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 2ind_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.807 174.700 0.179 0.000 1.109 3 T CA 0.000 62.155 62.100 0.092 0.000 1.349 3 T CB 0.000 68.897 68.868 0.048 0.000 0.612 4 F N 4.535 124.479 119.950 -0.010 0.000 2.607 4 F HA 0.613 5.140 4.527 -0.000 0.000 0.322 4 F C -2.715 173.081 175.800 -0.006 0.000 1.176 4 F CA -1.780 56.213 58.000 -0.011 0.000 0.977 4 F CB 2.246 41.235 39.000 -0.018 0.000 1.242 4 F HN 0.212 nan 8.300 nan 0.000 0.465 5 P HA 0.549 nan 4.420 nan 0.000 0.292 5 P C -1.325 175.711 177.300 -0.441 0.000 1.283 5 P CA -0.272 62.607 63.100 -0.368 0.000 0.835 5 P CB 2.269 33.795 31.700 -0.289 0.000 1.017 6 I N -0.453 120.016 120.570 -0.168 0.000 3.074 6 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 6 I C -0.643 175.448 176.117 -0.043 0.000 1.153 6 I CA -1.537 59.716 61.300 -0.078 0.000 0.993 6 I CB 1.484 39.520 38.000 0.060 0.000 1.237 6 I HN 0.001 nan 8.210 nan 0.000 0.443 7 M N 2.576 122.159 119.600 -0.029 0.000 2.129 7 M HA 0.383 4.863 4.480 -0.000 0.000 0.348 7 M C -0.095 176.206 176.300 0.001 0.000 1.116 7 M CA -0.207 55.071 55.300 -0.036 0.000 1.022 7 M CB 0.919 33.479 32.600 -0.068 0.000 1.599 7 M HN 0.810 nan 8.290 nan 0.000 0.449 8 S N 3.180 118.892 115.700 0.020 0.000 2.430 8 S HA 0.294 4.764 4.470 -0.000 0.000 0.289 8 S C -0.084 174.554 174.600 0.063 0.000 1.143 8 S CA -0.485 57.761 58.200 0.076 0.000 1.067 8 S CB -0.025 63.261 63.200 0.144 0.000 0.964 8 S HN 0.633 nan 8.310 nan 0.000 0.485 9 N N 5.180 123.916 118.700 0.060 0.000 3.091 9 N HA 0.235 4.974 4.740 -0.000 0.000 0.255 9 N C -1.077 174.488 175.510 0.091 0.000 1.204 9 N CA -0.628 52.453 53.050 0.052 0.000 0.990 9 N CB -0.379 38.126 38.487 0.030 0.000 1.260 9 N HN 0.568 nan 8.380 nan 0.000 0.502 10 F N 1.261 121.207 119.950 -0.007 0.000 2.572 10 F HA 0.062 4.589 4.527 -0.001 0.000 0.370 10 F C 1.236 177.046 175.800 0.016 0.000 1.103 10 F CA -0.134 57.858 58.000 -0.014 0.000 1.286 10 F CB 0.569 39.569 39.000 -0.000 0.000 1.105 10 F HN 0.362 nan 8.300 nan 0.000 0.583 11 E N 4.773 124.866 120.200 -0.179 0.000 2.414 11 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 11 E C 0.590 177.377 176.600 0.312 0.000 1.000 11 E CA 0.092 56.512 56.400 0.034 0.000 0.914 11 E CB 0.372 30.034 29.700 -0.065 0.000 0.948 11 E HN 0.785 nan 8.360 nan 0.000 0.444 12 R N 1.198 121.855 120.500 0.262 0.000 3.785 12 R HA -0.187 4.152 4.340 -0.000 0.000 0.476 12 R C -0.106 176.355 176.300 0.268 0.000 0.905 12 R CA 1.298 57.561 56.100 0.272 0.000 1.412 12 R CB -1.246 29.253 30.300 0.332 0.000 2.077 12 R HN 0.691 nan 8.270 nan 0.000 0.504 13 D N -0.459 120.113 120.400 0.286 0.000 2.451 13 D HA 0.158 4.798 4.640 -0.000 0.000 0.259 13 D C 0.886 177.348 176.300 0.269 0.000 1.201 13 D CA 0.041 54.204 54.000 0.273 0.000 1.028 13 D CB 0.497 41.439 40.800 0.236 0.000 1.095 13 D HN 0.036 nan 8.370 nan 0.000 0.539 14 F N -0.282 119.711 119.950 0.071 0.000 2.727 14 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 14 F C -0.187 175.637 175.800 0.041 0.000 1.107 14 F CA -0.372 57.659 58.000 0.052 0.000 1.277 14 F CB 0.464 39.485 39.000 0.036 0.000 1.079 14 F HN 0.049 nan 8.300 nan 0.000 0.594 15 V N 2.209 121.633 119.914 -0.818 0.000 2.876 15 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 15 V C -0.599 175.290 176.094 -0.342 0.000 1.085 15 V CA -1.299 60.536 62.300 -0.776 0.000 0.945 15 V CB 2.458 33.494 31.823 -1.313 0.000 1.017 15 V HN 0.168 nan 8.190 nan 0.000 0.428 16 I N 5.971 126.395 120.570 -0.242 0.000 2.472 16 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 16 I C -0.001 176.030 176.117 -0.144 0.000 1.016 16 I CA -0.193 61.020 61.300 -0.145 0.000 1.348 16 I CB 1.330 39.246 38.000 -0.141 0.000 1.417 16 I HN 0.735 nan 8.210 nan 0.000 0.521 17 Q N 5.161 124.903 119.800 -0.097 0.000 2.495 17 Q HA 0.542 4.881 4.340 -0.000 0.000 0.287 17 Q C -1.215 174.732 176.000 -0.088 0.000 1.078 17 Q CA -1.155 54.584 55.803 -0.107 0.000 0.793 17 Q CB 2.509 31.172 28.738 -0.125 0.000 1.459 17 Q HN 0.416 nan 8.270 nan 0.000 0.422 18 L N 1.363 122.519 121.223 -0.112 0.000 2.410 18 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 18 L C -1.327 175.484 176.870 -0.098 0.000 1.144 18 L CA 0.183 54.964 54.840 -0.099 0.000 0.863 18 L CB 1.052 43.049 42.059 -0.103 0.000 1.140 18 L HN 0.523 nan 8.230 nan 0.000 0.463 19 V N 6.744 126.638 119.914 -0.035 0.000 2.488 19 V HA 0.403 4.522 4.120 -0.000 0.000 0.293 19 V C -2.337 173.781 176.094 0.039 0.000 1.027 19 V CA -1.270 61.054 62.300 0.039 0.000 0.862 19 V CB 1.587 33.486 31.823 0.126 0.000 1.008 19 V HN 0.714 nan 8.190 nan 0.000 0.428 20 P HA 0.417 nan 4.420 nan 0.000 0.281 20 P C -0.508 176.833 177.300 0.069 0.000 1.252 20 P CA 0.017 63.138 63.100 0.034 0.000 0.778 20 P CB 1.341 33.056 31.700 0.026 0.000 0.895 21 V N -0.161 119.808 119.914 0.091 0.000 3.156 21 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 21 V C -0.863 175.298 176.094 0.111 0.000 1.208 21 V CA -1.003 61.358 62.300 0.102 0.000 1.063 21 V CB 2.062 33.961 31.823 0.127 0.000 1.098 21 V HN 0.263 nan 8.190 nan 0.000 0.452 22 D N -0.304 120.142 120.400 0.076 0.000 2.228 22 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 22 D C 1.227 177.541 176.300 0.023 0.000 0.995 22 D CA 0.335 54.368 54.000 0.054 0.000 0.903 22 D CB 2.232 43.045 40.800 0.021 0.000 1.205 22 D HN 0.979 nan 8.370 nan 0.000 0.459 23 T N -0.388 114.161 114.554 -0.008 0.000 3.051 23 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 23 T C 0.948 175.589 174.700 -0.100 0.000 1.127 23 T CA 0.755 62.789 62.100 -0.109 0.000 1.107 23 T CB 0.006 68.802 68.868 -0.121 0.000 0.898 23 T HN 0.331 nan 8.240 nan 0.000 0.517 24 E N 1.149 121.317 120.200 -0.054 0.000 2.216 24 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 24 E C 0.400 176.975 176.600 -0.041 0.000 0.973 24 E CA 0.087 56.459 56.400 -0.048 0.000 0.851 24 E CB -0.229 29.453 29.700 -0.030 0.000 0.804 24 E HN 0.604 nan 8.360 nan 0.000 0.477 25 D N 2.143 122.526 120.400 -0.028 0.000 2.383 25 D HA -0.035 4.604 4.640 -0.000 0.000 0.233 25 D C 0.725 177.008 176.300 -0.029 0.000 1.233 25 D CA 0.805 54.795 54.000 -0.016 0.000 0.881 25 D CB 0.563 41.365 40.800 0.003 0.000 1.212 25 D HN 0.069 nan 8.370 nan 0.000 0.467 26 T N -2.086 112.459 114.554 -0.014 0.000 2.952 26 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 26 T C 1.526 176.227 174.700 0.000 0.000 1.024 26 T CA -0.928 61.163 62.100 -0.015 0.000 1.029 26 T CB 1.060 69.925 68.868 -0.004 0.000 1.094 26 T HN 0.058 nan 8.240 nan 0.000 0.515 27 M N 0.857 120.461 119.600 0.007 0.000 2.144 27 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 27 M C 1.603 177.929 176.300 0.043 0.000 1.067 27 M CA 1.441 56.764 55.300 0.038 0.000 1.095 27 M CB -1.472 31.177 32.600 0.081 0.000 1.365 27 M HN 0.711 nan 8.290 nan 0.000 0.406 28 D N 0.119 120.539 120.400 0.034 0.000 2.097 28 D HA -0.157 4.482 4.640 -0.000 0.000 0.195 28 D C 2.089 178.413 176.300 0.040 0.000 0.989 28 D CA 1.247 55.269 54.000 0.036 0.000 0.827 28 D CB -0.113 40.705 40.800 0.030 0.000 0.966 28 D HN 0.515 nan 8.370 nan 0.000 0.456 29 Q N 0.042 119.861 119.800 0.031 0.000 2.172 29 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 29 Q C 2.380 178.406 176.000 0.044 0.000 0.964 29 Q CA 0.461 56.283 55.803 0.031 0.000 0.855 29 Q CB 0.250 28.997 28.738 0.017 0.000 0.918 29 Q HN 0.118 nan 8.270 nan 0.000 0.444 30 V N 0.979 120.922 119.914 0.049 0.000 2.270 30 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 30 V C 2.260 178.411 176.094 0.094 0.000 1.043 30 V CA 1.881 64.223 62.300 0.070 0.000 1.014 30 V CB -0.922 30.942 31.823 0.068 0.000 0.645 30 V HN 0.403 nan 8.190 nan 0.000 0.447 31 A N -0.757 122.115 122.820 0.086 0.000 2.024 31 A HA -0.278 4.041 4.320 -0.000 0.000 0.220 31 A C 2.201 179.877 177.584 0.154 0.000 1.164 31 A CA 2.084 54.185 52.037 0.108 0.000 0.643 31 A CB -0.465 18.564 19.000 0.048 0.000 0.806 31 A HN 0.640 nan 8.150 nan 0.000 0.451 32 E N -0.374 119.891 120.200 0.109 0.000 2.158 32 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 32 E C 1.872 178.527 176.600 0.092 0.000 0.982 32 E CA 0.924 57.384 56.400 0.100 0.000 0.823 32 E CB 0.000 29.738 29.700 0.062 0.000 0.766 32 E HN 0.602 nan 8.360 nan 0.000 0.468 33 K N -0.487 119.963 120.400 0.082 0.000 2.217 33 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 33 K C 2.043 178.724 176.600 0.135 0.000 1.051 33 K CA 0.861 57.187 56.287 0.066 0.000 0.952 33 K CB 0.093 32.631 32.500 0.063 0.000 0.736 33 K HN 0.236 nan 8.250 nan 0.000 0.453 34 C N 0.395 119.808 119.300 0.188 0.000 2.486 34 C HA 0.063 4.523 4.460 -0.000 0.000 0.279 34 C C 2.847 177.909 174.990 0.118 0.000 1.302 34 C CA 0.568 59.738 59.018 0.252 0.000 1.720 34 C CB -0.609 27.338 27.740 0.344 0.000 2.030 34 C HN 0.512 nan 8.230 nan 0.000 0.490 35 A N -0.237 122.663 122.820 0.133 0.000 1.940 35 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 35 A C 1.957 179.410 177.584 -0.218 0.000 1.176 35 A CA 1.874 53.796 52.037 -0.192 0.000 0.631 35 A CB -1.052 18.017 19.000 0.115 0.000 0.814 35 A HN 0.687 nan 8.150 nan 0.000 0.446 36 Y N 0.447 120.614 120.300 -0.221 0.000 2.193 36 Y HA -0.275 4.275 4.550 -0.000 0.000 0.285 36 Y C 2.147 177.828 175.900 -0.365 0.000 1.166 36 Y CA 2.354 60.271 58.100 -0.305 0.000 1.181 36 Y CB -0.250 37.969 38.460 -0.402 0.000 0.976 36 Y HN 0.531 nan 8.280 nan 0.000 0.520 37 H N -1.479 117.507 119.070 -0.140 0.000 2.539 37 H HA 0.248 4.804 4.556 -0.000 0.000 0.267 37 H C 1.375 176.547 175.328 -0.260 0.000 0.982 37 H CA 0.854 56.781 56.048 -0.201 0.000 1.146 37 H CB 0.476 30.211 29.762 -0.045 0.000 1.382 37 H HN 0.334 nan 8.280 nan 0.000 0.577 38 S N -0.395 115.105 115.700 -0.333 0.000 3.325 38 S HA 0.143 4.613 4.470 -0.000 0.000 0.254 38 S C 0.665 175.046 174.600 -0.366 0.000 1.084 38 S CA -0.359 57.593 58.200 -0.413 0.000 0.786 38 S CB 1.147 63.842 63.200 -0.843 0.000 0.849 38 S HN 0.017 nan 8.310 nan 0.000 0.483 39 I N 4.316 124.622 120.570 -0.440 0.000 2.668 39 I HA 0.102 4.271 4.170 -0.000 0.000 0.285 39 I C 0.592 176.619 176.117 -0.149 0.000 1.168 39 I CA 0.696 61.884 61.300 -0.188 0.000 1.424 39 I CB -0.608 37.348 38.000 -0.073 0.000 1.377 39 I HN 0.432 nan 8.210 nan 0.000 0.560 40 N N 4.134 122.770 118.700 -0.106 0.000 2.936 40 N HA -0.210 4.530 4.740 -0.000 0.000 0.236 40 N C 1.157 176.588 175.510 -0.131 0.000 0.930 40 N CA 1.245 54.230 53.050 -0.109 0.000 0.966 40 N CB -0.477 37.959 38.487 -0.084 0.000 1.090 40 N HN 0.665 nan 8.380 nan 0.000 0.592 41 R N 0.437 120.851 120.500 -0.144 0.000 2.140 41 R HA 0.192 4.531 4.340 -0.000 0.000 0.200 41 R C 1.539 177.782 176.300 -0.094 0.000 1.069 41 R CA 1.138 57.165 56.100 -0.121 0.000 1.088 41 R CB 0.352 30.573 30.300 -0.131 0.000 1.012 41 R HN 0.310 nan 8.270 nan 0.000 0.500 42 R N -0.547 119.900 120.500 -0.087 0.000 2.486 42 R HA 0.242 4.581 4.340 -0.000 0.000 0.388 42 R C -1.390 174.884 176.300 -0.043 0.000 0.810 42 R CA -0.149 55.915 56.100 -0.060 0.000 1.057 42 R CB 0.706 31.022 30.300 0.026 0.000 1.670 42 R HN -0.109 nan 8.270 nan 0.000 0.551 43 V N 1.724 121.592 119.914 -0.076 0.000 2.711 43 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 43 V C -0.850 175.238 176.094 -0.010 0.000 1.097 43 V CA -0.965 61.355 62.300 0.032 0.000 0.906 43 V CB 1.703 33.644 31.823 0.196 0.000 1.015 43 V HN 0.312 nan 8.190 nan 0.000 0.427 44 H N 4.450 123.562 119.070 0.071 0.000 2.848 44 H HA 0.324 4.880 4.556 -0.000 0.000 0.341 44 H C -2.234 173.114 175.328 0.032 0.000 1.060 44 H CA -0.766 55.298 56.048 0.027 0.000 1.444 44 H CB 0.398 30.152 29.762 -0.013 0.000 1.446 44 H HN 0.430 nan 8.280 nan 0.000 0.583 45 P HA 0.054 nan 4.420 nan 0.000 0.271 45 P C -0.692 176.617 177.300 0.015 0.000 1.244 45 P CA -0.157 63.022 63.100 0.132 0.000 0.793 45 P CB 0.592 32.356 31.700 0.106 0.000 0.984 46 Q N 0.536 120.346 119.800 0.017 0.000 3.662 46 Q HA 0.170 4.510 4.340 -0.000 0.000 0.237 46 Q C -2.071 173.953 176.000 0.041 0.000 0.895 46 Q CA -1.112 54.635 55.803 -0.092 0.000 0.767 46 Q CB 0.978 29.453 28.738 -0.439 0.000 1.469 46 Q HN 0.293 nan 8.270 nan 0.000 0.424 47 P HA -0.208 nan 4.420 nan 0.000 0.218 47 P C 0.657 177.988 177.300 0.051 0.000 1.146 47 P CA 1.067 64.204 63.100 0.061 0.000 0.813 47 P CB 0.318 32.044 31.700 0.043 0.000 0.778 48 E N -0.489 119.727 120.200 0.026 0.000 2.416 48 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 48 E C 0.052 176.675 176.600 0.038 0.000 1.091 48 E CA 0.319 56.732 56.400 0.022 0.000 0.889 48 E CB -0.033 29.667 29.700 -0.001 0.000 1.015 48 E HN 0.261 nan 8.360 nan 0.000 0.479 49 K N -0.392 120.054 120.400 0.076 0.000 2.499 49 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 49 K C -1.258 175.439 176.600 0.161 0.000 1.025 49 K CA -0.963 55.396 56.287 0.120 0.000 0.900 49 K CB 1.507 34.098 32.500 0.151 0.000 1.494 49 K HN -0.138 nan 8.250 nan 0.000 0.442 50 I N 1.497 122.155 120.570 0.146 0.000 2.530 50 I HA 0.331 4.501 4.170 -0.000 0.000 0.297 50 I C -0.646 175.520 176.117 0.081 0.000 1.011 50 I CA -0.474 60.892 61.300 0.110 0.000 1.107 50 I CB 1.397 39.436 38.000 0.064 0.000 1.285 50 I HN 0.293 nan 8.210 nan 0.000 0.436 51 L N 6.022 127.262 121.223 0.028 0.000 2.276 51 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 51 L C -0.068 176.756 176.870 -0.077 0.000 1.061 51 L CA -0.691 54.087 54.840 -0.103 0.000 0.807 51 L CB 0.268 42.262 42.059 -0.108 0.000 1.177 51 L HN 0.473 nan 8.230 nan 0.000 0.429 52 R N 2.706 123.136 120.500 -0.118 0.000 2.787 52 R HA 0.663 5.002 4.340 -0.000 0.000 0.271 52 R C -0.939 175.318 176.300 -0.071 0.000 0.993 52 R CA -0.960 55.102 56.100 -0.063 0.000 0.993 52 R CB 2.126 32.395 30.300 -0.051 0.000 1.155 52 R HN 0.245 nan 8.270 nan 0.000 0.486 53 V N 3.176 123.096 119.914 0.011 0.000 2.409 53 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 53 V C 0.022 176.175 176.094 0.097 0.000 1.020 53 V CA -0.792 61.552 62.300 0.072 0.000 0.848 53 V CB 1.435 33.352 31.823 0.157 0.000 0.990 53 V HN 0.703 nan 8.190 nan 0.000 0.430 54 R N 3.800 124.302 120.500 0.004 0.000 2.686 54 R HA 0.658 4.998 4.340 -0.000 0.000 0.283 54 R C -0.371 175.893 176.300 -0.060 0.000 0.978 54 R CA -0.968 55.023 56.100 -0.181 0.000 0.897 54 R CB 1.961 32.136 30.300 -0.209 0.000 1.192 54 R HN 0.603 nan 8.270 nan 0.000 0.457 55 R N 2.488 122.901 120.500 -0.146 0.000 2.484 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.293 55 R C 0.645 176.968 176.300 0.038 0.000 1.023 55 R CA 0.052 56.207 56.100 0.092 0.000 1.037 55 R CB 0.364 30.738 30.300 0.123 0.000 0.951 55 R HN 0.832 nan 8.270 nan 0.000 0.418 56 H N 3.803 122.884 119.070 0.018 0.000 2.353 56 H HA -0.170 4.385 4.556 -0.000 0.000 0.300 56 H C 1.222 176.546 175.328 -0.007 0.000 1.090 56 H CA 2.358 58.404 56.048 -0.004 0.000 1.327 56 H CB 0.369 30.135 29.762 0.007 0.000 1.383 56 H HN 0.823 nan 8.280 nan 0.000 0.508 57 E N 0.301 120.588 120.200 0.145 0.000 2.001 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 57 E C 1.707 178.300 176.600 -0.012 0.000 1.002 57 E CA 1.898 58.350 56.400 0.086 0.000 0.819 57 E CB -0.008 29.751 29.700 0.098 0.000 0.769 57 E HN 0.638 nan 8.360 nan 0.000 0.454 58 D N -1.864 118.527 120.400 -0.015 0.000 2.354 58 D HA 0.070 4.709 4.640 -0.000 0.000 0.209 58 D C 1.303 177.550 176.300 -0.088 0.000 1.015 58 D CA 0.924 54.898 54.000 -0.042 0.000 0.867 58 D CB 0.509 41.296 40.800 -0.021 0.000 0.933 58 D HN 0.462 nan 8.370 nan 0.000 0.520 59 G N -0.318 108.408 108.800 -0.123 0.000 2.217 59 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 59 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 59 G C 0.518 175.292 174.900 -0.209 0.000 0.990 59 G CA 0.256 45.260 45.100 -0.159 0.000 0.627 59 G HN 0.461 nan 8.290 nan 0.000 0.522 60 T N 1.238 115.644 114.554 -0.247 0.000 2.903 60 T HA 0.267 4.617 4.350 -0.000 0.000 0.299 60 T C 0.172 174.501 174.700 -0.617 0.000 1.041 60 T CA 0.780 62.649 62.100 -0.385 0.000 1.138 60 T CB 1.196 69.812 68.868 -0.420 0.000 1.040 60 T HN 0.702 nan 8.240 nan 0.000 0.524 61 L N 4.964 125.900 121.223 -0.479 0.000 2.296 61 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 61 L C -1.065 175.573 176.870 -0.387 0.000 1.023 61 L CA -0.494 54.102 54.840 -0.407 0.000 0.812 61 L CB 0.368 42.313 42.059 -0.189 0.000 1.223 61 L HN 0.430 nan 8.230 nan 0.000 0.421 62 F N 4.966 124.907 119.950 -0.014 0.000 2.397 62 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 62 F C -1.784 174.009 175.800 -0.012 0.000 1.090 62 F CA -2.540 55.453 58.000 -0.012 0.000 1.065 62 F CB 0.059 39.053 39.000 -0.009 0.000 1.184 62 F HN 0.418 nan 8.300 nan 0.000 0.499 63 P HA 0.210 nan 4.420 nan 0.000 0.271 63 P C 0.448 177.798 177.300 0.084 0.000 1.220 63 P CA -0.120 63.040 63.100 0.100 0.000 0.768 63 P CB 0.657 32.402 31.700 0.075 0.000 0.848 64 R N 2.609 123.143 120.500 0.057 0.000 2.133 64 R HA -0.153 4.187 4.340 -0.000 0.000 0.247 64 R C 2.000 178.319 176.300 0.032 0.000 1.151 64 R CA 1.936 58.063 56.100 0.044 0.000 0.971 64 R CB -0.941 29.379 30.300 0.033 0.000 0.866 64 R HN 0.595 nan 8.270 nan 0.000 0.447 65 G N -0.095 108.720 108.800 0.025 0.000 3.042 65 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 65 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 65 G C 0.415 175.315 174.900 -0.000 0.000 1.166 65 G CA -0.495 44.612 45.100 0.011 0.000 0.767 65 G HN 0.108 nan 8.290 nan 0.000 0.546 66 M N 2.020 121.621 119.600 0.003 0.000 2.217 66 M HA 0.432 4.911 4.480 -0.000 0.000 0.354 66 M C 0.255 176.518 176.300 -0.062 0.000 1.225 66 M CA -0.444 54.840 55.300 -0.026 0.000 1.137 66 M CB 0.787 33.378 32.600 -0.014 0.000 1.576 66 M HN 0.169 nan 8.290 nan 0.000 0.461 67 I N 2.518 123.038 120.570 -0.084 0.000 2.499 67 I HA 0.247 4.417 4.170 -0.000 0.000 0.296 67 I C 0.893 176.907 176.117 -0.171 0.000 0.992 67 I CA -1.163 60.075 61.300 -0.104 0.000 1.297 67 I CB 1.230 39.179 38.000 -0.085 0.000 1.410 67 I HN 0.597 nan 8.210 nan 0.000 0.507 68 V N 3.570 123.377 119.914 -0.177 0.000 2.277 68 V HA -0.319 3.800 4.120 -0.000 0.000 0.255 68 V C 2.584 178.473 176.094 -0.342 0.000 1.074 68 V CA 2.673 64.817 62.300 -0.259 0.000 1.058 68 V CB -1.035 30.658 31.823 -0.216 0.000 0.656 68 V HN 1.052 nan 8.190 nan 0.000 0.449 69 S N -1.026 114.510 115.700 -0.274 0.000 2.419 69 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 69 S C 1.640 176.113 174.600 -0.212 0.000 1.016 69 S CA 1.634 59.679 58.200 -0.258 0.000 0.974 69 S CB -0.395 62.699 63.200 -0.176 0.000 0.786 69 S HN 0.694 nan 8.310 nan 0.000 0.492 70 D N 0.875 121.160 120.400 -0.192 0.000 2.240 70 D HA 0.186 4.826 4.640 -0.000 0.000 0.206 70 D C 1.918 178.106 176.300 -0.186 0.000 0.963 70 D CA 0.897 54.804 54.000 -0.154 0.000 0.863 70 D CB -0.359 40.372 40.800 -0.115 0.000 0.973 70 D HN 0.463 nan 8.370 nan 0.000 0.501 71 A N 0.531 123.171 122.820 -0.300 0.000 2.248 71 A HA 0.275 4.595 4.320 -0.000 0.000 0.210 71 A C 1.779 179.202 177.584 -0.269 0.000 1.174 71 A CA 1.489 53.267 52.037 -0.432 0.000 0.750 71 A CB -0.577 17.880 19.000 -0.905 0.000 0.780 71 A HN 0.291 nan 8.150 nan 0.000 0.478 72 G N -0.472 108.203 108.800 -0.209 0.000 3.879 72 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.318 72 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.318 72 G C 0.396 175.211 174.900 -0.142 0.000 1.344 72 G CA 0.089 45.108 45.100 -0.135 0.000 1.024 72 G HN 1.440 nan 8.290 nan 0.000 0.681 73 L N -0.618 120.581 121.223 -0.041 0.000 0.609 73 L HA -0.146 4.194 4.340 -0.000 0.000 0.356 73 L C 0.537 177.529 176.870 0.204 0.000 1.005 73 L CA 0.638 55.526 54.840 0.079 0.000 1.222 73 L CB -0.220 41.884 42.059 0.074 0.000 0.046 73 L HN 0.850 nan 8.230 nan 0.000 0.101 74 R N 3.490 124.125 120.500 0.225 0.000 2.368 74 R HA 0.435 4.775 4.340 -0.000 0.000 0.302 74 R C -2.164 174.265 176.300 0.216 0.000 1.002 74 R CA -1.703 54.520 56.100 0.206 0.000 0.929 74 R CB 0.739 31.102 30.300 0.105 0.000 1.073 74 R HN 0.331 nan 8.270 nan 0.000 0.464 75 P HA -0.145 nan 4.420 nan 0.000 0.264 75 P C 0.294 177.445 177.300 -0.249 0.000 1.183 75 P CA 0.795 63.679 63.100 -0.359 0.000 0.763 75 P CB 0.704 32.252 31.700 -0.254 0.000 0.807 76 T N -1.322 113.025 114.554 -0.344 0.000 6.412 76 T HA -0.259 4.091 4.350 -0.000 0.000 0.279 76 T C 0.200 174.846 174.700 -0.090 0.000 2.177 76 T CA 1.024 63.013 62.100 -0.186 0.000 3.599 76 T CB -2.477 66.312 68.868 -0.131 0.000 1.259 76 T HN 0.577 nan 8.240 nan 0.000 1.146 77 E N 2.126 122.303 120.200 -0.038 0.000 2.502 77 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 77 E C -0.020 176.605 176.600 0.042 0.000 0.974 77 E CA 0.888 57.316 56.400 0.045 0.000 0.936 77 E CB 0.511 30.292 29.700 0.135 0.000 0.926 77 E HN 0.487 nan 8.360 nan 0.000 0.459 78 T N 5.444 120.020 114.554 0.036 0.000 2.817 78 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 78 T C -0.287 174.478 174.700 0.108 0.000 0.964 78 T CA -0.380 61.728 62.100 0.014 0.000 1.085 78 T CB 0.165 68.963 68.868 -0.116 0.000 0.921 78 T HN 0.344 nan 8.240 nan 0.000 0.502 79 L N 3.077 124.363 121.223 0.104 0.000 2.386 79 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 79 L C -0.391 176.542 176.870 0.104 0.000 0.993 79 L CA -1.158 53.768 54.840 0.143 0.000 0.819 79 L CB 1.917 44.070 42.059 0.157 0.000 1.294 79 L HN 0.479 nan 8.230 nan 0.000 0.414 80 D N 3.319 123.773 120.400 0.090 0.000 2.249 80 D HA 0.400 5.040 4.640 -0.000 0.000 0.246 80 D C -0.467 175.781 176.300 -0.086 0.000 1.114 80 D CA -0.126 53.887 54.000 0.022 0.000 0.854 80 D CB 2.356 43.163 40.800 0.012 0.000 1.132 80 D HN 0.104 nan 8.370 nan 0.000 0.461 81 I N 3.805 124.245 120.570 -0.217 0.000 2.307 81 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 81 I C 0.369 176.088 176.117 -0.664 0.000 1.021 81 I CA -0.540 60.501 61.300 -0.431 0.000 1.224 81 I CB 0.657 38.309 38.000 -0.581 0.000 1.376 81 I HN 0.205 nan 8.210 nan 0.000 0.470 82 I N 1.237 121.523 120.570 -0.474 0.000 2.693 82 I HA 0.589 4.758 4.170 -0.000 0.000 0.303 82 I C -1.025 174.859 176.117 -0.388 0.000 1.025 82 I CA -0.858 60.190 61.300 -0.421 0.000 1.086 82 I CB 1.847 39.739 38.000 -0.180 0.000 1.268 82 I HN 0.080 nan 8.210 nan 0.000 0.440 83 F N 4.742 124.625 119.950 -0.112 0.000 2.444 83 F HA 0.530 5.057 4.527 -0.000 0.000 0.360 83 F C 0.498 176.280 175.800 -0.029 0.000 1.106 83 F CA 0.046 58.018 58.000 -0.047 0.000 1.170 83 F CB 0.869 39.864 39.000 -0.008 0.000 1.113 83 F HN 0.437 nan 8.300 nan 0.000 0.521 84 M N 1.320 121.010 119.600 0.150 0.000 2.891 84 M HA 0.441 4.921 4.480 -0.000 0.000 0.319 84 M C -1.080 175.266 176.300 0.077 0.000 1.395 84 M CA -0.802 54.549 55.300 0.084 0.000 1.037 84 M CB 1.473 34.092 32.600 0.033 0.000 2.073 84 M HN 0.222 nan 8.290 nan 0.000 0.596 85 D N 0.000 120.428 120.400 0.047 0.000 6.856 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 85 D CA 0.000 54.024 54.000 0.040 0.000 0.868 85 D CB 0.000 40.818 40.800 0.029 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683