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 3o6u_1_A DATA FIRST_RESID 29 DATA SEQUENCE LKDGDYTVET AKADDHGYKA KLSIKVSDGK ITEAKYNEFN GETNAXKRED DATA SEQUENCE KDYNEKXTGV SGIGPAEYEP QLEKALIEKQ SSDIDVITGA TSSSNQFKKL DATA SEQUENCE AEKVLKNAEE GKTEATLVDL E 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.870 176.870 -0.000 0.000 1.165 29 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 29 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 30 K N 1.722 122.129 120.400 0.011 0.000 2.368 30 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 30 K C -0.372 176.340 176.600 0.186 0.000 1.035 30 K CA -0.574 55.767 56.287 0.090 0.000 0.973 30 K CB 0.706 33.280 32.500 0.123 0.000 0.957 30 K HN 0.390 nan 8.250 nan 0.000 0.474 31 D N 0.569 121.053 120.400 0.140 0.000 2.400 31 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 31 D C 0.915 177.305 176.300 0.150 0.000 1.157 31 D CA 0.965 55.049 54.000 0.141 0.000 0.889 31 D CB 0.709 41.551 40.800 0.070 0.000 1.199 31 D HN 0.679 nan 8.370 nan 0.000 0.436 32 G N 0.769 109.618 108.800 0.082 0.000 2.357 32 G HA2 0.077 4.037 3.960 -0.000 0.000 0.289 32 G HA3 0.077 4.037 3.960 -0.000 0.000 0.289 32 G C -1.820 172.921 174.900 -0.265 0.000 1.302 32 G CA -0.854 44.154 45.100 -0.153 0.000 0.936 32 G HN 0.402 nan 8.290 nan 0.000 0.513 33 D N 0.203 120.311 120.400 -0.487 0.000 2.278 33 D HA 0.609 5.249 4.640 -0.000 0.000 0.245 33 D C -1.109 174.811 176.300 -0.633 0.000 1.052 33 D CA 0.251 54.043 54.000 -0.347 0.000 0.834 33 D CB 1.667 42.362 40.800 -0.175 0.000 1.194 33 D HN 0.321 nan 8.370 nan 0.000 0.481 34 Y N -0.018 120.286 120.300 0.007 0.000 2.442 34 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 34 Y C 0.324 176.230 175.900 0.009 0.000 0.976 34 Y CA -0.758 57.345 58.100 0.005 0.000 1.040 34 Y CB 2.432 40.892 38.460 0.001 0.000 1.228 34 Y HN 0.020 nan 8.280 nan 0.000 0.451 35 T N 2.820 117.456 114.554 0.136 0.000 2.881 35 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 35 T C -1.467 173.286 174.700 0.088 0.000 1.000 35 T CA -0.623 61.531 62.100 0.090 0.000 0.978 35 T CB 1.737 70.633 68.868 0.047 0.000 0.997 35 T HN 0.457 nan 8.240 nan 0.000 0.443 36 V N 2.618 122.581 119.914 0.082 0.000 2.914 36 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 36 V C -1.206 174.943 176.094 0.093 0.000 1.084 36 V CA -0.611 61.732 62.300 0.072 0.000 0.963 36 V CB 2.074 33.924 31.823 0.046 0.000 1.025 36 V HN 0.971 nan 8.190 nan 0.000 0.432 37 E N 2.066 122.321 120.200 0.092 0.000 2.366 37 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 37 E C -0.855 175.798 176.600 0.089 0.000 0.923 37 E CA -0.594 55.879 56.400 0.122 0.000 0.761 37 E CB 2.202 31.989 29.700 0.146 0.000 1.231 37 E HN 0.847 nan 8.360 nan 0.000 0.443 38 T N 0.917 115.521 114.554 0.082 0.000 2.928 38 T HA 0.262 4.612 4.350 -0.000 0.000 0.305 38 T C 1.225 175.944 174.700 0.030 0.000 1.035 38 T CA 0.108 62.235 62.100 0.045 0.000 1.145 38 T CB 1.413 70.296 68.868 0.024 0.000 0.963 38 T HN 0.559 nan 8.240 nan 0.000 0.545 39 A N 3.171 126.004 122.820 0.023 0.000 1.972 39 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 39 A C 1.030 178.618 177.584 0.007 0.000 1.169 39 A CA 1.031 53.079 52.037 0.018 0.000 0.635 39 A CB -0.456 18.553 19.000 0.014 0.000 0.810 39 A HN 0.978 nan 8.150 nan 0.000 0.446 40 K N -2.394 118.003 120.400 -0.005 0.000 2.532 40 K HA 0.702 5.022 4.320 -0.000 0.000 0.265 40 K C -0.596 175.980 176.600 -0.040 0.000 0.948 40 K CA -0.421 55.855 56.287 -0.019 0.000 0.842 40 K CB 1.533 34.026 32.500 -0.011 0.000 1.392 40 K HN 0.163 nan 8.250 nan 0.000 0.436 41 A N 1.834 124.618 122.820 -0.061 0.000 2.520 41 A HA 0.099 4.419 4.320 -0.000 0.000 0.235 41 A C 0.039 177.603 177.584 -0.033 0.000 1.065 41 A CA 0.310 52.300 52.037 -0.078 0.000 0.764 41 A CB -0.326 18.615 19.000 -0.097 0.000 1.002 41 A HN 0.883 nan 8.150 nan 0.000 0.502 42 D N 0.623 121.017 120.400 -0.010 0.000 2.376 42 D HA 0.038 4.678 4.640 -0.000 0.000 0.268 42 D C 0.597 176.910 176.300 0.021 0.000 1.252 42 D CA 0.198 54.202 54.000 0.007 0.000 1.041 42 D CB -0.051 40.758 40.800 0.014 0.000 1.109 42 D HN 0.465 nan 8.370 nan 0.000 0.552 43 D N -2.429 117.977 120.400 0.009 0.000 2.309 43 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 43 D C 0.917 177.352 176.300 0.224 0.000 0.968 43 D CA 1.142 55.179 54.000 0.061 0.000 0.882 43 D CB -0.073 40.736 40.800 0.015 0.000 0.918 43 D HN 0.497 nan 8.370 nan 0.000 0.503 44 H N -2.365 116.753 119.070 0.081 0.000 2.594 44 H HA 0.329 4.885 4.556 -0.000 0.000 0.279 44 H C 1.204 176.470 175.328 -0.104 0.000 1.042 44 H CA 0.034 56.132 56.048 0.084 0.000 1.177 44 H CB 1.004 30.935 29.762 0.282 0.000 1.524 44 H HN 0.178 nan 8.280 nan 0.000 0.537 45 G N 0.622 109.408 108.800 -0.023 0.000 2.157 45 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 45 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 45 G C -0.528 174.143 174.900 -0.382 0.000 0.982 45 G CA -0.327 44.641 45.100 -0.221 0.000 0.650 45 G HN 0.304 nan 8.290 nan 0.000 0.527 46 Y N 0.761 121.016 120.300 -0.075 0.000 2.342 46 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 46 Y C 0.875 176.601 175.900 -0.291 0.000 1.067 46 Y CA -0.546 57.434 58.100 -0.200 0.000 1.128 46 Y CB 1.299 39.676 38.460 -0.138 0.000 1.200 46 Y HN 0.039 nan 8.280 nan 0.000 0.464 47 K N 1.511 121.654 120.400 -0.429 0.000 2.211 47 K HA 0.910 5.230 4.320 -0.000 0.000 0.237 47 K C -1.039 175.290 176.600 -0.452 0.000 1.002 47 K CA -1.138 54.856 56.287 -0.489 0.000 0.885 47 K CB 1.700 33.773 32.500 -0.713 0.000 1.136 47 K HN 0.698 nan 8.250 nan 0.000 0.448 48 A N 1.384 124.129 122.820 -0.126 0.000 2.414 48 A HA 0.516 4.836 4.320 -0.000 0.000 0.306 48 A C -1.365 176.349 177.584 0.216 0.000 1.054 48 A CA -0.630 51.437 52.037 0.050 0.000 0.724 48 A CB 1.293 20.349 19.000 0.094 0.000 1.267 48 A HN 0.594 nan 8.150 nan 0.000 0.418 49 K N 1.354 121.887 120.400 0.222 0.000 2.397 49 K HA 0.627 4.947 4.320 -0.000 0.000 0.253 49 K C -2.078 174.630 176.600 0.180 0.000 0.932 49 K CA -0.684 55.725 56.287 0.203 0.000 0.795 49 K CB 1.762 34.355 32.500 0.155 0.000 1.159 49 K HN 0.580 nan 8.250 nan 0.000 0.424 50 L N 2.238 123.583 121.223 0.204 0.000 2.376 50 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 50 L C -1.333 175.618 176.870 0.135 0.000 0.987 50 L CA 0.071 55.050 54.840 0.230 0.000 0.828 50 L CB 1.942 44.094 42.059 0.156 0.000 1.249 50 L HN 0.477 nan 8.230 nan 0.000 0.409 51 S N 5.512 121.292 115.700 0.134 0.000 2.503 51 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 51 S C -0.586 174.083 174.600 0.115 0.000 1.087 51 S CA -0.533 57.728 58.200 0.102 0.000 1.042 51 S CB 1.358 64.597 63.200 0.065 0.000 1.043 51 S HN 0.647 nan 8.310 nan 0.000 0.489 52 I N -0.310 120.334 120.570 0.123 0.000 2.969 52 I HA 0.722 4.892 4.170 -0.000 0.000 0.307 52 I C -1.081 175.118 176.117 0.137 0.000 1.149 52 I CA -1.027 60.350 61.300 0.129 0.000 1.008 52 I CB 2.154 40.228 38.000 0.123 0.000 1.232 52 I HN 0.430 nan 8.210 nan 0.000 0.435 53 K N 3.175 123.643 120.400 0.113 0.000 2.397 53 K HA 0.733 5.053 4.320 -0.000 0.000 0.253 53 K C -1.923 174.746 176.600 0.115 0.000 0.932 53 K CA -0.642 55.703 56.287 0.097 0.000 0.795 53 K CB 2.378 34.909 32.500 0.051 0.000 1.159 53 K HN 0.634 nan 8.250 nan 0.000 0.424 54 V N 2.472 122.475 119.914 0.149 0.000 2.448 54 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 54 V C -0.698 175.451 176.094 0.092 0.000 1.025 54 V CA -0.697 61.681 62.300 0.130 0.000 0.859 54 V CB 1.448 33.383 31.823 0.186 0.000 0.988 54 V HN 0.787 nan 8.190 nan 0.000 0.431 55 S N 3.175 118.911 115.700 0.061 0.000 2.672 55 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 55 S C -0.319 174.302 174.600 0.035 0.000 1.145 55 S CA -0.333 57.893 58.200 0.044 0.000 1.013 55 S CB 0.708 63.928 63.200 0.033 0.000 1.017 55 S HN 0.961 nan 8.310 nan 0.000 0.487 56 D N 3.434 123.853 120.400 0.032 0.000 2.746 56 D HA -0.130 4.510 4.640 -0.000 0.000 0.236 56 D C 0.871 177.185 176.300 0.024 0.000 1.129 56 D CA 2.145 56.160 54.000 0.024 0.000 0.691 56 D CB -1.254 39.558 40.800 0.019 0.000 1.077 56 D HN 1.513 nan 8.370 nan 0.000 0.432 57 G N -0.046 108.772 108.800 0.030 0.000 2.187 57 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 57 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 57 G C 0.221 175.133 174.900 0.020 0.000 1.000 57 G CA 0.867 45.981 45.100 0.023 0.000 0.718 57 G HN 0.561 nan 8.290 nan 0.000 0.519 58 K N -0.438 119.979 120.400 0.029 0.000 2.378 58 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 58 K C 0.356 176.978 176.600 0.037 0.000 0.931 58 K CA -1.119 55.184 56.287 0.026 0.000 0.794 58 K CB 1.956 34.470 32.500 0.023 0.000 1.181 58 K HN 0.156 nan 8.250 nan 0.000 0.425 59 I N 2.051 122.642 120.570 0.034 0.000 2.587 59 I HA -0.093 4.077 4.170 -0.000 0.000 0.284 59 I C 1.130 177.276 176.117 0.048 0.000 1.134 59 I CA 0.673 62.002 61.300 0.048 0.000 1.410 59 I CB 0.624 38.651 38.000 0.045 0.000 1.392 59 I HN 0.761 nan 8.210 nan 0.000 0.545 60 T N 4.485 119.072 114.554 0.055 0.000 2.964 60 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 60 T C 0.324 175.053 174.700 0.048 0.000 1.000 60 T CA 0.360 62.487 62.100 0.046 0.000 0.992 60 T CB 0.332 69.225 68.868 0.041 0.000 1.087 60 T HN 0.509 nan 8.240 nan 0.000 0.489 61 E N 0.652 120.887 120.200 0.059 0.000 2.314 61 E HA 0.691 5.040 4.350 -0.000 0.000 0.272 61 E C -1.384 175.267 176.600 0.084 0.000 0.884 61 E CA -0.786 55.651 56.400 0.062 0.000 0.753 61 E CB 2.329 32.060 29.700 0.051 0.000 1.213 61 E HN 0.185 nan 8.360 nan 0.000 0.432 62 A N 2.312 125.192 122.820 0.100 0.000 2.402 62 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 62 A C -0.874 176.807 177.584 0.162 0.000 1.051 62 A CA -0.707 51.416 52.037 0.143 0.000 0.716 62 A CB 1.098 20.205 19.000 0.178 0.000 1.223 62 A HN 0.428 nan 8.150 nan 0.000 0.425 63 K N 2.102 122.606 120.400 0.174 0.000 2.483 63 K HA 0.547 4.866 4.320 -0.000 0.000 0.256 63 K C -1.942 174.814 176.600 0.261 0.000 0.961 63 K CA -0.427 55.962 56.287 0.169 0.000 0.873 63 K CB 1.010 33.562 32.500 0.087 0.000 1.107 63 K HN 0.698 nan 8.250 nan 0.000 0.432 64 Y N 4.100 124.500 120.300 0.167 0.000 2.350 64 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 64 Y C -1.353 174.647 175.900 0.168 0.000 0.961 64 Y CA -0.746 57.490 58.100 0.227 0.000 1.100 64 Y CB 1.359 40.075 38.460 0.428 0.000 1.179 64 Y HN 0.576 nan 8.280 nan 0.000 0.454 65 N N 5.419 123.857 118.700 -0.437 0.000 2.310 65 N HA 0.201 4.941 4.740 -0.000 0.000 0.292 65 N C -1.565 173.789 175.510 -0.260 0.000 1.049 65 N CA -0.763 52.093 53.050 -0.323 0.000 0.849 65 N CB 2.330 40.752 38.487 -0.108 0.000 1.532 65 N HN 0.746 nan 8.380 nan 0.000 0.479 66 E N 1.308 121.374 120.200 -0.223 0.000 2.313 66 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 66 E C -0.803 175.881 176.600 0.142 0.000 1.038 66 E CA -0.386 55.965 56.400 -0.081 0.000 0.863 66 E CB 1.100 30.706 29.700 -0.157 0.000 1.060 66 E HN 0.482 nan 8.360 nan 0.000 0.402 67 F N -0.685 119.306 119.950 0.069 0.000 2.744 67 F HA 0.302 4.829 4.527 -0.000 0.000 0.311 67 F C -1.150 174.781 175.800 0.218 0.000 1.144 67 F CA -1.363 56.724 58.000 0.144 0.000 0.938 67 F CB 0.923 39.933 39.000 0.017 0.000 1.292 67 F HN 0.206 nan 8.300 nan 0.000 0.444 68 N N 1.253 120.075 118.700 0.204 0.000 2.420 68 N HA 0.157 4.897 4.740 -0.000 0.000 0.262 68 N C 1.107 176.597 175.510 -0.033 0.000 1.144 68 N CA 0.850 53.847 53.050 -0.089 0.000 0.952 68 N CB 1.781 40.220 38.487 -0.081 0.000 1.081 68 N HN 1.052 nan 8.380 nan 0.000 0.480 69 G N 3.700 112.374 108.800 -0.209 0.000 2.505 69 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 69 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 69 G C 1.138 176.058 174.900 0.035 0.000 1.145 69 G CA 0.819 45.856 45.100 -0.105 0.000 0.761 69 G HN 0.656 nan 8.290 nan 0.000 0.571 70 E N -0.100 120.098 120.200 -0.004 0.000 2.102 70 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 70 E C 2.864 179.485 176.600 0.034 0.000 0.971 70 E CA 1.561 57.969 56.400 0.013 0.000 0.821 70 E CB -0.694 28.995 29.700 -0.017 0.000 0.777 70 E HN 0.607 nan 8.360 nan 0.000 0.460 71 T N -2.019 112.555 114.554 0.034 0.000 3.051 71 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 71 T C 0.963 175.707 174.700 0.074 0.000 1.085 71 T CA 0.703 62.827 62.100 0.041 0.000 1.109 71 T CB -0.017 68.866 68.868 0.024 0.000 0.921 71 T HN 0.083 nan 8.240 nan 0.000 0.488 72 N N 0.400 119.188 118.700 0.148 0.000 2.878 72 N HA -0.157 4.583 4.740 -0.000 0.000 0.247 72 N C 0.224 175.822 175.510 0.147 0.000 1.021 72 N CA 0.713 53.884 53.050 0.203 0.000 0.873 72 N CB -1.635 36.895 38.487 0.071 0.000 1.128 72 N HN 0.925 nan 8.380 nan 0.000 0.571 76 R N 1.250 121.658 120.500 -0.153 0.000 2.307 76 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 76 R C 0.299 176.554 176.300 -0.074 0.000 1.000 76 R CA 1.270 57.288 56.100 -0.137 0.000 1.023 76 R CB 0.131 30.348 30.300 -0.138 0.000 0.908 76 R HN 0.201 nan 8.270 nan 0.000 0.473 77 E N 0.679 120.851 120.200 -0.048 0.000 2.472 77 E HA -0.006 4.343 4.350 -0.000 0.000 0.196 77 E C -0.524 176.078 176.600 0.004 0.000 1.033 77 E CA -0.174 56.215 56.400 -0.018 0.000 0.886 77 E CB 0.335 30.030 29.700 -0.009 0.000 0.944 77 E HN 0.205 nan 8.360 nan 0.000 0.492 78 D N 1.711 122.115 120.400 0.008 0.000 2.393 78 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 78 D C 0.804 177.155 176.300 0.084 0.000 1.192 78 D CA 0.114 54.150 54.000 0.059 0.000 0.882 78 D CB 0.847 41.702 40.800 0.091 0.000 1.038 78 D HN -0.113 nan 8.370 nan 0.000 0.499 79 K N 2.866 123.303 120.400 0.062 0.000 2.020 79 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 79 K C 0.834 177.475 176.600 0.069 0.000 1.050 79 K CA 1.540 57.858 56.287 0.053 0.000 0.929 79 K CB 0.249 32.770 32.500 0.035 0.000 0.714 79 K HN 0.352 nan 8.250 nan 0.000 0.443 80 D N -0.656 119.791 120.400 0.079 0.000 2.144 80 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 80 D C 1.701 178.050 176.300 0.081 0.000 0.984 80 D CA 0.925 54.964 54.000 0.065 0.000 0.834 80 D CB -0.314 40.520 40.800 0.057 0.000 0.955 80 D HN 0.271 nan 8.370 nan 0.000 0.465 81 Y N 1.579 121.893 120.300 0.024 0.000 2.224 81 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 81 Y C 1.800 177.705 175.900 0.008 0.000 1.146 81 Y CA 1.582 59.699 58.100 0.027 0.000 1.182 81 Y CB -0.257 38.223 38.460 0.033 0.000 0.983 81 Y HN -0.061 nan 8.280 nan 0.000 0.524 82 N N -0.137 118.696 118.700 0.222 0.000 2.092 82 N HA -0.139 4.601 4.740 -0.000 0.000 0.189 82 N C 1.730 177.268 175.510 0.047 0.000 1.040 82 N CA 1.637 54.764 53.050 0.127 0.000 0.845 82 N CB -0.252 38.273 38.487 0.064 0.000 1.017 82 N HN 0.357 nan 8.380 nan 0.000 0.426 83 E N 0.931 121.150 120.200 0.030 0.000 2.070 83 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 83 E C 0.918 177.513 176.600 -0.009 0.000 1.004 83 E CA 0.943 57.349 56.400 0.010 0.000 0.805 83 E CB -0.025 29.680 29.700 0.009 0.000 0.744 83 E HN 0.277 nan 8.360 nan 0.000 0.451 87 G N 2.745 111.548 108.800 0.005 0.000 2.553 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G C 1.736 176.636 174.900 0.000 0.000 1.195 87 G CA 2.621 47.721 45.100 -0.000 0.000 0.779 87 G HN 0.815 nan 8.290 nan 0.000 0.577 88 V N -0.068 119.844 119.914 -0.004 0.000 2.221 88 V HA -0.113 4.006 4.120 -0.000 0.000 0.242 88 V C 2.762 178.861 176.094 0.007 0.000 1.041 88 V CA 3.044 65.344 62.300 -0.002 0.000 0.995 88 V CB -1.025 30.793 31.823 -0.008 0.000 0.635 88 V HN 0.570 nan 8.190 nan 0.000 0.448 89 S N -0.229 115.481 115.700 0.017 0.000 2.503 89 S HA 0.409 4.879 4.470 -0.000 0.000 0.217 89 S C 1.779 176.394 174.600 0.026 0.000 0.999 89 S CA 1.024 59.237 58.200 0.022 0.000 0.914 89 S CB 0.421 63.640 63.200 0.032 0.000 0.782 89 S HN 2.135 nan 8.310 nan 0.000 0.520 90 G N 0.711 109.529 108.800 0.029 0.000 2.179 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 90 G C -0.203 174.724 174.900 0.044 0.000 0.990 90 G CA 0.043 45.161 45.100 0.029 0.000 0.646 90 G HN 0.795 nan 8.290 nan 0.000 0.517 91 I N -0.131 120.482 120.570 0.072 0.000 2.741 91 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 91 I C 0.101 176.327 176.117 0.182 0.000 1.482 91 I CA -0.207 61.157 61.300 0.106 0.000 1.050 91 I CB 1.437 39.509 38.000 0.120 0.000 1.388 91 I HN 0.305 nan 8.210 nan 0.000 0.428 92 G N 5.584 114.445 108.800 0.102 0.000 2.667 92 G HA2 0.577 4.537 3.960 -0.000 0.000 0.310 92 G HA3 0.577 4.537 3.960 -0.000 0.000 0.310 92 G C -2.524 172.084 174.900 -0.487 0.000 1.259 92 G CA -1.268 43.846 45.100 0.023 0.000 1.019 92 G HN 0.377 nan 8.290 nan 0.000 0.496 93 P HA -0.180 nan 4.420 nan 0.000 0.216 93 P C 2.114 179.051 177.300 -0.605 0.000 1.154 93 P CA 2.352 64.698 63.100 -1.256 0.000 0.865 93 P CB 0.111 31.446 31.700 -0.608 0.000 0.789 94 A N -0.158 122.468 122.820 -0.323 0.000 1.948 94 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 94 A C 2.077 179.576 177.584 -0.142 0.000 1.177 94 A CA 2.016 53.951 52.037 -0.170 0.000 0.636 94 A CB -1.034 17.907 19.000 -0.098 0.000 0.815 94 A HN 0.289 nan 8.150 nan 0.000 0.449 95 E N -1.430 118.675 120.200 -0.158 0.000 2.079 95 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 95 E C 1.997 178.573 176.600 -0.041 0.000 0.961 95 E CA 1.050 57.406 56.400 -0.073 0.000 0.823 95 E CB -0.465 29.223 29.700 -0.020 0.000 0.789 95 E HN 0.902 nan 8.360 nan 0.000 0.459 96 Y N 1.791 122.087 120.300 -0.007 0.000 2.293 96 Y HA 0.060 4.610 4.550 -0.000 0.000 0.291 96 Y C 1.667 177.535 175.900 -0.053 0.000 1.137 96 Y CA 0.762 58.841 58.100 -0.035 0.000 1.202 96 Y CB -0.621 37.822 38.460 -0.027 0.000 0.990 96 Y HN -0.063 nan 8.280 nan 0.000 0.537 97 E N 1.119 121.363 120.200 0.073 0.000 2.072 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 97 E C -0.528 176.117 176.600 0.074 0.000 0.985 97 E CA 1.261 57.778 56.400 0.195 0.000 0.801 97 E CB -0.993 28.809 29.700 0.171 0.000 0.750 97 E HN 0.456 nan 8.360 nan 0.000 0.452 98 P HA -0.105 nan 4.420 nan 0.000 0.222 98 P C 1.026 178.312 177.300 -0.023 0.000 1.153 98 P CA 1.118 64.222 63.100 0.007 0.000 0.798 98 P CB 0.105 31.803 31.700 -0.004 0.000 0.796 99 Q N -0.512 119.267 119.800 -0.035 0.000 2.046 99 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 99 Q C 2.140 178.049 176.000 -0.151 0.000 0.975 99 Q CA 1.209 56.975 55.803 -0.061 0.000 0.836 99 Q CB -0.734 27.984 28.738 -0.035 0.000 0.896 99 Q HN 0.263 nan 8.270 nan 0.000 0.428 100 L N 0.662 121.708 121.223 -0.295 0.000 2.042 100 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 100 L C 2.210 178.743 176.870 -0.562 0.000 1.076 100 L CA 1.278 55.681 54.840 -0.727 0.000 0.749 100 L CB -0.428 40.789 42.059 -1.404 0.000 0.893 100 L HN 0.254 nan 8.230 nan 0.000 0.432 101 E N 0.275 120.331 120.200 -0.239 0.000 2.058 101 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 101 E C 2.215 178.843 176.600 0.048 0.000 0.997 101 E CA 1.384 57.809 56.400 0.043 0.000 0.801 101 E CB -0.041 29.715 29.700 0.093 0.000 0.746 101 E HN 0.461 nan 8.360 nan 0.000 0.450 102 K N 0.496 120.895 120.400 -0.003 0.000 2.057 102 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 102 K C 2.233 178.840 176.600 0.012 0.000 1.050 102 K CA 0.994 57.287 56.287 0.011 0.000 0.935 102 K CB -0.141 32.358 32.500 -0.002 0.000 0.715 102 K HN 0.042 nan 8.250 nan 0.000 0.439 103 A N 1.509 124.318 122.820 -0.018 0.000 1.978 103 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 103 A C 2.096 179.708 177.584 0.047 0.000 1.170 103 A CA 1.212 53.246 52.037 -0.004 0.000 0.636 103 A CB -0.478 18.496 19.000 -0.043 0.000 0.810 103 A HN 0.234 nan 8.150 nan 0.000 0.448 104 L N -0.081 121.203 121.223 0.101 0.000 2.027 104 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 104 L C 2.207 179.134 176.870 0.095 0.000 1.074 104 L CA 1.734 56.672 54.840 0.164 0.000 0.745 104 L CB -0.444 41.803 42.059 0.313 0.000 0.898 104 L HN 0.430 nan 8.230 nan 0.000 0.433 105 I N -0.541 120.078 120.570 0.082 0.000 2.315 105 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 105 I C 2.415 178.556 176.117 0.039 0.000 1.117 105 I CA 1.297 62.632 61.300 0.058 0.000 1.404 105 I CB -0.275 37.757 38.000 0.054 0.000 1.071 105 I HN 0.347 nan 8.210 nan 0.000 0.419 106 E N 1.430 121.650 120.200 0.034 0.000 2.107 106 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 106 E C 2.033 178.646 176.600 0.022 0.000 0.982 106 E CA 1.372 57.785 56.400 0.023 0.000 0.809 106 E CB 0.108 29.818 29.700 0.016 0.000 0.756 106 E HN 0.204 nan 8.360 nan 0.000 0.459 107 K N -0.367 120.050 120.400 0.028 0.000 2.314 107 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 107 K C 0.249 176.862 176.600 0.020 0.000 1.045 107 K CA 0.488 56.788 56.287 0.023 0.000 0.988 107 K CB 0.437 32.954 32.500 0.029 0.000 0.783 107 K HN 0.084 nan 8.250 nan 0.000 0.484 108 Q N 0.109 119.924 119.800 0.026 0.000 2.439 108 Q HA -0.166 4.174 4.340 -0.000 0.000 0.247 108 Q C -0.239 175.764 176.000 0.006 0.000 0.899 108 Q CA 1.360 57.174 55.803 0.017 0.000 1.201 108 Q CB -2.206 26.539 28.738 0.011 0.000 1.608 108 Q HN 0.479 nan 8.270 nan 0.000 0.563 109 S N -3.134 112.573 115.700 0.011 0.000 2.607 109 S HA 0.584 5.054 4.470 -0.000 0.000 0.273 109 S C 0.875 175.478 174.600 0.006 0.000 1.148 109 S CA -0.063 58.136 58.200 -0.003 0.000 0.833 109 S CB 1.780 64.977 63.200 -0.005 0.000 1.130 109 S HN 0.195 nan 8.310 nan 0.000 0.470 110 S N -0.449 115.240 115.700 -0.018 0.000 2.474 110 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 110 S C 0.494 175.101 174.600 0.011 0.000 0.997 110 S CA 1.181 59.367 58.200 -0.025 0.000 0.949 110 S CB -0.857 62.304 63.200 -0.065 0.000 0.766 110 S HN 0.853 nan 8.310 nan 0.000 0.517 111 D N 2.064 122.468 120.400 0.008 0.000 2.541 111 D HA 0.272 4.912 4.640 -0.000 0.000 0.231 111 D C 0.148 176.461 176.300 0.023 0.000 1.163 111 D CA -0.286 53.721 54.000 0.011 0.000 1.077 111 D CB -0.657 40.144 40.800 0.002 0.000 1.110 111 D HN 0.633 nan 8.370 nan 0.000 0.499 112 I N -1.699 118.896 120.570 0.041 0.000 2.947 112 I HA 0.524 4.694 4.170 -0.000 0.000 0.314 112 I C -0.213 175.912 176.117 0.014 0.000 1.028 112 I CA -1.110 60.211 61.300 0.035 0.000 1.077 112 I CB 1.351 39.388 38.000 0.062 0.000 1.274 112 I HN -0.154 nan 8.210 nan 0.000 0.485 113 D N 3.311 123.709 120.400 -0.003 0.000 2.304 113 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 113 D C 0.249 176.533 176.300 -0.027 0.000 1.107 113 D CA -0.256 53.736 54.000 -0.013 0.000 0.885 113 D CB 2.029 42.821 40.800 -0.015 0.000 1.192 113 D HN 0.566 nan 8.370 nan 0.000 0.436 114 V N -0.056 119.840 119.914 -0.029 0.000 3.096 114 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 114 V C 0.282 176.343 176.094 -0.055 0.000 1.088 114 V CA -0.461 61.810 62.300 -0.048 0.000 1.129 114 V CB 0.366 32.163 31.823 -0.045 0.000 1.014 114 V HN 0.375 nan 8.190 nan 0.000 0.486 115 I N 3.201 123.724 120.570 -0.078 0.000 2.304 115 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 115 I C 0.714 176.801 176.117 -0.049 0.000 1.018 115 I CA -0.178 61.087 61.300 -0.059 0.000 1.260 115 I CB 1.360 39.325 38.000 -0.058 0.000 1.390 115 I HN 0.800 nan 8.210 nan 0.000 0.475 116 T N 5.329 119.867 114.554 -0.027 0.000 2.800 116 T HA 0.145 4.495 4.350 -0.000 0.000 0.283 116 T C 1.179 175.874 174.700 -0.009 0.000 0.999 116 T CA 0.875 62.965 62.100 -0.018 0.000 1.176 116 T CB 0.267 69.131 68.868 -0.008 0.000 0.973 116 T HN 1.108 nan 8.240 nan 0.000 0.519 117 G N 2.009 110.801 108.800 -0.014 0.000 2.175 117 G HA2 0.018 3.978 3.960 -0.000 0.000 0.244 117 G HA3 0.018 3.978 3.960 -0.000 0.000 0.244 117 G C 0.286 175.180 174.900 -0.009 0.000 0.982 117 G CA -0.311 44.790 45.100 0.002 0.000 0.641 117 G HN 1.494 nan 8.290 nan 0.000 0.527 118 A N -0.502 122.274 122.820 -0.074 0.000 3.339 118 A HA 0.698 5.018 4.320 -0.000 0.000 0.219 118 A C 1.061 178.508 177.584 -0.229 0.000 0.974 118 A CA 1.325 53.233 52.037 -0.216 0.000 1.050 118 A CB -0.140 18.637 19.000 -0.372 0.000 1.271 118 A HN 0.485 nan 8.150 nan 0.000 0.565 119 T N -0.591 113.885 114.554 -0.129 0.000 2.904 119 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 119 T C 2.202 176.841 174.700 -0.101 0.000 1.059 119 T CA 2.104 64.144 62.100 -0.099 0.000 1.137 119 T CB 0.064 68.897 68.868 -0.057 0.000 0.879 119 T HN 0.507 nan 8.240 nan 0.000 0.467 120 S N 0.890 116.526 115.700 -0.105 0.000 2.348 120 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 120 S C 2.398 176.945 174.600 -0.088 0.000 1.033 120 S CA 1.542 59.695 58.200 -0.078 0.000 1.010 120 S CB -0.420 62.744 63.200 -0.060 0.000 0.891 120 S HN 0.458 nan 8.310 nan 0.000 0.442 121 S N 1.100 116.689 115.700 -0.185 0.000 2.383 121 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 121 S C 2.140 176.660 174.600 -0.133 0.000 1.026 121 S CA 1.179 59.281 58.200 -0.164 0.000 0.981 121 S CB -0.401 62.499 63.200 -0.499 0.000 0.818 121 S HN 0.541 nan 8.310 nan 0.000 0.472 122 S N 2.224 117.810 115.700 -0.190 0.000 2.356 122 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 122 S C 1.671 176.266 174.600 -0.008 0.000 1.032 122 S CA 1.277 59.407 58.200 -0.116 0.000 1.005 122 S CB -0.527 62.600 63.200 -0.121 0.000 0.867 122 S HN 0.590 nan 8.310 nan 0.000 0.449 123 N N 0.816 119.503 118.700 -0.023 0.000 2.106 123 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 123 N C 2.046 177.566 175.510 0.017 0.000 1.029 123 N CA 1.036 54.084 53.050 -0.002 0.000 0.848 123 N CB -0.153 38.325 38.487 -0.014 0.000 1.007 123 N HN 0.450 nan 8.380 nan 0.000 0.423 124 Q N 0.648 120.468 119.800 0.032 0.000 2.030 124 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 124 Q C 1.907 177.954 176.000 0.078 0.000 0.986 124 Q CA 1.529 57.375 55.803 0.071 0.000 0.843 124 Q CB -0.234 28.579 28.738 0.124 0.000 0.904 124 Q HN 0.377 nan 8.270 nan 0.000 0.420 125 F N 1.141 121.011 119.950 -0.133 0.000 2.091 125 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 125 F C 1.882 177.583 175.800 -0.166 0.000 1.103 125 F CA 1.974 59.783 58.000 -0.318 0.000 1.228 125 F CB -0.039 38.596 39.000 -0.609 0.000 0.984 125 F HN 0.011 nan 8.300 nan 0.000 0.477 126 K N 0.196 120.601 120.400 0.008 0.000 2.063 126 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 126 K C 2.063 178.591 176.600 -0.120 0.000 1.048 126 K CA 1.863 58.117 56.287 -0.055 0.000 0.928 126 K CB -0.221 32.291 32.500 0.020 0.000 0.713 126 K HN 0.293 nan 8.250 nan 0.000 0.442 127 K N 0.827 121.181 120.400 -0.076 0.000 2.057 127 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 127 K C 2.147 178.692 176.600 -0.093 0.000 1.049 127 K CA 1.138 57.387 56.287 -0.064 0.000 0.931 127 K CB -0.157 32.328 32.500 -0.025 0.000 0.714 127 K HN 0.082 nan 8.250 nan 0.000 0.440 128 L N 0.540 121.692 121.223 -0.118 0.000 2.046 128 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 128 L C 2.629 179.373 176.870 -0.211 0.000 1.077 128 L CA 1.138 55.905 54.840 -0.121 0.000 0.747 128 L CB -0.644 41.376 42.059 -0.066 0.000 0.896 128 L HN 0.221 nan 8.230 nan 0.000 0.432 129 A N 0.135 122.725 122.820 -0.382 0.000 1.902 129 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 129 A C 2.142 179.616 177.584 -0.182 0.000 1.181 129 A CA 1.779 53.608 52.037 -0.347 0.000 0.623 129 A CB -0.466 18.260 19.000 -0.457 0.000 0.818 129 A HN 0.475 nan 8.150 nan 0.000 0.443 130 E N -0.629 119.486 120.200 -0.142 0.000 2.058 130 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 130 E C 2.106 178.655 176.600 -0.084 0.000 0.997 130 E CA 1.569 57.913 56.400 -0.093 0.000 0.801 130 E CB -0.132 29.527 29.700 -0.068 0.000 0.746 130 E HN 0.494 nan 8.360 nan 0.000 0.450 131 K N 0.951 121.304 120.400 -0.078 0.000 2.103 131 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 131 K C 1.935 178.496 176.600 -0.065 0.000 1.052 131 K CA 0.622 56.874 56.287 -0.058 0.000 0.945 131 K CB -0.457 32.022 32.500 -0.035 0.000 0.722 131 K HN 0.008 nan 8.250 nan 0.000 0.443 132 V N 0.564 120.433 119.914 -0.076 0.000 2.427 132 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 132 V C 1.956 177.961 176.094 -0.149 0.000 1.051 132 V CA 1.448 63.706 62.300 -0.070 0.000 1.048 132 V CB -0.191 31.611 31.823 -0.036 0.000 0.666 132 V HN 0.325 nan 8.190 nan 0.000 0.456 133 L N -0.700 120.437 121.223 -0.143 0.000 2.141 133 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 133 L C 2.595 179.364 176.870 -0.168 0.000 1.094 133 L CA 1.463 56.206 54.840 -0.162 0.000 0.763 133 L CB -0.538 41.453 42.059 -0.114 0.000 0.908 133 L HN 0.257 nan 8.230 nan 0.000 0.437 134 K N -0.071 120.253 120.400 -0.127 0.000 2.057 134 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 134 K C 1.826 178.347 176.600 -0.132 0.000 1.050 134 K CA 1.153 57.377 56.287 -0.104 0.000 0.935 134 K CB -0.131 32.328 32.500 -0.068 0.000 0.715 134 K HN 0.291 nan 8.250 nan 0.000 0.439 135 N N 1.067 119.675 118.700 -0.154 0.000 2.244 135 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 135 N C 1.611 176.890 175.510 -0.385 0.000 1.016 135 N CA 1.150 54.109 53.050 -0.152 0.000 0.866 135 N CB -0.281 38.182 38.487 -0.040 0.000 0.980 135 N HN 0.165 nan 8.380 nan 0.000 0.430 136 A N 1.199 123.600 122.820 -0.699 0.000 1.933 136 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 136 A C 2.080 179.444 177.584 -0.367 0.000 1.175 136 A CA 1.237 52.677 52.037 -0.994 0.000 0.628 136 A CB -0.387 18.162 19.000 -0.752 0.000 0.814 136 A HN 0.307 nan 8.150 nan 0.000 0.444 137 E N -0.161 119.904 120.200 -0.225 0.000 2.072 137 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 137 E C 1.703 178.265 176.600 -0.063 0.000 0.985 137 E CA 1.389 57.722 56.400 -0.110 0.000 0.801 137 E CB -0.153 29.496 29.700 -0.085 0.000 0.750 137 E HN 0.788 nan 8.360 nan 0.000 0.452 138 E N -0.340 119.824 120.200 -0.059 0.000 2.481 138 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 138 E C 0.851 177.469 176.600 0.030 0.000 1.047 138 E CA 0.306 56.699 56.400 -0.011 0.000 0.867 138 E CB 0.351 30.048 29.700 -0.005 0.000 0.858 138 E HN 0.277 nan 8.360 nan 0.000 0.513 139 G N 3.086 111.917 108.800 0.051 0.000 2.295 139 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.287 139 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.287 139 G C -0.030 174.999 174.900 0.216 0.000 1.055 139 G CA 0.567 45.783 45.100 0.194 0.000 0.922 139 G HN 0.235 nan 8.290 nan 0.000 0.503 140 K N 0.381 120.913 120.400 0.219 0.000 2.316 140 K HA 0.406 4.726 4.320 -0.000 0.000 0.289 140 K C 1.943 178.667 176.600 0.207 0.000 1.070 140 K CA 0.234 56.619 56.287 0.162 0.000 0.928 140 K CB 0.291 32.855 32.500 0.106 0.000 1.039 140 K HN 0.262 nan 8.250 nan 0.000 0.480 141 T N 0.990 115.598 114.554 0.090 0.000 2.857 141 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 141 T C 0.528 175.230 174.700 0.004 0.000 1.048 141 T CA 0.431 62.534 62.100 0.005 0.000 1.139 141 T CB -0.214 68.638 68.868 -0.026 0.000 0.874 141 T HN 0.685 nan 8.240 nan 0.000 0.455 142 E N 2.314 122.532 120.200 0.030 0.000 2.383 142 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 142 E C -0.293 176.334 176.600 0.044 0.000 1.050 142 E CA -0.554 55.861 56.400 0.025 0.000 0.896 142 E CB 0.799 30.512 29.700 0.023 0.000 0.982 142 E HN 0.361 nan 8.360 nan 0.000 0.424 143 A N 2.768 125.608 122.820 0.034 0.000 2.477 143 A HA 0.351 4.671 4.320 -0.000 0.000 0.246 143 A C 0.402 178.014 177.584 0.046 0.000 1.078 143 A CA 0.026 52.090 52.037 0.046 0.000 0.770 143 A CB -0.032 18.990 19.000 0.035 0.000 1.011 143 A HN 0.732 nan 8.150 nan 0.000 0.494 144 T N 0.407 114.992 114.554 0.052 0.000 2.932 144 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 144 T C -0.330 174.395 174.700 0.043 0.000 1.039 144 T CA -0.793 61.332 62.100 0.042 0.000 1.024 144 T CB 0.919 69.809 68.868 0.037 0.000 1.090 144 T HN 0.428 nan 8.240 nan 0.000 0.496 145 L N 1.777 123.021 121.223 0.035 0.000 2.307 145 L HA 0.642 4.982 4.340 -0.000 0.000 0.282 145 L C -0.623 176.264 176.870 0.028 0.000 1.051 145 L CA -1.219 53.642 54.840 0.036 0.000 0.804 145 L CB 1.736 43.814 42.059 0.031 0.000 1.197 145 L HN 0.469 nan 8.230 nan 0.000 0.431 146 V N 1.844 121.776 119.914 0.030 0.000 2.417 146 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 146 V C -0.457 175.648 176.094 0.019 0.000 1.024 146 V CA -0.559 61.753 62.300 0.020 0.000 0.861 146 V CB 1.908 33.742 31.823 0.018 0.000 0.985 146 V HN 0.604 nan 8.190 nan 0.000 0.436 147 D N 4.307 124.714 120.400 0.012 0.000 2.428 147 D HA 0.326 4.966 4.640 -0.000 0.000 0.221 147 D C 0.772 177.077 176.300 0.007 0.000 1.123 147 D CA -0.055 53.951 54.000 0.009 0.000 0.869 147 D CB 1.298 42.102 40.800 0.007 0.000 1.032 147 D HN 0.409 nan 8.370 nan 0.000 0.506 148 L N 2.087 123.316 121.223 0.010 0.000 2.202 148 L HA 0.087 4.426 4.340 -0.000 0.000 0.205 148 L C 1.698 178.570 176.870 0.004 0.000 1.083 148 L CA 0.403 55.248 54.840 0.008 0.000 0.790 148 L CB -0.661 41.407 42.059 0.015 0.000 0.942 148 L HN 0.395 nan 8.230 nan 0.000 0.452 149 E N 0.000 120.202 120.200 0.003 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.401 56.400 0.001 0.000 0.976 149 E CB 0.000 29.700 29.700 0.000 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440