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 2d1x_1_C DATA FIRST_RESID -4 DATA SEQUENCE GPLGSENDLG ITAVALYDYQ AAGDDEISFD PDDIITNIEM IDDGWWRGVC DATA SEQUENCE KGRYGLFPAN YVELRQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -4 G C 0.000 174.898 174.900 -0.004 0.000 0.946 -4 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 -3 P HA 0.180 nan 4.420 nan 0.000 0.228 -3 P C 1.823 179.120 177.300 -0.004 0.000 1.166 -3 P CA 0.071 63.169 63.100 -0.004 0.000 0.812 -3 P CB 0.561 32.259 31.700 -0.003 0.000 0.857 -2 L N -0.506 120.714 121.223 -0.005 0.000 2.072 -2 L HA 0.101 4.442 4.340 0.000 0.000 0.205 -2 L C 1.432 178.298 176.870 -0.007 0.000 1.079 -2 L CA 1.016 55.852 54.840 -0.006 0.000 0.752 -2 L CB -1.163 40.892 42.059 -0.007 0.000 0.906 -2 L HN 0.230 nan 8.230 nan 0.000 0.436 -1 G N -0.577 108.219 108.800 -0.007 0.000 2.782 -1 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 -1 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 -1 G C -0.377 174.518 174.900 -0.009 0.000 1.372 -1 G CA -0.434 44.661 45.100 -0.007 0.000 0.862 -1 G HN 0.136 nan 8.290 nan 0.000 0.547 0 S N 0.525 116.220 115.700 -0.010 0.000 2.410 0 S HA 0.469 4.939 4.470 0.000 0.000 0.304 0 S C 0.274 174.867 174.600 -0.012 0.000 1.095 0 S CA -0.321 57.872 58.200 -0.012 0.000 1.089 0 S CB 1.472 64.666 63.200 -0.011 0.000 0.968 0 S HN 0.554 nan 8.310 nan 0.000 0.480 1 E N 2.556 122.747 120.200 -0.015 0.000 2.545 1 E HA 0.084 4.435 4.350 0.000 0.000 0.271 1 E C -0.323 176.267 176.600 -0.017 0.000 1.508 1 E CA -0.186 56.205 56.400 -0.015 0.000 1.774 1 E CB -0.638 29.052 29.700 -0.017 0.000 1.460 1 E HN 0.386 nan 8.360 nan 0.000 0.449 2 N N 2.803 121.494 118.700 -0.015 0.000 2.360 2 N HA -0.085 4.655 4.740 0.000 0.000 0.292 2 N C -0.613 174.889 175.510 -0.013 0.000 1.330 2 N CA 0.787 53.828 53.050 -0.015 0.000 1.009 2 N CB 0.121 38.601 38.487 -0.012 0.000 1.419 2 N HN 0.255 nan 8.380 nan 0.000 0.487 3 D N 1.572 121.963 120.400 -0.015 0.000 2.756 3 D HA 0.225 4.866 4.640 0.000 0.000 0.226 3 D C 0.395 176.688 176.300 -0.012 0.000 1.186 3 D CA -0.536 53.456 54.000 -0.013 0.000 0.845 3 D CB 1.682 42.474 40.800 -0.013 0.000 1.610 3 D HN 0.118 nan 8.370 nan 0.000 0.465 4 L N 2.132 123.351 121.223 -0.008 0.000 2.607 4 L HA 0.284 4.624 4.340 0.000 0.000 0.228 4 L C 1.698 178.568 176.870 0.001 0.000 1.123 4 L CA 0.306 55.144 54.840 -0.003 0.000 0.890 4 L CB -0.399 41.658 42.059 -0.003 0.000 1.103 4 L HN 0.706 nan 8.230 nan 0.000 0.468 5 G N 1.447 110.245 108.800 -0.005 0.000 2.602 5 G HA2 -0.348 3.613 3.960 0.000 0.000 0.306 5 G HA3 -0.348 3.613 3.960 0.000 0.000 0.306 5 G C -0.091 174.804 174.900 -0.008 0.000 1.301 5 G CA -0.159 44.937 45.100 -0.007 0.000 0.974 5 G HN 0.052 nan 8.290 nan 0.000 0.547 6 I N 2.465 123.026 120.570 -0.015 0.000 2.452 6 I HA 0.432 4.602 4.170 0.000 0.000 0.287 6 I C 1.386 177.507 176.117 0.007 0.000 1.079 6 I CA 0.868 62.154 61.300 -0.024 0.000 1.387 6 I CB 0.706 38.662 38.000 -0.074 0.000 1.404 6 I HN 0.838 nan 8.210 nan 0.000 0.522 7 T N 3.261 117.821 114.554 0.009 0.000 2.950 7 T HA 0.978 5.329 4.350 0.000 0.000 0.288 7 T C -0.426 174.292 174.700 0.030 0.000 1.035 7 T CA -0.739 61.371 62.100 0.017 0.000 1.028 7 T CB 2.043 70.911 68.868 -0.001 0.000 1.109 7 T HN 0.757 nan 8.240 nan 0.000 0.514 8 A N 0.384 123.211 122.820 0.011 0.000 2.610 8 A HA 0.778 5.099 4.320 0.000 0.000 0.291 8 A C -1.112 176.419 177.584 -0.088 0.000 1.086 8 A CA -0.730 51.311 52.037 0.006 0.000 0.677 8 A CB 1.580 20.646 19.000 0.109 0.000 1.278 8 A HN 1.501 nan 8.150 nan 0.000 0.414 9 V N 0.745 120.593 119.914 -0.110 0.000 2.513 9 V HA 0.761 4.881 4.120 0.000 0.000 0.299 9 V C 0.452 176.390 176.094 -0.261 0.000 1.035 9 V CA -0.013 62.186 62.300 -0.169 0.000 0.889 9 V CB 1.354 33.107 31.823 -0.117 0.000 0.988 9 V HN 2.021 nan 8.190 nan 0.000 0.440 10 A N 6.161 128.760 122.820 -0.368 0.000 2.454 10 A HA 0.467 4.788 4.320 0.000 0.000 0.260 10 A C 0.717 178.125 177.584 -0.294 0.000 1.106 10 A CA -0.126 51.624 52.037 -0.478 0.000 0.780 10 A CB 0.230 18.864 19.000 -0.610 0.000 1.044 10 A HN 1.023 nan 8.150 nan 0.000 0.498 11 L N 1.568 122.570 121.223 -0.370 0.000 2.168 11 L HA 0.103 4.443 4.340 0.000 0.000 0.203 11 L C -0.061 176.387 176.870 -0.704 0.000 1.078 11 L CA 0.793 55.232 54.840 -0.668 0.000 0.780 11 L CB -0.311 41.072 42.059 -1.127 0.000 0.939 11 L HN 0.778 nan 8.230 nan 0.000 0.451 12 Y N -1.678 118.676 120.300 0.090 0.000 2.634 12 Y HA 0.366 4.916 4.550 0.000 0.000 0.340 12 Y C -0.459 175.673 175.900 0.386 0.000 1.058 12 Y CA -1.977 56.200 58.100 0.128 0.000 1.081 12 Y CB 0.351 38.752 38.460 -0.098 0.000 1.295 12 Y HN -0.179 nan 8.280 nan 0.000 0.487 13 D N 0.109 120.792 120.400 0.471 0.000 2.362 13 D HA 0.241 4.881 4.640 0.000 0.000 0.242 13 D C -1.512 175.067 176.300 0.465 0.000 1.132 13 D CA 0.600 54.835 54.000 0.392 0.000 0.907 13 D CB 0.499 41.429 40.800 0.217 0.000 1.195 13 D HN 0.461 nan 8.370 nan 0.000 0.429 14 Y N 0.676 120.987 120.300 0.017 0.000 2.358 14 Y HA 0.188 4.739 4.550 0.001 0.000 0.324 14 Y C -1.653 174.083 175.900 -0.274 0.000 1.123 14 Y CA -0.840 57.131 58.100 -0.214 0.000 1.067 14 Y CB 1.214 39.294 38.460 -0.632 0.000 1.230 14 Y HN 0.174 nan 8.280 nan 0.000 0.429 15 Q N 4.620 123.894 119.800 -0.876 0.000 2.331 15 Q HA 0.583 4.923 4.340 0.000 0.000 0.257 15 Q C -0.167 175.350 176.000 -0.805 0.000 0.957 15 Q CA -0.395 55.037 55.803 -0.618 0.000 0.923 15 Q CB 1.617 30.149 28.738 -0.343 0.000 1.212 15 Q HN 0.838 nan 8.270 nan 0.000 0.443 16 A N 2.191 124.736 122.820 -0.457 0.000 2.561 16 A HA 0.275 4.596 4.320 0.000 0.000 0.234 16 A C 0.913 178.388 177.584 -0.182 0.000 1.055 16 A CA 0.872 52.786 52.037 -0.206 0.000 0.756 16 A CB 0.304 19.277 19.000 -0.045 0.000 0.986 16 A HN 0.846 nan 8.150 nan 0.000 0.505 17 A N 2.277 125.041 122.820 -0.093 0.000 2.085 17 A HA 0.539 4.859 4.320 0.000 0.000 0.208 17 A C 1.154 178.706 177.584 -0.053 0.000 1.191 17 A CA 1.116 53.110 52.037 -0.071 0.000 0.799 17 A CB -0.168 18.817 19.000 -0.025 0.000 0.877 17 A HN 1.587 nan 8.150 nan 0.000 0.473 18 G N -1.577 107.194 108.800 -0.049 0.000 2.714 18 G HA2 0.443 4.404 3.960 0.000 0.000 0.292 18 G HA3 0.443 4.404 3.960 0.000 0.000 0.292 18 G C -0.688 174.186 174.900 -0.043 0.000 1.308 18 G CA -0.146 44.921 45.100 -0.055 0.000 0.964 18 G HN -0.051 nan 8.290 nan 0.000 0.484 19 D N -0.154 120.222 120.400 -0.041 0.000 2.349 19 D HA -0.038 4.602 4.640 0.000 0.000 0.224 19 D C 1.021 177.302 176.300 -0.031 0.000 1.029 19 D CA 0.616 54.601 54.000 -0.026 0.000 0.879 19 D CB 0.440 41.228 40.800 -0.020 0.000 0.906 19 D HN 0.569 nan 8.370 nan 0.000 0.528 20 D N -0.010 120.353 120.400 -0.061 0.000 2.340 20 D HA 0.011 4.651 4.640 0.000 0.000 0.217 20 D C 0.354 176.605 176.300 -0.081 0.000 1.081 20 D CA 0.066 54.013 54.000 -0.088 0.000 0.842 20 D CB 0.387 41.110 40.800 -0.129 0.000 0.934 20 D HN 0.138 nan 8.370 nan 0.000 0.511 21 E N 0.214 120.399 120.200 -0.025 0.000 2.281 21 E HA 0.587 4.938 4.350 0.000 0.000 0.262 21 E C -0.037 176.633 176.600 0.116 0.000 0.933 21 E CA -1.005 55.437 56.400 0.069 0.000 0.809 21 E CB 2.598 32.364 29.700 0.110 0.000 1.242 21 E HN 0.180 nan 8.360 nan 0.000 0.418 22 I N -2.545 118.152 120.570 0.213 0.000 3.023 22 I HA 0.674 4.844 4.170 0.000 0.000 0.312 22 I C -0.425 175.762 176.117 0.117 0.000 1.056 22 I CA -0.737 60.667 61.300 0.173 0.000 1.033 22 I CB 2.120 40.261 38.000 0.234 0.000 1.233 22 I HN 0.221 nan 8.210 nan 0.000 0.462 23 S N 1.421 117.140 115.700 0.031 0.000 2.599 23 S HA 0.912 5.382 4.470 0.000 0.000 0.294 23 S C -1.007 173.580 174.600 -0.021 0.000 1.094 23 S CA -0.481 57.645 58.200 -0.123 0.000 0.931 23 S CB 1.857 65.002 63.200 -0.091 0.000 1.093 23 S HN 0.668 nan 8.310 nan 0.000 0.488 24 F N -1.353 118.680 119.950 0.139 0.000 2.744 24 F HA 0.594 5.122 4.527 0.000 0.000 0.311 24 F C -1.595 174.270 175.800 0.109 0.000 1.144 24 F CA -1.199 56.856 58.000 0.092 0.000 0.938 24 F CB 0.435 39.463 39.000 0.048 0.000 1.292 24 F HN 0.355 nan 8.300 nan 0.000 0.444 25 D N 0.959 121.590 120.400 0.386 0.000 2.326 25 D HA 0.443 5.084 4.640 0.000 0.000 0.248 25 D C -2.890 173.540 176.300 0.216 0.000 1.001 25 D CA -1.418 52.741 54.000 0.265 0.000 0.961 25 D CB 1.886 42.774 40.800 0.146 0.000 1.183 25 D HN 0.189 nan 8.370 nan 0.000 0.502 26 P HA -0.008 nan 4.420 nan 0.000 0.265 26 P C -0.019 177.281 177.300 -0.001 0.000 1.187 26 P CA 0.599 63.726 63.100 0.045 0.000 0.766 26 P CB 0.373 32.094 31.700 0.036 0.000 0.820 27 D N -1.470 118.892 120.400 -0.063 0.000 2.911 27 D HA -0.134 4.506 4.640 0.000 0.000 0.199 27 D C -0.280 175.982 176.300 -0.063 0.000 1.041 27 D CA 1.093 55.055 54.000 -0.062 0.000 1.013 27 D CB -0.908 39.873 40.800 -0.031 0.000 1.093 27 D HN 0.434 nan 8.370 nan 0.000 0.431 28 D N 0.198 120.553 120.400 -0.075 0.000 2.329 28 D HA 0.286 4.927 4.640 0.000 0.000 0.246 28 D C 0.877 177.090 176.300 -0.145 0.000 1.111 28 D CA -0.071 53.888 54.000 -0.068 0.000 0.941 28 D CB 0.903 41.699 40.800 -0.007 0.000 1.169 28 D HN 0.045 nan 8.370 nan 0.000 0.441 29 I N 2.117 122.625 120.570 -0.103 0.000 2.359 29 I HA 0.295 4.465 4.170 0.000 0.000 0.294 29 I C 0.097 176.139 176.117 -0.125 0.000 0.987 29 I CA -0.618 60.615 61.300 -0.112 0.000 1.225 29 I CB 1.028 38.992 38.000 -0.059 0.000 1.366 29 I HN 0.123 nan 8.210 nan 0.000 0.466 30 I N 5.301 125.773 120.570 -0.164 0.000 2.378 30 I HA 0.386 4.556 4.170 0.000 0.000 0.291 30 I C 0.682 176.780 176.117 -0.032 0.000 0.992 30 I CA -0.076 61.134 61.300 -0.151 0.000 1.154 30 I CB 1.835 39.617 38.000 -0.364 0.000 1.315 30 I HN 0.673 nan 8.210 nan 0.000 0.448 31 T N 0.737 115.305 114.554 0.023 0.000 2.927 31 T HA 0.511 4.862 4.350 0.000 0.000 0.286 31 T C 0.078 174.834 174.700 0.094 0.000 1.040 31 T CA -0.872 61.255 62.100 0.045 0.000 1.010 31 T CB 0.916 69.798 68.868 0.024 0.000 1.177 31 T HN 0.576 nan 8.240 nan 0.000 0.546 32 N N -0.151 118.588 118.700 0.066 0.000 2.725 32 N HA -0.132 4.608 4.740 0.000 0.000 0.251 32 N C -0.455 175.137 175.510 0.136 0.000 1.031 32 N CA 0.461 53.555 53.050 0.074 0.000 0.720 32 N CB -1.581 36.937 38.487 0.051 0.000 0.930 32 N HN 0.674 nan 8.380 nan 0.000 0.543 33 I N 0.471 121.113 120.570 0.120 0.000 2.696 33 I HA 0.095 4.266 4.170 0.000 0.000 0.284 33 I C 0.680 176.797 176.117 -0.000 0.000 1.129 33 I CA 0.499 61.884 61.300 0.142 0.000 1.410 33 I CB 0.655 38.732 38.000 0.127 0.000 1.399 33 I HN 0.160 nan 8.210 nan 0.000 0.579 34 E N 5.335 125.527 120.200 -0.013 0.000 2.275 34 E HA 0.401 4.752 4.350 0.000 0.000 0.270 34 E C -1.414 175.058 176.600 -0.213 0.000 0.882 34 E CA -0.975 55.366 56.400 -0.098 0.000 0.758 34 E CB 2.231 31.942 29.700 0.020 0.000 1.195 34 E HN 0.342 nan 8.360 nan 0.000 0.419 35 M N 2.995 122.393 119.600 -0.337 0.000 2.105 35 M HA 0.196 4.676 4.480 0.000 0.000 0.350 35 M C 0.432 176.732 176.300 -0.001 0.000 1.308 35 M CA 0.095 55.207 55.300 -0.312 0.000 1.108 35 M CB 0.455 32.836 32.600 -0.365 0.000 1.622 35 M HN 0.564 nan 8.290 nan 0.000 0.468 36 I N 1.331 121.988 120.570 0.145 0.000 2.429 36 I HA 0.012 4.183 4.170 0.000 0.000 0.247 36 I C 0.488 176.685 176.117 0.134 0.000 1.099 36 I CA 1.065 62.435 61.300 0.117 0.000 1.422 36 I CB -0.190 37.886 38.000 0.125 0.000 1.112 36 I HN 0.817 nan 8.210 nan 0.000 0.430 37 D N -3.551 116.974 120.400 0.210 0.000 2.851 37 D HA 0.077 4.717 4.640 0.000 0.000 0.339 37 D C 0.320 176.741 176.300 0.202 0.000 1.347 37 D CA -0.557 53.545 54.000 0.170 0.000 0.888 37 D CB 0.056 40.938 40.800 0.136 0.000 1.431 37 D HN -0.263 nan 8.370 nan 0.000 0.509 38 D N -0.771 119.700 120.400 0.119 0.000 2.133 38 D HA -0.076 4.565 4.640 0.000 0.000 0.195 38 D C 1.821 178.078 176.300 -0.072 0.000 0.997 38 D CA 2.047 56.087 54.000 0.066 0.000 0.840 38 D CB -0.250 40.566 40.800 0.026 0.000 0.947 38 D HN 0.538 nan 8.370 nan 0.000 0.452 39 G N -1.093 107.628 108.800 -0.131 0.000 2.490 39 G HA2 -0.021 3.939 3.960 0.000 0.000 0.211 39 G HA3 -0.021 3.939 3.960 0.000 0.000 0.211 39 G C 0.013 174.505 174.900 -0.679 0.000 1.159 39 G CA -0.239 44.608 45.100 -0.423 0.000 0.819 39 G HN 0.091 nan 8.290 nan 0.000 0.539 40 W N -0.529 120.650 121.300 -0.202 0.000 2.520 40 W HA 0.691 5.351 4.660 0.000 0.000 0.323 40 W C -0.918 175.547 176.519 -0.090 0.000 1.062 40 W CA -1.269 55.923 57.345 -0.255 0.000 1.215 40 W CB 1.365 30.726 29.460 -0.166 0.000 1.340 40 W HN -0.107 nan 8.180 nan 0.000 0.516 41 W N 2.179 123.264 121.300 -0.358 0.000 2.929 41 W HA 0.632 5.292 4.660 0.000 0.000 0.345 41 W C -0.241 175.936 176.519 -0.571 0.000 1.151 41 W CA -2.225 54.831 57.345 -0.482 0.000 1.111 41 W CB 1.307 30.374 29.460 -0.655 0.000 1.449 41 W HN 0.244 nan 8.180 nan 0.000 0.572 42 R N 0.825 121.352 120.500 0.045 0.000 2.686 42 R HA 0.940 5.280 4.340 0.000 0.000 0.283 42 R C -0.305 176.285 176.300 0.483 0.000 0.978 42 R CA -0.711 55.500 56.100 0.184 0.000 0.897 42 R CB 2.031 32.331 30.300 -0.001 0.000 1.192 42 R HN 0.578 nan 8.270 nan 0.000 0.457 43 G N 0.819 110.018 108.800 0.666 0.000 2.634 43 G HA2 0.460 4.420 3.960 0.000 0.000 0.309 43 G HA3 0.460 4.420 3.960 0.000 0.000 0.309 43 G C -1.711 173.498 174.900 0.516 0.000 1.299 43 G CA -0.647 44.805 45.100 0.586 0.000 0.798 43 G HN 0.378 nan 8.290 nan 0.000 0.490 44 V N -0.554 119.562 119.914 0.337 0.000 2.513 44 V HA 0.655 4.775 4.120 0.000 0.000 0.299 44 V C -0.594 175.580 176.094 0.133 0.000 1.035 44 V CA -0.625 61.830 62.300 0.257 0.000 0.889 44 V CB 1.282 33.197 31.823 0.153 0.000 0.988 44 V HN 0.944 nan 8.190 nan 0.000 0.440 45 C N 5.475 124.855 119.300 0.135 0.000 2.599 45 C HA 0.494 4.955 4.460 0.000 0.000 0.354 45 C C 0.312 175.364 174.990 0.103 0.000 1.092 45 C CA -0.945 58.130 59.018 0.094 0.000 1.280 45 C CB 0.100 27.915 27.740 0.126 0.000 1.829 45 C HN 1.033 nan 8.230 nan 0.000 0.454 46 K N 4.375 124.818 120.400 0.072 0.000 3.148 46 K HA -0.213 4.107 4.320 0.000 0.000 0.267 46 K C 1.131 177.771 176.600 0.067 0.000 0.996 46 K CA 1.075 57.401 56.287 0.064 0.000 0.737 46 K CB -1.551 30.991 32.500 0.071 0.000 1.308 46 K HN 1.814 nan 8.250 nan 0.000 0.470 47 G N -0.283 108.557 108.800 0.067 0.000 2.320 47 G HA2 -0.339 3.622 3.960 0.000 0.000 0.242 47 G HA3 -0.339 3.622 3.960 0.000 0.000 0.242 47 G C -0.007 174.952 174.900 0.098 0.000 1.033 47 G CA 0.333 45.472 45.100 0.066 0.000 0.620 47 G HN 0.237 nan 8.290 nan 0.000 0.517 48 R N 0.162 120.733 120.500 0.120 0.000 2.340 48 R HA 0.483 4.823 4.340 0.000 0.000 0.300 48 R C -0.667 175.778 176.300 0.242 0.000 1.069 48 R CA -0.554 55.639 56.100 0.153 0.000 0.984 48 R CB 0.760 31.136 30.300 0.127 0.000 1.003 48 R HN 0.323 nan 8.270 nan 0.000 0.459 49 Y N 1.003 121.357 120.300 0.089 0.000 2.360 49 Y HA 0.578 5.129 4.550 0.000 0.000 0.337 49 Y C 0.288 176.265 175.900 0.129 0.000 1.039 49 Y CA -0.288 57.877 58.100 0.110 0.000 1.109 49 Y CB 1.549 40.058 38.460 0.082 0.000 1.201 49 Y HN 0.833 nan 8.280 nan 0.000 0.458 50 G N 4.116 112.816 108.800 -0.167 0.000 2.323 50 G HA2 0.241 4.202 3.960 0.000 0.000 0.291 50 G HA3 0.241 4.202 3.960 0.000 0.000 0.291 50 G C -2.223 172.705 174.900 0.046 0.000 1.278 50 G CA -1.082 43.923 45.100 -0.159 0.000 0.860 50 G HN 0.688 nan 8.290 nan 0.000 0.504 51 L N 0.415 121.673 121.223 0.058 0.000 2.357 51 L HA 0.831 5.171 4.340 0.000 0.000 0.273 51 L C -0.146 176.960 176.870 0.394 0.000 1.080 51 L CA -0.674 54.242 54.840 0.126 0.000 0.803 51 L CB 1.137 43.133 42.059 -0.105 0.000 1.174 51 L HN 0.691 nan 8.230 nan 0.000 0.443 52 F N 0.731 120.903 119.950 0.369 0.000 2.686 52 F HA 0.629 5.156 4.527 0.001 0.000 0.311 52 F C -2.999 172.769 175.800 -0.054 0.000 1.128 52 F CA -3.101 55.004 58.000 0.175 0.000 0.946 52 F CB 0.672 39.799 39.000 0.211 0.000 1.336 52 F HN 0.112 nan 8.300 nan 0.000 0.457 53 P HA 0.256 nan 4.420 nan 0.000 0.270 53 P C 0.299 177.292 177.300 -0.511 0.000 1.242 53 P CA 0.263 62.809 63.100 -0.924 0.000 0.768 53 P CB 1.229 32.246 31.700 -1.138 0.000 0.820 54 A N 5.080 127.354 122.820 -0.910 0.000 1.948 54 A HA -0.239 4.081 4.320 0.000 0.000 0.220 54 A C 1.696 178.873 177.584 -0.680 0.000 1.177 54 A CA 1.779 53.002 52.037 -1.357 0.000 0.636 54 A CB -1.073 16.644 19.000 -2.138 0.000 0.815 54 A HN 0.617 nan 8.150 nan 0.000 0.449 55 N N -1.765 116.717 118.700 -0.363 0.000 2.571 55 N HA -0.103 4.637 4.740 0.000 0.000 0.189 55 N C 0.560 176.170 175.510 0.168 0.000 1.154 55 N CA 0.822 53.819 53.050 -0.087 0.000 0.907 55 N CB -0.425 38.025 38.487 -0.062 0.000 0.977 55 N HN 0.556 nan 8.380 nan 0.000 0.449 56 Y N 0.841 121.143 120.300 0.003 0.000 2.457 56 Y HA 0.220 4.770 4.550 0.000 0.000 0.263 56 Y C 1.106 177.020 175.900 0.023 0.000 1.164 56 Y CA -0.720 57.515 58.100 0.225 0.000 1.274 56 Y CB 0.337 39.015 38.460 0.364 0.000 1.097 56 Y HN -0.029 nan 8.280 nan 0.000 0.523 57 V N -2.463 117.493 119.914 0.069 0.000 3.074 57 V HA 0.607 4.727 4.120 0.000 0.000 0.314 57 V C -0.783 175.296 176.094 -0.024 0.000 1.117 57 V CA -1.272 60.990 62.300 -0.063 0.000 1.014 57 V CB 2.541 34.350 31.823 -0.025 0.000 1.057 57 V HN 0.019 nan 8.190 nan 0.000 0.438 58 E N 1.993 122.169 120.200 -0.041 0.000 2.185 58 E HA 0.507 4.857 4.350 0.000 0.000 0.261 58 E C -0.996 175.637 176.600 0.055 0.000 0.879 58 E CA -0.820 55.584 56.400 0.006 0.000 0.756 58 E CB 1.660 31.331 29.700 -0.049 0.000 1.152 58 E HN 0.837 nan 8.360 nan 0.000 0.416 59 L N 4.749 126.050 121.223 0.131 0.000 2.584 59 L HA 0.098 4.438 4.340 0.000 0.000 0.272 59 L C 0.489 177.388 176.870 0.048 0.000 1.195 59 L CA 0.799 55.709 54.840 0.118 0.000 0.920 59 L CB 0.092 42.232 42.059 0.135 0.000 1.173 59 L HN 0.468 nan 8.230 nan 0.000 0.489 60 R N 3.114 123.629 120.500 0.025 0.000 2.531 60 R HA 0.242 4.582 4.340 0.000 0.000 0.293 60 R C -0.968 175.332 176.300 -0.000 0.000 1.124 60 R CA -0.699 55.404 56.100 0.004 0.000 0.945 60 R CB 1.341 31.633 30.300 -0.012 0.000 1.195 60 R HN 0.543 nan 8.270 nan 0.000 0.433 61 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 61 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 61 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 61 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 61 Q HN 0.000 nan 8.270 nan 0.000 0.481