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 1icw_1_B DATA FIRST_RESID 7 DATA SEQUENCE cQcIKTYSKP FHPKFIKELR VIESGPHcAN TcIIVKLSDG RELALDPKEN DATA SEQUENCE WVQRVVEKFL KRAENS 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 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.116 174.090 0.044 0.000 1.270 7 c CA 0.000 56.360 56.329 0.052 0.000 1.963 7 c CB 0.000 42.541 42.510 0.051 0.000 2.134 8 Q N 0.535 120.363 119.800 0.047 0.000 2.230 8 Q HA 0.019 4.359 4.340 -0.001 0.000 0.202 8 Q C 0.938 176.956 176.000 0.031 0.000 0.963 8 Q CA 1.549 57.368 55.803 0.027 0.000 0.866 8 Q CB 0.046 28.788 28.738 0.006 0.000 0.931 8 Q HN 0.800 nan 8.270 nan 0.000 0.452 9 c N 0.357 118.980 118.600 0.039 0.000 2.808 9 c HA 0.400 4.969 4.570 -0.001 0.000 0.261 9 c C 1.778 175.893 174.090 0.041 0.000 1.574 9 c CA -0.718 55.635 56.329 0.040 0.000 1.611 9 c CB -1.175 41.356 42.510 0.036 0.000 2.726 9 c HN 0.328 nan 8.230 nan 0.000 0.528 10 I N 0.556 121.150 120.570 0.040 0.000 2.272 10 I HA 0.015 4.184 4.170 -0.001 0.000 0.235 10 I C 1.478 177.621 176.117 0.044 0.000 1.071 10 I CA 0.912 62.234 61.300 0.037 0.000 1.374 10 I CB -0.039 37.980 38.000 0.032 0.000 1.121 10 I HN 0.226 nan 8.210 nan 0.000 0.420 11 K N 2.663 123.092 120.400 0.048 0.000 2.262 11 K HA 0.119 4.439 4.320 -0.001 0.000 0.288 11 K C -0.301 176.351 176.600 0.086 0.000 1.090 11 K CA -0.126 56.196 56.287 0.060 0.000 0.918 11 K CB 0.301 32.834 32.500 0.056 0.000 1.139 11 K HN 0.285 nan 8.250 nan 0.000 0.462 12 T N 0.854 115.466 114.554 0.097 0.000 2.902 12 T HA 0.156 4.506 4.350 -0.001 0.000 0.280 12 T C -0.461 174.364 174.700 0.209 0.000 0.992 12 T CA -0.686 61.499 62.100 0.142 0.000 1.015 12 T CB 0.732 69.670 68.868 0.117 0.000 1.044 12 T HN 0.448 nan 8.240 nan 0.000 0.520 13 Y N 1.489 121.879 120.300 0.150 0.000 2.350 13 Y HA 0.393 4.943 4.550 -0.001 0.000 0.340 13 Y C 1.199 177.282 175.900 0.306 0.000 1.006 13 Y CA -0.412 57.810 58.100 0.204 0.000 1.166 13 Y CB 1.048 39.655 38.460 0.245 0.000 1.168 13 Y HN 0.843 nan 8.280 nan 0.000 0.502 14 S N 3.022 118.712 115.700 -0.016 0.000 2.556 14 S HA 0.284 4.754 4.470 -0.001 0.000 0.216 14 S C -0.151 174.386 174.600 -0.104 0.000 0.970 14 S CA -0.442 57.808 58.200 0.084 0.000 0.912 14 S CB -0.187 63.020 63.200 0.011 0.000 0.790 14 S HN 0.556 nan 8.310 nan 0.000 0.504 15 K N 2.649 122.840 120.400 -0.348 0.000 2.265 15 K HA 0.465 4.785 4.320 -0.001 0.000 0.267 15 K C -3.052 173.260 176.600 -0.481 0.000 0.994 15 K CA -2.266 53.783 56.287 -0.397 0.000 0.860 15 K CB 1.085 33.373 32.500 -0.353 0.000 1.099 15 K HN 0.044 nan 8.250 nan 0.000 0.448 16 P HA -0.020 nan 4.420 nan 0.000 0.266 16 P C -1.134 175.987 177.300 -0.300 0.000 1.195 16 P CA 0.047 62.323 63.100 -1.374 0.000 0.768 16 P CB 0.276 31.380 31.700 -0.993 0.000 0.838 17 F N -0.831 119.119 119.950 -0.000 0.000 2.643 17 F HA 0.483 5.010 4.527 0.000 0.000 0.314 17 F C -0.413 175.580 175.800 0.321 0.000 1.096 17 F CA -1.357 56.775 58.000 0.220 0.000 0.953 17 F CB 0.813 39.973 39.000 0.267 0.000 1.345 17 F HN 0.248 nan 8.300 nan 0.000 0.468 18 H N 3.561 122.957 119.070 0.544 0.000 2.764 18 H HA 0.210 4.766 4.556 -0.001 0.000 0.341 18 H C -1.780 173.788 175.328 0.400 0.000 1.072 18 H CA -1.457 54.795 56.048 0.341 0.000 1.444 18 H CB 2.029 31.921 29.762 0.216 0.000 1.458 18 H HN 0.449 nan 8.280 nan 0.000 0.572 19 P HA -0.141 nan 4.420 nan 0.000 0.228 19 P C 0.919 178.399 177.300 0.299 0.000 1.151 19 P CA 1.110 64.354 63.100 0.240 0.000 0.770 19 P CB 0.096 31.849 31.700 0.090 0.000 0.786 20 K N -0.861 119.753 120.400 0.358 0.000 2.283 20 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 20 K C 1.368 177.878 176.600 -0.150 0.000 1.048 20 K CA 1.108 57.419 56.287 0.040 0.000 0.948 20 K CB -0.829 31.538 32.500 -0.221 0.000 0.742 20 K HN 0.022 nan 8.250 nan 0.000 0.458 21 F N 1.801 121.876 119.950 0.209 0.000 2.615 21 F HA 0.264 4.791 4.527 -0.000 0.000 0.297 21 F C 0.910 176.703 175.800 -0.012 0.000 1.124 21 F CA -0.420 57.613 58.000 0.055 0.000 1.451 21 F CB -0.076 38.901 39.000 -0.037 0.000 1.103 21 F HN -0.141 nan 8.300 nan 0.000 0.569 22 I N 1.177 121.842 120.570 0.158 0.000 2.533 22 I HA -0.032 4.137 4.170 -0.001 0.000 0.284 22 I C 1.417 177.436 176.117 -0.162 0.000 1.109 22 I CA 0.415 61.658 61.300 -0.096 0.000 1.412 22 I CB 1.011 38.833 38.000 -0.296 0.000 1.396 22 I HN 0.053 nan 8.210 nan 0.000 0.543 23 K N 4.914 125.221 120.400 -0.156 0.000 2.399 23 K HA 0.258 4.578 4.320 -0.001 0.000 0.196 23 K C 0.038 176.637 176.600 -0.001 0.000 1.103 23 K CA 0.370 56.654 56.287 -0.005 0.000 0.986 23 K CB 0.733 33.250 32.500 0.029 0.000 0.952 23 K HN 0.616 nan 8.250 nan 0.000 0.541 24 E N 0.537 120.636 120.200 -0.168 0.000 2.383 24 E HA 0.288 4.638 4.350 -0.001 0.000 0.275 24 E C -1.920 174.567 176.600 -0.188 0.000 0.918 24 E CA -0.895 55.468 56.400 -0.063 0.000 0.764 24 E CB 2.370 32.062 29.700 -0.013 0.000 1.252 24 E HN -0.062 nan 8.360 nan 0.000 0.449 25 L N 1.307 122.521 121.223 -0.015 0.000 2.408 25 L HA 0.548 4.887 4.340 -0.001 0.000 0.268 25 L C -1.564 175.329 176.870 0.038 0.000 0.986 25 L CA -0.257 54.581 54.840 -0.004 0.000 0.820 25 L CB 1.629 43.777 42.059 0.148 0.000 1.303 25 L HN 0.471 nan 8.230 nan 0.000 0.411 26 R N 4.178 124.682 120.500 0.007 0.000 2.532 26 R HA 0.758 5.098 4.340 -0.001 0.000 0.297 26 R C -1.646 174.654 176.300 0.001 0.000 0.984 26 R CA -0.869 55.235 56.100 0.006 0.000 0.884 26 R CB 2.354 32.647 30.300 -0.011 0.000 1.182 26 R HN 0.444 nan 8.270 nan 0.000 0.442 27 V N 5.281 125.199 119.914 0.006 0.000 2.444 27 V HA 0.482 4.602 4.120 -0.001 0.000 0.294 27 V C -0.275 175.819 176.094 -0.000 0.000 1.022 27 V CA -0.691 61.611 62.300 0.003 0.000 0.850 27 V CB 1.708 33.538 31.823 0.011 0.000 0.992 27 V HN 0.613 nan 8.190 nan 0.000 0.426 28 I N 3.343 123.910 120.570 -0.004 0.000 2.362 28 I HA 0.437 4.606 4.170 -0.001 0.000 0.289 28 I C 0.105 176.253 176.117 0.052 0.000 0.994 28 I CA -0.557 60.738 61.300 -0.009 0.000 1.158 28 I CB 1.821 39.773 38.000 -0.080 0.000 1.315 28 I HN 0.591 nan 8.210 nan 0.000 0.451 29 E N 4.546 124.794 120.200 0.081 0.000 2.360 29 E HA 0.179 4.529 4.350 -0.001 0.000 0.269 29 E C -0.171 176.557 176.600 0.213 0.000 1.022 29 E CA -0.325 56.139 56.400 0.107 0.000 0.887 29 E CB 0.786 30.530 29.700 0.074 0.000 0.990 29 E HN 0.626 nan 8.360 nan 0.000 0.426 30 S N 2.482 118.254 115.700 0.119 0.000 2.544 30 S HA 0.501 4.971 4.470 -0.001 0.000 0.290 30 S C 0.564 175.105 174.600 -0.098 0.000 1.276 30 S CA -0.079 58.148 58.200 0.044 0.000 1.075 30 S CB 0.956 64.158 63.200 0.004 0.000 0.849 30 S HN 0.751 nan 8.310 nan 0.000 0.494 31 G N 1.768 110.311 108.800 -0.428 0.000 2.474 31 G HA2 0.425 4.385 3.960 -0.001 0.000 0.234 31 G HA3 0.425 4.385 3.960 -0.001 0.000 0.234 31 G C -3.259 171.247 174.900 -0.656 0.000 1.204 31 G CA -0.747 44.095 45.100 -0.430 0.000 0.939 31 G HN 0.521 nan 8.290 nan 0.000 0.491 32 P HA 0.112 nan 4.420 nan 0.000 0.252 32 P C -0.161 177.046 177.300 -0.154 0.000 1.635 32 P CA 1.284 64.257 63.100 -0.210 0.000 1.206 32 P CB -1.000 30.671 31.700 -0.048 0.000 1.911 33 H N -0.887 118.185 119.070 0.003 0.000 1.799 33 H HA 0.019 4.575 4.556 -0.000 0.000 0.115 33 H C -0.477 174.854 175.328 0.004 0.000 0.912 33 H CA -0.267 55.783 56.048 0.004 0.000 0.415 33 H CB -0.702 29.062 29.762 0.004 0.000 0.316 33 H HN 0.400 nan 8.280 nan 0.000 0.210 34 c N 1.485 120.035 118.600 -0.084 0.000 3.292 34 c HA 0.673 5.243 4.570 -0.001 0.000 0.368 34 c C 0.509 174.557 174.090 -0.070 0.000 1.141 34 c CA 0.375 56.717 56.329 0.021 0.000 1.194 34 c CB 1.002 43.614 42.510 0.170 0.000 1.533 34 c HN 0.689 nan 8.230 nan 0.000 0.532 35 A N 3.633 126.433 122.820 -0.033 0.000 2.302 35 A HA 0.340 4.659 4.320 -0.001 0.000 0.219 35 A C 0.418 177.997 177.584 -0.008 0.000 1.243 35 A CA 0.351 52.365 52.037 -0.037 0.000 0.856 35 A CB -0.374 18.610 19.000 -0.027 0.000 0.893 35 A HN 0.809 nan 8.150 nan 0.000 0.491 36 N N -0.581 118.131 118.700 0.019 0.000 2.292 36 N HA 0.298 5.038 4.740 -0.001 0.000 0.303 36 N C -1.092 174.450 175.510 0.053 0.000 1.140 36 N CA -0.204 52.864 53.050 0.030 0.000 0.788 36 N CB 1.380 39.884 38.487 0.030 0.000 1.361 36 N HN -0.053 nan 8.380 nan 0.000 0.489 37 T N 0.982 115.559 114.554 0.038 0.000 2.780 37 T HA 0.234 4.584 4.350 -0.001 0.000 0.294 37 T C 0.140 174.858 174.700 0.031 0.000 0.949 37 T CA 0.001 62.127 62.100 0.043 0.000 1.074 37 T CB 0.027 68.910 68.868 0.024 0.000 0.910 37 T HN 0.379 nan 8.240 nan 0.000 0.501 38 c N 4.816 123.437 118.600 0.034 0.000 2.350 38 c HA 0.588 5.158 4.570 -0.001 0.000 0.348 38 c C 0.304 174.393 174.090 -0.001 0.000 1.260 38 c CA -0.841 55.497 56.329 0.016 0.000 1.966 38 c CB -0.512 42.006 42.510 0.014 0.000 2.380 38 c HN 0.740 nan 8.230 nan 0.000 0.535 39 I N 4.795 125.360 120.570 -0.008 0.000 2.410 39 I HA 0.462 4.631 4.170 -0.001 0.000 0.286 39 I C -0.596 175.513 176.117 -0.012 0.000 1.009 39 I CA -0.112 61.176 61.300 -0.019 0.000 1.111 39 I CB 0.963 38.937 38.000 -0.044 0.000 1.262 39 I HN 0.481 nan 8.210 nan 0.000 0.443 40 I N 7.119 127.680 120.570 -0.015 0.000 2.436 40 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 40 I C -0.272 175.826 176.117 -0.031 0.000 1.010 40 I CA -0.973 60.318 61.300 -0.015 0.000 1.098 40 I CB 2.156 40.145 38.000 -0.018 0.000 1.266 40 I HN 0.258 nan 8.210 nan 0.000 0.434 41 V N 2.747 122.641 119.914 -0.034 0.000 2.715 41 V HA 0.606 4.726 4.120 -0.001 0.000 0.310 41 V C -0.539 175.499 176.094 -0.094 0.000 1.054 41 V CA -0.878 61.377 62.300 -0.074 0.000 0.928 41 V CB 1.838 33.642 31.823 -0.031 0.000 1.007 41 V HN 0.772 nan 8.190 nan 0.000 0.437 42 K N 2.968 123.297 120.400 -0.119 0.000 2.358 42 K HA 0.629 4.949 4.320 -0.001 0.000 0.260 42 K C -1.353 175.173 176.600 -0.123 0.000 0.956 42 K CA -0.738 55.485 56.287 -0.106 0.000 0.834 42 K CB 1.478 33.935 32.500 -0.072 0.000 1.102 42 K HN 0.661 nan 8.250 nan 0.000 0.431 43 L N 2.415 123.552 121.223 -0.142 0.000 2.439 43 L HA 0.206 4.546 4.340 -0.001 0.000 0.259 43 L C 1.602 178.433 176.870 -0.064 0.000 1.129 43 L CA 0.426 55.186 54.840 -0.134 0.000 0.803 43 L CB 1.472 43.378 42.059 -0.254 0.000 1.161 43 L HN 0.872 nan 8.230 nan 0.000 0.462 44 S N -0.409 115.295 115.700 0.008 0.000 2.419 44 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 44 S C 0.973 175.569 174.600 -0.006 0.000 1.016 44 S CA 0.982 59.202 58.200 0.033 0.000 0.974 44 S CB -0.670 62.594 63.200 0.108 0.000 0.786 44 S HN 0.784 nan 8.310 nan 0.000 0.492 45 D N 0.361 120.728 120.400 -0.054 0.000 2.349 45 D HA 0.301 4.941 4.640 -0.001 0.000 0.224 45 D C 1.409 177.665 176.300 -0.075 0.000 1.029 45 D CA 0.611 54.565 54.000 -0.075 0.000 0.879 45 D CB -0.592 40.132 40.800 -0.127 0.000 0.906 45 D HN 0.553 nan 8.370 nan 0.000 0.528 46 G N -0.172 108.585 108.800 -0.071 0.000 2.213 46 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.236 46 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.236 46 G C 0.396 175.248 174.900 -0.080 0.000 0.991 46 G CA -0.176 44.886 45.100 -0.063 0.000 0.629 46 G HN 0.437 nan 8.290 nan 0.000 0.517 47 R N 1.118 121.549 120.500 -0.115 0.000 2.543 47 R HA 0.433 4.772 4.340 -0.001 0.000 0.277 47 R C -0.235 175.985 176.300 -0.133 0.000 1.074 47 R CA 0.120 56.142 56.100 -0.129 0.000 1.076 47 R CB 0.449 30.636 30.300 -0.188 0.000 0.993 47 R HN 0.376 nan 8.270 nan 0.000 0.459 48 E N 3.825 123.965 120.200 -0.099 0.000 2.129 48 E HA 0.242 4.592 4.350 -0.001 0.000 0.268 48 E C -0.792 175.765 176.600 -0.073 0.000 0.900 48 E CA -0.380 55.971 56.400 -0.081 0.000 0.755 48 E CB 1.358 31.028 29.700 -0.050 0.000 1.117 48 E HN 0.276 nan 8.360 nan 0.000 0.410 49 L N 1.795 122.969 121.223 -0.082 0.000 2.334 49 L HA 0.661 5.001 4.340 -0.001 0.000 0.276 49 L C -0.044 176.849 176.870 0.039 0.000 1.014 49 L CA -1.021 53.799 54.840 -0.033 0.000 0.815 49 L CB 1.744 43.721 42.059 -0.136 0.000 1.268 49 L HN 0.469 nan 8.230 nan 0.000 0.428 50 A N 4.133 127.004 122.820 0.086 0.000 2.290 50 A HA 0.819 5.139 4.320 -0.001 0.000 0.310 50 A C -0.626 177.026 177.584 0.113 0.000 1.202 50 A CA -0.418 51.663 52.037 0.073 0.000 0.837 50 A CB 0.589 19.627 19.000 0.063 0.000 1.139 50 A HN 0.644 nan 8.150 nan 0.000 0.509 51 L N 1.115 122.370 121.223 0.053 0.000 2.341 51 L HA 0.417 4.757 4.340 -0.001 0.000 0.267 51 L C -0.691 176.152 176.870 -0.046 0.000 1.009 51 L CA -1.070 53.776 54.840 0.011 0.000 0.819 51 L CB 1.971 43.960 42.059 -0.116 0.000 1.323 51 L HN 0.668 nan 8.230 nan 0.000 0.425 52 D N 3.181 123.539 120.400 -0.069 0.000 2.336 52 D HA 0.156 4.795 4.640 -0.001 0.000 0.249 52 D C -1.485 174.731 176.300 -0.139 0.000 1.213 52 D CA -1.849 52.111 54.000 -0.066 0.000 0.870 52 D CB 1.278 42.067 40.800 -0.018 0.000 1.076 52 D HN 0.207 nan 8.370 nan 0.000 0.483 53 P HA -0.128 nan 4.420 nan 0.000 0.230 53 P C 0.716 177.958 177.300 -0.098 0.000 1.158 53 P CA 0.596 63.629 63.100 -0.111 0.000 0.769 53 P CB 0.447 32.108 31.700 -0.066 0.000 0.807 54 K N -0.319 120.037 120.400 -0.073 0.000 2.243 54 K HA 0.055 4.375 4.320 -0.001 0.000 0.201 54 K C 0.896 177.459 176.600 -0.061 0.000 1.051 54 K CA 0.388 56.645 56.287 -0.050 0.000 0.970 54 K CB -0.175 32.311 32.500 -0.024 0.000 0.755 54 K HN 0.228 nan 8.250 nan 0.000 0.465 55 E N 1.957 122.100 120.200 -0.096 0.000 2.415 55 E HA -0.045 4.305 4.350 -0.001 0.000 0.263 55 E C 0.840 177.353 176.600 -0.144 0.000 0.995 55 E CA 0.069 56.411 56.400 -0.097 0.000 0.915 55 E CB 0.510 30.115 29.700 -0.159 0.000 0.951 55 E HN 0.130 nan 8.360 nan 0.000 0.449 56 N N 3.891 122.576 118.700 -0.024 0.000 2.084 56 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 56 N C 1.791 177.295 175.510 -0.011 0.000 1.030 56 N CA 1.335 54.381 53.050 -0.007 0.000 0.849 56 N CB -0.104 38.415 38.487 0.053 0.000 1.012 56 N HN 0.662 nan 8.380 nan 0.000 0.423 57 W N 1.469 122.742 121.300 -0.045 0.000 2.350 57 W HA -0.076 4.584 4.660 -0.001 0.000 0.289 57 W C 1.436 177.896 176.519 -0.098 0.000 1.215 57 W CA 0.306 57.608 57.345 -0.072 0.000 1.236 57 W CB -1.099 28.314 29.460 -0.078 0.000 1.130 57 W HN -0.167 nan 8.180 nan 0.000 0.541 58 V N 2.272 121.589 119.914 -0.995 0.000 2.358 58 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 58 V C 2.822 178.663 176.094 -0.421 0.000 1.047 58 V CA 2.518 64.228 62.300 -0.983 0.000 1.035 58 V CB -0.969 30.293 31.823 -0.935 0.000 0.658 58 V HN 0.184 nan 8.190 nan 0.000 0.452 59 Q N -0.413 119.221 119.800 -0.276 0.000 2.124 59 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 59 Q C 2.458 178.402 176.000 -0.094 0.000 0.977 59 Q CA 1.562 57.278 55.803 -0.145 0.000 0.850 59 Q CB -0.201 28.478 28.738 -0.099 0.000 0.901 59 Q HN 0.480 nan 8.270 nan 0.000 0.429 60 R N -0.158 120.296 120.500 -0.077 0.000 2.073 60 R HA -0.068 4.272 4.340 -0.001 0.000 0.229 60 R C 2.216 178.498 176.300 -0.031 0.000 1.120 60 R CA 0.915 56.996 56.100 -0.032 0.000 0.967 60 R CB -0.439 29.863 30.300 0.004 0.000 0.862 60 R HN 0.062 nan 8.270 nan 0.000 0.436 61 V N -0.202 119.678 119.914 -0.057 0.000 2.358 61 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 61 V C 2.117 178.217 176.094 0.010 0.000 1.047 61 V CA 1.483 63.758 62.300 -0.043 0.000 1.035 61 V CB -0.303 31.455 31.823 -0.109 0.000 0.658 61 V HN 0.100 nan 8.190 nan 0.000 0.452 62 V N 0.087 119.982 119.914 -0.031 0.000 2.358 62 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 62 V C 2.450 178.606 176.094 0.104 0.000 1.047 62 V CA 2.333 64.664 62.300 0.053 0.000 1.035 62 V CB -0.531 31.282 31.823 -0.016 0.000 0.658 62 V HN 0.684 nan 8.190 nan 0.000 0.452 63 E N 0.133 120.352 120.200 0.033 0.000 2.077 63 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 63 E C 2.191 178.805 176.600 0.023 0.000 0.989 63 E CA 1.435 57.847 56.400 0.020 0.000 0.800 63 E CB -0.004 29.693 29.700 -0.005 0.000 0.746 63 E HN 0.417 nan 8.360 nan 0.000 0.452 64 K N 0.086 120.508 120.400 0.036 0.000 2.026 64 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 64 K C 1.768 178.405 176.600 0.062 0.000 1.048 64 K CA 1.475 57.781 56.287 0.032 0.000 0.929 64 K CB -0.609 31.902 32.500 0.019 0.000 0.713 64 K HN 0.190 nan 8.250 nan 0.000 0.439 65 F N 0.979 120.929 119.950 -0.001 0.000 2.095 65 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 65 F C 1.607 177.413 175.800 0.010 0.000 1.104 65 F CA 1.422 59.434 58.000 0.019 0.000 1.232 65 F CB -0.453 38.570 39.000 0.038 0.000 0.987 65 F HN -0.053 nan 8.300 nan 0.000 0.475 66 L N -0.004 121.081 121.223 -0.230 0.000 2.013 66 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 66 L C 2.582 179.289 176.870 -0.272 0.000 1.073 66 L CA 1.803 56.454 54.840 -0.314 0.000 0.753 66 L CB -0.684 41.327 42.059 -0.079 0.000 0.890 66 L HN 0.099 nan 8.230 nan 0.000 0.432 67 K N -0.050 120.258 120.400 -0.153 0.000 2.063 67 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 67 K C 2.127 178.647 176.600 -0.134 0.000 1.048 67 K CA 1.409 57.630 56.287 -0.111 0.000 0.928 67 K CB -0.289 32.175 32.500 -0.061 0.000 0.713 67 K HN 0.114 nan 8.250 nan 0.000 0.442 68 R N -0.491 119.912 120.500 -0.161 0.000 2.066 68 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 68 R C 2.040 178.221 176.300 -0.197 0.000 1.131 68 R CA 1.448 57.465 56.100 -0.138 0.000 0.955 68 R CB -0.328 29.921 30.300 -0.085 0.000 0.851 68 R HN 0.195 nan 8.270 nan 0.000 0.432 69 A N 0.977 123.566 122.820 -0.386 0.000 1.933 69 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 69 A C 1.805 179.266 177.584 -0.205 0.000 1.175 69 A CA 1.619 53.441 52.037 -0.358 0.000 0.628 69 A CB -0.372 18.232 19.000 -0.660 0.000 0.814 69 A HN 0.517 nan 8.150 nan 0.000 0.444 70 E N -0.246 119.841 120.200 -0.189 0.000 2.347 70 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 70 E C 0.567 177.119 176.600 -0.080 0.000 1.008 70 E CA 0.634 56.966 56.400 -0.114 0.000 0.852 70 E CB -0.025 29.616 29.700 -0.099 0.000 0.783 70 E HN 0.578 nan 8.360 nan 0.000 0.505 71 N N 0.585 119.236 118.700 -0.082 0.000 2.204 71 N HA 0.031 4.771 4.740 -0.001 0.000 0.219 71 N C -0.103 175.379 175.510 -0.046 0.000 1.151 71 N CA 0.061 53.079 53.050 -0.055 0.000 0.867 71 N CB 0.980 39.439 38.487 -0.047 0.000 1.043 71 N HN 0.014 nan 8.380 nan 0.000 0.516 72 S N 0.000 115.668 115.700 -0.053 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 72 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 72 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517