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 3oi1_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 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 P HA 0.165 nan 4.420 nan 0.000 0.252 2 P C -0.802 176.493 177.300 -0.008 0.000 1.694 2 P CA 0.301 63.398 63.100 -0.006 0.000 1.163 2 P CB -0.451 31.245 31.700 -0.006 0.000 1.934 3 R N 1.337 121.833 120.500 -0.008 0.000 2.971 3 R HA 0.271 4.611 4.340 -0.000 0.000 0.278 3 R C 0.468 176.761 176.300 -0.010 0.000 1.022 3 R CA -0.050 56.045 56.100 -0.009 0.000 1.187 3 R CB 0.032 30.327 30.300 -0.008 0.000 1.126 3 R HN 0.359 nan 8.270 nan 0.000 0.510 4 L N 0.505 121.721 121.223 -0.012 0.000 2.386 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 4 L C -0.319 176.543 176.870 -0.014 0.000 0.993 4 L CA -0.594 54.238 54.840 -0.014 0.000 0.819 4 L CB 1.948 43.997 42.059 -0.017 0.000 1.294 4 L HN 0.425 nan 8.230 nan 0.000 0.414 5 K N 2.713 123.105 120.400 -0.014 0.000 2.316 5 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 5 K C -1.403 175.187 176.600 -0.017 0.000 1.025 5 K CA -0.473 55.806 56.287 -0.014 0.000 0.896 5 K CB 1.359 33.852 32.500 -0.011 0.000 1.124 5 K HN 0.338 nan 8.250 nan 0.000 0.451 6 V N 4.849 124.752 119.914 -0.019 0.000 2.417 6 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 6 V C -0.352 175.730 176.094 -0.021 0.000 1.024 6 V CA -0.768 61.518 62.300 -0.023 0.000 0.861 6 V CB 1.444 33.249 31.823 -0.029 0.000 0.985 6 V HN 0.654 nan 8.190 nan 0.000 0.436 7 K N 4.742 125.129 120.400 -0.021 0.000 2.323 7 K HA 0.484 4.804 4.320 -0.000 0.000 0.259 7 K C -0.936 175.652 176.600 -0.020 0.000 0.947 7 K CA -0.734 55.543 56.287 -0.017 0.000 0.819 7 K CB 1.633 34.126 32.500 -0.012 0.000 1.109 7 K HN 0.593 nan 8.250 nan 0.000 0.429 8 L N 7.207 128.420 121.223 -0.017 0.000 2.385 8 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 8 L C 0.484 177.348 176.870 -0.009 0.000 1.106 8 L CA 0.196 55.025 54.840 -0.018 0.000 0.856 8 L CB 0.963 43.014 42.059 -0.014 0.000 1.186 8 L HN 0.753 nan 8.230 nan 0.000 0.453 9 V N 1.982 121.891 119.914 -0.009 0.000 3.432 9 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 9 V C 0.460 176.562 176.094 0.013 0.000 1.464 9 V CA -0.146 62.155 62.300 0.002 0.000 1.046 9 V CB 0.259 32.083 31.823 0.002 0.000 0.887 9 V HN 0.692 nan 8.190 nan 0.000 0.441 10 K N 1.538 121.946 120.400 0.013 0.000 2.545 10 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 10 K C -0.282 176.344 176.600 0.043 0.000 0.948 10 K CA -0.230 56.079 56.287 0.036 0.000 0.827 10 K CB 2.015 34.545 32.500 0.049 0.000 1.128 10 K HN 0.306 nan 8.250 nan 0.000 0.429 11 S N 4.075 119.817 115.700 0.069 0.000 2.626 11 S HA 0.015 4.485 4.470 -0.000 0.000 0.303 11 S C -1.248 173.452 174.600 0.167 0.000 1.256 11 S CA -0.754 57.499 58.200 0.089 0.000 1.069 11 S CB 0.470 63.720 63.200 0.082 0.000 0.807 11 S HN 0.457 nan 8.310 nan 0.000 0.500 12 P HA 0.086 nan 4.420 nan 0.000 0.240 12 P C 0.202 177.707 177.300 0.341 0.000 1.190 12 P CA -0.117 63.127 63.100 0.239 0.000 0.781 12 P CB -0.177 31.582 31.700 0.099 0.000 0.931 13 I N 1.573 122.254 120.570 0.184 0.000 3.311 13 I HA -0.052 4.118 4.170 -0.000 0.000 0.304 13 I C 1.767 177.920 176.117 0.061 0.000 1.245 13 I CA 1.616 62.979 61.300 0.104 0.000 1.369 13 I CB -1.943 36.094 38.000 0.061 0.000 1.433 13 I HN 0.308 nan 8.210 nan 0.000 0.525 14 G N 5.072 113.883 108.800 0.019 0.000 2.192 14 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.193 14 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.193 14 G C -0.005 174.747 174.900 -0.247 0.000 0.999 14 G CA -0.573 44.452 45.100 -0.125 0.000 0.659 14 G HN 0.467 nan 8.290 nan 0.000 0.503 15 Y N 1.042 121.338 120.300 -0.006 0.000 2.403 15 Y HA 0.569 5.119 4.550 -0.000 0.000 0.323 15 Y C -1.636 174.270 175.900 0.010 0.000 1.226 15 Y CA -2.186 55.912 58.100 -0.003 0.000 1.235 15 Y CB 0.717 39.187 38.460 0.017 0.000 1.248 15 Y HN -0.051 nan 8.280 nan 0.000 0.489 16 P HA -0.019 nan 4.420 nan 0.000 0.269 16 P C 0.277 177.633 177.300 0.093 0.000 1.217 16 P CA -0.207 62.954 63.100 0.102 0.000 0.783 16 P CB 0.784 32.539 31.700 0.092 0.000 0.898 17 K N 1.879 122.315 120.400 0.060 0.000 2.034 17 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 17 K C 1.470 178.097 176.600 0.045 0.000 1.051 17 K CA 2.104 58.419 56.287 0.047 0.000 0.931 17 K CB -1.284 31.235 32.500 0.032 0.000 0.715 17 K HN 0.646 nan 8.250 nan 0.000 0.446 18 D N 1.299 121.725 120.400 0.044 0.000 2.137 18 D HA -0.266 4.374 4.640 -0.000 0.000 0.189 18 D C 1.741 178.064 176.300 0.037 0.000 0.998 18 D CA 1.516 55.538 54.000 0.036 0.000 0.839 18 D CB -0.691 40.132 40.800 0.037 0.000 0.962 18 D HN 0.380 nan 8.370 nan 0.000 0.446 19 Q N 0.601 120.436 119.800 0.058 0.000 2.234 19 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 19 Q C 2.198 178.217 176.000 0.032 0.000 0.980 19 Q CA 1.023 56.854 55.803 0.046 0.000 0.869 19 Q CB -0.165 28.630 28.738 0.095 0.000 0.912 19 Q HN 0.402 nan 8.270 nan 0.000 0.436 20 K N 0.160 120.591 120.400 0.051 0.000 2.167 20 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 20 K C 2.038 178.650 176.600 0.020 0.000 1.052 20 K CA 0.802 57.113 56.287 0.039 0.000 0.956 20 K CB 0.039 32.570 32.500 0.052 0.000 0.735 20 K HN 0.141 nan 8.250 nan 0.000 0.451 21 A N 1.250 124.081 122.820 0.019 0.000 1.897 21 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 21 A C 2.306 179.891 177.584 0.001 0.000 1.181 21 A CA 1.481 53.525 52.037 0.010 0.000 0.620 21 A CB -0.573 18.434 19.000 0.012 0.000 0.821 21 A HN 0.299 nan 8.150 nan 0.000 0.443 22 A N 0.108 122.926 122.820 -0.003 0.000 1.903 22 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 22 A C 2.156 179.727 177.584 -0.022 0.000 1.191 22 A CA 1.849 53.876 52.037 -0.016 0.000 0.638 22 A CB -0.811 18.172 19.000 -0.028 0.000 0.823 22 A HN 0.480 nan 8.150 nan 0.000 0.451 23 L N -0.917 120.293 121.223 -0.022 0.000 2.042 23 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 23 L C 2.597 179.459 176.870 -0.013 0.000 1.076 23 L CA 2.073 56.900 54.840 -0.022 0.000 0.749 23 L CB -0.346 41.702 42.059 -0.019 0.000 0.893 23 L HN 0.488 nan 8.230 nan 0.000 0.432 24 K N 0.069 120.466 120.400 -0.006 0.000 2.057 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 24 K C 2.114 178.711 176.600 -0.006 0.000 1.049 24 K CA 1.323 57.608 56.287 -0.003 0.000 0.931 24 K CB -0.167 32.334 32.500 0.002 0.000 0.714 24 K HN 0.256 nan 8.250 nan 0.000 0.440 25 A N 0.884 123.699 122.820 -0.008 0.000 1.908 25 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 25 A C 2.081 179.657 177.584 -0.012 0.000 1.181 25 A CA 1.521 53.553 52.037 -0.009 0.000 0.627 25 A CB -0.633 18.361 19.000 -0.010 0.000 0.818 25 A HN 0.336 nan 8.150 nan 0.000 0.445 26 L N -1.920 119.294 121.223 -0.016 0.000 2.156 26 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 26 L C 1.757 178.618 176.870 -0.014 0.000 1.095 26 L CA 0.809 55.638 54.840 -0.018 0.000 0.770 26 L CB -0.432 41.612 42.059 -0.026 0.000 0.914 26 L HN 0.616 nan 8.230 nan 0.000 0.439 27 G N 0.295 109.088 108.800 -0.012 0.000 2.135 27 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.183 27 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.183 27 G C -0.137 174.758 174.900 -0.009 0.000 1.004 27 G CA -0.600 44.495 45.100 -0.009 0.000 0.677 27 G HN 0.128 nan 8.290 nan 0.000 0.512 28 L N 0.423 121.640 121.223 -0.011 0.000 2.255 28 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 28 L C 1.539 178.406 176.870 -0.005 0.000 1.046 28 L CA -0.740 54.094 54.840 -0.010 0.000 0.816 28 L CB 0.961 43.010 42.059 -0.017 0.000 1.197 28 L HN 0.222 nan 8.230 nan 0.000 0.427 29 R N 2.071 122.570 120.500 -0.002 0.000 2.013 29 R HA 0.287 4.627 4.340 -0.000 0.000 0.198 29 R C 0.204 176.506 176.300 0.004 0.000 1.407 29 R CA -0.390 55.711 56.100 0.002 0.000 1.140 29 R CB 0.171 30.472 30.300 0.002 0.000 1.011 29 R HN 0.456 nan 8.270 nan 0.000 0.472 30 R N 1.884 122.386 120.500 0.003 0.000 2.543 30 R HA 0.169 4.509 4.340 -0.000 0.000 0.277 30 R C 0.061 176.364 176.300 0.004 0.000 1.074 30 R CA -0.232 55.871 56.100 0.005 0.000 1.076 30 R CB 0.485 30.787 30.300 0.003 0.000 0.993 30 R HN 0.115 nan 8.270 nan 0.000 0.459 31 L N 2.894 124.121 121.223 0.007 0.000 2.483 31 L HA -0.170 4.170 4.340 -0.000 0.000 0.277 31 L C 0.815 177.687 176.870 0.004 0.000 1.248 31 L CA 0.517 55.361 54.840 0.007 0.000 0.825 31 L CB 0.274 42.340 42.059 0.012 0.000 1.096 31 L HN 0.758 nan 8.230 nan 0.000 0.512 32 Q N -0.746 119.055 119.800 0.002 0.000 2.305 32 Q HA -0.269 4.071 4.340 -0.000 0.000 0.203 32 Q C 0.064 176.063 176.000 -0.002 0.000 0.663 32 Q CA 1.404 57.207 55.803 0.001 0.000 1.389 32 Q CB -1.354 27.385 28.738 0.003 0.000 1.566 32 Q HN 0.765 nan 8.270 nan 0.000 0.755 33 Q N 1.165 120.964 119.800 -0.003 0.000 2.288 33 Q HA 0.297 4.637 4.340 -0.000 0.000 0.258 33 Q C -0.535 175.461 176.000 -0.007 0.000 0.957 33 Q CA 0.060 55.861 55.803 -0.004 0.000 0.919 33 Q CB 0.702 29.438 28.738 -0.003 0.000 1.185 33 Q HN 0.176 nan 8.270 nan 0.000 0.408 34 E N 3.272 123.468 120.200 -0.007 0.000 2.318 34 E HA 0.436 4.786 4.350 -0.000 0.000 0.265 34 E C -0.725 175.869 176.600 -0.009 0.000 1.069 34 E CA -0.516 55.879 56.400 -0.009 0.000 0.893 34 E CB 1.398 31.094 29.700 -0.007 0.000 1.076 34 E HN 0.437 nan 8.360 nan 0.000 0.414 35 R N 0.885 121.378 120.500 -0.011 0.000 2.522 35 R HA 0.206 4.546 4.340 -0.000 0.000 0.273 35 R C -1.596 174.697 176.300 -0.012 0.000 1.133 35 R CA -0.496 55.598 56.100 -0.011 0.000 0.969 35 R CB 1.581 31.874 30.300 -0.012 0.000 1.235 35 R HN 0.409 nan 8.270 nan 0.000 0.433 36 V N 3.136 123.043 119.914 -0.010 0.000 2.318 36 V HA 0.556 4.676 4.120 -0.000 0.000 0.271 36 V C -0.381 175.707 176.094 -0.010 0.000 1.030 36 V CA -0.644 61.650 62.300 -0.010 0.000 0.844 36 V CB 0.850 32.668 31.823 -0.008 0.000 1.015 36 V HN 0.499 nan 8.190 nan 0.000 0.460 37 L N 2.661 123.877 121.223 -0.012 0.000 2.346 37 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 37 L C 0.224 177.088 176.870 -0.011 0.000 1.007 37 L CA -0.878 53.955 54.840 -0.012 0.000 0.818 37 L CB 1.946 43.996 42.059 -0.014 0.000 1.284 37 L HN 0.505 nan 8.230 nan 0.000 0.424 38 E N 1.180 121.374 120.200 -0.010 0.000 2.529 38 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 38 E C -0.463 176.131 176.600 -0.010 0.000 0.966 38 E CA 0.331 56.726 56.400 -0.009 0.000 0.937 38 E CB 0.324 30.019 29.700 -0.008 0.000 0.923 38 E HN 0.312 nan 8.360 nan 0.000 0.468 39 D N 2.857 123.250 120.400 -0.010 0.000 2.508 39 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 39 D C -0.678 175.616 176.300 -0.010 0.000 1.171 39 D CA -0.059 53.935 54.000 -0.011 0.000 1.006 39 D CB -0.222 40.572 40.800 -0.011 0.000 1.073 39 D HN 0.345 nan 8.370 nan 0.000 0.513 40 T N 0.551 115.099 114.554 -0.010 0.000 2.952 40 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 40 T C -1.845 172.848 174.700 -0.010 0.000 1.024 40 T CA -1.907 60.187 62.100 -0.009 0.000 1.029 40 T CB 1.980 70.844 68.868 -0.008 0.000 1.094 40 T HN -0.123 nan 8.240 nan 0.000 0.515 41 P HA 0.057 nan 4.420 nan 0.000 0.218 41 P C 1.596 178.890 177.300 -0.011 0.000 1.149 41 P CA 1.346 64.440 63.100 -0.010 0.000 0.817 41 P CB -0.269 31.426 31.700 -0.008 0.000 0.785 42 A N 0.145 122.959 122.820 -0.010 0.000 1.873 42 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 42 A C 2.080 179.656 177.584 -0.014 0.000 1.193 42 A CA 1.896 53.927 52.037 -0.010 0.000 0.629 42 A CB -1.582 17.413 19.000 -0.009 0.000 0.826 42 A HN 0.043 nan 8.150 nan 0.000 0.447 43 I N -0.748 119.813 120.570 -0.014 0.000 2.202 43 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 43 I C 2.519 178.622 176.117 -0.022 0.000 1.091 43 I CA 1.324 62.613 61.300 -0.018 0.000 1.368 43 I CB -1.589 36.401 38.000 -0.017 0.000 1.058 43 I HN 0.344 nan 8.210 nan 0.000 0.410 44 R N 0.867 121.354 120.500 -0.021 0.000 2.115 44 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 44 R C 2.450 178.733 176.300 -0.028 0.000 1.133 44 R CA 1.959 58.044 56.100 -0.024 0.000 0.935 44 R CB -1.032 29.256 30.300 -0.019 0.000 0.853 44 R HN 0.490 nan 8.270 nan 0.000 0.433 45 G N 0.490 109.277 108.800 -0.023 0.000 2.574 45 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.220 45 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.220 45 G C 1.070 175.951 174.900 -0.032 0.000 1.173 45 G CA 1.690 46.776 45.100 -0.023 0.000 0.772 45 G HN 0.446 nan 8.290 nan 0.000 0.585 46 N N -0.238 118.443 118.700 -0.033 0.000 2.080 46 N HA -0.068 4.672 4.740 -0.000 0.000 0.189 46 N C 2.290 177.763 175.510 -0.062 0.000 1.036 46 N CA 1.206 54.231 53.050 -0.042 0.000 0.846 46 N CB -0.141 38.326 38.487 -0.033 0.000 1.015 46 N HN 0.195 nan 8.380 nan 0.000 0.423 47 V N 1.959 121.839 119.914 -0.056 0.000 2.453 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 47 V C 2.070 178.111 176.094 -0.088 0.000 1.068 47 V CA 1.568 63.827 62.300 -0.070 0.000 1.070 47 V CB -0.602 31.189 31.823 -0.053 0.000 0.664 47 V HN 0.311 nan 8.190 nan 0.000 0.461 48 E N 0.628 120.786 120.200 -0.071 0.000 2.038 48 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 48 E C 2.221 178.754 176.600 -0.111 0.000 1.000 48 E CA 1.616 57.971 56.400 -0.075 0.000 0.803 48 E CB -0.328 29.344 29.700 -0.047 0.000 0.750 48 E HN 0.631 nan 8.360 nan 0.000 0.448 49 K N 0.995 121.336 120.400 -0.099 0.000 2.152 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 49 K C 1.802 178.270 176.600 -0.220 0.000 1.048 49 K CA 1.443 57.670 56.287 -0.100 0.000 0.933 49 K CB 0.164 32.631 32.500 -0.055 0.000 0.721 49 K HN 0.114 nan 8.250 nan 0.000 0.447 50 V N -2.890 116.852 119.914 -0.288 0.000 3.444 50 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 50 V C 1.590 177.313 176.094 -0.618 0.000 1.371 50 V CA 0.348 62.359 62.300 -0.481 0.000 1.141 50 V CB -0.151 31.524 31.823 -0.246 0.000 1.037 50 V HN 0.209 nan 8.190 nan 0.000 0.433 51 A N 2.421 124.955 122.820 -0.477 0.000 1.923 51 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 51 A C 2.018 179.439 177.584 -0.272 0.000 1.258 51 A CA 3.025 54.886 52.037 -0.294 0.000 0.670 51 A CB -1.223 17.669 19.000 -0.179 0.000 0.834 51 A HN 1.036 nan 8.150 nan 0.000 0.470 52 H N -1.021 118.002 119.070 -0.077 0.000 2.561 52 H HA 0.238 4.794 4.556 -0.000 0.000 0.278 52 H C 1.180 176.443 175.328 -0.108 0.000 1.014 52 H CA 1.250 57.253 56.048 -0.075 0.000 1.211 52 H CB -0.602 29.123 29.762 -0.061 0.000 1.365 52 H HN 0.471 nan 8.280 nan 0.000 0.594 53 L N -0.293 120.907 121.223 -0.039 0.000 2.638 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.232 53 L C -0.028 176.813 176.870 -0.048 0.000 1.099 53 L CA -0.258 54.563 54.840 -0.031 0.000 0.883 53 L CB 0.646 42.648 42.059 -0.095 0.000 1.136 53 L HN 0.065 nan 8.230 nan 0.000 0.492 54 V N -0.470 119.400 119.914 -0.073 0.000 3.166 54 V HA 0.469 4.589 4.120 -0.000 0.000 0.317 54 V C -0.275 175.795 176.094 -0.040 0.000 1.136 54 V CA -0.750 61.514 62.300 -0.060 0.000 1.035 54 V CB 2.382 34.156 31.823 -0.082 0.000 1.110 54 V HN 0.121 nan 8.190 nan 0.000 0.450 55 R N 0.484 120.965 120.500 -0.032 0.000 2.500 55 R HA 0.615 4.955 4.340 -0.000 0.000 0.299 55 R C -1.704 174.582 176.300 -0.024 0.000 1.038 55 R CA -0.334 55.752 56.100 -0.023 0.000 0.903 55 R CB 2.059 32.351 30.300 -0.014 0.000 1.177 55 R HN 0.491 nan 8.270 nan 0.000 0.455 56 V N 2.465 122.364 119.914 -0.026 0.000 2.539 56 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 56 V C -0.103 175.980 176.094 -0.018 0.000 1.045 56 V CA -0.418 61.867 62.300 -0.024 0.000 0.945 56 V CB 1.780 33.585 31.823 -0.030 0.000 0.993 56 V HN 0.704 nan 8.190 nan 0.000 0.464 57 E N 3.041 123.232 120.200 -0.016 0.000 2.283 57 E HA 0.453 4.803 4.350 -0.000 0.000 0.258 57 E C -1.476 175.117 176.600 -0.011 0.000 0.893 57 E CA -0.538 55.855 56.400 -0.012 0.000 0.798 57 E CB 1.928 31.622 29.700 -0.010 0.000 1.242 57 E HN 0.475 nan 8.360 nan 0.000 0.414 58 V N 4.094 124.002 119.914 -0.011 0.000 2.555 58 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 58 V C 0.091 176.180 176.094 -0.008 0.000 1.044 58 V CA -0.144 62.151 62.300 -0.010 0.000 1.026 58 V CB 0.965 32.782 31.823 -0.009 0.000 0.981 58 V HN 0.480 nan 8.190 nan 0.000 0.480 59 V N 2.914 122.823 119.914 -0.008 0.000 3.178 59 V HA 0.969 5.089 4.120 -0.000 0.000 0.302 59 V C -0.094 175.996 176.094 -0.006 0.000 1.262 59 V CA 0.393 62.689 62.300 -0.007 0.000 1.030 59 V CB 2.228 34.047 31.823 -0.007 0.000 1.074 59 V HN 1.204 nan 8.190 nan 0.000 0.438 60 E N 0.000 120.197 120.200 -0.005 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