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 2ja6_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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.472 55.300 0.287 0.000 0.988 1 M CB 0.000 32.754 32.600 0.256 0.000 1.302 2 I N -0.318 120.295 120.570 0.071 0.000 9.142 2 I HA -0.208 3.962 4.170 0.000 0.000 0.126 2 I C -0.010 175.746 176.117 -0.601 0.000 1.859 2 I CA 0.390 61.611 61.300 -0.132 0.000 2.052 2 I CB -0.898 37.036 38.000 -0.110 0.000 3.947 2 I HN 0.046 nan 8.210 nan 0.000 0.174 3 V N 6.071 125.658 119.914 -0.546 0.000 2.924 3 V HA 0.195 4.315 4.120 0.000 0.000 0.305 3 V C -1.874 173.915 176.094 -0.508 0.000 1.073 3 V CA -0.827 61.031 62.300 -0.737 0.000 1.098 3 V CB 1.003 32.630 31.823 -0.327 0.000 1.000 3 V HN 0.603 nan 8.190 nan 0.000 0.484 4 P HA 0.241 nan 4.420 nan 0.000 0.286 4 P C -0.554 176.618 177.300 -0.214 0.000 1.321 4 P CA -0.230 62.681 63.100 -0.315 0.000 0.790 4 P CB 0.573 32.023 31.700 -0.416 0.000 0.897 5 V N 5.741 125.575 119.914 -0.132 0.000 2.694 5 V HA -0.023 4.097 4.120 0.000 0.000 0.306 5 V C 0.910 176.953 176.094 -0.085 0.000 1.054 5 V CA -0.031 62.220 62.300 -0.081 0.000 1.161 5 V CB -0.817 30.979 31.823 -0.044 0.000 0.916 5 V HN 0.711 nan 8.190 nan 0.000 0.490 6 R N 1.052 121.509 120.500 -0.072 0.000 1.150 6 R HA -0.182 4.159 4.340 0.000 0.000 0.414 6 R C -0.059 176.157 176.300 -0.140 0.000 1.364 6 R CA 0.399 56.457 56.100 -0.070 0.000 1.412 6 R CB -1.131 29.154 30.300 -0.026 0.000 3.826 6 R HN 0.952 nan 8.270 nan 0.000 0.481 7 C N 2.644 121.865 119.300 -0.132 0.000 2.520 7 C HA 0.434 4.894 4.460 0.000 0.000 0.376 7 C C 1.855 176.792 174.990 -0.089 0.000 1.268 7 C CA -0.613 58.276 59.018 -0.215 0.000 2.414 7 C CB -0.073 27.587 27.740 -0.133 0.000 2.521 7 C HN 0.582 nan 8.230 nan 0.000 0.618 8 F N 2.354 122.278 119.950 -0.044 0.000 2.017 8 F HA -0.030 4.497 4.527 0.000 0.000 0.289 8 F C 2.738 178.510 175.800 -0.047 0.000 1.233 8 F CA 1.215 59.188 58.000 -0.045 0.000 1.140 8 F CB -1.025 37.947 39.000 -0.046 0.000 0.987 8 F HN 0.741 nan 8.300 nan 0.000 0.489 9 S N 0.788 116.605 115.700 0.194 0.000 2.452 9 S HA -0.428 4.042 4.470 0.000 0.000 0.253 9 S C 2.117 176.729 174.600 0.019 0.000 1.061 9 S CA 1.758 59.992 58.200 0.056 0.000 1.273 9 S CB -1.649 61.545 63.200 -0.009 0.000 1.191 9 S HN 0.736 nan 8.310 nan 0.000 0.430 10 c N 1.844 120.440 118.600 -0.007 0.000 2.473 10 c HA 0.387 4.957 4.570 0.000 0.000 0.279 10 c C 2.467 176.557 174.090 0.000 0.000 1.250 10 c CA 1.079 57.400 56.329 -0.012 0.000 1.713 10 c CB -1.293 41.202 42.510 -0.024 0.000 2.066 10 c HN 1.268 nan 8.230 nan 0.000 0.474 11 G N 0.272 109.071 108.800 -0.001 0.000 2.229 11 G HA2 -0.131 3.829 3.960 0.000 0.000 0.189 11 G HA3 -0.131 3.829 3.960 0.000 0.000 0.189 11 G C 0.142 175.037 174.900 -0.007 0.000 1.000 11 G CA 0.269 45.371 45.100 0.004 0.000 0.663 11 G HN 0.866 nan 8.290 nan 0.000 0.493 12 K N 1.602 121.994 120.400 -0.014 0.000 2.401 12 K HA 0.453 4.773 4.320 0.000 0.000 0.278 12 K C 1.194 177.782 176.600 -0.021 0.000 1.018 12 K CA -0.230 56.050 56.287 -0.012 0.000 0.981 12 K CB 0.637 33.132 32.500 -0.008 0.000 0.933 12 K HN 0.122 nan 8.250 nan 0.000 0.477 13 V N 3.679 123.586 119.914 -0.012 0.000 2.953 13 V HA -0.084 4.036 4.120 0.000 0.000 0.304 13 V C 0.789 176.873 176.094 -0.016 0.000 1.138 13 V CA 0.285 62.578 62.300 -0.012 0.000 1.266 13 V CB 0.923 32.746 31.823 0.000 0.000 0.923 13 V HN 0.724 nan 8.190 nan 0.000 0.505 14 V N 2.093 121.995 119.914 -0.022 0.000 4.210 14 V HA 0.179 4.300 4.120 0.000 0.000 0.481 14 V C 1.439 177.534 176.094 0.001 0.000 1.776 14 V CA 0.441 62.732 62.300 -0.014 0.000 1.990 14 V CB 0.139 31.928 31.823 -0.056 0.000 1.062 14 V HN 0.965 nan 8.190 nan 0.000 0.513 15 G N 1.190 109.991 108.800 0.002 0.000 2.464 15 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 15 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 15 G C 0.936 175.882 174.900 0.077 0.000 1.138 15 G CA 1.316 46.424 45.100 0.013 0.000 0.793 15 G HN 0.675 nan 8.290 nan 0.000 0.539 16 D N 1.320 121.768 120.400 0.079 0.000 2.110 16 D HA -0.016 4.624 4.640 0.000 0.000 0.202 16 D C 1.962 178.350 176.300 0.147 0.000 0.975 16 D CA 0.625 54.686 54.000 0.102 0.000 0.839 16 D CB -0.495 40.345 40.800 0.067 0.000 0.996 16 D HN 0.074 nan 8.370 nan 0.000 0.464 17 K N 0.195 120.672 120.400 0.129 0.000 2.385 17 K HA -0.171 4.149 4.320 0.000 0.000 0.202 17 K C 1.476 178.219 176.600 0.239 0.000 1.044 17 K CA 0.997 57.373 56.287 0.148 0.000 0.933 17 K CB -0.478 32.092 32.500 0.116 0.000 0.744 17 K HN 0.447 nan 8.250 nan 0.000 0.479 18 W N 1.664 123.005 121.300 0.068 0.000 2.289 18 W HA -0.324 4.336 4.660 0.000 0.000 0.328 18 W C 1.477 178.084 176.519 0.146 0.000 1.241 18 W CA 1.810 59.220 57.345 0.110 0.000 1.221 18 W CB -0.252 29.271 29.460 0.105 0.000 1.175 18 W HN 0.165 nan 8.180 nan 0.000 0.457 19 E N 0.269 120.524 120.200 0.091 0.000 2.114 19 E HA -0.252 4.098 4.350 0.000 0.000 0.199 19 E C 2.174 178.710 176.600 -0.107 0.000 1.008 19 E CA 2.128 58.477 56.400 -0.084 0.000 0.810 19 E CB -0.642 29.087 29.700 0.048 0.000 0.739 19 E HN 0.187 nan 8.360 nan 0.000 0.456 20 S N 0.429 116.122 115.700 -0.013 0.000 2.353 20 S HA -0.216 4.254 4.470 0.000 0.000 0.222 20 S C 1.766 176.338 174.600 -0.047 0.000 1.035 20 S CA 1.510 59.701 58.200 -0.014 0.000 1.025 20 S CB -0.501 62.720 63.200 0.035 0.000 0.902 20 S HN 0.388 nan 8.310 nan 0.000 0.440 21 Y N 2.061 122.268 120.300 -0.155 0.000 2.089 21 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 21 Y C 2.166 177.874 175.900 -0.319 0.000 1.139 21 Y CA 1.402 59.387 58.100 -0.191 0.000 1.123 21 Y CB -0.689 37.681 38.460 -0.150 0.000 0.980 21 Y HN 0.166 nan 8.280 nan 0.000 0.493 22 L N 1.436 122.395 121.223 -0.440 0.000 2.351 22 L HA -0.237 4.103 4.340 0.000 0.000 0.220 22 L C 1.616 178.232 176.870 -0.423 0.000 1.127 22 L CA 1.922 56.392 54.840 -0.617 0.000 0.786 22 L CB -1.174 40.350 42.059 -0.891 0.000 0.914 22 L HN 0.353 nan 8.230 nan 0.000 0.443 23 N N -0.959 117.551 118.700 -0.318 0.000 2.305 23 N HA 0.006 4.746 4.740 0.000 0.000 0.179 23 N C 1.434 176.812 175.510 -0.220 0.000 1.019 23 N CA 0.668 53.589 53.050 -0.215 0.000 0.869 23 N CB -0.119 38.284 38.487 -0.140 0.000 1.000 23 N HN 0.343 nan 8.380 nan 0.000 0.431 24 L N 0.671 121.740 121.223 -0.256 0.000 2.784 24 L HA -0.047 4.293 4.340 0.000 0.000 0.247 24 L C 1.112 177.812 176.870 -0.283 0.000 1.162 24 L CA 0.339 55.040 54.840 -0.233 0.000 0.881 24 L CB -0.360 41.567 42.059 -0.220 0.000 1.032 24 L HN 0.265 nan 8.230 nan 0.000 0.446 25 L N -1.840 119.197 121.223 -0.310 0.000 2.783 25 L HA 0.001 4.342 4.340 0.000 0.000 0.174 25 L C 2.316 179.080 176.870 -0.176 0.000 1.235 25 L CA 0.270 54.945 54.840 -0.275 0.000 0.862 25 L CB -0.500 41.350 42.059 -0.349 0.000 1.249 25 L HN 0.107 nan 8.230 nan 0.000 0.518 26 Q N 0.676 120.379 119.800 -0.162 0.000 2.014 26 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 26 Q C 1.772 177.716 176.000 -0.093 0.000 0.993 26 Q CA 2.063 57.800 55.803 -0.111 0.000 0.850 26 Q CB 0.105 28.784 28.738 -0.098 0.000 0.916 26 Q HN 0.414 nan 8.270 nan 0.000 0.417 27 E N 0.400 120.542 120.200 -0.097 0.000 2.002 27 E HA -0.135 4.215 4.350 0.000 0.000 0.196 27 E C 1.119 177.674 176.600 -0.075 0.000 0.974 27 E CA 1.025 57.379 56.400 -0.077 0.000 0.853 27 E CB -0.169 29.488 29.700 -0.072 0.000 0.808 27 E HN 0.346 nan 8.360 nan 0.000 0.492 28 D N 1.792 122.143 120.400 -0.081 0.000 2.423 28 D HA -0.034 4.606 4.640 0.000 0.000 0.263 28 D C -0.731 175.522 176.300 -0.078 0.000 1.255 28 D CA 0.429 54.386 54.000 -0.072 0.000 0.965 28 D CB -0.762 39.995 40.800 -0.072 0.000 0.933 28 D HN 0.158 nan 8.370 nan 0.000 0.507 29 E N 0.261 120.412 120.200 -0.081 0.000 0.804 29 E HA -0.216 4.135 4.350 0.000 0.000 0.289 29 E C -0.194 176.362 176.600 -0.074 0.000 0.679 29 E CA 0.331 56.684 56.400 -0.078 0.000 1.015 29 E CB -0.313 29.352 29.700 -0.058 0.000 0.772 29 E HN 0.464 nan 8.360 nan 0.000 0.308 30 L N 1.657 122.823 121.223 -0.095 0.000 2.183 30 L HA 0.444 4.785 4.340 0.000 0.000 0.253 30 L C -0.040 176.782 176.870 -0.079 0.000 1.048 30 L CA -1.198 53.595 54.840 -0.080 0.000 0.890 30 L CB 1.293 43.301 42.059 -0.084 0.000 1.476 30 L HN 0.287 nan 8.230 nan 0.000 0.455 31 D N -0.893 119.475 120.400 -0.053 0.000 2.278 31 D HA 0.218 4.858 4.640 0.000 0.000 0.245 31 D C 0.169 176.461 176.300 -0.014 0.000 1.052 31 D CA -0.479 53.501 54.000 -0.033 0.000 0.834 31 D CB 2.095 42.886 40.800 -0.014 0.000 1.194 31 D HN 0.394 nan 8.370 nan 0.000 0.481 32 E N 2.272 122.479 120.200 0.011 0.000 2.194 32 E HA -0.258 4.092 4.350 0.000 0.000 0.246 32 E C 2.106 178.773 176.600 0.111 0.000 0.974 32 E CA 2.374 58.835 56.400 0.103 0.000 0.949 32 E CB -1.171 28.617 29.700 0.147 0.000 0.896 32 E HN 0.776 nan 8.360 nan 0.000 0.550 33 G N -0.425 108.428 108.800 0.089 0.000 2.869 33 G HA2 -0.443 3.517 3.960 0.000 0.000 0.236 33 G HA3 -0.443 3.517 3.960 0.000 0.000 0.236 33 G C 1.714 176.650 174.900 0.060 0.000 1.134 33 G CA 2.706 47.846 45.100 0.067 0.000 0.748 33 G HN 0.392 nan 8.290 nan 0.000 0.644 34 T N 1.692 116.269 114.554 0.039 0.000 2.588 34 T HA 0.049 4.399 4.350 0.000 0.000 0.261 34 T C 2.800 177.524 174.700 0.040 0.000 1.069 34 T CA 2.612 64.728 62.100 0.027 0.000 1.172 34 T CB -0.919 67.952 68.868 0.005 0.000 0.863 34 T HN 0.693 nan 8.240 nan 0.000 0.408 35 A N 1.674 124.511 122.820 0.029 0.000 1.935 35 A HA -0.240 4.080 4.320 0.000 0.000 0.224 35 A C 2.302 179.959 177.584 0.122 0.000 1.324 35 A CA 2.151 54.207 52.037 0.031 0.000 0.686 35 A CB -1.369 17.595 19.000 -0.060 0.000 0.837 35 A HN 0.507 nan 8.150 nan 0.000 0.481 36 L N -1.029 120.306 121.223 0.187 0.000 1.943 36 L HA -0.231 4.109 4.340 0.000 0.000 0.215 36 L C 2.869 179.795 176.870 0.094 0.000 1.074 36 L CA 1.843 56.781 54.840 0.164 0.000 0.759 36 L CB -1.052 41.083 42.059 0.127 0.000 0.888 36 L HN 0.441 nan 8.230 nan 0.000 0.433 37 S N -0.496 115.246 115.700 0.069 0.000 2.408 37 S HA -0.359 4.111 4.470 0.000 0.000 0.241 37 S C 2.006 176.631 174.600 0.042 0.000 1.080 37 S CA 2.216 60.444 58.200 0.047 0.000 1.109 37 S CB -0.552 62.669 63.200 0.035 0.000 0.966 37 S HN 0.329 nan 8.310 nan 0.000 0.449 38 R N 0.760 121.285 120.500 0.042 0.000 2.096 38 R HA 0.017 4.357 4.340 0.000 0.000 0.235 38 R C 1.939 178.262 176.300 0.039 0.000 1.127 38 R CA 1.132 57.251 56.100 0.031 0.000 0.968 38 R CB -0.327 29.985 30.300 0.021 0.000 0.861 38 R HN 0.375 nan 8.270 nan 0.000 0.440 39 L N -0.486 120.772 121.223 0.059 0.000 2.549 39 L HA 0.084 4.424 4.340 0.000 0.000 0.229 39 L C 1.486 178.386 176.870 0.050 0.000 1.158 39 L CA 0.916 55.794 54.840 0.064 0.000 0.842 39 L CB 0.158 42.279 42.059 0.104 0.000 0.952 39 L HN 0.674 nan 8.230 nan 0.000 0.452 40 G N -0.589 108.237 108.800 0.043 0.000 2.232 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 40 G C 0.353 175.274 174.900 0.035 0.000 0.996 40 G CA -0.291 44.830 45.100 0.035 0.000 0.626 40 G HN 0.162 nan 8.290 nan 0.000 0.509 41 L N 1.554 122.801 121.223 0.040 0.000 2.600 41 L HA 0.284 4.624 4.340 0.000 0.000 0.278 41 L C 1.609 178.507 176.870 0.046 0.000 1.139 41 L CA 0.633 55.495 54.840 0.037 0.000 0.933 41 L CB 0.756 42.833 42.059 0.030 0.000 1.266 41 L HN 0.353 nan 8.230 nan 0.000 0.471 42 K N 4.830 125.259 120.400 0.048 0.000 2.190 42 K HA 0.086 4.406 4.320 0.000 0.000 0.202 42 K C 0.701 177.351 176.600 0.082 0.000 1.045 42 K CA -0.045 56.274 56.287 0.055 0.000 0.976 42 K CB 0.438 32.965 32.500 0.045 0.000 0.849 42 K HN 0.599 nan 8.250 nan 0.000 0.468 43 R N 1.102 121.669 120.500 0.112 0.000 2.368 43 R HA 0.107 4.447 4.340 0.000 0.000 0.302 43 R C 1.010 177.487 176.300 0.295 0.000 1.002 43 R CA -0.556 55.677 56.100 0.221 0.000 0.929 43 R CB 0.093 30.504 30.300 0.185 0.000 1.073 43 R HN 0.281 nan 8.270 nan 0.000 0.464 44 Y N 0.662 120.968 120.300 0.010 0.000 2.132 44 Y HA -0.387 4.163 4.550 0.000 0.000 0.280 44 Y C 2.186 178.089 175.900 0.006 0.000 1.193 44 Y CA 0.923 59.029 58.100 0.009 0.000 1.157 44 Y CB -1.314 37.155 38.460 0.015 0.000 0.966 44 Y HN 0.732 nan 8.280 nan 0.000 0.511 45 C N 2.133 121.335 119.300 -0.164 0.000 2.336 45 C HA -0.324 4.136 4.460 0.000 0.000 0.278 45 C C 2.619 177.569 174.990 -0.067 0.000 1.172 45 C CA 0.925 59.829 59.018 -0.189 0.000 1.779 45 C CB -1.846 25.764 27.740 -0.216 0.000 1.986 45 C HN 0.782 nan 8.230 nan 0.000 0.430 46 c N 0.795 119.368 118.600 -0.045 0.000 2.511 46 c HA 0.224 4.794 4.570 0.000 0.000 0.277 46 c C 2.622 176.694 174.090 -0.029 0.000 1.451 46 c CA 0.386 56.683 56.329 -0.052 0.000 1.735 46 c CB -2.246 40.241 42.510 -0.039 0.000 1.704 46 c HN 0.741 nan 8.230 nan 0.000 0.571 47 R N 1.890 122.399 120.500 0.016 0.000 2.048 47 R HA -0.044 4.296 4.340 0.000 0.000 0.221 47 R C 2.618 178.925 176.300 0.011 0.000 1.174 47 R CA 1.243 57.364 56.100 0.035 0.000 0.971 47 R CB -0.181 30.181 30.300 0.102 0.000 0.863 47 R HN 0.529 nan 8.270 nan 0.000 0.439 48 R N 0.390 120.913 120.500 0.040 0.000 2.133 48 R HA -0.188 4.152 4.340 0.000 0.000 0.247 48 R C 1.888 178.178 176.300 -0.016 0.000 1.151 48 R CA 1.974 58.093 56.100 0.032 0.000 0.971 48 R CB -1.066 29.269 30.300 0.058 0.000 0.866 48 R HN 0.177 nan 8.270 nan 0.000 0.447 49 M N 0.450 120.009 119.600 -0.069 0.000 2.151 49 M HA -0.166 4.314 4.480 0.000 0.000 0.256 49 M C 1.828 178.070 176.300 -0.096 0.000 1.072 49 M CA 1.792 57.004 55.300 -0.148 0.000 1.090 49 M CB -0.293 32.166 32.600 -0.235 0.000 1.294 49 M HN 0.251 nan 8.290 nan 0.000 0.415 50 I N -0.812 119.704 120.570 -0.089 0.000 2.193 50 I HA -0.188 3.982 4.170 0.000 0.000 0.240 50 I C 2.222 178.279 176.117 -0.099 0.000 1.084 50 I CA 0.955 62.199 61.300 -0.093 0.000 1.365 50 I CB -1.681 36.182 38.000 -0.228 0.000 1.064 50 I HN 0.343 nan 8.210 nan 0.000 0.410 51 L N 0.430 121.583 121.223 -0.116 0.000 2.556 51 L HA -0.170 4.170 4.340 0.000 0.000 0.230 51 L C 1.745 178.640 176.870 0.042 0.000 1.163 51 L CA 1.816 56.640 54.840 -0.027 0.000 0.819 51 L CB -0.825 41.247 42.059 0.022 0.000 0.939 51 L HN 0.208 nan 8.230 nan 0.000 0.452 52 T N -3.010 111.566 114.554 0.036 0.000 3.125 52 T HA 0.053 4.403 4.350 0.000 0.000 0.252 52 T C 0.365 175.098 174.700 0.056 0.000 0.981 52 T CA 0.110 62.242 62.100 0.053 0.000 1.069 52 T CB -0.330 68.569 68.868 0.052 0.000 1.091 52 T HN 0.490 nan 8.240 nan 0.000 0.460 53 H N 2.408 121.441 119.070 -0.062 0.000 3.209 53 H HA 0.034 4.590 4.556 0.000 0.000 0.297 53 H C -1.077 174.184 175.328 -0.112 0.000 0.936 53 H CA 0.208 56.177 56.048 -0.132 0.000 1.392 53 H CB 0.212 29.799 29.762 -0.291 0.000 1.349 53 H HN 0.020 nan 8.280 nan 0.000 0.568 54 V N 6.165 125.983 119.914 -0.159 0.000 2.328 54 V HA -0.059 4.062 4.120 0.000 0.000 0.278 54 V C 0.425 176.307 176.094 -0.353 0.000 1.021 54 V CA -0.483 61.657 62.300 -0.267 0.000 0.838 54 V CB 1.119 32.913 31.823 -0.049 0.000 0.999 54 V HN 0.817 nan 8.190 nan 0.000 0.447 55 D N 4.229 124.256 120.400 -0.621 0.000 2.892 55 D HA 0.039 4.679 4.640 0.000 0.000 0.229 55 D C 1.478 177.774 176.300 -0.008 0.000 1.124 55 D CA 0.421 54.259 54.000 -0.271 0.000 1.060 55 D CB -0.116 40.563 40.800 -0.201 0.000 1.182 55 D HN 0.551 nan 8.370 nan 0.000 0.439 56 L N 0.481 121.723 121.223 0.031 0.000 2.021 56 L HA -0.258 4.082 4.340 0.000 0.000 0.215 56 L C 2.483 179.315 176.870 -0.062 0.000 1.074 56 L CA 0.981 55.755 54.840 -0.111 0.000 0.760 56 L CB -0.599 41.398 42.059 -0.102 0.000 0.889 56 L HN 0.419 nan 8.230 nan 0.000 0.433 57 I N -0.031 120.766 120.570 0.378 0.000 2.191 57 I HA -0.416 3.754 4.170 0.000 0.000 0.248 57 I C 2.582 178.862 176.117 0.272 0.000 1.061 57 I CA 1.678 63.295 61.300 0.528 0.000 1.329 57 I CB -0.105 38.070 38.000 0.293 0.000 1.024 57 I HN 0.383 nan 8.210 nan 0.000 0.423 58 E N 1.136 121.414 120.200 0.129 0.000 2.085 58 E HA -0.254 4.097 4.350 0.000 0.000 0.194 58 E C 2.111 178.722 176.600 0.018 0.000 0.994 58 E CA 1.627 58.075 56.400 0.079 0.000 0.801 58 E CB -0.224 29.516 29.700 0.066 0.000 0.743 58 E HN 0.673 nan 8.360 nan 0.000 0.453 59 K N -0.445 119.904 120.400 -0.085 0.000 2.228 59 K HA -0.029 4.291 4.320 0.000 0.000 0.202 59 K C 2.132 178.677 176.600 -0.092 0.000 1.051 59 K CA 0.570 56.756 56.287 -0.168 0.000 0.960 59 K CB -0.160 32.178 32.500 -0.270 0.000 0.743 59 K HN 0.025 nan 8.250 nan 0.000 0.458 60 F N 1.707 121.733 119.950 0.126 0.000 2.113 60 F HA -0.098 4.429 4.527 0.000 0.000 0.297 60 F C 2.094 178.034 175.800 0.234 0.000 1.103 60 F CA 0.978 59.121 58.000 0.239 0.000 1.248 60 F CB -0.774 38.314 39.000 0.147 0.000 0.999 60 F HN -0.131 nan 8.300 nan 0.000 0.475 61 L N -0.515 120.895 121.223 0.312 0.000 2.127 61 L HA -0.200 4.140 4.340 0.000 0.000 0.211 61 L C 2.230 179.174 176.870 0.123 0.000 1.089 61 L CA 1.125 56.081 54.840 0.193 0.000 0.757 61 L CB -0.578 41.561 42.059 0.134 0.000 0.899 61 L HN 0.021 nan 8.230 nan 0.000 0.434 62 R N -1.266 119.252 120.500 0.030 0.000 2.343 62 R HA -0.080 4.260 4.340 0.000 0.000 0.202 62 R C 1.053 177.252 176.300 -0.169 0.000 1.023 62 R CA 0.295 56.341 56.100 -0.090 0.000 1.084 62 R CB 0.052 30.247 30.300 -0.175 0.000 0.956 62 R HN 0.309 nan 8.270 nan 0.000 0.478 63 Y N -1.463 118.875 120.300 0.063 0.000 2.976 63 Y HA 0.063 4.613 4.550 0.000 0.000 0.214 63 Y C 1.772 177.697 175.900 0.042 0.000 0.927 63 Y CA 0.815 58.948 58.100 0.055 0.000 1.000 63 Y CB 0.044 38.550 38.460 0.075 0.000 1.069 63 Y HN 0.042 nan 8.280 nan 0.000 0.462 64 N N -1.789 117.058 118.700 0.246 0.000 2.842 64 N HA 0.157 4.898 4.740 0.000 0.000 0.345 64 N C -2.408 173.156 175.510 0.090 0.000 0.919 64 N CA 0.012 53.141 53.050 0.132 0.000 1.631 64 N CB -0.700 37.857 38.487 0.116 0.000 0.873 64 N HN 0.309 nan 8.380 nan 0.000 1.548 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.044 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000