823 -0.008 0.000 1.010 78 V HN 0.690 nan 8.190 nan 0.000 0.424 79 S N 3.962 119.656 115.700 -0.010 0.000 2.576 79 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 79 S C 0.095 174.685 174.600 -0.015 0.000 1.339 79 S CA 0.197 58.391 58.200 -0.011 0.000 1.039 79 S CB 0.989 64.183 63.200 -0.010 0.000 0.902 79 S HN 1.132 nan 8.310 nan 0.000 0.516 80 T N 0.042 114.586 114.554 -0.016 0.000 2.906 80 T HA 0.781 5.131 4.350 -0.000 0.000 0.295 80 T C -0.660 174.027 174.700 -0.021 0.000 1.075 80 T CA -0.746 61.342 62.100 -0.021 0.000 1.005 80 T CB 1.181 70.037 68.868 -0.020 0.000 1.136 80 T HN 0.541 nan 8.240 nan 0.000 0.498 81 I N 0.263 120.817 120.570 -0.027 0.000 2.769 81 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 81 I C -1.511 174.588 176.117 -0.030 0.000 1.128 81 I CA -0.788 60.497 61.300 -0.025 0.000 1.031 81 I CB 2.263 40.247 38.000 -0.026 0.000 1.235 81 I HN 0.983 nan 8.210 nan 0.000 0.423 82 E N 7.292 127.478 120.200 -0.024 0.000 2.260 82 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 82 E C -1.833 174.755 176.600 -0.020 0.000 0.887 82 E CA -0.564 55.822 56.400 -0.025 0.000 0.777 82 E CB 1.727 31.415 29.700 -0.020 0.000 1.205 82 E HN 0.520 nan 8.360 nan 0.000 0.414 83 I N 4.400 124.957 120.570 -0.022 0.000 2.389 83 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 83 I C -0.700 175.410 176.117 -0.012 0.000 0.999 83 I CA -1.094 60.197 61.300 -0.015 0.000 1.129 83 I CB 1.884 39.875 38.000 -0.015 0.000 1.288 83 I HN 0.272 nan 8.210 nan 0.000 0.444 84 V N 7.386 127.295 119.914 -0.008 0.000 2.350 84 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 84 V C 0.148 176.241 176.094 -0.001 0.000 1.028 84 V CA -0.457 61.840 62.300 -0.005 0.000 0.860 84 V CB 1.378 33.199 31.823 -0.004 0.000 0.990 84 V HN 0.485 nan 8.190 nan 0.000 0.453 85 L N 4.603 125.826 121.223 0.000 0.000 2.309 85 L HA 0.878 5.218 4.340 -0.000 0.000 0.282 85 L C 0.243 177.116 176.870 0.006 0.000 1.036 85 L CA -0.297 54.546 54.840 0.005 0.000 0.806 85 L CB 1.638 43.702 42.059 0.008 0.000 1.220 85 L HN 0.727 nan 8.230 nan 0.000 0.429 86 A N 3.454 126.279 122.820 0.008 0.000 2.449 86 A HA 0.632 4.952 4.320 -0.000 0.000 0.302 86 A C -0.754 176.837 177.584 0.011 0.000 1.048 86 A CA -0.796 51.246 52.037 0.008 0.000 0.708 86 A CB 1.554 20.557 19.000 0.006 0.000 1.274 86 A HN 0.702 nan 8.150 nan 0.000 0.410 87 K N 0.000 120.407 120.400 0.011 0.000 2.780 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K CA 0.000 56.295 56.287 0.013 0.000 0.838 87 K CB 0.000 32.508 32.500 0.013 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543