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 3egr_1_A DATA FIRST_RESID 3 DATA SEQUENCE QKEWPLWEVF VRSKQGLEHK HCGSLHATDA QQALHXARDV YTRRQEGVSI DATA SEQUENCE WVVPSTAITA SAP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.082 176.000 0.136 0.000 1.003 3 Q CA 0.000 55.865 55.803 0.104 0.000 1.022 3 Q CB 0.000 28.791 28.738 0.087 0.000 1.108 4 K N 1.645 122.154 120.400 0.183 0.000 2.230 4 K HA 0.185 4.505 4.320 0.000 0.000 0.253 4 K C -0.019 176.725 176.600 0.240 0.000 1.008 4 K CA -0.279 56.098 56.287 0.150 0.000 0.910 4 K CB 0.554 33.087 32.500 0.055 0.000 0.994 4 K HN 0.450 nan 8.250 nan 0.000 0.495 5 E N 0.665 120.948 120.200 0.138 0.000 2.301 5 E HA 0.086 4.436 4.350 0.000 0.000 0.275 5 E C -0.730 175.974 176.600 0.173 0.000 1.030 5 E CA 0.006 56.523 56.400 0.194 0.000 0.852 5 E CB 0.726 30.494 29.700 0.113 0.000 1.060 5 E HN 0.429 nan 8.360 nan 0.000 0.401 6 W N 3.883 125.264 121.300 0.135 0.000 1.950 6 W HA 0.238 4.898 4.660 0.000 0.000 0.289 6 W C -1.985 174.715 176.519 0.302 0.000 0.883 6 W CA -1.574 55.900 57.345 0.215 0.000 2.031 6 W CB 0.557 30.113 29.460 0.160 0.000 2.266 6 W HN 0.318 nan 8.180 nan 0.000 0.400 7 P HA 0.074 nan 4.420 nan 0.000 0.273 7 P C -0.430 177.000 177.300 0.217 0.000 1.250 7 P CA -0.300 62.935 63.100 0.226 0.000 0.793 7 P CB 1.472 33.149 31.700 -0.037 0.000 1.011 8 L N 1.190 122.391 121.223 -0.036 0.000 2.326 8 L HA 0.389 4.730 4.340 0.000 0.000 0.278 8 L C -0.983 175.698 176.870 -0.314 0.000 1.092 8 L CA 0.148 54.865 54.840 -0.205 0.000 0.810 8 L CB -0.012 41.928 42.059 -0.199 0.000 1.153 8 L HN 0.293 nan 8.230 nan 0.000 0.439 9 W N 3.567 124.833 121.300 -0.055 0.000 2.819 9 W HA 0.523 5.184 4.660 0.002 0.000 0.337 9 W C -0.472 176.062 176.519 0.024 0.000 1.077 9 W CA -0.640 56.718 57.345 0.020 0.000 1.226 9 W CB 1.257 30.750 29.460 0.055 0.000 1.419 9 W HN 0.315 nan 8.180 nan 0.000 0.502 10 E N 1.694 122.044 120.200 0.251 0.000 2.231 10 E HA 0.496 4.846 4.350 0.000 0.000 0.277 10 E C -0.845 175.825 176.600 0.117 0.000 0.999 10 E CA -0.854 55.628 56.400 0.137 0.000 0.827 10 E CB 2.058 31.783 29.700 0.041 0.000 1.101 10 E HN 0.161 nan 8.360 nan 0.000 0.393 11 V N 3.814 123.655 119.914 -0.122 0.000 2.448 11 V HA 0.432 4.552 4.120 0.000 0.000 0.295 11 V C -0.733 175.140 176.094 -0.369 0.000 1.025 11 V CA -0.674 61.562 62.300 -0.107 0.000 0.859 11 V CB 0.541 32.259 31.823 -0.175 0.000 0.988 11 V HN 0.442 nan 8.190 nan 0.000 0.431 12 F N 3.330 123.375 119.950 0.157 0.000 2.507 12 F HA 0.753 5.280 4.527 -0.000 0.000 0.325 12 F C -0.111 175.744 175.800 0.091 0.000 1.116 12 F CA -0.928 57.150 58.000 0.128 0.000 0.930 12 F CB 2.079 41.201 39.000 0.203 0.000 1.146 12 F HN 0.159 nan 8.300 nan 0.000 0.447 13 V N 3.050 123.044 119.914 0.133 0.000 2.735 13 V HA 0.568 4.688 4.120 0.000 0.000 0.310 13 V C -0.666 175.309 176.094 -0.199 0.000 1.061 13 V CA -0.993 61.308 62.300 0.002 0.000 0.913 13 V CB 2.288 34.084 31.823 -0.044 0.000 1.005 13 V HN 0.731 nan 8.190 nan 0.000 0.428 14 R N 2.618 122.842 120.500 -0.459 0.000 2.360 14 R HA 0.541 4.882 4.340 0.000 0.000 0.318 14 R C 0.273 176.395 176.300 -0.298 0.000 0.950 14 R CA -0.209 55.563 56.100 -0.547 0.000 0.837 14 R CB 1.541 31.209 30.300 -1.053 0.000 1.165 14 R HN 0.947 nan 8.270 nan 0.000 0.458 15 S N 1.870 117.456 115.700 -0.189 0.000 2.617 15 S HA -0.012 4.458 4.470 0.000 0.000 0.259 15 S C 1.335 175.871 174.600 -0.106 0.000 1.301 15 S CA -0.370 57.760 58.200 -0.116 0.000 0.984 15 S CB 1.627 64.777 63.200 -0.083 0.000 0.954 15 S HN 0.564 nan 8.310 nan 0.000 0.572 16 K N 0.486 120.845 120.400 -0.069 0.000 1.987 16 K HA -0.139 4.181 4.320 0.000 0.000 0.216 16 K C 2.449 179.016 176.600 -0.055 0.000 1.051 16 K CA 2.182 58.437 56.287 -0.054 0.000 0.942 16 K CB -1.568 30.911 32.500 -0.035 0.000 0.722 16 K HN 0.706 nan 8.250 nan 0.000 0.444 17 Q N -0.538 119.233 119.800 -0.049 0.000 2.444 17 Q HA 0.271 4.611 4.340 0.000 0.000 0.206 17 Q C 1.092 177.059 176.000 -0.056 0.000 0.948 17 Q CA 0.365 56.142 55.803 -0.044 0.000 0.946 17 Q CB -0.125 28.593 28.738 -0.033 0.000 1.027 17 Q HN 0.728 nan 8.270 nan 0.000 0.513 18 G N -0.454 108.298 108.800 -0.080 0.000 2.483 18 G HA2 0.375 4.335 3.960 0.000 0.000 0.248 18 G HA3 0.375 4.335 3.960 0.000 0.000 0.248 18 G C 0.512 175.346 174.900 -0.109 0.000 1.248 18 G CA -0.422 44.620 45.100 -0.098 0.000 0.838 18 G HN 0.388 nan 8.290 nan 0.000 0.566 19 L N 0.203 121.370 121.223 -0.092 0.000 2.221 19 L HA 0.251 4.591 4.340 0.000 0.000 0.202 19 L C 1.354 178.165 176.870 -0.098 0.000 1.074 19 L CA 0.645 55.439 54.840 -0.076 0.000 0.795 19 L CB -0.095 41.937 42.059 -0.045 0.000 0.960 19 L HN 0.655 nan 8.230 nan 0.000 0.458 20 E N -1.045 119.085 120.200 -0.117 0.000 2.392 20 E HA 0.230 4.580 4.350 0.000 0.000 0.269 20 E C -1.216 175.258 176.600 -0.210 0.000 0.924 20 E CA -0.777 55.550 56.400 -0.122 0.000 0.784 20 E CB 1.109 30.787 29.700 -0.038 0.000 1.292 20 E HN 0.049 nan 8.360 nan 0.000 0.447 21 H N 0.668 119.579 119.070 -0.266 0.000 2.767 21 H HA 0.298 4.854 4.556 -0.000 0.000 0.316 21 H C -0.453 174.849 175.328 -0.045 0.000 1.059 21 H CA 0.234 56.117 56.048 -0.277 0.000 1.461 21 H CB 0.761 30.137 29.762 -0.645 0.000 1.475 21 H HN 0.118 nan 8.280 nan 0.000 0.531 22 K N 2.024 122.487 120.400 0.106 0.000 2.221 22 K HA 0.166 4.486 4.320 0.000 0.000 0.258 22 K C -0.455 176.263 176.600 0.196 0.000 0.944 22 K CA -0.807 55.568 56.287 0.147 0.000 0.823 22 K CB 1.833 34.352 32.500 0.033 0.000 1.113 22 K HN 0.686 nan 8.250 nan 0.000 0.431 23 H N 2.375 121.516 119.070 0.118 0.000 2.929 23 H HA -0.002 4.554 4.556 0.000 0.000 0.317 23 H C 0.372 175.551 175.328 -0.248 0.000 1.031 23 H CA 0.060 55.965 56.048 -0.240 0.000 1.466 23 H CB 0.683 30.309 29.762 -0.226 0.000 1.482 23 H HN 0.913 nan 8.280 nan 0.000 0.561 24 C N 2.626 121.475 119.300 -0.752 0.000 3.491 24 C HA 0.689 5.149 4.460 0.000 0.000 0.298 24 C C 0.921 175.382 174.990 -0.881 0.000 1.424 24 C CA 0.217 58.823 59.018 -0.687 0.000 1.772 24 C CB -0.527 26.884 27.740 -0.548 0.000 2.447 24 C HN 0.972 nan 8.230 nan 0.000 0.670 25 G N 0.376 108.495 108.800 -1.134 0.000 2.350 25 G HA2 0.448 4.408 3.960 0.000 0.000 0.276 25 G HA3 0.448 4.408 3.960 0.000 0.000 0.276 25 G C -1.366 173.348 174.900 -0.311 0.000 1.313 25 G CA 0.146 44.877 45.100 -0.615 0.000 0.903 25 G HN 0.418 nan 8.290 nan 0.000 0.490 26 S N -1.030 114.681 115.700 0.019 0.000 2.632 26 S HA 0.919 5.389 4.470 0.000 0.000 0.289 26 S C -1.020 173.692 174.600 0.186 0.000 1.115 26 S CA -0.322 57.940 58.200 0.103 0.000 0.889 26 S CB 1.808 65.047 63.200 0.065 0.000 1.116 26 S HN 1.735 nan 8.310 nan 0.000 0.486 27 L N -0.705 120.614 121.223 0.160 0.000 2.710 27 L HA 0.664 5.004 4.340 0.000 0.000 0.260 27 L C -1.510 175.455 176.870 0.159 0.000 0.993 27 L CA -0.811 54.133 54.840 0.174 0.000 0.877 27 L CB 0.498 42.693 42.059 0.227 0.000 1.461 27 L HN 0.625 nan 8.230 nan 0.000 0.413 28 H N 0.446 119.730 119.070 0.357 0.000 2.489 28 H HA 0.952 5.508 4.556 -0.000 0.000 0.322 28 H C -0.287 175.390 175.328 0.581 0.000 1.091 28 H CA 0.378 56.721 56.048 0.491 0.000 1.291 28 H CB 1.768 31.778 29.762 0.413 0.000 1.436 28 H HN 1.077 nan 8.280 nan 0.000 0.480 29 A N 1.110 124.311 122.820 0.636 0.000 2.606 29 A HA 0.365 4.686 4.320 0.000 0.000 0.293 29 A C 1.018 178.573 177.584 -0.048 0.000 1.082 29 A CA -0.234 51.875 52.037 0.121 0.000 0.685 29 A CB 0.666 19.516 19.000 -0.250 0.000 1.284 29 A HN 0.770 nan 8.150 nan 0.000 0.408 30 T N -2.046 112.149 114.554 -0.598 0.000 2.985 30 T HA 0.266 4.616 4.350 0.000 0.000 0.266 30 T C 0.326 174.961 174.700 -0.108 0.000 1.076 30 T CA 1.714 63.527 62.100 -0.479 0.000 1.135 30 T CB -0.691 67.760 68.868 -0.695 0.000 0.890 30 T HN 1.013 nan 8.240 nan 0.000 0.480 31 D N -1.303 118.995 120.400 -0.170 0.000 2.692 31 D HA 0.625 5.265 4.640 0.000 0.000 0.303 31 D C 0.979 176.942 176.300 -0.562 0.000 1.278 31 D CA -0.312 53.638 54.000 -0.084 0.000 0.852 31 D CB 0.720 41.480 40.800 -0.066 0.000 1.375 31 D HN -0.027 nan 8.370 nan 0.000 0.453 32 A N -0.639 121.921 122.820 -0.432 0.000 1.933 32 A HA -0.174 4.146 4.320 0.000 0.000 0.218 32 A C 1.817 179.161 177.584 -0.401 0.000 1.175 32 A CA 1.395 53.061 52.037 -0.619 0.000 0.628 32 A CB -0.699 18.242 19.000 -0.098 0.000 0.814 32 A HN 0.469 nan 8.150 nan 0.000 0.444 33 Q N -0.730 118.927 119.800 -0.239 0.000 2.123 33 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 33 Q C 2.135 178.042 176.000 -0.154 0.000 0.966 33 Q CA 1.623 57.337 55.803 -0.149 0.000 0.845 33 Q CB -0.368 28.311 28.738 -0.098 0.000 0.907 33 Q HN 0.905 nan 8.270 nan 0.000 0.439 34 Q N -0.056 119.608 119.800 -0.227 0.000 2.123 34 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 34 Q C 1.867 177.756 176.000 -0.186 0.000 0.966 34 Q CA 1.115 56.807 55.803 -0.185 0.000 0.845 34 Q CB 0.052 28.644 28.738 -0.243 0.000 0.907 34 Q HN 0.315 nan 8.270 nan 0.000 0.439 35 A N 0.932 123.498 122.820 -0.423 0.000 1.902 35 A HA -0.161 4.159 4.320 0.000 0.000 0.217 35 A C 2.043 179.530 177.584 -0.161 0.000 1.181 35 A CA 1.020 52.797 52.037 -0.433 0.000 0.623 35 A CB -0.713 17.689 19.000 -0.998 0.000 0.818 35 A HN 0.445 nan 8.150 nan 0.000 0.443 36 L N -1.024 120.119 121.223 -0.132 0.000 1.989 36 L HA -0.148 4.192 4.340 0.000 0.000 0.211 36 L C 1.847 178.741 176.870 0.039 0.000 1.071 36 L CA 1.299 56.136 54.840 -0.005 0.000 0.749 36 L CB -0.761 41.303 42.059 0.009 0.000 0.890 36 L HN 0.687 nan 8.230 nan 0.000 0.431 40 R N 0.474 120.982 120.500 0.012 0.000 2.105 40 R HA -0.172 4.168 4.340 0.000 0.000 0.239 40 R C 1.072 177.330 176.300 -0.070 0.000 1.135 40 R CA 2.211 58.299 56.100 -0.021 0.000 0.967 40 R CB -0.181 30.087 30.300 -0.053 0.000 0.861 40 R HN 0.516 nan 8.270 nan 0.000 0.442 41 D N -0.490 119.825 120.400 -0.142 0.000 2.110 41 D HA -0.083 4.557 4.640 0.000 0.000 0.202 41 D C 1.933 178.155 176.300 -0.130 0.000 0.975 41 D CA 0.959 54.872 54.000 -0.144 0.000 0.839 41 D CB -0.168 40.519 40.800 -0.189 0.000 0.996 41 D HN 0.029 nan 8.370 nan 0.000 0.464 42 V N 0.084 119.887 119.914 -0.184 0.000 2.427 42 V HA -0.207 3.913 4.120 0.000 0.000 0.248 42 V C 1.602 177.467 176.094 -0.381 0.000 1.051 42 V CA 1.502 63.596 62.300 -0.344 0.000 1.048 42 V CB -0.294 31.197 31.823 -0.553 0.000 0.666 42 V HN 0.198 nan 8.190 nan 0.000 0.456 43 Y N -0.483 119.795 120.300 -0.036 0.000 2.581 43 Y HA 0.065 4.615 4.550 0.000 0.000 0.271 43 Y C 2.535 178.413 175.900 -0.037 0.000 1.100 43 Y CA 0.947 59.024 58.100 -0.038 0.000 1.281 43 Y CB -0.261 38.175 38.460 -0.040 0.000 1.237 43 Y HN 0.339 nan 8.280 nan 0.000 0.514 44 T N -2.610 112.007 114.554 0.105 0.000 3.022 44 T HA 0.166 4.517 4.350 0.000 0.000 0.250 44 T C 0.802 175.507 174.700 0.010 0.000 1.060 44 T CA -0.057 62.072 62.100 0.048 0.000 1.013 44 T CB -0.157 68.734 68.868 0.038 0.000 0.982 44 T HN 0.196 nan 8.240 nan 0.000 0.508 45 R N 1.586 122.079 120.500 -0.011 0.000 3.516 45 R HA -0.176 4.164 4.340 0.000 0.000 0.271 45 R C 0.073 176.358 176.300 -0.024 0.000 1.098 45 R CA 0.619 56.702 56.100 -0.027 0.000 0.732 45 R CB -1.967 28.321 30.300 -0.021 0.000 1.152 45 R HN 0.567 nan 8.270 nan 0.000 0.455 46 R N -2.011 118.473 120.500 -0.026 0.000 3.863 46 R HA -0.234 4.106 4.340 0.000 0.000 0.313 46 R C -0.185 176.109 176.300 -0.010 0.000 1.202 46 R CA 1.306 57.393 56.100 -0.021 0.000 0.852 46 R CB -1.120 29.163 30.300 -0.028 0.000 1.292 46 R HN 0.416 nan 8.270 nan 0.000 0.519 47 Q N 1.732 121.527 119.800 -0.007 0.000 2.283 47 Q HA -0.020 4.320 4.340 0.000 0.000 0.301 47 Q C -0.090 175.908 176.000 -0.004 0.000 1.063 47 Q CA 1.049 56.848 55.803 -0.007 0.000 0.952 47 Q CB 0.492 29.225 28.738 -0.008 0.000 1.166 47 Q HN 0.118 nan 8.270 nan 0.000 0.381 48 E N 1.081 121.279 120.200 -0.004 0.000 2.398 48 E HA 0.222 4.572 4.350 0.000 0.000 0.263 48 E C 0.652 177.248 176.600 -0.006 0.000 1.046 48 E CA 0.693 57.092 56.400 -0.002 0.000 0.908 48 E CB 0.384 30.083 29.700 -0.001 0.000 0.963 48 E HN 0.896 nan 8.360 nan 0.000 0.431 49 G N 1.355 110.153 108.800 -0.003 0.000 2.143 49 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 49 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 49 G C -0.040 174.846 174.900 -0.024 0.000 0.981 49 G CA 0.030 45.123 45.100 -0.010 0.000 0.665 49 G HN 0.377 nan 8.290 nan 0.000 0.528 50 V N 0.716 120.619 119.914 -0.019 0.000 2.435 50 V HA 0.729 4.849 4.120 0.000 0.000 0.290 50 V C 0.581 176.664 176.094 -0.018 0.000 1.030 50 V CA 0.099 62.376 62.300 -0.038 0.000 0.881 50 V CB 1.806 33.614 31.823 -0.025 0.000 0.983 50 V HN 0.490 nan 8.190 nan 0.000 0.445 51 S N 5.810 121.474 115.700 -0.060 0.000 2.480 51 S HA 0.685 5.155 4.470 0.000 0.000 0.286 51 S C -0.626 174.022 174.600 0.081 0.000 1.180 51 S CA -0.552 57.669 58.200 0.034 0.000 1.075 51 S CB 0.293 63.518 63.200 0.042 0.000 0.996 51 S HN 0.499 nan 8.310 nan 0.000 0.487 52 I N 4.458 125.146 120.570 0.196 0.000 2.404 52 I HA 0.461 4.632 4.170 0.000 0.000 0.293 52 I C -0.987 175.404 176.117 0.456 0.000 0.992 52 I CA -0.775 60.675 61.300 0.249 0.000 1.149 52 I CB 1.309 39.419 38.000 0.183 0.000 1.315 52 I HN 0.542 nan 8.210 nan 0.000 0.446 53 W N 6.127 127.559 121.300 0.219 0.000 2.587 53 W HA 0.585 5.245 4.660 -0.000 0.000 0.324 53 W C -0.519 176.158 176.519 0.263 0.000 1.040 53 W CA -1.182 56.255 57.345 0.152 0.000 1.222 53 W CB 1.640 31.103 29.460 0.006 0.000 1.381 53 W HN 0.160 nan 8.180 nan 0.000 0.483 54 V N 1.469 121.629 119.914 0.409 0.000 2.628 54 V HA 0.911 5.031 4.120 0.000 0.000 0.306 54 V C -0.885 175.476 176.094 0.444 0.000 1.045 54 V CA -1.095 61.447 62.300 0.403 0.000 0.905 54 V CB 1.560 33.520 31.823 0.229 0.000 0.997 54 V HN 0.196 nan 8.190 nan 0.000 0.436 55 V N 4.341 124.576 119.914 0.535 0.000 2.668 55 V HA 0.494 4.614 4.120 0.000 0.000 0.304 55 V C -2.624 173.608 176.094 0.229 0.000 1.071 55 V CA -1.602 60.918 62.300 0.367 0.000 0.894 55 V CB 2.303 34.309 31.823 0.305 0.000 1.008 55 V HN 0.863 nan 8.190 nan 0.000 0.425 56 P HA 0.062 nan 4.420 nan 0.000 0.268 56 P C 0.947 178.089 177.300 -0.262 0.000 1.204 56 P CA 0.402 63.129 63.100 -0.621 0.000 0.768 56 P CB 1.091 32.322 31.700 -0.781 0.000 0.842 57 S N 2.695 118.251 115.700 -0.241 0.000 2.400 57 S HA -0.151 4.319 4.470 0.000 0.000 0.232 57 S C 1.683 176.223 174.600 -0.100 0.000 1.025 57 S CA 2.170 60.303 58.200 -0.112 0.000 0.993 57 S CB -1.151 61.992 63.200 -0.095 0.000 0.808 57 S HN 0.667 nan 8.310 nan 0.000 0.478 58 T N -0.799 113.671 114.554 -0.141 0.000 2.977 58 T HA 0.151 4.501 4.350 0.000 0.000 0.271 58 T C 1.649 176.299 174.700 -0.083 0.000 1.105 58 T CA 1.029 63.067 62.100 -0.102 0.000 1.116 58 T CB -0.512 68.288 68.868 -0.113 0.000 0.878 58 T HN 0.429 nan 8.240 nan 0.000 0.509 59 A N 0.636 123.403 122.820 -0.089 0.000 2.169 59 A HA 0.460 4.780 4.320 0.000 0.000 0.212 59 A C 0.946 178.506 177.584 -0.041 0.000 1.153 59 A CA -0.138 51.860 52.037 -0.064 0.000 0.756 59 A CB -0.360 18.600 19.000 -0.067 0.000 0.813 59 A HN 0.615 nan 8.150 nan 0.000 0.471 60 I N 1.141 121.694 120.570 -0.029 0.000 2.331 60 I HA 0.203 4.373 4.170 0.000 0.000 0.292 60 I C -0.477 175.629 176.117 -0.019 0.000 0.998 60 I CA -0.030 61.263 61.300 -0.012 0.000 1.267 60 I CB 1.829 39.836 38.000 0.012 0.000 1.386 60 I HN -0.075 nan 8.210 nan 0.000 0.476 61 T N 5.978 120.521 114.554 -0.018 0.000 2.758 61 T HA 0.624 4.974 4.350 0.000 0.000 0.285 61 T C 0.027 174.720 174.700 -0.011 0.000 0.981 61 T CA -0.565 61.526 62.100 -0.016 0.000 0.965 61 T CB 1.371 70.228 68.868 -0.018 0.000 0.927 61 T HN 0.650 nan 8.240 nan 0.000 0.448 62 A N 3.056 125.871 122.820 -0.008 0.000 2.295 62 A HA 0.757 5.077 4.320 0.000 0.000 0.318 62 A C 0.677 178.259 177.584 -0.003 0.000 1.134 62 A CA -0.836 51.198 52.037 -0.004 0.000 0.827 62 A CB 0.426 19.423 19.000 -0.004 0.000 1.136 62 A HN 0.871 nan 8.150 nan 0.000 0.493 63 S N 0.528 116.228 115.700 -0.000 0.000 2.585 63 S HA 0.525 4.995 4.470 0.000 0.000 0.273 63 S C 0.286 174.887 174.600 0.001 0.000 1.339 63 S CA -0.064 58.136 58.200 0.000 0.000 1.028 63 S CB 0.919 64.120 63.200 0.003 0.000 0.906 63 S HN 1.690 nan 8.310 nan 0.000 0.528 64 A N 2.861 125.682 122.820 0.001 0.000 2.309 64 A HA 0.595 4.915 4.320 0.000 0.000 0.290 64 A C -1.196 176.390 177.584 0.003 0.000 1.206 64 A CA -1.244 50.794 52.037 0.002 0.000 0.850 64 A CB -1.307 17.693 19.000 0.001 0.000 1.118 64 A HN 0.832 nan 8.150 nan 0.000 0.523 65 P HA 0.000 nan 4.420 nan 0.000 0.216 65 P CA 0.000 63.103 63.100 0.005 0.000 0.800 65 P CB 0.000 31.704 31.700 0.006 0.000 0.726