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_B DATA FIRST_RESID 2 DATA SEQUENCE EKDLLDKLGQ HLVWRXGRAE DEDVLVVRVG LASATPRFRE LPRLLNLPEA DATA SEQUENCE EXRRLVQEGR VRVEWVE 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 0.000 176.663 176.600 0.105 0.000 1.382 2 E CA 0.000 56.458 56.400 0.096 0.000 0.976 2 E CB 0.000 29.775 29.700 0.125 0.000 0.812 3 K N 1.522 121.993 120.400 0.118 0.000 2.103 3 K HA -0.032 4.287 4.320 -0.000 0.000 0.207 3 K C 1.361 178.014 176.600 0.090 0.000 1.048 3 K CA 1.818 58.178 56.287 0.122 0.000 0.930 3 K CB -0.332 32.240 32.500 0.122 0.000 0.716 3 K HN 0.224 nan 8.250 nan 0.000 0.444 4 D N 0.292 120.733 120.400 0.069 0.000 2.117 4 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 4 D C 1.824 178.155 176.300 0.052 0.000 0.982 4 D CA 0.734 54.766 54.000 0.052 0.000 0.828 4 D CB -0.242 40.583 40.800 0.041 0.000 0.967 4 D HN 0.041 nan 8.370 nan 0.000 0.464 5 L N 1.047 122.303 121.223 0.055 0.000 2.017 5 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 5 L C 2.186 179.091 176.870 0.057 0.000 1.073 5 L CA 1.450 56.321 54.840 0.050 0.000 0.745 5 L CB -0.787 41.300 42.059 0.048 0.000 0.894 5 L HN -0.014 nan 8.230 nan 0.000 0.432 6 L N -0.671 120.597 121.223 0.074 0.000 2.131 6 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 6 L C 2.381 179.301 176.870 0.083 0.000 1.092 6 L CA 1.364 56.253 54.840 0.083 0.000 0.759 6 L CB -0.840 41.282 42.059 0.107 0.000 0.903 6 L HN 0.378 nan 8.230 nan 0.000 0.435 7 D N 0.315 120.763 120.400 0.081 0.000 2.117 7 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 7 D C 2.078 178.410 176.300 0.052 0.000 0.987 7 D CA 1.182 55.224 54.000 0.069 0.000 0.829 7 D CB 0.244 41.076 40.800 0.053 0.000 0.961 7 D HN 0.099 nan 8.370 nan 0.000 0.460 8 K N 0.362 120.788 120.400 0.045 0.000 2.209 8 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 8 K C 1.758 178.379 176.600 0.036 0.000 1.048 8 K CA 0.363 56.670 56.287 0.035 0.000 0.940 8 K CB -0.240 32.278 32.500 0.030 0.000 0.729 8 K HN 0.221 nan 8.250 nan 0.000 0.451 9 L N -0.633 120.615 121.223 0.043 0.000 2.627 9 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 9 L C 0.631 177.528 176.870 0.045 0.000 1.150 9 L CA 0.183 55.047 54.840 0.040 0.000 0.917 9 L CB -0.348 41.735 42.059 0.040 0.000 1.104 9 L HN 0.367 nan 8.230 nan 0.000 0.445 10 G N 1.188 110.019 108.800 0.052 0.000 2.212 10 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.255 10 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.255 10 G C -0.049 174.901 174.900 0.083 0.000 1.062 10 G CA 0.501 45.636 45.100 0.059 0.000 0.815 10 G HN 0.571 nan 8.290 nan 0.000 0.497 11 Q N -0.859 119.005 119.800 0.107 0.000 2.630 11 Q HA 0.749 5.089 4.340 -0.000 0.000 0.295 11 Q C -0.810 175.307 176.000 0.196 0.000 0.944 11 Q CA -1.076 54.804 55.803 0.128 0.000 0.766 11 Q CB 1.728 30.499 28.738 0.055 0.000 1.471 11 Q HN 0.956 nan 8.270 nan 0.000 0.416 12 H N -0.469 118.619 119.070 0.030 0.000 3.008 12 H HA 0.603 5.159 4.556 -0.001 0.000 0.354 12 H C -1.507 173.822 175.328 0.002 0.000 1.252 12 H CA -0.936 55.131 56.048 0.033 0.000 1.117 12 H CB 1.086 30.868 29.762 0.034 0.000 1.857 12 H HN 0.616 nan 8.280 nan 0.000 0.547 13 L N 1.119 122.348 121.223 0.009 0.000 2.379 13 L HA 0.516 4.855 4.340 -0.000 0.000 0.269 13 L C -0.082 176.679 176.870 -0.183 0.000 1.084 13 L CA -1.235 53.500 54.840 -0.175 0.000 0.802 13 L CB 1.671 43.597 42.059 -0.222 0.000 1.175 13 L HN 0.292 nan 8.230 nan 0.000 0.448 14 V N 0.492 120.196 119.914 -0.350 0.000 2.555 14 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 14 V C -1.196 174.665 176.094 -0.388 0.000 1.038 14 V CA -0.475 61.623 62.300 -0.336 0.000 0.887 14 V CB 1.750 33.213 31.823 -0.601 0.000 0.991 14 V HN 0.580 nan 8.190 nan 0.000 0.434 15 W N 4.683 125.895 121.300 -0.147 0.000 2.702 15 W HA 0.824 5.483 4.660 -0.001 0.000 0.331 15 W C 0.129 176.614 176.519 -0.057 0.000 1.049 15 W CA -0.627 56.702 57.345 -0.028 0.000 1.230 15 W CB 1.604 31.063 29.460 -0.001 0.000 1.408 15 W HN 0.281 nan 8.180 nan 0.000 0.492 19 R N 0.264 120.781 120.500 0.029 0.000 2.390 19 R HA 0.591 4.931 4.340 -0.000 0.000 0.291 19 R C 0.672 176.986 176.300 0.023 0.000 1.070 19 R CA 0.109 56.223 56.100 0.025 0.000 1.014 19 R CB 0.818 31.130 30.300 0.019 0.000 1.007 19 R HN 0.869 nan 8.270 nan 0.000 0.466 20 A N 3.464 126.297 122.820 0.022 0.000 2.511 20 A HA 0.020 4.340 4.320 -0.000 0.000 0.242 20 A C 0.867 178.460 177.584 0.015 0.000 1.069 20 A CA -0.008 52.040 52.037 0.019 0.000 0.763 20 A CB 0.236 19.246 19.000 0.017 0.000 1.001 20 A HN 0.997 nan 8.150 nan 0.000 0.498 21 E N 1.511 121.719 120.200 0.013 0.000 2.130 21 E HA -0.202 4.147 4.350 -0.000 0.000 0.196 21 E C 1.124 177.729 176.600 0.009 0.000 0.998 21 E CA 1.758 58.165 56.400 0.011 0.000 0.806 21 E CB -0.010 29.695 29.700 0.010 0.000 0.738 21 E HN 0.922 nan 8.360 nan 0.000 0.459 22 D N 0.738 121.143 120.400 0.009 0.000 2.623 22 D HA 0.210 4.849 4.640 -0.000 0.000 0.252 22 D C -0.334 175.970 176.300 0.008 0.000 1.294 22 D CA -0.185 53.819 54.000 0.008 0.000 0.824 22 D CB 0.291 41.094 40.800 0.006 0.000 1.070 22 D HN 0.084 nan 8.370 nan 0.000 0.487 23 E N -0.410 119.795 120.200 0.010 0.000 2.352 23 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 23 E C -1.753 174.854 176.600 0.012 0.000 0.930 23 E CA -0.772 55.634 56.400 0.010 0.000 0.765 23 E CB 2.143 31.849 29.700 0.011 0.000 1.219 23 E HN 0.080 nan 8.360 nan 0.000 0.434 24 D N 2.340 122.747 120.400 0.011 0.000 2.619 24 D HA 0.226 4.866 4.640 -0.000 0.000 0.224 24 D C -1.468 174.840 176.300 0.014 0.000 1.133 24 D CA -0.001 54.006 54.000 0.012 0.000 1.017 24 D CB 0.408 41.214 40.800 0.010 0.000 1.077 24 D HN 0.163 nan 8.370 nan 0.000 0.503 25 V N 3.595 123.519 119.914 0.016 0.000 2.888 25 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 25 V C -1.398 174.710 176.094 0.024 0.000 1.114 25 V CA -1.139 61.173 62.300 0.020 0.000 0.940 25 V CB 1.906 33.741 31.823 0.020 0.000 1.021 25 V HN 0.288 nan 8.190 nan 0.000 0.426 26 L N 6.953 128.193 121.223 0.028 0.000 2.331 26 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 26 L C -0.573 176.324 176.870 0.044 0.000 1.106 26 L CA 0.477 55.338 54.840 0.035 0.000 0.824 26 L CB 1.455 43.535 42.059 0.036 0.000 1.142 26 L HN 0.535 nan 8.230 nan 0.000 0.443 27 V N 6.253 126.196 119.914 0.049 0.000 2.370 27 V HA 0.394 4.514 4.120 -0.000 0.000 0.283 27 V C -0.320 175.823 176.094 0.083 0.000 1.023 27 V CA -0.616 61.717 62.300 0.056 0.000 0.857 27 V CB 1.653 33.502 31.823 0.042 0.000 0.985 27 V HN 0.535 nan 8.190 nan 0.000 0.443 28 V N 6.786 126.762 119.914 0.103 0.000 2.328 28 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 28 V C 0.213 176.392 176.094 0.142 0.000 1.021 28 V CA -0.651 61.747 62.300 0.163 0.000 0.838 28 V CB 1.372 33.324 31.823 0.215 0.000 0.999 28 V HN 0.783 nan 8.190 nan 0.000 0.447 29 R N 3.084 123.674 120.500 0.149 0.000 2.407 29 R HA 0.827 5.167 4.340 -0.000 0.000 0.303 29 R C -1.094 175.248 176.300 0.071 0.000 0.981 29 R CA -0.527 55.604 56.100 0.051 0.000 0.905 29 R CB 2.261 32.583 30.300 0.038 0.000 1.099 29 R HN 0.491 nan 8.270 nan 0.000 0.459 30 V N 1.484 121.264 119.914 -0.222 0.000 3.012 30 V HA 0.906 5.026 4.120 -0.000 0.000 0.307 30 V C -0.926 174.626 176.094 -0.903 0.000 1.166 30 V CA -0.127 61.880 62.300 -0.488 0.000 0.974 30 V CB 2.174 33.509 31.823 -0.813 0.000 1.040 30 V HN 0.942 nan 8.190 nan 0.000 0.428 31 G N 3.741 112.026 108.800 -0.858 0.000 2.430 31 G HA2 0.436 4.396 3.960 -0.000 0.000 0.300 31 G HA3 0.436 4.396 3.960 -0.000 0.000 0.300 31 G C -1.696 172.867 174.900 -0.562 0.000 1.330 31 G CA -0.858 43.462 45.100 -1.300 0.000 0.813 31 G HN 0.903 nan 8.290 nan 0.000 0.487 32 L N 0.723 121.740 121.223 -0.344 0.000 2.452 32 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 32 L C 2.147 178.899 176.870 -0.197 0.000 1.188 32 L CA -0.074 54.658 54.840 -0.180 0.000 0.821 32 L CB 1.078 43.115 42.059 -0.037 0.000 1.102 32 L HN 0.814 nan 8.230 nan 0.000 0.470 33 A N 1.128 123.745 122.820 -0.338 0.000 2.024 33 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 33 A C 2.252 179.751 177.584 -0.142 0.000 1.164 33 A CA 1.779 53.619 52.037 -0.328 0.000 0.643 33 A CB -0.716 17.915 19.000 -0.615 0.000 0.806 33 A HN 0.906 nan 8.150 nan 0.000 0.451 34 S N -0.471 115.167 115.700 -0.104 0.000 2.469 34 S HA 0.144 4.613 4.470 -0.000 0.000 0.238 34 S C 1.505 176.098 174.600 -0.012 0.000 0.998 34 S CA 0.999 59.176 58.200 -0.039 0.000 0.957 34 S CB -0.357 62.832 63.200 -0.018 0.000 0.764 34 S HN 0.928 nan 8.310 nan 0.000 0.514 35 A N 0.815 123.633 122.820 -0.003 0.000 2.387 35 A HA 0.347 4.667 4.320 -0.000 0.000 0.234 35 A C 1.879 179.553 177.584 0.149 0.000 1.253 35 A CA 0.415 52.467 52.037 0.025 0.000 0.894 35 A CB -0.828 18.136 19.000 -0.059 0.000 0.963 35 A HN 0.432 nan 8.150 nan 0.000 0.508 36 T N 1.933 116.557 114.554 0.118 0.000 2.620 36 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 36 T C -0.228 174.573 174.700 0.168 0.000 1.044 36 T CA 2.386 64.558 62.100 0.121 0.000 1.161 36 T CB -1.159 67.684 68.868 -0.043 0.000 0.862 36 T HN 0.392 nan 8.240 nan 0.000 0.438 37 P HA -0.090 nan 4.420 nan 0.000 0.217 37 P C 1.460 178.803 177.300 0.071 0.000 1.148 37 P CA 1.069 64.205 63.100 0.061 0.000 0.828 37 P CB -0.005 31.713 31.700 0.030 0.000 0.783 38 R N -0.935 119.604 120.500 0.066 0.000 2.096 38 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 38 R C 1.875 178.166 176.300 -0.014 0.000 1.127 38 R CA 1.499 57.588 56.100 -0.019 0.000 0.968 38 R CB -1.463 28.764 30.300 -0.123 0.000 0.861 38 R HN 0.099 nan 8.270 nan 0.000 0.440 39 F N 0.555 120.456 119.950 -0.081 0.000 2.202 39 F HA -0.143 4.384 4.527 0.000 0.000 0.301 39 F C 2.197 177.970 175.800 -0.046 0.000 1.082 39 F CA 1.316 59.272 58.000 -0.074 0.000 1.313 39 F CB -0.113 38.839 39.000 -0.080 0.000 1.024 39 F HN -0.035 nan 8.300 nan 0.000 0.495 40 R N 0.365 120.960 120.500 0.159 0.000 2.153 40 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 40 R C 1.845 178.171 176.300 0.044 0.000 1.072 40 R CA 0.929 57.077 56.100 0.081 0.000 0.990 40 R CB -0.636 29.697 30.300 0.055 0.000 0.889 40 R HN 0.415 nan 8.270 nan 0.000 0.452 41 E N 0.661 120.878 120.200 0.028 0.000 2.158 41 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 41 E C 0.508 177.104 176.600 -0.008 0.000 0.982 41 E CA 0.158 56.560 56.400 0.004 0.000 0.823 41 E CB 0.064 29.759 29.700 -0.008 0.000 0.766 41 E HN 0.146 nan 8.360 nan 0.000 0.468 42 L N 2.028 123.239 121.223 -0.019 0.000 2.473 42 L HA 0.105 4.445 4.340 -0.000 0.000 0.268 42 L C -1.975 174.890 176.870 -0.008 0.000 1.215 42 L CA -1.882 52.940 54.840 -0.030 0.000 0.823 42 L CB -0.345 41.675 42.059 -0.065 0.000 1.099 42 L HN -0.143 nan 8.230 nan 0.000 0.483 43 P HA -0.021 nan 4.420 nan 0.000 0.265 43 P C -0.635 176.671 177.300 0.010 0.000 1.187 43 P CA -0.014 63.087 63.100 0.001 0.000 0.766 43 P CB 0.333 32.032 31.700 -0.002 0.000 0.820 44 R N 3.211 123.720 120.500 0.014 0.000 2.570 44 R HA 0.159 4.499 4.340 -0.000 0.000 0.277 44 R C -0.397 175.916 176.300 0.023 0.000 1.039 44 R CA -0.087 56.025 56.100 0.021 0.000 1.065 44 R CB -0.094 30.217 30.300 0.018 0.000 0.964 44 R HN 0.461 nan 8.270 nan 0.000 0.428 45 L N 5.126 126.368 121.223 0.031 0.000 2.375 45 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 45 L C -0.206 176.681 176.870 0.028 0.000 1.058 45 L CA -0.962 53.897 54.840 0.032 0.000 0.803 45 L CB 1.347 43.432 42.059 0.044 0.000 1.212 45 L HN 0.489 nan 8.230 nan 0.000 0.451 46 L N 1.373 122.610 121.223 0.024 0.000 2.322 46 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 46 L C -0.140 176.742 176.870 0.020 0.000 1.036 46 L CA -0.911 53.941 54.840 0.020 0.000 0.807 46 L CB 1.009 43.078 42.059 0.016 0.000 1.226 46 L HN 0.543 nan 8.230 nan 0.000 0.433 47 N N 3.442 122.152 118.700 0.017 0.000 2.479 47 N HA 0.479 5.219 4.740 -0.000 0.000 0.257 47 N C -0.645 174.873 175.510 0.012 0.000 1.232 47 N CA -0.029 53.029 53.050 0.015 0.000 0.920 47 N CB 1.191 39.685 38.487 0.011 0.000 1.105 47 N HN 0.507 nan 8.380 nan 0.000 0.444 48 L N -1.724 119.505 121.223 0.011 0.000 2.469 48 L HA 0.734 5.073 4.340 -0.000 0.000 0.256 48 L C -2.730 174.143 176.870 0.006 0.000 1.006 48 L CA -1.991 52.855 54.840 0.009 0.000 0.832 48 L CB 1.169 43.235 42.059 0.011 0.000 1.421 48 L HN 0.175 nan 8.230 nan 0.000 0.410 49 P HA 0.094 nan 4.420 nan 0.000 0.268 49 P C 0.463 177.764 177.300 0.001 0.000 1.205 49 P CA -0.206 62.895 63.100 0.002 0.000 0.771 49 P CB 0.714 32.415 31.700 0.001 0.000 0.858 50 E N 2.311 122.510 120.200 -0.002 0.000 2.097 50 E HA -0.268 4.081 4.350 -0.000 0.000 0.196 50 E C 1.575 178.173 176.600 -0.004 0.000 1.000 50 E CA 2.025 58.422 56.400 -0.005 0.000 0.804 50 E CB -0.269 29.426 29.700 -0.008 0.000 0.740 50 E HN 0.517 nan 8.360 nan 0.000 0.454 51 A N 1.042 123.860 122.820 -0.003 0.000 2.015 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 51 A C 1.562 179.146 177.584 -0.000 0.000 1.163 51 A CA 0.825 52.861 52.037 -0.002 0.000 0.646 51 A CB -0.271 18.728 19.000 -0.002 0.000 0.806 51 A HN 0.381 nan 8.150 nan 0.000 0.448 55 R N 1.310 121.812 120.500 0.003 0.000 2.080 55 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 55 R C 1.970 178.275 176.300 0.007 0.000 1.137 55 R CA 2.140 58.243 56.100 0.005 0.000 0.943 55 R CB -0.374 29.929 30.300 0.005 0.000 0.846 55 R HN 0.287 nan 8.270 nan 0.000 0.431 56 L N 0.182 121.411 121.223 0.010 0.000 2.079 56 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 56 L C 2.453 179.332 176.870 0.016 0.000 1.081 56 L CA 0.970 55.818 54.840 0.013 0.000 0.752 56 L CB -0.325 41.743 42.059 0.016 0.000 0.896 56 L HN 0.124 nan 8.230 nan 0.000 0.433 57 V N -0.614 119.309 119.914 0.014 0.000 2.358 57 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 57 V C 2.352 178.454 176.094 0.013 0.000 1.047 57 V CA 1.597 63.907 62.300 0.016 0.000 1.035 57 V CB -0.484 31.346 31.823 0.012 0.000 0.658 57 V HN 0.488 nan 8.190 nan 0.000 0.452 58 Q N -0.333 119.472 119.800 0.009 0.000 2.291 58 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 58 Q C 1.811 177.816 176.000 0.009 0.000 0.970 58 Q CA 1.202 57.010 55.803 0.007 0.000 0.876 58 Q CB -0.057 28.684 28.738 0.004 0.000 0.935 58 Q HN 0.694 nan 8.270 nan 0.000 0.455 59 E N -0.852 119.354 120.200 0.010 0.000 2.479 59 E HA 0.076 4.425 4.350 -0.000 0.000 0.193 59 E C 0.763 177.371 176.600 0.013 0.000 1.049 59 E CA 0.250 56.657 56.400 0.011 0.000 0.870 59 E CB 0.496 30.202 29.700 0.010 0.000 0.944 59 E HN 0.462 nan 8.360 nan 0.000 0.492 60 G N 2.446 111.255 108.800 0.016 0.000 2.168 60 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 60 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 60 G C 0.412 175.324 174.900 0.021 0.000 0.977 60 G CA 0.107 45.219 45.100 0.019 0.000 0.659 60 G HN 0.243 nan 8.290 nan 0.000 0.533 61 R N -0.057 120.455 120.500 0.020 0.000 4.496 61 R HA 0.487 4.827 4.340 -0.000 0.000 0.211 61 R C -0.161 176.154 176.300 0.026 0.000 1.738 61 R CA 0.277 56.390 56.100 0.020 0.000 1.528 61 R CB 0.852 31.162 30.300 0.017 0.000 1.414 61 R HN 0.390 nan 8.270 nan 0.000 0.812 62 V N 0.425 120.358 119.914 0.031 0.000 2.888 62 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 62 V C -1.334 174.787 176.094 0.045 0.000 1.114 62 V CA -1.092 61.232 62.300 0.041 0.000 0.940 62 V CB 2.358 34.210 31.823 0.047 0.000 1.021 62 V HN 0.498 nan 8.190 nan 0.000 0.426 63 R N 4.389 124.919 120.500 0.049 0.000 2.480 63 R HA 0.788 5.128 4.340 -0.000 0.000 0.306 63 R C -1.776 174.563 176.300 0.064 0.000 0.958 63 R CA -0.460 55.669 56.100 0.049 0.000 0.861 63 R CB 2.085 32.406 30.300 0.036 0.000 1.171 63 R HN 0.666 nan 8.270 nan 0.000 0.445 64 V N 4.062 124.021 119.914 0.074 0.000 2.472 64 V HA 0.359 4.479 4.120 -0.000 0.000 0.290 64 V C -0.322 175.818 176.094 0.076 0.000 1.037 64 V CA -0.477 61.880 62.300 0.095 0.000 0.908 64 V CB 1.656 33.555 31.823 0.127 0.000 0.985 64 V HN 0.818 nan 8.190 nan 0.000 0.454 65 E N 3.550 123.783 120.200 0.055 0.000 2.266 65 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 65 E C -1.355 175.254 176.600 0.016 0.000 0.879 65 E CA -0.608 55.810 56.400 0.030 0.000 0.762 65 E CB 2.588 32.271 29.700 -0.028 0.000 1.199 65 E HN 0.735 nan 8.360 nan 0.000 0.422 66 W N 4.352 125.581 121.300 -0.119 0.000 2.361 66 W HA 0.368 5.029 4.660 0.002 0.000 0.309 66 W C -1.381 175.008 176.519 -0.217 0.000 1.122 66 W CA -0.596 56.655 57.345 -0.156 0.000 1.208 66 W CB 1.234 30.625 29.460 -0.115 0.000 1.246 66 W HN 0.245 nan 8.180 nan 0.000 0.490 67 V N 5.639 124.986 119.914 -0.945 0.000 2.364 67 V HA 0.380 4.499 4.120 -0.000 0.000 0.272 67 V C 0.468 176.190 176.094 -0.619 0.000 1.036 67 V CA 0.002 61.818 62.300 -0.806 0.000 0.880 67 V CB 0.320 31.327 31.823 -1.360 0.000 0.991 67 V HN 0.667 nan 8.190 nan 0.000 0.460 68 E N 0.000 120.064 120.200 -0.227 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 68 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 68 E CB 0.000 29.785 29.700 0.142 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440