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 3mm0_1_C DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIXRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.044 0.000 0.988 3 K CA 0.000 56.306 56.287 0.031 0.000 0.838 3 K CB 0.000 32.510 32.500 0.016 0.000 1.064 4 c N 3.456 122.092 118.600 0.060 0.000 3.183 4 c HA 0.306 4.877 4.570 0.001 0.000 0.545 4 c C 0.387 174.509 174.090 0.054 0.000 1.044 4 c CA -0.033 56.347 56.329 0.086 0.000 1.117 4 c CB -1.889 40.670 42.510 0.081 0.000 1.393 4 c HN 0.608 nan 8.230 nan 0.000 0.611 5 S N 1.042 116.772 115.700 0.050 0.000 2.480 5 S HA 0.409 4.880 4.470 0.001 0.000 0.286 5 S C 0.718 175.354 174.600 0.061 0.000 1.180 5 S CA -0.662 57.537 58.200 -0.002 0.000 1.075 5 S CB 0.492 63.681 63.200 -0.018 0.000 0.996 5 S HN 0.512 nan 8.310 nan 0.000 0.487 6 L N 4.418 125.562 121.223 -0.132 0.000 2.610 6 L HA 0.144 4.484 4.340 0.001 0.000 0.232 6 L C 1.208 178.095 176.870 0.029 0.000 1.149 6 L CA 0.748 55.514 54.840 -0.124 0.000 0.872 6 L CB -1.355 40.160 42.059 -0.906 0.000 0.992 6 L HN 0.627 nan 8.230 nan 0.000 0.447 7 T N 0.684 115.205 114.554 -0.055 0.000 2.871 7 T HA 0.433 4.783 4.350 0.001 0.000 0.296 7 T C 0.804 175.492 174.700 -0.020 0.000 0.998 7 T CA 0.754 62.828 62.100 -0.043 0.000 1.162 7 T CB 0.212 69.048 68.868 -0.053 0.000 0.947 7 T HN 0.605 nan 8.240 nan 0.000 0.536 8 G N 2.862 111.641 108.800 -0.035 0.000 2.352 8 G HA2 0.006 3.966 3.960 0.001 0.000 0.324 8 G HA3 0.006 3.966 3.960 0.001 0.000 0.324 8 G C -1.528 173.278 174.900 -0.158 0.000 1.249 8 G CA -1.121 43.891 45.100 -0.146 0.000 1.053 8 G HN 0.716 nan 8.290 nan 0.000 0.492 9 K N -0.619 119.582 120.400 -0.331 0.000 2.159 9 K HA 0.657 4.978 4.320 0.001 0.000 0.266 9 K C -1.329 175.030 176.600 -0.401 0.000 0.975 9 K CA -0.416 55.744 56.287 -0.212 0.000 0.865 9 K CB 1.980 34.389 32.500 -0.152 0.000 1.087 9 K HN 0.496 nan 8.250 nan 0.000 0.446 10 W N 0.130 121.400 121.300 -0.051 0.000 3.107 10 W HA 0.401 5.062 4.660 0.001 0.000 0.331 10 W C -0.047 176.555 176.519 0.137 0.000 1.204 10 W CA -0.602 56.770 57.345 0.045 0.000 1.184 10 W CB 2.047 31.513 29.460 0.010 0.000 1.421 10 W HN 0.489 nan 8.180 nan 0.000 0.544 11 T N 1.318 116.149 114.554 0.462 0.000 2.864 11 T HA 0.640 4.991 4.350 0.001 0.000 0.289 11 T C -1.044 173.752 174.700 0.159 0.000 1.082 11 T CA -0.556 61.701 62.100 0.261 0.000 1.009 11 T CB 1.146 70.079 68.868 0.107 0.000 1.234 11 T HN 0.563 nan 8.240 nan 0.000 0.526 12 N N -0.318 118.304 118.700 -0.129 0.000 2.774 12 N HA 0.288 5.029 4.740 0.001 0.000 0.264 12 N C 0.193 175.623 175.510 -0.134 0.000 1.415 12 N CA -0.234 52.610 53.050 -0.344 0.000 0.815 12 N CB 0.398 38.250 38.487 -1.057 0.000 1.514 12 N HN 0.687 nan 8.380 nan 0.000 0.523 13 D N -0.603 119.745 120.400 -0.086 0.000 2.221 13 D HA -0.146 4.495 4.640 0.001 0.000 0.204 13 D C 1.109 177.409 176.300 0.000 0.000 0.982 13 D CA 1.014 55.015 54.000 0.002 0.000 0.857 13 D CB -0.030 40.808 40.800 0.063 0.000 0.934 13 D HN 0.251 nan 8.370 nan 0.000 0.475 14 L N -0.503 120.706 121.223 -0.024 0.000 2.558 14 L HA 0.343 4.683 4.340 0.001 0.000 0.225 14 L C 1.700 178.567 176.870 -0.005 0.000 1.128 14 L CA 1.102 55.938 54.840 -0.007 0.000 0.868 14 L CB -0.435 41.621 42.059 -0.005 0.000 1.006 14 L HN 0.480 nan 8.230 nan 0.000 0.454 15 G N -1.114 107.676 108.800 -0.017 0.000 2.173 15 G HA2 -0.202 3.758 3.960 0.001 0.000 0.174 15 G HA3 -0.202 3.758 3.960 0.001 0.000 0.174 15 G C 0.232 175.123 174.900 -0.015 0.000 1.025 15 G CA 0.132 45.225 45.100 -0.011 0.000 0.706 15 G HN 0.240 nan 8.290 nan 0.000 0.499 16 S N -0.042 115.641 115.700 -0.030 0.000 2.565 16 S HA 0.731 5.201 4.470 0.001 0.000 0.290 16 S C -0.081 174.464 174.600 -0.092 0.000 1.150 16 S CA -0.624 57.539 58.200 -0.061 0.000 1.058 16 S CB 1.316 64.510 63.200 -0.009 0.000 1.032 16 S HN 0.384 nan 8.310 nan 0.000 0.510 17 N N 2.151 120.749 118.700 -0.169 0.000 2.314 17 N HA 0.608 5.349 4.740 0.001 0.000 0.294 17 N C -0.686 174.675 175.510 -0.248 0.000 1.029 17 N CA -0.525 52.460 53.050 -0.108 0.000 0.845 17 N CB 1.421 39.877 38.487 -0.052 0.000 1.321 17 N HN 0.681 nan 8.380 nan 0.000 0.481 18 M N -0.899 118.630 119.600 -0.118 0.000 2.644 18 M HA 0.709 5.189 4.480 0.001 0.000 0.304 18 M C -0.951 175.355 176.300 0.010 0.000 1.215 18 M CA -0.493 54.738 55.300 -0.116 0.000 0.871 18 M CB 2.254 34.784 32.600 -0.117 0.000 1.740 18 M HN 0.088 nan 8.290 nan 0.000 0.464 19 T N 2.402 116.952 114.554 -0.007 0.000 2.881 19 T HA 0.688 5.039 4.350 0.001 0.000 0.291 19 T C -1.033 173.656 174.700 -0.018 0.000 0.990 19 T CA -0.386 61.717 62.100 0.006 0.000 0.976 19 T CB 1.079 69.943 68.868 -0.008 0.000 0.970 19 T HN 0.539 nan 8.240 nan 0.000 0.438 20 I N 2.422 122.987 120.570 -0.008 0.000 2.441 20 I HA 0.606 4.777 4.170 0.001 0.000 0.295 20 I C 1.045 177.147 176.117 -0.025 0.000 0.994 20 I CA -0.175 61.096 61.300 -0.049 0.000 1.144 20 I CB 1.867 39.745 38.000 -0.204 0.000 1.314 20 I HN 0.733 nan 8.210 nan 0.000 0.445 21 G N 3.258 112.060 108.800 0.004 0.000 2.582 21 G HA2 0.584 4.545 3.960 0.001 0.000 0.232 21 G HA3 0.584 4.545 3.960 0.001 0.000 0.232 21 G C -0.332 174.572 174.900 0.006 0.000 1.458 21 G CA -0.437 44.666 45.100 0.005 0.000 1.062 21 G HN 0.818 nan 8.290 nan 0.000 0.566 22 A N -0.761 122.069 122.820 0.017 0.000 2.545 22 A HA 0.374 4.695 4.320 0.001 0.000 0.253 22 A C 0.357 177.975 177.584 0.057 0.000 1.074 22 A CA -0.025 52.023 52.037 0.019 0.000 0.760 22 A CB 0.095 19.104 19.000 0.016 0.000 1.005 22 A HN 1.390 nan 8.150 nan 0.000 0.506 23 V N 5.534 125.468 119.914 0.032 0.000 2.387 23 V HA 0.245 4.366 4.120 0.001 0.000 0.260 23 V C 0.527 176.658 176.094 0.062 0.000 1.054 23 V CA -0.413 61.933 62.300 0.077 0.000 0.967 23 V CB -0.523 31.291 31.823 -0.016 0.000 1.036 23 V HN 1.102 nan 8.190 nan 0.000 0.481 24 N N 4.867 123.612 118.700 0.074 0.000 2.294 24 N HA 0.091 4.832 4.740 0.001 0.000 0.248 24 N C 1.331 176.861 175.510 0.035 0.000 1.300 24 N CA 0.379 53.453 53.050 0.040 0.000 0.925 24 N CB 0.504 39.007 38.487 0.027 0.000 1.188 24 N HN 0.605 nan 8.380 nan 0.000 0.512 25 S N -0.948 114.765 115.700 0.021 0.000 2.447 25 S HA -0.088 4.383 4.470 0.001 0.000 0.233 25 S C 1.127 175.738 174.600 0.018 0.000 1.006 25 S CA 0.401 58.613 58.200 0.019 0.000 0.957 25 S CB -0.415 62.792 63.200 0.012 0.000 0.773 25 S HN 0.637 nan 8.310 nan 0.000 0.507 26 R N 0.573 121.082 120.500 0.014 0.000 2.334 26 R HA 0.351 4.692 4.340 0.001 0.000 0.216 26 R C 1.531 177.836 176.300 0.008 0.000 0.905 26 R CA 0.477 56.580 56.100 0.005 0.000 1.064 26 R CB -0.056 30.240 30.300 -0.007 0.000 1.046 26 R HN 0.576 nan 8.270 nan 0.000 0.508 27 G N 1.520 110.343 108.800 0.039 0.000 2.195 27 G HA2 -0.256 3.704 3.960 0.001 0.000 0.224 27 G HA3 -0.256 3.704 3.960 0.001 0.000 0.224 27 G C -0.146 174.858 174.900 0.172 0.000 0.990 27 G CA -0.288 44.861 45.100 0.082 0.000 0.639 27 G HN 0.401 nan 8.290 nan 0.000 0.514 28 E N -0.357 119.895 120.200 0.087 0.000 2.349 28 E HA 0.645 4.995 4.350 0.001 0.000 0.262 28 E C -0.201 176.465 176.600 0.111 0.000 1.088 28 E CA -0.164 56.232 56.400 -0.006 0.000 0.899 28 E CB 0.691 30.341 29.700 -0.083 0.000 1.044 28 E HN 0.747 nan 8.360 nan 0.000 0.420 29 F N -2.208 117.702 119.950 -0.066 0.000 2.639 29 F HA 0.382 4.909 4.527 0.001 0.000 0.320 29 F C -0.659 175.082 175.800 -0.098 0.000 1.128 29 F CA -1.051 56.898 58.000 -0.086 0.000 1.037 29 F CB 0.722 39.652 39.000 -0.118 0.000 1.288 29 F HN 0.135 nan 8.300 nan 0.000 0.463 30 T N 1.535 116.099 114.554 0.017 0.000 2.824 30 T HA 0.878 5.228 4.350 0.001 0.000 0.277 30 T C 0.142 174.861 174.700 0.033 0.000 0.975 30 T CA 0.050 62.130 62.100 -0.033 0.000 0.966 30 T CB 1.442 70.288 68.868 -0.036 0.000 1.054 30 T HN 1.267 nan 8.240 nan 0.000 0.533 31 G N 0.022 108.815 108.800 -0.013 0.000 2.322 31 G HA2 0.516 4.477 3.960 0.001 0.000 0.295 31 G HA3 0.516 4.477 3.960 0.001 0.000 0.295 31 G C -1.058 173.831 174.900 -0.017 0.000 1.369 31 G CA -0.398 44.694 45.100 -0.014 0.000 0.821 31 G HN 0.888 nan 8.290 nan 0.000 0.536 32 T N -2.535 112.021 114.554 0.004 0.000 2.907 32 T HA 0.719 5.069 4.350 0.001 0.000 0.292 32 T C -1.585 173.178 174.700 0.105 0.000 1.043 32 T CA -0.767 61.364 62.100 0.051 0.000 1.003 32 T CB 2.407 71.306 68.868 0.052 0.000 1.084 32 T HN 1.106 nan 8.240 nan 0.000 0.483 33 Y N 1.665 121.979 120.300 0.023 0.000 2.329 33 Y HA 0.600 5.150 4.550 0.001 0.000 0.328 33 Y C -1.092 174.928 175.900 0.200 0.000 0.992 33 Y CA -1.432 56.718 58.100 0.084 0.000 1.151 33 Y CB 1.157 39.645 38.460 0.045 0.000 1.150 33 Y HN 0.736 nan 8.280 nan 0.000 0.450 34 I N 5.645 126.219 120.570 0.008 0.000 2.306 34 I HA 0.210 4.381 4.170 0.001 0.000 0.288 34 I C 0.484 176.653 176.117 0.087 0.000 1.036 34 I CA -0.627 60.747 61.300 0.124 0.000 1.221 34 I CB 1.149 39.181 38.000 0.053 0.000 1.385 34 I HN 0.551 nan 8.210 nan 0.000 0.472 35 T N 4.110 118.907 114.554 0.405 0.000 2.926 35 T HA 0.314 4.665 4.350 0.001 0.000 0.307 35 T C 0.964 175.741 174.700 0.129 0.000 1.059 35 T CA -0.159 62.163 62.100 0.370 0.000 1.122 35 T CB 1.086 70.201 68.868 0.412 0.000 0.972 35 T HN 0.734 nan 8.240 nan 0.000 0.545 36 A N 3.752 126.619 122.820 0.080 0.000 2.415 36 A HA 0.570 4.891 4.320 0.001 0.000 0.248 36 A C 0.217 177.797 177.584 -0.006 0.000 1.299 36 A CA -0.299 51.749 52.037 0.018 0.000 0.899 36 A CB 0.097 19.102 19.000 0.008 0.000 0.997 36 A HN 0.776 nan 8.150 nan 0.000 0.506 37 V N -0.826 119.080 119.914 -0.013 0.000 2.871 37 V HA 0.587 4.707 4.120 0.001 0.000 0.283 37 V C -0.894 175.135 176.094 -0.109 0.000 1.422 37 V CA 0.126 62.394 62.300 -0.053 0.000 0.943 37 V CB 1.383 33.185 31.823 -0.035 0.000 1.125 37 V HN 0.920 nan 8.190 nan 0.000 0.440 38 A N 3.907 126.657 122.820 -0.117 0.000 2.567 38 A HA 0.715 5.036 4.320 0.001 0.000 0.289 38 A C 0.349 177.878 177.584 -0.091 0.000 1.177 38 A CA -0.022 51.932 52.037 -0.138 0.000 0.694 38 A CB 1.324 20.297 19.000 -0.044 0.000 1.292 38 A HN 0.681 nan 8.150 nan 0.000 0.425 39 D N 0.423 120.775 120.400 -0.080 0.000 2.144 39 D HA -0.060 4.580 4.640 0.001 0.000 0.200 39 D C -0.325 175.956 176.300 -0.032 0.000 0.978 39 D CA 1.150 55.120 54.000 -0.051 0.000 0.833 39 D CB 0.082 40.853 40.800 -0.048 0.000 0.961 39 D HN 0.466 nan 8.370 nan 0.000 0.470 40 N N 1.353 120.042 118.700 -0.018 0.000 2.851 40 N HA 0.128 4.869 4.740 0.001 0.000 0.248 40 N C -2.020 173.436 175.510 -0.089 0.000 1.221 40 N CA -0.983 52.050 53.050 -0.029 0.000 0.847 40 N CB 2.149 40.639 38.487 0.006 0.000 1.150 40 N HN 0.049 nan 8.380 nan 0.000 0.507 41 P HA -0.035 nan 4.420 nan 0.000 0.223 41 P C 1.489 178.679 177.300 -0.183 0.000 1.151 41 P CA 0.664 63.670 63.100 -0.158 0.000 0.787 41 P CB 0.321 31.959 31.700 -0.104 0.000 0.788 42 G N 0.663 109.384 108.800 -0.131 0.000 2.450 42 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 42 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 42 G C 1.575 176.380 174.900 -0.158 0.000 1.130 42 G CA 0.410 45.440 45.100 -0.117 0.000 0.760 42 G HN 0.275 nan 8.290 nan 0.000 0.557 43 N N 0.288 118.864 118.700 -0.207 0.000 2.459 43 N HA 0.030 4.770 4.740 0.001 0.000 0.181 43 N C 0.831 176.022 175.510 -0.531 0.000 1.046 43 N CA 0.030 52.930 53.050 -0.250 0.000 0.904 43 N CB 0.203 38.621 38.487 -0.114 0.000 0.964 43 N HN 0.300 nan 8.380 nan 0.000 0.444 44 I N 2.148 122.292 120.570 -0.710 0.000 2.821 44 I HA -0.130 4.041 4.170 0.001 0.000 0.294 44 I C 1.040 176.874 176.117 -0.473 0.000 1.210 44 I CA 0.605 61.318 61.300 -0.978 0.000 1.430 44 I CB 0.223 37.885 38.000 -0.564 0.000 1.356 44 I HN 0.107 nan 8.210 nan 0.000 0.563 45 T N 4.329 118.702 114.554 -0.303 0.000 2.742 45 T HA 0.499 4.849 4.350 0.001 0.000 0.282 45 T C -0.243 174.604 174.700 0.246 0.000 1.025 45 T CA -1.008 61.140 62.100 0.081 0.000 1.020 45 T CB 1.511 70.515 68.868 0.226 0.000 1.317 45 T HN 0.355 nan 8.240 nan 0.000 0.538 46 L N 0.777 122.128 121.223 0.213 0.000 2.453 46 L HA 0.609 4.949 4.340 0.001 0.000 0.261 46 L C -0.447 176.592 176.870 0.282 0.000 1.179 46 L CA -0.231 54.742 54.840 0.223 0.000 0.813 46 L CB 1.426 43.566 42.059 0.135 0.000 1.110 46 L HN 0.891 nan 8.230 nan 0.000 0.466 47 S N 2.854 118.713 115.700 0.265 0.000 2.572 47 S HA 0.457 4.928 4.470 0.001 0.000 0.274 47 S C -2.614 172.032 174.600 0.077 0.000 1.150 47 S CA -0.710 57.608 58.200 0.197 0.000 0.944 47 S CB 2.358 65.737 63.200 0.299 0.000 1.071 47 S HN 0.449 nan 8.310 nan 0.000 0.479 48 P HA 0.482 nan 4.420 nan 0.000 0.277 48 P C -1.159 176.084 177.300 -0.094 0.000 1.240 48 P CA -0.638 62.442 63.100 -0.032 0.000 0.798 48 P CB 0.924 32.604 31.700 -0.033 0.000 0.979 49 L N 2.331 123.502 121.223 -0.087 0.000 2.482 49 L HA 0.620 4.960 4.340 0.001 0.000 0.263 49 L C -2.054 174.739 176.870 -0.128 0.000 0.957 49 L CA -0.991 53.786 54.840 -0.104 0.000 0.836 49 L CB 1.989 43.978 42.059 -0.117 0.000 1.324 49 L HN 0.298 nan 8.230 nan 0.000 0.406 50 L N 4.684 125.829 121.223 -0.130 0.000 2.528 50 L HA 0.782 5.122 4.340 0.001 0.000 0.267 50 L C -0.582 176.122 176.870 -0.276 0.000 0.961 50 L CA -0.121 54.572 54.840 -0.245 0.000 0.866 50 L CB 1.821 43.775 42.059 -0.175 0.000 1.248 50 L HN 0.929 nan 8.230 nan 0.000 0.404 51 G N 4.066 112.447 108.800 -0.698 0.000 2.749 51 G HA2 0.726 4.686 3.960 0.001 0.000 0.300 51 G HA3 0.726 4.686 3.960 0.001 0.000 0.300 51 G C -1.673 172.722 174.900 -0.840 0.000 1.352 51 G CA -0.523 44.244 45.100 -0.554 0.000 0.789 51 G HN 0.391 nan 8.290 nan 0.000 0.509 52 I N 0.309 120.752 120.570 -0.212 0.000 2.582 52 I HA 0.422 4.593 4.170 0.001 0.000 0.292 52 I C -0.363 175.932 176.117 0.297 0.000 1.066 52 I CA -0.830 60.481 61.300 0.020 0.000 1.053 52 I CB 2.381 40.353 38.000 -0.047 0.000 1.241 52 I HN 0.730 nan 8.210 nan 0.000 0.421 53 Q N 4.542 124.545 119.800 0.339 0.000 2.351 53 Q HA 0.534 4.874 4.340 0.001 0.000 0.273 53 Q C -0.977 175.061 176.000 0.064 0.000 1.077 53 Q CA -0.871 55.071 55.803 0.232 0.000 0.843 53 Q CB 2.063 30.911 28.738 0.184 0.000 1.367 53 Q HN 0.543 nan 8.270 nan 0.000 0.449 58 R N 2.239 122.793 120.500 0.089 0.000 2.171 58 R HA -0.010 4.330 4.340 0.001 0.000 0.226 58 R C 1.053 177.384 176.300 0.052 0.000 1.113 58 R CA 1.630 57.768 56.100 0.064 0.000 0.887 58 R CB -1.463 28.876 30.300 0.065 0.000 0.830 58 R HN 0.077 nan 8.270 nan 0.000 0.432 59 A N 1.428 124.276 122.820 0.046 0.000 2.615 59 A HA -0.061 4.259 4.320 0.001 0.000 0.240 59 A C 1.497 179.101 177.584 0.034 0.000 1.003 59 A CA 0.836 52.885 52.037 0.021 0.000 0.778 59 A CB 0.088 19.077 19.000 -0.018 0.000 0.907 59 A HN 0.730 nan 8.150 nan 0.000 0.507 60 S N 1.450 117.169 115.700 0.032 0.000 2.470 60 S HA 0.003 4.473 4.470 0.001 0.000 0.225 60 S C 0.723 175.349 174.600 0.044 0.000 1.006 60 S CA 1.067 59.292 58.200 0.042 0.000 0.934 60 S CB 0.021 63.249 63.200 0.047 0.000 0.778 60 S HN 0.750 nan 8.310 nan 0.000 0.517 61 Q N 2.386 122.201 119.800 0.026 0.000 2.907 61 Q HA 0.388 4.728 4.340 0.001 0.000 0.262 61 Q C -2.855 173.097 176.000 -0.081 0.000 0.997 61 Q CA -2.222 53.568 55.803 -0.023 0.000 0.797 61 Q CB 1.763 30.514 28.738 0.021 0.000 1.228 61 Q HN 0.403 nan 8.270 nan 0.000 0.466 62 P HA 0.002 nan 4.420 nan 0.000 0.271 62 P C -0.069 177.259 177.300 0.047 0.000 1.216 62 P CA 0.016 63.144 63.100 0.047 0.000 0.776 62 P CB 1.056 32.827 31.700 0.118 0.000 0.881 63 T N 3.159 117.739 114.554 0.043 0.000 2.913 63 T HA 0.511 4.862 4.350 0.001 0.000 0.297 63 T C 0.013 174.844 174.700 0.218 0.000 1.029 63 T CA 0.329 62.438 62.100 0.015 0.000 1.104 63 T CB -0.311 68.554 68.868 -0.005 0.000 0.964 63 T HN 0.397 nan 8.240 nan 0.000 0.532 64 F N -0.776 119.230 119.950 0.093 0.000 2.950 64 F HA 0.871 5.399 4.527 0.001 0.000 0.327 64 F C -0.257 175.625 175.800 0.138 0.000 1.197 64 F CA -1.250 56.828 58.000 0.131 0.000 0.954 64 F CB 1.128 40.195 39.000 0.112 0.000 1.442 64 F HN 0.773 nan 8.300 nan 0.000 0.509 65 G N 0.428 109.581 108.800 0.589 0.000 2.476 65 G HA2 0.555 4.516 3.960 0.001 0.000 0.309 65 G HA3 0.555 4.516 3.960 0.001 0.000 0.309 65 G C -2.073 173.068 174.900 0.403 0.000 1.575 65 G CA -0.543 44.761 45.100 0.341 0.000 0.913 65 G HN 1.336 nan 8.290 nan 0.000 0.623 66 F N -0.792 119.274 119.950 0.193 0.000 2.685 66 F HA 0.910 5.438 4.527 0.001 0.000 0.315 66 F C -0.555 175.257 175.800 0.020 0.000 1.126 66 F CA -1.298 56.720 58.000 0.030 0.000 0.950 66 F CB 1.635 40.636 39.000 0.002 0.000 1.360 66 F HN 0.393 nan 8.300 nan 0.000 0.469 67 T N 1.700 116.336 114.554 0.136 0.000 2.824 67 T HA 0.602 4.953 4.350 0.001 0.000 0.282 67 T C -1.240 173.424 174.700 -0.059 0.000 0.993 67 T CA -0.584 61.502 62.100 -0.024 0.000 0.967 67 T CB 1.724 70.554 68.868 -0.064 0.000 0.960 67 T HN 0.575 nan 8.240 nan 0.000 0.441 68 V N 4.629 124.393 119.914 -0.250 0.000 2.357 68 V HA 0.374 4.494 4.120 0.001 0.000 0.284 68 V C 0.360 176.053 176.094 -0.668 0.000 1.018 68 V CA -1.032 60.940 62.300 -0.547 0.000 0.841 68 V CB 1.384 32.612 31.823 -0.992 0.000 0.991 68 V HN 0.804 nan 8.190 nan 0.000 0.437 69 N N 5.374 123.809 118.700 -0.441 0.000 2.482 69 N HA 0.112 4.853 4.740 0.001 0.000 0.242 69 N C -0.691 174.643 175.510 -0.293 0.000 1.100 69 N CA -0.442 52.418 53.050 -0.316 0.000 0.946 69 N CB 0.454 38.844 38.487 -0.161 0.000 1.227 69 N HN 0.651 nan 8.380 nan 0.000 0.508 70 W N 4.039 125.220 121.300 -0.197 0.000 2.565 70 W HA 0.129 4.790 4.660 0.001 0.000 0.325 70 W C 1.592 177.893 176.519 -0.363 0.000 1.408 70 W CA -0.788 56.319 57.345 -0.396 0.000 1.350 70 W CB 0.797 29.889 29.460 -0.613 0.000 1.426 70 W HN 0.430 nan 8.180 nan 0.000 0.538 71 K N 2.662 123.053 120.400 -0.016 0.000 2.167 71 K HA -0.104 4.217 4.320 0.001 0.000 0.203 71 K C 1.613 178.252 176.600 0.065 0.000 1.052 71 K CA 0.871 57.181 56.287 0.038 0.000 0.956 71 K CB -0.148 32.409 32.500 0.095 0.000 0.735 71 K HN 0.602 nan 8.250 nan 0.000 0.451 72 F N -0.016 120.016 119.950 0.136 0.000 2.805 72 F HA 0.140 4.667 4.527 0.001 0.000 0.301 72 F C 0.354 176.189 175.800 0.059 0.000 1.196 72 F CA -0.275 57.774 58.000 0.081 0.000 1.439 72 F CB -0.214 38.823 39.000 0.061 0.000 1.117 72 F HN -0.141 nan 8.300 nan 0.000 0.581 73 S N -0.898 114.729 115.700 -0.121 0.000 2.656 73 S HA 0.293 4.764 4.470 0.001 0.000 0.273 73 S C 0.107 174.688 174.600 -0.032 0.000 1.168 73 S CA -0.793 57.370 58.200 -0.061 0.000 0.817 73 S CB 1.224 64.334 63.200 -0.151 0.000 1.146 73 S HN 0.254 nan 8.310 nan 0.000 0.475 74 E N 0.706 120.899 120.200 -0.011 0.000 2.511 74 E HA 0.096 4.447 4.350 0.001 0.000 0.196 74 E C 0.363 176.967 176.600 0.006 0.000 1.066 74 E CA 0.501 56.899 56.400 -0.002 0.000 0.871 74 E CB 0.123 29.822 29.700 -0.002 0.000 0.863 74 E HN 0.644 nan 8.360 nan 0.000 0.520 75 S N -0.727 114.987 115.700 0.023 0.000 2.766 75 S HA 0.589 5.060 4.470 0.001 0.000 0.307 75 S C 0.024 174.752 174.600 0.214 0.000 1.121 75 S CA -0.898 57.351 58.200 0.081 0.000 0.980 75 S CB 2.135 65.367 63.200 0.054 0.000 1.159 75 S HN -0.160 nan 8.310 nan 0.000 0.546 76 T N 0.884 115.555 114.554 0.196 0.000 2.903 76 T HA 0.712 5.063 4.350 0.001 0.000 0.299 76 T C -1.152 173.623 174.700 0.126 0.000 1.093 76 T CA -0.543 61.599 62.100 0.070 0.000 1.002 76 T CB 1.891 70.748 68.868 -0.019 0.000 1.127 76 T HN 0.661 nan 8.240 nan 0.000 0.488 77 T N 1.860 116.395 114.554 -0.032 0.000 2.921 77 T HA 0.645 4.996 4.350 0.001 0.000 0.297 77 T C -0.463 174.191 174.700 -0.077 0.000 1.013 77 T CA -0.707 61.409 62.100 0.026 0.000 0.990 77 T CB 1.347 70.319 68.868 0.174 0.000 1.023 77 T HN 0.658 nan 8.240 nan 0.000 0.447 78 V N 0.642 120.515 119.914 -0.068 0.000 2.581 78 V HA 0.889 5.009 4.120 0.001 0.000 0.303 78 V C -1.277 174.715 176.094 -0.171 0.000 1.041 78 V CA -0.934 61.308 62.300 -0.096 0.000 0.907 78 V CB 1.329 33.112 31.823 -0.067 0.000 0.994 78 V HN 0.737 nan 8.190 nan 0.000 0.442 79 F N 1.136 120.839 119.950 -0.412 0.000 2.540 79 F HA 0.801 5.329 4.527 0.001 0.000 0.317 79 F C 0.463 176.094 175.800 -0.281 0.000 1.104 79 F CA -0.149 57.622 58.000 -0.381 0.000 0.913 79 F CB 2.714 41.139 39.000 -0.958 0.000 1.170 79 F HN 0.689 nan 8.300 nan 0.000 0.450 80 T N 1.327 115.881 114.554 -0.001 0.000 2.906 80 T HA 0.871 5.222 4.350 0.001 0.000 0.295 80 T C -0.332 174.194 174.700 -0.290 0.000 1.061 80 T CA -0.691 61.318 62.100 -0.151 0.000 1.000 80 T CB 2.074 70.867 68.868 -0.125 0.000 1.103 80 T HN 0.975 nan 8.240 nan 0.000 0.486 81 G N 0.574 108.910 108.800 -0.772 0.000 2.335 81 G HA2 0.527 4.487 3.960 0.001 0.000 0.291 81 G HA3 0.527 4.487 3.960 0.001 0.000 0.291 81 G C -2.203 172.107 174.900 -0.983 0.000 1.261 81 G CA -0.590 44.097 45.100 -0.688 0.000 0.871 81 G HN 0.734 nan 8.290 nan 0.000 0.491 82 Q N -1.346 118.142 119.800 -0.519 0.000 2.389 82 Q HA 0.554 4.895 4.340 0.001 0.000 0.277 82 Q C -1.298 174.520 176.000 -0.303 0.000 1.082 82 Q CA -0.738 54.804 55.803 -0.434 0.000 0.810 82 Q CB 2.605 30.996 28.738 -0.578 0.000 1.374 82 Q HN 0.871 nan 8.270 nan 0.000 0.422 83 c N 4.082 122.557 118.600 -0.207 0.000 2.330 83 c HA 0.754 5.325 4.570 0.001 0.000 0.344 83 c C -1.187 172.723 174.090 -0.300 0.000 1.273 83 c CA -0.270 56.006 56.329 -0.088 0.000 1.879 83 c CB -0.726 41.815 42.510 0.051 0.000 2.376 83 c HN 0.705 nan 8.230 nan 0.000 0.534 84 F N 5.153 125.204 119.950 0.168 0.000 2.561 84 F HA 0.781 5.309 4.527 0.001 0.000 0.321 84 F C 0.222 176.095 175.800 0.121 0.000 1.065 84 F CA -0.714 57.361 58.000 0.126 0.000 0.934 84 F CB 1.210 40.275 39.000 0.110 0.000 1.215 84 F HN 0.338 nan 8.300 nan 0.000 0.471 88 N N 0.090 118.816 118.700 0.044 0.000 2.512 88 N HA -0.066 4.675 4.740 0.001 0.000 0.183 88 N C 0.914 176.448 175.510 0.040 0.000 1.073 88 N CA 1.438 54.511 53.050 0.039 0.000 0.911 88 N CB 0.248 38.761 38.487 0.043 0.000 0.964 88 N HN 0.367 nan 8.380 nan 0.000 0.447 89 G N 1.094 109.924 108.800 0.050 0.000 2.213 89 G HA2 -0.288 3.673 3.960 0.001 0.000 0.236 89 G HA3 -0.288 3.673 3.960 0.001 0.000 0.236 89 G C 0.058 174.992 174.900 0.058 0.000 0.991 89 G CA 0.589 45.718 45.100 0.049 0.000 0.629 89 G HN 0.608 nan 8.290 nan 0.000 0.517 90 K N 0.528 120.968 120.400 0.066 0.000 2.148 90 K HA 0.754 5.075 4.320 0.001 0.000 0.239 90 K C -0.441 176.233 176.600 0.123 0.000 1.018 90 K CA -0.762 55.571 56.287 0.075 0.000 0.923 90 K CB 1.383 33.919 32.500 0.059 0.000 1.117 90 K HN 0.157 nan 8.250 nan 0.000 0.477 91 E N 0.944 121.230 120.200 0.142 0.000 2.129 91 E HA 0.225 4.575 4.350 0.001 0.000 0.268 91 E C -1.440 175.350 176.600 0.318 0.000 0.900 91 E CA -0.836 55.700 56.400 0.227 0.000 0.755 91 E CB 2.114 31.952 29.700 0.230 0.000 1.117 91 E HN 0.353 nan 8.360 nan 0.000 0.410 92 V N 5.283 125.402 119.914 0.342 0.000 2.630 92 V HA 0.437 4.558 4.120 0.001 0.000 0.305 92 V C -0.981 175.354 176.094 0.401 0.000 1.046 92 V CA -0.643 61.885 62.300 0.379 0.000 0.934 92 V CB 1.200 33.221 31.823 0.330 0.000 1.003 92 V HN 0.601 nan 8.190 nan 0.000 0.451 93 L N 7.165 128.638 121.223 0.418 0.000 2.337 93 L HA 0.518 4.859 4.340 0.001 0.000 0.269 93 L C -0.388 176.769 176.870 0.478 0.000 1.018 93 L CA -0.832 54.249 54.840 0.402 0.000 0.876 93 L CB 1.222 43.441 42.059 0.266 0.000 1.236 93 L HN 0.495 nan 8.230 nan 0.000 0.436 94 K N 3.030 123.672 120.400 0.404 0.000 2.349 94 K HA 0.342 4.662 4.320 0.001 0.000 0.289 94 K C 0.238 177.005 176.600 0.278 0.000 1.064 94 K CA -0.071 56.435 56.287 0.365 0.000 0.947 94 K CB 0.951 33.681 32.500 0.383 0.000 1.007 94 K HN 0.604 nan 8.250 nan 0.000 0.478 95 T N 0.363 115.137 114.554 0.367 0.000 2.909 95 T HA 0.696 5.047 4.350 0.001 0.000 0.299 95 T C 0.000 174.886 174.700 0.309 0.000 1.073 95 T CA -0.968 61.338 62.100 0.342 0.000 0.999 95 T CB 1.493 70.761 68.868 0.665 0.000 1.098 95 T HN 0.347 nan 8.240 nan 0.000 0.477 96 M N 2.452 122.136 119.600 0.140 0.000 2.662 96 M HA 0.684 5.165 4.480 0.001 0.000 0.310 96 M C -1.104 175.137 176.300 -0.098 0.000 1.204 96 M CA -0.853 54.434 55.300 -0.022 0.000 0.891 96 M CB 2.503 35.049 32.600 -0.091 0.000 1.732 96 M HN 0.831 nan 8.290 nan 0.000 0.467 97 W N 1.319 122.451 121.300 -0.279 0.000 3.032 97 W HA 0.793 5.453 4.660 0.001 0.000 0.341 97 W C -2.630 173.712 176.519 -0.295 0.000 1.202 97 W CA -1.024 56.019 57.345 -0.505 0.000 1.132 97 W CB 0.857 29.664 29.460 -1.087 0.000 1.465 97 W HN 0.509 nan 8.180 nan 0.000 0.576 98 L N 3.218 124.554 121.223 0.189 0.000 2.406 98 L HA 0.336 4.677 4.340 0.001 0.000 0.272 98 L C -0.742 176.310 176.870 0.305 0.000 0.980 98 L CA -1.087 53.892 54.840 0.231 0.000 0.831 98 L CB 1.820 43.907 42.059 0.046 0.000 1.253 98 L HN 0.196 nan 8.230 nan 0.000 0.406 99 L N 4.039 125.520 121.223 0.430 0.000 2.281 99 L HA 0.444 4.784 4.340 0.001 0.000 0.285 99 L C -0.095 176.858 176.870 0.137 0.000 1.074 99 L CA -0.118 54.858 54.840 0.227 0.000 0.817 99 L CB 0.889 43.059 42.059 0.186 0.000 1.168 99 L HN 0.542 nan 8.230 nan 0.000 0.434 100 R N 3.201 123.758 120.500 0.096 0.000 2.265 100 R HA 0.541 4.882 4.340 0.001 0.000 0.328 100 R C -0.721 175.600 176.300 0.035 0.000 0.969 100 R CA -0.100 56.029 56.100 0.048 0.000 0.832 100 R CB 0.831 31.148 30.300 0.029 0.000 1.139 100 R HN 0.748 nan 8.270 nan 0.000 0.457 101 S N 1.584 117.285 115.700 0.003 0.000 2.672 101 S HA 0.428 4.898 4.470 0.001 0.000 0.276 101 S C -0.673 173.908 174.600 -0.031 0.000 1.207 101 S CA -0.572 57.616 58.200 -0.019 0.000 1.002 101 S CB 1.123 64.298 63.200 -0.042 0.000 0.998 101 S HN 0.707 nan 8.310 nan 0.000 0.542 102 S N 1.067 116.748 115.700 -0.031 0.000 2.437 102 S HA 0.587 5.057 4.470 0.001 0.000 0.305 102 S C -0.190 174.381 174.600 -0.049 0.000 1.109 102 S CA -0.804 57.376 58.200 -0.035 0.000 1.099 102 S CB 0.542 63.730 63.200 -0.021 0.000 1.004 102 S HN 0.683 nan 8.310 nan 0.000 0.475 103 V N 2.192 122.069 119.914 -0.061 0.000 2.837 103 V HA 0.554 4.675 4.120 0.001 0.000 0.310 103 V C 0.805 176.875 176.094 -0.041 0.000 1.059 103 V CA -0.743 61.516 62.300 -0.069 0.000 1.004 103 V CB 1.006 32.765 31.823 -0.108 0.000 1.045 103 V HN 0.849 nan 8.190 nan 0.000 0.465 104 N N 1.256 119.937 118.700 -0.032 0.000 2.171 104 N HA -0.005 4.735 4.740 0.001 0.000 0.184 104 N C 0.191 175.695 175.510 -0.010 0.000 1.021 104 N CA 1.522 54.562 53.050 -0.016 0.000 0.854 104 N CB -0.191 38.290 38.487 -0.010 0.000 0.994 104 N HN 0.988 nan 8.380 nan 0.000 0.426 105 D N -1.025 119.370 120.400 -0.008 0.000 2.252 105 D HA 0.234 4.875 4.640 0.001 0.000 0.245 105 D C 0.937 177.241 176.300 0.006 0.000 1.009 105 D CA -0.560 53.443 54.000 0.005 0.000 0.870 105 D CB 1.739 42.550 40.800 0.017 0.000 1.251 105 D HN -0.119 nan 8.370 nan 0.000 0.460 106 I N 2.255 122.834 120.570 0.016 0.000 2.399 106 I HA -0.073 4.098 4.170 0.001 0.000 0.254 106 I C 1.874 178.022 176.117 0.052 0.000 1.146 106 I CA 1.723 63.038 61.300 0.025 0.000 1.412 106 I CB -0.042 37.974 38.000 0.026 0.000 1.076 106 I HN 0.625 nan 8.210 nan 0.000 0.432 107 G N -0.427 108.412 108.800 0.065 0.000 2.422 107 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 107 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 107 G C 1.279 176.287 174.900 0.179 0.000 1.146 107 G CA 0.918 46.089 45.100 0.118 0.000 0.769 107 G HN 0.355 nan 8.290 nan 0.000 0.547 108 D N 0.049 120.485 120.400 0.060 0.000 2.336 108 D HA 0.017 4.657 4.640 0.001 0.000 0.229 108 D C 1.662 177.793 176.300 -0.281 0.000 1.061 108 D CA 0.197 54.134 54.000 -0.105 0.000 0.875 108 D CB 0.123 40.835 40.800 -0.147 0.000 0.904 108 D HN 0.284 nan 8.370 nan 0.000 0.525 109 D N 0.705 121.067 120.400 -0.062 0.000 2.133 109 D HA -0.200 4.441 4.640 0.001 0.000 0.195 109 D C 2.075 178.316 176.300 -0.098 0.000 0.997 109 D CA 1.167 55.130 54.000 -0.061 0.000 0.840 109 D CB -0.184 40.632 40.800 0.027 0.000 0.947 109 D HN 0.381 nan 8.370 nan 0.000 0.452 110 W N 1.544 122.846 121.300 0.004 0.000 2.361 110 W HA -0.215 4.445 4.660 0.001 0.000 0.270 110 W C 0.755 177.277 176.519 0.006 0.000 1.210 110 W CA 1.222 58.569 57.345 0.003 0.000 1.174 110 W CB -0.748 28.712 29.460 0.002 0.000 1.131 110 W HN 0.212 nan 8.180 nan 0.000 0.575 111 K N -0.085 119.769 120.400 -0.910 0.000 2.373 111 K HA 0.565 4.886 4.320 0.001 0.000 0.202 111 K C 1.730 178.089 176.600 -0.401 0.000 1.025 111 K CA 0.627 56.389 56.287 -0.875 0.000 1.115 111 K CB 0.111 31.672 32.500 -1.566 0.000 0.858 111 K HN -0.058 nan 8.250 nan 0.000 0.525 112 A N 1.011 123.675 122.820 -0.259 0.000 1.984 112 A HA 0.110 4.431 4.320 0.001 0.000 0.214 112 A C 0.795 178.343 177.584 -0.059 0.000 1.173 112 A CA 0.473 52.424 52.037 -0.144 0.000 0.673 112 A CB -0.108 18.823 19.000 -0.114 0.000 0.830 112 A HN 0.263 nan 8.150 nan 0.000 0.453 113 T N 0.244 114.778 114.554 -0.034 0.000 2.889 113 T HA 0.561 4.912 4.350 0.001 0.000 0.291 113 T C -0.192 174.522 174.700 0.024 0.000 0.995 113 T CA -0.175 61.931 62.100 0.010 0.000 1.092 113 T CB 1.255 70.130 68.868 0.011 0.000 0.954 113 T HN 0.424 nan 8.240 nan 0.000 0.506 114 R N 1.054 121.592 120.500 0.063 0.000 2.651 114 R HA 0.750 5.091 4.340 0.001 0.000 0.278 114 R C -1.856 174.466 176.300 0.036 0.000 1.010 114 R CA -0.642 55.515 56.100 0.094 0.000 0.896 114 R CB 1.793 32.211 30.300 0.196 0.000 1.211 114 R HN 0.503 nan 8.270 nan 0.000 0.456 115 V N 2.465 122.256 119.914 -0.206 0.000 3.078 115 V HA 1.012 5.133 4.120 0.001 0.000 0.311 115 V C -0.864 174.551 176.094 -1.132 0.000 1.138 115 V CA 0.242 62.150 62.300 -0.653 0.000 1.007 115 V CB 2.073 33.674 31.823 -0.370 0.000 1.045 115 V HN 0.975 nan 8.190 nan 0.000 0.432 116 G N 2.458 110.188 108.800 -1.783 0.000 2.430 116 G HA2 0.510 4.471 3.960 0.001 0.000 0.300 116 G HA3 0.510 4.471 3.960 0.001 0.000 0.300 116 G C -1.827 172.410 174.900 -1.105 0.000 1.330 116 G CA -0.040 44.304 45.100 -1.259 0.000 0.813 116 G HN 1.492 nan 8.290 nan 0.000 0.487 117 Y N -1.172 118.892 120.300 -0.394 0.000 2.650 117 Y HA 0.868 5.418 4.550 0.001 0.000 0.331 117 Y C -0.278 175.809 175.900 0.312 0.000 1.082 117 Y CA -1.369 56.690 58.100 -0.069 0.000 1.171 117 Y CB 1.737 40.195 38.460 -0.004 0.000 1.326 117 Y HN 0.614 nan 8.280 nan 0.000 0.513 118 N N -0.159 118.809 118.700 0.446 0.000 2.504 118 N HA 0.533 5.274 4.740 0.001 0.000 0.268 118 N C -2.193 173.558 175.510 0.402 0.000 1.184 118 N CA -0.604 52.670 53.050 0.374 0.000 0.875 118 N CB 2.469 41.279 38.487 0.537 0.000 1.630 118 N HN 0.635 nan 8.380 nan 0.000 0.486 119 I N 2.238 122.933 120.570 0.209 0.000 2.448 119 I HA 0.390 4.560 4.170 0.001 0.000 0.281 119 I C -1.268 174.926 176.117 0.129 0.000 1.027 119 I CA -0.310 61.143 61.300 0.256 0.000 1.111 119 I CB 0.713 38.863 38.000 0.250 0.000 1.236 119 I HN 0.345 nan 8.210 nan 0.000 0.452 120 F N 4.173 124.305 119.950 0.304 0.000 2.443 120 F HA 0.638 5.166 4.527 0.001 0.000 0.335 120 F C 0.691 176.714 175.800 0.370 0.000 1.104 120 F CA -0.389 57.795 58.000 0.307 0.000 1.013 120 F CB 2.102 41.255 39.000 0.256 0.000 1.136 120 F HN 0.346 nan 8.300 nan 0.000 0.470 121 T N 0.264 115.135 114.554 0.528 0.000 2.883 121 T HA 0.600 4.950 4.350 0.001 0.000 0.296 121 T C -0.461 174.399 174.700 0.266 0.000 1.117 121 T CA -1.372 60.986 62.100 0.431 0.000 1.006 121 T CB 1.590 70.606 68.868 0.247 0.000 1.191 121 T HN 0.519 nan 8.240 nan 0.000 0.508 122 R N 0.637 121.132 120.500 -0.008 0.000 2.679 122 R HA 0.491 4.832 4.340 0.001 0.000 0.269 122 R C -0.249 175.967 176.300 -0.140 0.000 1.076 122 R CA -0.873 55.046 56.100 -0.301 0.000 1.160 122 R CB 0.236 30.215 30.300 -0.535 0.000 1.054 122 R HN 0.329 nan 8.270 nan 0.000 0.507 123 L N 0.000 121.122 121.223 -0.168 0.000 2.949 123 L HA 0.000 4.341 4.340 0.001 0.000 0.249 123 L CA 0.000 54.785 54.840 -0.093 0.000 0.813 123 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502