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 2opa_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYVTVKMLEG RTDEQKRNLV EKVTEAVKET TGASEEKIVV FIEEMRKDHY DATA SEQUENCE AVAGKRLSDM E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.075 177.300 -0.375 0.000 1.155 1 P CA 0.000 62.998 63.100 -0.170 0.000 0.800 1 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 2 Y N 0.327 120.655 120.300 0.046 0.000 2.342 2 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 2 Y C 0.171 176.135 175.900 0.106 0.000 0.965 2 Y CA -0.839 57.316 58.100 0.092 0.000 1.159 2 Y CB 1.665 40.257 38.460 0.220 0.000 1.157 2 Y HN 0.007 nan 8.280 nan 0.000 0.486 3 V N 3.614 123.612 119.914 0.140 0.000 2.384 3 V HA 0.405 4.526 4.120 0.001 0.000 0.287 3 V C -0.158 176.064 176.094 0.213 0.000 1.020 3 V CA -0.654 61.722 62.300 0.127 0.000 0.850 3 V CB 1.630 33.468 31.823 0.026 0.000 0.987 3 V HN 0.771 nan 8.190 nan 0.000 0.436 4 T N 4.697 119.384 114.554 0.222 0.000 2.770 4 T HA 0.498 4.849 4.350 0.001 0.000 0.283 4 T C -0.297 174.472 174.700 0.115 0.000 0.988 4 T CA -0.323 61.913 62.100 0.226 0.000 0.957 4 T CB 1.408 70.379 68.868 0.171 0.000 0.930 4 T HN 0.335 nan 8.240 nan 0.000 0.443 5 V N 4.640 124.611 119.914 0.096 0.000 2.328 5 V HA 0.417 4.537 4.120 0.001 0.000 0.278 5 V C 0.238 176.348 176.094 0.027 0.000 1.021 5 V CA -0.816 61.512 62.300 0.046 0.000 0.838 5 V CB 1.173 33.014 31.823 0.031 0.000 0.999 5 V HN 0.703 nan 8.190 nan 0.000 0.447 6 K N 7.419 127.818 120.400 -0.001 0.000 2.263 6 K HA 0.781 5.102 4.320 0.001 0.000 0.272 6 K C -0.559 175.995 176.600 -0.077 0.000 1.033 6 K CA -0.470 55.796 56.287 -0.035 0.000 0.884 6 K CB 0.884 33.358 32.500 -0.044 0.000 1.107 6 K HN 0.850 nan 8.250 nan 0.000 0.460 7 M N 2.365 121.916 119.600 -0.081 0.000 2.622 7 M HA 0.405 4.885 4.480 0.001 0.000 0.276 7 M C -1.270 174.965 176.300 -0.108 0.000 1.265 7 M CA -1.164 54.074 55.300 -0.104 0.000 0.850 7 M CB 1.213 33.780 32.600 -0.055 0.000 1.720 7 M HN 0.262 nan 8.290 nan 0.000 0.465 8 L N 1.641 122.798 121.223 -0.111 0.000 2.467 8 L HA 0.219 4.559 4.340 0.001 0.000 0.270 8 L C 0.525 177.373 176.870 -0.036 0.000 1.205 8 L CA -0.037 54.758 54.840 -0.074 0.000 0.828 8 L CB 0.371 42.407 42.059 -0.039 0.000 1.101 8 L HN 0.713 nan 8.230 nan 0.000 0.479 9 E N 0.686 120.871 120.200 -0.025 0.000 2.422 9 E HA 0.224 4.575 4.350 0.001 0.000 0.260 9 E C 0.750 177.344 176.600 -0.010 0.000 1.108 9 E CA 0.739 57.129 56.400 -0.016 0.000 0.943 9 E CB 0.449 30.139 29.700 -0.016 0.000 0.961 9 E HN 0.839 nan 8.360 nan 0.000 0.443 10 G N 1.273 110.069 108.800 -0.007 0.000 2.367 10 G HA2 -0.165 3.796 3.960 0.001 0.000 0.181 10 G HA3 -0.165 3.796 3.960 0.001 0.000 0.181 10 G C 0.043 174.942 174.900 -0.003 0.000 1.000 10 G CA -0.606 44.492 45.100 -0.003 0.000 0.693 10 G HN 0.312 nan 8.290 nan 0.000 0.480 11 R N 1.886 122.384 120.500 -0.004 0.000 2.459 11 R HA 0.613 4.954 4.340 0.001 0.000 0.281 11 R C 1.084 177.383 176.300 -0.002 0.000 1.050 11 R CA 0.550 56.648 56.100 -0.003 0.000 1.055 11 R CB 0.741 31.039 30.300 -0.004 0.000 1.045 11 R HN 0.370 nan 8.270 nan 0.000 0.495 12 T N -2.187 112.366 114.554 -0.002 0.000 2.828 12 T HA 0.050 4.401 4.350 0.001 0.000 0.290 12 T C 0.858 175.557 174.700 -0.001 0.000 1.019 12 T CA -0.622 61.477 62.100 -0.001 0.000 1.031 12 T CB 0.943 69.810 68.868 -0.001 0.000 1.001 12 T HN 0.574 nan 8.240 nan 0.000 0.531 13 D N 0.065 120.465 120.400 -0.001 0.000 2.178 13 D HA -0.092 4.548 4.640 0.001 0.000 0.201 13 D C 1.809 178.107 176.300 -0.002 0.000 0.980 13 D CA 1.132 55.131 54.000 -0.001 0.000 0.842 13 D CB -0.018 40.782 40.800 -0.000 0.000 0.948 13 D HN 0.698 nan 8.370 nan 0.000 0.472 14 E N -0.025 120.173 120.200 -0.003 0.000 2.072 14 E HA -0.128 4.223 4.350 0.001 0.000 0.191 14 E C 2.155 178.752 176.600 -0.004 0.000 0.985 14 E CA 0.838 57.236 56.400 -0.004 0.000 0.801 14 E CB -0.151 29.547 29.700 -0.003 0.000 0.750 14 E HN 0.429 nan 8.360 nan 0.000 0.452 15 Q N 0.297 120.095 119.800 -0.004 0.000 2.124 15 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 15 Q C 1.919 177.917 176.000 -0.005 0.000 0.977 15 Q CA 1.166 56.967 55.803 -0.004 0.000 0.850 15 Q CB -0.044 28.692 28.738 -0.003 0.000 0.901 15 Q HN 0.179 nan 8.270 nan 0.000 0.429 16 K N 0.348 120.745 120.400 -0.004 0.000 2.057 16 K HA -0.142 4.178 4.320 0.001 0.000 0.206 16 K C 2.122 178.718 176.600 -0.007 0.000 1.050 16 K CA 0.927 57.212 56.287 -0.004 0.000 0.935 16 K CB -0.122 32.378 32.500 -0.001 0.000 0.715 16 K HN 0.069 nan 8.250 nan 0.000 0.439 17 R N 1.177 121.672 120.500 -0.008 0.000 2.081 17 R HA -0.114 4.227 4.340 0.001 0.000 0.235 17 R C 1.734 178.025 176.300 -0.014 0.000 1.131 17 R CA 1.544 57.637 56.100 -0.012 0.000 0.960 17 R CB -0.055 30.239 30.300 -0.010 0.000 0.856 17 R HN 0.174 nan 8.270 nan 0.000 0.436 18 N N 1.109 119.802 118.700 -0.011 0.000 2.142 18 N HA -0.184 4.556 4.740 0.001 0.000 0.186 18 N C 1.776 177.278 175.510 -0.013 0.000 1.023 18 N CA 1.046 54.090 53.050 -0.012 0.000 0.852 18 N CB -0.431 38.050 38.487 -0.009 0.000 0.998 18 N HN 0.189 nan 8.380 nan 0.000 0.424 19 L N 1.254 122.470 121.223 -0.011 0.000 1.990 19 L HA -0.130 4.210 4.340 0.001 0.000 0.213 19 L C 2.060 178.920 176.870 -0.018 0.000 1.072 19 L CA 1.442 56.275 54.840 -0.011 0.000 0.755 19 L CB -0.716 41.339 42.059 -0.008 0.000 0.889 19 L HN -0.100 nan 8.230 nan 0.000 0.432 20 V N 0.265 120.165 119.914 -0.022 0.000 2.287 20 V HA -0.306 3.815 4.120 0.001 0.000 0.248 20 V C 3.048 179.120 176.094 -0.037 0.000 1.053 20 V CA 2.305 64.585 62.300 -0.034 0.000 1.027 20 V CB -1.471 30.329 31.823 -0.039 0.000 0.646 20 V HN 0.721 nan 8.190 nan 0.000 0.447 21 E N 0.204 120.386 120.200 -0.030 0.000 2.023 21 E HA -0.339 4.011 4.350 0.001 0.000 0.196 21 E C 2.068 178.652 176.600 -0.027 0.000 1.003 21 E CA 1.959 58.342 56.400 -0.029 0.000 0.809 21 E CB -0.661 29.026 29.700 -0.023 0.000 0.755 21 E HN 0.554 nan 8.360 nan 0.000 0.449 22 K N -0.096 120.291 120.400 -0.021 0.000 2.032 22 K HA -0.036 4.284 4.320 0.001 0.000 0.209 22 K C 2.212 178.800 176.600 -0.020 0.000 1.048 22 K CA 1.191 57.467 56.287 -0.018 0.000 0.927 22 K CB -0.765 31.727 32.500 -0.013 0.000 0.712 22 K HN 0.286 nan 8.250 nan 0.000 0.441 23 V N 0.634 120.535 119.914 -0.022 0.000 2.343 23 V HA -0.266 3.854 4.120 0.001 0.000 0.247 23 V C 1.939 178.013 176.094 -0.033 0.000 1.051 23 V CA 2.263 64.549 62.300 -0.023 0.000 1.036 23 V CB -0.665 31.145 31.823 -0.021 0.000 0.654 23 V HN 0.403 nan 8.190 nan 0.000 0.451 24 T N -0.488 114.040 114.554 -0.043 0.000 2.746 24 T HA -0.228 4.122 4.350 0.001 0.000 0.267 24 T C 1.920 176.593 174.700 -0.044 0.000 1.039 24 T CA 1.833 63.899 62.100 -0.055 0.000 1.142 24 T CB -0.198 68.632 68.868 -0.064 0.000 0.866 24 T HN 0.512 nan 8.240 nan 0.000 0.444 25 E N 1.505 121.684 120.200 -0.035 0.000 2.072 25 E HA 0.020 4.371 4.350 0.001 0.000 0.191 25 E C 2.219 178.805 176.600 -0.024 0.000 0.985 25 E CA 1.278 57.661 56.400 -0.028 0.000 0.801 25 E CB -0.586 29.100 29.700 -0.023 0.000 0.750 25 E HN 0.415 nan 8.360 nan 0.000 0.452 26 A N 0.076 122.883 122.820 -0.021 0.000 1.902 26 A HA -0.139 4.182 4.320 0.001 0.000 0.217 26 A C 2.492 180.065 177.584 -0.018 0.000 1.181 26 A CA 1.689 53.717 52.037 -0.016 0.000 0.623 26 A CB -0.756 18.237 19.000 -0.012 0.000 0.818 26 A HN 0.205 nan 8.150 nan 0.000 0.443 27 V N 0.248 120.148 119.914 -0.024 0.000 2.358 27 V HA -0.248 3.873 4.120 0.001 0.000 0.246 27 V C 2.538 178.614 176.094 -0.028 0.000 1.047 27 V CA 2.303 64.588 62.300 -0.026 0.000 1.035 27 V CB -0.630 31.170 31.823 -0.038 0.000 0.658 27 V HN 0.708 nan 8.190 nan 0.000 0.452 28 K N 0.840 121.220 120.400 -0.034 0.000 2.063 28 K HA -0.249 4.072 4.320 0.001 0.000 0.208 28 K C 2.066 178.652 176.600 -0.023 0.000 1.048 28 K CA 2.081 58.349 56.287 -0.032 0.000 0.928 28 K CB -0.155 32.325 32.500 -0.035 0.000 0.713 28 K HN 0.757 nan 8.250 nan 0.000 0.442 29 E N -0.437 119.751 120.200 -0.019 0.000 2.502 29 E HA -0.061 4.289 4.350 0.001 0.000 0.194 29 E C 0.933 177.527 176.600 -0.011 0.000 1.062 29 E CA 1.188 57.579 56.400 -0.014 0.000 0.867 29 E CB 0.245 29.938 29.700 -0.013 0.000 0.888 29 E HN 0.382 nan 8.360 nan 0.000 0.510 30 T N -2.683 111.864 114.554 -0.011 0.000 2.975 30 T HA 0.049 4.400 4.350 0.001 0.000 0.257 30 T C 1.728 176.424 174.700 -0.006 0.000 1.003 30 T CA 0.537 62.633 62.100 -0.007 0.000 0.932 30 T CB 0.464 69.329 68.868 -0.005 0.000 1.087 30 T HN 0.177 nan 8.240 nan 0.000 0.512 31 T N -2.382 112.166 114.554 -0.010 0.000 3.003 31 T HA 0.489 4.839 4.350 0.001 0.000 0.261 31 T C 1.848 176.542 174.700 -0.010 0.000 1.003 31 T CA 0.635 62.730 62.100 -0.008 0.000 0.917 31 T CB -0.087 68.775 68.868 -0.009 0.000 1.084 31 T HN 0.927 nan 8.240 nan 0.000 0.522 32 G N 1.670 110.462 108.800 -0.013 0.000 2.153 32 G HA2 -0.052 3.909 3.960 0.001 0.000 0.252 32 G HA3 -0.052 3.909 3.960 0.001 0.000 0.252 32 G C 0.298 175.188 174.900 -0.017 0.000 0.994 32 G CA 0.009 45.102 45.100 -0.013 0.000 0.698 32 G HN 1.268 nan 8.290 nan 0.000 0.521 33 A N -0.081 122.725 122.820 -0.024 0.000 2.363 33 A HA 0.755 5.076 4.320 0.001 0.000 0.270 33 A C 0.891 178.452 177.584 -0.039 0.000 1.121 33 A CA 0.919 52.936 52.037 -0.033 0.000 0.800 33 A CB 0.800 19.772 19.000 -0.046 0.000 1.052 33 A HN 1.530 nan 8.150 nan 0.000 0.493 34 S N 0.354 116.030 115.700 -0.039 0.000 2.572 34 S HA 0.041 4.511 4.470 0.001 0.000 0.279 34 S C 1.239 175.807 174.600 -0.053 0.000 1.341 34 S CA 0.132 58.308 58.200 -0.039 0.000 1.043 34 S CB 0.499 63.679 63.200 -0.033 0.000 0.887 34 S HN 0.820 nan 8.310 nan 0.000 0.516 35 E N 1.505 121.676 120.200 -0.049 0.000 2.070 35 E HA -0.198 4.152 4.350 0.001 0.000 0.197 35 E C 1.647 178.205 176.600 -0.070 0.000 1.004 35 E CA 1.549 57.915 56.400 -0.057 0.000 0.805 35 E CB -0.094 29.579 29.700 -0.045 0.000 0.744 35 E HN 0.821 nan 8.360 nan 0.000 0.451 36 E N 0.437 120.601 120.200 -0.060 0.000 2.516 36 E HA -0.150 4.200 4.350 0.001 0.000 0.199 36 E C 0.910 177.460 176.600 -0.084 0.000 1.069 36 E CA 0.632 56.994 56.400 -0.064 0.000 0.876 36 E CB 0.160 29.834 29.700 -0.044 0.000 0.843 36 E HN 0.113 nan 8.360 nan 0.000 0.530 37 K N 0.592 120.931 120.400 -0.101 0.000 2.353 37 K HA 0.308 4.628 4.320 0.001 0.000 0.195 37 K C 0.572 177.032 176.600 -0.232 0.000 1.031 37 K CA -0.141 56.064 56.287 -0.138 0.000 1.079 37 K CB 0.866 33.306 32.500 -0.099 0.000 0.857 37 K HN 0.212 nan 8.250 nan 0.000 0.535 38 I N 2.130 122.579 120.570 -0.202 0.000 2.304 38 I HA 0.124 4.295 4.170 0.001 0.000 0.291 38 I C -0.255 175.694 176.117 -0.280 0.000 1.018 38 I CA -0.709 60.447 61.300 -0.239 0.000 1.260 38 I CB 1.319 39.227 38.000 -0.154 0.000 1.390 38 I HN -0.372 nan 8.210 nan 0.000 0.475 39 V N 7.464 127.133 119.914 -0.408 0.000 2.513 39 V HA 0.465 4.585 4.120 0.001 0.000 0.299 39 V C -0.036 175.798 176.094 -0.434 0.000 1.035 39 V CA -0.648 61.387 62.300 -0.442 0.000 0.889 39 V CB 2.294 33.800 31.823 -0.527 0.000 0.988 39 V HN 0.393 nan 8.190 nan 0.000 0.440 40 V N 4.900 124.541 119.914 -0.454 0.000 2.588 40 V HA 0.566 4.686 4.120 0.001 0.000 0.304 40 V C -0.909 174.939 176.094 -0.411 0.000 1.042 40 V CA -0.551 61.553 62.300 -0.326 0.000 0.877 40 V CB 1.675 33.406 31.823 -0.153 0.000 0.996 40 V HN 0.681 nan 8.190 nan 0.000 0.425 41 F N 4.319 124.290 119.950 0.035 0.000 2.495 41 F HA 0.654 5.181 4.527 0.001 0.000 0.327 41 F C 0.081 175.890 175.800 0.016 0.000 1.103 41 F CA -0.637 57.382 58.000 0.031 0.000 0.949 41 F CB 1.708 40.734 39.000 0.043 0.000 1.142 41 F HN 0.219 nan 8.300 nan 0.000 0.457 42 I N 2.605 123.287 120.570 0.186 0.000 2.378 42 I HA 0.303 4.473 4.170 0.001 0.000 0.291 42 I C -0.730 175.440 176.117 0.088 0.000 0.992 42 I CA -0.444 60.917 61.300 0.101 0.000 1.154 42 I CB 1.662 39.695 38.000 0.055 0.000 1.315 42 I HN 0.617 nan 8.210 nan 0.000 0.448 43 E N 5.893 126.127 120.200 0.056 0.000 2.185 43 E HA 0.318 4.668 4.350 0.001 0.000 0.261 43 E C -1.088 175.513 176.600 0.002 0.000 0.879 43 E CA -0.583 55.834 56.400 0.028 0.000 0.756 43 E CB 1.867 31.576 29.700 0.014 0.000 1.152 43 E HN 0.490 nan 8.360 nan 0.000 0.416 44 E N 3.172 123.373 120.200 0.002 0.000 2.249 44 E HA 0.324 4.675 4.350 0.001 0.000 0.280 44 E C -0.468 176.123 176.600 -0.015 0.000 1.016 44 E CA -0.222 56.171 56.400 -0.012 0.000 0.830 44 E CB 1.312 31.009 29.700 -0.005 0.000 1.081 44 E HN 0.287 nan 8.360 nan 0.000 0.395 45 M N 2.205 121.780 119.600 -0.041 0.000 2.472 45 M HA 0.407 4.887 4.480 0.001 0.000 0.331 45 M C -0.095 176.196 176.300 -0.016 0.000 1.170 45 M CA -0.557 54.725 55.300 -0.029 0.000 1.009 45 M CB 1.788 34.317 32.600 -0.119 0.000 1.672 45 M HN 0.189 nan 8.290 nan 0.000 0.453 46 R N 0.980 121.482 120.500 0.004 0.000 2.428 46 R HA 0.284 4.624 4.340 0.001 0.000 0.294 46 R C 0.616 176.926 176.300 0.017 0.000 1.000 46 R CA -0.523 55.544 56.100 -0.056 0.000 0.960 46 R CB 1.316 31.470 30.300 -0.243 0.000 1.076 46 R HN 0.627 nan 8.270 nan 0.000 0.475 47 K N 1.064 121.478 120.400 0.023 0.000 2.152 47 K HA -0.164 4.157 4.320 0.001 0.000 0.206 47 K C 0.810 177.457 176.600 0.079 0.000 1.048 47 K CA 1.699 58.038 56.287 0.086 0.000 0.933 47 K CB 0.060 32.592 32.500 0.053 0.000 0.721 47 K HN 0.618 nan 8.250 nan 0.000 0.447 48 D N -1.006 119.396 120.400 0.003 0.000 2.336 48 D HA -0.092 4.549 4.640 0.001 0.000 0.229 48 D C 0.563 176.980 176.300 0.195 0.000 1.061 48 D CA 0.720 54.741 54.000 0.035 0.000 0.875 48 D CB -0.315 40.467 40.800 -0.030 0.000 0.904 48 D HN 0.394 nan 8.370 nan 0.000 0.525 49 H N -1.850 117.270 119.070 0.083 0.000 2.785 49 H HA 0.134 4.690 4.556 0.001 0.000 0.268 49 H C -0.954 174.474 175.328 0.166 0.000 1.153 49 H CA -0.554 55.547 56.048 0.088 0.000 1.111 49 H CB 0.714 30.514 29.762 0.064 0.000 1.633 49 H HN 0.013 nan 8.280 nan 0.000 0.576 50 Y N 1.625 121.993 120.300 0.113 0.000 2.386 50 Y HA 0.614 5.165 4.550 0.001 0.000 0.334 50 Y C -1.642 174.283 175.900 0.042 0.000 1.002 50 Y CA -1.257 56.881 58.100 0.063 0.000 1.068 50 Y CB 1.056 39.546 38.460 0.049 0.000 1.203 50 Y HN 0.075 nan 8.280 nan 0.000 0.443 51 A N 4.556 127.161 122.820 -0.358 0.000 2.498 51 A HA 0.911 5.231 4.320 0.001 0.000 0.298 51 A C -1.996 175.320 177.584 -0.447 0.000 1.075 51 A CA -0.711 51.106 52.037 -0.366 0.000 0.714 51 A CB 1.683 20.601 19.000 -0.137 0.000 1.299 51 A HN 0.587 nan 8.150 nan 0.000 0.407 52 V N 0.427 120.145 119.914 -0.325 0.000 2.760 52 V HA 0.638 4.758 4.120 0.001 0.000 0.309 52 V C 0.731 176.751 176.094 -0.122 0.000 1.077 52 V CA 0.292 62.461 62.300 -0.219 0.000 0.910 52 V CB 1.191 32.886 31.823 -0.214 0.000 1.008 52 V HN 2.562 nan 8.190 nan 0.000 0.424 53 A N 3.259 126.032 122.820 -0.078 0.000 2.822 53 A HA 0.060 4.380 4.320 0.001 0.000 0.287 53 A C 1.767 179.322 177.584 -0.048 0.000 1.479 53 A CA 1.474 53.480 52.037 -0.051 0.000 0.779 53 A CB -1.587 17.387 19.000 -0.043 0.000 1.022 53 A HN 2.841 nan 8.150 nan 0.000 0.532 54 G N -3.622 105.146 108.800 -0.054 0.000 2.184 54 G HA2 0.311 4.272 3.960 0.001 0.000 0.264 54 G HA3 0.311 4.272 3.960 0.001 0.000 0.264 54 G C 0.413 175.285 174.900 -0.045 0.000 0.975 54 G CA 1.875 46.950 45.100 -0.042 0.000 0.642 54 G HN 2.602 nan 8.290 nan 0.000 0.536 55 K N 0.702 121.064 120.400 -0.063 0.000 2.413 55 K HA 0.789 5.109 4.320 0.001 0.000 0.257 55 K C 0.393 176.943 176.600 -0.082 0.000 0.946 55 K CA -0.505 55.747 56.287 -0.057 0.000 0.823 55 K CB 0.715 33.186 32.500 -0.048 0.000 1.109 55 K HN 0.585 nan 8.250 nan 0.000 0.427 56 R N 1.715 122.182 120.500 -0.055 0.000 2.590 56 R HA 0.148 4.489 4.340 0.001 0.000 0.274 56 R C 0.748 177.021 176.300 -0.044 0.000 1.061 56 R CA -0.591 55.480 56.100 -0.049 0.000 1.081 56 R CB 0.425 30.728 30.300 0.005 0.000 0.984 56 R HN 0.577 nan 8.270 nan 0.000 0.448 57 L N 1.996 123.193 121.223 -0.042 0.000 2.187 57 L HA -0.206 4.135 4.340 0.001 0.000 0.213 57 L C 2.365 179.245 176.870 0.016 0.000 1.100 57 L CA 1.863 56.702 54.840 -0.002 0.000 0.765 57 L CB -0.567 41.536 42.059 0.073 0.000 0.904 57 L HN 0.769 nan 8.230 nan 0.000 0.437 58 S N -2.210 113.503 115.700 0.021 0.000 2.515 58 S HA -0.085 4.385 4.470 0.001 0.000 0.231 58 S C 1.216 175.819 174.600 0.006 0.000 0.987 58 S CA 0.888 59.096 58.200 0.014 0.000 0.936 58 S CB -0.259 62.949 63.200 0.012 0.000 0.766 58 S HN 0.391 nan 8.310 nan 0.000 0.528 59 D N 0.650 121.051 120.400 0.001 0.000 2.363 59 D HA 0.387 5.027 4.640 0.001 0.000 0.214 59 D C 0.165 176.462 176.300 -0.006 0.000 1.093 59 D CA 0.197 54.196 54.000 -0.002 0.000 0.837 59 D CB 0.229 41.026 40.800 -0.005 0.000 0.948 59 D HN 0.468 nan 8.370 nan 0.000 0.507 60 M N 0.326 119.923 119.600 -0.005 0.000 2.762 60 M HA 0.412 4.893 4.480 0.001 0.000 0.306 60 M C 0.930 177.230 176.300 -0.000 0.000 1.223 60 M CA -0.688 54.608 55.300 -0.006 0.000 0.896 60 M CB 1.297 33.890 32.600 -0.011 0.000 1.684 60 M HN -0.133 nan 8.290 nan 0.000 0.491 61 E N 0.000 120.200 120.200 0.000 0.000 2.725 61 E HA 0.000 4.351 4.350 0.001 0.000 0.291 61 E CA 0.000 56.402 56.400 0.003 0.000 0.976 61 E CB 0.000 29.701 29.700 0.002 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440