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 2wrj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.138 nan 4.420 nan 0.000 0.262 2 P C -0.679 176.618 177.300 -0.005 0.000 1.455 2 P CA 0.310 63.408 63.100 -0.004 0.000 1.217 2 P CB -0.165 31.533 31.700 -0.003 0.000 1.625 3 R N 1.869 122.366 120.500 -0.005 0.000 2.770 3 R HA 0.064 4.404 4.340 -0.000 0.000 0.275 3 R C 0.379 176.674 176.300 -0.008 0.000 0.972 3 R CA 0.297 56.393 56.100 -0.007 0.000 1.118 3 R CB -0.061 30.235 30.300 -0.007 0.000 0.993 3 R HN 0.480 nan 8.270 nan 0.000 0.447 4 L N 1.081 122.298 121.223 -0.009 0.000 2.439 4 L HA 0.303 4.643 4.340 -0.000 0.000 0.270 4 L C -0.232 176.631 176.870 -0.013 0.000 0.972 4 L CA -0.567 54.266 54.840 -0.011 0.000 0.836 4 L CB 1.925 43.977 42.059 -0.012 0.000 1.255 4 L HN 0.511 nan 8.230 nan 0.000 0.404 5 K N 4.269 124.662 120.400 -0.013 0.000 2.206 5 K HA 0.370 4.690 4.320 -0.000 0.000 0.268 5 K C -0.684 175.905 176.600 -0.018 0.000 1.111 5 K CA -0.445 55.833 56.287 -0.015 0.000 0.955 5 K CB 0.576 33.068 32.500 -0.012 0.000 1.406 5 K HN 0.472 nan 8.250 nan 0.000 0.427 6 V N 1.186 121.086 119.914 -0.022 0.000 2.394 6 V HA 0.464 4.584 4.120 -0.000 0.000 0.282 6 V C -0.567 175.508 176.094 -0.032 0.000 1.031 6 V CA -0.836 61.447 62.300 -0.030 0.000 0.881 6 V CB 1.203 33.005 31.823 -0.035 0.000 0.982 6 V HN 0.623 nan 8.190 nan 0.000 0.451 7 K N 4.616 124.995 120.400 -0.035 0.000 2.274 7 K HA 0.523 4.843 4.320 -0.000 0.000 0.262 7 K C -0.781 175.791 176.600 -0.047 0.000 0.961 7 K CA -0.870 55.396 56.287 -0.035 0.000 0.833 7 K CB 1.925 34.409 32.500 -0.027 0.000 1.102 7 K HN 0.944 nan 8.250 nan 0.000 0.436 8 L N 7.150 128.343 121.223 -0.050 0.000 2.515 8 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 8 L C 0.842 177.679 176.870 -0.055 0.000 1.131 8 L CA -0.261 54.540 54.840 -0.065 0.000 0.905 8 L CB 0.533 42.555 42.059 -0.062 0.000 1.246 8 L HN 0.723 nan 8.230 nan 0.000 0.463 9 V N 1.758 121.636 119.914 -0.060 0.000 2.521 9 V HA 0.136 4.256 4.120 -0.000 0.000 0.239 9 V C 1.009 177.079 176.094 -0.040 0.000 1.053 9 V CA 0.183 62.458 62.300 -0.042 0.000 1.073 9 V CB -0.426 31.377 31.823 -0.033 0.000 0.746 9 V HN 0.669 nan 8.190 nan 0.000 0.476 10 K N 1.648 122.011 120.400 -0.061 0.000 2.172 10 K HA 0.415 4.735 4.320 -0.000 0.000 0.276 10 K C 0.133 176.688 176.600 -0.075 0.000 1.013 10 K CA -0.110 56.149 56.287 -0.046 0.000 0.913 10 K CB 1.453 33.934 32.500 -0.031 0.000 1.055 10 K HN 0.404 nan 8.250 nan 0.000 0.461 11 S N 3.912 119.601 115.700 -0.019 0.000 2.560 11 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 11 S C -1.352 173.238 174.600 -0.016 0.000 1.327 11 S CA -1.267 56.927 58.200 -0.010 0.000 1.055 11 S CB 0.685 63.905 63.200 0.033 0.000 0.868 11 S HN 0.629 nan 8.310 nan 0.000 0.506 12 P HA 0.105 nan 4.420 nan 0.000 0.230 12 P C 0.344 177.752 177.300 0.180 0.000 1.168 12 P CA 0.224 63.316 63.100 -0.012 0.000 0.793 12 P CB -0.128 31.545 31.700 -0.045 0.000 0.851 13 I N 0.799 121.447 120.570 0.129 0.000 3.045 13 I HA -0.092 4.078 4.170 -0.000 0.000 0.306 13 I C 1.749 177.972 176.117 0.177 0.000 1.232 13 I CA 1.686 63.060 61.300 0.123 0.000 1.415 13 I CB -0.652 37.395 38.000 0.078 0.000 1.364 13 I HN 0.257 nan 8.210 nan 0.000 0.538 14 G N 4.738 113.623 108.800 0.141 0.000 2.953 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.201 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.201 14 G C 0.069 175.008 174.900 0.066 0.000 1.501 14 G CA -0.644 44.498 45.100 0.069 0.000 1.094 14 G HN 0.439 nan 8.290 nan 0.000 0.555 15 Y N 3.074 123.397 120.300 0.039 0.000 2.641 15 Y HA 0.371 4.921 4.550 0.000 0.000 0.351 15 Y C -1.512 174.410 175.900 0.037 0.000 1.269 15 Y CA -0.392 57.739 58.100 0.051 0.000 1.485 15 Y CB -0.423 38.095 38.460 0.097 0.000 1.364 15 Y HN 0.169 nan 8.280 nan 0.000 0.651 16 P HA 0.006 nan 4.420 nan 0.000 0.269 16 P C 0.222 177.581 177.300 0.099 0.000 1.209 16 P CA -0.241 62.921 63.100 0.104 0.000 0.776 16 P CB 0.754 32.504 31.700 0.083 0.000 0.876 17 K N 2.397 122.836 120.400 0.064 0.000 2.113 17 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 17 K C 1.412 178.039 176.600 0.046 0.000 1.047 17 K CA 1.794 58.110 56.287 0.049 0.000 0.928 17 K CB -1.123 31.398 32.500 0.034 0.000 0.716 17 K HN 0.639 nan 8.250 nan 0.000 0.446 18 D N 0.746 121.175 120.400 0.048 0.000 2.172 18 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 18 D C 1.591 177.918 176.300 0.044 0.000 0.999 18 D CA 1.424 55.449 54.000 0.042 0.000 0.856 18 D CB -0.343 40.484 40.800 0.045 0.000 0.934 18 D HN 0.382 nan 8.370 nan 0.000 0.453 19 Q N 0.495 120.334 119.800 0.066 0.000 2.033 19 Q HA -0.029 4.311 4.340 -0.000 0.000 0.196 19 Q C 2.362 178.369 176.000 0.012 0.000 0.970 19 Q CA 0.944 56.777 55.803 0.051 0.000 0.828 19 Q CB -0.072 28.728 28.738 0.104 0.000 0.895 19 Q HN 0.308 nan 8.270 nan 0.000 0.440 20 K N 0.874 121.289 120.400 0.025 0.000 2.160 20 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 20 K C 1.978 178.578 176.600 -0.000 0.000 1.047 20 K CA 1.234 57.524 56.287 0.006 0.000 0.930 20 K CB -0.203 32.311 32.500 0.024 0.000 0.720 20 K HN 0.144 nan 8.250 nan 0.000 0.450 21 A N 1.149 123.975 122.820 0.009 0.000 2.119 21 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 21 A C 2.237 179.820 177.584 -0.002 0.000 1.153 21 A CA 1.429 53.469 52.037 0.005 0.000 0.692 21 A CB -0.380 18.626 19.000 0.011 0.000 0.799 21 A HN 0.325 nan 8.150 nan 0.000 0.458 22 A N -0.018 122.798 122.820 -0.007 0.000 1.855 22 A HA 0.114 4.434 4.320 -0.000 0.000 0.213 22 A C 2.058 179.625 177.584 -0.029 0.000 1.195 22 A CA 1.080 53.108 52.037 -0.016 0.000 0.610 22 A CB -0.579 18.410 19.000 -0.019 0.000 0.837 22 A HN 0.411 nan 8.150 nan 0.000 0.444 23 L N -0.162 121.036 121.223 -0.041 0.000 2.013 23 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 23 L C 2.649 179.500 176.870 -0.032 0.000 1.073 23 L CA 2.150 56.961 54.840 -0.048 0.000 0.753 23 L CB -0.503 41.521 42.059 -0.059 0.000 0.890 23 L HN 0.500 nan 8.230 nan 0.000 0.432 24 K N 0.391 120.778 120.400 -0.022 0.000 2.209 24 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 24 K C 2.020 178.612 176.600 -0.014 0.000 1.048 24 K CA 1.213 57.491 56.287 -0.015 0.000 0.940 24 K CB -0.015 32.479 32.500 -0.009 0.000 0.729 24 K HN 0.299 nan 8.250 nan 0.000 0.451 25 A N 0.776 123.588 122.820 -0.014 0.000 2.014 25 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 25 A C 1.927 179.502 177.584 -0.015 0.000 1.163 25 A CA 0.815 52.845 52.037 -0.012 0.000 0.652 25 A CB -0.231 18.763 19.000 -0.010 0.000 0.808 25 A HN 0.297 nan 8.150 nan 0.000 0.449 26 L N -1.873 119.337 121.223 -0.021 0.000 2.249 26 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 26 L C 1.731 178.589 176.870 -0.021 0.000 1.090 26 L CA 0.765 55.592 54.840 -0.023 0.000 0.802 26 L CB -0.198 41.842 42.059 -0.032 0.000 0.947 26 L HN 0.551 nan 8.230 nan 0.000 0.453 27 G N 0.582 109.370 108.800 -0.021 0.000 2.131 27 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 27 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 27 G C 0.176 175.064 174.900 -0.021 0.000 1.000 27 G CA -0.353 44.737 45.100 -0.018 0.000 0.680 27 G HN 0.195 nan 8.290 nan 0.000 0.514 28 L N 0.667 121.874 121.223 -0.027 0.000 2.449 28 L HA 0.440 4.780 4.340 -0.000 0.000 0.255 28 L C 1.823 178.675 176.870 -0.029 0.000 1.167 28 L CA -0.769 54.052 54.840 -0.030 0.000 1.090 28 L CB -0.117 41.917 42.059 -0.041 0.000 1.385 28 L HN 0.133 nan 8.230 nan 0.000 0.411 29 R N 1.122 121.609 120.500 -0.021 0.000 2.147 29 R HA 0.091 4.431 4.340 -0.000 0.000 0.209 29 R C 0.529 176.818 176.300 -0.018 0.000 1.129 29 R CA 0.350 56.440 56.100 -0.018 0.000 0.914 29 R CB -0.039 30.254 30.300 -0.012 0.000 0.771 29 R HN 0.480 nan 8.270 nan 0.000 0.474 30 R N 1.887 122.379 120.500 -0.014 0.000 2.587 30 R HA -0.080 4.260 4.340 -0.000 0.000 0.268 30 R C 0.107 176.396 176.300 -0.018 0.000 0.978 30 R CA 0.015 56.107 56.100 -0.013 0.000 1.097 30 R CB 0.023 30.317 30.300 -0.011 0.000 0.917 30 R HN 0.269 nan 8.270 nan 0.000 0.414 31 L N 3.760 124.973 121.223 -0.016 0.000 2.331 31 L HA 0.005 4.345 4.340 -0.000 0.000 0.278 31 L C 0.190 177.049 176.870 -0.018 0.000 1.106 31 L CA 0.746 55.574 54.840 -0.020 0.000 0.824 31 L CB 0.831 42.880 42.059 -0.016 0.000 1.142 31 L HN 0.807 nan 8.230 nan 0.000 0.443 32 Q N 1.636 121.423 119.800 -0.022 0.000 2.411 32 Q HA -0.179 4.161 4.340 -0.000 0.000 0.176 32 Q C 0.115 176.104 176.000 -0.019 0.000 0.587 32 Q CA 0.809 56.601 55.803 -0.019 0.000 1.335 32 Q CB -0.905 27.825 28.738 -0.013 0.000 1.086 32 Q HN 0.897 nan 8.270 nan 0.000 1.017 33 Q N 1.529 121.316 119.800 -0.021 0.000 2.286 33 Q HA 0.180 4.520 4.340 -0.000 0.000 0.267 33 Q C -0.372 175.615 176.000 -0.022 0.000 1.028 33 Q CA 0.499 56.290 55.803 -0.020 0.000 0.901 33 Q CB 0.565 29.291 28.738 -0.020 0.000 1.183 33 Q HN 0.111 nan 8.270 nan 0.000 0.392 34 E N 3.273 123.462 120.200 -0.018 0.000 2.318 34 E HA 0.459 4.809 4.350 -0.000 0.000 0.265 34 E C -0.608 175.981 176.600 -0.018 0.000 1.069 34 E CA -0.545 55.844 56.400 -0.019 0.000 0.893 34 E CB 1.340 31.031 29.700 -0.015 0.000 1.076 34 E HN 0.415 nan 8.360 nan 0.000 0.414 35 R N 1.012 121.501 120.500 -0.019 0.000 2.808 35 R HA 0.164 4.504 4.340 -0.000 0.000 0.254 35 R C -1.736 174.554 176.300 -0.017 0.000 1.145 35 R CA -0.383 55.707 56.100 -0.017 0.000 1.066 35 R CB 1.119 31.407 30.300 -0.019 0.000 1.268 35 R HN 0.423 nan 8.270 nan 0.000 0.447 36 V N 3.003 122.909 119.914 -0.014 0.000 2.472 36 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 36 V C -0.151 175.936 176.094 -0.012 0.000 1.037 36 V CA -0.551 61.742 62.300 -0.012 0.000 0.908 36 V CB 1.474 33.291 31.823 -0.010 0.000 0.985 36 V HN 0.682 nan 8.190 nan 0.000 0.454 37 L N 1.020 122.236 121.223 -0.012 0.000 2.311 37 L HA 0.693 5.033 4.340 -0.000 0.000 0.245 37 L C 0.372 177.236 176.870 -0.009 0.000 1.181 37 L CA -0.910 53.923 54.840 -0.011 0.000 1.167 37 L CB 1.335 43.386 42.059 -0.013 0.000 1.646 37 L HN 0.564 nan 8.230 nan 0.000 0.491 38 E N 0.387 120.582 120.200 -0.008 0.000 4.517 38 E HA 0.104 4.454 4.350 -0.000 0.000 0.408 38 E C -0.979 175.617 176.600 -0.007 0.000 1.456 38 E CA 0.361 56.757 56.400 -0.007 0.000 2.449 38 E CB 0.264 29.961 29.700 -0.006 0.000 1.556 38 E HN 0.547 nan 8.360 nan 0.000 0.781 39 D N -0.401 119.996 120.400 -0.006 0.000 3.602 39 D HA 0.112 4.752 4.640 -0.000 0.000 0.275 39 D C -1.283 175.014 176.300 -0.004 0.000 1.348 39 D CA 0.018 54.015 54.000 -0.006 0.000 0.768 39 D CB -0.346 40.452 40.800 -0.005 0.000 1.373 39 D HN 0.341 nan 8.370 nan 0.000 0.683 40 T N -2.786 111.766 114.554 -0.004 0.000 2.910 40 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 40 T C -1.734 172.964 174.700 -0.002 0.000 0.989 40 T CA -1.592 60.506 62.100 -0.003 0.000 0.968 40 T CB 1.692 70.558 68.868 -0.003 0.000 1.135 40 T HN -0.240 nan 8.240 nan 0.000 0.562 41 P HA 0.121 nan 4.420 nan 0.000 0.221 41 P C 1.377 178.677 177.300 -0.001 0.000 1.150 41 P CA 1.025 64.125 63.100 -0.000 0.000 0.800 41 P CB -0.213 31.487 31.700 0.000 0.000 0.787 42 A N -0.026 122.793 122.820 -0.001 0.000 1.854 42 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 42 A C 2.010 179.592 177.584 -0.004 0.000 1.192 42 A CA 1.220 53.256 52.037 -0.002 0.000 0.611 42 A CB -1.447 17.552 19.000 -0.002 0.000 0.832 42 A HN -0.011 nan 8.150 nan 0.000 0.442 43 I N 0.032 120.599 120.570 -0.005 0.000 2.335 43 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 43 I C 2.470 178.582 176.117 -0.009 0.000 1.129 43 I CA 1.444 62.740 61.300 -0.008 0.000 1.402 43 I CB -1.411 36.584 38.000 -0.008 0.000 1.069 43 I HN 0.357 nan 8.210 nan 0.000 0.424 44 R N 0.772 121.268 120.500 -0.007 0.000 2.062 44 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 44 R C 2.481 178.778 176.300 -0.005 0.000 1.128 44 R CA 1.153 57.249 56.100 -0.006 0.000 0.960 44 R CB -0.782 29.516 30.300 -0.003 0.000 0.855 44 R HN 0.442 nan 8.270 nan 0.000 0.432 45 G N 2.009 110.808 108.800 -0.002 0.000 2.808 45 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.225 45 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.225 45 G C 1.054 175.954 174.900 0.000 0.000 1.210 45 G CA 1.954 47.054 45.100 0.001 0.000 0.777 45 G HN 0.317 nan 8.290 nan 0.000 0.640 46 N N 0.374 119.070 118.700 -0.006 0.000 2.043 46 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 46 N C 2.288 177.783 175.510 -0.025 0.000 1.037 46 N CA 1.624 54.666 53.050 -0.013 0.000 0.851 46 N CB -0.882 37.594 38.487 -0.019 0.000 1.027 46 N HN 0.231 nan 8.380 nan 0.000 0.422 47 V N 1.800 121.697 119.914 -0.028 0.000 2.357 47 V HA -0.278 3.842 4.120 -0.000 0.000 0.257 47 V C 2.052 178.128 176.094 -0.031 0.000 1.082 47 V CA 1.838 64.115 62.300 -0.038 0.000 1.078 47 V CB -0.639 31.167 31.823 -0.028 0.000 0.663 47 V HN 0.376 nan 8.190 nan 0.000 0.455 48 E N 0.585 120.780 120.200 -0.009 0.000 2.028 48 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 48 E C 2.161 178.780 176.600 0.030 0.000 0.984 48 E CA 1.246 57.653 56.400 0.012 0.000 0.800 48 E CB -0.422 29.289 29.700 0.018 0.000 0.758 48 E HN 0.624 nan 8.360 nan 0.000 0.448 49 K N 1.251 121.668 120.400 0.028 0.000 2.160 49 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 49 K C 1.852 178.485 176.600 0.054 0.000 1.047 49 K CA 1.664 57.989 56.287 0.064 0.000 0.930 49 K CB 0.106 32.630 32.500 0.041 0.000 0.720 49 K HN 0.158 nan 8.250 nan 0.000 0.450 50 V N -3.434 116.415 119.914 -0.108 0.000 3.376 50 V HA 0.355 4.475 4.120 -0.000 0.000 0.313 50 V C 1.584 177.404 176.094 -0.457 0.000 1.393 50 V CA 0.451 62.516 62.300 -0.392 0.000 1.125 50 V CB 0.004 31.658 31.823 -0.283 0.000 1.037 50 V HN 0.198 nan 8.190 nan 0.000 0.440 51 A N 2.317 125.033 122.820 -0.173 0.000 1.929 51 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 51 A C 1.939 179.466 177.584 -0.094 0.000 1.211 51 A CA 2.824 54.819 52.037 -0.069 0.000 0.657 51 A CB -1.278 17.754 19.000 0.054 0.000 0.827 51 A HN 1.071 nan 8.150 nan 0.000 0.462 52 H N -2.045 117.008 119.070 -0.029 0.000 2.562 52 H HA 0.406 4.962 4.556 -0.000 0.000 0.272 52 H C 1.041 176.319 175.328 -0.083 0.000 1.019 52 H CA 0.859 56.895 56.048 -0.021 0.000 1.160 52 H CB -0.245 29.542 29.762 0.041 0.000 1.334 52 H HN 0.419 nan 8.280 nan 0.000 0.611 53 L N -0.039 120.931 121.223 -0.420 0.000 3.039 53 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 53 L C -0.525 176.222 176.870 -0.205 0.000 1.169 53 L CA -0.185 54.452 54.840 -0.339 0.000 0.986 53 L CB 1.178 42.934 42.059 -0.505 0.000 1.377 53 L HN 0.104 nan 8.230 nan 0.000 0.575 54 V N -0.164 119.648 119.914 -0.170 0.000 2.914 54 V HA 0.421 4.541 4.120 -0.000 0.000 0.314 54 V C -0.446 175.608 176.094 -0.067 0.000 1.084 54 V CA -0.696 61.539 62.300 -0.108 0.000 0.963 54 V CB 2.699 34.459 31.823 -0.106 0.000 1.025 54 V HN 0.103 nan 8.190 nan 0.000 0.432 55 R N 1.377 121.848 120.500 -0.048 0.000 2.275 55 R HA 0.661 5.001 4.340 -0.000 0.000 0.326 55 R C -0.786 175.497 176.300 -0.028 0.000 0.973 55 R CA -0.244 55.838 56.100 -0.030 0.000 0.854 55 R CB 1.558 31.845 30.300 -0.023 0.000 1.156 55 R HN 0.625 nan 8.270 nan 0.000 0.487 56 V N 1.902 121.802 119.914 -0.024 0.000 3.336 56 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 56 V C 0.283 176.369 176.094 -0.014 0.000 1.073 56 V CA -0.391 61.897 62.300 -0.021 0.000 1.074 56 V CB 1.491 33.303 31.823 -0.019 0.000 1.161 56 V HN 0.763 nan 8.190 nan 0.000 0.460 57 E N -0.501 119.691 120.200 -0.013 0.000 2.393 57 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 57 E C -2.311 174.284 176.600 -0.009 0.000 1.096 57 E CA -0.554 55.840 56.400 -0.010 0.000 0.866 57 E CB 2.230 31.925 29.700 -0.010 0.000 1.232 57 E HN 0.357 nan 8.360 nan 0.000 0.431 58 V N 2.369 122.279 119.914 -0.007 0.000 2.435 58 V HA 0.630 4.750 4.120 -0.000 0.000 0.290 58 V C -0.045 176.046 176.094 -0.006 0.000 1.030 58 V CA -0.462 61.834 62.300 -0.006 0.000 0.881 58 V CB 1.213 33.033 31.823 -0.005 0.000 0.983 58 V HN 0.506 nan 8.190 nan 0.000 0.445 59 V N 2.586 122.496 119.914 -0.006 0.000 3.156 59 V HA 1.088 5.208 4.120 -0.000 0.000 0.310 59 V C 0.038 176.129 176.094 -0.005 0.000 1.234 59 V CA 0.148 62.445 62.300 -0.005 0.000 1.065 59 V CB 2.056 33.875 31.823 -0.006 0.000 1.088 59 V HN 1.159 nan 8.190 nan 0.000 0.451 60 E N 0.000 120.197 120.200 -0.004 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440