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 1kdk_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPPAVHLSNG PGQEPIAVMT FDLTKITKTS SSFEVRTWDP EGVIFYGDTN DATA SEQUENCE PKDDWFMLGL RDGRPEIQLH NHWAQLTVGA GPRLDDGRWH QVEVKMEGDS DATA SEQUENCE VLLEVDGEEV LRLRQVSGPL TSKRHPIMRI ALGGLLFPAS NLRLPLVPAL DATA SEQUENCE DGcLRRDSWL DKQAEISASA PTSLRSc 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.225 176.300 -0.125 0.000 2.045 12 D CA 0.000 53.929 54.000 -0.119 0.000 0.868 12 D CB 0.000 40.856 40.800 0.093 0.000 0.688 13 P HA 0.186 nan 4.420 nan 0.000 0.259 13 P C -2.209 175.033 177.300 -0.097 0.000 1.163 13 P CA -0.175 62.850 63.100 -0.124 0.000 0.760 13 P CB -0.464 31.145 31.700 -0.151 0.000 0.762 14 P HA -0.204 nan 4.420 nan 0.000 0.110 14 P C -0.574 176.726 177.300 -0.001 0.000 0.739 14 P CA 1.187 64.281 63.100 -0.011 0.000 1.065 14 P CB -0.790 30.907 31.700 -0.004 0.000 1.586 15 A N 2.832 125.663 122.820 0.020 0.000 2.305 15 A HA 0.608 4.929 4.320 0.002 0.000 0.322 15 A C -0.221 177.392 177.584 0.047 0.000 1.187 15 A CA -0.557 51.519 52.037 0.066 0.000 0.825 15 A CB 1.382 20.485 19.000 0.173 0.000 1.164 15 A HN 0.343 nan 8.150 nan 0.000 0.498 16 V N 3.623 123.577 119.914 0.066 0.000 2.769 16 V HA 0.402 4.523 4.120 0.002 0.000 0.312 16 V C -0.355 175.745 176.094 0.010 0.000 1.058 16 V CA -0.819 61.507 62.300 0.043 0.000 0.952 16 V CB 1.576 33.450 31.823 0.083 0.000 1.019 16 V HN 0.944 nan 8.190 nan 0.000 0.445 17 H N 5.761 124.885 119.070 0.091 0.000 2.683 17 H HA 0.226 4.783 4.556 0.002 0.000 0.339 17 H C 0.784 176.148 175.328 0.060 0.000 1.081 17 H CA 0.138 56.231 56.048 0.075 0.000 1.432 17 H CB 1.580 31.376 29.762 0.056 0.000 1.462 17 H HN 0.578 nan 8.280 nan 0.000 0.557 18 L N 1.872 123.196 121.223 0.169 0.000 2.376 18 L HA -0.067 4.274 4.340 0.002 0.000 0.219 18 L C 0.342 177.258 176.870 0.076 0.000 1.133 18 L CA 0.712 55.613 54.840 0.103 0.000 0.816 18 L CB 0.066 42.176 42.059 0.084 0.000 0.933 18 L HN 0.453 nan 8.230 nan 0.000 0.449 19 S N -1.683 114.071 115.700 0.091 0.000 2.540 19 S HA 0.344 4.815 4.470 0.002 0.000 0.275 19 S C -0.660 173.955 174.600 0.025 0.000 1.123 19 S CA -0.882 57.342 58.200 0.040 0.000 0.907 19 S CB 1.929 65.141 63.200 0.020 0.000 1.081 19 S HN -0.020 nan 8.310 nan 0.000 0.476 20 N N 1.268 119.970 118.700 0.003 0.000 2.817 20 N HA 0.519 5.260 4.740 0.002 0.000 0.234 20 N C 0.891 176.384 175.510 -0.029 0.000 1.066 20 N CA 1.163 54.202 53.050 -0.018 0.000 0.926 20 N CB 0.310 38.794 38.487 -0.006 0.000 1.176 20 N HN 1.161 nan 8.380 nan 0.000 0.506 21 G N 4.536 113.312 108.800 -0.040 0.000 3.226 21 G HA2 -0.271 3.690 3.960 0.002 0.000 0.270 21 G HA3 -0.271 3.690 3.960 0.002 0.000 0.270 21 G C -1.229 173.655 174.900 -0.026 0.000 1.592 21 G CA 0.170 45.249 45.100 -0.035 0.000 1.055 21 G HN 0.512 nan 8.290 nan 0.000 0.582 22 P HA 0.211 nan 4.420 nan 0.000 0.225 22 P C 1.230 178.516 177.300 -0.023 0.000 1.156 22 P CA 2.018 65.105 63.100 -0.022 0.000 0.787 22 P CB -0.486 31.200 31.700 -0.024 0.000 0.802 23 G N 1.117 109.903 108.800 -0.024 0.000 2.381 23 G HA2 -0.248 3.713 3.960 0.002 0.000 0.281 23 G HA3 -0.248 3.713 3.960 0.002 0.000 0.281 23 G C 0.443 175.319 174.900 -0.040 0.000 0.984 23 G CA 0.262 45.346 45.100 -0.027 0.000 1.339 23 G HN 0.405 nan 8.290 nan 0.000 0.485 24 Q N -0.140 119.631 119.800 -0.048 0.000 2.525 24 Q HA 0.096 4.437 4.340 0.002 0.000 0.203 24 Q C 1.244 177.192 176.000 -0.087 0.000 0.947 24 Q CA 0.818 56.583 55.803 -0.063 0.000 0.881 24 Q CB 0.367 29.073 28.738 -0.054 0.000 1.049 24 Q HN 0.877 nan 8.270 nan 0.000 0.600 25 E N 2.286 122.440 120.200 -0.077 0.000 2.232 25 E HA 0.428 4.779 4.350 0.002 0.000 0.265 25 E C -2.495 174.056 176.600 -0.081 0.000 1.001 25 E CA -2.275 54.071 56.400 -0.091 0.000 0.870 25 E CB 0.796 30.451 29.700 -0.074 0.000 1.175 25 E HN -0.086 nan 8.360 nan 0.000 0.407 26 P HA 0.059 nan 4.420 nan 0.000 0.272 26 P C 0.881 178.149 177.300 -0.053 0.000 1.240 26 P CA -0.186 62.868 63.100 -0.076 0.000 0.791 26 P CB 0.539 32.187 31.700 -0.088 0.000 0.978 27 I N -2.092 118.454 120.570 -0.041 0.000 2.716 27 I HA 0.345 4.516 4.170 0.002 0.000 0.259 27 I C 0.587 176.683 176.117 -0.034 0.000 1.172 27 I CA 0.505 61.791 61.300 -0.022 0.000 1.478 27 I CB -0.121 37.882 38.000 0.004 0.000 1.104 27 I HN 0.176 nan 8.210 nan 0.000 0.439 28 A N 0.673 123.456 122.820 -0.061 0.000 2.566 28 A HA 0.728 5.049 4.320 0.002 0.000 0.297 28 A C -1.149 176.378 177.584 -0.096 0.000 1.059 28 A CA -0.419 51.575 52.037 -0.072 0.000 0.691 28 A CB 1.749 20.703 19.000 -0.076 0.000 1.282 28 A HN -0.026 nan 8.150 nan 0.000 0.401 29 V N 2.567 122.434 119.914 -0.079 0.000 2.483 29 V HA 0.586 4.707 4.120 0.002 0.000 0.297 29 V C -0.277 175.771 176.094 -0.078 0.000 1.027 29 V CA -0.149 62.111 62.300 -0.067 0.000 0.855 29 V CB 1.395 33.195 31.823 -0.039 0.000 0.995 29 V HN 0.934 nan 8.190 nan 0.000 0.424 30 M N 3.011 122.565 119.600 -0.077 0.000 2.508 30 M HA 0.607 5.088 4.480 0.002 0.000 0.327 30 M C -0.230 175.976 176.300 -0.158 0.000 1.160 30 M CA -0.117 55.089 55.300 -0.158 0.000 0.980 30 M CB 2.385 34.882 32.600 -0.172 0.000 1.693 30 M HN 0.564 nan 8.290 nan 0.000 0.452 31 T N 2.352 116.705 114.554 -0.335 0.000 2.829 31 T HA 0.745 5.096 4.350 0.002 0.000 0.280 31 T C -1.280 173.157 174.700 -0.439 0.000 0.999 31 T CA -0.416 61.558 62.100 -0.209 0.000 0.983 31 T CB 0.684 69.490 68.868 -0.103 0.000 0.968 31 T HN 0.293 nan 8.240 nan 0.000 0.446 32 F N 1.300 121.261 119.950 0.018 0.000 2.565 32 F HA 0.387 4.915 4.527 0.001 0.000 0.313 32 F C 0.149 175.963 175.800 0.024 0.000 1.091 32 F CA -1.317 56.698 58.000 0.025 0.000 0.915 32 F CB 1.417 40.436 39.000 0.031 0.000 1.208 32 F HN 0.367 nan 8.300 nan 0.000 0.453 33 D N 2.696 123.218 120.400 0.204 0.000 2.365 33 D HA 0.160 4.801 4.640 0.002 0.000 0.237 33 D C 0.756 177.138 176.300 0.137 0.000 1.190 33 D CA -0.087 53.995 54.000 0.137 0.000 0.867 33 D CB 1.091 41.946 40.800 0.092 0.000 1.050 33 D HN 0.347 nan 8.370 nan 0.000 0.491 34 L N 3.584 124.877 121.223 0.117 0.000 2.275 34 L HA -0.101 4.240 4.340 0.002 0.000 0.215 34 L C 2.608 179.516 176.870 0.065 0.000 1.119 34 L CA 1.445 56.336 54.840 0.085 0.000 0.790 34 L CB -1.115 40.992 42.059 0.080 0.000 0.919 34 L HN 0.621 nan 8.230 nan 0.000 0.443 35 T N -4.700 109.894 114.554 0.066 0.000 3.035 35 T HA -0.142 4.209 4.350 0.002 0.000 0.268 35 T C 1.873 176.600 174.700 0.045 0.000 1.109 35 T CA 1.062 63.192 62.100 0.051 0.000 1.119 35 T CB -0.006 68.891 68.868 0.049 0.000 0.900 35 T HN 0.188 nan 8.240 nan 0.000 0.503 36 K N -0.425 120.009 120.400 0.056 0.000 2.335 36 K HA 0.405 4.726 4.320 0.002 0.000 0.195 36 K C 0.309 176.939 176.600 0.049 0.000 1.058 36 K CA -0.379 55.940 56.287 0.052 0.000 0.988 36 K CB 0.068 32.606 32.500 0.063 0.000 0.880 36 K HN 0.247 nan 8.250 nan 0.000 0.513 37 I N 1.879 122.481 120.570 0.055 0.000 2.906 37 I HA -0.233 3.938 4.170 0.002 0.000 0.302 37 I C 1.265 177.386 176.117 0.007 0.000 1.220 37 I CA 1.044 62.363 61.300 0.030 0.000 1.441 37 I CB 0.929 38.936 38.000 0.011 0.000 1.336 37 I HN 0.384 nan 8.210 nan 0.000 0.565 38 T N 2.709 117.261 114.554 -0.003 0.000 3.221 38 T HA 0.145 4.496 4.350 0.002 0.000 0.250 38 T C 0.794 175.475 174.700 -0.032 0.000 0.988 38 T CA -0.436 61.656 62.100 -0.014 0.000 1.163 38 T CB -0.201 68.662 68.868 -0.008 0.000 1.098 38 T HN 0.352 nan 8.240 nan 0.000 0.422 39 K N 3.845 124.224 120.400 -0.036 0.000 2.351 39 K HA 0.179 4.500 4.320 0.002 0.000 0.287 39 K C -0.252 176.298 176.600 -0.082 0.000 1.068 39 K CA 0.204 56.458 56.287 -0.055 0.000 0.998 39 K CB 0.170 32.639 32.500 -0.051 0.000 0.968 39 K HN 0.544 nan 8.250 nan 0.000 0.464 40 T N 0.269 114.772 114.554 -0.084 0.000 3.315 40 T HA 0.220 4.571 4.350 0.002 0.000 0.275 40 T C -0.314 174.323 174.700 -0.105 0.000 1.598 40 T CA -0.722 61.316 62.100 -0.104 0.000 1.368 40 T CB -0.154 68.659 68.868 -0.091 0.000 1.079 40 T HN 0.374 nan 8.240 nan 0.000 0.703 41 S N -0.032 115.599 115.700 -0.114 0.000 2.570 41 S HA 0.816 5.287 4.470 0.002 0.000 0.270 41 S C -1.108 173.407 174.600 -0.141 0.000 1.149 41 S CA -0.784 57.350 58.200 -0.109 0.000 0.837 41 S CB 1.880 65.023 63.200 -0.096 0.000 1.124 41 S HN 0.356 nan 8.310 nan 0.000 0.465 42 S N 1.014 116.627 115.700 -0.146 0.000 2.549 42 S HA 0.944 5.415 4.470 0.002 0.000 0.280 42 S C -1.160 173.271 174.600 -0.281 0.000 1.109 42 S CA -0.692 57.350 58.200 -0.264 0.000 0.905 42 S CB 1.729 64.764 63.200 -0.275 0.000 1.081 42 S HN 1.567 nan 8.310 nan 0.000 0.477 43 S N 1.130 116.566 115.700 -0.439 0.000 2.537 43 S HA 0.912 5.383 4.470 0.002 0.000 0.271 43 S C -1.126 173.282 174.600 -0.320 0.000 1.148 43 S CA -0.991 56.993 58.200 -0.360 0.000 0.868 43 S CB 1.068 64.103 63.200 -0.275 0.000 1.115 43 S HN 1.078 nan 8.310 nan 0.000 0.461 44 F N -1.360 118.436 119.950 -0.257 0.000 2.858 44 F HA 0.783 5.311 4.527 0.001 0.000 0.319 44 F C -1.359 174.434 175.800 -0.013 0.000 1.166 44 F CA -1.073 56.828 58.000 -0.165 0.000 0.899 44 F CB 0.726 39.657 39.000 -0.114 0.000 1.332 44 F HN 0.599 nan 8.300 nan 0.000 0.461 45 E N 1.002 121.357 120.200 0.260 0.000 2.212 45 E HA 0.660 5.011 4.350 0.002 0.000 0.268 45 E C -1.661 175.329 176.600 0.650 0.000 0.902 45 E CA -1.271 55.307 56.400 0.298 0.000 0.779 45 E CB 3.112 32.862 29.700 0.084 0.000 1.172 45 E HN 0.591 nan 8.360 nan 0.000 0.409 46 V N 2.785 123.094 119.914 0.659 0.000 2.876 46 V HA 0.628 4.749 4.120 0.002 0.000 0.312 46 V C -1.428 174.782 176.094 0.193 0.000 1.085 46 V CA -0.638 61.980 62.300 0.530 0.000 0.945 46 V CB 2.069 34.200 31.823 0.513 0.000 1.017 46 V HN 0.683 nan 8.190 nan 0.000 0.428 47 R N 2.890 123.259 120.500 -0.218 0.000 2.533 47 R HA 0.735 5.076 4.340 0.002 0.000 0.288 47 R C -1.298 174.760 176.300 -0.403 0.000 1.039 47 R CA 0.001 55.723 56.100 -0.631 0.000 0.909 47 R CB 2.062 31.393 30.300 -1.615 0.000 1.195 47 R HN 0.913 nan 8.270 nan 0.000 0.438 48 T N 1.827 116.152 114.554 -0.381 0.000 2.786 48 T HA 0.343 4.694 4.350 0.002 0.000 0.316 48 T C -1.312 173.156 174.700 -0.386 0.000 1.503 48 T CA -0.470 61.484 62.100 -0.243 0.000 1.019 48 T CB 0.816 69.645 68.868 -0.064 0.000 1.415 48 T HN 0.708 nan 8.240 nan 0.000 0.496 49 W N 0.665 121.953 121.300 -0.020 0.000 2.870 49 W HA 0.368 5.029 4.660 0.002 0.000 0.358 49 W C 0.250 176.770 176.519 0.003 0.000 1.043 49 W CA -0.438 56.902 57.345 -0.009 0.000 1.692 49 W CB 0.745 30.198 29.460 -0.013 0.000 1.100 49 W HN 0.514 nan 8.180 nan 0.000 0.557 50 D N 1.797 122.302 120.400 0.175 0.000 2.295 50 D HA 0.094 4.735 4.640 0.002 0.000 0.248 50 D C -1.222 175.127 176.300 0.081 0.000 1.154 50 D CA -2.068 52.004 54.000 0.119 0.000 0.857 50 D CB 1.885 42.740 40.800 0.091 0.000 1.117 50 D HN -0.075 nan 8.370 nan 0.000 0.468 51 P HA 0.040 nan 4.420 nan 0.000 0.245 51 P C -0.152 177.170 177.300 0.038 0.000 1.206 51 P CA 0.354 63.486 63.100 0.052 0.000 0.781 51 P CB 0.698 32.431 31.700 0.054 0.000 0.994 52 E N -0.409 119.813 120.200 0.036 0.000 2.308 52 E HA 0.555 4.906 4.350 0.002 0.000 0.275 52 E C -1.015 175.600 176.600 0.024 0.000 0.890 52 E CA -0.792 55.624 56.400 0.026 0.000 0.754 52 E CB 1.863 31.576 29.700 0.021 0.000 1.207 52 E HN 0.074 nan 8.360 nan 0.000 0.426 53 G N 0.858 109.668 108.800 0.017 0.000 2.336 53 G HA2 0.194 4.155 3.960 0.002 0.000 0.300 53 G HA3 0.194 4.155 3.960 0.002 0.000 0.300 53 G C -1.515 173.387 174.900 0.004 0.000 1.375 53 G CA -0.564 44.542 45.100 0.010 0.000 0.885 53 G HN 0.420 nan 8.290 nan 0.000 0.599 54 V N 1.055 120.964 119.914 -0.009 0.000 2.546 54 V HA 0.375 4.496 4.120 0.002 0.000 0.284 54 V C 1.228 177.332 176.094 0.017 0.000 1.050 54 V CA -0.211 62.080 62.300 -0.015 0.000 0.981 54 V CB 1.237 33.031 31.823 -0.047 0.000 0.990 54 V HN 0.662 nan 8.190 nan 0.000 0.474 55 I N 3.668 124.261 120.570 0.037 0.000 2.499 55 I HA 0.211 4.382 4.170 0.002 0.000 0.243 55 I C 0.416 176.617 176.117 0.140 0.000 1.085 55 I CA 1.062 62.416 61.300 0.090 0.000 1.422 55 I CB 0.257 38.359 38.000 0.171 0.000 1.165 55 I HN 0.693 nan 8.210 nan 0.000 0.440 56 F N -0.945 119.024 119.950 0.031 0.000 2.686 56 F HA 0.579 5.107 4.527 0.001 0.000 0.311 56 F C -1.341 174.561 175.800 0.169 0.000 1.128 56 F CA -1.397 56.610 58.000 0.011 0.000 0.946 56 F CB 1.135 40.063 39.000 -0.121 0.000 1.336 56 F HN -0.105 nan 8.300 nan 0.000 0.457 57 Y N 0.942 121.333 120.300 0.151 0.000 2.512 57 Y HA 0.847 5.399 4.550 0.002 0.000 0.348 57 Y C -0.809 175.285 175.900 0.323 0.000 0.990 57 Y CA -0.892 57.272 58.100 0.107 0.000 1.033 57 Y CB 2.419 40.841 38.460 -0.063 0.000 1.259 57 Y HN 1.089 nan 8.280 nan 0.000 0.461 58 G N 3.079 111.710 108.800 -0.282 0.000 2.659 58 G HA2 0.557 4.518 3.960 0.002 0.000 0.296 58 G HA3 0.557 4.518 3.960 0.002 0.000 0.296 58 G C -2.290 172.433 174.900 -0.295 0.000 1.369 58 G CA -0.695 44.365 45.100 -0.065 0.000 0.937 58 G HN 0.860 nan 8.290 nan 0.000 0.485 59 D N -1.817 118.578 120.400 -0.009 0.000 2.639 59 D HA 0.501 5.142 4.640 0.002 0.000 0.271 59 D C 0.610 176.995 176.300 0.141 0.000 1.254 59 D CA 0.151 54.220 54.000 0.115 0.000 0.810 59 D CB 1.007 41.962 40.800 0.257 0.000 1.351 59 D HN 0.547 nan 8.370 nan 0.000 0.427 60 T N -2.530 112.119 114.554 0.159 0.000 2.978 60 T HA 0.248 4.599 4.350 0.002 0.000 0.248 60 T C 0.273 175.031 174.700 0.097 0.000 1.018 60 T CA 0.021 62.172 62.100 0.085 0.000 1.026 60 T CB -0.139 68.790 68.868 0.102 0.000 1.032 60 T HN 0.458 nan 8.240 nan 0.000 0.485 61 N N 1.486 120.315 118.700 0.216 0.000 2.478 61 N HA 0.331 5.072 4.740 0.002 0.000 0.291 61 N C -2.725 172.985 175.510 0.334 0.000 1.090 61 N CA -1.896 51.301 53.050 0.245 0.000 0.911 61 N CB 2.711 41.345 38.487 0.246 0.000 1.546 61 N HN -0.107 nan 8.380 nan 0.000 0.500 62 P HA 0.021 nan 4.420 nan 0.000 0.237 62 P C 0.376 177.763 177.300 0.146 0.000 1.178 62 P CA 0.798 64.120 63.100 0.369 0.000 0.766 62 P CB 0.725 32.635 31.700 0.350 0.000 0.876 63 K N 0.494 120.976 120.400 0.137 0.000 2.099 63 K HA -0.016 4.305 4.320 0.002 0.000 0.203 63 K C 1.003 177.682 176.600 0.131 0.000 1.047 63 K CA 1.538 57.843 56.287 0.030 0.000 0.963 63 K CB -0.097 32.416 32.500 0.022 0.000 0.759 63 K HN 0.192 nan 8.250 nan 0.000 0.451 64 D N -0.665 119.886 120.400 0.252 0.000 2.562 64 D HA 0.041 4.682 4.640 0.002 0.000 0.246 64 D C -0.877 175.640 176.300 0.362 0.000 1.347 64 D CA -0.243 53.936 54.000 0.299 0.000 0.800 64 D CB 0.198 41.135 40.800 0.227 0.000 1.111 64 D HN -0.077 nan 8.370 nan 0.000 0.508 65 D N 1.314 121.936 120.400 0.370 0.000 2.364 65 D HA 0.254 4.895 4.640 0.002 0.000 0.251 65 D C -1.191 175.318 176.300 0.349 0.000 1.282 65 D CA -0.484 53.682 54.000 0.276 0.000 0.927 65 D CB 0.409 41.352 40.800 0.238 0.000 1.267 65 D HN 0.235 nan 8.370 nan 0.000 0.531 66 W N 2.686 124.119 121.300 0.221 0.000 3.075 66 W HA 0.695 5.356 4.660 0.002 0.000 0.334 66 W C -2.114 174.508 176.519 0.171 0.000 1.243 66 W CA -1.363 56.059 57.345 0.130 0.000 1.170 66 W CB 0.698 30.309 29.460 0.252 0.000 1.452 66 W HN 0.137 nan 8.180 nan 0.000 0.572 67 F N 3.672 123.730 119.950 0.180 0.000 2.596 67 F HA 0.694 5.222 4.527 0.002 0.000 0.311 67 F C -1.337 174.508 175.800 0.074 0.000 1.116 67 F CA -1.051 56.985 58.000 0.060 0.000 0.957 67 F CB 2.235 41.217 39.000 -0.030 0.000 1.250 67 F HN 0.351 nan 8.300 nan 0.000 0.444 68 M N 7.322 126.677 119.600 -0.410 0.000 2.446 68 M HA 0.532 5.013 4.480 0.002 0.000 0.294 68 M C -2.412 173.416 176.300 -0.787 0.000 1.158 68 M CA -0.923 54.166 55.300 -0.351 0.000 0.899 68 M CB 2.135 34.765 32.600 0.051 0.000 1.687 68 M HN 0.773 nan 8.290 nan 0.000 0.455 69 L N 4.289 125.124 121.223 -0.647 0.000 2.305 69 L HA 0.925 5.266 4.340 0.002 0.000 0.284 69 L C -0.558 176.215 176.870 -0.161 0.000 1.013 69 L CA 0.307 54.909 54.840 -0.396 0.000 0.819 69 L CB 1.545 43.448 42.059 -0.259 0.000 1.227 69 L HN 0.816 nan 8.230 nan 0.000 0.417 70 G N 4.479 113.233 108.800 -0.076 0.000 2.870 70 G HA2 0.562 4.523 3.960 0.002 0.000 0.299 70 G HA3 0.562 4.523 3.960 0.002 0.000 0.299 70 G C -1.757 173.154 174.900 0.019 0.000 1.324 70 G CA -0.858 44.237 45.100 -0.007 0.000 0.808 70 G HN 0.572 nan 8.290 nan 0.000 0.535 71 L N 0.203 121.441 121.223 0.025 0.000 2.334 71 L HA 0.744 5.085 4.340 0.002 0.000 0.276 71 L C -0.024 176.855 176.870 0.015 0.000 1.014 71 L CA -0.858 53.996 54.840 0.023 0.000 0.815 71 L CB 2.169 44.247 42.059 0.031 0.000 1.268 71 L HN 0.480 nan 8.230 nan 0.000 0.428 72 R N 2.326 122.832 120.500 0.011 0.000 2.533 72 R HA 0.206 4.547 4.340 0.002 0.000 0.288 72 R C -1.220 175.087 176.300 0.012 0.000 1.039 72 R CA -0.418 55.689 56.100 0.012 0.000 0.909 72 R CB 1.271 31.577 30.300 0.010 0.000 1.195 72 R HN 0.749 nan 8.270 nan 0.000 0.438 73 D N 3.218 123.628 120.400 0.017 0.000 2.772 73 D HA -0.190 4.451 4.640 0.002 0.000 0.233 73 D C 0.789 177.099 176.300 0.017 0.000 1.143 73 D CA 1.908 55.919 54.000 0.018 0.000 0.700 73 D CB -1.029 39.779 40.800 0.014 0.000 1.076 73 D HN 1.078 nan 8.370 nan 0.000 0.430 74 G N -0.717 108.094 108.800 0.018 0.000 2.267 74 G HA2 -0.387 3.574 3.960 0.002 0.000 0.257 74 G HA3 -0.387 3.574 3.960 0.002 0.000 0.257 74 G C 0.453 175.348 174.900 -0.008 0.000 0.998 74 G CA 0.637 45.743 45.100 0.011 0.000 0.620 74 G HN 0.534 nan 8.290 nan 0.000 0.529 75 R N 0.880 121.376 120.500 -0.007 0.000 2.668 75 R HA 0.496 4.837 4.340 0.002 0.000 0.279 75 R C -2.590 173.708 176.300 -0.004 0.000 0.976 75 R CA -2.113 53.977 56.100 -0.017 0.000 0.978 75 R CB 1.184 31.477 30.300 -0.011 0.000 1.133 75 R HN 0.042 nan 8.270 nan 0.000 0.484 76 P HA -0.115 nan 4.420 nan 0.000 0.264 76 P C -1.092 176.210 177.300 0.003 0.000 1.179 76 P CA 0.532 63.642 63.100 0.017 0.000 0.763 76 P CB 0.482 32.198 31.700 0.026 0.000 0.806 77 E N 2.597 122.792 120.200 -0.009 0.000 2.275 77 E HA 0.475 4.827 4.350 0.002 0.000 0.270 77 E C -1.297 175.249 176.600 -0.090 0.000 0.882 77 E CA -0.580 55.800 56.400 -0.032 0.000 0.758 77 E CB 1.018 30.704 29.700 -0.023 0.000 1.195 77 E HN 0.277 nan 8.360 nan 0.000 0.419 78 I N 3.401 123.902 120.570 -0.115 0.000 2.441 78 I HA 0.281 4.452 4.170 0.002 0.000 0.295 78 I C -0.329 175.665 176.117 -0.206 0.000 0.994 78 I CA -0.657 60.485 61.300 -0.264 0.000 1.144 78 I CB 1.875 39.734 38.000 -0.235 0.000 1.314 78 I HN 0.469 nan 8.210 nan 0.000 0.445 79 Q N 6.368 126.016 119.800 -0.255 0.000 2.337 79 Q HA 0.739 5.080 4.340 0.002 0.000 0.266 79 Q C -1.294 174.529 176.000 -0.295 0.000 1.023 79 Q CA -0.715 55.021 55.803 -0.111 0.000 0.829 79 Q CB 3.418 32.272 28.738 0.192 0.000 1.306 79 Q HN 0.504 nan 8.270 nan 0.000 0.449 80 L N 1.669 122.678 121.223 -0.358 0.000 2.472 80 L HA 0.579 4.920 4.340 0.002 0.000 0.260 80 L C -1.977 174.551 176.870 -0.569 0.000 0.963 80 L CA -0.613 53.974 54.840 -0.421 0.000 0.829 80 L CB 2.261 44.268 42.059 -0.087 0.000 1.348 80 L HN 0.846 nan 8.230 nan 0.000 0.408 81 H N 4.676 123.169 119.070 -0.961 0.000 2.924 81 H HA 0.542 5.099 4.556 0.002 0.000 0.333 81 H C -1.393 173.697 175.328 -0.396 0.000 0.979 81 H CA -0.270 55.358 56.048 -0.700 0.000 1.326 81 H CB 1.205 30.413 29.762 -0.924 0.000 1.600 81 H HN 0.829 nan 8.280 nan 0.000 0.520 82 N N 1.654 120.188 118.700 -0.277 0.000 3.344 82 N HA 0.013 4.754 4.740 0.002 0.000 0.296 82 N C 0.084 175.485 175.510 -0.181 0.000 1.571 82 N CA -0.838 52.192 53.050 -0.034 0.000 0.844 82 N CB 1.330 39.929 38.487 0.187 0.000 1.718 82 N HN 0.533 nan 8.380 nan 0.000 0.589 83 H N -1.018 117.835 119.070 -0.361 0.000 2.421 83 H HA 0.047 4.604 4.556 0.002 0.000 0.298 83 H C 0.669 175.613 175.328 -0.641 0.000 1.087 83 H CA 1.792 57.451 56.048 -0.648 0.000 1.330 83 H CB 0.136 29.207 29.762 -1.153 0.000 1.388 83 H HN 0.544 nan 8.280 nan 0.000 0.526 84 W N -0.278 120.995 121.300 -0.046 0.000 2.704 84 W HA 0.498 5.159 4.660 0.000 0.000 0.266 84 W C 0.286 176.726 176.519 -0.131 0.000 1.266 84 W CA 0.753 58.052 57.345 -0.076 0.000 1.377 84 W CB 0.104 29.563 29.460 -0.001 0.000 1.082 84 W HN 0.228 nan 8.180 nan 0.000 0.608 85 A N 0.622 123.469 122.820 0.045 0.000 2.547 85 A HA 0.620 4.941 4.320 0.002 0.000 0.297 85 A C -1.444 176.039 177.584 -0.169 0.000 1.056 85 A CA -0.526 51.491 52.037 -0.033 0.000 0.688 85 A CB 1.272 20.297 19.000 0.043 0.000 1.282 85 A HN -0.022 nan 8.150 nan 0.000 0.400 86 Q N 0.544 120.241 119.800 -0.173 0.000 2.290 86 Q HA 0.682 5.023 4.340 0.002 0.000 0.269 86 Q C -0.985 174.957 176.000 -0.096 0.000 1.016 86 Q CA -0.323 55.359 55.803 -0.201 0.000 0.754 86 Q CB 2.185 30.781 28.738 -0.237 0.000 1.247 86 Q HN 0.974 nan 8.270 nan 0.000 0.451 87 L N -1.841 119.328 121.223 -0.089 0.000 2.622 87 L HA 0.934 5.275 4.340 0.002 0.000 0.258 87 L C -0.854 175.993 176.870 -0.038 0.000 0.996 87 L CA -0.648 54.165 54.840 -0.046 0.000 0.858 87 L CB 2.247 44.285 42.059 -0.037 0.000 1.449 87 L HN 0.263 nan 8.230 nan 0.000 0.411 88 T N 1.054 115.601 114.554 -0.011 0.000 2.930 88 T HA 0.757 5.108 4.350 0.002 0.000 0.313 88 T C -0.947 173.749 174.700 -0.006 0.000 1.019 88 T CA -0.444 61.656 62.100 -0.001 0.000 1.004 88 T CB 1.352 70.238 68.868 0.029 0.000 0.987 88 T HN 0.541 nan 8.240 nan 0.000 0.456 89 V N 2.181 122.083 119.914 -0.018 0.000 2.709 89 V HA 0.857 4.978 4.120 0.002 0.000 0.308 89 V C 0.453 176.540 176.094 -0.012 0.000 1.062 89 V CA -0.836 61.457 62.300 -0.011 0.000 0.901 89 V CB 2.292 34.109 31.823 -0.009 0.000 1.003 89 V HN 0.949 nan 8.190 nan 0.000 0.425 90 G N 2.079 110.877 108.800 -0.004 0.000 2.400 90 G HA2 0.890 4.851 3.960 0.002 0.000 0.333 90 G HA3 0.890 4.851 3.960 0.002 0.000 0.333 90 G C -0.688 174.212 174.900 -0.001 0.000 1.143 90 G CA -0.057 45.041 45.100 -0.003 0.000 0.914 90 G HN 1.351 nan 8.290 nan 0.000 0.480 91 A N -0.089 122.731 122.820 -0.000 0.000 2.597 91 A HA 1.015 5.336 4.320 0.002 0.000 0.292 91 A C 0.130 177.711 177.584 -0.005 0.000 1.057 91 A CA 0.431 52.468 52.037 -0.000 0.000 0.674 91 A CB 1.047 20.050 19.000 0.006 0.000 1.278 91 A HN 2.747 nan 8.150 nan 0.000 0.416 92 G N 0.205 108.999 108.800 -0.010 0.000 2.712 92 G HA2 0.223 4.184 3.960 0.002 0.000 0.683 92 G HA3 0.223 4.184 3.960 0.002 0.000 0.683 92 G C -2.833 172.047 174.900 -0.033 0.000 1.320 92 G CA -0.205 44.881 45.100 -0.022 0.000 0.847 92 G HN 1.111 nan 8.290 nan 0.000 0.553 93 P HA 0.380 nan 4.420 nan 0.000 0.277 93 P C -0.033 177.215 177.300 -0.086 0.000 1.271 93 P CA -0.527 62.537 63.100 -0.060 0.000 0.795 93 P CB 0.765 32.426 31.700 -0.066 0.000 1.101 94 R N 0.333 120.792 120.500 -0.068 0.000 2.590 94 R HA 0.190 4.531 4.340 0.002 0.000 0.274 94 R C 0.883 177.086 176.300 -0.163 0.000 1.061 94 R CA -0.051 56.007 56.100 -0.072 0.000 1.081 94 R CB 0.098 30.384 30.300 -0.025 0.000 0.984 94 R HN 0.498 nan 8.270 nan 0.000 0.448 95 L N 1.970 123.087 121.223 -0.177 0.000 2.766 95 L HA 0.095 4.436 4.340 0.002 0.000 0.242 95 L C 0.351 177.172 176.870 -0.081 0.000 1.136 95 L CA -0.022 54.639 54.840 -0.299 0.000 0.933 95 L CB 0.159 42.051 42.059 -0.277 0.000 1.241 95 L HN 0.627 nan 8.230 nan 0.000 0.522 96 D N -0.810 119.555 120.400 -0.058 0.000 2.889 96 D HA -0.026 4.615 4.640 0.002 0.000 0.243 96 D C 0.346 176.568 176.300 -0.129 0.000 1.270 96 D CA -0.214 53.747 54.000 -0.065 0.000 0.838 96 D CB -0.010 40.804 40.800 0.024 0.000 1.040 96 D HN 0.275 nan 8.370 nan 0.000 0.480 97 D N -1.473 118.788 120.400 -0.233 0.000 2.424 97 D HA 0.175 4.816 4.640 0.002 0.000 0.220 97 D C 1.557 177.271 176.300 -0.977 0.000 1.150 97 D CA -0.306 53.481 54.000 -0.354 0.000 0.831 97 D CB -0.314 40.443 40.800 -0.071 0.000 0.981 97 D HN 0.210 nan 8.370 nan 0.000 0.500 98 G N 0.845 108.777 108.800 -1.447 0.000 2.233 98 G HA2 -0.362 3.599 3.960 0.002 0.000 0.270 98 G HA3 -0.362 3.599 3.960 0.002 0.000 0.270 98 G C 0.138 174.570 174.900 -0.780 0.000 1.011 98 G CA 0.197 44.347 45.100 -1.582 0.000 0.762 98 G HN 0.467 nan 8.290 nan 0.000 0.511 99 R N -1.624 118.529 120.500 -0.580 0.000 2.668 99 R HA 0.468 4.809 4.340 0.002 0.000 0.279 99 R C -0.321 175.622 176.300 -0.595 0.000 0.976 99 R CA -0.932 54.878 56.100 -0.483 0.000 0.978 99 R CB 1.027 31.087 30.300 -0.400 0.000 1.133 99 R HN 0.231 nan 8.270 nan 0.000 0.484 100 W N 2.625 123.711 121.300 -0.357 0.000 2.303 100 W HA 0.095 4.756 4.660 0.002 0.000 0.318 100 W C 0.463 176.739 176.519 -0.405 0.000 1.362 100 W CA 0.156 57.342 57.345 -0.266 0.000 1.234 100 W CB 0.525 29.898 29.460 -0.145 0.000 1.248 100 W HN 0.231 nan 8.180 nan 0.000 0.546 101 H N 2.633 121.844 119.070 0.236 0.000 2.529 101 H HA 0.144 4.701 4.556 0.002 0.000 0.348 101 H C -0.607 174.759 175.328 0.063 0.000 1.079 101 H CA -0.913 55.197 56.048 0.104 0.000 1.198 101 H CB 1.907 31.695 29.762 0.043 0.000 1.521 101 H HN 0.370 nan 8.280 nan 0.000 0.514 102 Q N 2.923 122.785 119.800 0.103 0.000 2.279 102 Q HA 0.387 4.728 4.340 0.002 0.000 0.256 102 Q C -1.236 174.674 176.000 -0.150 0.000 0.937 102 Q CA -0.529 55.246 55.803 -0.047 0.000 0.933 102 Q CB 0.674 29.376 28.738 -0.060 0.000 1.189 102 Q HN 0.367 nan 8.270 nan 0.000 0.417 103 V N 4.045 123.716 119.914 -0.405 0.000 2.656 103 V HA 0.485 4.606 4.120 0.002 0.000 0.307 103 V C -0.685 175.083 176.094 -0.544 0.000 1.051 103 V CA -0.763 61.238 62.300 -0.499 0.000 0.893 103 V CB 2.004 33.373 31.823 -0.756 0.000 0.999 103 V HN 0.824 nan 8.190 nan 0.000 0.426 104 E N 2.456 122.501 120.200 -0.259 0.000 2.272 104 E HA 0.646 4.997 4.350 0.002 0.000 0.269 104 E C -1.755 174.829 176.600 -0.026 0.000 0.877 104 E CA -0.646 55.653 56.400 -0.168 0.000 0.755 104 E CB 3.038 32.658 29.700 -0.133 0.000 1.192 104 E HN 0.401 nan 8.360 nan 0.000 0.422 105 V N 3.238 123.175 119.914 0.040 0.000 2.444 105 V HA 0.405 4.526 4.120 0.002 0.000 0.294 105 V C -0.520 175.588 176.094 0.024 0.000 1.022 105 V CA -0.690 61.683 62.300 0.123 0.000 0.850 105 V CB 1.552 33.579 31.823 0.340 0.000 0.992 105 V HN 0.560 nan 8.190 nan 0.000 0.426 106 K N 4.714 125.112 120.400 -0.003 0.000 2.469 106 K HA 0.657 4.978 4.320 0.002 0.000 0.254 106 K C -1.115 175.452 176.600 -0.054 0.000 0.939 106 K CA -0.818 55.442 56.287 -0.044 0.000 0.812 106 K CB 2.993 35.465 32.500 -0.046 0.000 1.301 106 K HN 0.470 nan 8.250 nan 0.000 0.433 107 M N 2.616 122.170 119.600 -0.076 0.000 2.149 107 M HA 0.179 4.660 4.480 0.002 0.000 0.342 107 M C -1.090 175.166 176.300 -0.073 0.000 1.068 107 M CA -0.467 54.784 55.300 -0.083 0.000 0.991 107 M CB 1.286 33.824 32.600 -0.105 0.000 1.596 107 M HN 0.675 nan 8.290 nan 0.000 0.439 108 E N 3.951 124.112 120.200 -0.066 0.000 2.182 108 E HA 0.586 4.937 4.350 0.002 0.000 0.258 108 E C 0.365 176.924 176.600 -0.068 0.000 0.879 108 E CA 0.152 56.516 56.400 -0.060 0.000 0.754 108 E CB 0.978 30.650 29.700 -0.047 0.000 1.162 108 E HN 0.862 nan 8.360 nan 0.000 0.419 109 G N 5.124 113.880 108.800 -0.074 0.000 2.602 109 G HA2 -0.411 3.550 3.960 0.002 0.000 0.310 109 G HA3 -0.411 3.550 3.960 0.002 0.000 0.310 109 G C 0.544 175.374 174.900 -0.118 0.000 1.183 109 G CA 0.587 45.637 45.100 -0.084 0.000 0.979 109 G HN 0.790 nan 8.290 nan 0.000 0.545 110 D N 0.681 121.006 120.400 -0.125 0.000 2.368 110 D HA 0.448 5.089 4.640 0.002 0.000 0.218 110 D C 0.962 177.181 176.300 -0.135 0.000 1.112 110 D CA 0.809 54.703 54.000 -0.177 0.000 0.834 110 D CB 0.267 40.951 40.800 -0.194 0.000 0.953 110 D HN 0.450 nan 8.370 nan 0.000 0.505 111 S N -0.728 114.916 115.700 -0.094 0.000 2.681 111 S HA 0.641 5.112 4.470 0.002 0.000 0.299 111 S C -0.471 174.098 174.600 -0.051 0.000 1.113 111 S CA -0.766 57.398 58.200 -0.060 0.000 1.013 111 S CB 2.220 65.396 63.200 -0.041 0.000 1.076 111 S HN 0.022 nan 8.310 nan 0.000 0.534 112 V N 2.716 122.620 119.914 -0.016 0.000 2.487 112 V HA 0.473 4.594 4.120 0.002 0.000 0.298 112 V C -1.317 174.797 176.094 0.033 0.000 1.028 112 V CA -0.663 61.640 62.300 0.005 0.000 0.860 112 V CB 1.296 33.147 31.823 0.046 0.000 0.991 112 V HN 0.545 nan 8.190 nan 0.000 0.427 113 L N 5.678 126.916 121.223 0.025 0.000 2.329 113 L HA 0.647 4.988 4.340 0.002 0.000 0.279 113 L C -0.543 176.359 176.870 0.055 0.000 1.014 113 L CA -0.426 54.430 54.840 0.028 0.000 0.814 113 L CB 1.537 43.597 42.059 0.002 0.000 1.257 113 L HN 0.548 nan 8.230 nan 0.000 0.424 114 L N 2.661 123.920 121.223 0.060 0.000 2.333 114 L HA 0.585 4.926 4.340 0.002 0.000 0.280 114 L C -0.584 176.300 176.870 0.025 0.000 1.004 114 L CA 0.077 54.959 54.840 0.069 0.000 0.820 114 L CB 1.424 43.541 42.059 0.097 0.000 1.247 114 L HN 0.633 nan 8.230 nan 0.000 0.416 115 E N 4.061 124.260 120.200 -0.000 0.000 2.187 115 E HA 0.605 4.956 4.350 0.002 0.000 0.268 115 E C -1.429 175.145 176.600 -0.044 0.000 0.896 115 E CA -0.849 55.536 56.400 -0.025 0.000 0.766 115 E CB 2.593 32.269 29.700 -0.040 0.000 1.142 115 E HN 0.404 nan 8.360 nan 0.000 0.408 116 V N 3.210 123.103 119.914 -0.035 0.000 2.444 116 V HA 0.116 4.237 4.120 0.002 0.000 0.294 116 V C -0.432 175.654 176.094 -0.014 0.000 1.022 116 V CA -0.845 61.433 62.300 -0.037 0.000 0.850 116 V CB 1.578 33.373 31.823 -0.047 0.000 0.992 116 V HN 0.788 nan 8.190 nan 0.000 0.426 117 D N 4.362 124.765 120.400 0.005 0.000 2.686 117 D HA -0.209 4.432 4.640 0.002 0.000 0.235 117 D C 1.343 177.643 176.300 -0.000 0.000 1.160 117 D CA 1.700 55.715 54.000 0.025 0.000 0.645 117 D CB -0.958 39.890 40.800 0.080 0.000 1.039 117 D HN 1.445 nan 8.370 nan 0.000 0.423 118 G N 0.078 108.865 108.800 -0.022 0.000 2.205 118 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 118 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 118 G C 0.112 174.999 174.900 -0.021 0.000 0.980 118 G CA 0.722 45.807 45.100 -0.025 0.000 0.632 118 G HN 0.741 nan 8.290 nan 0.000 0.533 119 E N 0.581 120.772 120.200 -0.016 0.000 2.179 119 E HA 0.587 4.938 4.350 0.002 0.000 0.275 119 E C -0.191 176.400 176.600 -0.015 0.000 0.945 119 E CA -0.809 55.583 56.400 -0.014 0.000 0.792 119 E CB 1.221 30.916 29.700 -0.008 0.000 1.125 119 E HN 0.285 nan 8.360 nan 0.000 0.397 120 E N 2.988 123.180 120.200 -0.013 0.000 2.351 120 E HA 0.028 4.379 4.350 0.002 0.000 0.266 120 E C 0.571 177.168 176.600 -0.005 0.000 1.031 120 E CA -0.072 56.323 56.400 -0.010 0.000 0.911 120 E CB 0.943 30.637 29.700 -0.009 0.000 0.986 120 E HN 0.569 nan 8.360 nan 0.000 0.446 121 V N 2.772 122.685 119.914 -0.002 0.000 3.605 121 V HA 0.352 4.473 4.120 0.002 0.000 0.284 121 V C -0.201 175.897 176.094 0.006 0.000 1.386 121 V CA -0.319 61.981 62.300 -0.001 0.000 1.053 121 V CB 0.324 32.145 31.823 -0.004 0.000 0.857 121 V HN 0.423 nan 8.190 nan 0.000 0.436 122 L N 0.978 122.209 121.223 0.013 0.000 2.592 122 L HA 0.659 5.000 4.340 0.002 0.000 0.258 122 L C -1.014 175.869 176.870 0.022 0.000 0.926 122 L CA -0.638 54.213 54.840 0.019 0.000 0.885 122 L CB 2.154 44.231 42.059 0.030 0.000 1.380 122 L HN 0.318 nan 8.230 nan 0.000 0.415 123 R N 5.192 125.702 120.500 0.016 0.000 2.483 123 R HA 0.658 4.999 4.340 0.002 0.000 0.303 123 R C -1.788 174.521 176.300 0.015 0.000 0.987 123 R CA -0.622 55.486 56.100 0.014 0.000 0.881 123 R CB 1.036 31.337 30.300 0.002 0.000 1.177 123 R HN 0.750 nan 8.270 nan 0.000 0.451 124 L N 5.808 127.046 121.223 0.024 0.000 2.282 124 L HA 0.466 4.807 4.340 0.002 0.000 0.287 124 L C 0.323 177.196 176.870 0.004 0.000 1.075 124 L CA -0.502 54.352 54.840 0.023 0.000 0.839 124 L CB 0.762 42.849 42.059 0.046 0.000 1.219 124 L HN 0.478 nan 8.230 nan 0.000 0.434 125 R N 2.534 123.032 120.500 -0.004 0.000 2.500 125 R HA 0.329 4.670 4.340 0.002 0.000 0.275 125 R C -0.033 176.253 176.300 -0.023 0.000 1.051 125 R CA -0.655 55.434 56.100 -0.019 0.000 1.088 125 R CB 0.610 30.899 30.300 -0.018 0.000 1.063 125 R HN 0.506 nan 8.270 nan 0.000 0.511 126 Q N -0.610 119.161 119.800 -0.049 0.000 2.478 126 Q HA -0.143 4.198 4.340 0.002 0.000 0.286 126 Q C 0.494 176.470 176.000 -0.039 0.000 1.299 126 Q CA 0.640 56.409 55.803 -0.057 0.000 0.826 126 Q CB -1.623 27.107 28.738 -0.013 0.000 1.199 126 Q HN 0.643 nan 8.270 nan 0.000 0.451 127 V N -5.158 114.714 119.914 -0.070 0.000 3.528 127 V HA 0.462 4.583 4.120 0.002 0.000 0.294 127 V C 0.391 176.426 176.094 -0.099 0.000 1.404 127 V CA 0.658 62.953 62.300 -0.008 0.000 1.065 127 V CB 1.706 33.544 31.823 0.025 0.000 0.904 127 V HN 0.236 nan 8.190 nan 0.000 0.435 128 S N -0.386 115.081 115.700 -0.388 0.000 2.535 128 S HA 0.727 5.198 4.470 0.002 0.000 0.272 128 S C -0.050 173.943 174.600 -1.013 0.000 1.149 128 S CA 0.126 57.918 58.200 -0.680 0.000 0.888 128 S CB 1.413 64.434 63.200 -0.299 0.000 1.110 128 S HN 0.866 nan 8.310 nan 0.000 0.463 129 G N 2.950 110.773 108.800 -1.629 0.000 2.504 129 G HA2 0.619 4.580 3.960 0.002 0.000 0.288 129 G HA3 0.619 4.580 3.960 0.002 0.000 0.288 129 G C -2.834 171.832 174.900 -0.390 0.000 1.182 129 G CA -1.506 43.076 45.100 -0.863 0.000 0.894 129 G HN 0.551 nan 8.290 nan 0.000 0.521 130 P HA 0.002 nan 4.420 nan 0.000 0.269 130 P C 0.950 178.218 177.300 -0.053 0.000 1.205 130 P CA -0.129 62.907 63.100 -0.108 0.000 0.780 130 P CB 0.730 32.394 31.700 -0.062 0.000 0.858 131 L N 0.409 121.608 121.223 -0.040 0.000 2.049 131 L HA -0.037 4.304 4.340 0.002 0.000 0.203 131 L C 0.954 177.836 176.870 0.020 0.000 1.074 131 L CA 1.432 56.269 54.840 -0.004 0.000 0.749 131 L CB -0.854 41.193 42.059 -0.021 0.000 0.907 131 L HN 0.353 nan 8.230 nan 0.000 0.439 132 T N -0.788 113.772 114.554 0.010 0.000 3.414 132 T HA 0.272 4.623 4.350 0.002 0.000 0.304 132 T C 0.582 175.295 174.700 0.022 0.000 1.241 132 T CA 0.118 62.230 62.100 0.021 0.000 1.076 132 T CB 0.777 69.654 68.868 0.015 0.000 1.134 132 T HN 0.209 nan 8.240 nan 0.000 0.759 133 S N 0.658 116.380 115.700 0.037 0.000 1.409 133 S HA -0.001 4.470 4.470 0.002 0.000 0.128 133 S C 0.458 175.099 174.600 0.069 0.000 0.536 133 S CA -0.487 57.738 58.200 0.043 0.000 1.628 133 S CB -0.212 63.007 63.200 0.032 0.000 0.870 133 S HN 0.803 nan 8.310 nan 0.000 0.292 134 K N 2.926 123.377 120.400 0.085 0.000 2.276 134 K HA 0.366 4.687 4.320 0.002 0.000 0.259 134 K C 0.995 177.662 176.600 0.113 0.000 1.001 134 K CA -0.481 55.883 56.287 0.127 0.000 0.927 134 K CB 0.597 33.188 32.500 0.151 0.000 0.969 134 K HN 0.089 nan 8.250 nan 0.000 0.490 135 R N 0.964 121.535 120.500 0.118 0.000 1.859 135 R HA -0.212 4.129 4.340 0.002 0.000 0.111 135 R C 0.518 176.908 176.300 0.150 0.000 0.494 135 R CA 1.550 57.713 56.100 0.105 0.000 1.735 135 R CB -1.003 29.357 30.300 0.100 0.000 0.465 135 R HN 0.768 nan 8.270 nan 0.000 0.706 136 H N 3.165 122.275 119.070 0.067 0.000 3.145 136 H HA -0.006 4.551 4.556 0.002 0.000 0.288 136 H C -1.498 173.878 175.328 0.080 0.000 0.969 136 H CA -1.231 54.860 56.048 0.072 0.000 1.444 136 H CB 0.730 30.541 29.762 0.082 0.000 1.500 136 H HN 0.205 nan 8.280 nan 0.000 0.552 137 P HA 0.086 nan 4.420 nan 0.000 0.253 137 P C -0.480 176.898 177.300 0.131 0.000 1.459 137 P CA 0.380 63.578 63.100 0.163 0.000 0.908 137 P CB -0.024 31.756 31.700 0.135 0.000 1.470 138 I N 0.528 121.147 120.570 0.082 0.000 2.406 138 I HA 0.425 4.596 4.170 0.002 0.000 0.290 138 I C 0.178 176.308 176.117 0.021 0.000 0.999 138 I CA -1.022 60.298 61.300 0.033 0.000 1.124 138 I CB 2.162 40.142 38.000 -0.034 0.000 1.289 138 I HN -0.147 nan 8.210 nan 0.000 0.441 139 M N 6.587 126.260 119.600 0.122 0.000 2.294 139 M HA 0.527 5.008 4.480 0.002 0.000 0.335 139 M C -1.034 175.406 176.300 0.233 0.000 1.079 139 M CA -0.325 55.062 55.300 0.146 0.000 0.982 139 M CB 1.210 33.888 32.600 0.130 0.000 1.651 139 M HN 0.500 nan 8.290 nan 0.000 0.437 140 R N 4.848 125.460 120.500 0.186 0.000 2.460 140 R HA 0.635 4.976 4.340 0.002 0.000 0.303 140 R C -1.146 175.294 176.300 0.233 0.000 0.968 140 R CA -0.829 55.396 56.100 0.208 0.000 0.889 140 R CB 1.550 31.950 30.300 0.165 0.000 1.123 140 R HN 0.612 nan 8.270 nan 0.000 0.455 141 I N 2.187 122.899 120.570 0.236 0.000 2.389 141 I HA 0.362 4.533 4.170 0.002 0.000 0.288 141 I C -0.132 176.005 176.117 0.033 0.000 0.999 141 I CA -0.670 60.720 61.300 0.150 0.000 1.129 141 I CB 1.500 39.545 38.000 0.075 0.000 1.288 141 I HN 0.684 nan 8.210 nan 0.000 0.444 142 A N 8.007 130.893 122.820 0.109 0.000 2.303 142 A HA 0.786 5.107 4.320 0.002 0.000 0.320 142 A C -0.586 176.968 177.584 -0.051 0.000 1.192 142 A CA -0.549 51.504 52.037 0.026 0.000 0.821 142 A CB 0.899 19.943 19.000 0.073 0.000 1.188 142 A HN 0.674 nan 8.150 nan 0.000 0.492 143 L N 2.110 123.233 121.223 -0.166 0.000 2.289 143 L HA 0.564 4.905 4.340 0.002 0.000 0.285 143 L C 1.326 178.152 176.870 -0.073 0.000 1.049 143 L CA 0.128 54.857 54.840 -0.186 0.000 0.804 143 L CB 1.303 43.197 42.059 -0.276 0.000 1.195 143 L HN 1.176 nan 8.230 nan 0.000 0.428 144 G N 2.231 111.016 108.800 -0.026 0.000 2.225 144 G HA2 -0.064 3.897 3.960 0.002 0.000 0.267 144 G HA3 -0.064 3.897 3.960 0.002 0.000 0.267 144 G C 0.294 175.170 174.900 -0.040 0.000 1.024 144 G CA 0.196 45.288 45.100 -0.013 0.000 0.784 144 G HN 1.243 nan 8.290 nan 0.000 0.507 145 G N -1.878 106.882 108.800 -0.067 0.000 2.349 145 G HA2 0.617 4.578 3.960 0.002 0.000 0.294 145 G HA3 0.617 4.578 3.960 0.002 0.000 0.294 145 G C -0.677 174.082 174.900 -0.234 0.000 1.380 145 G CA -0.529 44.492 45.100 -0.133 0.000 0.811 145 G HN 0.775 nan 8.290 nan 0.000 0.519 146 L N -0.761 120.222 121.223 -0.401 0.000 2.376 146 L HA 0.605 4.946 4.340 0.002 0.000 0.267 146 L C 0.663 177.029 176.870 -0.840 0.000 1.035 146 L CA -0.925 53.413 54.840 -0.836 0.000 0.800 146 L CB 1.485 42.981 42.059 -0.938 0.000 1.290 146 L HN 0.386 nan 8.230 nan 0.000 0.462 147 L N 1.137 121.576 121.223 -1.306 0.000 2.965 147 L HA 0.346 4.687 4.340 0.002 0.000 0.254 147 L C -0.723 175.923 176.870 -0.373 0.000 1.220 147 L CA -0.041 54.420 54.840 -0.631 0.000 1.023 147 L CB -0.098 41.729 42.059 -0.387 0.000 1.355 147 L HN 0.449 nan 8.230 nan 0.000 0.545 148 F N -3.231 116.448 119.950 -0.450 0.000 2.668 148 F HA 0.734 5.261 4.527 0.001 0.000 0.309 148 F C -2.974 172.656 175.800 -0.283 0.000 1.117 148 F CA -2.678 55.135 58.000 -0.311 0.000 0.951 148 F CB 0.279 39.086 39.000 -0.321 0.000 1.323 148 F HN -0.278 nan 8.300 nan 0.000 0.451 149 P HA 0.192 nan 4.420 nan 0.000 0.267 149 P C 0.212 177.546 177.300 0.058 0.000 1.200 149 P CA 0.255 63.368 63.100 0.023 0.000 0.772 149 P CB 1.167 32.879 31.700 0.020 0.000 0.855 150 A N 2.312 125.111 122.820 -0.035 0.000 1.969 150 A HA -0.150 4.171 4.320 0.002 0.000 0.218 150 A C 2.077 179.677 177.584 0.027 0.000 1.169 150 A CA 1.856 53.872 52.037 -0.035 0.000 0.635 150 A CB -1.550 17.416 19.000 -0.056 0.000 0.810 150 A HN 0.605 nan 8.150 nan 0.000 0.445 151 S N -0.107 115.605 115.700 0.020 0.000 2.500 151 S HA -0.124 4.347 4.470 0.002 0.000 0.239 151 S C 1.241 175.854 174.600 0.022 0.000 0.989 151 S CA 1.320 59.531 58.200 0.018 0.000 0.951 151 S CB -0.759 62.442 63.200 0.002 0.000 0.759 151 S HN 0.701 nan 8.310 nan 0.000 0.523 152 N N 0.267 118.991 118.700 0.040 0.000 2.299 152 N HA 0.283 5.024 4.740 0.002 0.000 0.187 152 N C 0.061 175.557 175.510 -0.024 0.000 1.099 152 N CA -0.150 52.865 53.050 -0.060 0.000 0.867 152 N CB 0.132 38.469 38.487 -0.251 0.000 0.974 152 N HN 0.392 nan 8.380 nan 0.000 0.477 153 L N 1.089 122.415 121.223 0.173 0.000 2.472 153 L HA 0.007 4.348 4.340 0.002 0.000 0.273 153 L C 1.951 178.963 176.870 0.237 0.000 1.254 153 L CA 0.113 55.098 54.840 0.242 0.000 0.823 153 L CB 0.561 42.729 42.059 0.182 0.000 1.096 153 L HN 0.025 nan 8.230 nan 0.000 0.521 154 R N 0.251 120.979 120.500 0.379 0.000 2.092 154 R HA -0.021 4.320 4.340 0.002 0.000 0.231 154 R C -0.298 176.094 176.300 0.155 0.000 1.119 154 R CA 0.991 57.247 56.100 0.258 0.000 0.970 154 R CB -0.071 30.378 30.300 0.248 0.000 0.864 154 R HN 0.264 nan 8.270 nan 0.000 0.440 155 L N 1.050 122.363 121.223 0.150 0.000 2.471 155 L HA 0.422 4.763 4.340 0.002 0.000 0.263 155 L C -2.728 174.190 176.870 0.080 0.000 0.985 155 L CA -2.473 52.422 54.840 0.092 0.000 0.868 155 L CB 1.850 43.952 42.059 0.072 0.000 1.203 155 L HN -0.227 nan 8.230 nan 0.000 0.429 156 P HA 0.239 nan 4.420 nan 0.000 0.266 156 P C -1.337 175.980 177.300 0.028 0.000 1.193 156 P CA 0.107 63.232 63.100 0.041 0.000 0.770 156 P CB 0.563 32.281 31.700 0.029 0.000 0.836 157 L N 0.755 121.987 121.223 0.015 0.000 2.359 157 L HA 0.625 4.966 4.340 0.002 0.000 0.256 157 L C -0.858 176.008 176.870 -0.007 0.000 1.026 157 L CA -1.094 53.750 54.840 0.006 0.000 0.828 157 L CB 0.302 42.364 42.059 0.007 0.000 1.406 157 L HN -0.027 nan 8.230 nan 0.000 0.413 158 V N 2.998 122.909 119.914 -0.005 0.000 2.427 158 V HA 0.271 4.392 4.120 0.002 0.000 0.268 158 V C -1.150 174.934 176.094 -0.018 0.000 1.046 158 V CA -0.700 61.593 62.300 -0.011 0.000 0.970 158 V CB 0.986 32.807 31.823 -0.004 0.000 1.001 158 V HN 0.865 nan 8.190 nan 0.000 0.476 159 P HA -0.064 nan 4.420 nan 0.000 0.218 159 P C 0.509 177.789 177.300 -0.033 0.000 1.149 159 P CA 0.723 63.794 63.100 -0.049 0.000 0.817 159 P CB 0.325 31.975 31.700 -0.084 0.000 0.785 160 A N 0.845 123.652 122.820 -0.022 0.000 2.451 160 A HA 0.290 4.611 4.320 0.002 0.000 0.266 160 A C -0.174 177.416 177.584 0.010 0.000 1.119 160 A CA -0.197 51.835 52.037 -0.009 0.000 0.786 160 A CB -0.700 18.296 19.000 -0.008 0.000 1.061 160 A HN 0.172 nan 8.150 nan 0.000 0.503 161 L N 2.808 124.044 121.223 0.022 0.000 2.272 161 L HA 0.416 4.757 4.340 0.002 0.000 0.289 161 L C -0.328 176.577 176.870 0.058 0.000 1.032 161 L CA -0.288 54.576 54.840 0.040 0.000 0.810 161 L CB 1.400 43.487 42.059 0.046 0.000 1.205 161 L HN 0.655 nan 8.230 nan 0.000 0.422 162 D N 4.141 124.581 120.400 0.068 0.000 2.453 162 D HA 0.562 5.203 4.640 0.002 0.000 0.223 162 D C -0.115 176.247 176.300 0.102 0.000 1.183 162 D CA 0.285 54.341 54.000 0.094 0.000 0.933 162 D CB 0.301 41.155 40.800 0.089 0.000 1.038 162 D HN 0.715 nan 8.370 nan 0.000 0.513 163 G N 1.149 110.011 108.800 0.104 0.000 2.645 163 G HA2 0.475 4.436 3.960 0.002 0.000 0.292 163 G HA3 0.475 4.436 3.960 0.002 0.000 0.292 163 G C -1.239 173.696 174.900 0.057 0.000 1.415 163 G CA -0.514 44.614 45.100 0.047 0.000 0.785 163 G HN 0.462 nan 8.290 nan 0.000 0.483 164 c N -0.615 117.970 118.600 -0.025 0.000 2.435 164 c HA 0.833 5.404 4.570 0.002 0.000 0.333 164 c C -0.328 173.903 174.090 0.235 0.000 1.202 164 c CA -0.497 55.853 56.329 0.035 0.000 1.830 164 c CB 0.851 43.337 42.510 -0.040 0.000 2.326 164 c HN 0.775 nan 8.230 nan 0.000 0.507 165 L N 4.058 125.458 121.223 0.294 0.000 2.385 165 L HA 0.835 5.176 4.340 0.002 0.000 0.273 165 L C -0.190 176.858 176.870 0.296 0.000 0.990 165 L CA -0.025 55.022 54.840 0.347 0.000 0.821 165 L CB 0.841 43.029 42.059 0.216 0.000 1.279 165 L HN 0.930 nan 8.230 nan 0.000 0.412 166 R N 2.856 123.495 120.500 0.231 0.000 2.781 166 R HA 0.648 4.989 4.340 0.002 0.000 0.269 166 R C -0.854 175.445 176.300 -0.003 0.000 1.025 166 R CA -0.890 55.218 56.100 0.013 0.000 0.914 166 R CB 1.040 31.176 30.300 -0.273 0.000 1.236 166 R HN 0.562 nan 8.270 nan 0.000 0.465 167 R N 0.639 121.104 120.500 -0.058 0.000 3.405 167 R HA -0.147 4.194 4.340 0.002 0.000 0.258 167 R C -1.027 175.239 176.300 -0.056 0.000 1.030 167 R CA 1.459 57.514 56.100 -0.075 0.000 0.691 167 R CB -1.730 28.493 30.300 -0.128 0.000 1.093 167 R HN 0.843 nan 8.270 nan 0.000 0.448 168 D N -0.058 120.329 120.400 -0.022 0.000 2.210 168 D HA 0.349 4.990 4.640 0.002 0.000 0.249 168 D C -0.334 175.775 176.300 -0.318 0.000 1.062 168 D CA -0.472 53.430 54.000 -0.163 0.000 0.891 168 D CB 2.007 42.859 40.800 0.086 0.000 1.186 168 D HN 0.032 nan 8.370 nan 0.000 0.432 169 S N 1.460 116.761 115.700 -0.664 0.000 2.677 169 S HA 0.475 4.946 4.470 0.002 0.000 0.283 169 S C -2.096 172.062 174.600 -0.737 0.000 1.159 169 S CA -0.888 57.025 58.200 -0.479 0.000 1.001 169 S CB 0.298 63.338 63.200 -0.265 0.000 1.032 169 S HN 0.466 nan 8.310 nan 0.000 0.487 170 W N 6.393 127.691 121.300 -0.003 0.000 2.318 170 W HA 0.644 5.305 4.660 0.001 0.000 0.315 170 W C 0.526 176.948 176.519 -0.162 0.000 1.033 170 W CA -0.761 56.537 57.345 -0.078 0.000 1.275 170 W CB 0.327 29.797 29.460 0.016 0.000 1.250 170 W HN 0.791 nan 8.180 nan 0.000 0.421 171 L N 0.698 121.834 121.223 -0.145 0.000 6.593 171 L HA -0.366 3.975 4.340 0.002 0.000 0.053 171 L C 0.251 177.055 176.870 -0.110 0.000 1.816 171 L CA 0.947 55.617 54.840 -0.283 0.000 1.701 171 L CB -0.784 40.816 42.059 -0.764 0.000 2.696 171 L HN 0.371 nan 8.230 nan 0.000 1.037 172 D N -0.393 119.974 120.400 -0.054 0.000 2.392 172 D HA 0.229 4.870 4.640 0.002 0.000 0.228 172 D C 0.468 176.910 176.300 0.236 0.000 1.074 172 D CA -0.205 53.841 54.000 0.076 0.000 0.838 172 D CB 1.697 42.526 40.800 0.049 0.000 1.067 172 D HN 0.313 nan 8.370 nan 0.000 0.511 173 K N 1.982 122.497 120.400 0.190 0.000 2.211 173 K HA -0.211 4.110 4.320 0.002 0.000 0.204 173 K C 1.635 178.312 176.600 0.129 0.000 1.047 173 K CA 1.279 57.679 56.287 0.188 0.000 0.935 173 K CB 0.328 32.898 32.500 0.116 0.000 0.728 173 K HN 0.381 nan 8.250 nan 0.000 0.452 174 Q N -0.994 118.867 119.800 0.101 0.000 2.472 174 Q HA 0.030 4.371 4.340 0.002 0.000 0.208 174 Q C 1.105 177.158 176.000 0.089 0.000 0.958 174 Q CA 1.185 57.031 55.803 0.072 0.000 0.932 174 Q CB 0.145 28.912 28.738 0.048 0.000 1.007 174 Q HN 0.164 nan 8.270 nan 0.000 0.508 175 A N 0.023 122.936 122.820 0.155 0.000 2.348 175 A HA 0.126 4.447 4.320 0.002 0.000 0.224 175 A C 0.272 177.972 177.584 0.192 0.000 1.227 175 A CA -0.307 51.840 52.037 0.184 0.000 0.885 175 A CB -0.011 19.123 19.000 0.223 0.000 0.933 175 A HN 0.377 nan 8.150 nan 0.000 0.506 176 E N 0.367 120.621 120.200 0.090 0.000 2.257 176 E HA 0.315 4.666 4.350 0.002 0.000 0.278 176 E C 0.361 176.843 176.600 -0.197 0.000 1.049 176 E CA -0.224 56.000 56.400 -0.293 0.000 0.876 176 E CB 0.397 29.906 29.700 -0.318 0.000 1.035 176 E HN 0.470 nan 8.360 nan 0.000 0.419 177 I N 2.695 123.133 120.570 -0.221 0.000 2.585 177 I HA -0.036 4.135 4.170 0.002 0.000 0.254 177 I C 0.640 176.684 176.117 -0.122 0.000 1.129 177 I CA 0.304 61.533 61.300 -0.118 0.000 1.455 177 I CB 0.129 38.081 38.000 -0.079 0.000 1.111 177 I HN 0.463 nan 8.210 nan 0.000 0.433 178 S N -0.047 115.547 115.700 -0.177 0.000 2.578 178 S HA 0.774 5.245 4.470 0.002 0.000 0.272 178 S C -1.108 173.394 174.600 -0.164 0.000 1.145 178 S CA -0.673 57.448 58.200 -0.133 0.000 0.835 178 S CB 1.812 64.962 63.200 -0.083 0.000 1.104 178 S HN 0.147 nan 8.310 nan 0.000 0.458 179 A N 0.921 123.674 122.820 -0.112 0.000 2.393 179 A HA 0.924 5.245 4.320 0.002 0.000 0.306 179 A C -0.329 177.217 177.584 -0.062 0.000 1.050 179 A CA -0.324 51.654 52.037 -0.098 0.000 0.724 179 A CB 1.674 20.626 19.000 -0.081 0.000 1.248 179 A HN 1.969 nan 8.150 nan 0.000 0.424 180 S N 1.129 116.794 115.700 -0.057 0.000 2.547 180 S HA 0.780 5.251 4.470 0.002 0.000 0.281 180 S C -0.649 173.928 174.600 -0.037 0.000 1.118 180 S CA 0.137 58.312 58.200 -0.041 0.000 0.947 180 S CB 1.493 64.670 63.200 -0.038 0.000 1.053 180 S HN 2.114 nan 8.310 nan 0.000 0.482 181 A N 4.475 127.279 122.820 -0.027 0.000 2.331 181 A HA 0.786 5.107 4.320 0.002 0.000 0.320 181 A C -2.012 175.560 177.584 -0.021 0.000 1.138 181 A CA -1.716 50.307 52.037 -0.023 0.000 0.790 181 A CB 0.745 19.737 19.000 -0.014 0.000 1.206 181 A HN 0.729 nan 8.150 nan 0.000 0.470 182 P HA 0.083 nan 4.420 nan 0.000 0.237 182 P C 0.291 177.581 177.300 -0.016 0.000 1.178 182 P CA 1.243 64.330 63.100 -0.022 0.000 0.766 182 P CB 0.136 31.818 31.700 -0.029 0.000 0.876 183 T N -6.052 108.495 114.554 -0.011 0.000 2.653 183 T HA 0.338 4.689 4.350 0.002 0.000 0.306 183 T C -0.730 173.971 174.700 0.001 0.000 1.426 183 T CA -0.726 61.370 62.100 -0.006 0.000 1.008 183 T CB 0.769 69.633 68.868 -0.006 0.000 1.692 183 T HN -0.284 nan 8.240 nan 0.000 0.483 184 S N 0.254 115.958 115.700 0.007 0.000 2.537 184 S HA 0.557 5.028 4.470 0.002 0.000 0.275 184 S C -0.081 174.535 174.600 0.026 0.000 1.272 184 S CA -0.867 57.342 58.200 0.015 0.000 1.050 184 S CB -0.451 62.758 63.200 0.016 0.000 0.961 184 S HN 0.507 nan 8.310 nan 0.000 0.496 185 L N 6.246 127.490 121.223 0.035 0.000 2.315 185 L HA 0.354 4.695 4.340 0.002 0.000 0.283 185 L C 0.747 177.664 176.870 0.080 0.000 1.089 185 L CA -0.344 54.529 54.840 0.055 0.000 0.833 185 L CB 0.100 42.191 42.059 0.052 0.000 1.170 185 L HN 0.609 nan 8.230 nan 0.000 0.442 186 R N 2.016 122.586 120.500 0.118 0.000 2.459 186 R HA 0.422 4.763 4.340 0.002 0.000 0.281 186 R C -0.026 176.421 176.300 0.244 0.000 1.050 186 R CA -0.562 55.641 56.100 0.172 0.000 1.055 186 R CB 1.244 31.645 30.300 0.168 0.000 1.045 186 R HN 0.511 nan 8.270 nan 0.000 0.495 187 S N 0.830 116.644 115.700 0.191 0.000 2.632 187 S HA 0.320 4.791 4.470 0.002 0.000 0.271 187 S C 0.124 174.768 174.600 0.074 0.000 1.260 187 S CA -0.728 57.537 58.200 0.109 0.000 1.010 187 S CB 0.644 63.894 63.200 0.082 0.000 0.965 187 S HN 0.649 nan 8.310 nan 0.000 0.534 188 c N 0.000 118.543 118.600 -0.094 0.000 2.653 188 c HA 0.000 4.571 4.570 0.002 0.000 0.325 188 c CA 0.000 56.245 56.329 -0.140 0.000 1.963 188 c CB 0.000 42.374 42.510 -0.227 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568