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 1vp0_1_5 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKMAK RRIKITGTGK VMAFKSGKRH QNTGKSGDEI RGKGKGFVLA DATA SEQUENCE KAEWARMKLM LPR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 K N 2.284 122.689 120.400 0.008 0.000 2.588 3 K HA 0.448 4.768 4.320 0.000 0.000 0.250 3 K C 0.192 176.789 176.600 -0.005 0.000 0.972 3 K CA -0.698 55.589 56.287 0.001 0.000 0.821 3 K CB 1.572 34.075 32.500 0.004 0.000 1.249 3 K HN 0.227 nan 8.250 nan 0.000 0.442 4 M N 2.064 121.650 119.600 -0.025 0.000 2.287 4 M HA 0.081 4.561 4.480 0.000 0.000 0.266 4 M C -0.637 175.581 176.300 -0.137 0.000 1.079 4 M CA 1.548 56.819 55.300 -0.048 0.000 1.146 4 M CB -0.712 31.857 32.600 -0.052 0.000 1.374 4 M HN 0.700 nan 8.290 nan 0.000 0.435 5 K N 1.260 121.567 120.400 -0.154 0.000 6.402 5 K HA -0.100 4.220 4.320 0.000 0.000 0.650 5 K C -0.400 175.877 176.600 -0.539 0.000 1.670 5 K CA 0.449 56.585 56.287 -0.252 0.000 1.619 5 K CB -2.191 30.208 32.500 -0.168 0.000 1.825 5 K HN 0.278 nan 8.250 nan 0.000 0.338 6 T N 4.561 118.937 114.554 -0.296 0.000 2.825 6 T HA -0.005 4.345 4.350 0.000 0.000 0.270 6 T C 0.157 174.721 174.700 -0.225 0.000 0.919 6 T CA -0.323 61.630 62.100 -0.245 0.000 1.159 6 T CB -0.272 68.538 68.868 -0.097 0.000 0.889 6 T HN 0.247 nan 8.240 nan 0.000 0.565 7 H N 4.576 123.652 119.070 0.010 0.000 2.944 7 H HA 0.319 4.875 4.556 0.000 0.000 0.278 7 H C 0.770 176.099 175.328 0.002 0.000 1.083 7 H CA -0.179 55.874 56.048 0.008 0.000 1.479 7 H CB 0.722 30.489 29.762 0.008 0.000 1.486 7 H HN 0.562 nan 8.280 nan 0.000 0.493 8 K N 1.298 121.755 120.400 0.094 0.000 2.811 8 K HA -0.019 4.301 4.320 0.000 0.000 0.263 8 K C 0.603 177.214 176.600 0.018 0.000 2.884 8 K CA 0.034 56.344 56.287 0.039 0.000 1.529 8 K CB -0.148 32.361 32.500 0.015 0.000 3.111 8 K HN 0.291 nan 8.250 nan 0.000 0.335 9 M N 1.691 121.297 119.600 0.010 0.000 2.854 9 M HA 0.293 4.773 4.480 0.000 0.000 0.251 9 M C 0.874 177.195 176.300 0.035 0.000 1.301 9 M CA 0.303 55.606 55.300 0.006 0.000 1.059 9 M CB -0.243 32.359 32.600 0.004 0.000 1.419 9 M HN 0.319 nan 8.290 nan 0.000 0.467 10 A N -0.858 121.999 122.820 0.062 0.000 2.456 10 A HA 0.275 4.595 4.320 0.000 0.000 0.237 10 A C 1.103 178.749 177.584 0.104 0.000 1.217 10 A CA 0.142 52.241 52.037 0.102 0.000 0.962 10 A CB 0.674 19.791 19.000 0.195 0.000 1.079 10 A HN 0.254 nan 8.150 nan 0.000 0.536 11 K N -0.421 120.025 120.400 0.075 0.000 2.580 11 K HA 0.671 4.991 4.320 0.000 0.000 0.287 11 K C 0.786 177.429 176.600 0.071 0.000 1.005 11 K CA -0.534 55.792 56.287 0.065 0.000 1.200 11 K CB 0.091 32.612 32.500 0.035 0.000 1.568 11 K HN 0.301 nan 8.250 nan 0.000 0.685 12 R N -0.690 119.852 120.500 0.070 0.000 3.895 12 R HA -0.274 4.066 4.340 0.000 0.000 0.431 12 R C -0.484 176.055 176.300 0.399 0.000 0.241 12 R CA 1.690 57.870 56.100 0.133 0.000 1.369 12 R CB -1.303 28.896 30.300 -0.169 0.000 1.017 12 R HN 0.743 nan 8.270 nan 0.000 0.556 13 R N 1.440 122.218 120.500 0.463 0.000 2.254 13 R HA 0.469 4.809 4.340 0.000 0.000 0.318 13 R C 0.584 176.995 176.300 0.185 0.000 1.031 13 R CA -0.199 56.093 56.100 0.320 0.000 0.905 13 R CB 0.686 31.192 30.300 0.343 0.000 1.050 13 R HN 0.522 nan 8.270 nan 0.000 0.456 14 I N -0.291 120.358 120.570 0.133 0.000 5.139 14 I HA 0.104 4.274 4.170 0.000 0.000 0.334 14 I C -0.137 176.026 176.117 0.077 0.000 1.217 14 I CA -0.050 61.309 61.300 0.098 0.000 1.448 14 I CB -0.428 37.627 38.000 0.091 0.000 1.538 14 I HN 0.542 nan 8.210 nan 0.000 0.527 15 K N 2.190 122.633 120.400 0.072 0.000 2.561 15 K HA 0.005 4.325 4.320 0.000 0.000 0.280 15 K C -0.153 176.477 176.600 0.051 0.000 0.975 15 K CA 0.367 56.686 56.287 0.055 0.000 1.024 15 K CB 0.943 33.472 32.500 0.048 0.000 0.883 15 K HN 0.056 nan 8.250 nan 0.000 0.496 16 I N 1.618 122.211 120.570 0.038 0.000 2.664 16 I HA 0.070 4.240 4.170 0.000 0.000 0.308 16 I C 1.114 177.244 176.117 0.023 0.000 0.984 16 I CA 0.407 61.724 61.300 0.028 0.000 1.213 16 I CB 1.575 39.587 38.000 0.019 0.000 1.379 16 I HN 0.656 nan 8.210 nan 0.000 0.501 17 T N 2.918 117.480 114.554 0.013 0.000 3.523 17 T HA 0.519 4.869 4.350 0.000 0.000 0.216 17 T C 0.686 175.385 174.700 -0.003 0.000 0.922 17 T CA 0.430 62.533 62.100 0.006 0.000 1.558 17 T CB -0.211 68.651 68.868 -0.010 0.000 1.424 17 T HN 0.845 nan 8.240 nan 0.000 0.452 18 G N -0.431 108.361 108.800 -0.012 0.000 4.259 18 G HA2 0.047 4.007 3.960 0.000 0.000 0.131 18 G HA3 0.047 4.007 3.960 0.000 0.000 0.131 18 G C 0.585 175.473 174.900 -0.021 0.000 2.033 18 G CA 0.713 45.805 45.100 -0.013 0.000 0.934 18 G HN 0.516 nan 8.290 nan 0.000 0.285 19 T N 0.295 114.833 114.554 -0.026 0.000 3.460 19 T HA 0.573 4.923 4.350 0.000 0.000 0.304 19 T C 0.885 175.560 174.700 -0.041 0.000 0.991 19 T CA 1.230 63.312 62.100 -0.030 0.000 0.975 19 T CB -0.216 68.638 68.868 -0.024 0.000 1.196 19 T HN 0.997 nan 8.240 nan 0.000 0.490 20 G N 1.224 109.992 108.800 -0.053 0.000 2.543 20 G HA2 0.545 4.505 3.960 0.000 0.000 0.202 20 G HA3 0.545 4.505 3.960 0.000 0.000 0.202 20 G C -0.743 174.094 174.900 -0.105 0.000 1.897 20 G CA -0.237 44.818 45.100 -0.075 0.000 0.726 20 G HN 0.351 nan 8.290 nan 0.000 0.804 21 K N -0.492 119.818 120.400 -0.149 0.000 2.435 21 K HA 0.678 4.998 4.320 0.000 0.000 0.251 21 K C -1.063 175.424 176.600 -0.188 0.000 0.954 21 K CA -0.610 55.551 56.287 -0.210 0.000 0.820 21 K CB 2.177 34.463 32.500 -0.357 0.000 1.292 21 K HN 0.271 nan 8.250 nan 0.000 0.436 22 V N 3.712 123.539 119.914 -0.145 0.000 2.863 22 V HA 0.443 4.563 4.120 0.000 0.000 0.307 22 V C -0.106 176.016 176.094 0.046 0.000 1.061 22 V CA -0.546 61.730 62.300 -0.039 0.000 1.024 22 V CB 1.356 33.176 31.823 -0.006 0.000 1.049 22 V HN 0.863 nan 8.190 nan 0.000 0.471 23 M N 3.657 123.379 119.600 0.204 0.000 2.154 23 M HA 0.750 5.230 4.480 0.000 0.000 0.251 23 M C 0.246 176.736 176.300 0.317 0.000 1.200 23 M CA 1.065 56.629 55.300 0.439 0.000 0.967 23 M CB 0.991 33.746 32.600 0.258 0.000 1.362 23 M HN 0.911 nan 8.290 nan 0.000 0.522 24 A N -1.183 121.766 122.820 0.215 0.000 5.139 24 A HA 0.836 5.156 4.320 0.000 0.000 0.164 24 A C -1.844 175.816 177.584 0.127 0.000 0.803 24 A CA -0.452 51.698 52.037 0.187 0.000 1.038 24 A CB 0.621 19.744 19.000 0.205 0.000 2.123 24 A HN 0.538 nan 8.150 nan 0.000 0.998 25 F N -1.062 118.882 119.950 -0.010 0.000 2.654 25 F HA 0.508 5.035 4.527 0.000 0.000 0.314 25 F C 0.452 176.229 175.800 -0.038 0.000 1.116 25 F CA -0.351 57.626 58.000 -0.038 0.000 1.017 25 F CB 2.474 41.470 39.000 -0.007 0.000 1.285 25 F HN 0.609 nan 8.300 nan 0.000 0.448 26 K N 1.628 122.081 120.400 0.089 0.000 2.141 26 K HA 0.223 4.543 4.320 0.000 0.000 0.202 26 K C 0.082 176.749 176.600 0.112 0.000 1.045 26 K CA 1.307 57.630 56.287 0.059 0.000 0.971 26 K CB 0.117 32.601 32.500 -0.027 0.000 0.795 26 K HN 0.596 nan 8.250 nan 0.000 0.459 27 S N -1.046 114.749 115.700 0.157 0.000 3.396 27 S HA -0.094 4.376 4.470 0.000 0.000 0.762 27 S C 0.452 175.091 174.600 0.065 0.000 0.923 27 S CA 0.312 58.589 58.200 0.129 0.000 1.297 27 S CB -1.172 62.097 63.200 0.116 0.000 1.259 27 S HN 0.616 nan 8.310 nan 0.000 0.527 28 G N 4.114 112.941 108.800 0.045 0.000 3.348 28 G HA2 0.475 4.435 3.960 0.000 0.000 0.180 28 G HA3 0.475 4.435 3.960 0.000 0.000 0.180 28 G C 0.729 175.650 174.900 0.034 0.000 1.915 28 G CA 0.537 45.656 45.100 0.031 0.000 0.937 28 G HN 0.691 nan 8.290 nan 0.000 0.564 29 K N -0.281 120.138 120.400 0.031 0.000 2.556 29 K HA 0.180 4.500 4.320 0.000 0.000 0.201 29 K C 1.232 177.866 176.600 0.056 0.000 1.423 29 K CA 0.369 56.687 56.287 0.051 0.000 1.010 29 K CB 0.308 32.838 32.500 0.050 0.000 1.409 29 K HN 0.748 nan 8.250 nan 0.000 0.538 30 R N 0.500 121.009 120.500 0.015 0.000 3.446 30 R HA -0.335 4.005 4.340 0.000 0.000 0.615 30 R C 0.127 176.459 176.300 0.053 0.000 0.241 30 R CA 1.494 57.578 56.100 -0.026 0.000 1.893 30 R CB -1.530 28.689 30.300 -0.135 0.000 0.853 30 R HN 0.365 nan 8.270 nan 0.000 0.626 31 H N -0.466 118.608 119.070 0.007 0.000 1.452 31 H HA -0.157 4.399 4.556 0.000 0.000 0.090 31 H C 0.015 175.346 175.328 0.004 0.000 0.629 31 H CA 1.665 57.716 56.048 0.005 0.000 1.901 31 H CB -1.481 28.283 29.762 0.003 0.000 2.257 31 H HN 0.808 nan 8.280 nan 0.000 0.961 32 Q N 1.945 121.852 119.800 0.180 0.000 2.237 32 Q HA 0.251 4.591 4.340 0.000 0.000 0.219 32 Q C 0.640 176.672 176.000 0.054 0.000 0.999 32 Q CA 0.095 55.947 55.803 0.081 0.000 0.959 32 Q CB 1.110 29.875 28.738 0.045 0.000 1.173 32 Q HN 0.870 nan 8.270 nan 0.000 0.527 33 N N -1.109 117.611 118.700 0.034 0.000 2.765 33 N HA -0.204 4.536 4.740 0.000 0.000 0.248 33 N C -0.806 174.718 175.510 0.024 0.000 1.063 33 N CA 0.724 53.789 53.050 0.024 0.000 0.862 33 N CB -0.683 37.815 38.487 0.020 0.000 1.145 33 N HN 0.844 nan 8.380 nan 0.000 0.581 34 T N -1.997 112.574 114.554 0.030 0.000 2.933 34 T HA 0.416 4.766 4.350 0.000 0.000 0.263 34 T C 1.095 175.805 174.700 0.016 0.000 0.925 34 T CA 0.182 62.296 62.100 0.024 0.000 1.156 34 T CB 0.869 69.751 68.868 0.024 0.000 0.916 34 T HN 0.316 nan 8.240 nan 0.000 0.601 35 G N 2.844 111.652 108.800 0.013 0.000 3.146 35 G HA2 0.324 4.284 3.960 0.000 0.000 0.238 35 G HA3 0.324 4.284 3.960 0.000 0.000 0.238 35 G C 0.256 175.161 174.900 0.008 0.000 1.022 35 G CA -0.722 44.384 45.100 0.010 0.000 0.880 35 G HN 0.723 nan 8.290 nan 0.000 0.533 36 K N -0.186 120.219 120.400 0.009 0.000 2.307 36 K HA 0.858 5.178 4.320 0.000 0.000 0.239 36 K C 0.042 176.646 176.600 0.007 0.000 1.083 36 K CA -0.907 55.384 56.287 0.007 0.000 0.913 36 K CB 0.217 32.721 32.500 0.008 0.000 1.322 36 K HN 0.037 nan 8.250 nan 0.000 0.514 37 S N -2.135 113.569 115.700 0.006 0.000 3.349 37 S HA 0.253 4.723 4.470 0.000 0.000 0.854 37 S C -0.089 174.513 174.600 0.002 0.000 1.140 37 S CA 0.461 58.664 58.200 0.005 0.000 1.044 37 S CB -0.884 62.319 63.200 0.006 0.000 0.716 37 S HN 1.474 nan 8.310 nan 0.000 0.271 38 G N 0.516 109.317 108.800 0.001 0.000 4.193 38 G HA2 0.542 4.502 3.960 0.000 0.000 0.265 38 G HA3 0.542 4.502 3.960 0.000 0.000 0.265 38 G C -0.586 174.313 174.900 -0.003 0.000 3.257 38 G CA 0.602 45.701 45.100 -0.001 0.000 0.596 38 G HN 0.743 nan 8.290 nan 0.000 0.281 39 D N 0.335 120.732 120.400 -0.004 0.000 2.151 39 D HA -0.054 4.586 4.640 0.000 0.000 0.260 39 D C 1.457 177.750 176.300 -0.011 0.000 1.358 39 D CA 0.184 54.180 54.000 -0.006 0.000 1.309 39 D CB -0.186 40.612 40.800 -0.003 0.000 2.149 39 D HN 0.217 nan 8.370 nan 0.000 0.379 40 E N 0.653 120.847 120.200 -0.009 0.000 2.427 40 E HA -0.025 4.325 4.350 0.000 0.000 0.196 40 E C 1.857 178.447 176.600 -0.017 0.000 1.028 40 E CA 0.193 56.585 56.400 -0.013 0.000 0.864 40 E CB 0.079 29.776 29.700 -0.005 0.000 0.813 40 E HN 0.370 nan 8.360 nan 0.000 0.514 41 I N 0.971 121.533 120.570 -0.013 0.000 2.454 41 I HA -0.173 3.997 4.170 0.000 0.000 0.254 41 I C 1.030 177.135 176.117 -0.020 0.000 1.156 41 I CA 1.194 62.486 61.300 -0.014 0.000 1.433 41 I CB -0.146 37.849 38.000 -0.009 0.000 1.082 41 I HN 0.116 nan 8.210 nan 0.000 0.432 42 R N 0.359 120.845 120.500 -0.023 0.000 2.432 42 R HA 0.274 4.614 4.340 0.000 0.000 0.260 42 R C 0.671 176.945 176.300 -0.043 0.000 0.935 42 R CA 0.328 56.410 56.100 -0.029 0.000 1.080 42 R CB 0.330 30.616 30.300 -0.023 0.000 1.155 42 R HN 0.326 nan 8.270 nan 0.000 0.531 43 G N 1.044 109.817 108.800 -0.046 0.000 4.519 43 G HA2 0.218 4.178 3.960 0.000 0.000 0.336 43 G HA3 0.218 4.178 3.960 0.000 0.000 0.336 43 G C -0.562 174.290 174.900 -0.079 0.000 1.491 43 G CA -0.173 44.888 45.100 -0.066 0.000 1.008 43 G HN -0.136 nan 8.290 nan 0.000 0.515 44 K N 1.003 121.342 120.400 -0.101 0.000 2.553 44 K HA 0.646 4.966 4.320 0.000 0.000 0.250 44 K C 0.046 176.528 176.600 -0.197 0.000 0.953 44 K CA -0.009 56.213 56.287 -0.110 0.000 0.800 44 K CB 1.830 34.306 32.500 -0.041 0.000 1.243 44 K HN 0.580 nan 8.250 nan 0.000 0.435 45 G N 3.856 112.438 108.800 -0.363 0.000 2.201 45 G HA2 -0.054 3.906 3.960 0.000 0.000 0.102 45 G HA3 -0.054 3.906 3.960 0.000 0.000 0.102 45 G C -0.927 173.376 174.900 -0.994 0.000 0.833 45 G CA -0.340 44.403 45.100 -0.594 0.000 1.207 45 G HN 0.449 nan 8.290 nan 0.000 0.435 46 K N 2.171 122.172 120.400 -0.664 0.000 3.101 46 K HA 0.387 4.707 4.320 0.000 0.000 0.229 46 K C 0.734 176.957 176.600 -0.628 0.000 1.232 46 K CA 0.056 55.992 56.287 -0.586 0.000 1.210 46 K CB 0.332 32.609 32.500 -0.372 0.000 1.284 46 K HN 0.801 nan 8.250 nan 0.000 0.448 47 G N 2.122 110.642 108.800 -0.466 0.000 2.230 47 G HA2 0.030 3.990 3.960 0.000 0.000 0.282 47 G HA3 0.030 3.990 3.960 0.000 0.000 0.282 47 G C -0.343 174.441 174.900 -0.194 0.000 0.999 47 G CA -0.329 44.559 45.100 -0.354 0.000 1.326 47 G HN 0.269 nan 8.290 nan 0.000 0.397 48 F N 1.842 121.788 119.950 -0.006 0.000 2.635 48 F HA 0.020 4.547 4.527 0.000 0.000 0.379 48 F C 1.585 177.401 175.800 0.027 0.000 1.094 48 F CA -0.420 57.586 58.000 0.010 0.000 1.300 48 F CB 0.253 39.252 39.000 -0.002 0.000 1.035 48 F HN 0.175 nan 8.300 nan 0.000 0.581 49 V N 2.254 122.302 119.914 0.224 0.000 2.283 49 V HA -0.077 4.043 4.120 0.000 0.000 0.239 49 V C 1.204 177.370 176.094 0.119 0.000 1.035 49 V CA 1.819 64.207 62.300 0.147 0.000 1.018 49 V CB -0.213 31.691 31.823 0.135 0.000 0.658 49 V HN 0.850 nan 8.190 nan 0.000 0.459 50 L N -3.322 117.959 121.223 0.097 0.000 1.240 50 L HA 0.425 4.765 4.340 0.000 0.000 0.056 50 L C 0.696 177.575 176.870 0.014 0.000 1.516 50 L CA 1.270 56.142 54.840 0.053 0.000 1.123 50 L CB -0.294 41.794 42.059 0.050 0.000 2.272 50 L HN 0.152 nan 8.230 nan 0.000 0.440 51 A N -1.016 121.807 122.820 0.006 0.000 2.487 51 A HA 0.305 4.625 4.320 0.000 0.000 0.192 51 A C 0.269 177.803 177.584 -0.084 0.000 1.709 51 A CA 0.023 52.035 52.037 -0.042 0.000 1.105 51 A CB -0.119 18.848 19.000 -0.056 0.000 1.081 51 A HN 0.045 nan 8.150 nan 0.000 0.445 52 K N 1.548 121.923 120.400 -0.042 0.000 2.715 52 K HA 0.487 4.807 4.320 0.000 0.000 0.248 52 K C 0.658 177.191 176.600 -0.112 0.000 1.276 52 K CA 0.719 56.941 56.287 -0.108 0.000 1.209 52 K CB -0.125 32.459 32.500 0.140 0.000 1.509 52 K HN 0.451 nan 8.250 nan 0.000 0.261 53 A N 1.292 124.012 122.820 -0.167 0.000 2.631 53 A HA 0.049 4.369 4.320 0.000 0.000 0.294 53 A C 1.142 178.628 177.584 -0.164 0.000 1.156 53 A CA -0.458 51.528 52.037 -0.085 0.000 0.963 53 A CB 0.046 19.034 19.000 -0.020 0.000 1.202 53 A HN 0.442 nan 8.150 nan 0.000 0.523 54 E N -0.493 119.473 120.200 -0.390 0.000 2.201 54 E HA -0.112 4.238 4.350 0.000 0.000 0.193 54 E C 1.357 177.825 176.600 -0.219 0.000 0.957 54 E CA 0.294 56.468 56.400 -0.377 0.000 0.858 54 E CB -0.627 28.719 29.700 -0.591 0.000 0.816 54 E HN 0.749 nan 8.360 nan 0.000 0.475 55 W N 2.925 124.232 121.300 0.011 0.000 2.329 55 W HA 0.042 4.702 4.660 0.000 0.000 0.324 55 W C 1.459 177.982 176.519 0.006 0.000 1.222 55 W CA 0.445 57.794 57.345 0.007 0.000 1.270 55 W CB -0.537 28.928 29.460 0.008 0.000 1.167 55 W HN -0.014 nan 8.180 nan 0.000 0.467 56 A N 1.087 124.053 122.820 0.244 0.000 2.515 56 A HA 0.339 4.659 4.320 0.000 0.000 0.263 56 A C 0.773 178.401 177.584 0.074 0.000 1.096 56 A CA 0.652 52.771 52.037 0.135 0.000 0.769 56 A CB 0.107 19.182 19.000 0.124 0.000 1.040 56 A HN 0.419 nan 8.150 nan 0.000 0.505 57 R N 0.877 121.412 120.500 0.060 0.000 2.305 57 R HA -0.042 4.298 4.340 0.000 0.000 0.040 57 R C 1.327 177.643 176.300 0.027 0.000 0.818 57 R CA 1.073 57.193 56.100 0.034 0.000 3.145 57 R CB -0.801 29.512 30.300 0.023 0.000 1.118 57 R HN 0.806 nan 8.270 nan 0.000 0.538 58 M N 0.720 120.341 119.600 0.034 0.000 2.686 58 M HA 0.242 4.722 4.480 0.000 0.000 0.246 58 M C 0.638 176.929 176.300 -0.014 0.000 1.096 58 M CA 1.323 56.631 55.300 0.013 0.000 1.076 58 M CB 0.220 32.835 32.600 0.025 0.000 1.504 58 M HN -0.117 nan 8.290 nan 0.000 0.524 59 K N 0.519 120.918 120.400 -0.001 0.000 2.186 59 K HA 0.324 4.644 4.320 0.000 0.000 0.202 59 K C 0.050 176.624 176.600 -0.042 0.000 1.052 59 K CA 0.462 56.734 56.287 -0.024 0.000 0.965 59 K CB 0.143 32.653 32.500 0.016 0.000 0.746 59 K HN 0.425 nan 8.250 nan 0.000 0.457 60 L N -0.829 120.392 121.223 -0.004 0.000 2.940 60 L HA 0.285 4.625 4.340 0.000 0.000 0.247 60 L C -1.536 175.351 176.870 0.028 0.000 0.970 60 L CA 0.002 54.852 54.840 0.017 0.000 1.003 60 L CB 1.843 43.937 42.059 0.058 0.000 1.552 60 L HN 0.080 nan 8.230 nan 0.000 0.432 61 M N 5.973 125.591 119.600 0.030 0.000 5.965 61 M HA 0.355 4.835 4.480 0.000 0.000 0.700 61 M C -2.415 173.900 176.300 0.026 0.000 2.500 61 M CA 0.090 55.406 55.300 0.026 0.000 0.162 61 M CB 0.161 32.771 32.600 0.018 0.000 1.638 61 M HN 0.509 nan 8.290 nan 0.000 0.745 62 L N 1.064 122.308 121.223 0.035 0.000 2.666 62 L HA 0.475 4.815 4.340 0.000 0.000 0.259 62 L C -2.234 174.661 176.870 0.041 0.000 0.919 62 L CA -0.966 53.894 54.840 0.033 0.000 0.927 62 L CB 2.239 44.318 42.059 0.032 0.000 1.423 62 L HN 0.174 nan 8.230 nan 0.000 0.426 63 P HA -0.192 nan 4.420 nan 0.000 0.105 63 P C -0.627 176.697 177.300 0.040 0.000 0.856 63 P CA 0.750 63.869 63.100 0.031 0.000 1.007 63 P CB -0.300 31.417 31.700 0.028 0.000 1.630 64 R N 0.000 120.523 120.500 0.038 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.126 56.100 0.044 0.000 0.921 64 R CB 0.000 30.325 30.300 0.041 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535