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 1lho_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPAVHLSNGP GQEPIAVMTF DLTKITKTSS SFEVRTWDPE GVIFYGDTNP DATA SEQUENCE KDDWFMLGLR DGRPEIQLHN HWAQLTVGAG PRLDDGRWHQ VEVKMEGDSV DATA SEQUENCE LLEVDGEEVL RLRQVSGPLT SKRHPIMRIA LGGLLFPASN LRLPLVPALD DATA SEQUENCE GcLRRDSWLD KQAEISASAP TSLRSc 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.260 177.300 -0.066 0.000 1.155 13 P CA 0.000 63.046 63.100 -0.091 0.000 0.800 13 P CB 0.000 31.602 31.700 -0.164 0.000 0.726 14 P HA 0.487 nan 4.420 nan 0.000 0.264 14 P C -1.003 176.307 177.300 0.017 0.000 1.193 14 P CA -0.038 63.067 63.100 0.009 0.000 0.763 14 P CB 0.544 32.255 31.700 0.018 0.000 0.810 15 A N 2.486 125.342 122.820 0.059 0.000 2.401 15 A HA 0.684 5.006 4.320 0.003 0.000 0.310 15 A C -0.983 176.666 177.584 0.108 0.000 1.075 15 A CA -0.687 51.412 52.037 0.104 0.000 0.746 15 A CB 1.798 20.919 19.000 0.202 0.000 1.277 15 A HN 0.461 nan 8.150 nan 0.000 0.425 16 V N 1.744 121.728 119.914 0.116 0.000 2.864 16 V HA 0.555 4.676 4.120 0.003 0.000 0.314 16 V C -0.695 175.448 176.094 0.082 0.000 1.073 16 V CA -0.648 61.724 62.300 0.119 0.000 0.956 16 V CB 1.715 33.611 31.823 0.122 0.000 1.023 16 V HN 1.007 nan 8.190 nan 0.000 0.435 17 H N 4.492 123.611 119.070 0.082 0.000 2.764 17 H HA 0.312 4.869 4.556 0.003 0.000 0.341 17 H C 0.804 176.163 175.328 0.053 0.000 1.072 17 H CA 0.307 56.395 56.048 0.066 0.000 1.444 17 H CB 1.029 30.821 29.762 0.049 0.000 1.458 17 H HN 0.559 nan 8.280 nan 0.000 0.572 18 L N 1.641 122.947 121.223 0.138 0.000 2.591 18 L HA 0.071 4.412 4.340 0.003 0.000 0.228 18 L C 0.062 176.974 176.870 0.071 0.000 1.133 18 L CA 0.263 55.155 54.840 0.086 0.000 0.880 18 L CB -0.031 42.067 42.059 0.065 0.000 1.033 18 L HN 0.548 nan 8.230 nan 0.000 0.450 19 S N -1.399 114.360 115.700 0.098 0.000 2.538 19 S HA 0.517 4.988 4.470 0.003 0.000 0.288 19 S C -0.681 173.945 174.600 0.044 0.000 1.108 19 S CA -0.945 57.290 58.200 0.057 0.000 0.971 19 S CB 2.108 65.340 63.200 0.054 0.000 1.041 19 S HN -0.034 nan 8.310 nan 0.000 0.483 20 N N 1.199 119.906 118.700 0.012 0.000 2.372 20 N HA 0.662 5.404 4.740 0.003 0.000 0.285 20 N C 0.891 176.391 175.510 -0.016 0.000 1.008 20 N CA 0.677 53.723 53.050 -0.008 0.000 0.880 20 N CB 1.567 40.048 38.487 -0.010 0.000 1.239 20 N HN 1.182 nan 8.380 nan 0.000 0.484 21 G N 3.674 112.460 108.800 -0.025 0.000 2.611 21 G HA2 -0.277 3.684 3.960 0.003 0.000 0.301 21 G HA3 -0.277 3.684 3.960 0.003 0.000 0.301 21 G C -1.246 173.645 174.900 -0.015 0.000 1.233 21 G CA 0.219 45.306 45.100 -0.022 0.000 0.993 21 G HN 0.559 nan 8.290 nan 0.000 0.553 22 P HA 0.103 nan 4.420 nan 0.000 0.234 22 P C 1.209 178.502 177.300 -0.013 0.000 1.167 22 P CA 1.918 65.010 63.100 -0.013 0.000 0.763 22 P CB -0.492 31.198 31.700 -0.016 0.000 0.835 23 G N 1.057 109.848 108.800 -0.014 0.000 2.314 23 G HA2 -0.275 3.687 3.960 0.003 0.000 0.292 23 G HA3 -0.275 3.687 3.960 0.003 0.000 0.292 23 G C 0.503 175.386 174.900 -0.029 0.000 1.059 23 G CA 0.251 45.342 45.100 -0.015 0.000 0.982 23 G HN 0.445 nan 8.290 nan 0.000 0.505 24 Q N -0.763 119.015 119.800 -0.037 0.000 2.281 24 Q HA 0.191 4.533 4.340 0.003 0.000 0.215 24 Q C 0.991 176.950 176.000 -0.069 0.000 0.867 24 Q CA 1.049 56.823 55.803 -0.049 0.000 0.940 24 Q CB 0.535 29.249 28.738 -0.040 0.000 1.111 24 Q HN 0.923 nan 8.270 nan 0.000 0.513 25 E N 0.268 120.428 120.200 -0.067 0.000 2.413 25 E HA 0.444 4.795 4.350 0.003 0.000 0.277 25 E C -2.861 173.692 176.600 -0.079 0.000 0.958 25 E CA -2.449 53.899 56.400 -0.086 0.000 0.779 25 E CB 1.456 31.112 29.700 -0.074 0.000 1.278 25 E HN -0.246 nan 8.360 nan 0.000 0.456 26 P HA 0.040 nan 4.420 nan 0.000 0.270 26 P C 0.847 178.113 177.300 -0.058 0.000 1.223 26 P CA -0.153 62.899 63.100 -0.079 0.000 0.785 26 P CB 0.882 32.523 31.700 -0.098 0.000 0.923 27 I N -1.857 118.686 120.570 -0.045 0.000 3.251 27 I HA 0.383 4.554 4.170 0.003 0.000 0.277 27 I C 0.620 176.712 176.117 -0.042 0.000 1.268 27 I CA 0.216 61.498 61.300 -0.029 0.000 1.449 27 I CB -0.067 37.931 38.000 -0.003 0.000 1.083 27 I HN 0.244 nan 8.210 nan 0.000 0.464 28 A N 0.385 123.164 122.820 -0.068 0.000 2.605 28 A HA 0.749 5.071 4.320 0.003 0.000 0.294 28 A C -1.253 176.269 177.584 -0.104 0.000 1.062 28 A CA -0.454 51.533 52.037 -0.083 0.000 0.682 28 A CB 1.674 20.619 19.000 -0.092 0.000 1.278 28 A HN -0.044 nan 8.150 nan 0.000 0.410 29 V N 1.872 121.732 119.914 -0.090 0.000 2.623 29 V HA 0.630 4.751 4.120 0.003 0.000 0.304 29 V C -0.405 175.635 176.094 -0.090 0.000 1.054 29 V CA -0.173 62.083 62.300 -0.074 0.000 0.882 29 V CB 1.669 33.468 31.823 -0.040 0.000 1.002 29 V HN 0.919 nan 8.190 nan 0.000 0.424 30 M N 3.726 123.271 119.600 -0.092 0.000 2.456 30 M HA 0.652 5.134 4.480 0.003 0.000 0.324 30 M C -0.258 175.944 176.300 -0.163 0.000 1.124 30 M CA -0.441 54.747 55.300 -0.186 0.000 0.959 30 M CB 2.602 35.073 32.600 -0.215 0.000 1.692 30 M HN 0.767 nan 8.290 nan 0.000 0.444 31 T N -0.451 113.911 114.554 -0.320 0.000 2.829 31 T HA 0.806 5.158 4.350 0.003 0.000 0.280 31 T C -0.925 173.550 174.700 -0.374 0.000 0.999 31 T CA -0.597 61.403 62.100 -0.166 0.000 0.983 31 T CB 0.904 69.724 68.868 -0.080 0.000 0.968 31 T HN 0.347 nan 8.240 nan 0.000 0.446 32 F N 0.813 120.763 119.950 0.000 0.000 2.577 32 F HA 0.509 5.038 4.527 0.002 0.000 0.318 32 F C 0.123 175.914 175.800 -0.016 0.000 1.065 32 F CA -1.287 56.714 58.000 0.001 0.000 0.929 32 F CB 1.700 40.708 39.000 0.013 0.000 1.237 32 F HN 0.567 nan 8.300 nan 0.000 0.468 33 D N 2.092 122.602 120.400 0.182 0.000 2.396 33 D HA 0.167 4.808 4.640 0.003 0.000 0.225 33 D C 0.812 177.170 176.300 0.096 0.000 1.121 33 D CA -0.180 53.875 54.000 0.091 0.000 0.853 33 D CB 1.108 41.944 40.800 0.060 0.000 1.043 33 D HN 0.319 nan 8.370 nan 0.000 0.500 34 L N 3.620 124.880 121.223 0.063 0.000 2.187 34 L HA -0.150 4.191 4.340 0.003 0.000 0.213 34 L C 2.628 179.519 176.870 0.035 0.000 1.100 34 L CA 1.784 56.650 54.840 0.042 0.000 0.765 34 L CB -1.211 40.865 42.059 0.029 0.000 0.904 34 L HN 0.637 nan 8.230 nan 0.000 0.437 35 T N -4.568 110.007 114.554 0.036 0.000 3.035 35 T HA -0.143 4.208 4.350 0.003 0.000 0.268 35 T C 1.688 176.407 174.700 0.030 0.000 1.109 35 T CA 0.839 62.958 62.100 0.031 0.000 1.119 35 T CB -0.169 68.718 68.868 0.031 0.000 0.900 35 T HN 0.286 nan 8.240 nan 0.000 0.503 36 K N 0.237 120.662 120.400 0.041 0.000 2.374 36 K HA 0.359 4.680 4.320 0.003 0.000 0.196 36 K C 0.235 176.859 176.600 0.040 0.000 1.023 36 K CA -0.179 56.133 56.287 0.041 0.000 1.103 36 K CB 0.235 32.766 32.500 0.053 0.000 0.848 36 K HN 0.442 nan 8.250 nan 0.000 0.528 37 I N 2.049 122.638 120.570 0.033 0.000 2.556 37 I HA -0.069 4.103 4.170 0.003 0.000 0.284 37 I C 1.235 177.350 176.117 -0.003 0.000 1.114 37 I CA 0.581 61.888 61.300 0.011 0.000 1.418 37 I CB 1.084 39.075 38.000 -0.016 0.000 1.394 37 I HN 0.162 nan 8.210 nan 0.000 0.552 38 T N 1.633 116.182 114.554 -0.010 0.000 3.087 38 T HA 0.199 4.550 4.350 0.003 0.000 0.283 38 T C 0.070 174.752 174.700 -0.029 0.000 0.956 38 T CA -0.454 61.636 62.100 -0.015 0.000 0.894 38 T CB 0.193 69.057 68.868 -0.007 0.000 1.160 38 T HN 0.585 nan 8.240 nan 0.000 0.532 39 K N 1.275 121.651 120.400 -0.040 0.000 2.535 39 K HA 0.451 4.772 4.320 0.003 0.000 0.250 39 K C 0.437 176.986 176.600 -0.086 0.000 0.948 39 K CA -0.175 56.078 56.287 -0.057 0.000 0.796 39 K CB 1.880 34.350 32.500 -0.051 0.000 1.216 39 K HN 0.021 nan 8.250 nan 0.000 0.432 40 T N -1.154 113.345 114.554 -0.092 0.000 2.990 40 T HA 0.051 4.402 4.350 0.003 0.000 0.250 40 T C 0.812 175.437 174.700 -0.124 0.000 1.041 40 T CA 0.410 62.440 62.100 -0.117 0.000 1.010 40 T CB -0.035 68.772 68.868 -0.101 0.000 1.003 40 T HN 0.483 nan 8.240 nan 0.000 0.499 41 S N 1.432 117.067 115.700 -0.109 0.000 2.573 41 S HA 0.516 4.988 4.470 0.003 0.000 0.277 41 S C -0.191 174.317 174.600 -0.153 0.000 1.346 41 S CA -0.550 57.581 58.200 -0.113 0.000 1.034 41 S CB 0.679 63.816 63.200 -0.105 0.000 0.879 41 S HN 0.349 nan 8.310 nan 0.000 0.528 42 S N 1.211 116.810 115.700 -0.170 0.000 2.547 42 S HA 0.792 5.264 4.470 0.003 0.000 0.281 42 S C -0.903 173.509 174.600 -0.313 0.000 1.118 42 S CA -0.777 57.240 58.200 -0.305 0.000 0.947 42 S CB 1.843 64.870 63.200 -0.289 0.000 1.053 42 S HN 1.160 nan 8.310 nan 0.000 0.482 43 S N 1.633 117.073 115.700 -0.434 0.000 2.579 43 S HA 0.965 5.437 4.470 0.003 0.000 0.272 43 S C -1.079 173.332 174.600 -0.314 0.000 1.141 43 S CA -0.932 57.030 58.200 -0.397 0.000 0.843 43 S CB 1.478 64.500 63.200 -0.296 0.000 1.122 43 S HN 1.023 nan 8.310 nan 0.000 0.468 44 F N -1.758 118.047 119.950 -0.243 0.000 2.978 44 F HA 0.747 5.275 4.527 0.002 0.000 0.324 44 F C -1.651 174.139 175.800 -0.017 0.000 1.157 44 F CA -1.079 56.826 58.000 -0.157 0.000 0.879 44 F CB 0.555 39.476 39.000 -0.132 0.000 1.364 44 F HN 0.626 nan 8.300 nan 0.000 0.465 45 E N 0.843 121.226 120.200 0.306 0.000 2.238 45 E HA 0.678 5.030 4.350 0.003 0.000 0.267 45 E C -1.743 175.253 176.600 0.661 0.000 0.887 45 E CA -1.324 55.262 56.400 0.309 0.000 0.769 45 E CB 3.219 32.952 29.700 0.055 0.000 1.187 45 E HN 0.614 nan 8.360 nan 0.000 0.416 46 V N 2.390 122.717 119.914 0.689 0.000 2.925 46 V HA 0.613 4.735 4.120 0.003 0.000 0.311 46 V C -1.468 174.763 176.094 0.228 0.000 1.104 46 V CA -0.600 62.036 62.300 0.560 0.000 0.954 46 V CB 2.097 34.216 31.823 0.494 0.000 1.022 46 V HN 0.668 nan 8.190 nan 0.000 0.427 47 R N 2.831 123.187 120.500 -0.241 0.000 2.621 47 R HA 0.783 5.125 4.340 0.003 0.000 0.284 47 R C -1.241 174.799 176.300 -0.434 0.000 0.998 47 R CA 0.019 55.730 56.100 -0.648 0.000 0.895 47 R CB 2.169 31.500 30.300 -1.616 0.000 1.195 47 R HN 0.940 nan 8.270 nan 0.000 0.450 48 T N 1.640 115.932 114.554 -0.437 0.000 2.770 48 T HA 0.293 4.645 4.350 0.003 0.000 0.323 48 T C -1.382 173.072 174.700 -0.411 0.000 1.683 48 T CA -0.501 61.411 62.100 -0.314 0.000 1.024 48 T CB 0.647 69.454 68.868 -0.102 0.000 1.557 48 T HN 0.708 nan 8.240 nan 0.000 0.494 49 W N 0.622 121.905 121.300 -0.029 0.000 2.870 49 W HA 0.368 5.029 4.660 0.003 0.000 0.358 49 W C 0.336 176.854 176.519 -0.002 0.000 1.043 49 W CA -0.477 56.860 57.345 -0.014 0.000 1.692 49 W CB 0.696 30.145 29.460 -0.018 0.000 1.100 49 W HN 0.525 nan 8.180 nan 0.000 0.557 50 D N 2.380 122.880 120.400 0.165 0.000 2.343 50 D HA 0.051 4.692 4.640 0.003 0.000 0.255 50 D C -1.069 175.278 176.300 0.077 0.000 1.187 50 D CA -1.726 52.341 54.000 0.111 0.000 0.875 50 D CB 1.707 42.556 40.800 0.081 0.000 1.136 50 D HN -0.044 nan 8.370 nan 0.000 0.469 51 P HA 0.002 nan 4.420 nan 0.000 0.236 51 P C -0.016 177.306 177.300 0.037 0.000 1.177 51 P CA 0.449 63.580 63.100 0.052 0.000 0.773 51 P CB 0.739 32.471 31.700 0.053 0.000 0.878 52 E N -0.486 119.735 120.200 0.036 0.000 2.314 52 E HA 0.551 4.903 4.350 0.003 0.000 0.272 52 E C -0.875 175.740 176.600 0.024 0.000 0.884 52 E CA -0.803 55.613 56.400 0.026 0.000 0.753 52 E CB 1.909 31.622 29.700 0.022 0.000 1.213 52 E HN 0.085 nan 8.360 nan 0.000 0.432 53 G N 0.691 109.501 108.800 0.017 0.000 2.368 53 G HA2 0.148 4.109 3.960 0.003 0.000 0.302 53 G HA3 0.148 4.109 3.960 0.003 0.000 0.302 53 G C -1.622 173.283 174.900 0.008 0.000 1.329 53 G CA -0.565 44.542 45.100 0.012 0.000 0.935 53 G HN 0.432 nan 8.290 nan 0.000 0.590 54 V N 1.276 121.190 119.914 0.000 0.000 2.407 54 V HA 0.400 4.522 4.120 0.003 0.000 0.278 54 V C 1.262 177.374 176.094 0.031 0.000 1.037 54 V CA -0.365 61.934 62.300 -0.002 0.000 0.900 54 V CB 1.135 32.941 31.823 -0.028 0.000 0.983 54 V HN 0.679 nan 8.190 nan 0.000 0.459 55 I N 4.145 124.749 120.570 0.058 0.000 2.364 55 I HA 0.160 4.332 4.170 0.003 0.000 0.241 55 I C 0.476 176.707 176.117 0.190 0.000 1.082 55 I CA 1.250 62.623 61.300 0.122 0.000 1.401 55 I CB 0.246 38.377 38.000 0.219 0.000 1.126 55 I HN 0.690 nan 8.210 nan 0.000 0.429 56 F N -0.952 119.049 119.950 0.085 0.000 2.693 56 F HA 0.554 5.083 4.527 0.002 0.000 0.309 56 F C -1.335 174.599 175.800 0.224 0.000 1.129 56 F CA -1.462 56.581 58.000 0.072 0.000 0.948 56 F CB 0.960 39.951 39.000 -0.016 0.000 1.315 56 F HN -0.107 nan 8.300 nan 0.000 0.447 57 Y N 1.137 121.588 120.300 0.252 0.000 2.536 57 Y HA 0.866 5.417 4.550 0.003 0.000 0.347 57 Y C -0.764 175.370 175.900 0.391 0.000 1.000 57 Y CA -0.878 57.340 58.100 0.195 0.000 1.051 57 Y CB 2.473 40.924 38.460 -0.015 0.000 1.259 57 Y HN 1.100 nan 8.280 nan 0.000 0.468 58 G N 3.028 111.667 108.800 -0.268 0.000 2.733 58 G HA2 0.539 4.501 3.960 0.003 0.000 0.297 58 G HA3 0.539 4.501 3.960 0.003 0.000 0.297 58 G C -2.341 172.418 174.900 -0.235 0.000 1.422 58 G CA -0.620 44.449 45.100 -0.052 0.000 0.942 58 G HN 0.871 nan 8.290 nan 0.000 0.510 59 D N -1.724 118.706 120.400 0.050 0.000 2.692 59 D HA 0.537 5.179 4.640 0.003 0.000 0.290 59 D C 0.466 176.896 176.300 0.217 0.000 1.281 59 D CA 0.180 54.291 54.000 0.186 0.000 0.804 59 D CB 0.941 41.952 40.800 0.351 0.000 1.331 59 D HN 0.631 nan 8.370 nan 0.000 0.432 60 T N -3.053 111.648 114.554 0.247 0.000 2.986 60 T HA 0.303 4.655 4.350 0.003 0.000 0.264 60 T C 0.105 175.014 174.700 0.349 0.000 0.964 60 T CA -0.216 62.027 62.100 0.238 0.000 0.895 60 T CB -0.196 68.794 68.868 0.204 0.000 1.163 60 T HN 0.533 nan 8.240 nan 0.000 0.517 61 N N 1.293 120.191 118.700 0.330 0.000 2.697 61 N HA 0.239 4.980 4.740 0.003 0.000 0.271 61 N C -2.813 172.927 175.510 0.383 0.000 1.149 61 N CA -1.353 51.881 53.050 0.307 0.000 0.939 61 N CB 2.570 41.200 38.487 0.238 0.000 1.534 61 N HN -0.155 nan 8.380 nan 0.000 0.556 62 P HA -0.101 nan 4.420 nan 0.000 0.225 62 P C 0.864 178.308 177.300 0.239 0.000 1.148 62 P CA 0.973 64.339 63.100 0.444 0.000 0.779 62 P CB 0.765 32.684 31.700 0.366 0.000 0.780 63 K N 1.028 121.540 120.400 0.187 0.000 2.099 63 K HA -0.068 4.254 4.320 0.003 0.000 0.203 63 K C 0.522 177.240 176.600 0.197 0.000 1.047 63 K CA 1.637 57.969 56.287 0.075 0.000 0.963 63 K CB 0.126 32.648 32.500 0.037 0.000 0.759 63 K HN 0.046 nan 8.250 nan 0.000 0.451 64 D N -1.099 119.476 120.400 0.292 0.000 2.636 64 D HA 0.098 4.739 4.640 0.003 0.000 0.270 64 D C -0.993 175.514 176.300 0.344 0.000 1.430 64 D CA -0.448 53.772 54.000 0.366 0.000 0.796 64 D CB 0.650 41.599 40.800 0.248 0.000 1.117 64 D HN 0.029 nan 8.370 nan 0.000 0.480 65 D N 1.226 121.845 120.400 0.366 0.000 2.823 65 D HA 0.167 4.808 4.640 0.003 0.000 0.255 65 D C -1.282 175.236 176.300 0.363 0.000 1.257 65 D CA -0.578 53.579 54.000 0.262 0.000 0.803 65 D CB 0.388 41.319 40.800 0.217 0.000 1.384 65 D HN 0.276 nan 8.370 nan 0.000 0.541 66 W N 1.822 123.271 121.300 0.248 0.000 3.032 66 W HA 0.762 5.423 4.660 0.003 0.000 0.341 66 W C -1.812 174.819 176.519 0.186 0.000 1.202 66 W CA -1.391 56.054 57.345 0.167 0.000 1.132 66 W CB 0.780 30.434 29.460 0.322 0.000 1.465 66 W HN 0.069 nan 8.180 nan 0.000 0.576 67 F N 2.790 122.860 119.950 0.200 0.000 2.641 67 F HA 0.692 5.221 4.527 0.003 0.000 0.308 67 F C -1.463 174.387 175.800 0.083 0.000 1.105 67 F CA -1.152 56.897 58.000 0.082 0.000 0.964 67 F CB 2.304 41.295 39.000 -0.015 0.000 1.294 67 F HN 0.368 nan 8.300 nan 0.000 0.442 68 M N 7.418 126.736 119.600 -0.469 0.000 2.324 68 M HA 0.499 4.980 4.480 0.003 0.000 0.288 68 M C -2.495 173.331 176.300 -0.789 0.000 1.097 68 M CA -0.875 54.204 55.300 -0.367 0.000 0.928 68 M CB 2.064 34.699 32.600 0.058 0.000 1.648 68 M HN 0.770 nan 8.290 nan 0.000 0.460 69 L N 4.980 125.815 121.223 -0.646 0.000 2.313 69 L HA 0.971 5.313 4.340 0.003 0.000 0.283 69 L C -0.577 176.182 176.870 -0.185 0.000 1.013 69 L CA 0.340 54.920 54.840 -0.434 0.000 0.816 69 L CB 1.621 43.468 42.059 -0.354 0.000 1.236 69 L HN 0.812 nan 8.230 nan 0.000 0.419 70 G N 4.454 113.199 108.800 -0.091 0.000 2.911 70 G HA2 0.608 4.569 3.960 0.003 0.000 0.299 70 G HA3 0.608 4.569 3.960 0.003 0.000 0.299 70 G C -1.829 173.076 174.900 0.009 0.000 1.283 70 G CA -0.814 44.275 45.100 -0.019 0.000 0.805 70 G HN 0.597 nan 8.290 nan 0.000 0.548 71 L N -0.023 121.210 121.223 0.017 0.000 2.370 71 L HA 0.761 5.103 4.340 0.003 0.000 0.266 71 L C -0.200 176.678 176.870 0.013 0.000 1.002 71 L CA -0.872 53.979 54.840 0.018 0.000 0.818 71 L CB 2.514 44.590 42.059 0.027 0.000 1.325 71 L HN 0.512 nan 8.230 nan 0.000 0.418 72 R N 1.585 122.091 120.500 0.010 0.000 2.533 72 R HA 0.190 4.531 4.340 0.003 0.000 0.288 72 R C -0.996 175.312 176.300 0.013 0.000 1.039 72 R CA -0.466 55.641 56.100 0.013 0.000 0.909 72 R CB 1.321 31.628 30.300 0.011 0.000 1.195 72 R HN 0.725 nan 8.270 nan 0.000 0.438 73 D N 2.888 123.299 120.400 0.018 0.000 2.751 73 D HA -0.183 4.459 4.640 0.003 0.000 0.233 73 D C 0.750 177.061 176.300 0.019 0.000 1.149 73 D CA 2.315 56.327 54.000 0.019 0.000 0.682 73 D CB -0.931 39.878 40.800 0.016 0.000 1.068 73 D HN 1.050 nan 8.370 nan 0.000 0.429 74 G N -0.830 107.982 108.800 0.020 0.000 2.245 74 G HA2 -0.378 3.583 3.960 0.003 0.000 0.264 74 G HA3 -0.378 3.583 3.960 0.003 0.000 0.264 74 G C 0.508 175.404 174.900 -0.008 0.000 0.985 74 G CA 0.665 45.773 45.100 0.013 0.000 0.625 74 G HN 0.655 nan 8.290 nan 0.000 0.536 75 R N 0.621 121.118 120.500 -0.006 0.000 2.668 75 R HA 0.525 4.866 4.340 0.003 0.000 0.279 75 R C -2.708 173.588 176.300 -0.007 0.000 0.976 75 R CA -2.185 53.905 56.100 -0.016 0.000 0.978 75 R CB 1.118 31.411 30.300 -0.012 0.000 1.133 75 R HN 0.029 nan 8.270 nan 0.000 0.484 76 P HA -0.072 nan 4.420 nan 0.000 0.266 76 P C -1.112 176.184 177.300 -0.006 0.000 1.195 76 P CA 0.364 63.468 63.100 0.007 0.000 0.768 76 P CB 0.534 32.243 31.700 0.015 0.000 0.838 77 E N 2.659 122.847 120.200 -0.020 0.000 2.290 77 E HA 0.473 4.824 4.350 0.003 0.000 0.274 77 E C -1.438 175.102 176.600 -0.100 0.000 0.889 77 E CA -0.539 55.837 56.400 -0.040 0.000 0.760 77 E CB 1.117 30.802 29.700 -0.024 0.000 1.206 77 E HN 0.278 nan 8.360 nan 0.000 0.419 78 I N 3.443 123.939 120.570 -0.124 0.000 2.433 78 I HA 0.288 4.459 4.170 0.003 0.000 0.292 78 I C -0.397 175.599 176.117 -0.202 0.000 1.001 78 I CA -0.634 60.504 61.300 -0.269 0.000 1.119 78 I CB 1.953 39.805 38.000 -0.246 0.000 1.289 78 I HN 0.464 nan 8.210 nan 0.000 0.438 79 Q N 6.322 125.978 119.800 -0.239 0.000 2.337 79 Q HA 0.726 5.067 4.340 0.003 0.000 0.266 79 Q C -1.375 174.466 176.000 -0.265 0.000 1.023 79 Q CA -0.737 55.016 55.803 -0.085 0.000 0.829 79 Q CB 3.492 32.357 28.738 0.212 0.000 1.306 79 Q HN 0.512 nan 8.270 nan 0.000 0.449 80 L N 1.782 122.801 121.223 -0.340 0.000 2.472 80 L HA 0.580 4.922 4.340 0.003 0.000 0.260 80 L C -1.948 174.590 176.870 -0.552 0.000 0.963 80 L CA -0.608 53.987 54.840 -0.407 0.000 0.829 80 L CB 2.200 44.211 42.059 -0.080 0.000 1.348 80 L HN 0.819 nan 8.230 nan 0.000 0.408 81 H N 3.734 122.263 119.070 -0.902 0.000 3.108 81 H HA 0.576 5.133 4.556 0.003 0.000 0.329 81 H C -1.318 173.779 175.328 -0.385 0.000 0.978 81 H CA -0.402 55.228 56.048 -0.697 0.000 1.413 81 H CB 1.000 30.179 29.762 -0.972 0.000 1.670 81 H HN 0.827 nan 8.280 nan 0.000 0.512 82 N N 1.174 119.655 118.700 -0.366 0.000 3.243 82 N HA 0.064 4.805 4.740 0.003 0.000 0.280 82 N C 0.458 175.823 175.510 -0.241 0.000 1.545 82 N CA -0.781 52.185 53.050 -0.141 0.000 0.854 82 N CB 0.308 38.848 38.487 0.089 0.000 1.612 82 N HN 0.484 nan 8.380 nan 0.000 0.577 83 H N -1.103 117.715 119.070 -0.421 0.000 2.426 83 H HA 0.000 4.558 4.556 0.003 0.000 0.298 83 H C 0.337 175.332 175.328 -0.556 0.000 1.107 83 H CA 2.218 57.890 56.048 -0.626 0.000 1.298 83 H CB 0.081 29.210 29.762 -1.055 0.000 1.377 83 H HN 0.581 nan 8.280 nan 0.000 0.519 84 W N -0.526 120.674 121.300 -0.167 0.000 2.704 84 W HA 0.537 5.198 4.660 0.001 0.000 0.266 84 W C 0.497 176.904 176.519 -0.187 0.000 1.266 84 W CA 0.693 57.914 57.345 -0.208 0.000 1.377 84 W CB 0.003 29.405 29.460 -0.098 0.000 1.082 84 W HN 0.269 nan 8.180 nan 0.000 0.608 85 A N 0.476 123.311 122.820 0.025 0.000 2.606 85 A HA 0.662 4.984 4.320 0.003 0.000 0.293 85 A C -1.550 175.929 177.584 -0.176 0.000 1.082 85 A CA -0.536 51.469 52.037 -0.052 0.000 0.685 85 A CB 1.435 20.442 19.000 0.011 0.000 1.284 85 A HN -0.027 nan 8.150 nan 0.000 0.408 86 Q N 0.010 119.715 119.800 -0.158 0.000 2.295 86 Q HA 0.634 4.975 4.340 0.003 0.000 0.259 86 Q C -1.089 174.866 176.000 -0.075 0.000 0.966 86 Q CA -0.263 55.436 55.803 -0.174 0.000 0.763 86 Q CB 2.134 30.767 28.738 -0.175 0.000 1.283 86 Q HN 1.002 nan 8.270 nan 0.000 0.445 87 L N -1.904 119.275 121.223 -0.073 0.000 2.568 87 L HA 0.985 5.327 4.340 0.003 0.000 0.257 87 L C -0.815 176.039 176.870 -0.026 0.000 1.024 87 L CA -0.637 54.181 54.840 -0.036 0.000 0.854 87 L CB 2.293 44.332 42.059 -0.033 0.000 1.460 87 L HN 0.266 nan 8.230 nan 0.000 0.409 88 T N 0.832 115.384 114.554 -0.003 0.000 2.985 88 T HA 0.730 5.082 4.350 0.003 0.000 0.315 88 T C -1.080 173.618 174.700 -0.003 0.000 1.001 88 T CA -0.422 61.682 62.100 0.007 0.000 1.016 88 T CB 1.350 70.240 68.868 0.037 0.000 0.993 88 T HN 0.542 nan 8.240 nan 0.000 0.454 89 V N 2.306 122.210 119.914 -0.017 0.000 2.638 89 V HA 0.830 4.952 4.120 0.003 0.000 0.306 89 V C 0.501 176.587 176.094 -0.014 0.000 1.052 89 V CA -0.801 61.492 62.300 -0.012 0.000 0.885 89 V CB 2.181 33.997 31.823 -0.012 0.000 0.999 89 V HN 0.952 nan 8.190 nan 0.000 0.424 90 G N 2.439 111.236 108.800 -0.006 0.000 2.389 90 G HA2 0.888 4.850 3.960 0.003 0.000 0.328 90 G HA3 0.888 4.850 3.960 0.003 0.000 0.328 90 G C -0.584 174.314 174.900 -0.003 0.000 1.133 90 G CA 0.035 45.132 45.100 -0.006 0.000 0.891 90 G HN 1.352 nan 8.290 nan 0.000 0.485 91 A N -0.157 122.661 122.820 -0.004 0.000 2.586 91 A HA 0.993 5.315 4.320 0.003 0.000 0.291 91 A C 0.195 177.775 177.584 -0.008 0.000 1.062 91 A CA 0.464 52.499 52.037 -0.003 0.000 0.666 91 A CB 0.877 19.878 19.000 0.002 0.000 1.281 91 A HN 2.752 nan 8.150 nan 0.000 0.421 92 G N -0.076 108.718 108.800 -0.010 0.000 2.829 92 G HA2 0.172 4.134 3.960 0.003 0.000 0.628 92 G HA3 0.172 4.134 3.960 0.003 0.000 0.628 92 G C -2.491 172.391 174.900 -0.029 0.000 1.412 92 G CA -0.152 44.936 45.100 -0.020 0.000 0.864 92 G HN 1.169 nan 8.290 nan 0.000 0.544 93 P HA 0.365 nan 4.420 nan 0.000 0.276 93 P C 0.001 177.254 177.300 -0.078 0.000 1.261 93 P CA -0.507 62.563 63.100 -0.049 0.000 0.800 93 P CB 0.699 32.370 31.700 -0.049 0.000 1.066 94 R N 0.448 120.911 120.500 -0.061 0.000 2.590 94 R HA 0.202 4.544 4.340 0.003 0.000 0.274 94 R C 0.877 177.084 176.300 -0.156 0.000 1.061 94 R CA -0.086 55.974 56.100 -0.066 0.000 1.081 94 R CB 0.125 30.415 30.300 -0.017 0.000 0.984 94 R HN 0.505 nan 8.270 nan 0.000 0.448 95 L N 1.676 122.796 121.223 -0.172 0.000 2.858 95 L HA 0.081 4.423 4.340 0.003 0.000 0.251 95 L C 0.341 177.150 176.870 -0.102 0.000 1.149 95 L CA -0.038 54.612 54.840 -0.317 0.000 0.955 95 L CB 0.179 42.061 42.059 -0.295 0.000 1.289 95 L HN 0.643 nan 8.230 nan 0.000 0.542 96 D N -0.721 119.646 120.400 -0.054 0.000 3.060 96 D HA -0.043 4.598 4.640 0.003 0.000 0.245 96 D C 0.448 176.718 176.300 -0.051 0.000 1.274 96 D CA -0.176 53.798 54.000 -0.042 0.000 0.864 96 D CB -0.059 40.767 40.800 0.045 0.000 1.073 96 D HN 0.287 nan 8.370 nan 0.000 0.473 97 D N -1.564 118.745 120.400 -0.153 0.000 2.368 97 D HA 0.162 4.804 4.640 0.003 0.000 0.218 97 D C 1.588 177.367 176.300 -0.868 0.000 1.112 97 D CA -0.084 53.803 54.000 -0.188 0.000 0.834 97 D CB -0.201 40.604 40.800 0.008 0.000 0.953 97 D HN 0.265 nan 8.370 nan 0.000 0.505 98 G N 0.574 108.520 108.800 -1.424 0.000 2.162 98 G HA2 -0.328 3.634 3.960 0.003 0.000 0.260 98 G HA3 -0.328 3.634 3.960 0.003 0.000 0.260 98 G C 0.201 174.592 174.900 -0.848 0.000 0.976 98 G CA 0.033 44.037 45.100 -1.827 0.000 0.655 98 G HN 0.460 nan 8.290 nan 0.000 0.533 99 R N -1.350 118.800 120.500 -0.583 0.000 2.668 99 R HA 0.478 4.819 4.340 0.003 0.000 0.279 99 R C -0.237 175.705 176.300 -0.597 0.000 0.976 99 R CA -0.907 54.894 56.100 -0.498 0.000 0.978 99 R CB 0.979 31.046 30.300 -0.387 0.000 1.133 99 R HN 0.213 nan 8.270 nan 0.000 0.484 100 W N 2.367 123.448 121.300 -0.365 0.000 2.210 100 W HA 0.058 4.719 4.660 0.003 0.000 0.330 100 W C 0.551 176.810 176.519 -0.433 0.000 1.334 100 W CA 0.368 57.552 57.345 -0.270 0.000 1.227 100 W CB 0.493 29.863 29.460 -0.151 0.000 1.178 100 W HN 0.228 nan 8.180 nan 0.000 0.560 101 H N 2.245 121.475 119.070 0.267 0.000 2.679 101 H HA 0.139 4.697 4.556 0.003 0.000 0.360 101 H C -0.716 174.663 175.328 0.085 0.000 1.105 101 H CA -0.948 55.173 56.048 0.123 0.000 1.196 101 H CB 1.970 31.769 29.762 0.062 0.000 1.636 101 H HN 0.385 nan 8.280 nan 0.000 0.531 102 Q N 2.559 122.426 119.800 0.112 0.000 2.286 102 Q HA 0.434 4.776 4.340 0.003 0.000 0.257 102 Q C -1.272 174.648 176.000 -0.133 0.000 0.941 102 Q CA -0.533 55.247 55.803 -0.039 0.000 0.912 102 Q CB 0.821 29.523 28.738 -0.060 0.000 1.192 102 Q HN 0.357 nan 8.270 nan 0.000 0.410 103 V N 3.833 123.513 119.914 -0.391 0.000 2.709 103 V HA 0.443 4.565 4.120 0.003 0.000 0.308 103 V C -0.962 174.775 176.094 -0.594 0.000 1.062 103 V CA -0.721 61.273 62.300 -0.511 0.000 0.901 103 V CB 1.894 33.273 31.823 -0.740 0.000 1.003 103 V HN 0.898 nan 8.190 nan 0.000 0.425 104 E N 3.049 123.074 120.200 -0.293 0.000 2.275 104 E HA 0.727 5.078 4.350 0.003 0.000 0.270 104 E C -2.077 174.493 176.600 -0.049 0.000 0.882 104 E CA -0.472 55.807 56.400 -0.202 0.000 0.758 104 E CB 2.411 32.016 29.700 -0.159 0.000 1.195 104 E HN 0.446 nan 8.360 nan 0.000 0.419 105 V N 4.964 124.890 119.914 0.019 0.000 2.487 105 V HA 0.549 4.670 4.120 0.003 0.000 0.298 105 V C -0.525 175.583 176.094 0.022 0.000 1.028 105 V CA -0.592 61.775 62.300 0.111 0.000 0.860 105 V CB 1.487 33.514 31.823 0.340 0.000 0.991 105 V HN 0.753 nan 8.190 nan 0.000 0.427 106 K N 3.951 124.350 120.400 -0.001 0.000 2.548 106 K HA 0.712 5.033 4.320 0.003 0.000 0.282 106 K C -1.513 175.058 176.600 -0.048 0.000 1.006 106 K CA -1.082 55.180 56.287 -0.042 0.000 0.892 106 K CB 1.953 34.421 32.500 -0.054 0.000 1.499 106 K HN 0.324 nan 8.250 nan 0.000 0.433 107 M N 1.620 121.181 119.600 -0.066 0.000 2.277 107 M HA 0.289 4.771 4.480 0.003 0.000 0.350 107 M C -0.838 175.425 176.300 -0.062 0.000 1.180 107 M CA -0.144 55.114 55.300 -0.070 0.000 1.103 107 M CB 0.890 33.439 32.600 -0.084 0.000 1.577 107 M HN 0.815 nan 8.290 nan 0.000 0.459 108 E N 1.407 121.570 120.200 -0.060 0.000 2.502 108 E HA 0.520 4.871 4.350 0.003 0.000 0.261 108 E C 0.196 176.757 176.600 -0.065 0.000 0.974 108 E CA 0.483 56.850 56.400 -0.055 0.000 0.795 108 E CB 0.431 30.105 29.700 -0.044 0.000 1.385 108 E HN 0.880 nan 8.360 nan 0.000 0.400 109 G N 4.532 113.289 108.800 -0.071 0.000 2.556 109 G HA2 -0.380 3.582 3.960 0.003 0.000 0.283 109 G HA3 -0.380 3.582 3.960 0.003 0.000 0.283 109 G C 0.484 175.315 174.900 -0.116 0.000 1.177 109 G CA 0.452 45.501 45.100 -0.084 0.000 0.978 109 G HN 0.681 nan 8.290 nan 0.000 0.554 110 D N 0.766 121.086 120.400 -0.133 0.000 2.319 110 D HA 0.395 5.037 4.640 0.003 0.000 0.230 110 D C 0.932 177.142 176.300 -0.149 0.000 1.094 110 D CA 0.843 54.729 54.000 -0.190 0.000 0.856 110 D CB 0.082 40.746 40.800 -0.226 0.000 0.915 110 D HN 0.464 nan 8.370 nan 0.000 0.517 111 S N -0.728 114.912 115.700 -0.100 0.000 2.578 111 S HA 0.586 5.058 4.470 0.003 0.000 0.301 111 S C -0.451 174.121 174.600 -0.046 0.000 1.091 111 S CA -0.856 57.306 58.200 -0.063 0.000 1.032 111 S CB 2.359 65.532 63.200 -0.045 0.000 1.064 111 S HN 0.020 nan 8.310 nan 0.000 0.508 112 V N 3.058 122.965 119.914 -0.011 0.000 2.384 112 V HA 0.420 4.541 4.120 0.003 0.000 0.287 112 V C -0.990 175.126 176.094 0.038 0.000 1.020 112 V CA -0.606 61.704 62.300 0.016 0.000 0.850 112 V CB 1.026 32.895 31.823 0.077 0.000 0.987 112 V HN 0.584 nan 8.190 nan 0.000 0.436 113 L N 5.735 126.974 121.223 0.026 0.000 2.309 113 L HA 0.624 4.966 4.340 0.003 0.000 0.282 113 L C -0.501 176.399 176.870 0.051 0.000 1.036 113 L CA -0.269 54.586 54.840 0.026 0.000 0.806 113 L CB 1.582 43.640 42.059 -0.001 0.000 1.220 113 L HN 0.555 nan 8.230 nan 0.000 0.429 114 L N 3.227 124.480 121.223 0.050 0.000 2.349 114 L HA 0.561 4.903 4.340 0.003 0.000 0.278 114 L C -0.571 176.310 176.870 0.018 0.000 0.996 114 L CA -0.078 54.798 54.840 0.059 0.000 0.825 114 L CB 1.503 43.612 42.059 0.084 0.000 1.243 114 L HN 0.731 nan 8.230 nan 0.000 0.412 115 E N 4.314 124.511 120.200 -0.006 0.000 2.199 115 E HA 0.650 5.002 4.350 0.003 0.000 0.269 115 E C -1.892 174.681 176.600 -0.045 0.000 0.899 115 E CA -0.769 55.614 56.400 -0.028 0.000 0.772 115 E CB 2.030 31.703 29.700 -0.044 0.000 1.155 115 E HN 0.506 nan 8.360 nan 0.000 0.408 116 V N 4.307 124.201 119.914 -0.033 0.000 2.531 116 V HA 0.178 4.300 4.120 0.003 0.000 0.301 116 V C -0.677 175.413 176.094 -0.007 0.000 1.034 116 V CA -0.736 61.545 62.300 -0.031 0.000 0.865 116 V CB 1.677 33.478 31.823 -0.035 0.000 0.995 116 V HN 0.928 nan 8.190 nan 0.000 0.424 117 D N 4.340 124.747 120.400 0.011 0.000 2.686 117 D HA -0.200 4.441 4.640 0.003 0.000 0.235 117 D C 1.331 177.633 176.300 0.002 0.000 1.160 117 D CA 1.787 55.806 54.000 0.032 0.000 0.645 117 D CB -0.997 39.856 40.800 0.090 0.000 1.039 117 D HN 1.432 nan 8.370 nan 0.000 0.423 118 G N -1.030 107.757 108.800 -0.021 0.000 2.234 118 G HA2 -0.324 3.638 3.960 0.003 0.000 0.260 118 G HA3 -0.324 3.638 3.960 0.003 0.000 0.260 118 G C 0.051 174.938 174.900 -0.021 0.000 0.987 118 G CA 0.469 45.554 45.100 -0.025 0.000 0.625 118 G HN 0.404 nan 8.290 nan 0.000 0.532 119 E N 0.858 121.049 120.200 -0.015 0.000 2.179 119 E HA 0.414 4.765 4.350 0.003 0.000 0.275 119 E C -0.015 176.577 176.600 -0.015 0.000 0.945 119 E CA -0.684 55.708 56.400 -0.013 0.000 0.792 119 E CB 1.644 31.340 29.700 -0.007 0.000 1.125 119 E HN 0.542 nan 8.360 nan 0.000 0.397 120 E N 1.913 122.104 120.200 -0.014 0.000 2.299 120 E HA 0.074 4.426 4.350 0.003 0.000 0.272 120 E C 0.647 177.243 176.600 -0.006 0.000 1.043 120 E CA -0.088 56.305 56.400 -0.011 0.000 0.895 120 E CB 0.548 30.241 29.700 -0.011 0.000 1.011 120 E HN 0.355 nan 8.360 nan 0.000 0.432 121 V N 2.742 122.654 119.914 -0.003 0.000 3.604 121 V HA 0.356 4.477 4.120 0.003 0.000 0.277 121 V C -0.199 175.897 176.094 0.004 0.000 1.399 121 V CA -0.282 62.017 62.300 -0.002 0.000 1.034 121 V CB 0.329 32.149 31.823 -0.005 0.000 0.824 121 V HN 0.444 nan 8.190 nan 0.000 0.439 122 L N 0.927 122.156 121.223 0.010 0.000 2.592 122 L HA 0.677 5.019 4.340 0.003 0.000 0.258 122 L C -1.019 175.862 176.870 0.019 0.000 0.926 122 L CA -0.604 54.245 54.840 0.015 0.000 0.885 122 L CB 2.148 44.221 42.059 0.023 0.000 1.380 122 L HN 0.294 nan 8.230 nan 0.000 0.415 123 R N 5.187 125.695 120.500 0.013 0.000 2.473 123 R HA 0.628 4.969 4.340 0.003 0.000 0.303 123 R C -1.822 174.484 176.300 0.010 0.000 1.002 123 R CA -0.580 55.526 56.100 0.011 0.000 0.884 123 R CB 0.997 31.296 30.300 -0.002 0.000 1.173 123 R HN 0.757 nan 8.270 nan 0.000 0.464 124 L N 5.672 126.907 121.223 0.021 0.000 2.268 124 L HA 0.456 4.798 4.340 0.003 0.000 0.289 124 L C 0.418 177.287 176.870 -0.002 0.000 1.064 124 L CA -0.433 54.417 54.840 0.017 0.000 0.824 124 L CB 0.831 42.916 42.059 0.043 0.000 1.202 124 L HN 0.481 nan 8.230 nan 0.000 0.433 125 R N 2.591 123.083 120.500 -0.014 0.000 2.528 125 R HA 0.309 4.650 4.340 0.003 0.000 0.271 125 R C 0.014 176.288 176.300 -0.043 0.000 1.056 125 R CA -0.625 55.455 56.100 -0.033 0.000 1.117 125 R CB 0.705 30.987 30.300 -0.030 0.000 1.085 125 R HN 0.524 nan 8.270 nan 0.000 0.530 126 Q N -0.671 119.084 119.800 -0.074 0.000 2.475 126 Q HA -0.146 4.195 4.340 0.003 0.000 0.280 126 Q C 0.597 176.541 176.000 -0.093 0.000 1.234 126 Q CA 0.671 56.416 55.803 -0.098 0.000 0.873 126 Q CB -1.612 27.093 28.738 -0.055 0.000 1.256 126 Q HN 0.632 nan 8.270 nan 0.000 0.475 127 V N -5.074 114.777 119.914 -0.105 0.000 3.605 127 V HA 0.481 4.603 4.120 0.003 0.000 0.284 127 V C 0.395 176.425 176.094 -0.106 0.000 1.386 127 V CA 0.777 63.056 62.300 -0.035 0.000 1.053 127 V CB 1.648 33.481 31.823 0.017 0.000 0.857 127 V HN 0.262 nan 8.190 nan 0.000 0.436 128 S N -1.005 114.451 115.700 -0.406 0.000 2.552 128 S HA 0.704 5.176 4.470 0.003 0.000 0.272 128 S C -0.071 174.022 174.600 -0.845 0.000 1.150 128 S CA 0.091 57.873 58.200 -0.696 0.000 0.849 128 S CB 1.284 64.338 63.200 -0.244 0.000 1.113 128 S HN 0.887 nan 8.310 nan 0.000 0.458 129 G N 1.831 109.984 108.800 -1.079 0.000 2.535 129 G HA2 0.651 4.613 3.960 0.003 0.000 0.303 129 G HA3 0.651 4.613 3.960 0.003 0.000 0.303 129 G C -2.916 171.838 174.900 -0.243 0.000 1.237 129 G CA -1.610 43.161 45.100 -0.549 0.000 0.986 129 G HN 0.556 nan 8.290 nan 0.000 0.494 130 P HA 0.082 nan 4.420 nan 0.000 0.265 130 P C 1.025 178.309 177.300 -0.026 0.000 1.193 130 P CA -0.126 62.933 63.100 -0.068 0.000 0.765 130 P CB 0.761 32.437 31.700 -0.040 0.000 0.823 131 L N 2.109 123.316 121.223 -0.027 0.000 1.994 131 L HA -0.186 4.156 4.340 0.003 0.000 0.208 131 L C 2.426 179.308 176.870 0.020 0.000 1.071 131 L CA 2.375 57.215 54.840 0.000 0.000 0.745 131 L CB -1.533 40.510 42.059 -0.026 0.000 0.892 131 L HN 0.476 nan 8.230 nan 0.000 0.431 132 T N -3.987 110.572 114.554 0.007 0.000 2.869 132 T HA -0.147 4.204 4.350 0.003 0.000 0.270 132 T C 1.439 176.158 174.700 0.032 0.000 1.082 132 T CA 1.421 63.531 62.100 0.017 0.000 1.123 132 T CB -0.371 68.502 68.868 0.009 0.000 0.856 132 T HN 0.186 nan 8.240 nan 0.000 0.499 133 S N 0.909 116.631 115.700 0.036 0.000 2.618 133 S HA 0.287 4.758 4.470 0.003 0.000 0.242 133 S C 0.217 174.869 174.600 0.087 0.000 0.972 133 S CA -0.583 57.649 58.200 0.052 0.000 1.004 133 S CB 0.012 63.238 63.200 0.042 0.000 0.778 133 S HN 0.542 nan 8.310 nan 0.000 0.459 134 K N 1.015 121.472 120.400 0.095 0.000 2.087 134 K HA 0.379 4.701 4.320 0.003 0.000 0.255 134 K C 0.971 177.640 176.600 0.114 0.000 0.988 134 K CA -0.703 55.664 56.287 0.133 0.000 0.915 134 K CB 1.029 33.614 32.500 0.142 0.000 1.043 134 K HN 0.059 nan 8.250 nan 0.000 0.457 135 R N 0.558 121.127 120.500 0.115 0.000 2.205 135 R HA -0.167 4.174 4.340 0.003 0.000 0.221 135 R C 0.911 177.305 176.300 0.157 0.000 1.101 135 R CA 1.490 57.650 56.100 0.100 0.000 0.869 135 R CB -0.526 29.813 30.300 0.066 0.000 0.815 135 R HN 0.574 nan 8.270 nan 0.000 0.434 136 H N 3.119 122.221 119.070 0.054 0.000 2.955 136 H HA 0.047 4.604 4.556 0.002 0.000 0.290 136 H C -1.550 173.822 175.328 0.072 0.000 1.047 136 H CA -1.730 54.355 56.048 0.061 0.000 1.484 136 H CB 1.052 30.856 29.762 0.070 0.000 1.501 136 H HN 0.166 nan 8.280 nan 0.000 0.521 137 P HA 0.028 nan 4.420 nan 0.000 0.249 137 P C -0.142 177.081 177.300 -0.127 0.000 1.241 137 P CA 0.577 63.660 63.100 -0.028 0.000 0.781 137 P CB 0.230 31.946 31.700 0.027 0.000 1.088 138 I N 0.767 121.103 120.570 -0.391 0.000 2.362 138 I HA 0.392 4.564 4.170 0.003 0.000 0.289 138 I C 0.167 176.198 176.117 -0.143 0.000 0.994 138 I CA -0.951 60.182 61.300 -0.278 0.000 1.158 138 I CB 1.953 39.742 38.000 -0.352 0.000 1.315 138 I HN -0.141 nan 8.210 nan 0.000 0.451 139 M N 6.859 126.484 119.600 0.042 0.000 2.294 139 M HA 0.517 4.999 4.480 0.003 0.000 0.335 139 M C -1.084 175.351 176.300 0.224 0.000 1.079 139 M CA -0.411 54.965 55.300 0.126 0.000 0.982 139 M CB 1.460 34.128 32.600 0.114 0.000 1.651 139 M HN 0.500 nan 8.290 nan 0.000 0.437 140 R N 4.704 125.332 120.500 0.213 0.000 2.460 140 R HA 0.662 5.004 4.340 0.003 0.000 0.303 140 R C -1.172 175.285 176.300 0.261 0.000 0.968 140 R CA -0.835 55.403 56.100 0.231 0.000 0.889 140 R CB 1.665 32.092 30.300 0.211 0.000 1.123 140 R HN 0.601 nan 8.270 nan 0.000 0.455 141 I N 2.070 122.787 120.570 0.245 0.000 2.418 141 I HA 0.397 4.568 4.170 0.003 0.000 0.287 141 I C -0.206 175.948 176.117 0.062 0.000 1.008 141 I CA -0.692 60.714 61.300 0.176 0.000 1.104 141 I CB 1.555 39.608 38.000 0.088 0.000 1.264 141 I HN 0.697 nan 8.210 nan 0.000 0.438 142 A N 7.757 130.662 122.820 0.142 0.000 2.342 142 A HA 0.838 5.159 4.320 0.003 0.000 0.323 142 A C -0.722 176.844 177.584 -0.029 0.000 1.125 142 A CA -0.559 51.495 52.037 0.028 0.000 0.785 142 A CB 1.180 20.205 19.000 0.043 0.000 1.221 142 A HN 0.669 nan 8.150 nan 0.000 0.463 143 L N 1.832 122.970 121.223 -0.142 0.000 2.309 143 L HA 0.578 4.920 4.340 0.003 0.000 0.282 143 L C 1.316 178.152 176.870 -0.056 0.000 1.036 143 L CA 0.144 54.898 54.840 -0.144 0.000 0.806 143 L CB 1.475 43.383 42.059 -0.250 0.000 1.220 143 L HN 1.221 nan 8.230 nan 0.000 0.429 144 G N 2.172 110.966 108.800 -0.010 0.000 2.168 144 G HA2 -0.101 3.860 3.960 0.003 0.000 0.257 144 G HA3 -0.101 3.860 3.960 0.003 0.000 0.257 144 G C 0.294 175.174 174.900 -0.034 0.000 0.997 144 G CA 0.190 45.287 45.100 -0.006 0.000 0.708 144 G HN 1.221 nan 8.290 nan 0.000 0.520 145 G N -1.764 107.003 108.800 -0.056 0.000 2.451 145 G HA2 0.630 4.592 3.960 0.003 0.000 0.292 145 G HA3 0.630 4.592 3.960 0.003 0.000 0.292 145 G C -0.688 174.074 174.900 -0.230 0.000 1.427 145 G CA -0.545 44.478 45.100 -0.128 0.000 0.792 145 G HN 0.764 nan 8.290 nan 0.000 0.498 146 L N -0.711 120.260 121.223 -0.420 0.000 2.335 146 L HA 0.593 4.935 4.340 0.003 0.000 0.268 146 L C 0.641 176.953 176.870 -0.931 0.000 1.016 146 L CA -0.960 53.327 54.840 -0.922 0.000 0.805 146 L CB 1.568 43.013 42.059 -1.023 0.000 1.311 146 L HN 0.380 nan 8.230 nan 0.000 0.456 147 L N 1.131 121.515 121.223 -1.397 0.000 2.965 147 L HA 0.340 4.682 4.340 0.003 0.000 0.254 147 L C -0.685 175.972 176.870 -0.356 0.000 1.220 147 L CA -0.011 54.430 54.840 -0.665 0.000 1.023 147 L CB -0.128 41.685 42.059 -0.409 0.000 1.355 147 L HN 0.458 nan 8.230 nan 0.000 0.545 148 F N -3.407 116.291 119.950 -0.420 0.000 2.686 148 F HA 0.700 5.229 4.527 0.002 0.000 0.311 148 F C -2.938 172.705 175.800 -0.262 0.000 1.128 148 F CA -2.723 55.105 58.000 -0.286 0.000 0.946 148 F CB 0.207 39.037 39.000 -0.282 0.000 1.336 148 F HN -0.285 nan 8.300 nan 0.000 0.457 149 P HA 0.157 nan 4.420 nan 0.000 0.266 149 P C 0.315 177.677 177.300 0.103 0.000 1.195 149 P CA 0.360 63.496 63.100 0.060 0.000 0.768 149 P CB 1.151 32.867 31.700 0.027 0.000 0.838 150 A N 2.859 125.676 122.820 -0.005 0.000 2.024 150 A HA -0.183 4.139 4.320 0.003 0.000 0.220 150 A C 2.076 179.684 177.584 0.038 0.000 1.164 150 A CA 2.023 54.055 52.037 -0.008 0.000 0.643 150 A CB -1.436 17.541 19.000 -0.038 0.000 0.806 150 A HN 0.611 nan 8.150 nan 0.000 0.451 151 S N 0.125 115.841 115.700 0.027 0.000 2.474 151 S HA -0.086 4.386 4.470 0.003 0.000 0.235 151 S C 1.165 175.772 174.600 0.011 0.000 0.997 151 S CA 1.063 59.273 58.200 0.017 0.000 0.949 151 S CB -0.435 62.765 63.200 0.001 0.000 0.766 151 S HN 0.574 nan 8.310 nan 0.000 0.517 152 N N 1.071 119.777 118.700 0.011 0.000 2.322 152 N HA 0.322 5.063 4.740 0.003 0.000 0.194 152 N C 0.095 175.554 175.510 -0.085 0.000 1.126 152 N CA 0.008 52.990 53.050 -0.113 0.000 0.845 152 N CB -0.089 38.203 38.487 -0.325 0.000 0.976 152 N HN 0.455 nan 8.380 nan 0.000 0.475 153 L N 0.635 121.926 121.223 0.113 0.000 2.476 153 L HA 0.122 4.463 4.340 0.003 0.000 0.264 153 L C 1.995 179.001 176.870 0.227 0.000 1.224 153 L CA -0.228 54.735 54.840 0.205 0.000 0.821 153 L CB 0.898 43.060 42.059 0.171 0.000 1.101 153 L HN -0.086 nan 8.230 nan 0.000 0.488 154 R N 0.530 121.263 120.500 0.388 0.000 2.081 154 R HA -0.058 4.284 4.340 0.003 0.000 0.235 154 R C -0.287 176.109 176.300 0.160 0.000 1.131 154 R CA 1.124 57.382 56.100 0.264 0.000 0.960 154 R CB -0.057 30.405 30.300 0.269 0.000 0.856 154 R HN 0.268 nan 8.270 nan 0.000 0.436 155 L N 0.922 122.239 121.223 0.157 0.000 2.471 155 L HA 0.415 4.757 4.340 0.003 0.000 0.263 155 L C -2.710 174.211 176.870 0.085 0.000 0.985 155 L CA -2.511 52.387 54.840 0.097 0.000 0.868 155 L CB 1.867 43.972 42.059 0.077 0.000 1.203 155 L HN -0.221 nan 8.230 nan 0.000 0.429 156 P HA 0.298 nan 4.420 nan 0.000 0.267 156 P C -1.367 175.953 177.300 0.032 0.000 1.200 156 P CA 0.107 63.234 63.100 0.045 0.000 0.772 156 P CB 0.626 32.346 31.700 0.032 0.000 0.855 157 L N 0.048 121.283 121.223 0.020 0.000 2.491 157 L HA 0.609 4.951 4.340 0.003 0.000 0.254 157 L C -1.044 175.826 176.870 -0.001 0.000 1.048 157 L CA -1.111 53.736 54.840 0.011 0.000 0.855 157 L CB 0.534 42.600 42.059 0.012 0.000 1.466 157 L HN -0.045 nan 8.230 nan 0.000 0.409 158 V N 2.448 122.362 119.914 -0.001 0.000 2.389 158 V HA 0.291 4.412 4.120 0.003 0.000 0.264 158 V C -1.172 174.915 176.094 -0.012 0.000 1.049 158 V CA -0.715 61.581 62.300 -0.007 0.000 0.932 158 V CB 0.829 32.651 31.823 -0.001 0.000 1.011 158 V HN 0.863 nan 8.190 nan 0.000 0.475 159 P HA -0.120 nan 4.420 nan 0.000 0.218 159 P C 0.662 177.948 177.300 -0.022 0.000 1.148 159 P CA 0.843 63.919 63.100 -0.039 0.000 0.822 159 P CB 0.306 31.960 31.700 -0.076 0.000 0.784 160 A N 1.732 124.544 122.820 -0.014 0.000 2.561 160 A HA 0.136 4.457 4.320 0.003 0.000 0.251 160 A C 0.237 177.832 177.584 0.017 0.000 1.062 160 A CA 0.296 52.334 52.037 0.001 0.000 0.761 160 A CB -0.725 18.277 19.000 0.004 0.000 0.986 160 A HN 0.240 nan 8.150 nan 0.000 0.510 161 L N 4.257 125.496 121.223 0.026 0.000 2.324 161 L HA 0.266 4.608 4.340 0.003 0.000 0.274 161 L C -0.588 176.315 176.870 0.055 0.000 1.012 161 L CA -0.299 54.565 54.840 0.040 0.000 0.859 161 L CB 1.175 43.258 42.059 0.041 0.000 1.224 161 L HN 0.732 nan 8.230 nan 0.000 0.429 162 D N 3.784 124.222 120.400 0.064 0.000 2.455 162 D HA 0.457 5.099 4.640 0.003 0.000 0.234 162 D C 0.103 176.446 176.300 0.072 0.000 1.224 162 D CA 0.396 54.448 54.000 0.087 0.000 0.999 162 D CB 0.601 41.458 40.800 0.096 0.000 1.072 162 D HN 0.767 nan 8.370 nan 0.000 0.514 163 G N 1.141 109.974 108.800 0.054 0.000 2.606 163 G HA2 0.458 4.419 3.960 0.003 0.000 0.300 163 G HA3 0.458 4.419 3.960 0.003 0.000 0.300 163 G C -1.330 173.546 174.900 -0.041 0.000 1.360 163 G CA -0.397 44.694 45.100 -0.015 0.000 0.783 163 G HN 0.443 nan 8.290 nan 0.000 0.484 164 c N -0.631 117.916 118.600 -0.089 0.000 2.561 164 c HA 0.838 5.410 4.570 0.003 0.000 0.319 164 c C -0.344 173.878 174.090 0.220 0.000 1.198 164 c CA -0.524 55.798 56.329 -0.012 0.000 1.665 164 c CB 0.782 43.248 42.510 -0.074 0.000 2.258 164 c HN 0.800 nan 8.230 nan 0.000 0.493 165 L N 4.003 125.387 121.223 0.268 0.000 2.386 165 L HA 0.880 5.221 4.340 0.003 0.000 0.271 165 L C -0.230 176.800 176.870 0.267 0.000 0.993 165 L CA -0.029 55.005 54.840 0.323 0.000 0.819 165 L CB 0.956 43.132 42.059 0.196 0.000 1.294 165 L HN 0.944 nan 8.230 nan 0.000 0.414 166 R N 2.588 123.209 120.500 0.201 0.000 2.752 166 R HA 0.621 4.963 4.340 0.003 0.000 0.271 166 R C -0.841 175.456 176.300 -0.003 0.000 1.026 166 R CA -0.982 55.128 56.100 0.017 0.000 0.901 166 R CB 0.956 31.124 30.300 -0.220 0.000 1.243 166 R HN 0.539 nan 8.270 nan 0.000 0.463 167 R N 0.728 121.197 120.500 -0.051 0.000 3.405 167 R HA -0.149 4.192 4.340 0.003 0.000 0.258 167 R C -1.005 175.271 176.300 -0.041 0.000 1.030 167 R CA 1.482 57.542 56.100 -0.066 0.000 0.691 167 R CB -1.623 28.601 30.300 -0.127 0.000 1.093 167 R HN 0.827 nan 8.270 nan 0.000 0.448 168 D N -0.356 120.043 120.400 -0.002 0.000 2.210 168 D HA 0.330 4.971 4.640 0.003 0.000 0.249 168 D C -0.402 175.732 176.300 -0.277 0.000 1.062 168 D CA -0.459 53.463 54.000 -0.130 0.000 0.891 168 D CB 2.007 42.862 40.800 0.093 0.000 1.186 168 D HN 0.020 nan 8.370 nan 0.000 0.432 169 S N 1.516 116.860 115.700 -0.594 0.000 2.614 169 S HA 0.500 4.971 4.470 0.003 0.000 0.288 169 S C -2.015 172.162 174.600 -0.705 0.000 1.137 169 S CA -0.882 57.068 58.200 -0.417 0.000 0.992 169 S CB 0.352 63.405 63.200 -0.246 0.000 1.026 169 S HN 0.466 nan 8.310 nan 0.000 0.486 170 W N 6.280 127.588 121.300 0.013 0.000 2.362 170 W HA 0.623 5.284 4.660 0.002 0.000 0.316 170 W C 0.550 176.962 176.519 -0.178 0.000 1.024 170 W CA -0.670 56.639 57.345 -0.060 0.000 1.270 170 W CB 0.324 29.820 29.460 0.059 0.000 1.273 170 W HN 0.797 nan 8.180 nan 0.000 0.424 171 L N 0.773 121.900 121.223 -0.160 0.000 6.223 171 L HA -0.373 3.968 4.340 0.003 0.000 0.053 171 L C 0.300 177.081 176.870 -0.149 0.000 2.244 171 L CA 1.208 55.867 54.840 -0.301 0.000 1.647 171 L CB -0.748 40.845 42.059 -0.777 0.000 2.769 171 L HN 0.384 nan 8.230 nan 0.000 1.016 172 D N -0.459 119.869 120.400 -0.120 0.000 2.453 172 D HA 0.227 4.869 4.640 0.003 0.000 0.238 172 D C 0.376 176.809 176.300 0.222 0.000 1.088 172 D CA -0.396 53.630 54.000 0.043 0.000 0.854 172 D CB 1.809 42.622 40.800 0.022 0.000 1.076 172 D HN 0.313 nan 8.370 nan 0.000 0.533 173 K N 2.135 122.656 120.400 0.201 0.000 2.218 173 K HA -0.162 4.160 4.320 0.003 0.000 0.205 173 K C 1.489 178.178 176.600 0.148 0.000 1.046 173 K CA 1.587 58.001 56.287 0.211 0.000 0.933 173 K CB 0.120 32.695 32.500 0.125 0.000 0.728 173 K HN 0.483 nan 8.250 nan 0.000 0.454 174 Q N -1.557 118.311 119.800 0.114 0.000 2.435 174 Q HA 0.057 4.398 4.340 0.003 0.000 0.207 174 Q C 1.106 177.163 176.000 0.094 0.000 0.956 174 Q CA 0.921 56.771 55.803 0.079 0.000 0.917 174 Q CB 0.294 29.064 28.738 0.052 0.000 0.997 174 Q HN 0.383 nan 8.270 nan 0.000 0.497 175 A N 0.495 123.416 122.820 0.168 0.000 2.390 175 A HA 0.051 4.372 4.320 0.003 0.000 0.232 175 A C 0.427 178.140 177.584 0.215 0.000 1.233 175 A CA -0.276 51.876 52.037 0.191 0.000 0.907 175 A CB 0.274 19.403 19.000 0.214 0.000 0.967 175 A HN 0.186 nan 8.150 nan 0.000 0.512 176 E N 0.461 120.741 120.200 0.133 0.000 2.351 176 E HA 0.237 4.589 4.350 0.003 0.000 0.266 176 E C 0.397 176.872 176.600 -0.209 0.000 1.031 176 E CA -0.151 56.062 56.400 -0.312 0.000 0.911 176 E CB 0.320 29.813 29.700 -0.344 0.000 0.986 176 E HN 0.496 nan 8.360 nan 0.000 0.446 177 I N 2.690 123.112 120.570 -0.248 0.000 2.494 177 I HA -0.054 4.118 4.170 0.003 0.000 0.250 177 I C 0.784 176.817 176.117 -0.140 0.000 1.112 177 I CA 0.368 61.588 61.300 -0.134 0.000 1.438 177 I CB 0.056 38.001 38.000 -0.092 0.000 1.111 177 I HN 0.476 nan 8.210 nan 0.000 0.431 178 S N -0.254 115.325 115.700 -0.200 0.000 2.611 178 S HA 0.812 5.284 4.470 0.003 0.000 0.268 178 S C -1.097 173.393 174.600 -0.183 0.000 1.156 178 S CA -0.598 57.512 58.200 -0.150 0.000 0.817 178 S CB 2.105 65.249 63.200 -0.094 0.000 1.122 178 S HN 0.170 nan 8.310 nan 0.000 0.466 179 A N 0.698 123.445 122.820 -0.123 0.000 2.488 179 A HA 0.899 5.221 4.320 0.003 0.000 0.298 179 A C -0.573 176.969 177.584 -0.071 0.000 1.044 179 A CA -0.620 51.351 52.037 -0.110 0.000 0.693 179 A CB 1.655 20.597 19.000 -0.097 0.000 1.272 179 A HN 1.127 nan 8.150 nan 0.000 0.402 180 S N -0.306 115.355 115.700 -0.065 0.000 2.627 180 S HA 0.929 5.401 4.470 0.003 0.000 0.283 180 S C -0.623 173.950 174.600 -0.045 0.000 1.127 180 S CA -0.088 58.084 58.200 -0.047 0.000 0.863 180 S CB 2.023 65.198 63.200 -0.041 0.000 1.121 180 S HN 2.033 nan 8.310 nan 0.000 0.479 181 A N 1.626 124.425 122.820 -0.035 0.000 2.466 181 A HA 0.695 5.017 4.320 0.003 0.000 0.284 181 A C -2.566 175.002 177.584 -0.027 0.000 1.049 181 A CA -1.280 50.738 52.037 -0.031 0.000 0.760 181 A CB 0.650 19.636 19.000 -0.023 0.000 1.274 181 A HN 0.538 nan 8.150 nan 0.000 0.412 182 P HA -0.083 nan 4.420 nan 0.000 0.216 182 P C 0.678 177.965 177.300 -0.021 0.000 1.150 182 P CA 2.296 65.379 63.100 -0.027 0.000 0.843 182 P CB 0.141 31.821 31.700 -0.032 0.000 0.787 183 T N -5.249 109.294 114.554 -0.019 0.000 2.883 183 T HA 0.477 4.829 4.350 0.003 0.000 0.301 183 T C -0.359 174.335 174.700 -0.009 0.000 1.158 183 T CA -0.975 61.116 62.100 -0.014 0.000 1.007 183 T CB 1.488 70.347 68.868 -0.016 0.000 1.186 183 T HN -0.029 nan 8.240 nan 0.000 0.499 184 S N 1.748 117.445 115.700 -0.006 0.000 2.552 184 S HA 0.283 4.755 4.470 0.003 0.000 0.289 184 S C 0.430 175.035 174.600 0.009 0.000 1.304 184 S CA -0.864 57.337 58.200 0.001 0.000 1.063 184 S CB -0.503 62.699 63.200 0.002 0.000 0.848 184 S HN 0.670 nan 8.310 nan 0.000 0.499 185 L N 3.048 124.283 121.223 0.020 0.000 2.456 185 L HA 0.257 4.598 4.340 0.003 0.000 0.272 185 L C 1.117 178.020 176.870 0.055 0.000 1.189 185 L CA -0.018 54.846 54.840 0.040 0.000 0.846 185 L CB 0.054 42.141 42.059 0.048 0.000 1.111 185 L HN 0.660 nan 8.230 nan 0.000 0.475 186 R N 1.618 122.168 120.500 0.084 0.000 2.474 186 R HA 0.366 4.708 4.340 0.003 0.000 0.295 186 R C -0.399 176.046 176.300 0.242 0.000 0.980 186 R CA -0.591 55.571 56.100 0.103 0.000 0.934 186 R CB 1.929 32.221 30.300 -0.012 0.000 1.101 186 R HN 0.579 nan 8.270 nan 0.000 0.469 187 S N 1.012 116.838 115.700 0.209 0.000 2.586 187 S HA 0.241 4.712 4.470 0.003 0.000 0.274 187 S C 0.273 175.069 174.600 0.326 0.000 1.281 187 S CA -0.648 57.680 58.200 0.214 0.000 1.035 187 S CB 0.540 63.819 63.200 0.130 0.000 0.962 187 S HN 0.587 nan 8.310 nan 0.000 0.512 188 c N 0.000 118.691 118.600 0.151 0.000 2.653 188 c HA 0.000 4.572 4.570 0.003 0.000 0.325 188 c CA 0.000 56.340 56.329 0.019 0.000 1.963 188 c CB 0.000 42.390 42.510 -0.200 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568