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 3kbx_1_B DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYX SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.562 177.584 -0.036 0.000 1.274 4 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 4 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 5 A N -1.514 121.289 122.820 -0.029 0.000 2.602 5 A HA 0.565 4.885 4.320 -0.000 0.000 0.301 5 A C -0.340 177.235 177.584 -0.016 0.000 0.972 5 A CA 0.878 52.900 52.037 -0.025 0.000 0.704 5 A CB -0.079 18.907 19.000 -0.023 0.000 1.264 5 A HN 2.339 nan 8.150 nan 0.000 0.410 6 D N -0.391 120.002 120.400 -0.013 0.000 3.076 6 D HA -0.141 4.499 4.640 -0.000 0.000 0.218 6 D C 0.539 176.837 176.300 -0.005 0.000 1.156 6 D CA 2.526 56.522 54.000 -0.007 0.000 0.921 6 D CB -1.221 39.575 40.800 -0.005 0.000 1.113 6 D HN 1.630 nan 8.370 nan 0.000 0.418 7 T N -2.498 112.051 114.554 -0.009 0.000 2.881 7 T HA 0.706 5.056 4.350 -0.000 0.000 0.278 7 T C -2.044 172.657 174.700 0.002 0.000 0.982 7 T CA -1.285 60.812 62.100 -0.006 0.000 0.989 7 T CB 1.451 70.311 68.868 -0.014 0.000 1.058 7 T HN -0.157 nan 8.240 nan 0.000 0.529 8 P HA 0.274 nan 4.420 nan 0.000 0.269 8 P C -0.404 176.910 177.300 0.024 0.000 1.209 8 P CA -0.288 62.825 63.100 0.023 0.000 0.776 8 P CB 0.324 32.042 31.700 0.031 0.000 0.876 9 T N -0.158 114.416 114.554 0.034 0.000 2.794 9 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 9 T C -0.156 174.583 174.700 0.065 0.000 0.987 9 T CA -0.832 61.292 62.100 0.041 0.000 0.993 9 T CB 0.541 69.427 68.868 0.030 0.000 0.939 9 T HN 0.435 nan 8.240 nan 0.000 0.449 10 A N 3.226 126.105 122.820 0.099 0.000 2.450 10 A HA 0.569 4.889 4.320 -0.000 0.000 0.255 10 A C 0.286 177.892 177.584 0.038 0.000 1.096 10 A CA -0.556 51.548 52.037 0.111 0.000 0.778 10 A CB -0.515 18.619 19.000 0.224 0.000 1.031 10 A HN 1.029 nan 8.150 nan 0.000 0.494 11 c N 1.398 119.976 118.600 -0.036 0.000 2.698 11 c HA 0.530 5.100 4.570 -0.000 0.000 0.309 11 c C 0.008 173.885 174.090 -0.354 0.000 1.186 11 c CA -0.762 55.429 56.329 -0.231 0.000 1.474 11 c CB 0.918 43.224 42.510 -0.341 0.000 2.020 11 c HN 0.887 nan 8.230 nan 0.000 0.474 12 c N 2.070 120.403 118.600 -0.446 0.000 2.307 12 c HA 0.514 5.084 4.570 -0.000 0.000 0.340 12 c C 0.573 174.249 174.090 -0.690 0.000 1.275 12 c CA -0.164 55.929 56.329 -0.395 0.000 1.811 12 c CB -0.791 41.620 42.510 -0.164 0.000 2.372 12 c HN 0.925 nan 8.230 nan 0.000 0.531 13 F N 1.251 121.081 119.950 -0.201 0.000 2.728 13 F HA 0.195 4.722 4.527 -0.000 0.000 0.314 13 F C 1.278 176.889 175.800 -0.315 0.000 1.094 13 F CA 0.063 57.931 58.000 -0.219 0.000 1.217 13 F CB 0.120 39.050 39.000 -0.116 0.000 1.056 13 F HN 0.624 nan 8.300 nan 0.000 0.577 14 S N -1.674 113.871 115.700 -0.259 0.000 2.570 14 S HA 0.720 5.190 4.470 -0.000 0.000 0.270 14 S C -1.504 172.878 174.600 -0.363 0.000 1.149 14 S CA -0.693 57.319 58.200 -0.315 0.000 0.837 14 S CB 2.025 65.181 63.200 -0.073 0.000 1.124 14 S HN -0.028 nan 8.310 nan 0.000 0.465 15 Y N -0.034 120.294 120.300 0.047 0.000 2.562 15 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 15 Y C 0.944 176.895 175.900 0.085 0.000 1.025 15 Y CA -1.016 57.113 58.100 0.049 0.000 1.082 15 Y CB 1.290 39.765 38.460 0.025 0.000 1.264 15 Y HN 0.804 nan 8.280 nan 0.000 0.478 16 T N 0.702 115.440 114.554 0.308 0.000 2.940 16 T HA 0.104 4.454 4.350 -0.000 0.000 0.309 16 T C 1.034 175.864 174.700 0.216 0.000 1.056 16 T CA 0.376 62.621 62.100 0.241 0.000 1.137 16 T CB 0.340 69.375 68.868 0.279 0.000 0.976 16 T HN 0.840 nan 8.240 nan 0.000 0.547 17 S N 5.579 121.365 115.700 0.144 0.000 2.336 17 S HA -0.027 4.443 4.470 -0.000 0.000 0.214 17 S C 1.033 175.688 174.600 0.092 0.000 1.032 17 S CA 0.508 58.773 58.200 0.108 0.000 1.001 17 S CB -0.320 62.921 63.200 0.068 0.000 0.953 17 S HN 0.914 nan 8.310 nan 0.000 0.430 18 R N 1.587 122.109 120.500 0.038 0.000 2.573 18 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 18 R C -0.360 175.826 176.300 -0.191 0.000 1.009 18 R CA -0.744 55.320 56.100 -0.060 0.000 1.059 18 R CB 0.589 30.842 30.300 -0.079 0.000 1.112 18 R HN 0.289 nan 8.270 nan 0.000 0.517 19 Q N 2.153 121.668 119.800 -0.474 0.000 2.255 19 Q HA 0.076 4.416 4.340 -0.000 0.000 0.280 19 Q C -0.472 175.065 176.000 -0.771 0.000 1.068 19 Q CA -0.093 55.033 55.803 -1.129 0.000 0.911 19 Q CB 0.477 28.464 28.738 -1.252 0.000 1.157 19 Q HN 0.514 nan 8.270 nan 0.000 0.380 20 I N 8.071 128.167 120.570 -0.791 0.000 2.587 20 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 20 I C -1.893 173.988 176.117 -0.393 0.000 1.134 20 I CA -1.843 59.233 61.300 -0.372 0.000 1.410 20 I CB 0.270 38.207 38.000 -0.104 0.000 1.392 20 I HN 0.493 nan 8.210 nan 0.000 0.545 21 P HA -0.117 nan 4.420 nan 0.000 0.263 21 P C 0.319 177.332 177.300 -0.478 0.000 1.175 21 P CA 0.286 63.004 63.100 -0.638 0.000 0.761 21 P CB 0.526 31.474 31.700 -1.254 0.000 0.794 22 Q N 3.458 123.037 119.800 -0.367 0.000 2.167 22 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 22 Q C 1.250 177.058 176.000 -0.319 0.000 0.970 22 Q CA 1.219 56.697 55.803 -0.541 0.000 0.855 22 Q CB -0.172 28.131 28.738 -0.726 0.000 0.911 22 Q HN 0.461 nan 8.270 nan 0.000 0.438 23 N N -0.426 118.150 118.700 -0.207 0.000 2.413 23 N HA -0.076 4.664 4.740 -0.000 0.000 0.207 23 N C 0.397 176.057 175.510 0.250 0.000 1.206 23 N CA 0.347 53.388 53.050 -0.016 0.000 0.832 23 N CB -0.262 38.228 38.487 0.005 0.000 1.037 23 N HN 0.365 nan 8.380 nan 0.000 0.467 24 F N -0.018 119.895 119.950 -0.062 0.000 2.678 24 F HA 0.271 4.798 4.527 -0.000 0.000 0.291 24 F C 0.674 176.476 175.800 0.003 0.000 1.123 24 F CA -0.769 57.218 58.000 -0.020 0.000 1.395 24 F CB 0.533 39.526 39.000 -0.012 0.000 1.121 24 F HN -0.061 nan 8.300 nan 0.000 0.592 25 I N 1.102 121.768 120.570 0.161 0.000 2.648 25 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 25 I C 0.995 177.193 176.117 0.136 0.000 1.153 25 I CA 0.283 61.661 61.300 0.131 0.000 1.426 25 I CB 0.594 38.607 38.000 0.021 0.000 1.381 25 I HN 0.031 nan 8.210 nan 0.000 0.571 26 A N 4.143 127.071 122.820 0.180 0.000 2.074 26 A HA 0.264 4.584 4.320 -0.000 0.000 0.200 26 A C 0.491 178.187 177.584 0.188 0.000 1.335 26 A CA 0.392 52.519 52.037 0.150 0.000 0.922 26 A CB 0.445 19.519 19.000 0.123 0.000 0.972 26 A HN 0.677 nan 8.150 nan 0.000 0.475 27 D N -3.430 117.132 120.400 0.270 0.000 2.779 27 D HA 0.482 5.122 4.640 -0.000 0.000 0.331 27 D C -1.786 174.787 176.300 0.455 0.000 1.331 27 D CA -0.035 54.145 54.000 0.300 0.000 0.866 27 D CB 1.293 42.207 40.800 0.189 0.000 1.409 27 D HN 0.270 nan 8.370 nan 0.000 0.486 28 Y N -0.485 119.948 120.300 0.222 0.000 2.641 28 Y HA 0.654 5.204 4.550 -0.000 0.000 0.333 28 Y C -2.012 173.969 175.900 0.135 0.000 1.174 28 Y CA -1.278 56.875 58.100 0.089 0.000 1.057 28 Y CB 0.855 39.322 38.460 0.012 0.000 1.322 28 Y HN 0.357 nan 8.280 nan 0.000 0.457 29 F N -0.436 119.368 119.950 -0.245 0.000 2.686 29 F HA 0.753 5.280 4.527 -0.000 0.000 0.311 29 F C -1.713 174.044 175.800 -0.072 0.000 1.128 29 F CA -1.298 56.490 58.000 -0.353 0.000 0.946 29 F CB 1.758 40.597 39.000 -0.267 0.000 1.336 29 F HN 0.582 nan 8.300 nan 0.000 0.457 30 E N 1.480 121.762 120.200 0.136 0.000 2.191 30 E HA 0.353 4.703 4.350 -0.000 0.000 0.278 30 E C -0.466 176.204 176.600 0.116 0.000 0.972 30 E CA -0.878 55.541 56.400 0.031 0.000 0.804 30 E CB 1.844 31.589 29.700 0.074 0.000 1.110 30 E HN 0.775 nan 8.360 nan 0.000 0.394 31 T N -0.054 114.485 114.554 -0.025 0.000 2.860 31 T HA 0.049 4.399 4.350 -0.000 0.000 0.299 31 T C 0.676 175.413 174.700 0.062 0.000 1.045 31 T CA -0.779 61.355 62.100 0.056 0.000 1.071 31 T CB 1.376 70.215 68.868 -0.049 0.000 0.985 31 T HN 0.320 nan 8.240 nan 0.000 0.537 32 S N 0.771 116.514 115.700 0.071 0.000 2.563 32 S HA 0.066 4.536 4.470 -0.000 0.000 0.284 32 S C 1.655 176.260 174.600 0.010 0.000 1.331 32 S CA -0.123 58.099 58.200 0.036 0.000 1.047 32 S CB -0.051 63.166 63.200 0.030 0.000 0.859 32 S HN 1.063 nan 8.310 nan 0.000 0.514 33 S N 3.367 119.072 115.700 0.008 0.000 2.555 33 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 33 S C 1.432 176.032 174.600 0.001 0.000 0.978 33 S CA 0.667 58.868 58.200 0.001 0.000 0.934 33 S CB -0.317 62.885 63.200 0.003 0.000 0.766 33 S HN 0.837 nan 8.310 nan 0.000 0.533 34 Q N 0.088 119.891 119.800 0.005 0.000 2.230 34 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 34 Q C 0.547 176.551 176.000 0.006 0.000 0.963 34 Q CA 0.437 56.246 55.803 0.009 0.000 0.866 34 Q CB -0.283 28.463 28.738 0.013 0.000 0.931 34 Q HN 0.573 nan 8.270 nan 0.000 0.452 35 c N 1.244 119.836 118.600 -0.014 0.000 2.657 35 c HA -0.030 4.540 4.570 -0.000 0.000 0.420 35 c C 2.214 176.283 174.090 -0.035 0.000 1.323 35 c CA 0.165 56.465 56.329 -0.050 0.000 1.894 35 c CB 0.495 42.933 42.510 -0.121 0.000 2.681 35 c HN 0.561 nan 8.230 nan 0.000 0.613 36 S N 1.531 117.221 115.700 -0.018 0.000 2.428 36 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 36 S C 0.444 175.044 174.600 -0.000 0.000 1.014 36 S CA 0.963 59.178 58.200 0.025 0.000 0.957 36 S CB -0.033 63.230 63.200 0.104 0.000 0.784 36 S HN 0.804 nan 8.310 nan 0.000 0.499 37 K N 1.862 122.223 120.400 -0.064 0.000 2.203 37 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 37 K C -3.054 173.533 176.600 -0.022 0.000 0.944 37 K CA -2.515 53.755 56.287 -0.028 0.000 0.829 37 K CB 1.353 33.815 32.500 -0.063 0.000 1.125 37 K HN 0.079 nan 8.250 nan 0.000 0.430 38 P HA 0.225 nan 4.420 nan 0.000 0.274 38 P C -0.711 176.607 177.300 0.030 0.000 1.231 38 P CA -0.409 62.689 63.100 -0.004 0.000 0.790 38 P CB 0.934 32.614 31.700 -0.033 0.000 0.951 39 G N -0.188 108.586 108.800 -0.043 0.000 2.732 39 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 39 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 39 G C -1.957 172.831 174.900 -0.187 0.000 1.448 39 G CA -0.430 44.641 45.100 -0.049 0.000 0.911 39 G HN 0.365 nan 8.290 nan 0.000 0.528 40 V N 1.768 121.517 119.914 -0.276 0.000 2.540 40 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 40 V C -0.255 175.538 176.094 -0.502 0.000 1.035 40 V CA -0.647 61.385 62.300 -0.447 0.000 0.873 40 V CB 1.734 33.193 31.823 -0.607 0.000 0.992 40 V HN 0.644 nan 8.190 nan 0.000 0.428 41 I N 4.852 125.029 120.570 -0.655 0.000 2.354 41 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 41 I C -0.807 175.067 176.117 -0.405 0.000 1.007 41 I CA -0.197 60.791 61.300 -0.519 0.000 1.167 41 I CB 1.091 38.628 38.000 -0.772 0.000 1.320 41 I HN 0.394 nan 8.210 nan 0.000 0.458 42 F N 6.121 126.081 119.950 0.018 0.000 2.384 42 F HA 0.354 4.881 4.527 0.000 0.000 0.338 42 F C 0.060 175.943 175.800 0.138 0.000 1.103 42 F CA -0.531 57.553 58.000 0.139 0.000 1.157 42 F CB 1.068 40.197 39.000 0.215 0.000 1.167 42 F HN 0.241 nan 8.300 nan 0.000 0.529 43 L N 2.512 123.966 121.223 0.384 0.000 2.295 43 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 43 L C 0.115 177.133 176.870 0.247 0.000 1.035 43 L CA 0.128 55.127 54.840 0.265 0.000 0.806 43 L CB 1.238 43.431 42.059 0.223 0.000 1.214 43 L HN 0.603 nan 8.230 nan 0.000 0.426 44 T N 2.682 117.351 114.554 0.191 0.000 2.881 44 T HA 0.234 4.584 4.350 -0.000 0.000 0.278 44 T C 1.149 175.908 174.700 0.099 0.000 0.982 44 T CA -0.373 61.821 62.100 0.157 0.000 0.989 44 T CB 0.927 69.870 68.868 0.125 0.000 1.058 44 T HN 0.716 nan 8.240 nan 0.000 0.529 45 K N 0.591 121.027 120.400 0.060 0.000 2.439 45 K HA 0.079 4.399 4.320 -0.000 0.000 0.197 45 K C 1.641 178.238 176.600 -0.006 0.000 1.041 45 K CA 0.828 57.130 56.287 0.024 0.000 0.970 45 K CB 0.133 32.635 32.500 0.003 0.000 0.773 45 K HN 0.338 nan 8.250 nan 0.000 0.479 46 R N -0.283 120.205 120.500 -0.021 0.000 2.427 46 R HA 0.158 4.498 4.340 -0.000 0.000 0.262 46 R C 0.074 176.383 176.300 0.014 0.000 0.943 46 R CA 0.050 56.138 56.100 -0.019 0.000 1.081 46 R CB 0.518 30.789 30.300 -0.048 0.000 1.166 46 R HN -0.057 nan 8.270 nan 0.000 0.534 47 S N 0.599 116.323 115.700 0.040 0.000 3.490 47 S HA -0.162 4.308 4.470 -0.000 0.000 0.301 47 S C 0.141 174.783 174.600 0.070 0.000 1.233 47 S CA 0.689 58.925 58.200 0.060 0.000 0.914 47 S CB -0.934 62.294 63.200 0.047 0.000 1.047 47 S HN 0.452 nan 8.310 nan 0.000 0.602 48 R N 0.833 121.375 120.500 0.071 0.000 2.594 48 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 48 R C 0.384 176.756 176.300 0.119 0.000 1.074 48 R CA 0.217 56.368 56.100 0.085 0.000 1.105 48 R CB 0.333 30.680 30.300 0.078 0.000 1.008 48 R HN 0.414 nan 8.270 nan 0.000 0.472 49 Q N 1.475 121.345 119.800 0.116 0.000 2.307 49 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 49 Q C -1.178 174.899 176.000 0.129 0.000 0.961 49 Q CA -0.582 55.298 55.803 0.129 0.000 0.882 49 Q CB 2.355 31.163 28.738 0.115 0.000 1.264 49 Q HN 0.273 nan 8.270 nan 0.000 0.446 50 V N 2.219 122.233 119.914 0.167 0.000 2.487 50 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 50 V C -0.255 175.940 176.094 0.168 0.000 1.028 50 V CA -0.915 61.498 62.300 0.188 0.000 0.860 50 V CB 1.705 33.685 31.823 0.261 0.000 0.991 50 V HN 0.908 nan 8.190 nan 0.000 0.427 51 c N 4.821 123.499 118.600 0.131 0.000 2.585 51 c HA 0.734 5.304 4.570 -0.000 0.000 0.406 51 c C 0.830 175.059 174.090 0.231 0.000 1.312 51 c CA 0.022 56.421 56.329 0.117 0.000 1.924 51 c CB -0.480 42.083 42.510 0.088 0.000 2.578 51 c HN 1.039 nan 8.230 nan 0.000 0.580 52 A N 3.002 125.913 122.820 0.152 0.000 2.498 52 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 52 A C -0.974 176.399 177.584 -0.351 0.000 1.075 52 A CA -0.398 51.672 52.037 0.054 0.000 0.714 52 A CB 0.870 19.927 19.000 0.096 0.000 1.299 52 A HN 0.731 nan 8.150 nan 0.000 0.407 53 D N 1.729 121.701 120.400 -0.713 0.000 2.338 53 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 53 D C -1.585 174.322 176.300 -0.655 0.000 1.237 53 D CA -1.651 51.694 54.000 -1.093 0.000 0.883 53 D CB 1.193 41.465 40.800 -0.881 0.000 1.087 53 D HN 0.097 nan 8.370 nan 0.000 0.485 54 P HA -0.133 nan 4.420 nan 0.000 0.221 54 P C 1.034 178.137 177.300 -0.328 0.000 1.145 54 P CA 0.934 63.810 63.100 -0.374 0.000 0.795 54 P CB 0.138 31.680 31.700 -0.264 0.000 0.775 55 S N -2.283 113.221 115.700 -0.325 0.000 2.558 55 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 55 S C 0.724 175.184 174.600 -0.233 0.000 0.975 55 S CA -0.163 57.899 58.200 -0.231 0.000 0.912 55 S CB -0.657 62.438 63.200 -0.175 0.000 0.776 55 S HN 0.140 nan 8.310 nan 0.000 0.526 56 E N 1.518 121.518 120.200 -0.333 0.000 2.338 56 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 56 E C 0.323 176.715 176.600 -0.347 0.000 1.029 56 E CA -0.170 56.034 56.400 -0.328 0.000 0.872 56 E CB 0.752 30.173 29.700 -0.466 0.000 1.015 56 E HN 0.491 nan 8.360 nan 0.000 0.417 57 E N 3.122 123.214 120.200 -0.179 0.000 2.106 57 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 57 E C 1.873 178.415 176.600 -0.096 0.000 0.984 57 E CA 1.054 57.389 56.400 -0.108 0.000 0.806 57 E CB -0.081 29.605 29.700 -0.024 0.000 0.750 57 E HN 0.742 nan 8.360 nan 0.000 0.458 58 W N 1.360 122.572 121.300 -0.146 0.000 2.363 58 W HA -0.129 4.531 4.660 0.000 0.000 0.296 58 W C 1.880 178.194 176.519 -0.341 0.000 1.212 58 W CA 1.243 58.442 57.345 -0.244 0.000 1.260 58 W CB -0.854 28.395 29.460 -0.352 0.000 1.131 58 W HN 0.035 nan 8.180 nan 0.000 0.530 59 V N 1.436 120.723 119.914 -1.044 0.000 2.548 59 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 59 V C 2.455 178.382 176.094 -0.278 0.000 1.055 59 V CA 2.155 63.947 62.300 -0.847 0.000 1.065 59 V CB -0.564 30.643 31.823 -1.026 0.000 0.681 59 V HN 0.232 nan 8.190 nan 0.000 0.462 60 Q N 0.265 119.903 119.800 -0.272 0.000 2.084 60 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 60 Q C 2.419 178.393 176.000 -0.044 0.000 0.978 60 Q CA 2.201 57.914 55.803 -0.150 0.000 0.844 60 Q CB -0.299 28.358 28.738 -0.135 0.000 0.898 60 Q HN 0.678 nan 8.270 nan 0.000 0.426 61 K N 0.173 120.587 120.400 0.024 0.000 2.009 61 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 61 K C 0.535 177.264 176.600 0.216 0.000 1.049 61 K CA 0.803 57.166 56.287 0.127 0.000 0.929 61 K CB -0.245 32.375 32.500 0.200 0.000 0.714 61 K HN 0.154 nan 8.250 nan 0.000 0.440 65 D N 2.204 122.626 120.400 0.036 0.000 2.182 65 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 65 D C 1.808 178.134 176.300 0.044 0.000 0.986 65 D CA 1.470 55.484 54.000 0.024 0.000 0.847 65 D CB -0.263 40.530 40.800 -0.012 0.000 0.942 65 D HN 0.494 nan 8.370 nan 0.000 0.467 66 L N 0.535 121.806 121.223 0.080 0.000 2.095 66 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 66 L C 2.304 179.265 176.870 0.151 0.000 1.080 66 L CA 0.823 55.747 54.840 0.140 0.000 0.759 66 L CB -0.151 42.064 42.059 0.261 0.000 0.914 66 L HN -0.084 nan 8.230 nan 0.000 0.439 67 E N 0.484 120.778 120.200 0.157 0.000 2.150 67 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 67 E C 1.278 177.928 176.600 0.084 0.000 0.985 67 E CA 0.838 57.322 56.400 0.140 0.000 0.814 67 E CB -0.010 29.778 29.700 0.147 0.000 0.752 67 E HN 0.465 nan 8.360 nan 0.000 0.466 68 L N 1.592 122.854 121.223 0.064 0.000 2.990 68 L HA 0.170 4.510 4.340 -0.000 0.000 0.231 68 L C 0.150 177.043 176.870 0.039 0.000 1.341 68 L CA -0.409 54.457 54.840 0.044 0.000 1.208 68 L CB -0.486 41.593 42.059 0.033 0.000 1.571 68 L HN -0.049 nan 8.230 nan 0.000 0.453 69 S N 0.000 115.727 115.700 0.046 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 69 S CA 0.000 58.222 58.200 0.037 0.000 1.107 69 S CB 0.000 63.218 63.200 0.031 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517