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 1eai_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQEScGPNEV WTEcTGcEMK cGPDENTPcP LMcRRPScEc SPGRGMRRTN DATA SEQUENCE DGKcIPASQc P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.963 174.900 0.104 0.000 0.946 1 G CA 0.000 45.185 45.100 0.141 0.000 0.502 2 Q N 1.449 121.322 119.800 0.123 0.000 2.492 2 Q HA 0.388 4.728 4.340 -0.000 0.000 0.238 2 Q C 1.250 177.215 176.000 -0.058 0.000 1.045 2 Q CA 0.803 56.573 55.803 -0.055 0.000 0.934 2 Q CB 0.566 29.140 28.738 -0.273 0.000 1.276 2 Q HN 0.827 nan 8.270 nan 0.000 0.521 3 E N 0.442 120.581 120.200 -0.103 0.000 2.339 3 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 3 E C 0.401 176.972 176.600 -0.049 0.000 1.015 3 E CA 1.560 57.918 56.400 -0.069 0.000 0.841 3 E CB -0.185 29.478 29.700 -0.062 0.000 0.754 3 E HN 0.682 nan 8.360 nan 0.000 0.508 4 S N -0.743 114.924 115.700 -0.055 0.000 2.540 4 S HA 0.218 4.688 4.470 -0.000 0.000 0.218 4 S C 0.608 175.231 174.600 0.038 0.000 0.977 4 S CA -0.492 57.700 58.200 -0.015 0.000 0.918 4 S CB -0.182 63.001 63.200 -0.029 0.000 0.806 4 S HN 0.255 nan 8.310 nan 0.000 0.496 5 c N 2.382 121.019 118.600 0.062 0.000 2.534 5 c HA 0.766 5.336 4.570 -0.000 0.000 0.385 5 c C 1.583 175.706 174.090 0.055 0.000 1.264 5 c CA -0.569 55.814 56.329 0.090 0.000 2.342 5 c CB 0.176 42.763 42.510 0.128 0.000 2.564 5 c HN 0.631 nan 8.230 nan 0.000 0.603 6 G N 1.544 110.374 108.800 0.050 0.000 2.531 6 G HA2 0.585 4.545 3.960 -0.000 0.000 0.281 6 G HA3 0.585 4.545 3.960 -0.000 0.000 0.281 6 G C -2.771 172.148 174.900 0.031 0.000 1.382 6 G CA -0.678 44.442 45.100 0.033 0.000 1.045 6 G HN 0.557 nan 8.290 nan 0.000 0.533 7 P HA 0.087 nan 4.420 nan 0.000 0.264 7 P C -0.211 177.101 177.300 0.021 0.000 1.193 7 P CA 0.138 63.250 63.100 0.020 0.000 0.763 7 P CB 0.359 32.068 31.700 0.015 0.000 0.810 8 N N -0.680 118.033 118.700 0.021 0.000 2.828 8 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 8 N C -0.315 175.208 175.510 0.022 0.000 1.044 8 N CA 1.027 54.088 53.050 0.019 0.000 0.851 8 N CB -1.280 37.215 38.487 0.013 0.000 1.136 8 N HN 0.616 nan 8.380 nan 0.000 0.572 9 E N 0.577 120.797 120.200 0.032 0.000 2.231 9 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 9 E C -0.361 176.273 176.600 0.058 0.000 0.999 9 E CA -0.501 55.923 56.400 0.040 0.000 0.827 9 E CB 2.027 31.759 29.700 0.053 0.000 1.101 9 E HN -0.088 nan 8.360 nan 0.000 0.393 10 V N 3.501 123.445 119.914 0.051 0.000 2.531 10 V HA 0.127 4.247 4.120 -0.000 0.000 0.301 10 V C -0.591 175.553 176.094 0.084 0.000 1.034 10 V CA -0.974 61.370 62.300 0.073 0.000 0.865 10 V CB 1.667 33.515 31.823 0.042 0.000 0.995 10 V HN 0.714 nan 8.190 nan 0.000 0.424 11 W N 4.867 126.167 121.300 -0.000 0.000 2.489 11 W HA 0.302 4.962 4.660 -0.000 0.000 0.327 11 W C -0.170 176.349 176.519 -0.000 0.000 1.436 11 W CA 0.771 58.116 57.345 -0.000 0.000 1.315 11 W CB 0.902 30.363 29.460 -0.000 0.000 1.373 11 W HN 0.657 nan 8.180 nan 0.000 0.557 12 T N 4.928 119.051 114.554 -0.717 0.000 2.906 12 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 12 T C 0.726 175.052 174.700 -0.622 0.000 1.061 12 T CA -0.468 61.352 62.100 -0.467 0.000 1.000 12 T CB 1.623 70.346 68.868 -0.242 0.000 1.103 12 T HN 0.479 nan 8.240 nan 0.000 0.486 13 E N 1.019 121.053 120.200 -0.276 0.000 2.318 13 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 13 E C 0.587 177.104 176.600 -0.138 0.000 0.998 13 E CA 0.350 56.653 56.400 -0.161 0.000 0.859 13 E CB 0.215 29.905 29.700 -0.016 0.000 0.812 13 E HN 0.474 nan 8.360 nan 0.000 0.492 14 c N 2.713 121.236 118.600 -0.128 0.000 2.317 14 c HA 0.396 4.966 4.570 -0.000 0.000 0.306 14 c C 0.389 174.410 174.090 -0.114 0.000 1.087 14 c CA -0.369 55.902 56.329 -0.097 0.000 1.529 14 c CB -1.161 41.313 42.510 -0.059 0.000 1.880 14 c HN 0.043 nan 8.230 nan 0.000 0.417 15 T N 3.694 118.169 114.554 -0.131 0.000 2.899 15 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 15 T C 0.809 175.460 174.700 -0.081 0.000 1.033 15 T CA 0.561 62.586 62.100 -0.125 0.000 1.084 15 T CB 1.383 70.162 68.868 -0.148 0.000 0.979 15 T HN 0.923 nan 8.240 nan 0.000 0.532 16 G N 0.064 108.824 108.800 -0.067 0.000 3.286 16 G HA2 0.487 4.447 3.960 -0.000 0.000 0.166 16 G HA3 0.487 4.447 3.960 -0.000 0.000 0.166 16 G C -0.720 174.155 174.900 -0.041 0.000 1.155 16 G CA -0.372 44.699 45.100 -0.047 0.000 0.871 16 G HN 0.814 nan 8.290 nan 0.000 0.637 17 c N 0.166 118.747 118.600 -0.032 0.000 2.454 17 c HA 0.727 5.297 4.570 -0.000 0.000 0.336 17 c C -0.048 174.028 174.090 -0.025 0.000 1.189 17 c CA -0.673 55.640 56.329 -0.027 0.000 1.877 17 c CB 1.070 43.567 42.510 -0.021 0.000 2.348 17 c HN 0.642 nan 8.230 nan 0.000 0.508 18 E N 0.992 121.179 120.200 -0.022 0.000 2.212 18 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 18 E C -0.997 175.596 176.600 -0.013 0.000 0.956 18 E CA -0.359 56.030 56.400 -0.018 0.000 0.825 18 E CB 1.580 31.269 29.700 -0.018 0.000 1.167 18 E HN 0.556 nan 8.360 nan 0.000 0.400 19 M N 1.775 121.369 119.600 -0.010 0.000 2.393 19 M HA 0.347 4.827 4.480 -0.000 0.000 0.299 19 M C -0.399 175.898 176.300 -0.006 0.000 1.103 19 M CA -0.930 54.365 55.300 -0.008 0.000 0.910 19 M CB 2.030 34.626 32.600 -0.007 0.000 1.659 19 M HN 0.082 nan 8.290 nan 0.000 0.445 20 K N 0.689 121.086 120.400 -0.005 0.000 2.098 20 K HA 0.390 4.710 4.320 -0.000 0.000 0.244 20 K C -0.650 175.949 176.600 -0.003 0.000 1.014 20 K CA -0.431 55.855 56.287 -0.003 0.000 0.917 20 K CB 1.208 33.707 32.500 -0.003 0.000 1.072 20 K HN 0.751 nan 8.250 nan 0.000 0.477 21 c N 1.073 119.672 118.600 -0.002 0.000 2.638 21 c HA 0.266 4.836 4.570 -0.000 0.000 0.410 21 c C 1.604 175.694 174.090 -0.002 0.000 1.404 21 c CA 1.343 57.672 56.329 -0.001 0.000 1.651 21 c CB -1.217 41.292 42.510 -0.001 0.000 2.495 21 c HN 1.047 nan 8.230 nan 0.000 0.606 22 G N 4.627 113.425 108.800 -0.002 0.000 2.697 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.200 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.200 22 G C -2.269 172.629 174.900 -0.002 0.000 1.106 22 G CA -0.686 44.413 45.100 -0.002 0.000 0.748 22 G HN 0.527 nan 8.290 nan 0.000 0.503 23 P HA 0.352 nan 4.420 nan 0.000 0.268 23 P C -0.583 176.714 177.300 -0.004 0.000 1.205 23 P CA 0.085 63.183 63.100 -0.003 0.000 0.771 23 P CB 0.428 32.125 31.700 -0.004 0.000 0.858 24 D N 1.973 122.371 120.400 -0.003 0.000 2.399 24 D HA -0.019 4.621 4.640 -0.000 0.000 0.241 24 D C 0.756 177.053 176.300 -0.004 0.000 1.133 24 D CA -0.115 53.883 54.000 -0.003 0.000 0.890 24 D CB 0.633 41.431 40.800 -0.003 0.000 1.201 24 D HN 0.422 nan 8.370 nan 0.000 0.432 25 E N 0.282 120.479 120.200 -0.004 0.000 2.511 25 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 25 E C 0.371 176.968 176.600 -0.005 0.000 1.066 25 E CA 0.238 56.635 56.400 -0.004 0.000 0.871 25 E CB -0.218 29.480 29.700 -0.004 0.000 0.863 25 E HN 0.422 nan 8.360 nan 0.000 0.520 26 N N 1.067 119.765 118.700 -0.004 0.000 2.380 26 N HA -0.040 4.700 4.740 -0.000 0.000 0.255 26 N C -0.373 175.134 175.510 -0.005 0.000 1.158 26 N CA -0.131 52.916 53.050 -0.004 0.000 0.878 26 N CB -0.088 38.397 38.487 -0.004 0.000 1.138 26 N HN -0.127 nan 8.380 nan 0.000 0.509 27 T N -1.296 113.255 114.554 -0.005 0.000 2.845 27 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 27 T C -2.287 172.409 174.700 -0.007 0.000 0.980 27 T CA -1.302 60.794 62.100 -0.006 0.000 1.071 27 T CB 1.054 69.919 68.868 -0.006 0.000 0.941 27 T HN 0.003 nan 8.240 nan 0.000 0.487 28 P HA 0.390 nan 4.420 nan 0.000 0.275 28 P C -1.007 176.287 177.300 -0.010 0.000 1.227 28 P CA -0.671 62.425 63.100 -0.008 0.000 0.781 28 P CB 0.394 32.089 31.700 -0.008 0.000 0.906 29 c N 4.356 122.949 118.600 -0.011 0.000 2.344 29 c HA 0.469 5.039 4.570 -0.000 0.000 0.326 29 c C -2.396 171.686 174.090 -0.013 0.000 1.201 29 c CA -1.735 54.586 56.329 -0.013 0.000 1.410 29 c CB -0.241 42.260 42.510 -0.015 0.000 2.070 29 c HN 0.533 nan 8.230 nan 0.000 0.445 30 P HA 0.135 nan 4.420 nan 0.000 0.266 30 P C 0.259 177.551 177.300 -0.014 0.000 1.195 30 P CA 0.114 63.206 63.100 -0.013 0.000 0.768 30 P CB 0.483 32.176 31.700 -0.013 0.000 0.838 31 L N 1.090 122.305 121.223 -0.013 0.000 2.798 31 L HA 0.119 4.459 4.340 -0.000 0.000 0.254 31 L C 0.979 177.840 176.870 -0.015 0.000 1.176 31 L CA 0.268 55.100 54.840 -0.013 0.000 0.991 31 L CB -0.714 41.338 42.059 -0.011 0.000 1.225 31 L HN 0.404 nan 8.230 nan 0.000 0.420 32 M N -0.543 119.047 119.600 -0.017 0.000 2.383 32 M HA 0.337 4.817 4.480 -0.000 0.000 0.325 32 M C -0.350 175.936 176.300 -0.024 0.000 1.092 32 M CA -0.509 54.780 55.300 -0.018 0.000 0.961 32 M CB 1.591 34.182 32.600 -0.016 0.000 1.672 32 M HN -0.016 nan 8.290 nan 0.000 0.438 33 c N 4.223 122.807 118.600 -0.027 0.000 2.611 33 c HA 0.179 4.749 4.570 -0.000 0.000 0.416 33 c C 0.778 174.844 174.090 -0.039 0.000 1.366 33 c CA -0.181 56.125 56.329 -0.037 0.000 1.761 33 c CB -0.840 41.647 42.510 -0.038 0.000 2.619 33 c HN 0.869 nan 8.230 nan 0.000 0.606 34 R N 1.540 122.009 120.500 -0.051 0.000 2.608 34 R HA 0.454 4.794 4.340 -0.000 0.000 0.255 34 R C 0.109 176.366 176.300 -0.071 0.000 1.086 34 R CA -0.769 55.298 56.100 -0.054 0.000 1.125 34 R CB 0.492 30.759 30.300 -0.055 0.000 1.193 34 R HN 0.595 nan 8.270 nan 0.000 0.553 35 R N 1.267 121.727 120.500 -0.066 0.000 2.698 35 R HA 0.090 4.430 4.340 -0.000 0.000 0.266 35 R C -2.209 174.006 176.300 -0.143 0.000 1.026 35 R CA -1.609 54.447 56.100 -0.074 0.000 1.102 35 R CB -0.589 29.683 30.300 -0.048 0.000 0.978 35 R HN 0.404 nan 8.270 nan 0.000 0.436 36 P HA 0.011 nan 4.420 nan 0.000 0.266 36 P C -0.273 176.684 177.300 -0.572 0.000 1.195 36 P CA 0.356 63.211 63.100 -0.408 0.000 0.768 36 P CB 0.767 32.287 31.700 -0.300 0.000 0.838 37 S N 1.238 116.372 115.700 -0.944 0.000 2.655 37 S HA 0.262 4.732 4.470 -0.000 0.000 0.266 37 S C -1.351 172.947 174.600 -0.503 0.000 1.149 37 S CA -0.772 57.055 58.200 -0.622 0.000 0.818 37 S CB 0.354 63.398 63.200 -0.260 0.000 1.130 37 S HN 0.362 nan 8.310 nan 0.000 0.476 38 c N 2.214 120.785 118.600 -0.048 0.000 2.158 38 c HA 0.571 5.141 4.570 -0.000 0.000 0.350 38 c C 0.485 174.574 174.090 -0.001 0.000 1.064 38 c CA -0.233 56.153 56.329 0.095 0.000 1.507 38 c CB -1.623 40.999 42.510 0.187 0.000 1.934 38 c HN 0.776 nan 8.230 nan 0.000 0.479 39 E N 1.816 121.988 120.200 -0.048 0.000 2.249 39 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 39 E C -0.767 175.822 176.600 -0.018 0.000 1.016 39 E CA -0.320 56.050 56.400 -0.051 0.000 0.830 39 E CB 0.950 30.594 29.700 -0.093 0.000 1.081 39 E HN 0.685 nan 8.360 nan 0.000 0.395 40 c N 5.119 123.710 118.600 -0.015 0.000 2.116 40 c HA 0.362 4.932 4.570 -0.000 0.000 0.367 40 c C -0.209 173.874 174.090 -0.013 0.000 1.039 40 c CA -0.463 55.861 56.329 -0.007 0.000 1.465 40 c CB -1.929 40.578 42.510 -0.004 0.000 1.783 40 c HN 0.581 nan 8.230 nan 0.000 0.470 41 S N 6.256 121.947 115.700 -0.014 0.000 2.585 41 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 41 S C -1.865 172.729 174.600 -0.011 0.000 1.241 41 S CA -1.045 57.145 58.200 -0.016 0.000 1.041 41 S CB 1.403 64.591 63.200 -0.020 0.000 0.987 41 S HN 0.564 nan 8.310 nan 0.000 0.512 42 P HA 0.058 nan 4.420 nan 0.000 0.220 42 P C 1.650 178.946 177.300 -0.008 0.000 1.152 42 P CA 0.966 64.061 63.100 -0.009 0.000 0.812 42 P CB -0.443 31.251 31.700 -0.010 0.000 0.792 43 G N 0.300 109.094 108.800 -0.010 0.000 2.501 43 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 43 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 43 G C 1.476 176.372 174.900 -0.005 0.000 1.114 43 G CA 0.292 45.387 45.100 -0.008 0.000 0.757 43 G HN 0.305 nan 8.290 nan 0.000 0.559 44 R N -0.586 119.911 120.500 -0.005 0.000 2.468 44 R HA 0.294 4.634 4.340 -0.000 0.000 0.280 44 R C 1.317 177.616 176.300 -0.001 0.000 0.963 44 R CA 0.311 56.410 56.100 -0.002 0.000 1.083 44 R CB 0.493 30.793 30.300 -0.000 0.000 1.200 44 R HN 0.253 nan 8.270 nan 0.000 0.541 45 G N 1.688 110.487 108.800 -0.002 0.000 2.182 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 45 G C 0.041 174.941 174.900 -0.001 0.000 1.042 45 G CA 0.083 45.182 45.100 -0.001 0.000 0.775 45 G HN 0.056 nan 8.290 nan 0.000 0.501 46 M N -0.828 118.772 119.600 -0.001 0.000 2.644 46 M HA 0.731 5.211 4.480 -0.000 0.000 0.316 46 M C 0.500 176.799 176.300 -0.002 0.000 1.200 46 M CA -0.558 54.742 55.300 -0.000 0.000 0.944 46 M CB 1.782 34.383 32.600 0.001 0.000 1.691 46 M HN 0.146 nan 8.290 nan 0.000 0.471 47 R N 0.633 121.132 120.500 -0.001 0.000 2.799 47 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 47 R C -0.812 175.488 176.300 -0.001 0.000 1.010 47 R CA -0.958 55.141 56.100 -0.002 0.000 0.916 47 R CB 1.806 32.105 30.300 -0.001 0.000 1.228 47 R HN 0.573 nan 8.270 nan 0.000 0.469 48 R N 0.856 121.355 120.500 -0.001 0.000 2.428 48 R HA 0.293 4.633 4.340 -0.000 0.000 0.294 48 R C 0.338 176.639 176.300 0.001 0.000 1.000 48 R CA -0.284 55.816 56.100 0.000 0.000 0.960 48 R CB 1.451 31.751 30.300 -0.001 0.000 1.076 48 R HN 0.815 nan 8.270 nan 0.000 0.475 49 T N -1.050 113.505 114.554 0.002 0.000 2.770 49 T HA 0.131 4.481 4.350 -0.000 0.000 0.281 49 T C 1.200 175.901 174.700 0.002 0.000 0.981 49 T CA -0.610 61.491 62.100 0.002 0.000 0.955 49 T CB 0.679 69.549 68.868 0.003 0.000 1.060 49 T HN 0.357 nan 8.240 nan 0.000 0.531 50 N N 0.268 118.969 118.700 0.002 0.000 2.331 50 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 50 N C 1.097 176.608 175.510 0.002 0.000 1.019 50 N CA 0.824 53.875 53.050 0.002 0.000 0.881 50 N CB -0.334 38.154 38.487 0.001 0.000 0.972 50 N HN 0.659 nan 8.380 nan 0.000 0.435 51 D N -0.488 119.913 120.400 0.003 0.000 2.349 51 D HA 0.086 4.726 4.640 -0.000 0.000 0.215 51 D C 1.070 177.373 176.300 0.005 0.000 1.016 51 D CA 0.475 54.477 54.000 0.004 0.000 0.870 51 D CB 0.016 40.818 40.800 0.004 0.000 0.917 51 D HN 0.337 nan 8.370 nan 0.000 0.524 52 G N 0.640 109.443 108.800 0.005 0.000 2.157 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 52 G C 0.361 175.265 174.900 0.007 0.000 0.979 52 G CA 0.437 45.541 45.100 0.006 0.000 0.650 52 G HN 0.408 nan 8.290 nan 0.000 0.529 53 K N -0.789 119.615 120.400 0.007 0.000 2.209 53 K HA 0.659 4.979 4.320 -0.000 0.000 0.238 53 K C -0.159 176.445 176.600 0.007 0.000 1.028 53 K CA -0.430 55.862 56.287 0.008 0.000 0.935 53 K CB 1.345 33.850 32.500 0.008 0.000 1.162 53 K HN 0.241 nan 8.250 nan 0.000 0.485 54 c N 2.122 120.727 118.600 0.009 0.000 2.281 54 c HA 0.677 5.247 4.570 -0.000 0.000 0.325 54 c C -0.298 173.796 174.090 0.007 0.000 1.282 54 c CA -0.476 55.857 56.329 0.008 0.000 1.640 54 c CB -1.536 40.980 42.510 0.010 0.000 2.288 54 c HN 0.749 nan 8.230 nan 0.000 0.507 55 I N 3.489 124.062 120.570 0.005 0.000 3.095 55 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 55 I C -2.896 173.223 176.117 0.003 0.000 1.196 55 I CA -2.640 58.663 61.300 0.005 0.000 0.985 55 I CB 1.840 39.842 38.000 0.004 0.000 1.250 55 I HN 0.254 nan 8.210 nan 0.000 0.446 56 P HA 0.152 nan 4.420 nan 0.000 0.271 56 P C 0.476 177.777 177.300 0.002 0.000 1.216 56 P CA -0.080 63.021 63.100 0.002 0.000 0.776 56 P CB 1.180 32.881 31.700 0.003 0.000 0.881 57 A N 3.088 125.908 122.820 0.001 0.000 2.032 57 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 57 A C 2.046 179.630 177.584 0.000 0.000 1.165 57 A CA 2.266 54.303 52.037 0.000 0.000 0.645 57 A CB -1.657 17.342 19.000 -0.001 0.000 0.807 57 A HN 0.615 nan 8.150 nan 0.000 0.453 58 S N -0.656 115.045 115.700 0.001 0.000 2.584 58 S HA -0.130 4.340 4.470 -0.000 0.000 0.240 58 S C 1.230 175.830 174.600 0.001 0.000 0.975 58 S CA 1.160 59.360 58.200 0.001 0.000 0.949 58 S CB -0.377 62.823 63.200 0.001 0.000 0.761 58 S HN 0.738 nan 8.310 nan 0.000 0.536 59 Q N -0.254 119.546 119.800 0.001 0.000 2.179 59 Q HA 0.313 4.653 4.340 -0.000 0.000 0.213 59 Q C -0.288 175.713 176.000 0.001 0.000 0.833 59 Q CA -0.409 55.395 55.803 0.001 0.000 0.990 59 Q CB 0.388 29.127 28.738 0.002 0.000 1.132 59 Q HN 0.483 nan 8.270 nan 0.000 0.493 60 c N 2.436 121.037 118.600 0.001 0.000 2.534 60 c HA 0.367 4.937 4.570 -0.000 0.000 0.385 60 c C -1.235 172.856 174.090 0.000 0.000 1.264 60 c CA -1.069 55.260 56.329 0.001 0.000 2.342 60 c CB 0.078 42.588 42.510 0.000 0.000 2.564 60 c HN 0.359 nan 8.230 nan 0.000 0.603 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P CA 0.000 63.100 63.100 0.000 0.000 0.800 61 P CB 0.000 31.700 31.700 0.000 0.000 0.726