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 2e6x_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKDLLDKLGQ HLVWRXGRAE DEDVLVVRVG LASATPRFRE LPRLLNLPEA DATA SEQUENCE EXRRLVQEGR VRVEWVEE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.643 176.600 0.072 0.000 1.382 2 E CA 0.000 56.443 56.400 0.072 0.000 0.976 2 E CB 0.000 29.765 29.700 0.108 0.000 0.812 3 K N 1.510 121.962 120.400 0.088 0.000 2.063 3 K HA -0.138 4.183 4.320 0.002 0.000 0.208 3 K C 1.613 178.234 176.600 0.035 0.000 1.048 3 K CA 1.990 58.325 56.287 0.081 0.000 0.928 3 K CB -1.167 31.397 32.500 0.106 0.000 0.713 3 K HN 0.327 nan 8.250 nan 0.000 0.442 4 D N 0.209 120.630 120.400 0.035 0.000 2.084 4 D HA -0.128 4.513 4.640 0.002 0.000 0.194 4 D C 2.036 178.340 176.300 0.007 0.000 0.990 4 D CA 1.577 55.590 54.000 0.022 0.000 0.826 4 D CB -0.227 40.588 40.800 0.024 0.000 0.971 4 D HN 0.264 nan 8.370 nan 0.000 0.453 5 L N 1.385 122.614 121.223 0.011 0.000 1.971 5 L HA -0.185 4.156 4.340 0.002 0.000 0.215 5 L C 2.372 179.232 176.870 -0.016 0.000 1.072 5 L CA 1.563 56.404 54.840 0.003 0.000 0.758 5 L CB -0.852 41.214 42.059 0.012 0.000 0.889 5 L HN 0.011 nan 8.230 nan 0.000 0.433 6 L N -0.451 120.758 121.223 -0.024 0.000 2.127 6 L HA -0.239 4.102 4.340 0.002 0.000 0.211 6 L C 2.265 179.048 176.870 -0.146 0.000 1.089 6 L CA 1.577 56.378 54.840 -0.064 0.000 0.757 6 L CB -0.831 41.195 42.059 -0.054 0.000 0.899 6 L HN 0.450 nan 8.230 nan 0.000 0.434 7 D N 0.057 120.369 120.400 -0.147 0.000 2.178 7 D HA -0.174 4.467 4.640 0.002 0.000 0.201 7 D C 2.053 178.313 176.300 -0.066 0.000 0.980 7 D CA 0.965 54.861 54.000 -0.173 0.000 0.842 7 D CB 0.221 40.994 40.800 -0.044 0.000 0.948 7 D HN -0.002 nan 8.370 nan 0.000 0.472 8 K N -0.145 120.235 120.400 -0.035 0.000 2.283 8 K HA 0.015 4.336 4.320 0.002 0.000 0.202 8 K C 1.597 178.191 176.600 -0.010 0.000 1.048 8 K CA 0.448 56.729 56.287 -0.009 0.000 0.948 8 K CB -0.088 32.410 32.500 -0.003 0.000 0.742 8 K HN 0.361 nan 8.250 nan 0.000 0.458 9 L N -0.186 121.021 121.223 -0.027 0.000 2.628 9 L HA 0.184 4.525 4.340 0.002 0.000 0.229 9 L C 0.744 177.605 176.870 -0.015 0.000 1.137 9 L CA 0.116 54.946 54.840 -0.016 0.000 0.909 9 L CB -0.048 42.001 42.059 -0.017 0.000 1.137 9 L HN 0.274 nan 8.230 nan 0.000 0.470 10 G N 0.493 109.276 108.800 -0.027 0.000 2.176 10 G HA2 -0.266 3.695 3.960 0.002 0.000 0.252 10 G HA3 -0.266 3.695 3.960 0.002 0.000 0.252 10 G C 0.031 174.924 174.900 -0.011 0.000 1.024 10 G CA 0.012 45.126 45.100 0.024 0.000 0.755 10 G HN 0.465 nan 8.290 nan 0.000 0.507 11 Q N -0.881 118.796 119.800 -0.205 0.000 2.345 11 Q HA 0.698 5.039 4.340 0.002 0.000 0.268 11 Q C -0.855 174.830 176.000 -0.525 0.000 1.054 11 Q CA -0.811 54.890 55.803 -0.170 0.000 0.835 11 Q CB 1.579 30.285 28.738 -0.054 0.000 1.339 11 Q HN 0.590 nan 8.270 nan 0.000 0.447 12 H N 0.311 119.393 119.070 0.020 0.000 2.877 12 H HA 0.382 4.938 4.556 0.001 0.000 0.347 12 H C -1.051 174.260 175.328 -0.028 0.000 1.042 12 H CA -0.506 55.550 56.048 0.013 0.000 1.276 12 H CB 1.109 30.876 29.762 0.007 0.000 1.681 12 H HN 0.341 nan 8.280 nan 0.000 0.521 13 L N 2.654 123.900 121.223 0.037 0.000 2.375 13 L HA 0.470 4.811 4.340 0.002 0.000 0.271 13 L C -0.266 176.495 176.870 -0.181 0.000 1.107 13 L CA -0.981 53.770 54.840 -0.149 0.000 0.806 13 L CB 1.000 42.901 42.059 -0.263 0.000 1.146 13 L HN 0.300 nan 8.230 nan 0.000 0.447 14 V N 1.216 120.913 119.914 -0.362 0.000 2.459 14 V HA 0.376 4.497 4.120 0.002 0.000 0.295 14 V C -0.912 174.879 176.094 -0.504 0.000 1.029 14 V CA -0.457 61.599 62.300 -0.408 0.000 0.874 14 V CB 1.586 33.000 31.823 -0.682 0.000 0.985 14 V HN 0.582 nan 8.190 nan 0.000 0.438 15 W N 4.618 125.773 121.300 -0.242 0.000 2.666 15 W HA 0.820 5.481 4.660 0.001 0.000 0.334 15 W C 0.180 176.628 176.519 -0.117 0.000 1.051 15 W CA -0.627 56.654 57.345 -0.108 0.000 1.224 15 W CB 1.615 31.050 29.460 -0.042 0.000 1.405 15 W HN 0.292 nan 8.180 nan 0.000 0.513 19 R N 0.197 120.715 120.500 0.030 0.000 2.438 19 R HA 0.606 4.947 4.340 0.002 0.000 0.287 19 R C 0.649 176.964 176.300 0.025 0.000 1.077 19 R CA 0.145 56.260 56.100 0.026 0.000 1.034 19 R CB 0.763 31.075 30.300 0.020 0.000 0.993 19 R HN 0.856 nan 8.270 nan 0.000 0.459 20 A N 3.520 126.355 122.820 0.024 0.000 2.445 20 A HA 0.075 4.396 4.320 0.002 0.000 0.242 20 A C -0.095 177.498 177.584 0.016 0.000 1.075 20 A CA -0.208 51.841 52.037 0.020 0.000 0.777 20 A CB 0.346 19.357 19.000 0.018 0.000 1.013 20 A HN 0.873 nan 8.150 nan 0.000 0.493 21 E N 0.127 120.335 120.200 0.014 0.000 2.366 21 E HA 0.179 4.530 4.350 0.002 0.000 0.266 21 E C -0.498 176.108 176.600 0.009 0.000 1.051 21 E CA -0.095 56.312 56.400 0.011 0.000 0.884 21 E CB 0.314 30.020 29.700 0.010 0.000 1.006 21 E HN 0.665 nan 8.360 nan 0.000 0.417 22 D N 1.803 122.208 120.400 0.008 0.000 2.882 22 D HA -0.199 4.442 4.640 0.002 0.000 0.229 22 D C -0.990 175.315 176.300 0.008 0.000 1.167 22 D CA 1.416 55.420 54.000 0.007 0.000 0.759 22 D CB -0.626 40.177 40.800 0.006 0.000 1.088 22 D HN 0.480 nan 8.370 nan 0.000 0.425 23 E N -1.162 119.044 120.200 0.009 0.000 2.413 23 E HA 0.283 4.634 4.350 0.002 0.000 0.277 23 E C -0.672 175.935 176.600 0.011 0.000 0.958 23 E CA -0.744 55.662 56.400 0.010 0.000 0.779 23 E CB 1.085 30.791 29.700 0.011 0.000 1.278 23 E HN -0.012 nan 8.360 nan 0.000 0.456 24 D N 0.269 120.676 120.400 0.011 0.000 2.889 24 D HA 0.167 4.808 4.640 0.002 0.000 0.243 24 D C -0.109 176.199 176.300 0.014 0.000 1.270 24 D CA -0.249 53.758 54.000 0.012 0.000 0.838 24 D CB 0.110 40.916 40.800 0.010 0.000 1.040 24 D HN 0.139 nan 8.370 nan 0.000 0.480 25 V N -3.067 116.857 119.914 0.017 0.000 3.040 25 V HA 0.623 4.744 4.120 0.002 0.000 0.312 25 V C -0.695 175.414 176.094 0.024 0.000 1.115 25 V CA -1.475 60.837 62.300 0.020 0.000 0.998 25 V CB 1.936 33.772 31.823 0.021 0.000 1.042 25 V HN 0.089 nan 8.190 nan 0.000 0.433 26 L N 2.790 124.030 121.223 0.028 0.000 2.312 26 L HA 0.763 5.104 4.340 0.002 0.000 0.281 26 L C -0.335 176.562 176.870 0.044 0.000 1.070 26 L CA 0.188 55.049 54.840 0.035 0.000 0.805 26 L CB 1.456 43.536 42.059 0.035 0.000 1.174 26 L HN 0.675 nan 8.230 nan 0.000 0.434 27 V N 5.418 125.363 119.914 0.052 0.000 2.555 27 V HA 0.549 4.670 4.120 0.002 0.000 0.302 27 V C -0.563 175.585 176.094 0.090 0.000 1.038 27 V CA -0.725 61.612 62.300 0.062 0.000 0.887 27 V CB 1.890 33.742 31.823 0.049 0.000 0.991 27 V HN 0.516 nan 8.190 nan 0.000 0.434 28 V N 5.574 125.557 119.914 0.115 0.000 2.444 28 V HA 0.534 4.654 4.120 0.002 0.000 0.294 28 V C -0.065 176.130 176.094 0.167 0.000 1.022 28 V CA -0.667 61.741 62.300 0.179 0.000 0.850 28 V CB 1.785 33.746 31.823 0.231 0.000 0.992 28 V HN 0.814 nan 8.190 nan 0.000 0.426 29 R N 2.845 123.460 120.500 0.190 0.000 2.514 29 R HA 0.838 5.179 4.340 0.002 0.000 0.301 29 R C -1.267 175.126 176.300 0.156 0.000 0.962 29 R CA -0.560 55.607 56.100 0.111 0.000 0.882 29 R CB 2.354 32.715 30.300 0.103 0.000 1.143 29 R HN 0.488 nan 8.270 nan 0.000 0.452 30 V N 1.634 121.473 119.914 -0.124 0.000 2.971 30 V HA 0.937 5.058 4.120 0.002 0.000 0.309 30 V C -0.856 174.804 176.094 -0.723 0.000 1.130 30 V CA -0.151 61.884 62.300 -0.442 0.000 0.964 30 V CB 2.150 33.481 31.823 -0.819 0.000 1.029 30 V HN 0.939 nan 8.190 nan 0.000 0.427 31 G N 3.788 112.155 108.800 -0.721 0.000 2.356 31 G HA2 0.409 4.369 3.960 0.002 0.000 0.294 31 G HA3 0.409 4.369 3.960 0.002 0.000 0.294 31 G C -1.695 172.935 174.900 -0.450 0.000 1.423 31 G CA -0.863 43.628 45.100 -1.016 0.000 0.806 31 G HN 0.879 nan 8.290 nan 0.000 0.527 32 L N 0.714 121.770 121.223 -0.278 0.000 2.464 32 L HA 0.403 4.744 4.340 0.002 0.000 0.264 32 L C 2.277 179.131 176.870 -0.026 0.000 1.199 32 L CA 0.007 54.807 54.840 -0.068 0.000 0.818 32 L CB 0.882 42.964 42.059 0.038 0.000 1.102 32 L HN 0.854 nan 8.230 nan 0.000 0.473 33 A N 0.898 123.717 122.820 -0.002 0.000 2.032 33 A HA -0.199 4.122 4.320 0.002 0.000 0.221 33 A C 2.276 179.867 177.584 0.013 0.000 1.165 33 A CA 1.993 54.023 52.037 -0.011 0.000 0.645 33 A CB -0.781 18.226 19.000 0.012 0.000 0.807 33 A HN 0.905 nan 8.150 nan 0.000 0.453 34 S N -0.419 115.300 115.700 0.031 0.000 2.474 34 S HA 0.174 4.645 4.470 0.002 0.000 0.235 34 S C 1.623 176.250 174.600 0.044 0.000 0.997 34 S CA 0.955 59.176 58.200 0.034 0.000 0.949 34 S CB -0.397 62.825 63.200 0.037 0.000 0.766 34 S HN 0.928 nan 8.310 nan 0.000 0.517 35 A N 0.991 123.850 122.820 0.065 0.000 2.278 35 A HA 0.287 4.608 4.320 0.002 0.000 0.212 35 A C 1.928 179.651 177.584 0.230 0.000 1.213 35 A CA 0.596 52.680 52.037 0.078 0.000 0.840 35 A CB -1.044 17.944 19.000 -0.020 0.000 0.866 35 A HN 0.459 nan 8.150 nan 0.000 0.489 36 T N 1.748 116.413 114.554 0.185 0.000 2.685 36 T HA -0.134 4.216 4.350 0.002 0.000 0.268 36 T C -0.288 174.507 174.700 0.160 0.000 1.034 36 T CA 2.302 64.495 62.100 0.155 0.000 1.149 36 T CB -0.896 67.977 68.868 0.008 0.000 0.860 36 T HN 0.440 nan 8.240 nan 0.000 0.449 37 P HA -0.004 nan 4.420 nan 0.000 0.217 37 P C 1.480 178.817 177.300 0.061 0.000 1.150 37 P CA 0.931 64.068 63.100 0.062 0.000 0.832 37 P CB 0.016 31.735 31.700 0.032 0.000 0.787 38 R N -0.856 119.668 120.500 0.040 0.000 2.096 38 R HA -0.105 4.236 4.340 0.002 0.000 0.235 38 R C 1.947 178.216 176.300 -0.052 0.000 1.127 38 R CA 1.503 57.577 56.100 -0.043 0.000 0.968 38 R CB -1.365 28.856 30.300 -0.132 0.000 0.861 38 R HN 0.064 nan 8.270 nan 0.000 0.440 39 F N 0.469 120.381 119.950 -0.064 0.000 2.161 39 F HA -0.144 4.384 4.527 0.002 0.000 0.300 39 F C 2.236 178.014 175.800 -0.037 0.000 1.089 39 F CA 1.515 59.479 58.000 -0.060 0.000 1.282 39 F CB -0.034 38.924 39.000 -0.069 0.000 1.010 39 F HN -0.007 nan 8.300 nan 0.000 0.485 40 R N -0.456 120.137 120.500 0.155 0.000 2.200 40 R HA -0.068 4.272 4.340 0.002 0.000 0.208 40 R C 1.990 178.316 176.300 0.043 0.000 1.033 40 R CA 0.679 56.829 56.100 0.083 0.000 1.000 40 R CB -0.321 30.015 30.300 0.059 0.000 0.906 40 R HN 0.265 nan 8.270 nan 0.000 0.462 41 E N 1.230 121.445 120.200 0.025 0.000 2.122 41 E HA 0.025 4.376 4.350 0.002 0.000 0.190 41 E C 0.718 177.312 176.600 -0.010 0.000 0.977 41 E CA 0.212 56.613 56.400 0.003 0.000 0.820 41 E CB 0.149 29.844 29.700 -0.008 0.000 0.770 41 E HN 0.157 nan 8.360 nan 0.000 0.462 42 L N 1.843 123.050 121.223 -0.026 0.000 2.472 42 L HA 0.040 4.381 4.340 0.002 0.000 0.273 42 L C -1.793 175.070 176.870 -0.012 0.000 1.254 42 L CA -1.360 53.458 54.840 -0.036 0.000 0.823 42 L CB -0.494 41.520 42.059 -0.076 0.000 1.096 42 L HN -0.018 nan 8.230 nan 0.000 0.521 43 P HA 0.046 nan 4.420 nan 0.000 0.268 43 P C -0.793 176.512 177.300 0.010 0.000 1.204 43 P CA -0.241 62.859 63.100 -0.000 0.000 0.768 43 P CB 0.415 32.113 31.700 -0.002 0.000 0.842 44 R N 3.374 123.883 120.500 0.015 0.000 2.538 44 R HA 0.089 4.430 4.340 0.002 0.000 0.282 44 R C -0.382 175.933 176.300 0.025 0.000 1.009 44 R CA 0.324 56.438 56.100 0.022 0.000 1.063 44 R CB -0.301 30.010 30.300 0.019 0.000 0.945 44 R HN 0.434 nan 8.270 nan 0.000 0.414 45 L N 5.603 126.847 121.223 0.034 0.000 2.379 45 L HA 0.379 4.720 4.340 0.002 0.000 0.269 45 L C -0.170 176.717 176.870 0.030 0.000 1.084 45 L CA -0.906 53.955 54.840 0.035 0.000 0.802 45 L CB 1.105 43.195 42.059 0.050 0.000 1.175 45 L HN 0.528 nan 8.230 nan 0.000 0.448 46 L N 1.671 122.909 121.223 0.025 0.000 2.322 46 L HA 0.414 4.755 4.340 0.002 0.000 0.279 46 L C -0.156 176.726 176.870 0.020 0.000 1.036 46 L CA -1.001 53.851 54.840 0.020 0.000 0.807 46 L CB 1.108 43.177 42.059 0.016 0.000 1.226 46 L HN 0.545 nan 8.230 nan 0.000 0.433 47 N N 3.047 121.758 118.700 0.017 0.000 2.416 47 N HA 0.502 5.243 4.740 0.002 0.000 0.246 47 N C -0.599 174.918 175.510 0.013 0.000 1.260 47 N CA -0.048 53.011 53.050 0.015 0.000 0.897 47 N CB 0.830 39.323 38.487 0.011 0.000 1.110 47 N HN 0.539 nan 8.380 nan 0.000 0.439 48 L N -2.034 119.196 121.223 0.011 0.000 2.540 48 L HA 0.735 5.076 4.340 0.002 0.000 0.256 48 L C -2.690 174.184 176.870 0.007 0.000 1.001 48 L CA -1.872 52.974 54.840 0.010 0.000 0.843 48 L CB 1.201 43.267 42.059 0.012 0.000 1.436 48 L HN 0.229 nan 8.230 nan 0.000 0.410 49 P HA 0.096 nan 4.420 nan 0.000 0.267 49 P C 0.382 177.683 177.300 0.002 0.000 1.200 49 P CA -0.220 62.882 63.100 0.003 0.000 0.772 49 P CB 0.751 32.452 31.700 0.003 0.000 0.855 50 E N 1.735 121.935 120.200 -0.000 0.000 2.085 50 E HA -0.269 4.082 4.350 0.002 0.000 0.194 50 E C 1.687 178.286 176.600 -0.001 0.000 0.994 50 E CA 1.488 57.887 56.400 -0.002 0.000 0.801 50 E CB -0.256 29.440 29.700 -0.005 0.000 0.743 50 E HN 0.537 nan 8.360 nan 0.000 0.453 51 A N 0.985 123.805 122.820 -0.001 0.000 1.940 51 A HA -0.185 4.136 4.320 0.002 0.000 0.219 51 A C 1.486 179.071 177.584 0.002 0.000 1.176 51 A CA 1.452 53.489 52.037 -0.000 0.000 0.631 51 A CB -0.417 18.583 19.000 0.000 0.000 0.814 51 A HN 0.372 nan 8.150 nan 0.000 0.446 55 R N 1.338 121.841 120.500 0.004 0.000 2.066 55 R HA 0.065 4.406 4.340 0.002 0.000 0.232 55 R C 2.133 178.438 176.300 0.008 0.000 1.131 55 R CA 1.512 57.615 56.100 0.006 0.000 0.955 55 R CB -0.219 30.084 30.300 0.005 0.000 0.851 55 R HN 0.098 nan 8.270 nan 0.000 0.432 56 L N 0.106 121.335 121.223 0.010 0.000 2.012 56 L HA -0.223 4.118 4.340 0.002 0.000 0.210 56 L C 2.401 179.281 176.870 0.015 0.000 1.073 56 L CA 1.258 56.106 54.840 0.014 0.000 0.748 56 L CB -0.506 41.563 42.059 0.016 0.000 0.891 56 L HN 0.074 nan 8.230 nan 0.000 0.431 57 V N -0.671 119.252 119.914 0.015 0.000 2.343 57 V HA -0.310 3.811 4.120 0.002 0.000 0.247 57 V C 2.428 178.530 176.094 0.014 0.000 1.051 57 V CA 1.854 64.164 62.300 0.016 0.000 1.036 57 V CB -0.513 31.318 31.823 0.013 0.000 0.654 57 V HN 0.439 nan 8.190 nan 0.000 0.451 58 Q N 0.596 120.402 119.800 0.010 0.000 2.124 58 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 58 Q C 2.001 178.007 176.000 0.009 0.000 0.977 58 Q CA 1.840 57.648 55.803 0.008 0.000 0.850 58 Q CB -0.282 28.459 28.738 0.005 0.000 0.901 58 Q HN 0.729 nan 8.270 nan 0.000 0.429 59 E N -1.695 118.511 120.200 0.010 0.000 2.481 59 E HA 0.122 4.473 4.350 0.002 0.000 0.195 59 E C 0.680 177.288 176.600 0.013 0.000 1.047 59 E CA 0.384 56.790 56.400 0.010 0.000 0.867 59 E CB 0.130 29.836 29.700 0.010 0.000 0.858 59 E HN 0.530 nan 8.360 nan 0.000 0.513 60 G N 2.163 110.972 108.800 0.015 0.000 2.143 60 G HA2 -0.329 3.632 3.960 0.002 0.000 0.249 60 G HA3 -0.329 3.632 3.960 0.002 0.000 0.249 60 G C 0.332 175.244 174.900 0.020 0.000 0.981 60 G CA -0.139 44.972 45.100 0.018 0.000 0.665 60 G HN 0.181 nan 8.290 nan 0.000 0.528 61 R N 0.031 120.543 120.500 0.019 0.000 4.071 61 R HA 0.479 4.820 4.340 0.002 0.000 0.220 61 R C -0.334 175.981 176.300 0.025 0.000 1.614 61 R CA 0.254 56.366 56.100 0.020 0.000 1.505 61 R CB 0.913 31.223 30.300 0.017 0.000 1.384 61 R HN 0.425 nan 8.270 nan 0.000 0.758 62 V N 1.455 121.388 119.914 0.031 0.000 2.932 62 V HA 0.528 4.649 4.120 0.002 0.000 0.307 62 V C -1.380 174.741 176.094 0.044 0.000 1.147 62 V CA -1.000 61.324 62.300 0.040 0.000 0.951 62 V CB 2.213 34.063 31.823 0.045 0.000 1.031 62 V HN 0.621 nan 8.190 nan 0.000 0.426 63 R N 4.584 125.114 120.500 0.049 0.000 2.686 63 R HA 0.883 5.224 4.340 0.002 0.000 0.286 63 R C -1.899 174.443 176.300 0.069 0.000 0.969 63 R CA -0.787 55.344 56.100 0.052 0.000 0.898 63 R CB 2.103 32.426 30.300 0.039 0.000 1.183 63 R HN 0.456 nan 8.270 nan 0.000 0.456 64 V N 2.273 122.236 119.914 0.082 0.000 2.459 64 V HA 0.360 4.480 4.120 0.002 0.000 0.295 64 V C -0.379 175.771 176.094 0.093 0.000 1.029 64 V CA -0.756 61.609 62.300 0.109 0.000 0.874 64 V CB 1.617 33.526 31.823 0.144 0.000 0.985 64 V HN 0.747 nan 8.190 nan 0.000 0.438 65 E N 3.113 123.357 120.200 0.074 0.000 2.210 65 E HA 0.221 4.572 4.350 0.002 0.000 0.266 65 E C -1.151 175.471 176.600 0.037 0.000 0.883 65 E CA -0.456 55.974 56.400 0.049 0.000 0.761 65 E CB 2.620 32.310 29.700 -0.017 0.000 1.156 65 E HN 0.790 nan 8.360 nan 0.000 0.412 66 W N 4.854 126.101 121.300 -0.088 0.000 2.335 66 W HA 0.296 4.957 4.660 0.001 0.000 0.306 66 W C -1.165 175.254 176.519 -0.167 0.000 1.216 66 W CA -0.422 56.855 57.345 -0.114 0.000 1.237 66 W CB 0.892 30.302 29.460 -0.083 0.000 1.243 66 W HN 0.127 nan 8.180 nan 0.000 0.493 67 V N 6.913 126.345 119.914 -0.803 0.000 2.394 67 V HA 0.233 4.354 4.120 0.002 0.000 0.282 67 V C -0.150 175.604 176.094 -0.567 0.000 1.031 67 V CA -0.464 61.419 62.300 -0.695 0.000 0.881 67 V CB 1.429 32.526 31.823 -1.211 0.000 0.982 67 V HN 0.452 nan 8.190 nan 0.000 0.451 68 E N 2.579 122.636 120.200 -0.237 0.000 2.227 68 E HA 0.387 4.738 4.350 0.002 0.000 0.268 68 E C -0.288 176.269 176.600 -0.072 0.000 0.907 68 E CA -0.676 55.683 56.400 -0.068 0.000 0.786 68 E CB 2.518 32.272 29.700 0.089 0.000 1.191 68 E HN 0.785 nan 8.360 nan 0.000 0.411 69 E N 0.000 120.183 120.200 -0.028 0.000 0.000 69 E HA 0.000 4.351 4.350 0.002 0.000 0.000 69 E CA 0.000 56.390 56.400 -0.017 0.000 0.000 69 E CB 0.000 29.705 29.700 0.008 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000