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 2xg0_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.263 nan 4.420 nan 0.000 0.271 2 P C -0.861 176.436 177.300 -0.006 0.000 1.216 2 P CA -0.063 63.035 63.100 -0.005 0.000 0.771 2 P CB 0.777 32.474 31.700 -0.005 0.000 0.864 3 R N 1.579 122.075 120.500 -0.006 0.000 2.641 3 R HA 0.332 4.672 4.340 -0.000 0.000 0.269 3 R C -0.082 176.213 176.300 -0.008 0.000 1.074 3 R CA -0.509 55.587 56.100 -0.007 0.000 1.133 3 R CB 0.091 30.387 30.300 -0.007 0.000 1.029 3 R HN 0.390 nan 8.270 nan 0.000 0.488 4 L N 1.418 122.635 121.223 -0.010 0.000 2.331 4 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 4 L C 0.080 176.942 176.870 -0.013 0.000 1.022 4 L CA -0.303 54.530 54.840 -0.012 0.000 0.812 4 L CB 0.899 42.950 42.059 -0.014 0.000 1.257 4 L HN 0.412 nan 8.230 nan 0.000 0.435 5 K N 2.291 122.683 120.400 -0.013 0.000 2.339 5 K HA 0.693 5.013 4.320 -0.000 0.000 0.264 5 K C -1.170 175.420 176.600 -0.018 0.000 0.986 5 K CA -0.602 55.677 56.287 -0.014 0.000 0.866 5 K CB 1.439 33.932 32.500 -0.012 0.000 1.103 5 K HN 0.573 nan 8.250 nan 0.000 0.441 6 V N 0.581 120.483 119.914 -0.021 0.000 2.769 6 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 6 V C -0.886 175.193 176.094 -0.026 0.000 1.058 6 V CA -0.914 61.369 62.300 -0.028 0.000 0.952 6 V CB 1.651 33.453 31.823 -0.035 0.000 1.019 6 V HN 0.801 nan 8.190 nan 0.000 0.445 7 K N 2.937 123.319 120.400 -0.030 0.000 2.468 7 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 7 K C -1.596 174.985 176.600 -0.032 0.000 0.932 7 K CA -0.835 55.437 56.287 -0.025 0.000 0.794 7 K CB 2.528 35.017 32.500 -0.018 0.000 1.241 7 K HN 0.902 nan 8.250 nan 0.000 0.428 8 L N 5.262 126.468 121.223 -0.028 0.000 2.319 8 L HA 0.168 4.508 4.340 -0.000 0.000 0.280 8 L C 0.790 177.648 176.870 -0.019 0.000 1.099 8 L CA -0.070 54.751 54.840 -0.031 0.000 0.828 8 L CB 1.083 43.128 42.059 -0.023 0.000 1.150 8 L HN 0.681 nan 8.230 nan 0.000 0.442 9 V N 0.120 120.021 119.914 -0.020 0.000 3.426 9 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 9 V C 0.260 176.361 176.094 0.011 0.000 1.530 9 V CA -0.183 62.115 62.300 -0.005 0.000 1.021 9 V CB 0.416 32.234 31.823 -0.007 0.000 0.824 9 V HN 0.558 nan 8.190 nan 0.000 0.432 10 K N 1.986 122.393 120.400 0.012 0.000 2.413 10 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 10 K C -0.380 176.265 176.600 0.074 0.000 0.946 10 K CA -0.004 56.314 56.287 0.053 0.000 0.823 10 K CB 1.980 34.520 32.500 0.066 0.000 1.109 10 K HN 0.307 nan 8.250 nan 0.000 0.427 11 S N 5.092 120.850 115.700 0.096 0.000 2.546 11 S HA 0.055 4.525 4.470 -0.000 0.000 0.290 11 S C -1.054 173.667 174.600 0.200 0.000 1.262 11 S CA -0.887 57.376 58.200 0.105 0.000 1.083 11 S CB 0.520 63.769 63.200 0.080 0.000 0.859 11 S HN 0.452 nan 8.310 nan 0.000 0.495 12 P HA -0.033 nan 4.420 nan 0.000 0.223 12 P C 0.374 177.862 177.300 0.313 0.000 1.151 12 P CA 0.433 63.706 63.100 0.288 0.000 0.787 12 P CB -0.190 31.586 31.700 0.126 0.000 0.788 13 I N 0.809 121.470 120.570 0.153 0.000 3.015 13 I HA -0.070 4.100 4.170 -0.000 0.000 0.309 13 I C 1.554 177.661 176.117 -0.018 0.000 1.229 13 I CA 1.669 63.007 61.300 0.063 0.000 1.430 13 I CB -0.861 37.158 38.000 0.030 0.000 1.347 13 I HN 0.222 nan 8.210 nan 0.000 0.544 14 G N 4.397 113.166 108.800 -0.052 0.000 2.159 14 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 14 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 14 G C -0.260 174.453 174.900 -0.312 0.000 0.986 14 G CA -0.557 44.432 45.100 -0.186 0.000 0.651 14 G HN 0.574 nan 8.290 nan 0.000 0.523 15 Y N -0.099 120.220 120.300 0.031 0.000 2.549 15 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 15 Y C -1.859 174.061 175.900 0.035 0.000 1.053 15 Y CA -2.473 55.653 58.100 0.043 0.000 1.105 15 Y CB 1.522 40.032 38.460 0.083 0.000 1.258 15 Y HN -0.064 nan 8.280 nan 0.000 0.478 16 P HA -0.115 nan 4.420 nan 0.000 0.266 16 P C 0.382 177.743 177.300 0.101 0.000 1.180 16 P CA 0.230 63.405 63.100 0.126 0.000 0.765 16 P CB 0.733 32.504 31.700 0.117 0.000 0.806 17 K N 2.465 122.904 120.400 0.064 0.000 2.113 17 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 17 K C 1.387 178.014 176.600 0.045 0.000 1.047 17 K CA 1.945 58.261 56.287 0.048 0.000 0.928 17 K CB -0.747 31.773 32.500 0.033 0.000 0.716 17 K HN 0.652 nan 8.250 nan 0.000 0.446 18 D N 0.378 120.805 120.400 0.045 0.000 2.084 18 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 18 D C 1.706 178.027 176.300 0.034 0.000 0.990 18 D CA 1.070 55.091 54.000 0.035 0.000 0.826 18 D CB -0.496 40.324 40.800 0.034 0.000 0.971 18 D HN 0.290 nan 8.370 nan 0.000 0.453 19 Q N 0.733 120.564 119.800 0.052 0.000 2.181 19 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 19 Q C 2.211 178.221 176.000 0.018 0.000 0.980 19 Q CA 1.208 57.030 55.803 0.031 0.000 0.862 19 Q CB -0.122 28.653 28.738 0.062 0.000 0.905 19 Q HN 0.413 nan 8.270 nan 0.000 0.429 20 K N 0.252 120.679 120.400 0.046 0.000 2.155 20 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 20 K C 2.065 178.675 176.600 0.017 0.000 1.052 20 K CA 0.945 57.254 56.287 0.037 0.000 0.948 20 K CB -0.044 32.487 32.500 0.050 0.000 0.728 20 K HN 0.123 nan 8.250 nan 0.000 0.448 21 A N 1.781 124.611 122.820 0.016 0.000 1.897 21 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 21 A C 2.413 179.996 177.584 -0.001 0.000 1.181 21 A CA 1.484 53.526 52.037 0.009 0.000 0.620 21 A CB -0.578 18.429 19.000 0.011 0.000 0.821 21 A HN 0.281 nan 8.150 nan 0.000 0.443 22 A N 0.364 123.180 122.820 -0.007 0.000 1.859 22 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 22 A C 2.108 179.676 177.584 -0.025 0.000 1.198 22 A CA 1.684 53.709 52.037 -0.019 0.000 0.629 22 A CB -0.905 18.076 19.000 -0.032 0.000 0.830 22 A HN 0.498 nan 8.150 nan 0.000 0.446 23 L N -0.675 120.529 121.223 -0.031 0.000 2.189 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 23 L C 2.603 179.462 176.870 -0.018 0.000 1.097 23 L CA 2.017 56.838 54.840 -0.032 0.000 0.764 23 L CB -0.523 41.517 42.059 -0.032 0.000 0.900 23 L HN 0.540 nan 8.230 nan 0.000 0.436 24 K N 0.454 120.847 120.400 -0.010 0.000 2.103 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 24 K C 2.221 178.816 176.600 -0.008 0.000 1.052 24 K CA 1.050 57.334 56.287 -0.006 0.000 0.945 24 K CB -0.009 32.490 32.500 -0.001 0.000 0.722 24 K HN 0.230 nan 8.250 nan 0.000 0.443 25 A N 1.505 124.319 122.820 -0.009 0.000 1.858 25 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 25 A C 2.020 179.597 177.584 -0.013 0.000 1.190 25 A CA 1.261 53.293 52.037 -0.010 0.000 0.617 25 A CB -0.713 18.281 19.000 -0.010 0.000 0.827 25 A HN 0.327 nan 8.150 nan 0.000 0.443 26 L N -0.954 120.258 121.223 -0.018 0.000 2.450 26 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 26 L C 1.732 178.591 176.870 -0.017 0.000 1.149 26 L CA 0.629 55.457 54.840 -0.020 0.000 0.816 26 L CB -0.741 41.300 42.059 -0.030 0.000 0.932 26 L HN 0.659 nan 8.230 nan 0.000 0.449 27 G N 0.019 108.811 108.800 -0.014 0.000 2.143 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 27 G C 0.108 175.001 174.900 -0.012 0.000 0.991 27 G CA -0.414 44.680 45.100 -0.011 0.000 0.689 27 G HN 0.115 nan 8.290 nan 0.000 0.522 28 L N 0.877 122.091 121.223 -0.015 0.000 2.295 28 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 28 L C 1.660 178.524 176.870 -0.009 0.000 1.079 28 L CA -0.066 54.764 54.840 -0.015 0.000 0.830 28 L CB 0.636 42.681 42.059 -0.024 0.000 1.200 28 L HN 0.155 nan 8.230 nan 0.000 0.438 29 R N 2.849 123.346 120.500 -0.006 0.000 2.040 29 R HA 0.122 4.462 4.340 -0.000 0.000 0.219 29 R C 1.057 177.358 176.300 0.001 0.000 1.216 29 R CA 0.597 56.696 56.100 -0.001 0.000 0.952 29 R CB 0.056 30.355 30.300 -0.001 0.000 0.833 29 R HN 0.579 nan 8.270 nan 0.000 0.456 30 R N 1.058 121.558 120.500 0.001 0.000 2.524 30 R HA 0.331 4.671 4.340 -0.000 0.000 0.236 30 R C 0.569 176.870 176.300 0.001 0.000 1.240 30 R CA -0.527 55.575 56.100 0.003 0.000 1.111 30 R CB -0.128 30.174 30.300 0.003 0.000 1.436 30 R HN 0.045 nan 8.270 nan 0.000 0.573 31 L N 0.621 121.847 121.223 0.004 0.000 2.439 31 L HA 0.080 4.420 4.340 -0.000 0.000 0.259 31 L C 0.358 177.228 176.870 -0.000 0.000 1.129 31 L CA -0.320 54.521 54.840 0.003 0.000 0.803 31 L CB 0.441 42.506 42.059 0.009 0.000 1.161 31 L HN 0.597 nan 8.230 nan 0.000 0.462 32 Q N -0.123 119.676 119.800 -0.002 0.000 2.480 32 Q HA -0.249 4.091 4.340 -0.000 0.000 0.265 32 Q C -0.271 175.726 176.000 -0.005 0.000 1.072 32 Q CA 0.980 56.781 55.803 -0.003 0.000 1.018 32 Q CB -1.568 27.169 28.738 -0.000 0.000 1.433 32 Q HN 0.690 nan 8.270 nan 0.000 0.513 33 Q N 0.504 120.300 119.800 -0.007 0.000 2.290 33 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 33 Q C -0.658 175.335 176.000 -0.012 0.000 0.941 33 Q CA -0.193 55.605 55.803 -0.008 0.000 0.912 33 Q CB 0.933 29.666 28.738 -0.008 0.000 1.244 33 Q HN 0.196 nan 8.270 nan 0.000 0.441 34 E N 3.184 123.377 120.200 -0.010 0.000 2.214 34 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 34 E C -0.936 175.657 176.600 -0.012 0.000 0.977 34 E CA -0.705 55.688 56.400 -0.012 0.000 0.827 34 E CB 1.839 31.533 29.700 -0.010 0.000 1.130 34 E HN 0.380 nan 8.360 nan 0.000 0.394 35 R N 0.891 121.383 120.500 -0.014 0.000 2.522 35 R HA 0.276 4.616 4.340 -0.000 0.000 0.283 35 R C -1.264 175.028 176.300 -0.013 0.000 1.074 35 R CA -0.707 55.385 56.100 -0.013 0.000 0.925 35 R CB 1.983 32.275 30.300 -0.015 0.000 1.205 35 R HN 0.423 nan 8.270 nan 0.000 0.436 36 V N 2.342 122.250 119.914 -0.011 0.000 2.370 36 V HA 0.683 4.803 4.120 -0.000 0.000 0.279 36 V C -0.479 175.609 176.094 -0.010 0.000 1.029 36 V CA -0.566 61.728 62.300 -0.010 0.000 0.870 36 V CB 0.847 32.665 31.823 -0.008 0.000 0.984 36 V HN 0.555 nan 8.190 nan 0.000 0.451 37 L N 2.637 123.853 121.223 -0.011 0.000 2.376 37 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 37 L C -0.002 176.863 176.870 -0.009 0.000 1.013 37 L CA -1.064 53.770 54.840 -0.010 0.000 0.822 37 L CB 1.722 43.774 42.059 -0.012 0.000 1.388 37 L HN 0.434 nan 8.230 nan 0.000 0.413 38 E N 0.487 120.682 120.200 -0.008 0.000 2.436 38 E HA -0.087 4.263 4.350 -0.000 0.000 0.262 38 E C -0.295 176.300 176.600 -0.008 0.000 1.063 38 E CA 0.300 56.695 56.400 -0.007 0.000 0.944 38 E CB 0.770 30.467 29.700 -0.006 0.000 0.950 38 E HN 0.618 nan 8.360 nan 0.000 0.444 39 D N 0.300 120.696 120.400 -0.007 0.000 2.324 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.235 39 D C 0.225 176.521 176.300 -0.007 0.000 1.095 39 D CA 0.148 54.144 54.000 -0.008 0.000 0.871 39 D CB 0.127 40.923 40.800 -0.007 0.000 0.906 39 D HN 0.321 nan 8.370 nan 0.000 0.522 40 T N -0.307 114.243 114.554 -0.007 0.000 2.923 40 T HA -0.058 4.292 4.350 -0.000 0.000 0.320 40 T C -1.587 173.109 174.700 -0.007 0.000 1.074 40 T CA -0.932 61.164 62.100 -0.006 0.000 1.131 40 T CB 1.031 69.896 68.868 -0.006 0.000 1.058 40 T HN -0.045 nan 8.240 nan 0.000 0.535 41 P HA 0.102 nan 4.420 nan 0.000 0.228 41 P C 0.963 178.259 177.300 -0.006 0.000 1.151 41 P CA 0.822 63.918 63.100 -0.006 0.000 0.770 41 P CB -0.034 31.663 31.700 -0.004 0.000 0.786 42 A N -0.916 121.900 122.820 -0.006 0.000 1.898 42 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 42 A C 1.885 179.463 177.584 -0.009 0.000 1.183 42 A CA 1.130 53.163 52.037 -0.007 0.000 0.622 42 A CB -1.177 17.820 19.000 -0.006 0.000 0.824 42 A HN 0.025 nan 8.150 nan 0.000 0.444 43 I N 0.757 121.321 120.570 -0.010 0.000 2.233 43 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 43 I C 2.568 178.675 176.117 -0.016 0.000 1.093 43 I CA 1.673 62.965 61.300 -0.013 0.000 1.380 43 I CB -0.678 37.315 38.000 -0.012 0.000 1.067 43 I HN 0.517 nan 8.210 nan 0.000 0.413 44 R N 0.362 120.853 120.500 -0.015 0.000 2.148 44 R HA 0.013 4.353 4.340 -0.000 0.000 0.227 44 R C 2.207 178.497 176.300 -0.017 0.000 1.103 44 R CA 1.252 57.342 56.100 -0.017 0.000 0.983 44 R CB -1.373 28.919 30.300 -0.014 0.000 0.874 44 R HN 0.302 nan 8.270 nan 0.000 0.451 45 G N 1.060 109.853 108.800 -0.013 0.000 2.475 45 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 45 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 45 G C 1.104 175.995 174.900 -0.015 0.000 1.125 45 G CA 1.209 46.302 45.100 -0.011 0.000 0.755 45 G HN 0.503 nan 8.290 nan 0.000 0.565 46 N N -0.595 118.093 118.700 -0.020 0.000 2.220 46 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 46 N C 2.175 177.659 175.510 -0.043 0.000 1.023 46 N CA 0.585 53.619 53.050 -0.027 0.000 0.856 46 N CB 0.058 38.529 38.487 -0.027 0.000 0.997 46 N HN 0.104 nan 8.380 nan 0.000 0.429 47 V N 2.275 122.163 119.914 -0.043 0.000 2.660 47 V HA -0.218 3.902 4.120 -0.000 0.000 0.257 47 V C 1.920 177.978 176.094 -0.060 0.000 1.088 47 V CA 1.462 63.728 62.300 -0.057 0.000 1.106 47 V CB -0.569 31.227 31.823 -0.044 0.000 0.686 47 V HN 0.336 nan 8.190 nan 0.000 0.481 48 E N 0.516 120.693 120.200 -0.039 0.000 2.008 48 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 48 E C 2.181 178.765 176.600 -0.026 0.000 0.986 48 E CA 1.122 57.507 56.400 -0.025 0.000 0.807 48 E CB -0.396 29.299 29.700 -0.010 0.000 0.766 48 E HN 0.545 nan 8.360 nan 0.000 0.450 49 K N 1.200 121.587 120.400 -0.022 0.000 2.173 49 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 49 K C 1.767 178.334 176.600 -0.054 0.000 1.046 49 K CA 1.771 58.054 56.287 -0.006 0.000 0.929 49 K CB 0.074 32.570 32.500 -0.007 0.000 0.720 49 K HN 0.146 nan 8.250 nan 0.000 0.453 50 V N -3.482 116.328 119.914 -0.174 0.000 3.214 50 V HA 0.383 4.503 4.120 -0.000 0.000 0.330 50 V C 1.445 177.234 176.094 -0.508 0.000 1.403 50 V CA 0.312 62.354 62.300 -0.430 0.000 1.143 50 V CB 0.017 31.662 31.823 -0.296 0.000 1.098 50 V HN 0.206 nan 8.190 nan 0.000 0.463 51 A N 2.411 125.062 122.820 -0.281 0.000 1.881 51 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 51 A C 2.019 179.480 177.584 -0.205 0.000 1.215 51 A CA 2.860 54.798 52.037 -0.165 0.000 0.648 51 A CB -1.343 17.635 19.000 -0.037 0.000 0.832 51 A HN 1.070 nan 8.150 nan 0.000 0.455 52 H N -1.290 117.725 119.070 -0.092 0.000 2.557 52 H HA 0.133 4.689 4.556 -0.000 0.000 0.287 52 H C 1.178 176.434 175.328 -0.121 0.000 1.043 52 H CA 1.421 57.411 56.048 -0.097 0.000 1.226 52 H CB -0.438 29.258 29.762 -0.109 0.000 1.361 52 H HN 0.443 nan 8.280 nan 0.000 0.592 53 L N -0.061 120.898 121.223 -0.439 0.000 2.781 53 L HA 0.289 4.629 4.340 -0.000 0.000 0.245 53 L C -0.197 176.572 176.870 -0.169 0.000 1.118 53 L CA -0.318 54.358 54.840 -0.273 0.000 0.918 53 L CB 0.920 42.752 42.059 -0.378 0.000 1.246 53 L HN 0.086 nan 8.230 nan 0.000 0.526 54 V N -0.272 119.538 119.914 -0.173 0.000 2.994 54 V HA 0.426 4.546 4.120 -0.000 0.000 0.318 54 V C -0.352 175.701 176.094 -0.069 0.000 1.085 54 V CA -0.759 61.476 62.300 -0.108 0.000 0.998 54 V CB 2.260 34.015 31.823 -0.113 0.000 1.063 54 V HN 0.146 nan 8.190 nan 0.000 0.447 55 R N 1.424 121.895 120.500 -0.048 0.000 2.412 55 R HA 0.621 4.961 4.340 -0.000 0.000 0.304 55 R C -0.871 175.412 176.300 -0.029 0.000 1.066 55 R CA -0.361 55.720 56.100 -0.031 0.000 0.923 55 R CB 1.343 31.630 30.300 -0.022 0.000 1.156 55 R HN 0.733 nan 8.270 nan 0.000 0.513 56 V N 0.170 120.067 119.914 -0.028 0.000 3.295 56 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 56 V C 0.142 176.226 176.094 -0.017 0.000 1.068 56 V CA -0.441 61.845 62.300 -0.024 0.000 1.062 56 V CB 1.508 33.317 31.823 -0.024 0.000 1.162 56 V HN 0.896 nan 8.190 nan 0.000 0.456 57 E N -0.514 119.677 120.200 -0.015 0.000 2.435 57 E HA 0.631 4.981 4.350 -0.000 0.000 0.277 57 E C -2.181 174.413 176.600 -0.010 0.000 1.106 57 E CA -0.719 55.674 56.400 -0.011 0.000 0.868 57 E CB 2.427 32.121 29.700 -0.010 0.000 1.454 57 E HN 0.617 nan 8.360 nan 0.000 0.452 58 V N 1.052 120.961 119.914 -0.008 0.000 2.864 58 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 58 V C 0.179 176.269 176.094 -0.007 0.000 1.073 58 V CA -0.526 61.769 62.300 -0.008 0.000 0.956 58 V CB 1.440 33.259 31.823 -0.007 0.000 1.023 58 V HN 0.711 nan 8.190 nan 0.000 0.435 59 V N 0.513 120.423 119.914 -0.007 0.000 3.744 59 V HA 0.612 4.732 4.120 -0.000 0.000 0.183 59 V C 0.353 176.444 176.094 -0.005 0.000 1.397 59 V CA 1.084 63.380 62.300 -0.006 0.000 1.244 59 V CB 0.642 32.461 31.823 -0.006 0.000 1.227 59 V HN 1.143 nan 8.190 nan 0.000 0.569 60 E N 0.000 120.197 120.200 -0.006 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