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 1sfo_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.448 176.300 0.247 0.000 1.140 1 M CA 0.000 55.421 55.300 0.201 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 I N 1.425 122.120 120.570 0.208 0.000 4.446 2 I HA -0.268 3.902 4.170 -0.001 0.000 0.126 2 I C 0.093 175.863 176.117 -0.578 0.000 1.096 2 I CA 0.631 61.900 61.300 -0.051 0.000 2.689 2 I CB 0.049 37.993 38.000 -0.093 0.000 1.655 2 I HN 0.338 nan 8.210 nan 0.000 0.331 3 V N 7.490 126.549 119.914 -1.424 0.000 2.843 3 V HA -0.002 4.117 4.120 -0.001 0.000 0.305 3 V C -1.782 173.913 176.094 -0.666 0.000 1.120 3 V CA -0.282 61.058 62.300 -1.600 0.000 1.254 3 V CB -0.049 31.282 31.823 -0.819 0.000 0.901 3 V HN 0.571 nan 8.190 nan 0.000 0.503 4 P HA 0.441 nan 4.420 nan 0.000 0.287 4 P C -0.906 176.267 177.300 -0.213 0.000 1.279 4 P CA -0.644 62.292 63.100 -0.273 0.000 0.867 4 P CB 1.043 32.585 31.700 -0.264 0.000 1.127 5 V N 2.747 122.571 119.914 -0.151 0.000 2.614 5 V HA 0.206 4.325 4.120 -0.001 0.000 0.291 5 V C 0.409 176.430 176.094 -0.122 0.000 1.049 5 V CA -0.261 61.976 62.300 -0.104 0.000 1.038 5 V CB -0.727 31.057 31.823 -0.066 0.000 0.980 5 V HN 0.601 nan 8.190 nan 0.000 0.481 6 R N 1.625 122.062 120.500 -0.105 0.000 1.328 6 R HA -0.178 4.161 4.340 -0.001 0.000 0.395 6 R C 0.020 176.206 176.300 -0.190 0.000 1.339 6 R CA 0.391 56.426 56.100 -0.108 0.000 1.351 6 R CB -1.267 28.997 30.300 -0.059 0.000 3.744 6 R HN 1.024 nan 8.270 nan 0.000 0.472 7 C N 5.133 124.328 119.300 -0.174 0.000 2.648 7 C HA 0.174 4.633 4.460 -0.001 0.000 0.415 7 C C 1.915 176.834 174.990 -0.118 0.000 1.366 7 C CA -0.513 58.369 59.018 -0.228 0.000 1.756 7 C CB -0.951 26.719 27.740 -0.117 0.000 2.549 7 C HN 0.643 nan 8.230 nan 0.000 0.597 8 F N 3.882 123.832 119.950 0.001 0.000 2.034 8 F HA -0.264 4.261 4.527 -0.002 0.000 0.298 8 F C 2.850 178.649 175.800 -0.002 0.000 1.193 8 F CA 2.294 60.295 58.000 0.001 0.000 1.208 8 F CB -1.061 37.944 39.000 0.009 0.000 0.945 8 F HN 0.830 nan 8.300 nan 0.000 0.521 9 S N -0.182 115.666 115.700 0.246 0.000 2.404 9 S HA -0.398 4.071 4.470 -0.001 0.000 0.230 9 S C 2.073 176.706 174.600 0.055 0.000 1.046 9 S CA 1.485 59.756 58.200 0.118 0.000 1.135 9 S CB -1.633 61.627 63.200 0.100 0.000 1.056 9 S HN 0.659 nan 8.310 nan 0.000 0.426 10 c N 1.521 120.135 118.600 0.024 0.000 2.667 10 c HA 0.468 5.037 4.570 -0.001 0.000 0.287 10 c C 2.583 176.669 174.090 -0.006 0.000 1.256 10 c CA 1.451 57.774 56.329 -0.011 0.000 1.738 10 c CB -0.592 41.894 42.510 -0.040 0.000 2.113 10 c HN 1.039 nan 8.230 nan 0.000 0.470 11 G N -0.168 108.625 108.800 -0.012 0.000 3.211 11 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.202 11 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.202 11 G C 0.165 175.049 174.900 -0.025 0.000 1.035 11 G CA 0.179 45.272 45.100 -0.011 0.000 0.846 11 G HN 0.661 nan 8.290 nan 0.000 0.464 12 K N 2.171 122.551 120.400 -0.033 0.000 2.451 12 K HA 0.397 4.716 4.320 -0.001 0.000 0.280 12 K C 1.196 177.768 176.600 -0.046 0.000 1.020 12 K CA 0.143 56.409 56.287 -0.036 0.000 1.008 12 K CB 0.698 33.175 32.500 -0.037 0.000 0.917 12 K HN 0.325 nan 8.250 nan 0.000 0.478 13 V N 3.161 123.053 119.914 -0.037 0.000 2.928 13 V HA -0.041 4.078 4.120 -0.001 0.000 0.307 13 V C 1.089 177.157 176.094 -0.043 0.000 1.105 13 V CA 0.077 62.354 62.300 -0.040 0.000 1.223 13 V CB 0.695 32.503 31.823 -0.025 0.000 0.930 13 V HN 0.758 nan 8.190 nan 0.000 0.499 14 V N -0.556 119.328 119.914 -0.049 0.000 3.071 14 V HA 0.307 4.426 4.120 -0.001 0.000 0.244 14 V C 1.973 178.058 176.094 -0.015 0.000 1.644 14 V CA 0.571 62.849 62.300 -0.037 0.000 1.090 14 V CB -0.621 31.163 31.823 -0.064 0.000 0.981 14 V HN 0.928 nan 8.190 nan 0.000 0.422 15 G N 2.252 111.023 108.800 -0.050 0.000 2.601 15 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.214 15 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.214 15 G C 0.980 175.889 174.900 0.016 0.000 1.132 15 G CA 1.392 46.464 45.100 -0.047 0.000 0.761 15 G HN 0.778 nan 8.290 nan 0.000 0.550 16 D N -0.560 119.855 120.400 0.025 0.000 2.369 16 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 16 D C 1.661 177.999 176.300 0.063 0.000 1.077 16 D CA 0.142 54.165 54.000 0.038 0.000 0.842 16 D CB -0.111 40.699 40.800 0.017 0.000 0.947 16 D HN 0.239 nan 8.370 nan 0.000 0.509 17 K N -0.588 119.863 120.400 0.085 0.000 2.353 17 K HA 0.122 4.442 4.320 -0.001 0.000 0.195 17 K C 1.417 178.115 176.600 0.164 0.000 1.031 17 K CA -0.458 55.886 56.287 0.094 0.000 1.079 17 K CB 0.349 32.880 32.500 0.051 0.000 0.857 17 K HN 0.109 nan 8.250 nan 0.000 0.535 18 W N 2.533 123.858 121.300 0.041 0.000 2.322 18 W HA -0.257 4.403 4.660 -0.001 0.000 0.326 18 W C 1.369 177.978 176.519 0.151 0.000 1.224 18 W CA 1.711 59.121 57.345 0.108 0.000 1.257 18 W CB 0.041 29.528 29.460 0.046 0.000 1.174 18 W HN 0.092 nan 8.180 nan 0.000 0.460 19 E N 0.205 120.401 120.200 -0.007 0.000 2.058 19 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 19 E C 2.151 178.666 176.600 -0.142 0.000 0.997 19 E CA 2.050 58.380 56.400 -0.116 0.000 0.801 19 E CB -0.554 29.169 29.700 0.039 0.000 0.746 19 E HN 0.224 nan 8.360 nan 0.000 0.450 20 S N 0.628 116.300 115.700 -0.046 0.000 2.372 20 S HA -0.233 4.236 4.470 -0.001 0.000 0.227 20 S C 1.805 176.371 174.600 -0.057 0.000 1.044 20 S CA 1.749 59.930 58.200 -0.031 0.000 1.050 20 S CB -0.583 62.627 63.200 0.016 0.000 0.901 20 S HN 0.423 nan 8.310 nan 0.000 0.447 21 Y N 1.784 121.955 120.300 -0.215 0.000 2.263 21 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 21 Y C 1.726 177.439 175.900 -0.312 0.000 1.130 21 Y CA 0.861 58.815 58.100 -0.243 0.000 1.179 21 Y CB -0.421 37.893 38.460 -0.245 0.000 0.998 21 Y HN 0.072 nan 8.280 nan 0.000 0.532 22 L N 1.000 121.805 121.223 -0.696 0.000 2.275 22 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 22 L C 1.956 178.583 176.870 -0.404 0.000 1.119 22 L CA 1.207 55.639 54.840 -0.681 0.000 0.790 22 L CB -0.915 40.813 42.059 -0.551 0.000 0.919 22 L HN 0.290 nan 8.230 nan 0.000 0.443 23 N N -0.846 117.681 118.700 -0.290 0.000 2.333 23 N HA 0.010 4.750 4.740 -0.001 0.000 0.178 23 N C 1.818 177.228 175.510 -0.166 0.000 1.018 23 N CA 0.793 53.734 53.050 -0.182 0.000 0.882 23 N CB 0.039 38.457 38.487 -0.115 0.000 0.984 23 N HN 0.286 nan 8.380 nan 0.000 0.434 24 L N 0.514 121.629 121.223 -0.179 0.000 2.141 24 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 24 L C 2.018 178.796 176.870 -0.152 0.000 1.094 24 L CA 0.578 55.342 54.840 -0.126 0.000 0.763 24 L CB -0.318 41.698 42.059 -0.072 0.000 0.908 24 L HN 0.098 nan 8.230 nan 0.000 0.437 25 L N -0.737 120.333 121.223 -0.256 0.000 1.971 25 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 25 L C 2.594 179.369 176.870 -0.157 0.000 1.083 25 L CA 1.302 56.006 54.840 -0.227 0.000 0.753 25 L CB -0.940 40.910 42.059 -0.349 0.000 0.893 25 L HN 0.221 nan 8.230 nan 0.000 0.436 26 Q N -0.321 119.374 119.800 -0.175 0.000 2.308 26 Q HA -0.231 4.108 4.340 -0.001 0.000 0.209 26 Q C 1.972 177.917 176.000 -0.090 0.000 0.985 26 Q CA 1.577 57.307 55.803 -0.122 0.000 0.881 26 Q CB 0.243 28.902 28.738 -0.131 0.000 0.917 26 Q HN 0.444 nan 8.270 nan 0.000 0.443 27 E N -0.318 119.825 120.200 -0.094 0.000 2.279 27 E HA -0.038 4.311 4.350 -0.001 0.000 0.199 27 E C 0.199 176.767 176.600 -0.054 0.000 0.893 27 E CA 0.578 56.937 56.400 -0.068 0.000 0.978 27 E CB 0.518 30.177 29.700 -0.069 0.000 0.964 27 E HN 0.396 nan 8.360 nan 0.000 0.486 28 D N 1.858 122.225 120.400 -0.055 0.000 2.434 28 D HA 0.048 4.687 4.640 -0.001 0.000 0.232 28 D C -0.689 175.588 176.300 -0.038 0.000 1.166 28 D CA -0.018 53.958 54.000 -0.040 0.000 0.830 28 D CB -0.396 40.384 40.800 -0.033 0.000 0.960 28 D HN 0.161 nan 8.370 nan 0.000 0.497 29 E N 0.641 120.813 120.200 -0.046 0.000 2.359 29 E HA -0.220 4.129 4.350 -0.001 0.000 0.157 29 E C -0.482 176.097 176.600 -0.036 0.000 1.718 29 E CA 0.357 56.732 56.400 -0.042 0.000 0.620 29 E CB -1.213 28.468 29.700 -0.031 0.000 1.057 29 E HN 0.453 nan 8.360 nan 0.000 0.322 30 L N 1.776 122.972 121.223 -0.045 0.000 2.354 30 L HA 0.333 4.672 4.340 -0.001 0.000 0.264 30 L C 0.445 177.301 176.870 -0.023 0.000 1.008 30 L CA -1.066 53.756 54.840 -0.029 0.000 0.819 30 L CB 1.597 43.641 42.059 -0.025 0.000 1.339 30 L HN 0.270 nan 8.230 nan 0.000 0.420 31 D N 1.271 121.671 120.400 -0.000 0.000 2.317 31 D HA 0.020 4.659 4.640 -0.001 0.000 0.252 31 D C 0.370 176.699 176.300 0.048 0.000 1.174 31 D CA -0.342 53.667 54.000 0.016 0.000 0.866 31 D CB 1.742 42.553 40.800 0.018 0.000 1.127 31 D HN 0.519 nan 8.370 nan 0.000 0.467 32 E N 2.812 123.057 120.200 0.076 0.000 2.315 32 E HA -0.244 4.106 4.350 -0.001 0.000 0.215 32 E C 2.049 178.745 176.600 0.160 0.000 1.069 32 E CA 1.824 58.341 56.400 0.196 0.000 0.859 32 E CB -0.826 29.019 29.700 0.241 0.000 0.743 32 E HN 0.767 nan 8.360 nan 0.000 0.469 33 G N -0.507 108.349 108.800 0.093 0.000 2.443 33 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 33 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 33 G C 1.482 176.418 174.900 0.059 0.000 1.131 33 G CA 1.323 46.463 45.100 0.067 0.000 0.775 33 G HN 0.376 nan 8.290 nan 0.000 0.547 34 T N 1.132 115.721 114.554 0.058 0.000 2.925 34 T HA 0.308 4.657 4.350 -0.001 0.000 0.245 34 T C 2.839 177.575 174.700 0.060 0.000 1.025 34 T CA 0.891 63.018 62.100 0.045 0.000 1.149 34 T CB -0.479 68.406 68.868 0.029 0.000 0.866 34 T HN 0.301 nan 8.240 nan 0.000 0.437 35 A N 2.667 125.538 122.820 0.084 0.000 1.873 35 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 35 A C 2.267 179.930 177.584 0.132 0.000 1.269 35 A CA 1.745 53.858 52.037 0.126 0.000 0.671 35 A CB -1.365 17.761 19.000 0.211 0.000 0.842 35 A HN 0.413 nan 8.150 nan 0.000 0.460 36 L N -0.656 120.648 121.223 0.134 0.000 1.987 36 L HA -0.314 4.025 4.340 -0.001 0.000 0.230 36 L C 2.892 179.778 176.870 0.026 0.000 1.089 36 L CA 2.568 57.425 54.840 0.029 0.000 0.802 36 L CB -1.375 40.688 42.059 0.006 0.000 0.905 36 L HN 0.516 nan 8.230 nan 0.000 0.441 37 S N -0.731 114.988 115.700 0.033 0.000 2.369 37 S HA -0.313 4.156 4.470 -0.001 0.000 0.225 37 S C 1.943 176.557 174.600 0.022 0.000 1.043 37 S CA 2.059 60.273 58.200 0.025 0.000 1.074 37 S CB -0.492 62.724 63.200 0.027 0.000 0.962 37 S HN 0.346 nan 8.310 nan 0.000 0.433 38 R N 1.065 121.582 120.500 0.029 0.000 2.117 38 R HA -0.074 4.265 4.340 -0.001 0.000 0.243 38 R C 1.592 177.906 176.300 0.023 0.000 1.143 38 R CA 1.302 57.417 56.100 0.024 0.000 0.968 38 R CB -0.433 29.883 30.300 0.027 0.000 0.863 38 R HN 0.383 nan 8.270 nan 0.000 0.444 39 L N -0.430 120.810 121.223 0.029 0.000 2.627 39 L HA 0.233 4.572 4.340 -0.001 0.000 0.233 39 L C 1.408 178.282 176.870 0.007 0.000 1.144 39 L CA 0.580 55.433 54.840 0.022 0.000 0.892 39 L CB 0.348 42.426 42.059 0.032 0.000 1.039 39 L HN 0.638 nan 8.230 nan 0.000 0.442 40 G N -0.376 108.426 108.800 0.004 0.000 2.258 40 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.233 40 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.233 40 G C 0.344 175.238 174.900 -0.009 0.000 1.006 40 G CA -0.368 44.730 45.100 -0.003 0.000 0.620 40 G HN 0.176 nan 8.290 nan 0.000 0.511 41 L N 1.643 122.858 121.223 -0.014 0.000 2.562 41 L HA 0.265 4.604 4.340 -0.001 0.000 0.271 41 L C 1.773 178.639 176.870 -0.008 0.000 1.167 41 L CA 0.981 55.809 54.840 -0.020 0.000 0.917 41 L CB 0.517 42.555 42.059 -0.035 0.000 1.187 41 L HN 0.584 nan 8.230 nan 0.000 0.482 42 K N 4.136 124.528 120.400 -0.013 0.000 2.380 42 K HA 0.118 4.437 4.320 -0.001 0.000 0.200 42 K C 0.509 177.103 176.600 -0.011 0.000 1.201 42 K CA -0.468 55.817 56.287 -0.003 0.000 0.916 42 K CB 0.272 32.767 32.500 -0.008 0.000 1.187 42 K HN 0.537 nan 8.250 nan 0.000 0.498 43 R N 1.331 121.796 120.500 -0.058 0.000 2.441 43 R HA 0.089 4.428 4.340 -0.001 0.000 0.284 43 R C 0.518 176.761 176.300 -0.095 0.000 1.070 43 R CA -0.508 55.504 56.100 -0.146 0.000 1.047 43 R CB -0.071 30.104 30.300 -0.208 0.000 1.016 43 R HN 0.224 nan 8.270 nan 0.000 0.477 44 Y N 1.129 121.432 120.300 0.004 0.000 2.509 44 Y HA -0.031 4.518 4.550 -0.001 0.000 0.293 44 Y C 1.846 177.753 175.900 0.012 0.000 1.133 44 Y CA -0.177 57.927 58.100 0.006 0.000 1.283 44 Y CB -1.032 37.434 38.460 0.011 0.000 1.001 44 Y HN 0.705 nan 8.280 nan 0.000 0.555 45 C N -1.522 117.766 119.300 -0.020 0.000 2.453 45 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 45 C C 2.633 177.645 174.990 0.038 0.000 1.262 45 C CA 0.537 59.594 59.018 0.065 0.000 1.718 45 C CB -1.555 26.165 27.740 -0.034 0.000 2.031 45 C HN 0.674 nan 8.230 nan 0.000 0.480 46 c N 0.364 118.948 118.600 -0.026 0.000 2.432 46 c HA 0.010 4.580 4.570 -0.001 0.000 0.280 46 c C 3.236 177.315 174.090 -0.019 0.000 1.353 46 c CA 1.136 57.443 56.329 -0.038 0.000 1.766 46 c CB -1.519 40.956 42.510 -0.058 0.000 1.924 46 c HN 0.654 nan 8.230 nan 0.000 0.509 47 R N 0.954 121.468 120.500 0.022 0.000 2.055 47 R HA -0.085 4.254 4.340 -0.001 0.000 0.226 47 R C 2.355 178.672 176.300 0.027 0.000 1.135 47 R CA 1.384 57.498 56.100 0.024 0.000 0.959 47 R CB -0.219 30.128 30.300 0.078 0.000 0.854 47 R HN 0.557 nan 8.270 nan 0.000 0.431 48 R N -0.032 120.514 120.500 0.078 0.000 2.200 48 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 48 R C 1.751 178.083 176.300 0.053 0.000 1.127 48 R CA 1.628 57.774 56.100 0.077 0.000 0.989 48 R CB -0.584 29.786 30.300 0.117 0.000 0.869 48 R HN 0.133 nan 8.270 nan 0.000 0.459 49 M N -0.096 119.512 119.600 0.013 0.000 2.229 49 M HA 0.080 4.559 4.480 -0.001 0.000 0.264 49 M C 1.436 177.738 176.300 0.004 0.000 1.063 49 M CA 1.326 56.605 55.300 -0.035 0.000 1.114 49 M CB 0.119 32.631 32.600 -0.146 0.000 1.387 49 M HN 0.218 nan 8.290 nan 0.000 0.420 50 I N -1.145 119.422 120.570 -0.005 0.000 2.364 50 I HA -0.101 4.069 4.170 -0.001 0.000 0.241 50 I C 1.967 178.128 176.117 0.073 0.000 1.082 50 I CA 0.601 61.916 61.300 0.024 0.000 1.401 50 I CB -1.355 36.518 38.000 -0.212 0.000 1.126 50 I HN 0.225 nan 8.210 nan 0.000 0.429 51 L N 0.921 122.128 121.223 -0.028 0.000 2.456 51 L HA -0.217 4.122 4.340 -0.001 0.000 0.225 51 L C 1.843 178.798 176.870 0.142 0.000 1.142 51 L CA 1.975 56.854 54.840 0.065 0.000 0.796 51 L CB -1.178 40.912 42.059 0.051 0.000 0.920 51 L HN 0.276 nan 8.230 nan 0.000 0.446 52 T N -3.117 111.514 114.554 0.129 0.000 3.182 52 T HA 0.033 4.382 4.350 -0.001 0.000 0.244 52 T C 0.395 175.132 174.700 0.061 0.000 0.981 52 T CA 0.074 62.238 62.100 0.105 0.000 1.182 52 T CB -0.424 68.490 68.868 0.076 0.000 1.043 52 T HN 0.394 nan 8.240 nan 0.000 0.424 53 H N 2.357 121.427 119.070 0.000 0.000 3.012 53 H HA -0.110 4.445 4.556 -0.002 0.000 0.227 53 H C -1.158 174.066 175.328 -0.173 0.000 0.720 53 H CA 0.354 56.319 56.048 -0.139 0.000 1.490 53 H CB -0.444 29.114 29.762 -0.341 0.000 1.343 53 H HN 0.082 nan 8.280 nan 0.000 0.455 54 V N 6.892 126.309 119.914 -0.829 0.000 2.294 54 V HA -0.056 4.064 4.120 -0.001 0.000 0.272 54 V C 0.405 176.145 176.094 -0.589 0.000 1.027 54 V CA -0.476 61.471 62.300 -0.588 0.000 0.823 54 V CB 1.051 32.760 31.823 -0.190 0.000 1.030 54 V HN 0.796 nan 8.190 nan 0.000 0.457 55 D N 4.146 124.191 120.400 -0.591 0.000 2.715 55 D HA -0.149 4.490 4.640 -0.001 0.000 0.230 55 D C 1.602 177.919 176.300 0.028 0.000 1.245 55 D CA 0.692 54.607 54.000 -0.142 0.000 1.229 55 D CB -0.172 40.657 40.800 0.049 0.000 1.111 55 D HN 0.552 nan 8.370 nan 0.000 0.454 56 L N -0.345 120.904 121.223 0.043 0.000 2.263 56 L HA -0.224 4.115 4.340 -0.001 0.000 0.216 56 L C 2.192 179.266 176.870 0.339 0.000 1.111 56 L CA 0.226 55.126 54.840 0.099 0.000 0.773 56 L CB -0.357 41.772 42.059 0.115 0.000 0.906 56 L HN 0.290 nan 8.230 nan 0.000 0.439 57 I N 0.289 121.155 120.570 0.493 0.000 2.163 57 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 57 I C 2.435 178.781 176.117 0.381 0.000 1.085 57 I CA 1.620 63.236 61.300 0.526 0.000 1.347 57 I CB -0.334 37.784 38.000 0.196 0.000 1.044 57 I HN 0.196 nan 8.210 nan 0.000 0.408 58 E N 0.542 120.873 120.200 0.218 0.000 2.339 58 E HA -0.269 4.080 4.350 -0.001 0.000 0.201 58 E C 2.065 178.734 176.600 0.115 0.000 1.015 58 E CA 1.190 57.679 56.400 0.149 0.000 0.841 58 E CB -0.168 29.608 29.700 0.126 0.000 0.754 58 E HN 0.604 nan 8.360 nan 0.000 0.508 59 K N -1.085 119.379 120.400 0.107 0.000 2.276 59 K HA 0.101 4.420 4.320 -0.001 0.000 0.198 59 K C 1.792 178.443 176.600 0.085 0.000 1.052 59 K CA 0.160 56.441 56.287 -0.010 0.000 0.984 59 K CB 0.095 32.508 32.500 -0.146 0.000 0.836 59 K HN 0.079 nan 8.250 nan 0.000 0.490 60 F N 0.959 120.998 119.950 0.148 0.000 2.604 60 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 60 F C 1.593 177.534 175.800 0.236 0.000 1.131 60 F CA 0.165 58.337 58.000 0.288 0.000 1.457 60 F CB -0.363 38.746 39.000 0.182 0.000 1.095 60 F HN -0.123 nan 8.300 nan 0.000 0.574 61 L N -0.214 121.203 121.223 0.322 0.000 2.156 61 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 61 L C 2.482 179.428 176.870 0.127 0.000 1.095 61 L CA 0.698 55.650 54.840 0.188 0.000 0.770 61 L CB -0.540 41.596 42.059 0.128 0.000 0.914 61 L HN -0.068 nan 8.230 nan 0.000 0.439 62 R N -0.124 120.405 120.500 0.048 0.000 2.204 62 R HA -0.166 4.173 4.340 -0.001 0.000 0.253 62 R C -0.307 175.870 176.300 -0.205 0.000 1.172 62 R CA 1.115 57.133 56.100 -0.137 0.000 0.994 62 R CB -0.647 29.477 30.300 -0.293 0.000 0.874 62 R HN 0.252 nan 8.270 nan 0.000 0.462 63 Y N -0.007 120.334 120.300 0.068 0.000 2.326 63 Y HA 0.157 4.706 4.550 -0.001 0.000 0.337 63 Y C 1.344 177.274 175.900 0.049 0.000 1.023 63 Y CA -0.853 57.281 58.100 0.056 0.000 1.143 63 Y CB 0.795 39.295 38.460 0.067 0.000 1.183 63 Y HN -0.044 nan 8.280 nan 0.000 0.485 64 N N 2.532 121.336 118.700 0.175 0.000 2.009 64 N HA -0.226 4.513 4.740 -0.001 0.000 0.166 64 N C -1.054 174.506 175.510 0.084 0.000 0.837 64 N CA 1.959 55.073 53.050 0.106 0.000 0.866 64 N CB -1.233 37.309 38.487 0.091 0.000 0.972 64 N HN 0.721 nan 8.380 nan 0.000 0.987 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.131 63.100 0.052 0.000 0.000 65 P CB 0.000 31.728 31.700 0.046 0.000 0.000