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 1i72_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQQP XXXQGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.710 177.584 0.209 0.000 1.274 4 A CA 0.000 52.109 52.037 0.120 0.000 0.836 4 A CB 0.000 19.064 19.000 0.107 0.000 0.831 5 H N -1.300 117.834 119.070 0.108 0.000 3.123 5 H HA 0.561 5.127 4.556 0.016 0.000 0.346 5 H C -2.361 173.109 175.328 0.237 0.000 1.138 5 H CA -0.297 55.835 56.048 0.140 0.000 1.273 5 H CB 1.661 31.479 29.762 0.095 0.000 1.926 5 H HN 0.636 nan 8.280 nan 0.000 0.524 6 F N 5.514 125.161 119.950 -0.505 0.000 2.665 6 F HA 0.530 5.068 4.527 0.018 0.000 0.308 6 F C -2.463 173.167 175.800 -0.284 0.000 1.112 6 F CA -0.796 56.979 58.000 -0.374 0.000 0.972 6 F CB 1.748 40.660 39.000 -0.147 0.000 1.295 6 F HN 0.409 nan 8.300 nan 0.000 0.440 7 F N 4.391 123.508 119.950 -1.388 0.000 2.585 7 F HA 0.425 4.967 4.527 0.025 0.000 0.319 7 F C -0.967 174.149 175.800 -1.141 0.000 1.165 7 F CA -0.555 56.897 58.000 -0.914 0.000 0.949 7 F CB 1.348 40.076 39.000 -0.454 0.000 1.218 7 F HN 0.520 nan 8.300 nan 0.000 0.453 8 E N 3.818 123.287 120.200 -1.219 0.000 1.932 8 E HA 0.304 4.671 4.350 0.029 0.000 0.275 8 E C 1.023 177.345 176.600 -0.463 0.000 1.159 8 E CA 0.429 56.456 56.400 -0.621 0.000 0.905 8 E CB 0.810 30.356 29.700 -0.257 0.000 1.059 8 E HN 0.790 nan 8.360 nan 0.000 0.400 9 G N 3.324 112.056 108.800 -0.114 0.000 2.422 9 G HA2 -0.160 3.818 3.960 0.029 0.000 0.218 9 G HA3 -0.160 3.818 3.960 0.029 0.000 0.218 9 G C 0.611 175.529 174.900 0.030 0.000 1.140 9 G CA 0.297 45.455 45.100 0.096 0.000 0.775 9 G HN 0.513 nan 8.290 nan 0.000 0.545 10 T N 2.126 116.678 114.554 -0.004 0.000 2.822 10 T HA 0.238 4.606 4.350 0.029 0.000 0.288 10 T C -0.006 174.687 174.700 -0.011 0.000 0.991 10 T CA 0.464 62.566 62.100 0.003 0.000 1.176 10 T CB 0.696 69.571 68.868 0.012 0.000 0.951 10 T HN 0.355 nan 8.240 nan 0.000 0.526 11 E N 2.404 122.606 120.200 0.003 0.000 2.283 11 E HA 0.383 4.750 4.350 0.029 0.000 0.267 11 E C -0.098 176.500 176.600 -0.002 0.000 1.045 11 E CA -0.728 55.673 56.400 0.000 0.000 0.884 11 E CB 0.947 30.654 29.700 0.011 0.000 1.106 11 E HN 0.422 nan 8.360 nan 0.000 0.408 12 K N 1.280 121.677 120.400 -0.005 0.000 2.213 12 K HA 0.449 4.787 4.320 0.029 0.000 0.270 12 K C -1.129 175.471 176.600 -0.002 0.000 1.002 12 K CA -0.880 55.405 56.287 -0.004 0.000 0.868 12 K CB 1.125 33.621 32.500 -0.007 0.000 1.093 12 K HN 0.197 nan 8.250 nan 0.000 0.454 13 L N 4.508 125.732 121.223 0.001 0.000 2.349 13 L HA 0.453 4.811 4.340 0.029 0.000 0.278 13 L C -1.722 175.149 176.870 0.002 0.000 0.996 13 L CA -0.887 53.953 54.840 0.001 0.000 0.825 13 L CB 1.394 43.457 42.059 0.007 0.000 1.243 13 L HN 0.554 nan 8.230 nan 0.000 0.412 14 L N 4.728 125.949 121.223 -0.004 0.000 2.333 14 L HA 0.658 5.015 4.340 0.029 0.000 0.280 14 L C -0.946 175.917 176.870 -0.011 0.000 1.004 14 L CA 0.056 54.895 54.840 -0.002 0.000 0.820 14 L CB 1.636 43.695 42.059 0.000 0.000 1.247 14 L HN 0.798 nan 8.230 nan 0.000 0.416 15 E N 4.121 124.319 120.200 -0.003 0.000 2.246 15 E HA 0.687 5.055 4.350 0.029 0.000 0.266 15 E C -2.022 174.564 176.600 -0.023 0.000 0.880 15 E CA -0.703 55.686 56.400 -0.018 0.000 0.762 15 E CB 1.975 31.698 29.700 0.040 0.000 1.180 15 E HN 0.492 nan 8.360 nan 0.000 0.416 16 V N 3.955 123.797 119.914 -0.119 0.000 2.709 16 V HA 0.458 4.595 4.120 0.029 0.000 0.308 16 V C -1.234 174.671 176.094 -0.316 0.000 1.062 16 V CA -0.824 61.349 62.300 -0.210 0.000 0.901 16 V CB 1.431 33.018 31.823 -0.392 0.000 1.003 16 V HN 0.670 nan 8.190 nan 0.000 0.425 17 W N 3.437 124.576 121.300 -0.269 0.000 2.429 17 W HA 0.756 5.434 4.660 0.029 0.000 0.314 17 W C -0.480 175.909 176.519 -0.216 0.000 1.062 17 W CA -0.411 56.861 57.345 -0.123 0.000 1.211 17 W CB 1.296 30.723 29.460 -0.055 0.000 1.305 17 W HN 0.371 nan 8.180 nan 0.000 0.476 18 F N 2.222 122.280 119.950 0.180 0.000 2.450 18 F HA 0.687 5.231 4.527 0.029 0.000 0.328 18 F C 0.880 176.758 175.800 0.129 0.000 1.068 18 F CA -0.376 57.700 58.000 0.126 0.000 1.007 18 F CB 1.744 40.787 39.000 0.072 0.000 1.251 18 F HN 0.266 nan 8.300 nan 0.000 0.492 19 S N 0.840 116.732 115.700 0.320 0.000 2.636 19 S HA 0.609 5.097 4.470 0.029 0.000 0.268 19 S C -1.462 173.232 174.600 0.156 0.000 1.159 19 S CA -1.237 57.081 58.200 0.196 0.000 0.815 19 S CB 2.130 65.415 63.200 0.142 0.000 1.130 19 S HN 0.751 nan 8.310 nan 0.000 0.471 20 R N 0.514 121.077 120.500 0.105 0.000 2.437 20 R HA 0.411 4.768 4.340 0.029 0.000 0.310 20 R C 1.034 177.370 176.300 0.060 0.000 0.955 20 R CA -0.549 55.597 56.100 0.077 0.000 0.851 20 R CB 1.544 31.878 30.300 0.058 0.000 1.161 20 R HN 0.935 nan 8.270 nan 0.000 0.446 21 Q N 2.059 121.891 119.800 0.053 0.000 2.135 21 Q HA -0.284 4.074 4.340 0.029 0.000 0.204 21 Q C 0.246 176.265 176.000 0.032 0.000 0.981 21 Q CA 2.375 58.203 55.803 0.041 0.000 0.856 21 Q CB 0.233 28.993 28.738 0.036 0.000 0.902 21 Q HN 0.803 nan 8.270 nan 0.000 0.425 22 Q N -1.933 117.886 119.800 0.031 0.000 7.529 22 Q HA -0.109 4.248 4.340 0.029 0.000 0.353 22 Q C -1.959 174.052 176.000 0.019 0.000 1.305 22 Q CA 1.202 57.019 55.803 0.025 0.000 0.515 22 Q CB -1.715 27.037 28.738 0.023 0.000 0.168 22 Q HN 0.564 nan 8.270 nan 0.000 0.860 28 G N 0.975 109.766 108.800 -0.014 0.000 2.796 28 G HA2 -0.342 3.636 3.960 0.029 0.000 0.226 28 G HA3 -0.342 3.636 3.960 0.029 0.000 0.226 28 G C 0.393 175.282 174.900 -0.018 0.000 1.381 28 G CA 0.528 45.614 45.100 -0.024 0.000 0.867 28 G HN 0.805 nan 8.290 nan 0.000 0.552 29 S N -1.017 114.668 115.700 -0.025 0.000 2.428 29 S HA 0.322 4.810 4.470 0.029 0.000 0.230 29 S C 2.546 177.143 174.600 -0.005 0.000 1.014 29 S CA 1.590 59.781 58.200 -0.015 0.000 0.957 29 S CB -0.168 63.020 63.200 -0.021 0.000 0.784 29 S HN 2.909 nan 8.310 nan 0.000 0.499 30 G N 0.842 109.637 108.800 -0.009 0.000 2.153 30 G HA2 -0.200 3.778 3.960 0.029 0.000 0.252 30 G HA3 -0.200 3.778 3.960 0.029 0.000 0.252 30 G C -0.341 174.567 174.900 0.014 0.000 0.994 30 G CA 0.342 45.447 45.100 0.008 0.000 0.698 30 G HN 0.713 nan 8.290 nan 0.000 0.521 31 D N -0.797 119.602 120.400 -0.001 0.000 2.970 31 D HA 0.354 5.012 4.640 0.029 0.000 0.230 31 D C 1.478 177.778 176.300 -0.001 0.000 1.276 31 D CA -0.713 53.293 54.000 0.011 0.000 0.910 31 D CB 1.116 41.929 40.800 0.021 0.000 1.590 31 D HN -0.032 nan 8.370 nan 0.000 0.551 32 L N 2.792 124.021 121.223 0.010 0.000 2.191 32 L HA -0.052 4.306 4.340 0.029 0.000 0.212 32 L C 2.204 179.149 176.870 0.126 0.000 1.103 32 L CA 0.800 55.661 54.840 0.034 0.000 0.769 32 L CB -0.063 42.036 42.059 0.066 0.000 0.908 32 L HN 0.246 nan 8.230 nan 0.000 0.438 33 R N -0.862 119.706 120.500 0.114 0.000 2.328 33 R HA -0.076 4.281 4.340 0.029 0.000 0.207 33 R C 1.990 178.359 176.300 0.115 0.000 1.056 33 R CA 1.075 57.266 56.100 0.152 0.000 1.016 33 R CB -0.377 29.986 30.300 0.105 0.000 0.872 33 R HN 0.289 nan 8.270 nan 0.000 0.471 34 T N 1.092 115.675 114.554 0.049 0.000 2.951 34 T HA 0.045 4.413 4.350 0.029 0.000 0.268 34 T C 0.898 175.574 174.700 -0.040 0.000 1.073 34 T CA 0.461 62.562 62.100 0.003 0.000 1.134 34 T CB -0.009 68.844 68.868 -0.025 0.000 0.884 34 T HN 0.102 nan 8.240 nan 0.000 0.479 35 I N 3.330 123.851 120.570 -0.082 0.000 2.742 35 I HA 0.047 4.234 4.170 0.029 0.000 0.287 35 I C -2.143 173.831 176.117 -0.239 0.000 1.186 35 I CA -1.642 59.483 61.300 -0.292 0.000 1.417 35 I CB 0.236 37.872 38.000 -0.607 0.000 1.377 35 I HN 0.021 nan 8.210 nan 0.000 0.556 36 P HA 0.073 nan 4.420 nan 0.000 0.272 36 P C 0.343 177.590 177.300 -0.089 0.000 1.230 36 P CA -0.521 62.514 63.100 -0.108 0.000 0.788 36 P CB 0.622 32.261 31.700 -0.102 0.000 0.949 37 R N 2.223 122.783 120.500 0.101 0.000 2.105 37 R HA -0.162 4.195 4.340 0.029 0.000 0.239 37 R C 1.947 178.315 176.300 0.113 0.000 1.135 37 R CA 2.549 58.782 56.100 0.222 0.000 0.967 37 R CB -1.551 28.870 30.300 0.202 0.000 0.861 37 R HN 0.548 nan 8.270 nan 0.000 0.442 38 S N 0.127 115.844 115.700 0.027 0.000 2.383 38 S HA -0.137 4.350 4.470 0.029 0.000 0.229 38 S C 1.626 176.201 174.600 -0.042 0.000 1.030 38 S CA 1.207 59.407 58.200 0.000 0.000 1.002 38 S CB -0.347 62.842 63.200 -0.019 0.000 0.829 38 S HN 0.394 nan 8.310 nan 0.000 0.467 39 E N 0.555 120.669 120.200 -0.144 0.000 2.152 39 E HA -0.040 4.328 4.350 0.029 0.000 0.192 39 E C 1.647 178.131 176.600 -0.193 0.000 0.983 39 E CA 0.776 57.032 56.400 -0.240 0.000 0.818 39 E CB -0.314 29.132 29.700 -0.423 0.000 0.758 39 E HN 0.812 nan 8.360 nan 0.000 0.467 40 W N 1.591 122.852 121.300 -0.065 0.000 2.418 40 W HA -0.114 4.564 4.660 0.030 0.000 0.292 40 W C 1.918 178.388 176.519 -0.081 0.000 1.213 40 W CA 0.187 57.466 57.345 -0.109 0.000 1.283 40 W CB 0.055 29.399 29.460 -0.193 0.000 1.119 40 W HN -0.005 nan 8.180 nan 0.000 0.542 41 D N 0.488 120.989 120.400 0.169 0.000 2.117 41 D HA -0.171 4.487 4.640 0.029 0.000 0.197 41 D C 2.010 178.348 176.300 0.064 0.000 0.987 41 D CA 1.418 55.477 54.000 0.099 0.000 0.829 41 D CB -0.535 40.310 40.800 0.075 0.000 0.961 41 D HN 0.186 nan 8.370 nan 0.000 0.460 42 I N 0.568 121.162 120.570 0.039 0.000 2.202 42 I HA -0.202 3.986 4.170 0.029 0.000 0.242 42 I C 2.568 178.703 176.117 0.030 0.000 1.091 42 I CA 0.496 61.807 61.300 0.018 0.000 1.368 42 I CB -0.170 37.822 38.000 -0.014 0.000 1.058 42 I HN -0.018 nan 8.210 nan 0.000 0.410 43 L N 0.746 121.997 121.223 0.047 0.000 2.042 43 L HA -0.220 4.138 4.340 0.029 0.000 0.210 43 L C 2.380 179.294 176.870 0.075 0.000 1.076 43 L CA 1.633 56.516 54.840 0.071 0.000 0.749 43 L CB -0.149 41.992 42.059 0.137 0.000 0.893 43 L HN 0.190 nan 8.230 nan 0.000 0.432 44 L N -0.517 120.754 121.223 0.081 0.000 2.275 44 L HA -0.172 4.185 4.340 0.029 0.000 0.215 44 L C 2.508 179.400 176.870 0.037 0.000 1.119 44 L CA 0.869 55.739 54.840 0.051 0.000 0.790 44 L CB -0.464 41.618 42.059 0.038 0.000 0.919 44 L HN 0.242 nan 8.230 nan 0.000 0.443 45 K N 0.399 120.821 120.400 0.037 0.000 2.097 45 K HA -0.186 4.152 4.320 0.029 0.000 0.206 45 K C 1.399 178.014 176.600 0.025 0.000 1.049 45 K CA 1.822 58.126 56.287 0.028 0.000 0.933 45 K CB -0.144 32.371 32.500 0.024 0.000 0.717 45 K HN 0.333 nan 8.250 nan 0.000 0.442 46 D N -0.144 120.271 120.400 0.025 0.000 2.269 46 D HA -0.091 4.566 4.640 0.029 0.000 0.208 46 D C 1.421 177.733 176.300 0.021 0.000 0.963 46 D CA 0.551 54.564 54.000 0.022 0.000 0.864 46 D CB 0.261 41.075 40.800 0.022 0.000 0.936 46 D HN -0.059 nan 8.370 nan 0.000 0.505 47 V N -0.131 119.797 119.914 0.023 0.000 3.052 47 V HA -0.056 4.082 4.120 0.029 0.000 0.254 47 V C 0.532 176.637 176.094 0.018 0.000 1.100 47 V CA 0.516 62.828 62.300 0.019 0.000 1.112 47 V CB -0.517 31.317 31.823 0.017 0.000 0.738 47 V HN 0.261 nan 8.190 nan 0.000 0.469 48 Q N -0.689 119.124 119.800 0.022 0.000 2.470 48 Q HA -0.177 4.180 4.340 0.029 0.000 0.281 48 Q C -0.171 175.847 176.000 0.031 0.000 1.260 48 Q CA 0.487 56.306 55.803 0.025 0.000 0.815 48 Q CB -1.976 26.775 28.738 0.022 0.000 1.204 48 Q HN 0.867 nan 8.270 nan 0.000 0.444 49 C N -2.445 116.873 119.300 0.030 0.000 3.318 49 C HA 0.955 5.432 4.460 0.029 0.000 0.322 49 C C -0.050 174.957 174.990 0.029 0.000 1.398 49 C CA -0.001 59.037 59.018 0.034 0.000 1.339 49 C CB 2.257 30.016 27.740 0.032 0.000 1.668 49 C HN 0.578 nan 8.230 nan 0.000 0.462 50 S N 0.007 115.726 115.700 0.031 0.000 2.607 50 S HA 0.757 5.244 4.470 0.029 0.000 0.273 50 S C -1.068 173.554 174.600 0.037 0.000 1.148 50 S CA -0.727 57.493 58.200 0.033 0.000 0.833 50 S CB 0.821 64.043 63.200 0.038 0.000 1.130 50 S HN 0.920 nan 8.310 nan 0.000 0.470 51 I N 1.893 122.494 120.570 0.052 0.000 2.471 51 I HA 0.235 4.422 4.170 0.029 0.000 0.286 51 I C 0.966 177.127 176.117 0.072 0.000 1.079 51 I CA -0.346 61.005 61.300 0.084 0.000 1.398 51 I CB 0.718 38.809 38.000 0.151 0.000 1.403 51 I HN 0.770 nan 8.210 nan 0.000 0.530 52 I N 1.329 121.935 120.570 0.060 0.000 4.323 52 I HA 0.348 4.535 4.170 0.029 0.000 0.328 52 I C 0.568 176.703 176.117 0.029 0.000 1.310 52 I CA 0.061 61.384 61.300 0.038 0.000 1.186 52 I CB 0.686 38.699 38.000 0.021 0.000 1.130 52 I HN 0.443 nan 8.210 nan 0.000 0.411 53 S N 0.398 116.118 115.700 0.034 0.000 2.537 53 S HA 0.751 5.239 4.470 0.029 0.000 0.271 53 S C -1.191 173.387 174.600 -0.037 0.000 1.148 53 S CA -0.425 57.774 58.200 -0.002 0.000 0.868 53 S CB 2.291 65.482 63.200 -0.016 0.000 1.115 53 S HN 0.042 nan 8.310 nan 0.000 0.461 54 V N 2.883 122.731 119.914 -0.111 0.000 2.686 54 V HA 0.691 4.829 4.120 0.029 0.000 0.306 54 V C -0.652 175.303 176.094 -0.232 0.000 1.065 54 V CA -0.575 61.551 62.300 -0.290 0.000 0.894 54 V CB 2.034 33.653 31.823 -0.341 0.000 1.004 54 V HN 0.895 nan 8.190 nan 0.000 0.424 55 T N 4.545 118.937 114.554 -0.271 0.000 2.928 55 T HA 0.538 4.906 4.350 0.029 0.000 0.296 55 T C -0.741 173.847 174.700 -0.187 0.000 1.000 55 T CA -0.786 61.210 62.100 -0.173 0.000 0.989 55 T CB 1.574 70.372 68.868 -0.116 0.000 1.005 55 T HN 0.633 nan 8.240 nan 0.000 0.442 56 K N 1.736 122.055 120.400 -0.134 0.000 2.267 56 K HA 0.823 5.160 4.320 0.029 0.000 0.246 56 K C -0.111 176.451 176.600 -0.063 0.000 0.954 56 K CA -0.987 55.236 56.287 -0.106 0.000 0.824 56 K CB 2.060 34.505 32.500 -0.092 0.000 1.167 56 K HN 0.731 nan 8.250 nan 0.000 0.431 57 T N -2.796 111.730 114.554 -0.047 0.000 2.838 57 T HA 0.225 4.593 4.350 0.029 0.000 0.292 57 T C 0.272 174.962 174.700 -0.016 0.000 1.113 57 T CA -0.749 61.334 62.100 -0.028 0.000 1.008 57 T CB 1.161 70.014 68.868 -0.024 0.000 1.259 57 T HN 0.335 nan 8.240 nan 0.000 0.520 58 D N 0.207 120.602 120.400 -0.008 0.000 2.149 58 D HA -0.037 4.620 4.640 0.029 0.000 0.198 58 D C 1.688 177.991 176.300 0.006 0.000 0.990 58 D CA 1.368 55.368 54.000 0.001 0.000 0.839 58 D CB 0.050 40.852 40.800 0.004 0.000 0.948 58 D HN 0.570 nan 8.370 nan 0.000 0.460 59 K N -0.354 120.049 120.400 0.005 0.000 2.284 59 K HA 0.072 4.410 4.320 0.029 0.000 0.198 59 K C 0.742 177.345 176.600 0.005 0.000 1.048 59 K CA 0.315 56.608 56.287 0.011 0.000 0.987 59 K CB 0.449 32.959 32.500 0.017 0.000 0.800 59 K HN 0.334 nan 8.250 nan 0.000 0.486 60 Q N 0.000 119.797 119.800 -0.006 0.000 2.575 60 Q HA 0.354 4.712 4.340 0.029 0.000 0.290 60 Q C -1.678 174.305 176.000 -0.028 0.000 0.963 60 Q CA -0.968 54.828 55.803 -0.012 0.000 0.783 60 Q CB 1.557 30.284 28.738 -0.020 0.000 1.467 60 Q HN -0.114 nan 8.270 nan 0.000 0.402 61 E N 0.303 120.487 120.200 -0.025 0.000 2.199 61 E HA 0.679 5.047 4.350 0.029 0.000 0.265 61 E C -1.373 175.161 176.600 -0.111 0.000 0.882 61 E CA -0.956 55.387 56.400 -0.095 0.000 0.759 61 E CB 2.141 31.805 29.700 -0.060 0.000 1.148 61 E HN 0.620 nan 8.360 nan 0.000 0.412 62 A N 3.220 125.909 122.820 -0.220 0.000 2.330 62 A HA 0.656 4.994 4.320 0.029 0.000 0.327 62 A C -1.507 175.911 177.584 -0.277 0.000 1.155 62 A CA -0.502 51.456 52.037 -0.132 0.000 0.803 62 A CB 0.456 19.408 19.000 -0.080 0.000 1.208 62 A HN 0.537 nan 8.150 nan 0.000 0.477 63 Y N 0.693 120.927 120.300 -0.109 0.000 2.446 63 Y HA 0.512 5.079 4.550 0.029 0.000 0.345 63 Y C -0.018 175.837 175.900 -0.076 0.000 0.984 63 Y CA -0.971 57.070 58.100 -0.098 0.000 1.058 63 Y CB 2.088 40.462 38.460 -0.144 0.000 1.220 63 Y HN 0.381 nan 8.280 nan 0.000 0.455 64 V N 5.045 125.011 119.914 0.088 0.000 2.394 64 V HA 0.402 4.540 4.120 0.029 0.000 0.282 64 V C -0.096 176.030 176.094 0.052 0.000 1.031 64 V CA -0.737 61.589 62.300 0.044 0.000 0.881 64 V CB 1.018 32.850 31.823 0.014 0.000 0.982 64 V HN 0.585 nan 8.190 nan 0.000 0.451 65 L N 3.434 124.677 121.223 0.035 0.000 2.352 65 L HA 0.713 5.071 4.340 0.029 0.000 0.269 65 L C 0.172 177.059 176.870 0.029 0.000 1.034 65 L CA -0.251 54.607 54.840 0.030 0.000 0.806 65 L CB 1.892 43.959 42.059 0.014 0.000 1.244 65 L HN 0.641 nan 8.230 nan 0.000 0.447 66 S N 0.453 116.173 115.700 0.033 0.000 2.536 66 S HA 0.559 5.047 4.470 0.029 0.000 0.287 66 S C -1.009 173.622 174.600 0.053 0.000 1.101 66 S CA -0.292 57.929 58.200 0.034 0.000 0.950 66 S CB 1.047 64.260 63.200 0.022 0.000 1.056 66 S HN 0.793 nan 8.310 nan 0.000 0.481 67 E N 0.000 120.245 120.200 0.075 0.000 2.725 67 E HA 0.000 4.368 4.350 0.029 0.000 0.291 67 E CA 0.000 56.469 56.400 0.114 0.000 0.976 67 E CB 0.000 29.747 29.700 0.078 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440