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 1juo_1_B DATA FIRST_RESID 27 DATA SEQUENCE FPGQTQDPLY GYFAAVAGQD GQIDADELQR CLTQSGIAGG YKPFNLETCR DATA SEQUENCE LMVSMLDRDM SGTMGFNEFK ELWAVLNGWR QHFISFDTDR SGTVDPQELQ DATA SEQUENCE KALTTMGFRL SPQAVNSIAK RYSTNGKITF DDYIACCVKL RALTDSFRRR DATA SEQUENCE DTAQQGVVNF PYDDFIQCVM SV 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.795 175.800 -0.009 0.000 0.967 27 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 27 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 28 P HA 0.660 nan 4.420 nan 0.000 0.274 28 P C 0.911 178.207 177.300 -0.006 0.000 1.256 28 P CA 0.999 64.096 63.100 -0.007 0.000 0.795 28 P CB 1.640 33.337 31.700 -0.005 0.000 1.038 29 G N -0.696 108.101 108.800 -0.006 0.000 2.179 29 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 29 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 29 G C 0.277 175.173 174.900 -0.006 0.000 0.977 29 G CA 0.439 45.536 45.100 -0.005 0.000 0.641 29 G HN 0.792 nan 8.290 nan 0.000 0.533 30 Q N 0.489 120.284 119.800 -0.010 0.000 2.327 30 Q HA 0.689 5.029 4.340 0.000 0.000 0.254 30 Q C 0.341 176.333 176.000 -0.014 0.000 0.952 30 Q CA 0.922 56.717 55.803 -0.014 0.000 0.884 30 Q CB 1.132 29.859 28.738 -0.018 0.000 1.224 30 Q HN 0.392 nan 8.270 nan 0.000 0.422 31 T N 1.728 116.272 114.554 -0.016 0.000 2.843 31 T HA 0.350 4.700 4.350 0.000 0.000 0.302 31 T C -1.610 173.076 174.700 -0.022 0.000 1.232 31 T CA -0.731 61.360 62.100 -0.015 0.000 1.009 31 T CB 1.404 70.268 68.868 -0.006 0.000 1.254 31 T HN 0.588 nan 8.240 nan 0.000 0.504 32 Q N 2.153 121.939 119.800 -0.023 0.000 2.304 32 Q HA 0.242 4.582 4.340 0.000 0.000 0.260 32 Q C -0.310 175.687 176.000 -0.005 0.000 0.965 32 Q CA -0.081 55.703 55.803 -0.033 0.000 0.898 32 Q CB 0.654 29.375 28.738 -0.027 0.000 1.196 32 Q HN 0.562 nan 8.270 nan 0.000 0.402 33 D N 5.550 125.956 120.400 0.009 0.000 2.371 33 D HA 0.037 4.677 4.640 0.000 0.000 0.256 33 D C -1.554 174.801 176.300 0.092 0.000 1.193 33 D CA -1.503 52.546 54.000 0.082 0.000 0.881 33 D CB 1.263 42.192 40.800 0.215 0.000 1.143 33 D HN 0.516 nan 8.370 nan 0.000 0.473 34 P HA -0.095 nan 4.420 nan 0.000 0.222 34 P C 1.602 178.916 177.300 0.025 0.000 1.147 34 P CA 0.555 63.664 63.100 0.014 0.000 0.790 34 P CB 0.425 32.127 31.700 0.003 0.000 0.780 35 L N -2.369 118.929 121.223 0.126 0.000 2.418 35 L HA -0.028 4.312 4.340 0.000 0.000 0.218 35 L C 2.673 179.838 176.870 0.492 0.000 1.125 35 L CA 0.460 55.484 54.840 0.306 0.000 0.835 35 L CB -0.793 41.378 42.059 0.186 0.000 0.953 35 L HN -0.105 nan 8.230 nan 0.000 0.454 36 Y N 0.948 121.345 120.300 0.163 0.000 2.207 36 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 36 Y C 2.344 178.163 175.900 -0.135 0.000 1.156 36 Y CA 1.418 59.384 58.100 -0.223 0.000 1.182 36 Y CB -0.141 38.050 38.460 -0.449 0.000 0.979 36 Y HN 0.156 nan 8.280 nan 0.000 0.521 37 G N -0.485 108.184 108.800 -0.219 0.000 2.491 37 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 37 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 37 G C 1.184 175.892 174.900 -0.320 0.000 1.180 37 G CA 1.408 46.293 45.100 -0.358 0.000 0.774 37 G HN 0.497 nan 8.290 nan 0.000 0.562 38 Y N -0.360 119.922 120.300 -0.031 0.000 2.165 38 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 38 Y C 2.400 178.216 175.900 -0.140 0.000 1.155 38 Y CA 0.973 59.059 58.100 -0.023 0.000 1.164 38 Y CB -0.966 37.564 38.460 0.117 0.000 0.978 38 Y HN 0.222 nan 8.280 nan 0.000 0.513 39 F N 0.218 120.050 119.950 -0.196 0.000 2.039 39 F HA -0.121 4.406 4.527 -0.000 0.000 0.294 39 F C 2.463 178.045 175.800 -0.363 0.000 1.130 39 F CA 1.431 59.212 58.000 -0.364 0.000 1.189 39 F CB -0.880 37.983 39.000 -0.228 0.000 0.983 39 F HN -0.038 nan 8.300 nan 0.000 0.471 40 A N 0.386 122.945 122.820 -0.436 0.000 1.986 40 A HA -0.178 4.142 4.320 0.000 0.000 0.220 40 A C 2.294 179.666 177.584 -0.354 0.000 1.171 40 A CA 1.861 53.597 52.037 -0.501 0.000 0.640 40 A CB -1.648 16.877 19.000 -0.792 0.000 0.811 40 A HN 0.552 nan 8.150 nan 0.000 0.451 41 A N -1.228 121.415 122.820 -0.296 0.000 2.070 41 A HA 0.113 4.433 4.320 0.000 0.000 0.220 41 A C 1.871 179.339 177.584 -0.192 0.000 1.159 41 A CA 1.926 53.845 52.037 -0.196 0.000 0.656 41 A CB -0.282 18.640 19.000 -0.131 0.000 0.800 41 A HN 0.550 nan 8.150 nan 0.000 0.453 42 V N -2.221 117.528 119.914 -0.275 0.000 3.539 42 V HA 0.173 4.293 4.120 0.000 0.000 0.262 42 V C 2.378 178.266 176.094 -0.344 0.000 1.381 42 V CA 0.636 62.776 62.300 -0.265 0.000 1.060 42 V CB -0.080 31.599 31.823 -0.241 0.000 0.842 42 V HN 0.460 nan 8.190 nan 0.000 0.445 43 A N 0.494 122.992 122.820 -0.537 0.000 2.216 43 A HA 0.353 4.673 4.320 0.000 0.000 0.214 43 A C 1.788 179.220 177.584 -0.253 0.000 1.160 43 A CA 1.373 53.087 52.037 -0.538 0.000 0.725 43 A CB -0.903 17.595 19.000 -0.836 0.000 0.784 43 A HN 1.035 nan 8.150 nan 0.000 0.472 44 G N -0.882 107.799 108.800 -0.199 0.000 2.574 44 G HA2 -0.395 3.565 3.960 0.000 0.000 0.282 44 G HA3 -0.395 3.565 3.960 0.000 0.000 0.282 44 G C 0.782 175.636 174.900 -0.077 0.000 1.257 44 G CA 0.595 45.625 45.100 -0.116 0.000 0.956 44 G HN 0.507 nan 8.290 nan 0.000 0.560 45 Q N -0.213 119.560 119.800 -0.044 0.000 2.163 45 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 45 Q C 2.301 178.306 176.000 0.008 0.000 0.954 45 Q CA 1.878 57.672 55.803 -0.015 0.000 0.851 45 Q CB -0.084 28.647 28.738 -0.011 0.000 0.928 45 Q HN 0.735 nan 8.270 nan 0.000 0.459 46 D N -1.497 118.908 120.400 0.007 0.000 2.363 46 D HA 0.019 4.659 4.640 0.000 0.000 0.220 46 D C 0.972 177.314 176.300 0.070 0.000 0.994 46 D CA 0.922 54.941 54.000 0.032 0.000 0.890 46 D CB -0.274 40.541 40.800 0.025 0.000 0.906 46 D HN 0.368 nan 8.370 nan 0.000 0.530 47 G N -0.488 108.356 108.800 0.073 0.000 2.176 47 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 47 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 47 G C -0.212 174.849 174.900 0.268 0.000 1.024 47 G CA 0.152 45.368 45.100 0.193 0.000 0.755 47 G HN 0.400 nan 8.290 nan 0.000 0.507 48 Q N -0.663 119.200 119.800 0.105 0.000 2.423 48 Q HA 0.763 5.103 4.340 0.000 0.000 0.278 48 Q C 0.306 176.291 176.000 -0.025 0.000 1.097 48 Q CA -0.657 55.223 55.803 0.129 0.000 0.809 48 Q CB 2.604 31.400 28.738 0.096 0.000 1.391 48 Q HN 0.950 nan 8.270 nan 0.000 0.428 49 I N -1.746 118.834 120.570 0.016 0.000 2.686 49 I HA 0.560 4.730 4.170 0.000 0.000 0.295 49 I C -0.651 175.479 176.117 0.022 0.000 1.114 49 I CA -1.033 60.229 61.300 -0.062 0.000 1.038 49 I CB 2.239 40.138 38.000 -0.168 0.000 1.238 49 I HN 0.438 nan 8.210 nan 0.000 0.420 50 D N 4.821 125.223 120.400 0.003 0.000 2.511 50 D HA 0.508 5.148 4.640 0.000 0.000 0.276 50 D C 1.236 177.558 176.300 0.036 0.000 1.220 50 D CA -0.155 53.860 54.000 0.025 0.000 1.077 50 D CB 0.920 41.727 40.800 0.012 0.000 1.126 50 D HN 0.653 nan 8.370 nan 0.000 0.583 51 A N -0.193 122.651 122.820 0.039 0.000 1.908 51 A HA -0.220 4.100 4.320 0.000 0.000 0.218 51 A C 1.689 179.301 177.584 0.048 0.000 1.181 51 A CA 1.918 53.984 52.037 0.048 0.000 0.627 51 A CB -0.934 18.089 19.000 0.038 0.000 0.818 51 A HN 0.620 nan 8.150 nan 0.000 0.445 52 D N -0.194 120.224 120.400 0.029 0.000 2.104 52 D HA -0.162 4.479 4.640 0.000 0.000 0.194 52 D C 1.877 178.189 176.300 0.020 0.000 0.994 52 D CA 1.719 55.733 54.000 0.024 0.000 0.830 52 D CB -0.424 40.381 40.800 0.009 0.000 0.959 52 D HN 0.696 nan 8.370 nan 0.000 0.452 53 E N 0.609 120.809 120.200 -0.000 0.000 2.106 53 E HA -0.055 4.295 4.350 0.000 0.000 0.192 53 E C 2.316 178.917 176.600 0.002 0.000 0.984 53 E CA 0.011 56.394 56.400 -0.029 0.000 0.806 53 E CB -0.008 29.642 29.700 -0.084 0.000 0.750 53 E HN 0.192 nan 8.360 nan 0.000 0.458 54 L N 1.239 122.493 121.223 0.051 0.000 2.042 54 L HA -0.274 4.066 4.340 0.000 0.000 0.210 54 L C 2.687 179.663 176.870 0.177 0.000 1.076 54 L CA 1.590 56.512 54.840 0.138 0.000 0.749 54 L CB -0.259 41.901 42.059 0.168 0.000 0.893 54 L HN 0.276 nan 8.230 nan 0.000 0.432 55 Q N -0.138 119.745 119.800 0.139 0.000 2.096 55 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 55 Q C 2.229 178.298 176.000 0.114 0.000 0.982 55 Q CA 1.830 57.726 55.803 0.154 0.000 0.850 55 Q CB 0.042 28.843 28.738 0.104 0.000 0.901 55 Q HN 0.467 nan 8.270 nan 0.000 0.422 56 R N -0.741 119.801 120.500 0.069 0.000 2.066 56 R HA -0.082 4.258 4.340 0.000 0.000 0.232 56 R C 2.589 178.929 176.300 0.067 0.000 1.131 56 R CA 1.473 57.599 56.100 0.043 0.000 0.955 56 R CB -0.414 29.892 30.300 0.009 0.000 0.851 56 R HN 0.331 nan 8.270 nan 0.000 0.432 57 C N 0.779 120.125 119.300 0.077 0.000 2.413 57 C HA -0.094 4.366 4.460 0.000 0.000 0.277 57 C C 2.551 177.666 174.990 0.208 0.000 1.228 57 C CA 0.704 59.791 59.018 0.114 0.000 1.731 57 C CB -0.935 26.815 27.740 0.017 0.000 2.042 57 C HN 0.453 nan 8.230 nan 0.000 0.468 58 L N 0.219 121.626 121.223 0.306 0.000 2.127 58 L HA -0.180 4.160 4.340 0.000 0.000 0.211 58 L C 2.630 179.588 176.870 0.147 0.000 1.089 58 L CA 1.711 56.758 54.840 0.346 0.000 0.757 58 L CB -1.037 41.317 42.059 0.491 0.000 0.899 58 L HN 0.450 nan 8.230 nan 0.000 0.434 59 T N -1.507 113.092 114.554 0.074 0.000 2.737 59 T HA -0.162 4.188 4.350 0.000 0.000 0.265 59 T C 1.942 176.641 174.700 -0.003 0.000 1.038 59 T CA 0.908 63.000 62.100 -0.014 0.000 1.144 59 T CB -0.070 68.783 68.868 -0.025 0.000 0.866 59 T HN 0.242 nan 8.240 nan 0.000 0.434 60 Q N 1.357 121.173 119.800 0.027 0.000 2.084 60 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 60 Q C 2.711 178.646 176.000 -0.108 0.000 0.978 60 Q CA 1.649 57.487 55.803 0.058 0.000 0.844 60 Q CB -0.845 28.011 28.738 0.196 0.000 0.898 60 Q HN 0.695 nan 8.270 nan 0.000 0.426 61 S N -0.562 114.863 115.700 -0.457 0.000 2.500 61 S HA -0.005 4.465 4.470 0.000 0.000 0.239 61 S C 1.315 175.842 174.600 -0.121 0.000 0.989 61 S CA 0.725 58.394 58.200 -0.886 0.000 0.951 61 S CB -0.597 62.340 63.200 -0.438 0.000 0.759 61 S HN 0.493 nan 8.310 nan 0.000 0.523 62 G N 0.948 109.733 108.800 -0.025 0.000 2.338 62 G HA2 -0.251 3.709 3.960 0.000 0.000 0.296 62 G HA3 -0.251 3.709 3.960 0.000 0.000 0.296 62 G C 0.228 175.155 174.900 0.045 0.000 1.040 62 G CA 0.421 45.537 45.100 0.026 0.000 1.004 62 G HN 0.659 nan 8.290 nan 0.000 0.509 63 I N 0.059 120.653 120.570 0.040 0.000 2.867 63 I HA 0.558 4.728 4.170 0.000 0.000 0.265 63 I C 1.872 177.965 176.117 -0.039 0.000 1.162 63 I CA 0.968 62.249 61.300 -0.033 0.000 1.471 63 I CB 0.141 38.103 38.000 -0.064 0.000 1.123 63 I HN 0.616 nan 8.210 nan 0.000 0.440 64 A N 0.462 123.235 122.820 -0.078 0.000 2.376 64 A HA 0.519 4.839 4.320 0.000 0.000 0.298 64 A C 1.628 179.087 177.584 -0.210 0.000 1.271 64 A CA 0.266 52.218 52.037 -0.141 0.000 0.926 64 A CB -1.155 17.510 19.000 -0.559 0.000 1.141 64 A HN 0.765 nan 8.150 nan 0.000 0.539 65 G N 2.595 111.154 108.800 -0.402 0.000 3.472 65 G HA2 -0.164 3.796 3.960 0.000 0.000 0.285 65 G HA3 -0.164 3.796 3.960 0.000 0.000 0.285 65 G C 1.547 176.383 174.900 -0.106 0.000 2.069 65 G CA 1.989 46.930 45.100 -0.265 0.000 2.320 65 G HN 2.399 nan 8.290 nan 0.000 0.890 66 G N -3.255 105.519 108.800 -0.044 0.000 3.609 66 G HA2 0.184 4.144 3.960 0.000 0.000 0.219 66 G HA3 0.184 4.144 3.960 0.000 0.000 0.219 66 G C 0.684 175.641 174.900 0.096 0.000 0.951 66 G CA 0.825 45.935 45.100 0.017 0.000 0.867 66 G HN 1.072 nan 8.290 nan 0.000 0.478 67 Y N 1.552 121.821 120.300 -0.051 0.000 2.917 67 Y HA 0.650 5.200 4.550 0.000 0.000 0.177 67 Y C 1.492 177.364 175.900 -0.048 0.000 0.935 67 Y CA 1.537 59.617 58.100 -0.035 0.000 1.653 67 Y CB -0.432 38.018 38.460 -0.017 0.000 1.223 67 Y HN 0.313 nan 8.280 nan 0.000 0.443 68 K N 3.847 124.038 120.400 -0.349 0.000 2.448 68 K HA 0.309 4.629 4.320 0.000 0.000 0.278 68 K C -2.546 173.880 176.600 -0.291 0.000 1.009 68 K CA -0.883 55.155 56.287 -0.415 0.000 0.995 68 K CB -1.732 30.668 32.500 -0.168 0.000 0.917 68 K HN 0.474 nan 8.250 nan 0.000 0.481 69 P HA 0.388 nan 4.420 nan 0.000 0.278 69 P C -0.753 176.422 177.300 -0.209 0.000 1.266 69 P CA -0.718 62.215 63.100 -0.279 0.000 0.807 69 P CB 0.392 31.998 31.700 -0.157 0.000 1.094 70 F N 0.610 120.562 119.950 0.003 0.000 2.484 70 F HA 0.084 4.611 4.527 0.000 0.000 0.360 70 F C 1.758 177.550 175.800 -0.014 0.000 1.101 70 F CA -0.492 57.500 58.000 -0.014 0.000 1.251 70 F CB 0.072 39.063 39.000 -0.015 0.000 1.132 70 F HN 0.365 nan 8.300 nan 0.000 0.570 71 N N 2.514 121.322 118.700 0.180 0.000 2.326 71 N HA 0.058 4.798 4.740 0.000 0.000 0.239 71 N C 0.423 175.987 175.510 0.091 0.000 1.301 71 N CA -0.395 52.715 53.050 0.098 0.000 0.909 71 N CB 0.572 39.103 38.487 0.073 0.000 1.156 71 N HN 0.659 nan 8.380 nan 0.000 0.462 72 L N -1.573 119.686 121.223 0.060 0.000 2.275 72 L HA -0.067 4.273 4.340 0.000 0.000 0.215 72 L C 2.266 179.155 176.870 0.032 0.000 1.119 72 L CA 1.112 55.980 54.840 0.047 0.000 0.790 72 L CB -0.565 41.515 42.059 0.034 0.000 0.919 72 L HN 0.733 nan 8.230 nan 0.000 0.443 73 E N 0.130 120.347 120.200 0.029 0.000 2.072 73 E HA -0.215 4.135 4.350 0.000 0.000 0.190 73 E C 2.184 178.781 176.600 -0.005 0.000 0.982 73 E CA 1.896 58.306 56.400 0.016 0.000 0.803 73 E CB -0.263 29.453 29.700 0.027 0.000 0.755 73 E HN 0.226 nan 8.360 nan 0.000 0.453 74 T N -1.401 113.143 114.554 -0.016 0.000 2.915 74 T HA -0.110 4.240 4.350 0.000 0.000 0.269 74 T C 1.950 176.589 174.700 -0.103 0.000 1.071 74 T CA 1.539 63.583 62.100 -0.093 0.000 1.132 74 T CB -0.682 68.103 68.868 -0.138 0.000 0.878 74 T HN 0.330 nan 8.240 nan 0.000 0.479 75 C N 0.758 120.043 119.300 -0.025 0.000 2.475 75 C HA 0.218 4.678 4.460 0.000 0.000 0.279 75 C C 2.845 177.838 174.990 0.004 0.000 1.322 75 C CA 0.615 59.635 59.018 0.002 0.000 1.734 75 C CB -1.049 26.730 27.740 0.064 0.000 2.005 75 C HN 0.636 nan 8.230 nan 0.000 0.495 76 R N 0.806 121.309 120.500 0.005 0.000 2.081 76 R HA -0.109 4.231 4.340 0.000 0.000 0.235 76 R C 2.022 178.320 176.300 -0.004 0.000 1.131 76 R CA 1.460 57.564 56.100 0.007 0.000 0.960 76 R CB -0.350 29.953 30.300 0.005 0.000 0.856 76 R HN 0.487 nan 8.270 nan 0.000 0.436 77 L N 0.147 121.356 121.223 -0.024 0.000 2.046 77 L HA -0.183 4.157 4.340 0.000 0.000 0.208 77 L C 2.657 179.512 176.870 -0.024 0.000 1.077 77 L CA 1.445 56.265 54.840 -0.034 0.000 0.747 77 L CB -0.245 41.774 42.059 -0.067 0.000 0.896 77 L HN 0.299 nan 8.230 nan 0.000 0.432 78 M N -1.346 118.232 119.600 -0.037 0.000 2.200 78 M HA -0.153 4.327 4.480 0.000 0.000 0.265 78 M C 2.254 178.568 176.300 0.023 0.000 1.066 78 M CA 1.139 56.429 55.300 -0.016 0.000 1.127 78 M CB -0.225 32.343 32.600 -0.054 0.000 1.379 78 M HN 0.073 nan 8.290 nan 0.000 0.420 79 V N -0.649 119.285 119.914 0.033 0.000 2.427 79 V HA -0.233 3.887 4.120 0.000 0.000 0.248 79 V C 2.456 178.574 176.094 0.040 0.000 1.051 79 V CA 2.071 64.403 62.300 0.054 0.000 1.048 79 V CB -0.592 31.264 31.823 0.055 0.000 0.666 79 V HN 0.499 nan 8.190 nan 0.000 0.456 80 S N -0.532 115.183 115.700 0.025 0.000 2.368 80 S HA -0.240 4.230 4.470 0.000 0.000 0.224 80 S C 2.053 176.666 174.600 0.022 0.000 1.029 80 S CA 2.080 60.291 58.200 0.019 0.000 0.988 80 S CB -0.359 62.846 63.200 0.008 0.000 0.838 80 S HN 0.558 nan 8.310 nan 0.000 0.462 81 M N -0.126 119.488 119.600 0.024 0.000 2.267 81 M HA -0.000 4.480 4.480 0.000 0.000 0.263 81 M C 0.879 177.194 176.300 0.025 0.000 1.063 81 M CA 1.491 56.810 55.300 0.031 0.000 1.090 81 M CB 0.020 32.648 32.600 0.048 0.000 1.392 81 M HN 0.359 nan 8.290 nan 0.000 0.422 82 L N -0.844 120.395 121.223 0.027 0.000 2.858 82 L HA 0.177 4.517 4.340 0.000 0.000 0.251 82 L C 0.177 177.067 176.870 0.034 0.000 1.149 82 L CA -0.196 54.659 54.840 0.025 0.000 0.955 82 L CB 0.514 42.588 42.059 0.025 0.000 1.289 82 L HN -0.007 nan 8.230 nan 0.000 0.542 83 D N 0.728 121.150 120.400 0.036 0.000 2.688 83 D HA 0.031 4.671 4.640 0.000 0.000 0.228 83 D C 1.378 177.695 176.300 0.029 0.000 1.116 83 D CA 0.152 54.174 54.000 0.038 0.000 1.023 83 D CB 0.328 41.150 40.800 0.036 0.000 1.100 83 D HN 0.140 nan 8.370 nan 0.000 0.487 84 R N 0.559 121.075 120.500 0.027 0.000 2.148 84 R HA -0.084 4.256 4.340 0.000 0.000 0.227 84 R C 0.800 177.112 176.300 0.021 0.000 1.103 84 R CA 1.187 57.300 56.100 0.021 0.000 0.983 84 R CB 0.093 30.404 30.300 0.017 0.000 0.874 84 R HN 0.346 nan 8.270 nan 0.000 0.451 85 D N -0.040 120.376 120.400 0.026 0.000 2.368 85 D HA 0.004 4.644 4.640 0.000 0.000 0.218 85 D C 0.195 176.509 176.300 0.024 0.000 1.112 85 D CA -0.214 53.801 54.000 0.025 0.000 0.834 85 D CB -0.071 40.746 40.800 0.028 0.000 0.953 85 D HN 0.021 nan 8.370 nan 0.000 0.505 86 M N 0.744 120.359 119.600 0.024 0.000 2.206 86 M HA -0.225 4.255 4.480 0.000 0.000 0.197 86 M C 0.781 177.095 176.300 0.024 0.000 0.375 86 M CA 0.850 56.163 55.300 0.022 0.000 0.410 86 M CB -2.031 30.579 32.600 0.016 0.000 1.204 86 M HN 0.248 nan 8.290 nan 0.000 0.932 87 S N -1.721 113.998 115.700 0.031 0.000 2.517 87 S HA 0.463 4.933 4.470 0.000 0.000 0.214 87 S C 1.604 176.224 174.600 0.033 0.000 0.991 87 S CA 0.668 58.888 58.200 0.032 0.000 0.906 87 S CB 1.017 64.242 63.200 0.040 0.000 0.789 87 S HN 1.434 nan 8.310 nan 0.000 0.513 88 G N 1.161 109.981 108.800 0.034 0.000 2.162 88 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 88 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 88 G C 0.247 175.173 174.900 0.043 0.000 0.976 88 G CA 0.757 45.877 45.100 0.033 0.000 0.655 88 G HN 1.350 nan 8.290 nan 0.000 0.533 89 T N -3.175 111.412 114.554 0.056 0.000 2.831 89 T HA 0.810 5.160 4.350 0.000 0.000 0.287 89 T C -0.276 174.488 174.700 0.107 0.000 1.070 89 T CA -0.168 61.978 62.100 0.075 0.000 1.010 89 T CB 2.571 71.481 68.868 0.071 0.000 1.264 89 T HN 0.837 nan 8.240 nan 0.000 0.532 90 M N 0.268 119.963 119.600 0.157 0.000 2.501 90 M HA 0.648 5.128 4.480 0.000 0.000 0.293 90 M C -0.357 176.134 176.300 0.317 0.000 1.192 90 M CA -0.490 54.937 55.300 0.211 0.000 0.886 90 M CB 2.062 34.813 32.600 0.252 0.000 1.710 90 M HN 1.069 nan 8.290 nan 0.000 0.457 91 G N 0.975 109.923 108.800 0.247 0.000 2.521 91 G HA2 0.366 4.326 3.960 0.000 0.000 0.323 91 G HA3 0.366 4.326 3.960 0.000 0.000 0.323 91 G C -0.286 174.596 174.900 -0.031 0.000 1.211 91 G CA -0.511 44.737 45.100 0.248 0.000 0.979 91 G HN 0.808 nan 8.290 nan 0.000 0.490 92 F N 0.535 120.146 119.950 -0.564 0.000 2.134 92 F HA -0.121 4.406 4.527 0.000 0.000 0.299 92 F C 2.375 178.002 175.800 -0.288 0.000 1.097 92 F CA 1.679 59.076 58.000 -1.005 0.000 1.264 92 F CB -0.084 38.482 39.000 -0.723 0.000 1.001 92 F HN 0.329 nan 8.300 nan 0.000 0.479 93 N N 0.710 119.224 118.700 -0.311 0.000 2.104 93 N HA -0.182 4.558 4.740 0.000 0.000 0.190 93 N C 1.668 177.038 175.510 -0.233 0.000 1.024 93 N CA 1.715 54.588 53.050 -0.294 0.000 0.853 93 N CB -0.473 37.951 38.487 -0.105 0.000 1.008 93 N HN 0.362 nan 8.380 nan 0.000 0.424 94 E N 0.068 120.200 120.200 -0.115 0.000 2.150 94 E HA -0.070 4.280 4.350 0.000 0.000 0.193 94 E C 1.552 178.136 176.600 -0.027 0.000 0.985 94 E CA 0.310 56.684 56.400 -0.043 0.000 0.814 94 E CB -0.331 29.390 29.700 0.035 0.000 0.752 94 E HN 0.315 nan 8.360 nan 0.000 0.466 95 F N 1.611 121.435 119.950 -0.209 0.000 2.146 95 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 95 F C 1.630 177.339 175.800 -0.152 0.000 1.096 95 F CA 1.444 59.370 58.000 -0.124 0.000 1.275 95 F CB 0.051 38.966 39.000 -0.142 0.000 1.008 95 F HN -0.146 nan 8.300 nan 0.000 0.480 96 K N 0.032 120.183 120.400 -0.416 0.000 2.057 96 K HA -0.238 4.082 4.320 0.000 0.000 0.207 96 K C 2.137 178.610 176.600 -0.212 0.000 1.049 96 K CA 1.749 57.801 56.287 -0.391 0.000 0.931 96 K CB -0.403 31.822 32.500 -0.460 0.000 0.714 96 K HN 0.405 nan 8.250 nan 0.000 0.440 97 E N 1.047 121.132 120.200 -0.192 0.000 2.077 97 E HA -0.211 4.139 4.350 0.000 0.000 0.193 97 E C 2.044 178.546 176.600 -0.164 0.000 0.989 97 E CA 0.768 57.082 56.400 -0.143 0.000 0.800 97 E CB 0.029 29.658 29.700 -0.117 0.000 0.746 97 E HN 0.126 nan 8.360 nan 0.000 0.452 98 L N 1.023 122.142 121.223 -0.174 0.000 2.046 98 L HA -0.159 4.181 4.340 0.000 0.000 0.208 98 L C 2.121 178.853 176.870 -0.231 0.000 1.077 98 L CA 1.858 56.580 54.840 -0.196 0.000 0.747 98 L CB -0.776 41.206 42.059 -0.130 0.000 0.896 98 L HN 0.422 nan 8.230 nan 0.000 0.432 99 W N 0.480 121.515 121.300 -0.441 0.000 2.342 99 W HA -0.251 4.409 4.660 -0.000 0.000 0.297 99 W C 2.149 178.516 176.519 -0.253 0.000 1.213 99 W CA 2.233 59.354 57.345 -0.373 0.000 1.251 99 W CB -0.342 28.852 29.460 -0.443 0.000 1.136 99 W HN 0.388 nan 8.180 nan 0.000 0.526 100 A N 0.515 123.298 122.820 -0.061 0.000 1.858 100 A HA -0.180 4.140 4.320 0.000 0.000 0.216 100 A C 2.173 179.579 177.584 -0.297 0.000 1.190 100 A CA 2.531 54.494 52.037 -0.122 0.000 0.617 100 A CB -1.213 17.738 19.000 -0.082 0.000 0.827 100 A HN 0.101 nan 8.150 nan 0.000 0.443 101 V N -0.260 119.415 119.914 -0.400 0.000 2.287 101 V HA -0.250 3.870 4.120 0.000 0.000 0.248 101 V C 2.512 178.107 176.094 -0.831 0.000 1.053 101 V CA 1.958 63.834 62.300 -0.707 0.000 1.027 101 V CB -0.885 30.419 31.823 -0.866 0.000 0.646 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 L N 0.389 121.263 121.223 -0.582 0.000 2.043 102 L HA -0.209 4.131 4.340 0.000 0.000 0.212 102 L C 2.128 178.877 176.870 -0.203 0.000 1.075 102 L CA 2.114 56.762 54.840 -0.320 0.000 0.752 102 L CB -1.308 40.586 42.059 -0.275 0.000 0.891 102 L HN 0.392 nan 8.230 nan 0.000 0.432 103 N N -1.166 117.308 118.700 -0.377 0.000 2.188 103 N HA -0.118 4.622 4.740 0.000 0.000 0.184 103 N C 1.817 177.270 175.510 -0.095 0.000 1.018 103 N CA 1.170 54.056 53.050 -0.272 0.000 0.858 103 N CB -0.415 37.860 38.487 -0.354 0.000 0.989 103 N HN 0.407 nan 8.380 nan 0.000 0.426 104 G N 0.118 108.835 108.800 -0.138 0.000 2.421 104 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 104 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 104 G C 0.832 175.873 174.900 0.234 0.000 1.171 104 G CA 0.571 45.650 45.100 -0.036 0.000 0.775 104 G HN 0.283 nan 8.290 nan 0.000 0.543 105 W N 0.748 122.160 121.300 0.186 0.000 2.358 105 W HA 0.060 4.720 4.660 -0.000 0.000 0.303 105 W C 2.692 179.520 176.519 0.516 0.000 1.208 105 W CA 0.667 58.219 57.345 0.346 0.000 1.274 105 W CB -0.879 28.665 29.460 0.141 0.000 1.138 105 W HN 0.235 nan 8.180 nan 0.000 0.515 106 R N 0.469 121.341 120.500 0.620 0.000 2.096 106 R HA -0.186 4.154 4.340 0.000 0.000 0.235 106 R C 2.185 178.693 176.300 0.347 0.000 1.127 106 R CA 1.571 58.008 56.100 0.561 0.000 0.968 106 R CB -0.305 30.181 30.300 0.309 0.000 0.861 106 R HN 0.002 nan 8.270 nan 0.000 0.440 107 Q N -0.207 119.704 119.800 0.185 0.000 2.084 107 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 107 Q C 2.013 178.064 176.000 0.085 0.000 0.978 107 Q CA 1.458 57.286 55.803 0.041 0.000 0.844 107 Q CB -0.404 28.274 28.738 -0.100 0.000 0.898 107 Q HN 0.612 nan 8.270 nan 0.000 0.426 108 H N -1.035 118.216 119.070 0.302 0.000 2.421 108 H HA -0.097 4.459 4.556 0.000 0.000 0.298 108 H C 1.848 177.402 175.328 0.376 0.000 1.087 108 H CA 0.898 57.161 56.048 0.359 0.000 1.330 108 H CB -0.352 29.682 29.762 0.454 0.000 1.388 108 H HN 0.199 nan 8.280 nan 0.000 0.526 109 F N 1.231 121.348 119.950 0.278 0.000 2.084 109 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 109 F C 2.484 178.306 175.800 0.038 0.000 1.111 109 F CA 0.878 58.881 58.000 0.006 0.000 1.224 109 F CB -0.532 38.429 39.000 -0.065 0.000 0.991 109 F HN -0.063 nan 8.300 nan 0.000 0.471 110 I N -0.368 120.301 120.570 0.164 0.000 2.194 110 I HA -0.382 3.788 4.170 0.000 0.000 0.246 110 I C 2.391 178.417 176.117 -0.152 0.000 1.093 110 I CA 1.613 62.907 61.300 -0.009 0.000 1.355 110 I CB -0.730 37.270 38.000 0.001 0.000 1.046 110 I HN 0.098 nan 8.210 nan 0.000 0.413 111 S N 0.234 115.811 115.700 -0.206 0.000 2.420 111 S HA -0.159 4.311 4.470 0.000 0.000 0.237 111 S C 1.292 175.416 174.600 -0.793 0.000 1.023 111 S CA 1.563 59.444 58.200 -0.533 0.000 0.991 111 S CB -0.249 62.513 63.200 -0.730 0.000 0.792 111 S HN 0.406 nan 8.310 nan 0.000 0.488 112 F N 0.012 119.865 119.950 -0.160 0.000 2.688 112 F HA 0.311 4.838 4.527 0.000 0.000 0.310 112 F C 0.668 176.295 175.800 -0.289 0.000 1.098 112 F CA -0.666 57.216 58.000 -0.197 0.000 1.228 112 F CB 0.415 39.308 39.000 -0.178 0.000 1.042 112 F HN -0.041 nan 8.300 nan 0.000 0.557 113 D N 1.124 121.374 120.400 -0.250 0.000 3.057 113 D HA 0.012 4.652 4.640 0.000 0.000 0.246 113 D C 1.684 177.904 176.300 -0.133 0.000 1.238 113 D CA 0.433 54.270 54.000 -0.272 0.000 0.949 113 D CB -0.013 40.577 40.800 -0.350 0.000 1.086 113 D HN 0.276 nan 8.370 nan 0.000 0.487 114 T N -1.067 113.431 114.554 -0.092 0.000 2.624 114 T HA -0.341 4.009 4.350 0.000 0.000 0.266 114 T C 1.223 175.893 174.700 -0.051 0.000 1.050 114 T CA 1.815 63.877 62.100 -0.064 0.000 1.163 114 T CB -0.363 68.484 68.868 -0.036 0.000 0.861 114 T HN 0.410 nan 8.240 nan 0.000 0.443 115 D N 1.554 121.929 120.400 -0.041 0.000 2.323 115 D HA 0.097 4.737 4.640 0.000 0.000 0.239 115 D C 1.133 177.419 176.300 -0.024 0.000 1.129 115 D CA 0.640 54.624 54.000 -0.027 0.000 0.865 115 D CB -0.917 39.872 40.800 -0.017 0.000 0.913 115 D HN 0.813 nan 8.370 nan 0.000 0.517 116 R N 0.643 121.123 120.500 -0.033 0.000 3.387 116 R HA -0.228 4.112 4.340 0.000 0.000 0.254 116 R C 1.371 177.675 176.300 0.006 0.000 1.006 116 R CA 1.310 57.399 56.100 -0.019 0.000 0.677 116 R CB -3.472 26.816 30.300 -0.020 0.000 1.063 116 R HN 0.652 nan 8.270 nan 0.000 0.453 117 S N -1.939 113.770 115.700 0.015 0.000 2.461 117 S HA 0.337 4.807 4.470 0.000 0.000 0.228 117 S C 2.129 176.783 174.600 0.090 0.000 1.005 117 S CA 1.009 59.233 58.200 0.039 0.000 0.942 117 S CB 0.307 63.528 63.200 0.034 0.000 0.776 117 S HN 2.483 nan 8.310 nan 0.000 0.514 118 G N 0.988 109.876 108.800 0.148 0.000 2.141 118 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 118 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 118 G C 0.168 175.289 174.900 0.368 0.000 0.982 118 G CA 0.446 45.693 45.100 0.245 0.000 0.662 118 G HN 1.491 nan 8.290 nan 0.000 0.527 119 T N -3.219 111.527 114.554 0.320 0.000 2.889 119 T HA 0.840 5.190 4.350 0.000 0.000 0.315 119 T C -0.426 174.358 174.700 0.140 0.000 1.291 119 T CA -0.059 62.233 62.100 0.319 0.000 1.028 119 T CB 2.646 71.626 68.868 0.187 0.000 1.235 119 T HN 1.770 nan 8.240 nan 0.000 0.491 120 V N -0.837 119.147 119.914 0.117 0.000 3.102 120 V HA 0.939 5.059 4.120 0.000 0.000 0.312 120 V C -1.039 175.064 176.094 0.015 0.000 1.135 120 V CA -1.172 61.103 62.300 -0.042 0.000 1.022 120 V CB 1.654 33.344 31.823 -0.221 0.000 1.056 120 V HN 1.217 nan 8.190 nan 0.000 0.436 121 D N 0.658 121.049 120.400 -0.016 0.000 2.385 121 D HA 0.594 5.234 4.640 0.000 0.000 0.254 121 D C -2.196 174.097 176.300 -0.013 0.000 1.053 121 D CA -2.258 51.742 54.000 0.000 0.000 0.992 121 D CB 1.312 42.110 40.800 -0.003 0.000 1.145 121 D HN 0.278 nan 8.370 nan 0.000 0.523 122 P HA -0.259 nan 4.420 nan 0.000 0.218 122 P C 1.296 178.571 177.300 -0.042 0.000 1.154 122 P CA 1.731 64.822 63.100 -0.015 0.000 0.872 122 P CB 0.137 31.832 31.700 -0.009 0.000 0.790 123 Q N -0.474 119.299 119.800 -0.045 0.000 2.123 123 Q HA -0.185 4.155 4.340 0.000 0.000 0.199 123 Q C 1.969 177.900 176.000 -0.114 0.000 0.966 123 Q CA 1.366 57.131 55.803 -0.064 0.000 0.845 123 Q CB -0.171 28.542 28.738 -0.042 0.000 0.907 123 Q HN 0.362 nan 8.270 nan 0.000 0.439 124 E N 0.204 120.338 120.200 -0.110 0.000 2.152 124 E HA -0.170 4.180 4.350 0.000 0.000 0.192 124 E C 1.947 178.387 176.600 -0.266 0.000 0.983 124 E CA 0.612 56.907 56.400 -0.175 0.000 0.818 124 E CB 0.010 29.653 29.700 -0.095 0.000 0.758 124 E HN 0.188 nan 8.360 nan 0.000 0.467 125 L N 1.273 122.407 121.223 -0.148 0.000 2.093 125 L HA -0.183 4.157 4.340 0.000 0.000 0.208 125 L C 2.277 179.073 176.870 -0.124 0.000 1.085 125 L CA 1.811 56.598 54.840 -0.087 0.000 0.755 125 L CB -0.361 41.700 42.059 0.004 0.000 0.904 125 L HN 0.036 nan 8.230 nan 0.000 0.435 126 Q N -0.818 118.894 119.800 -0.145 0.000 2.224 126 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 126 Q C 2.023 177.891 176.000 -0.219 0.000 0.970 126 Q CA 1.298 57.019 55.803 -0.137 0.000 0.865 126 Q CB 0.092 28.768 28.738 -0.103 0.000 0.922 126 Q HN 0.552 nan 8.270 nan 0.000 0.445 127 K N -0.190 119.959 120.400 -0.418 0.000 2.007 127 K HA -0.051 4.269 4.320 0.000 0.000 0.206 127 K C 2.121 178.260 176.600 -0.769 0.000 1.047 127 K CA 1.020 56.869 56.287 -0.731 0.000 0.937 127 K CB -0.160 31.529 32.500 -1.351 0.000 0.718 127 K HN 0.188 nan 8.250 nan 0.000 0.438 128 A N 1.307 123.679 122.820 -0.747 0.000 1.883 128 A HA -0.181 4.139 4.320 0.000 0.000 0.217 128 A C 2.063 179.649 177.584 0.003 0.000 1.186 128 A CA 1.468 53.429 52.037 -0.125 0.000 0.624 128 A CB -0.589 18.470 19.000 0.099 0.000 0.822 128 A HN 0.115 nan 8.150 nan 0.000 0.444 129 L N 0.343 121.564 121.223 -0.003 0.000 2.083 129 L HA -0.133 4.207 4.340 0.000 0.000 0.209 129 L C 2.944 179.884 176.870 0.118 0.000 1.083 129 L CA 2.456 57.345 54.840 0.081 0.000 0.752 129 L CB -1.067 40.983 42.059 -0.016 0.000 0.899 129 L HN 0.670 nan 8.230 nan 0.000 0.433 130 T N -4.484 110.074 114.554 0.005 0.000 2.770 130 T HA -0.164 4.186 4.350 0.000 0.000 0.263 130 T C 1.819 176.521 174.700 0.004 0.000 1.039 130 T CA 1.420 63.529 62.100 0.015 0.000 1.142 130 T CB -1.126 67.728 68.868 -0.023 0.000 0.868 130 T HN 0.431 nan 8.240 nan 0.000 0.435 131 T N -0.084 114.474 114.554 0.006 0.000 2.977 131 T HA 0.080 4.430 4.350 0.000 0.000 0.271 131 T C 1.840 176.483 174.700 -0.095 0.000 1.105 131 T CA 0.716 62.855 62.100 0.067 0.000 1.116 131 T CB -0.669 68.375 68.868 0.295 0.000 0.878 131 T HN 0.294 nan 8.240 nan 0.000 0.509 132 M N 0.379 119.840 119.600 -0.233 0.000 2.618 132 M HA 0.268 4.748 4.480 0.000 0.000 0.240 132 M C 1.875 178.069 176.300 -0.177 0.000 1.123 132 M CA 0.804 55.931 55.300 -0.289 0.000 1.060 132 M CB 0.111 32.633 32.600 -0.130 0.000 1.535 132 M HN 0.680 nan 8.290 nan 0.000 0.507 133 G N -0.162 108.561 108.800 -0.130 0.000 2.307 133 G HA2 -0.222 3.738 3.960 0.000 0.000 0.210 133 G HA3 -0.222 3.738 3.960 0.000 0.000 0.210 133 G C 0.027 174.812 174.900 -0.193 0.000 1.005 133 G CA -0.634 44.356 45.100 -0.184 0.000 0.634 133 G HN 0.311 nan 8.290 nan 0.000 0.496 134 F N 1.542 121.464 119.950 -0.048 0.000 2.506 134 F HA 0.614 5.141 4.527 -0.000 0.000 0.351 134 F C 1.440 177.209 175.800 -0.052 0.000 1.136 134 F CA 0.059 58.027 58.000 -0.053 0.000 1.298 134 F CB 0.663 39.620 39.000 -0.072 0.000 1.145 134 F HN -0.135 nan 8.300 nan 0.000 0.593 135 R N 3.500 124.097 120.500 0.162 0.000 2.881 135 R HA 0.302 4.642 4.340 0.000 0.000 0.331 135 R C -0.950 175.377 176.300 0.045 0.000 1.207 135 R CA -0.337 55.805 56.100 0.069 0.000 1.265 135 R CB -0.089 30.232 30.300 0.035 0.000 1.351 135 R HN 0.592 nan 8.270 nan 0.000 0.613 136 L N 1.084 122.330 121.223 0.039 0.000 2.452 136 L HA 0.188 4.528 4.340 0.000 0.000 0.267 136 L C 1.364 178.219 176.870 -0.025 0.000 1.188 136 L CA 0.007 54.836 54.840 -0.017 0.000 0.821 136 L CB 0.548 42.565 42.059 -0.071 0.000 1.102 136 L HN 0.246 nan 8.230 nan 0.000 0.470 137 S N 1.559 117.239 115.700 -0.032 0.000 2.645 137 S HA 0.296 4.766 4.470 0.000 0.000 0.266 137 S C -1.876 172.705 174.600 -0.032 0.000 1.258 137 S CA -1.119 57.064 58.200 -0.027 0.000 0.990 137 S CB 1.218 64.403 63.200 -0.024 0.000 0.967 137 S HN 0.402 nan 8.310 nan 0.000 0.556 138 P HA -0.143 nan 4.420 nan 0.000 0.216 138 P C 1.676 178.959 177.300 -0.028 0.000 1.150 138 P CA 1.349 64.433 63.100 -0.027 0.000 0.837 138 P CB -0.016 31.672 31.700 -0.021 0.000 0.786 139 Q N -0.438 119.346 119.800 -0.026 0.000 2.079 139 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 139 Q C 1.970 177.949 176.000 -0.035 0.000 0.974 139 Q CA 1.765 57.552 55.803 -0.027 0.000 0.840 139 Q CB -0.617 28.107 28.738 -0.023 0.000 0.898 139 Q HN 0.094 nan 8.270 nan 0.000 0.430 140 A N 0.132 122.926 122.820 -0.043 0.000 1.898 140 A HA -0.103 4.217 4.320 0.000 0.000 0.216 140 A C 2.192 179.739 177.584 -0.061 0.000 1.181 140 A CA 1.474 53.476 52.037 -0.057 0.000 0.620 140 A CB -0.661 18.297 19.000 -0.071 0.000 0.819 140 A HN 0.301 nan 8.150 nan 0.000 0.442 141 V N 0.956 120.836 119.914 -0.057 0.000 2.427 141 V HA -0.216 3.904 4.120 0.000 0.000 0.248 141 V C 2.370 178.445 176.094 -0.031 0.000 1.051 141 V CA 1.966 64.235 62.300 -0.052 0.000 1.048 141 V CB -0.912 30.881 31.823 -0.051 0.000 0.666 141 V HN 0.647 nan 8.190 nan 0.000 0.456 142 N N -0.037 118.646 118.700 -0.029 0.000 2.270 142 N HA -0.110 4.630 4.740 0.000 0.000 0.181 142 N C 2.009 177.506 175.510 -0.022 0.000 1.016 142 N CA 1.409 54.447 53.050 -0.020 0.000 0.870 142 N CB 0.169 38.644 38.487 -0.020 0.000 0.979 142 N HN 0.420 nan 8.380 nan 0.000 0.431 143 S N 1.039 116.720 115.700 -0.032 0.000 2.355 143 S HA 0.009 4.479 4.470 0.000 0.000 0.222 143 S C 2.089 176.663 174.600 -0.044 0.000 1.031 143 S CA 0.568 58.743 58.200 -0.042 0.000 0.993 143 S CB -0.029 63.142 63.200 -0.048 0.000 0.859 143 S HN 0.283 nan 8.310 nan 0.000 0.453 144 I N 1.772 122.327 120.570 -0.024 0.000 2.127 144 I HA -0.251 3.919 4.170 0.000 0.000 0.241 144 I C 2.757 178.930 176.117 0.093 0.000 1.075 144 I CA 1.239 62.559 61.300 0.034 0.000 1.334 144 I CB -0.614 37.403 38.000 0.028 0.000 1.040 144 I HN 0.265 nan 8.210 nan 0.000 0.405 145 A N 0.719 123.576 122.820 0.062 0.000 1.883 145 A HA -0.226 4.094 4.320 0.000 0.000 0.217 145 A C 2.298 179.915 177.584 0.055 0.000 1.186 145 A CA 1.663 53.746 52.037 0.077 0.000 0.624 145 A CB -0.446 18.579 19.000 0.042 0.000 0.822 145 A HN 0.230 nan 8.150 nan 0.000 0.444 146 K N -0.415 119.990 120.400 0.008 0.000 2.147 146 K HA -0.163 4.157 4.320 0.000 0.000 0.205 146 K C 2.099 178.672 176.600 -0.046 0.000 1.049 146 K CA 1.775 58.054 56.287 -0.013 0.000 0.936 146 K CB -0.299 32.185 32.500 -0.026 0.000 0.722 146 K HN 0.629 nan 8.250 nan 0.000 0.446 147 R N -0.406 120.029 120.500 -0.108 0.000 2.127 147 R HA -0.051 4.289 4.340 0.000 0.000 0.217 147 R C 1.147 177.271 176.300 -0.294 0.000 1.074 147 R CA 1.259 57.211 56.100 -0.248 0.000 0.991 147 R CB -0.413 29.644 30.300 -0.406 0.000 0.895 147 R HN 0.155 nan 8.270 nan 0.000 0.450 148 Y N 0.640 120.928 120.300 -0.019 0.000 2.625 148 Y HA 0.268 4.818 4.550 0.000 0.000 0.285 148 Y C 0.154 176.063 175.900 0.015 0.000 1.168 148 Y CA -0.366 57.728 58.100 -0.009 0.000 1.250 148 Y CB 0.712 39.162 38.460 -0.017 0.000 1.130 148 Y HN 0.085 nan 8.280 nan 0.000 0.526 149 S N -0.239 115.537 115.700 0.126 0.000 2.592 149 S HA 0.073 4.543 4.470 0.000 0.000 0.305 149 S C 1.046 175.692 174.600 0.077 0.000 1.118 149 S CA -0.426 57.834 58.200 0.099 0.000 1.075 149 S CB 0.431 63.670 63.200 0.064 0.000 1.107 149 S HN 0.378 nan 8.310 nan 0.000 0.503 150 T N 3.199 117.808 114.554 0.093 0.000 2.649 150 T HA -0.170 4.180 4.350 0.000 0.000 0.268 150 T C 1.045 175.779 174.700 0.058 0.000 1.036 150 T CA 1.943 64.089 62.100 0.076 0.000 1.157 150 T CB -0.449 68.471 68.868 0.086 0.000 0.861 150 T HN 0.651 nan 8.240 nan 0.000 0.445 151 N N -0.485 118.250 118.700 0.058 0.000 2.471 151 N HA 0.304 5.044 4.740 0.000 0.000 0.264 151 N C 0.522 176.057 175.510 0.040 0.000 1.493 151 N CA 0.713 53.790 53.050 0.044 0.000 0.932 151 N CB 0.383 38.895 38.487 0.042 0.000 1.405 151 N HN 0.439 nan 8.380 nan 0.000 0.505 152 G N -1.466 107.360 108.800 0.043 0.000 2.255 152 G HA2 0.159 4.119 3.960 0.000 0.000 0.196 152 G HA3 0.159 4.119 3.960 0.000 0.000 0.196 152 G C 0.082 175.009 174.900 0.044 0.000 0.998 152 G CA 0.221 45.343 45.100 0.037 0.000 0.656 152 G HN 0.655 nan 8.290 nan 0.000 0.490 153 K N -0.455 119.981 120.400 0.061 0.000 2.512 153 K HA 0.883 5.203 4.320 0.000 0.000 0.263 153 K C -1.060 175.604 176.600 0.107 0.000 0.966 153 K CA -0.387 55.944 56.287 0.074 0.000 0.851 153 K CB 1.411 33.953 32.500 0.069 0.000 1.395 153 K HN 0.690 nan 8.250 nan 0.000 0.440 154 I N 1.993 122.645 120.570 0.136 0.000 2.359 154 I HA 0.371 4.541 4.170 0.000 0.000 0.294 154 I C 1.215 177.472 176.117 0.233 0.000 0.987 154 I CA -0.427 60.978 61.300 0.175 0.000 1.225 154 I CB 1.780 39.893 38.000 0.188 0.000 1.366 154 I HN 0.792 nan 8.210 nan 0.000 0.466 155 T N 1.712 116.382 114.554 0.194 0.000 2.813 155 T HA 0.125 4.475 4.350 0.000 0.000 0.297 155 T C 0.975 175.783 174.700 0.179 0.000 1.036 155 T CA -0.167 62.057 62.100 0.207 0.000 1.044 155 T CB 0.456 69.413 68.868 0.149 0.000 0.993 155 T HN 0.461 nan 8.240 nan 0.000 0.535 156 F N 1.057 120.958 119.950 -0.082 0.000 2.171 156 F HA -0.032 4.495 4.527 0.000 0.000 0.300 156 F C 1.996 177.761 175.800 -0.057 0.000 1.090 156 F CA 1.847 59.578 58.000 -0.448 0.000 1.293 156 F CB -0.710 37.972 39.000 -0.529 0.000 1.013 156 F HN 0.821 nan 8.300 nan 0.000 0.486 157 D N 0.039 120.439 120.400 -0.002 0.000 2.104 157 D HA -0.214 4.426 4.640 0.000 0.000 0.194 157 D C 1.733 177.961 176.300 -0.121 0.000 0.994 157 D CA 1.980 56.026 54.000 0.077 0.000 0.830 157 D CB -0.375 40.526 40.800 0.169 0.000 0.959 157 D HN 0.258 nan 8.370 nan 0.000 0.452 158 D N -1.317 119.014 120.400 -0.116 0.000 2.183 158 D HA -0.138 4.502 4.640 0.000 0.000 0.203 158 D C 1.685 177.674 176.300 -0.518 0.000 0.969 158 D CA 0.509 54.331 54.000 -0.297 0.000 0.842 158 D CB -0.461 40.281 40.800 -0.096 0.000 0.957 158 D HN 0.383 nan 8.370 nan 0.000 0.484 159 Y N 1.362 121.410 120.300 -0.419 0.000 2.224 159 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 159 Y C 1.919 177.489 175.900 -0.549 0.000 1.146 159 Y CA 1.165 59.027 58.100 -0.396 0.000 1.182 159 Y CB -0.145 38.189 38.460 -0.211 0.000 0.983 159 Y HN -0.148 nan 8.280 nan 0.000 0.524 160 I N 0.676 120.801 120.570 -0.742 0.000 2.163 160 I HA -0.234 3.936 4.170 0.000 0.000 0.240 160 I C 2.745 178.421 176.117 -0.735 0.000 1.081 160 I CA 1.470 62.278 61.300 -0.819 0.000 1.353 160 I CB -1.970 35.584 38.000 -0.743 0.000 1.054 160 I HN 0.351 nan 8.210 nan 0.000 0.407 161 A N 0.281 122.746 122.820 -0.591 0.000 1.917 161 A HA -0.332 3.988 4.320 0.000 0.000 0.219 161 A C 2.672 179.936 177.584 -0.533 0.000 1.182 161 A CA 2.205 53.963 52.037 -0.466 0.000 0.633 161 A CB -1.429 17.359 19.000 -0.352 0.000 0.819 161 A HN 0.628 nan 8.150 nan 0.000 0.448 162 C N -1.200 117.632 119.300 -0.781 0.000 2.429 162 C HA -0.134 4.326 4.460 0.000 0.000 0.277 162 C C 2.823 177.428 174.990 -0.641 0.000 1.262 162 C CA 1.151 59.768 59.018 -0.669 0.000 1.733 162 C CB -1.876 25.419 27.740 -0.741 0.000 2.010 162 C HN 0.674 nan 8.230 nan 0.000 0.483 163 C N 0.571 119.309 119.300 -0.937 0.000 2.429 163 C HA -0.047 4.413 4.460 0.000 0.000 0.277 163 C C 2.735 177.165 174.990 -0.933 0.000 1.262 163 C CA 1.486 59.774 59.018 -1.216 0.000 1.733 163 C CB -1.250 25.197 27.740 -2.156 0.000 2.010 163 C HN 0.608 nan 8.230 nan 0.000 0.483 164 V N 1.209 120.708 119.914 -0.691 0.000 2.358 164 V HA -0.209 3.911 4.120 0.000 0.000 0.246 164 V C 2.458 178.461 176.094 -0.152 0.000 1.047 164 V CA 1.736 63.888 62.300 -0.246 0.000 1.035 164 V CB -0.619 31.126 31.823 -0.130 0.000 0.658 164 V HN 0.559 nan 8.190 nan 0.000 0.452 165 K N -0.363 119.923 120.400 -0.190 0.000 2.057 165 K HA -0.112 4.208 4.320 0.000 0.000 0.206 165 K C 2.138 178.672 176.600 -0.110 0.000 1.050 165 K CA 1.029 57.249 56.287 -0.112 0.000 0.935 165 K CB -0.426 32.025 32.500 -0.082 0.000 0.715 165 K HN 0.226 nan 8.250 nan 0.000 0.439 166 L N 1.787 122.890 121.223 -0.199 0.000 2.042 166 L HA -0.168 4.172 4.340 0.000 0.000 0.210 166 L C 2.552 179.421 176.870 -0.001 0.000 1.076 166 L CA 1.598 56.315 54.840 -0.205 0.000 0.749 166 L CB -0.543 41.225 42.059 -0.485 0.000 0.893 166 L HN 0.115 nan 8.230 nan 0.000 0.432 167 R N -0.952 119.568 120.500 0.033 0.000 2.075 167 R HA -0.121 4.219 4.340 0.000 0.000 0.232 167 R C 2.162 178.529 176.300 0.112 0.000 1.126 167 R CA 1.366 57.559 56.100 0.153 0.000 0.963 167 R CB -0.279 30.149 30.300 0.214 0.000 0.858 167 R HN 0.357 nan 8.270 nan 0.000 0.435 168 A N 1.080 123.937 122.820 0.062 0.000 1.873 168 A HA -0.097 4.223 4.320 0.000 0.000 0.215 168 A C 2.199 179.823 177.584 0.067 0.000 1.186 168 A CA 1.233 53.303 52.037 0.054 0.000 0.616 168 A CB -0.580 18.433 19.000 0.022 0.000 0.823 168 A HN 0.354 nan 8.150 nan 0.000 0.442 169 L N -0.714 120.540 121.223 0.051 0.000 2.093 169 L HA -0.137 4.203 4.340 0.000 0.000 0.208 169 L C 2.675 179.637 176.870 0.154 0.000 1.085 169 L CA 1.647 56.534 54.840 0.078 0.000 0.755 169 L CB -0.660 41.414 42.059 0.025 0.000 0.904 169 L HN 0.333 nan 8.230 nan 0.000 0.435 170 T N -1.323 113.323 114.554 0.152 0.000 2.904 170 T HA -0.131 4.219 4.350 0.000 0.000 0.267 170 T C 1.409 176.235 174.700 0.212 0.000 1.059 170 T CA 1.059 63.283 62.100 0.208 0.000 1.137 170 T CB -0.146 68.877 68.868 0.258 0.000 0.879 170 T HN 0.282 nan 8.240 nan 0.000 0.467 171 D N 1.072 121.567 120.400 0.158 0.000 2.117 171 D HA -0.011 4.629 4.640 0.000 0.000 0.198 171 D C 2.406 178.783 176.300 0.129 0.000 0.982 171 D CA 0.863 54.938 54.000 0.124 0.000 0.828 171 D CB -0.248 40.607 40.800 0.091 0.000 0.967 171 D HN 0.235 nan 8.370 nan 0.000 0.464 172 S N 0.052 115.841 115.700 0.149 0.000 2.383 172 S HA -0.116 4.354 4.470 0.000 0.000 0.227 172 S C 1.666 176.381 174.600 0.191 0.000 1.026 172 S CA 0.421 58.714 58.200 0.154 0.000 0.981 172 S CB -0.246 63.056 63.200 0.170 0.000 0.818 172 S HN 0.258 nan 8.310 nan 0.000 0.472 173 F N 2.490 122.519 119.950 0.132 0.000 2.060 173 F HA -0.061 4.466 4.527 0.000 0.000 0.295 173 F C 2.381 178.206 175.800 0.042 0.000 1.120 173 F CA 1.380 59.457 58.000 0.128 0.000 1.205 173 F CB -0.230 38.863 39.000 0.154 0.000 0.986 173 F HN -0.023 nan 8.300 nan 0.000 0.470 174 R N -0.013 120.643 120.500 0.261 0.000 2.103 174 R HA -0.211 4.129 4.340 0.000 0.000 0.242 174 R C 2.457 178.741 176.300 -0.027 0.000 1.142 174 R CA 1.522 57.694 56.100 0.121 0.000 0.960 174 R CB -0.625 29.762 30.300 0.145 0.000 0.858 174 R HN 0.242 nan 8.270 nan 0.000 0.439 175 R N 1.159 121.653 120.500 -0.011 0.000 2.154 175 R HA -0.159 4.181 4.340 0.000 0.000 0.248 175 R C 1.561 177.795 176.300 -0.111 0.000 1.155 175 R CA 1.652 57.729 56.100 -0.039 0.000 0.979 175 R CB -0.016 30.279 30.300 -0.009 0.000 0.869 175 R HN 0.256 nan 8.270 nan 0.000 0.452 176 R N -0.497 119.877 120.500 -0.210 0.000 2.334 176 R HA 0.034 4.374 4.340 0.000 0.000 0.216 176 R C 0.108 176.190 176.300 -0.364 0.000 0.905 176 R CA -0.135 55.777 56.100 -0.315 0.000 1.064 176 R CB 0.206 30.215 30.300 -0.485 0.000 1.046 176 R HN -0.007 nan 8.270 nan 0.000 0.508 177 D N 1.286 121.483 120.400 -0.338 0.000 2.600 177 D HA 0.003 4.643 4.640 0.000 0.000 0.226 177 D C 0.475 176.684 176.300 -0.151 0.000 1.119 177 D CA 0.355 54.187 54.000 -0.280 0.000 1.051 177 D CB 0.482 41.169 40.800 -0.188 0.000 1.106 177 D HN 0.015 nan 8.370 nan 0.000 0.491 178 T N 0.831 115.293 114.554 -0.153 0.000 2.665 178 T HA -0.194 4.156 4.350 0.000 0.000 0.268 178 T C 1.687 176.347 174.700 -0.066 0.000 1.035 178 T CA 1.629 63.670 62.100 -0.099 0.000 1.151 178 T CB 0.043 68.852 68.868 -0.099 0.000 0.862 178 T HN 0.464 nan 8.240 nan 0.000 0.438 179 A N 0.230 123.012 122.820 -0.063 0.000 2.208 179 A HA 0.083 4.403 4.320 0.000 0.000 0.209 179 A C 0.996 178.569 177.584 -0.019 0.000 1.161 179 A CA 0.290 52.306 52.037 -0.035 0.000 0.782 179 A CB -0.121 18.862 19.000 -0.028 0.000 0.816 179 A HN 0.378 nan 8.150 nan 0.000 0.477 180 Q N -1.084 118.703 119.800 -0.021 0.000 2.481 180 Q HA -0.211 4.129 4.340 0.000 0.000 0.272 180 Q C 0.120 176.137 176.000 0.027 0.000 1.157 180 Q CA 1.209 57.015 55.803 0.004 0.000 0.935 180 Q CB -1.718 27.022 28.738 0.003 0.000 1.338 180 Q HN 0.798 nan 8.270 nan 0.000 0.494 181 Q N -1.134 118.686 119.800 0.033 0.000 2.282 181 Q HA 0.274 4.614 4.340 0.000 0.000 0.206 181 Q C 1.335 177.391 176.000 0.093 0.000 0.878 181 Q CA 0.774 56.607 55.803 0.050 0.000 0.944 181 Q CB 0.995 29.754 28.738 0.035 0.000 1.100 181 Q HN 0.600 nan 8.270 nan 0.000 0.509 182 G N 0.481 109.370 108.800 0.149 0.000 2.159 182 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 182 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 182 G C 0.059 175.201 174.900 0.402 0.000 0.977 182 G CA 0.328 45.593 45.100 0.274 0.000 0.652 182 G HN 0.205 nan 8.290 nan 0.000 0.531 183 V N 0.430 120.494 119.914 0.251 0.000 2.540 183 V HA 0.706 4.826 4.120 0.000 0.000 0.302 183 V C 0.169 176.273 176.094 0.016 0.000 1.035 183 V CA -0.904 61.535 62.300 0.231 0.000 0.873 183 V CB 2.048 33.943 31.823 0.119 0.000 0.992 183 V HN 0.252 nan 8.190 nan 0.000 0.428 184 V N 3.528 123.412 119.914 -0.050 0.000 2.513 184 V HA 0.398 4.518 4.120 0.000 0.000 0.299 184 V C -0.027 175.956 176.094 -0.186 0.000 1.035 184 V CA -0.801 61.284 62.300 -0.358 0.000 0.889 184 V CB 1.981 33.266 31.823 -0.896 0.000 0.988 184 V HN 0.940 nan 8.190 nan 0.000 0.440 185 N N 3.232 121.798 118.700 -0.224 0.000 2.406 185 N HA 0.333 5.073 4.740 0.000 0.000 0.251 185 N C -1.334 174.094 175.510 -0.136 0.000 1.069 185 N CA -0.056 52.933 53.050 -0.102 0.000 0.947 185 N CB 0.236 38.674 38.487 -0.082 0.000 1.111 185 N HN 0.439 nan 8.380 nan 0.000 0.497 186 F N 4.367 124.324 119.950 0.012 0.000 2.361 186 F HA 0.445 4.972 4.527 -0.000 0.000 0.364 186 F C -1.711 174.124 175.800 0.058 0.000 1.117 186 F CA -2.098 55.932 58.000 0.051 0.000 1.071 186 F CB 1.244 40.307 39.000 0.104 0.000 1.188 186 F HN 0.436 nan 8.300 nan 0.000 0.464 187 P HA 0.080 nan 4.420 nan 0.000 0.275 187 P C 0.549 178.017 177.300 0.280 0.000 1.228 187 P CA -0.186 63.047 63.100 0.222 0.000 0.786 187 P CB 0.648 32.441 31.700 0.157 0.000 0.927 188 Y N 2.170 122.546 120.300 0.128 0.000 2.081 188 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 188 Y C 2.087 178.092 175.900 0.174 0.000 1.163 188 Y CA 2.338 60.520 58.100 0.137 0.000 1.135 188 Y CB -0.464 38.040 38.460 0.074 0.000 0.970 188 Y HN 0.418 nan 8.280 nan 0.000 0.498 189 D N -0.402 120.034 120.400 0.060 0.000 2.123 189 D HA -0.235 4.405 4.640 0.000 0.000 0.196 189 D C 1.799 178.064 176.300 -0.059 0.000 0.992 189 D CA 1.834 55.800 54.000 -0.057 0.000 0.833 189 D CB -0.385 40.460 40.800 0.074 0.000 0.954 189 D HN 0.533 nan 8.370 nan 0.000 0.455 190 D N -1.387 119.056 120.400 0.071 0.000 2.117 190 D HA -0.179 4.461 4.640 0.000 0.000 0.198 190 D C 1.783 178.167 176.300 0.141 0.000 0.982 190 D CA 0.656 54.738 54.000 0.137 0.000 0.828 190 D CB -0.363 40.577 40.800 0.232 0.000 0.967 190 D HN 0.280 nan 8.370 nan 0.000 0.464 191 F N 0.697 120.615 119.950 -0.053 0.000 2.126 191 F HA -0.135 4.392 4.527 0.000 0.000 0.299 191 F C 1.919 177.500 175.800 -0.365 0.000 1.096 191 F CA 1.093 58.836 58.000 -0.428 0.000 1.255 191 F CB -0.145 38.582 39.000 -0.456 0.000 0.997 191 F HN -0.023 nan 8.300 nan 0.000 0.479 192 I N 0.554 120.881 120.570 -0.405 0.000 2.163 192 I HA -0.269 3.901 4.170 0.000 0.000 0.240 192 I C 2.358 178.277 176.117 -0.330 0.000 1.081 192 I CA 1.425 62.447 61.300 -0.463 0.000 1.353 192 I CB -1.530 36.185 38.000 -0.474 0.000 1.054 192 I HN 0.314 nan 8.210 nan 0.000 0.407 193 Q N -0.518 119.156 119.800 -0.211 0.000 2.124 193 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 193 Q C 2.540 178.459 176.000 -0.135 0.000 0.977 193 Q CA 1.885 57.608 55.803 -0.132 0.000 0.850 193 Q CB -0.393 28.306 28.738 -0.065 0.000 0.901 193 Q HN 0.597 nan 8.270 nan 0.000 0.429 194 C N -0.092 119.118 119.300 -0.150 0.000 2.432 194 C HA -0.094 4.366 4.460 0.000 0.000 0.277 194 C C 2.542 177.413 174.990 -0.198 0.000 1.249 194 C CA 0.862 59.810 59.018 -0.117 0.000 1.725 194 C CB -0.706 27.012 27.740 -0.036 0.000 2.028 194 C HN 0.341 nan 8.230 nan 0.000 0.477 195 V N 1.070 120.759 119.914 -0.375 0.000 2.649 195 V HA -0.078 4.042 4.120 0.000 0.000 0.248 195 V C 2.471 178.423 176.094 -0.238 0.000 1.054 195 V CA 1.387 63.474 62.300 -0.356 0.000 1.073 195 V CB -0.627 30.842 31.823 -0.590 0.000 0.699 195 V HN 0.458 nan 8.190 nan 0.000 0.463 196 M N 1.122 120.586 119.600 -0.227 0.000 2.476 196 M HA -0.041 4.439 4.480 0.000 0.000 0.262 196 M C 2.313 178.552 176.300 -0.102 0.000 1.079 196 M CA 1.560 56.771 55.300 -0.148 0.000 1.104 196 M CB -1.203 31.317 32.600 -0.134 0.000 1.409 196 M HN 0.628 nan 8.290 nan 0.000 0.467 197 S N -0.939 114.703 115.700 -0.097 0.000 2.470 197 S HA 0.074 4.544 4.470 0.000 0.000 0.225 197 S C 1.085 175.656 174.600 -0.049 0.000 1.006 197 S CA -0.251 57.913 58.200 -0.060 0.000 0.934 197 S CB -0.611 62.562 63.200 -0.045 0.000 0.778 197 S HN 0.170 nan 8.310 nan 0.000 0.517 198 V N 0.000 119.877 119.914 -0.061 0.000 2.409 198 V HA 0.000 4.120 4.120 0.000 0.000 0.244 198 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 198 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556