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 1u4r_1_D DATA FIRST_RESID 1 DATA SEQUENCE SPYSSDTTPc cFAYIARPLP RAHIKEYFYT SGKcSNPAVV FVTAANAQVc DATA SEQUENCE ANPEKKWVRE YINSLEMS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 P HA 0.022 nan 4.420 nan 0.000 0.215 2 P C -0.313 176.862 177.300 -0.209 0.000 1.153 2 P CA 1.293 64.364 63.100 -0.049 0.000 0.853 2 P CB -0.104 31.654 31.700 0.097 0.000 0.788 3 Y N -0.973 119.325 120.300 -0.003 0.000 2.524 3 Y HA 0.479 5.030 4.550 0.002 0.000 0.344 3 Y C 0.575 176.472 175.900 -0.005 0.000 1.012 3 Y CA -1.022 57.076 58.100 -0.004 0.000 1.068 3 Y CB 1.773 40.231 38.460 -0.003 0.000 1.249 3 Y HN -0.247 nan 8.280 nan 0.000 0.468 4 S N 0.327 116.108 115.700 0.136 0.000 2.593 4 S HA 0.479 4.950 4.470 0.002 0.000 0.297 4 S C -0.555 174.091 174.600 0.077 0.000 1.112 4 S CA -0.943 57.301 58.200 0.073 0.000 1.043 4 S CB 1.201 64.418 63.200 0.029 0.000 1.054 4 S HN 0.592 nan 8.310 nan 0.000 0.516 5 S N 2.040 117.767 115.700 0.045 0.000 2.560 5 S HA 0.103 4.574 4.470 0.002 0.000 0.284 5 S C 0.274 174.889 174.600 0.026 0.000 1.327 5 S CA -0.340 57.880 58.200 0.033 0.000 1.055 5 S CB 0.144 63.355 63.200 0.018 0.000 0.868 5 S HN 0.803 nan 8.310 nan 0.000 0.506 6 D N -0.886 119.530 120.400 0.027 0.000 2.650 6 D HA 0.089 4.730 4.640 0.002 0.000 0.265 6 D C 0.111 176.421 176.300 0.016 0.000 1.339 6 D CA -0.441 53.571 54.000 0.021 0.000 0.816 6 D CB -0.516 40.304 40.800 0.033 0.000 1.091 6 D HN 0.445 nan 8.370 nan 0.000 0.483 7 T N -1.918 112.645 114.554 0.015 0.000 2.889 7 T HA 0.515 4.865 4.350 0.002 0.000 0.291 7 T C 0.267 174.977 174.700 0.016 0.000 0.995 7 T CA -0.400 61.713 62.100 0.021 0.000 1.092 7 T CB 1.568 70.452 68.868 0.026 0.000 0.954 7 T HN -0.060 nan 8.240 nan 0.000 0.506 8 T N 5.035 119.603 114.554 0.025 0.000 2.758 8 T HA 0.475 4.826 4.350 0.002 0.000 0.285 8 T C -2.177 172.549 174.700 0.043 0.000 0.981 8 T CA -1.000 61.113 62.100 0.022 0.000 0.965 8 T CB 0.928 69.808 68.868 0.020 0.000 0.927 8 T HN 0.609 nan 8.240 nan 0.000 0.448 9 P HA 0.380 nan 4.420 nan 0.000 0.276 9 P C -0.807 176.534 177.300 0.069 0.000 1.264 9 P CA -0.283 62.874 63.100 0.095 0.000 0.769 9 P CB 0.186 31.988 31.700 0.169 0.000 0.840 10 c N 3.106 121.700 118.600 -0.010 0.000 2.595 10 c HA 0.613 5.184 4.570 0.002 0.000 0.338 10 c C 0.364 174.260 174.090 -0.323 0.000 1.219 10 c CA -0.217 56.003 56.329 -0.182 0.000 1.811 10 c CB 1.902 44.235 42.510 -0.294 0.000 2.313 10 c HN 0.626 nan 8.230 nan 0.000 0.499 11 c N 0.705 119.000 118.600 -0.508 0.000 2.493 11 c HA 0.661 5.232 4.570 0.002 0.000 0.326 11 c C 0.148 173.737 174.090 -0.835 0.000 1.200 11 c CA -0.257 55.783 56.329 -0.482 0.000 1.739 11 c CB 0.283 42.626 42.510 -0.278 0.000 2.300 11 c HN 0.931 nan 8.230 nan 0.000 0.500 12 F N 0.697 120.539 119.950 -0.180 0.000 2.871 12 F HA 0.481 5.008 4.527 0.001 0.000 0.344 12 F C 0.905 176.551 175.800 -0.257 0.000 1.078 12 F CA 0.176 58.064 58.000 -0.187 0.000 1.149 12 F CB -0.028 38.913 39.000 -0.097 0.000 1.087 12 F HN 0.653 nan 8.300 nan 0.000 0.557 13 A N -0.805 121.908 122.820 -0.179 0.000 2.556 13 A HA 0.776 5.097 4.320 0.002 0.000 0.294 13 A C -2.082 175.338 177.584 -0.274 0.000 1.091 13 A CA -0.437 51.490 52.037 -0.184 0.000 0.704 13 A CB 1.128 20.123 19.000 -0.009 0.000 1.300 13 A HN 0.024 nan 8.150 nan 0.000 0.406 14 Y N 0.390 120.727 120.300 0.061 0.000 2.376 14 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 14 Y C 0.354 176.312 175.900 0.097 0.000 0.965 14 Y CA -1.081 57.059 58.100 0.066 0.000 1.078 14 Y CB 1.664 40.156 38.460 0.053 0.000 1.193 14 Y HN 0.722 nan 8.280 nan 0.000 0.452 15 I N 2.432 123.186 120.570 0.307 0.000 2.813 15 I HA 0.153 4.324 4.170 0.002 0.000 0.287 15 I C 0.723 176.981 176.117 0.236 0.000 1.196 15 I CA 0.440 61.877 61.300 0.229 0.000 1.421 15 I CB 1.115 39.255 38.000 0.234 0.000 1.365 15 I HN 0.898 nan 8.210 nan 0.000 0.591 16 A N 6.511 129.411 122.820 0.133 0.000 1.896 16 A HA 0.241 4.562 4.320 0.002 0.000 0.213 16 A C 1.444 179.024 177.584 -0.006 0.000 1.306 16 A CA 0.766 52.861 52.037 0.097 0.000 0.626 16 A CB -0.720 18.315 19.000 0.059 0.000 0.994 16 A HN 0.741 nan 8.150 nan 0.000 0.475 17 R N 1.258 121.707 120.500 -0.085 0.000 2.522 17 R HA 0.432 4.773 4.340 0.002 0.000 0.284 17 R C -2.592 173.420 176.300 -0.480 0.000 1.032 17 R CA -1.097 54.870 56.100 -0.221 0.000 1.049 17 R CB -1.588 28.619 30.300 -0.155 0.000 0.956 17 R HN 0.438 nan 8.270 nan 0.000 0.422 18 P HA -0.021 nan 4.420 nan 0.000 0.264 18 P C -0.342 176.347 177.300 -1.018 0.000 1.179 18 P CA -0.393 61.619 63.100 -1.813 0.000 0.763 18 P CB 0.450 31.265 31.700 -1.474 0.000 0.806 19 L N 6.632 127.228 121.223 -1.045 0.000 2.380 19 L HA 0.339 4.680 4.340 0.002 0.000 0.273 19 L C -2.156 174.670 176.870 -0.073 0.000 1.138 19 L CA -1.951 52.731 54.840 -0.263 0.000 0.832 19 L CB -0.176 41.919 42.059 0.061 0.000 1.124 19 L HN 0.302 nan 8.230 nan 0.000 0.454 20 P HA 0.067 nan 4.420 nan 0.000 0.261 20 P C -0.178 177.140 177.300 0.030 0.000 1.183 20 P CA 0.075 63.174 63.100 -0.002 0.000 0.761 20 P CB 0.559 32.252 31.700 -0.011 0.000 0.785 21 R N 5.096 125.571 120.500 -0.042 0.000 2.090 21 R HA 0.024 4.365 4.340 0.002 0.000 0.228 21 R C 0.496 176.632 176.300 -0.272 0.000 1.110 21 R CA 0.990 56.904 56.100 -0.311 0.000 0.973 21 R CB -0.929 28.998 30.300 -0.622 0.000 0.869 21 R HN 0.533 nan 8.270 nan 0.000 0.440 22 A N 1.037 123.710 122.820 -0.244 0.000 2.584 22 A HA 0.015 4.335 4.320 0.002 0.000 0.239 22 A C -0.504 176.894 177.584 -0.311 0.000 1.043 22 A CA 0.889 52.683 52.037 -0.405 0.000 0.756 22 A CB -0.769 17.974 19.000 -0.429 0.000 0.963 22 A HN 0.843 nan 8.150 nan 0.000 0.511 23 H N -0.809 118.234 119.070 -0.045 0.000 2.921 23 H HA -0.158 4.400 4.556 0.002 0.000 0.281 23 H C 0.113 175.441 175.328 0.001 0.000 1.165 23 H CA 0.511 56.549 56.048 -0.017 0.000 1.151 23 H CB -1.737 28.022 29.762 -0.005 0.000 1.311 23 H HN 0.551 nan 8.280 nan 0.000 0.361 24 I N 1.464 122.057 120.570 0.039 0.000 2.710 24 I HA -0.094 4.077 4.170 0.002 0.000 0.286 24 I C 1.639 177.818 176.117 0.104 0.000 1.181 24 I CA 0.775 62.117 61.300 0.069 0.000 1.430 24 I CB 0.950 38.952 38.000 0.004 0.000 1.367 24 I HN 0.359 nan 8.210 nan 0.000 0.577 25 K N 3.363 123.845 120.400 0.138 0.000 2.078 25 K HA 0.029 4.350 4.320 0.002 0.000 0.203 25 K C 0.338 177.027 176.600 0.148 0.000 1.043 25 K CA 0.781 57.144 56.287 0.127 0.000 0.960 25 K CB 0.260 32.829 32.500 0.115 0.000 0.761 25 K HN 0.494 nan 8.250 nan 0.000 0.448 26 E N -1.674 118.647 120.200 0.202 0.000 2.456 26 E HA 0.317 4.668 4.350 0.002 0.000 0.278 26 E C -1.880 174.924 176.600 0.341 0.000 1.034 26 E CA -0.837 55.694 56.400 0.218 0.000 0.846 26 E CB 1.428 31.209 29.700 0.136 0.000 1.460 26 E HN 0.072 nan 8.360 nan 0.000 0.463 27 Y N -0.401 119.989 120.300 0.151 0.000 2.597 27 Y HA 0.808 5.358 4.550 0.001 0.000 0.340 27 Y C -1.715 174.162 175.900 -0.040 0.000 1.097 27 Y CA -1.469 56.620 58.100 -0.019 0.000 1.037 27 Y CB 1.218 39.641 38.460 -0.063 0.000 1.305 27 Y HN 0.492 nan 8.280 nan 0.000 0.463 28 F N -0.300 119.419 119.950 -0.384 0.000 2.703 28 F HA 0.649 5.177 4.527 0.001 0.000 0.308 28 F C -2.557 173.066 175.800 -0.296 0.000 1.126 28 F CA -1.893 55.809 58.000 -0.497 0.000 0.959 28 F CB 0.728 39.555 39.000 -0.289 0.000 1.297 28 F HN 0.456 nan 8.300 nan 0.000 0.441 29 Y N 1.392 121.786 120.300 0.157 0.000 2.316 29 Y HA 0.463 5.014 4.550 0.002 0.000 0.331 29 Y C 1.056 177.067 175.900 0.186 0.000 1.083 29 Y CA -0.671 57.476 58.100 0.078 0.000 1.206 29 Y CB 1.141 39.645 38.460 0.072 0.000 1.195 29 Y HN 0.832 nan 8.280 nan 0.000 0.497 30 T N -0.686 114.017 114.554 0.248 0.000 2.903 30 T HA 0.103 4.454 4.350 0.002 0.000 0.314 30 T C 0.583 175.378 174.700 0.159 0.000 1.078 30 T CA -0.762 61.475 62.100 0.228 0.000 1.114 30 T CB 0.819 69.743 68.868 0.093 0.000 0.987 30 T HN 0.700 nan 8.240 nan 0.000 0.548 31 S N 1.416 117.187 115.700 0.117 0.000 2.558 31 S HA 0.192 4.663 4.470 0.002 0.000 0.291 31 S C 1.834 176.457 174.600 0.038 0.000 1.306 31 S CA -0.107 58.131 58.200 0.064 0.000 1.056 31 S CB -0.169 63.053 63.200 0.037 0.000 0.836 31 S HN 1.049 nan 8.310 nan 0.000 0.504 32 G N 3.768 112.584 108.800 0.027 0.000 2.462 32 G HA2 -0.185 3.776 3.960 0.002 0.000 0.220 32 G HA3 -0.185 3.776 3.960 0.002 0.000 0.220 32 G C 1.357 176.261 174.900 0.007 0.000 1.121 32 G CA 0.752 45.858 45.100 0.010 0.000 0.758 32 G HN 0.845 nan 8.290 nan 0.000 0.559 33 K N -0.420 119.986 120.400 0.011 0.000 2.103 33 K HA -0.052 4.269 4.320 0.002 0.000 0.207 33 K C 1.219 177.824 176.600 0.009 0.000 1.048 33 K CA 0.384 56.678 56.287 0.012 0.000 0.930 33 K CB -0.355 32.154 32.500 0.015 0.000 0.716 33 K HN 0.297 nan 8.250 nan 0.000 0.444 34 c N 1.394 119.992 118.600 -0.003 0.000 2.703 34 c HA -0.027 4.544 4.570 0.002 0.000 0.411 34 c C 2.342 176.416 174.090 -0.026 0.000 1.290 34 c CA -0.210 56.100 56.329 -0.031 0.000 2.054 34 c CB 0.843 43.303 42.510 -0.083 0.000 2.732 34 c HN 0.545 nan 8.230 nan 0.000 0.650 35 S N 1.505 117.190 115.700 -0.025 0.000 2.406 35 S HA -0.058 4.413 4.470 0.002 0.000 0.228 35 S C 0.320 174.911 174.600 -0.015 0.000 1.020 35 S CA 0.872 59.075 58.200 0.005 0.000 0.965 35 S CB -0.267 62.969 63.200 0.061 0.000 0.798 35 S HN 0.840 nan 8.310 nan 0.000 0.488 36 N N 2.698 121.357 118.700 -0.069 0.000 2.372 36 N HA 0.520 5.261 4.740 0.002 0.000 0.285 36 N C -3.233 172.265 175.510 -0.020 0.000 1.008 36 N CA -1.623 51.402 53.050 -0.042 0.000 0.880 36 N CB 1.326 39.760 38.487 -0.089 0.000 1.239 36 N HN 0.149 nan 8.380 nan 0.000 0.484 37 P HA 0.374 nan 4.420 nan 0.000 0.271 37 P C -0.925 176.428 177.300 0.088 0.000 1.218 37 P CA -0.188 62.928 63.100 0.027 0.000 0.780 37 P CB 0.756 32.453 31.700 -0.006 0.000 0.901 38 A N 1.591 124.457 122.820 0.077 0.000 2.601 38 A HA 0.573 4.894 4.320 0.002 0.000 0.291 38 A C -1.542 176.061 177.584 0.031 0.000 1.075 38 A CA -0.495 51.599 52.037 0.097 0.000 0.671 38 A CB 0.957 20.041 19.000 0.140 0.000 1.277 38 A HN 0.272 nan 8.150 nan 0.000 0.417 39 V N 0.899 120.742 119.914 -0.117 0.000 2.459 39 V HA 0.561 4.682 4.120 0.002 0.000 0.295 39 V C -0.497 175.257 176.094 -0.565 0.000 1.029 39 V CA -0.492 61.600 62.300 -0.346 0.000 0.874 39 V CB 1.533 33.043 31.823 -0.521 0.000 0.985 39 V HN 0.707 nan 8.190 nan 0.000 0.438 40 V N 5.566 124.994 119.914 -0.810 0.000 2.384 40 V HA 0.485 4.606 4.120 0.002 0.000 0.287 40 V C -0.726 174.941 176.094 -0.711 0.000 1.020 40 V CA -0.494 61.296 62.300 -0.849 0.000 0.850 40 V CB 1.463 32.459 31.823 -1.378 0.000 0.987 40 V HN 0.636 nan 8.190 nan 0.000 0.436 41 F N 3.871 123.731 119.950 -0.150 0.000 2.405 41 F HA 0.444 4.971 4.527 0.001 0.000 0.355 41 F C 0.352 176.186 175.800 0.057 0.000 1.121 41 F CA -0.828 57.179 58.000 0.012 0.000 1.112 41 F CB 1.676 40.741 39.000 0.109 0.000 1.126 41 F HN 0.172 nan 8.300 nan 0.000 0.481 42 V N 4.040 124.136 119.914 0.304 0.000 2.339 42 V HA 0.160 4.281 4.120 0.002 0.000 0.261 42 V C 0.598 176.819 176.094 0.211 0.000 1.058 42 V CA -0.713 61.731 62.300 0.240 0.000 0.897 42 V CB 0.004 31.970 31.823 0.238 0.000 1.052 42 V HN 0.894 nan 8.190 nan 0.000 0.480 43 T N 2.544 117.208 114.554 0.183 0.000 2.701 43 T HA 0.327 4.678 4.350 0.002 0.000 0.303 43 T C 1.536 176.307 174.700 0.119 0.000 1.030 43 T CA 0.147 62.335 62.100 0.147 0.000 1.010 43 T CB 1.083 70.027 68.868 0.127 0.000 1.007 43 T HN 0.644 nan 8.240 nan 0.000 0.532 44 A N 0.480 123.365 122.820 0.107 0.000 2.019 44 A HA 0.289 4.610 4.320 0.002 0.000 0.219 44 A C 2.386 180.004 177.584 0.056 0.000 1.164 44 A CA 1.289 53.374 52.037 0.081 0.000 0.644 44 A CB -1.273 17.771 19.000 0.074 0.000 0.805 44 A HN 1.262 nan 8.150 nan 0.000 0.449 45 A N -1.679 121.179 122.820 0.062 0.000 2.302 45 A HA 0.393 4.714 4.320 0.002 0.000 0.219 45 A C 1.214 178.834 177.584 0.060 0.000 1.243 45 A CA 1.378 53.446 52.037 0.051 0.000 0.856 45 A CB -1.763 17.267 19.000 0.049 0.000 0.893 45 A HN 1.799 nan 8.150 nan 0.000 0.491 46 N N -1.867 116.877 118.700 0.074 0.000 2.782 46 N HA 0.010 4.751 4.740 0.002 0.000 0.251 46 N C 0.361 175.928 175.510 0.095 0.000 1.101 46 N CA 1.263 54.362 53.050 0.082 0.000 0.764 46 N CB -2.184 36.340 38.487 0.062 0.000 1.122 46 N HN 1.977 nan 8.380 nan 0.000 0.561 47 A N -0.244 122.638 122.820 0.103 0.000 2.328 47 A HA 0.596 4.917 4.320 0.002 0.000 0.284 47 A C 0.444 178.109 177.584 0.136 0.000 1.160 47 A CA -0.092 52.010 52.037 0.108 0.000 0.818 47 A CB 0.422 19.480 19.000 0.098 0.000 1.087 47 A HN 0.642 nan 8.150 nan 0.000 0.504 48 Q N 1.962 121.842 119.800 0.134 0.000 2.456 48 Q HA 0.389 4.730 4.340 0.002 0.000 0.234 48 Q C -0.918 175.145 176.000 0.104 0.000 1.061 48 Q CA -0.353 55.534 55.803 0.139 0.000 0.896 48 Q CB 1.279 30.125 28.738 0.180 0.000 1.233 48 Q HN 0.525 nan 8.270 nan 0.000 0.506 49 V N 2.260 122.248 119.914 0.124 0.000 2.439 49 V HA 0.182 4.303 4.120 0.002 0.000 0.282 49 V C 0.193 176.342 176.094 0.091 0.000 1.039 49 V CA -0.843 61.542 62.300 0.141 0.000 0.913 49 V CB 1.413 33.371 31.823 0.225 0.000 0.983 49 V HN 0.830 nan 8.190 nan 0.000 0.460 50 c N 4.867 123.524 118.600 0.095 0.000 2.499 50 c HA 0.749 5.320 4.570 0.002 0.000 0.386 50 c C 0.763 174.989 174.090 0.226 0.000 1.293 50 c CA -0.335 56.050 56.329 0.094 0.000 1.884 50 c CB -0.481 42.069 42.510 0.067 0.000 2.509 50 c HN 1.030 nan 8.230 nan 0.000 0.566 51 A N 3.408 126.304 122.820 0.127 0.000 2.435 51 A HA 0.668 4.988 4.320 0.002 0.000 0.304 51 A C -0.541 176.854 177.584 -0.314 0.000 1.064 51 A CA -0.473 51.572 52.037 0.013 0.000 0.727 51 A CB 0.800 19.701 19.000 -0.165 0.000 1.284 51 A HN 0.772 nan 8.150 nan 0.000 0.415 52 N N 2.674 120.972 118.700 -0.670 0.000 2.406 52 N HA 0.228 4.969 4.740 0.002 0.000 0.251 52 N C -1.643 173.505 175.510 -0.604 0.000 1.069 52 N CA -2.120 50.264 53.050 -1.110 0.000 0.947 52 N CB 1.229 39.100 38.487 -1.026 0.000 1.111 52 N HN 0.325 nan 8.380 nan 0.000 0.497 53 P HA -0.105 nan 4.420 nan 0.000 0.229 53 P C 0.007 177.149 177.300 -0.263 0.000 1.150 53 P CA 1.131 64.048 63.100 -0.304 0.000 0.765 53 P CB 0.402 31.994 31.700 -0.180 0.000 0.783 54 E N -0.664 119.373 120.200 -0.272 0.000 2.447 54 E HA 0.032 4.383 4.350 0.002 0.000 0.195 54 E C 0.425 176.917 176.600 -0.179 0.000 1.028 54 E CA 0.030 56.318 56.400 -0.188 0.000 0.876 54 E CB 0.094 29.706 29.700 -0.147 0.000 0.885 54 E HN 0.202 nan 8.360 nan 0.000 0.500 55 K N 1.519 121.766 120.400 -0.256 0.000 2.326 55 K HA 0.041 4.362 4.320 0.002 0.000 0.275 55 K C 0.839 177.301 176.600 -0.229 0.000 1.018 55 K CA -0.020 56.138 56.287 -0.215 0.000 0.962 55 K CB 1.155 33.485 32.500 -0.283 0.000 0.953 55 K HN -0.156 nan 8.250 nan 0.000 0.475 56 K N 3.525 123.888 120.400 -0.062 0.000 2.009 56 K HA -0.151 4.170 4.320 0.002 0.000 0.210 56 K C 1.857 178.449 176.600 -0.012 0.000 1.049 56 K CA 1.863 58.143 56.287 -0.013 0.000 0.929 56 K CB -0.307 32.231 32.500 0.063 0.000 0.714 56 K HN 0.769 nan 8.250 nan 0.000 0.440 57 W N 0.208 121.453 121.300 -0.091 0.000 2.350 57 W HA -0.120 4.541 4.660 0.002 0.000 0.289 57 W C 1.423 177.795 176.519 -0.246 0.000 1.215 57 W CA 0.880 58.126 57.345 -0.165 0.000 1.236 57 W CB -1.143 28.144 29.460 -0.287 0.000 1.130 57 W HN -0.088 nan 8.180 nan 0.000 0.541 58 V N 2.415 121.656 119.914 -1.123 0.000 2.307 58 V HA -0.293 3.828 4.120 0.002 0.000 0.245 58 V C 2.841 178.737 176.094 -0.331 0.000 1.045 58 V CA 2.557 64.308 62.300 -0.915 0.000 1.024 58 V CB -0.956 30.298 31.823 -0.948 0.000 0.651 58 V HN 0.046 nan 8.190 nan 0.000 0.449 59 R N 0.347 120.692 120.500 -0.258 0.000 2.105 59 R HA -0.150 4.191 4.340 0.002 0.000 0.239 59 R C 2.521 178.798 176.300 -0.040 0.000 1.135 59 R CA 1.911 57.935 56.100 -0.125 0.000 0.967 59 R CB -0.701 29.542 30.300 -0.095 0.000 0.861 59 R HN 0.728 nan 8.270 nan 0.000 0.442 60 E N 0.468 120.681 120.200 0.022 0.000 2.007 60 E HA -0.197 4.154 4.350 0.002 0.000 0.194 60 E C 1.806 178.520 176.600 0.191 0.000 0.999 60 E CA 1.512 57.988 56.400 0.125 0.000 0.811 60 E CB -1.036 28.795 29.700 0.218 0.000 0.762 60 E HN 0.349 nan 8.360 nan 0.000 0.450 61 Y N 0.687 120.970 120.300 -0.028 0.000 2.102 61 Y HA -0.192 4.359 4.550 0.001 0.000 0.280 61 Y C 2.531 178.395 175.900 -0.060 0.000 1.178 61 Y CA 1.246 59.310 58.100 -0.061 0.000 1.146 61 Y CB -0.861 37.486 38.460 -0.189 0.000 0.968 61 Y HN 0.212 nan 8.280 nan 0.000 0.504 62 I N -0.051 120.556 120.570 0.062 0.000 2.091 62 I HA -0.403 3.768 4.170 0.002 0.000 0.239 62 I C 2.593 178.633 176.117 -0.128 0.000 1.061 62 I CA 1.949 63.083 61.300 -0.277 0.000 1.317 62 I CB -0.564 37.132 38.000 -0.507 0.000 1.031 62 I HN 0.318 nan 8.210 nan 0.000 0.401 63 N N 0.496 119.166 118.700 -0.051 0.000 2.094 63 N HA -0.230 4.511 4.740 0.002 0.000 0.191 63 N C 1.971 177.488 175.510 0.011 0.000 1.023 63 N CA 2.063 55.111 53.050 -0.004 0.000 0.857 63 N CB -0.042 38.448 38.487 0.005 0.000 1.013 63 N HN 0.267 nan 8.380 nan 0.000 0.426 64 S N 0.334 116.037 115.700 0.006 0.000 2.368 64 S HA -0.003 4.468 4.470 0.002 0.000 0.225 64 S C 2.245 176.844 174.600 -0.001 0.000 1.030 64 S CA 0.647 58.838 58.200 -0.015 0.000 0.999 64 S CB -0.198 62.961 63.200 -0.068 0.000 0.844 64 S HN 0.338 nan 8.310 nan 0.000 0.459 65 L N 1.078 122.318 121.223 0.028 0.000 2.046 65 L HA -0.072 4.269 4.340 0.002 0.000 0.208 65 L C 2.581 179.517 176.870 0.110 0.000 1.077 65 L CA 1.600 56.492 54.840 0.087 0.000 0.747 65 L CB -0.520 41.659 42.059 0.199 0.000 0.896 65 L HN 0.373 nan 8.230 nan 0.000 0.432 66 E N -0.461 119.811 120.200 0.120 0.000 2.347 66 E HA -0.124 4.227 4.350 0.002 0.000 0.196 66 E C 1.846 178.488 176.600 0.070 0.000 1.008 66 E CA 0.729 57.201 56.400 0.120 0.000 0.852 66 E CB 0.022 29.807 29.700 0.140 0.000 0.783 66 E HN 0.555 nan 8.360 nan 0.000 0.505 67 M N -0.105 119.522 119.600 0.046 0.000 2.428 67 M HA 0.144 4.625 4.480 0.002 0.000 0.239 67 M C 0.252 176.564 176.300 0.021 0.000 1.121 67 M CA -0.013 55.305 55.300 0.029 0.000 1.019 67 M CB 0.767 33.378 32.600 0.018 0.000 1.485 67 M HN -0.086 nan 8.290 nan 0.000 0.484 68 S N 0.000 115.715 115.700 0.026 0.000 0.000 68 S HA 0.000 4.471 4.470 0.002 0.000 0.000 68 S CA 0.000 58.211 58.200 0.018 0.000 0.000 68 S CB 0.000 63.205 63.200 0.008 0.000 0.000 68 S HN 0.000 nan 8.310 nan 0.000 0.000