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 1x71_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FKITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 T N 2.495 117.056 114.554 0.011 0.000 2.855 4 T HA 0.751 5.101 4.350 0.000 0.000 0.281 4 T C -0.638 174.071 174.700 0.014 0.000 1.007 4 T CA -0.318 61.788 62.100 0.010 0.000 1.009 4 T CB 1.639 70.511 68.868 0.007 0.000 0.983 4 T HN 0.291 nan 8.240 nan 0.000 0.455 5 S N 1.772 117.478 115.700 0.011 0.000 2.536 5 S HA 0.635 5.105 4.470 0.000 0.000 0.287 5 S C -1.422 173.178 174.600 -0.000 0.000 1.101 5 S CA -0.987 57.222 58.200 0.015 0.000 0.950 5 S CB 1.646 64.859 63.200 0.021 0.000 1.056 5 S HN 0.681 nan 8.310 nan 0.000 0.481 6 D N 1.375 121.778 120.400 0.005 0.000 2.629 6 D HA 0.684 5.324 4.640 0.000 0.000 0.250 6 D C -1.121 175.174 176.300 -0.010 0.000 1.126 6 D CA -0.264 53.733 54.000 -0.005 0.000 0.852 6 D CB 1.276 42.080 40.800 0.005 0.000 1.335 6 D HN 0.245 nan 8.370 nan 0.000 0.518 7 L N 1.992 123.194 121.223 -0.035 0.000 2.422 7 L HA 0.527 4.867 4.340 0.000 0.000 0.264 7 L C -0.395 176.453 176.870 -0.038 0.000 0.984 7 L CA -1.046 53.765 54.840 -0.048 0.000 0.819 7 L CB 2.111 44.107 42.059 -0.105 0.000 1.330 7 L HN 0.254 nan 8.230 nan 0.000 0.410 8 I N 3.521 124.062 120.570 -0.047 0.000 2.683 8 I HA 0.069 4.239 4.170 0.000 0.000 0.286 8 I C -1.906 174.285 176.117 0.125 0.000 1.175 8 I CA -1.261 60.042 61.300 0.005 0.000 1.429 8 I CB 0.464 38.440 38.000 -0.040 0.000 1.371 8 I HN 0.285 nan 8.210 nan 0.000 0.569 9 P HA 0.085 nan 4.420 nan 0.000 0.268 9 P C -0.630 176.632 177.300 -0.063 0.000 1.205 9 P CA -0.358 62.750 63.100 0.014 0.000 0.771 9 P CB 0.554 32.225 31.700 -0.048 0.000 0.858 10 A N 5.069 127.803 122.820 -0.142 0.000 2.498 10 A HA 0.328 4.648 4.320 0.000 0.000 0.239 10 A C -1.721 175.549 177.584 -0.524 0.000 1.068 10 A CA -0.746 50.970 52.037 -0.535 0.000 0.766 10 A CB -1.160 17.749 19.000 -0.152 0.000 1.003 10 A HN 0.461 nan 8.150 nan 0.000 0.497 11 P HA 0.305 nan 4.420 nan 0.000 0.276 11 P C -2.736 174.396 177.300 -0.280 0.000 1.252 11 P CA -1.323 61.525 63.100 -0.420 0.000 0.802 11 P CB -0.057 31.368 31.700 -0.458 0.000 1.035 12 P HA 0.108 nan 4.420 nan 0.000 0.275 12 P C 0.999 178.171 177.300 -0.213 0.000 1.227 12 P CA -0.352 62.647 63.100 -0.169 0.000 0.781 12 P CB 0.623 32.243 31.700 -0.133 0.000 0.906 13 L N 2.736 123.847 121.223 -0.188 0.000 2.261 13 L HA -0.183 4.157 4.340 0.000 0.000 0.216 13 L C 2.486 179.225 176.870 -0.217 0.000 1.114 13 L CA 2.123 56.822 54.840 -0.235 0.000 0.777 13 L CB -1.691 40.276 42.059 -0.155 0.000 0.910 13 L HN 0.486 nan 8.230 nan 0.000 0.440 14 S N -1.711 113.894 115.700 -0.160 0.000 2.507 14 S HA -0.147 4.323 4.470 0.000 0.000 0.235 14 S C 1.689 176.210 174.600 -0.132 0.000 0.988 14 S CA 0.664 58.789 58.200 -0.126 0.000 0.944 14 S CB -0.332 62.810 63.200 -0.097 0.000 0.762 14 S HN 0.464 nan 8.310 nan 0.000 0.526 15 K N 0.771 121.066 120.400 -0.175 0.000 2.387 15 K HA 0.277 4.598 4.320 0.000 0.000 0.198 15 K C -0.784 175.730 176.600 -0.143 0.000 1.022 15 K CA -0.018 56.179 56.287 -0.151 0.000 1.128 15 K CB 0.760 33.152 32.500 -0.180 0.000 0.853 15 K HN 0.235 nan 8.250 nan 0.000 0.523 16 V N 3.500 123.282 119.914 -0.220 0.000 2.304 16 V HA 0.210 4.330 4.120 0.000 0.000 0.278 16 V C -2.398 173.604 176.094 -0.153 0.000 1.018 16 V CA -2.143 60.023 62.300 -0.223 0.000 0.814 16 V CB 0.967 32.371 31.823 -0.698 0.000 1.021 16 V HN 0.032 nan 8.190 nan 0.000 0.440 17 P HA 0.240 nan 4.420 nan 0.000 0.270 17 P C -0.759 176.462 177.300 -0.133 0.000 1.223 17 P CA -0.361 62.675 63.100 -0.106 0.000 0.785 17 P CB 0.720 32.352 31.700 -0.113 0.000 0.923 18 L N 1.608 122.762 121.223 -0.114 0.000 2.329 18 L HA 0.433 4.773 4.340 0.000 0.000 0.279 18 L C -0.301 176.521 176.870 -0.079 0.000 1.014 18 L CA -0.918 53.852 54.840 -0.116 0.000 0.814 18 L CB 1.549 43.543 42.059 -0.108 0.000 1.257 18 L HN 0.174 nan 8.230 nan 0.000 0.424 19 Q N 3.269 123.028 119.800 -0.070 0.000 2.255 19 Q HA 0.148 4.488 4.340 0.000 0.000 0.280 19 Q C -0.793 175.252 176.000 0.075 0.000 1.068 19 Q CA 0.330 56.139 55.803 0.010 0.000 0.911 19 Q CB 0.444 29.224 28.738 0.072 0.000 1.157 19 Q HN 0.552 nan 8.270 nan 0.000 0.380 20 Q N 3.346 123.185 119.800 0.064 0.000 2.392 20 Q HA 0.087 4.427 4.340 0.000 0.000 0.262 20 Q C -0.143 175.939 176.000 0.138 0.000 1.003 20 Q CA 0.389 56.239 55.803 0.078 0.000 0.888 20 Q CB 0.412 29.179 28.738 0.048 0.000 1.260 20 Q HN 0.859 nan 8.270 nan 0.000 0.435 21 N N 0.892 119.669 118.700 0.127 0.000 2.714 21 N HA -0.257 4.483 4.740 0.000 0.000 0.253 21 N C -0.669 174.977 175.510 0.226 0.000 1.024 21 N CA 0.451 53.586 53.050 0.141 0.000 0.726 21 N CB -1.725 36.826 38.487 0.108 0.000 0.908 21 N HN 0.530 nan 8.380 nan 0.000 0.542 22 F N 1.435 121.455 119.950 0.117 0.000 2.578 22 F HA -0.011 4.516 4.527 0.000 0.000 0.381 22 F C 0.860 176.774 175.800 0.190 0.000 1.069 22 F CA 0.194 58.312 58.000 0.197 0.000 1.231 22 F CB 0.566 39.641 39.000 0.124 0.000 1.086 22 F HN 0.025 nan 8.300 nan 0.000 0.564 23 Q N 6.324 125.778 119.800 -0.577 0.000 2.465 23 Q HA 0.062 4.402 4.340 0.000 0.000 0.237 23 Q C 0.871 176.458 176.000 -0.689 0.000 1.051 23 Q CA -0.301 55.162 55.803 -0.566 0.000 0.874 23 Q CB 0.878 29.237 28.738 -0.630 0.000 1.207 23 Q HN 0.817 nan 8.270 nan 0.000 0.508 24 D N 2.491 122.706 120.400 -0.307 0.000 2.133 24 D HA -0.264 4.376 4.640 0.000 0.000 0.195 24 D C 0.993 177.414 176.300 0.201 0.000 0.997 24 D CA 1.706 55.792 54.000 0.144 0.000 0.840 24 D CB -0.096 40.917 40.800 0.355 0.000 0.947 24 D HN 0.432 nan 8.370 nan 0.000 0.452 25 N N 0.671 119.392 118.700 0.035 0.000 2.188 25 N HA -0.209 4.531 4.740 0.000 0.000 0.184 25 N C 2.124 177.650 175.510 0.027 0.000 1.018 25 N CA 2.493 55.574 53.050 0.051 0.000 0.858 25 N CB -1.254 37.224 38.487 -0.014 0.000 0.989 25 N HN 0.548 nan 8.380 nan 0.000 0.426 26 Q N 0.228 119.955 119.800 -0.122 0.000 2.378 26 Q HA 0.102 4.442 4.340 0.000 0.000 0.205 26 Q C 1.657 177.736 176.000 0.133 0.000 0.954 26 Q CA 0.629 56.332 55.803 -0.167 0.000 0.901 26 Q CB -1.185 27.187 28.738 -0.610 0.000 0.981 26 Q HN 0.569 nan 8.270 nan 0.000 0.483 27 F N 0.882 120.920 119.950 0.146 0.000 2.710 27 F HA 0.165 4.692 4.527 0.000 0.000 0.298 27 F C 1.175 177.159 175.800 0.308 0.000 1.137 27 F CA -0.027 58.224 58.000 0.418 0.000 1.444 27 F CB 0.452 39.731 39.000 0.465 0.000 1.111 27 F HN 0.283 nan 8.300 nan 0.000 0.580 28 Q N 0.506 120.466 119.800 0.267 0.000 2.540 28 Q HA 0.363 4.703 4.340 0.000 0.000 0.256 28 Q C 0.664 176.606 176.000 -0.098 0.000 1.084 28 Q CA 0.922 56.833 55.803 0.180 0.000 0.956 28 Q CB 0.309 29.164 28.738 0.195 0.000 1.303 28 Q HN 0.470 nan 8.270 nan 0.000 0.509 29 G N 0.789 109.550 108.800 -0.065 0.000 2.526 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.250 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.250 29 G C -1.202 173.516 174.900 -0.303 0.000 1.289 29 G CA -0.571 44.401 45.100 -0.213 0.000 0.947 29 G HN 0.545 nan 8.290 nan 0.000 0.517 30 K N -0.438 119.719 120.400 -0.405 0.000 2.205 30 K HA 0.517 4.837 4.320 0.000 0.000 0.279 30 K C -1.083 175.148 176.600 -0.615 0.000 1.027 30 K CA -0.569 55.466 56.287 -0.420 0.000 0.932 30 K CB 0.641 32.901 32.500 -0.400 0.000 1.032 30 K HN 0.451 nan 8.250 nan 0.000 0.466 31 W N 3.330 124.336 121.300 -0.490 0.000 2.739 31 W HA 0.302 4.962 4.660 0.000 0.000 0.331 31 W C -0.939 175.284 176.519 -0.493 0.000 1.049 31 W CA -0.798 56.232 57.345 -0.526 0.000 1.234 31 W CB 1.073 29.990 29.460 -0.905 0.000 1.404 31 W HN 0.458 nan 8.180 nan 0.000 0.477 32 Y N 1.483 121.834 120.300 0.084 0.000 2.320 32 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 32 Y C 0.488 176.419 175.900 0.052 0.000 1.190 32 Y CA -0.866 57.245 58.100 0.017 0.000 1.215 32 Y CB 0.819 39.295 38.460 0.027 0.000 1.221 32 Y HN -0.019 nan 8.280 nan 0.000 0.486 33 V N 4.853 124.792 119.914 0.042 0.000 2.338 33 V HA -0.004 4.117 4.120 0.000 0.000 0.255 33 V C 0.784 176.880 176.094 0.004 0.000 1.082 33 V CA -0.042 62.242 62.300 -0.028 0.000 0.951 33 V CB 0.268 31.776 31.823 -0.525 0.000 1.102 33 V HN 0.848 nan 8.190 nan 0.000 0.489 34 V N 2.940 122.893 119.914 0.065 0.000 3.354 34 V HA 0.496 4.616 4.120 0.000 0.000 0.258 34 V C 0.824 176.963 176.094 0.074 0.000 1.159 34 V CA 1.173 63.528 62.300 0.091 0.000 1.125 34 V CB 0.106 32.007 31.823 0.130 0.000 0.774 34 V HN 0.708 nan 8.190 nan 0.000 0.464 35 G N 0.315 109.001 108.800 -0.190 0.000 2.638 35 G HA2 0.648 4.608 3.960 0.000 0.000 0.302 35 G HA3 0.648 4.608 3.960 0.000 0.000 0.302 35 G C -2.090 172.599 174.900 -0.351 0.000 1.365 35 G CA -0.596 44.200 45.100 -0.508 0.000 0.987 35 G HN 0.376 nan 8.290 nan 0.000 0.495 36 L N 1.318 122.511 121.223 -0.051 0.000 2.470 36 L HA 0.892 5.232 4.340 0.000 0.000 0.268 36 L C -0.412 176.572 176.870 0.189 0.000 0.964 36 L CA -0.456 54.465 54.840 0.134 0.000 0.839 36 L CB 1.817 43.921 42.059 0.074 0.000 1.276 36 L HN 1.089 nan 8.230 nan 0.000 0.403 37 A N 2.772 125.720 122.820 0.214 0.000 2.539 37 A HA 1.042 5.362 4.320 0.000 0.000 0.296 37 A C -0.487 177.057 177.584 -0.067 0.000 1.073 37 A CA 0.025 52.066 52.037 0.007 0.000 0.700 37 A CB 1.805 20.700 19.000 -0.175 0.000 1.296 37 A HN 1.427 nan 8.150 nan 0.000 0.405 38 G N 0.093 108.790 108.800 -0.172 0.000 2.338 38 G HA2 0.419 4.379 3.960 0.000 0.000 0.295 38 G HA3 0.419 4.379 3.960 0.000 0.000 0.295 38 G C -0.130 174.527 174.900 -0.405 0.000 1.461 38 G CA 0.094 44.931 45.100 -0.439 0.000 0.817 38 G HN 1.245 nan 8.290 nan 0.000 0.556 39 N N -0.750 117.522 118.700 -0.713 0.000 2.512 39 N HA 0.177 4.917 4.740 0.000 0.000 0.183 39 N C 1.454 176.964 175.510 -0.000 0.000 1.073 39 N CA 1.541 54.366 53.050 -0.374 0.000 0.911 39 N CB 0.199 38.495 38.487 -0.317 0.000 0.964 39 N HN 0.913 nan 8.380 nan 0.000 0.447 40 A N -0.173 122.672 122.820 0.042 0.000 2.470 40 A HA 0.358 4.678 4.320 0.000 0.000 0.251 40 A C 0.082 177.686 177.584 0.033 0.000 1.245 40 A CA -0.409 51.695 52.037 0.112 0.000 0.932 40 A CB 0.163 19.236 19.000 0.122 0.000 1.037 40 A HN 0.118 nan 8.150 nan 0.000 0.522 41 I N 1.327 121.914 120.570 0.029 0.000 2.342 41 I HA 0.372 4.542 4.170 0.000 0.000 0.291 41 I C -0.363 175.656 176.117 -0.164 0.000 1.010 41 I CA -0.347 60.927 61.300 -0.044 0.000 1.308 41 I CB 0.839 38.817 38.000 -0.037 0.000 1.400 41 I HN 0.111 nan 8.210 nan 0.000 0.488 42 L N 5.950 127.067 121.223 -0.176 0.000 2.385 42 L HA 0.456 4.796 4.340 0.000 0.000 0.273 42 L C 0.400 177.181 176.870 -0.149 0.000 0.990 42 L CA -0.841 53.839 54.840 -0.267 0.000 0.821 42 L CB 2.372 44.295 42.059 -0.228 0.000 1.279 42 L HN 0.571 nan 8.230 nan 0.000 0.412 43 R N 2.278 122.694 120.500 -0.140 0.000 2.570 43 R HA 0.303 4.643 4.340 0.000 0.000 0.277 43 R C -0.422 175.850 176.300 -0.048 0.000 1.039 43 R CA 0.428 56.491 56.100 -0.063 0.000 1.065 43 R CB 0.756 31.032 30.300 -0.039 0.000 0.964 43 R HN 0.786 nan 8.270 nan 0.000 0.428 44 E N 3.625 123.813 120.200 -0.021 0.000 2.580 44 E HA 0.118 4.468 4.350 0.000 0.000 0.248 44 E C -0.531 176.069 176.600 0.001 0.000 1.018 44 E CA -0.676 55.715 56.400 -0.016 0.000 0.775 44 E CB 0.943 30.630 29.700 -0.022 0.000 1.378 44 E HN 0.704 nan 8.360 nan 0.000 0.401 45 D N 0.791 121.194 120.400 0.005 0.000 2.218 45 D HA -0.153 4.487 4.640 0.000 0.000 0.204 45 D C 1.603 177.909 176.300 0.010 0.000 0.976 45 D CA 0.818 54.826 54.000 0.013 0.000 0.853 45 D CB 0.375 41.183 40.800 0.014 0.000 0.939 45 D HN 0.495 nan 8.370 nan 0.000 0.481 46 K N 0.690 121.092 120.400 0.003 0.000 1.965 46 K HA -0.148 4.172 4.320 0.000 0.000 0.218 46 K C 0.612 177.214 176.600 0.002 0.000 1.048 46 K CA 1.794 58.081 56.287 0.000 0.000 0.960 46 K CB -0.304 32.193 32.500 -0.005 0.000 0.732 46 K HN 0.231 nan 8.250 nan 0.000 0.444 47 D N 3.566 123.965 120.400 -0.002 0.000 2.460 47 D HA 0.238 4.878 4.640 0.000 0.000 0.268 47 D C -2.424 173.881 176.300 0.008 0.000 1.153 47 D CA -1.657 52.343 54.000 0.000 0.000 0.929 47 D CB 0.431 41.224 40.800 -0.012 0.000 1.015 47 D HN 0.122 nan 8.370 nan 0.000 0.502 48 P HA 0.112 nan 4.420 nan 0.000 0.265 48 P C 0.063 177.389 177.300 0.043 0.000 1.187 48 P CA -0.038 63.083 63.100 0.035 0.000 0.766 48 P CB 0.904 32.632 31.700 0.047 0.000 0.820 49 Q N 2.730 122.560 119.800 0.050 0.000 2.300 49 Q HA 0.029 4.369 4.340 0.000 0.000 0.280 49 Q C -0.451 175.611 176.000 0.103 0.000 1.033 49 Q CA 0.874 56.718 55.803 0.067 0.000 0.903 49 Q CB 0.224 29.005 28.738 0.071 0.000 1.195 49 Q HN 0.231 nan 8.270 nan 0.000 0.386 50 K N 3.864 124.335 120.400 0.118 0.000 2.172 50 K HA 0.252 4.572 4.320 0.000 0.000 0.276 50 K C -0.067 176.663 176.600 0.216 0.000 1.013 50 K CA -0.592 55.787 56.287 0.153 0.000 0.913 50 K CB 1.073 33.672 32.500 0.166 0.000 1.055 50 K HN 0.738 nan 8.250 nan 0.000 0.461 51 M N 4.025 123.737 119.600 0.186 0.000 2.245 51 M HA -0.019 4.461 4.480 0.000 0.000 0.335 51 M C -0.958 175.513 176.300 0.285 0.000 1.155 51 M CA 0.590 56.004 55.300 0.190 0.000 1.055 51 M CB 0.197 32.871 32.600 0.123 0.000 1.670 51 M HN 0.598 nan 8.290 nan 0.000 0.447 52 Y N 2.550 122.931 120.300 0.135 0.000 2.698 52 Y HA 0.941 5.491 4.550 0.000 0.000 0.332 52 Y C -1.294 174.683 175.900 0.127 0.000 1.119 52 Y CA -1.210 56.953 58.100 0.106 0.000 1.109 52 Y CB 0.775 39.268 38.460 0.055 0.000 1.308 52 Y HN 0.743 nan 8.280 nan 0.000 0.499 53 A N 0.107 123.024 122.820 0.162 0.000 2.469 53 A HA 0.840 5.160 4.320 0.000 0.000 0.299 53 A C -1.308 176.288 177.584 0.020 0.000 1.098 53 A CA -0.810 51.203 52.037 -0.041 0.000 0.737 53 A CB 1.538 20.435 19.000 -0.173 0.000 1.312 53 A HN 0.771 nan 8.150 nan 0.000 0.414 54 T N 1.311 115.820 114.554 -0.075 0.000 2.879 54 T HA 0.539 4.889 4.350 0.000 0.000 0.290 54 T C -0.969 173.701 174.700 -0.049 0.000 0.993 54 T CA 0.022 62.102 62.100 -0.032 0.000 0.975 54 T CB 0.628 69.519 68.868 0.040 0.000 0.981 54 T HN 0.407 nan 8.240 nan 0.000 0.439 55 I N 3.223 123.741 120.570 -0.086 0.000 2.354 55 I HA 0.378 4.548 4.170 0.000 0.000 0.292 55 I C -0.848 175.209 176.117 -0.100 0.000 0.989 55 I CA -0.570 60.695 61.300 -0.058 0.000 1.188 55 I CB 0.895 38.854 38.000 -0.068 0.000 1.342 55 I HN 0.602 nan 8.210 nan 0.000 0.457 56 Y N 4.759 124.999 120.300 -0.100 0.000 2.353 56 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 56 Y C 0.154 176.092 175.900 0.064 0.000 0.972 56 Y CA -0.451 57.596 58.100 -0.089 0.000 1.157 56 Y CB 1.143 39.489 38.460 -0.191 0.000 1.157 56 Y HN 0.485 nan 8.280 nan 0.000 0.495 57 E N 3.759 124.106 120.200 0.246 0.000 2.191 57 E HA 0.337 4.687 4.350 0.000 0.000 0.263 57 E C -1.112 175.703 176.600 0.358 0.000 0.881 57 E CA -0.691 55.864 56.400 0.259 0.000 0.757 57 E CB 1.599 31.364 29.700 0.110 0.000 1.147 57 E HN 0.539 nan 8.360 nan 0.000 0.414 58 L N 4.030 125.451 121.223 0.329 0.000 2.410 58 L HA 0.177 4.517 4.340 0.000 0.000 0.273 58 L C 0.208 177.125 176.870 0.079 0.000 1.144 58 L CA 0.320 55.241 54.840 0.134 0.000 0.863 58 L CB 0.346 42.440 42.059 0.057 0.000 1.140 58 L HN 0.387 nan 8.230 nan 0.000 0.463 59 K N 2.377 122.809 120.400 0.054 0.000 2.098 59 K HA 0.087 4.407 4.320 0.000 0.000 0.244 59 K C 0.840 177.458 176.600 0.030 0.000 1.014 59 K CA -0.566 55.749 56.287 0.047 0.000 0.917 59 K CB 1.018 33.550 32.500 0.054 0.000 1.072 59 K HN 0.501 nan 8.250 nan 0.000 0.477 60 E N 1.241 121.458 120.200 0.029 0.000 2.118 60 E HA -0.245 4.105 4.350 0.000 0.000 0.195 60 E C 0.774 177.388 176.600 0.025 0.000 0.992 60 E CA 1.898 58.312 56.400 0.023 0.000 0.804 60 E CB 0.077 29.790 29.700 0.021 0.000 0.741 60 E HN 0.619 nan 8.360 nan 0.000 0.458 61 D N -0.485 119.934 120.400 0.032 0.000 2.363 61 D HA -0.116 4.524 4.640 0.000 0.000 0.226 61 D C 0.325 176.649 176.300 0.041 0.000 1.020 61 D CA 0.285 54.307 54.000 0.038 0.000 0.892 61 D CB 0.231 41.059 40.800 0.046 0.000 0.900 61 D HN -0.005 nan 8.370 nan 0.000 0.531 62 K N -0.931 119.484 120.400 0.024 0.000 3.553 62 K HA -0.144 4.176 4.320 0.000 0.000 0.303 62 K C 0.238 176.838 176.600 0.000 0.000 1.327 62 K CA 1.020 57.307 56.287 0.001 0.000 0.983 62 K CB -2.791 29.726 32.500 0.029 0.000 1.275 62 K HN 0.561 nan 8.250 nan 0.000 0.453 63 S N -0.354 115.383 115.700 0.062 0.000 2.669 63 S HA 0.615 5.085 4.470 0.000 0.000 0.270 63 S C 0.104 174.767 174.600 0.105 0.000 1.225 63 S CA -0.645 57.647 58.200 0.153 0.000 0.991 63 S CB 0.965 64.279 63.200 0.190 0.000 0.987 63 S HN 0.162 nan 8.310 nan 0.000 0.552 64 Y N 0.433 120.874 120.300 0.235 0.000 2.420 64 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 64 Y C 0.837 176.742 175.900 0.008 0.000 1.094 64 Y CA -0.824 57.357 58.100 0.135 0.000 1.126 64 Y CB 1.342 39.886 38.460 0.141 0.000 1.217 64 Y HN 0.666 nan 8.280 nan 0.000 0.462 65 N N 2.191 120.987 118.700 0.160 0.000 2.439 65 N HA 0.296 5.036 4.740 0.000 0.000 0.249 65 N C -1.728 173.691 175.510 -0.151 0.000 1.003 65 N CA -0.076 52.975 53.050 0.003 0.000 0.942 65 N CB 1.088 39.587 38.487 0.020 0.000 1.115 65 N HN 0.348 nan 8.380 nan 0.000 0.505 66 V N 3.109 122.811 119.914 -0.353 0.000 2.347 66 V HA 0.333 4.453 4.120 0.000 0.000 0.280 66 V C 0.203 176.091 176.094 -0.343 0.000 1.021 66 V CA -0.480 61.460 62.300 -0.600 0.000 0.847 66 V CB 1.406 32.514 31.823 -1.192 0.000 0.990 66 V HN 0.520 nan 8.190 nan 0.000 0.444 67 T N 3.598 118.009 114.554 -0.238 0.000 2.792 67 T HA 0.447 4.797 4.350 0.000 0.000 0.280 67 T C -0.051 174.629 174.700 -0.033 0.000 0.990 67 T CA -0.296 61.756 62.100 -0.080 0.000 0.960 67 T CB 1.500 70.363 68.868 -0.008 0.000 0.939 67 T HN 0.585 nan 8.240 nan 0.000 0.439 68 S N 1.725 117.438 115.700 0.022 0.000 2.509 68 S HA 0.720 5.190 4.470 0.000 0.000 0.297 68 S C -0.775 173.860 174.600 0.058 0.000 1.118 68 S CA -0.658 57.585 58.200 0.072 0.000 1.074 68 S CB 1.666 64.921 63.200 0.092 0.000 1.038 68 S HN 0.568 nan 8.310 nan 0.000 0.498 69 V N 5.052 124.990 119.914 0.040 0.000 2.577 69 V HA 0.689 4.809 4.120 0.000 0.000 0.303 69 V C -1.919 174.143 176.094 -0.053 0.000 1.042 69 V CA -0.550 61.645 62.300 -0.174 0.000 0.872 69 V CB 1.291 32.986 31.823 -0.214 0.000 0.998 69 V HN 0.697 nan 8.190 nan 0.000 0.423 70 L N 6.500 127.645 121.223 -0.131 0.000 2.370 70 L HA 0.579 4.919 4.340 0.000 0.000 0.266 70 L C -0.613 176.280 176.870 0.039 0.000 1.002 70 L CA -0.253 54.581 54.840 -0.009 0.000 0.818 70 L CB 1.891 43.879 42.059 -0.118 0.000 1.325 70 L HN 0.673 nan 8.230 nan 0.000 0.418 71 F N 2.051 121.967 119.950 -0.057 0.000 2.391 71 F HA 0.752 5.279 4.527 0.000 0.000 0.359 71 F C 0.220 175.992 175.800 -0.048 0.000 1.122 71 F CA -0.380 57.588 58.000 -0.053 0.000 1.120 71 F CB 0.241 39.233 39.000 -0.013 0.000 1.142 71 F HN 0.573 nan 8.300 nan 0.000 0.483 72 R N 3.542 123.842 120.500 -0.333 0.000 2.604 72 R HA 0.611 4.951 4.340 0.000 0.000 0.281 72 R C 0.295 176.361 176.300 -0.390 0.000 1.020 72 R CA -0.321 55.557 56.100 -0.369 0.000 0.899 72 R CB 0.566 30.753 30.300 -0.189 0.000 1.205 72 R HN 1.241 nan 8.270 nan 0.000 0.450 73 K N -0.451 119.720 120.400 -0.383 0.000 3.069 73 K HA 0.134 4.454 4.320 0.000 0.000 0.267 73 K C 1.300 177.745 176.600 -0.258 0.000 1.082 73 K CA 2.821 58.954 56.287 -0.256 0.000 0.782 73 K CB -3.228 29.184 32.500 -0.147 0.000 1.230 73 K HN 2.914 nan 8.250 nan 0.000 0.488 74 K N -2.054 118.051 120.400 -0.492 0.000 3.547 74 K HA -0.208 4.112 4.320 0.000 0.000 0.309 74 K C 0.360 177.044 176.600 0.139 0.000 1.324 74 K CA 2.422 58.600 56.287 -0.181 0.000 0.988 74 K CB -2.307 30.184 32.500 -0.014 0.000 1.261 74 K HN 1.397 nan 8.250 nan 0.000 0.444 75 K N -1.226 119.178 120.400 0.007 0.000 2.350 75 K HA 0.676 4.996 4.320 0.000 0.000 0.241 75 K C -0.423 176.278 176.600 0.169 0.000 0.994 75 K CA -0.385 55.981 56.287 0.132 0.000 0.839 75 K CB 2.281 34.811 32.500 0.051 0.000 1.244 75 K HN 0.317 nan 8.250 nan 0.000 0.443 76 c N 1.475 120.155 118.600 0.134 0.000 2.415 76 c HA 0.249 4.819 4.570 0.000 0.000 0.369 76 c C -0.013 173.986 174.090 -0.152 0.000 1.279 76 c CA -0.506 55.804 56.329 -0.032 0.000 1.886 76 c CB -0.278 42.181 42.510 -0.084 0.000 2.468 76 c HN 0.615 nan 8.230 nan 0.000 0.553 77 D N 1.583 121.822 120.400 -0.269 0.000 2.344 77 D HA 0.415 5.055 4.640 0.000 0.000 0.239 77 D C -1.318 174.783 176.300 -0.331 0.000 1.064 77 D CA -0.235 53.653 54.000 -0.186 0.000 0.829 77 D CB 0.550 41.280 40.800 -0.117 0.000 1.129 77 D HN 0.519 nan 8.370 nan 0.000 0.506 78 Y N 1.522 121.820 120.300 -0.004 0.000 2.352 78 Y HA 0.548 5.099 4.550 0.000 0.000 0.339 78 Y C 0.543 176.428 175.900 -0.026 0.000 0.992 78 Y CA -0.509 57.584 58.100 -0.013 0.000 1.100 78 Y CB 1.117 39.569 38.460 -0.013 0.000 1.192 78 Y HN 0.433 nan 8.280 nan 0.000 0.458 79 W N 3.887 125.252 121.300 0.108 0.000 2.702 79 W HA 0.827 5.487 4.660 0.000 0.000 0.331 79 W C -1.797 174.744 176.519 0.038 0.000 1.049 79 W CA -1.252 56.123 57.345 0.051 0.000 1.230 79 W CB 0.614 30.080 29.460 0.009 0.000 1.408 79 W HN 0.612 nan 8.180 nan 0.000 0.492 80 I N 4.313 124.897 120.570 0.022 0.000 2.433 80 I HA 0.697 4.867 4.170 0.000 0.000 0.292 80 I C 0.229 176.348 176.117 0.004 0.000 1.001 80 I CA -1.196 60.096 61.300 -0.013 0.000 1.119 80 I CB 1.849 39.840 38.000 -0.015 0.000 1.289 80 I HN 0.655 nan 8.210 nan 0.000 0.438 81 R N 2.686 123.150 120.500 -0.059 0.000 2.836 81 R HA 0.745 5.085 4.340 0.000 0.000 0.269 81 R C -1.335 174.941 176.300 -0.040 0.000 1.010 81 R CA -0.815 55.295 56.100 0.018 0.000 0.930 81 R CB 1.432 31.755 30.300 0.038 0.000 1.218 81 R HN 0.355 nan 8.270 nan 0.000 0.473 82 T N 1.858 116.481 114.554 0.114 0.000 2.779 82 T HA 0.437 4.787 4.350 0.000 0.000 0.280 82 T C -0.616 174.336 174.700 0.421 0.000 0.987 82 T CA -0.357 61.839 62.100 0.160 0.000 0.966 82 T CB 0.490 69.456 68.868 0.162 0.000 0.933 82 T HN 0.294 nan 8.240 nan 0.000 0.442 83 F N 2.534 122.595 119.950 0.185 0.000 2.385 83 F HA 0.427 4.954 4.527 0.000 0.000 0.360 83 F C 0.193 176.225 175.800 0.386 0.000 1.122 83 F CA -1.134 57.027 58.000 0.269 0.000 1.090 83 F CB 1.263 40.344 39.000 0.136 0.000 1.150 83 F HN 0.143 nan 8.300 nan 0.000 0.472 84 V N 5.572 125.818 119.914 0.552 0.000 2.383 84 V HA 0.207 4.327 4.120 0.000 0.000 0.275 84 V C -2.120 174.228 176.094 0.423 0.000 1.036 84 V CA -2.283 60.262 62.300 0.408 0.000 0.889 84 V CB 1.257 33.231 31.823 0.252 0.000 0.985 84 V HN 0.523 nan 8.190 nan 0.000 0.459 85 P HA 0.075 nan 4.420 nan 0.000 0.261 85 P C 0.452 177.702 177.300 -0.084 0.000 1.173 85 P CA 0.742 63.836 63.100 -0.011 0.000 0.760 85 P CB 0.582 32.306 31.700 0.039 0.000 0.783 86 G N 1.368 110.015 108.800 -0.255 0.000 3.075 86 G HA2 0.192 4.152 3.960 0.000 0.000 0.156 86 G HA3 0.192 4.152 3.960 0.000 0.000 0.156 86 G C 1.252 176.070 174.900 -0.136 0.000 1.403 86 G CA 0.234 45.246 45.100 -0.147 0.000 1.033 86 G HN 0.432 nan 8.290 nan 0.000 0.589 87 S N -0.877 114.750 115.700 -0.121 0.000 2.423 87 S HA 0.022 4.492 4.470 0.000 0.000 0.231 87 S C 0.875 175.414 174.600 -0.101 0.000 1.014 87 S CA 1.512 59.658 58.200 -0.091 0.000 0.965 87 S CB -0.414 62.742 63.200 -0.074 0.000 0.785 87 S HN 0.789 nan 8.310 nan 0.000 0.495 88 Q N -0.382 119.329 119.800 -0.149 0.000 2.462 88 Q HA 0.583 4.923 4.340 0.000 0.000 0.285 88 Q C -3.502 172.385 176.000 -0.189 0.000 1.035 88 Q CA -2.744 52.981 55.803 -0.129 0.000 0.799 88 Q CB 0.663 29.339 28.738 -0.104 0.000 1.452 88 Q HN -0.039 nan 8.270 nan 0.000 0.404 89 P HA 0.111 nan 4.420 nan 0.000 0.263 89 P C 0.466 177.651 177.300 -0.192 0.000 1.195 89 P CA 1.608 64.674 63.100 -0.057 0.000 0.762 89 P CB 0.324 32.090 31.700 0.110 0.000 0.799 90 G N 1.615 110.092 108.800 -0.539 0.000 2.179 90 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 90 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 90 G C -0.042 174.424 174.900 -0.722 0.000 0.990 90 G CA -0.302 44.186 45.100 -1.020 0.000 0.646 90 G HN 0.592 nan 8.290 nan 0.000 0.517 91 E N -0.574 119.111 120.200 -0.858 0.000 2.227 91 E HA 0.769 5.119 4.350 0.000 0.000 0.268 91 E C -1.044 174.909 176.600 -1.078 0.000 0.907 91 E CA -0.948 55.069 56.400 -0.637 0.000 0.786 91 E CB 1.261 30.746 29.700 -0.359 0.000 1.191 91 E HN 0.085 nan 8.360 nan 0.000 0.411 92 F N 0.279 120.155 119.950 -0.123 0.000 2.645 92 F HA 0.394 4.921 4.527 0.000 0.000 0.310 92 F C 0.188 175.956 175.800 -0.052 0.000 1.102 92 F CA -0.725 57.243 58.000 -0.054 0.000 0.952 92 F CB 2.192 41.168 39.000 -0.040 0.000 1.326 92 F HN 0.262 nan 8.300 nan 0.000 0.456 93 T N 1.068 115.749 114.554 0.212 0.000 2.926 93 T HA 0.687 5.037 4.350 0.000 0.000 0.289 93 T C -1.614 173.229 174.700 0.238 0.000 1.054 93 T CA -0.581 61.632 62.100 0.188 0.000 1.015 93 T CB 1.302 70.249 68.868 0.131 0.000 1.167 93 T HN 0.550 nan 8.240 nan 0.000 0.526 94 L N 2.569 123.915 121.223 0.206 0.000 2.292 94 L HA 0.717 5.057 4.340 0.000 0.000 0.284 94 L C 0.703 177.652 176.870 0.133 0.000 1.065 94 L CA 0.106 55.012 54.840 0.109 0.000 0.806 94 L CB 0.629 42.534 42.059 -0.257 0.000 1.175 94 L HN 0.764 nan 8.230 nan 0.000 0.431 95 G N 2.456 111.368 108.800 0.187 0.000 2.503 95 G HA2 0.161 4.121 3.960 0.000 0.000 0.257 95 G HA3 0.161 4.121 3.960 0.000 0.000 0.257 95 G C 0.139 175.159 174.900 0.200 0.000 1.214 95 G CA -0.300 44.907 45.100 0.178 0.000 0.839 95 G HN 0.930 nan 8.290 nan 0.000 0.559 96 N N -0.413 118.384 118.700 0.162 0.000 2.705 96 N HA -0.198 4.542 4.740 0.000 0.000 0.255 96 N C 1.075 176.738 175.510 0.254 0.000 1.008 96 N CA 0.734 53.878 53.050 0.157 0.000 0.742 96 N CB -0.956 37.595 38.487 0.107 0.000 0.906 96 N HN 0.567 nan 8.380 nan 0.000 0.541 97 I N 0.041 120.741 120.570 0.217 0.000 2.286 97 I HA -0.247 3.923 4.170 0.000 0.000 0.248 97 I C 2.296 178.568 176.117 0.260 0.000 1.115 97 I CA 2.143 63.594 61.300 0.252 0.000 1.392 97 I CB -0.228 37.848 38.000 0.126 0.000 1.065 97 I HN 0.525 nan 8.210 nan 0.000 0.418 98 K N 0.480 120.971 120.400 0.152 0.000 2.077 98 K HA -0.302 4.018 4.320 0.000 0.000 0.213 98 K C 2.101 178.755 176.600 0.090 0.000 1.051 98 K CA 2.184 58.532 56.287 0.102 0.000 0.929 98 K CB -1.995 30.544 32.500 0.064 0.000 0.715 98 K HN 0.675 nan 8.250 nan 0.000 0.451 99 S N -0.828 114.905 115.700 0.056 0.000 2.584 99 S HA -0.026 4.444 4.470 0.000 0.000 0.240 99 S C 0.118 174.612 174.600 -0.177 0.000 0.975 99 S CA 0.257 58.405 58.200 -0.087 0.000 0.949 99 S CB -0.686 62.389 63.200 -0.209 0.000 0.761 99 S HN 0.524 nan 8.310 nan 0.000 0.536 100 Y N 1.729 122.031 120.300 0.003 0.000 2.356 100 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 100 Y C -2.569 173.339 175.900 0.014 0.000 0.958 100 Y CA -2.891 55.210 58.100 0.001 0.000 1.196 100 Y CB 0.944 39.399 38.460 -0.008 0.000 1.137 100 Y HN 0.094 nan 8.280 nan 0.000 0.485 101 P HA 0.121 nan 4.420 nan 0.000 0.262 101 P C 0.873 178.232 177.300 0.099 0.000 1.199 101 P CA 1.198 64.351 63.100 0.087 0.000 0.763 101 P CB 0.636 32.368 31.700 0.054 0.000 0.790 102 G N 2.256 111.109 108.800 0.089 0.000 2.225 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 102 G C -0.168 174.793 174.900 0.101 0.000 0.988 102 G CA -0.268 44.885 45.100 0.088 0.000 0.625 102 G HN 0.570 nan 8.290 nan 0.000 0.527 103 L N 2.657 123.949 121.223 0.116 0.000 2.278 103 L HA 0.677 5.017 4.340 0.000 0.000 0.287 103 L C 1.618 178.549 176.870 0.102 0.000 1.072 103 L CA 1.221 56.127 54.840 0.109 0.000 0.819 103 L CB 1.259 43.367 42.059 0.083 0.000 1.176 103 L HN 0.373 nan 8.230 nan 0.000 0.435 104 T N -1.128 113.485 114.554 0.099 0.000 2.985 104 T HA 0.309 4.659 4.350 0.000 0.000 0.254 104 T C 0.350 175.105 174.700 0.090 0.000 1.021 104 T CA 0.388 62.539 62.100 0.086 0.000 0.957 104 T CB -0.070 68.841 68.868 0.071 0.000 1.047 104 T HN 0.599 nan 8.240 nan 0.000 0.511 105 S N -0.109 115.658 115.700 0.111 0.000 2.537 105 S HA 0.682 5.152 4.470 0.000 0.000 0.270 105 S C -1.900 172.810 174.600 0.184 0.000 1.142 105 S CA -0.953 57.317 58.200 0.118 0.000 0.870 105 S CB 2.100 65.349 63.200 0.081 0.000 1.112 105 S HN 0.347 nan 8.310 nan 0.000 0.466 106 Y N 1.373 121.683 120.300 0.015 0.000 2.299 106 Y HA 0.620 5.170 4.550 0.000 0.000 0.318 106 Y C -2.166 173.735 175.900 0.001 0.000 1.205 106 Y CA -0.774 57.328 58.100 0.004 0.000 1.106 106 Y CB 1.198 39.637 38.460 -0.036 0.000 1.246 106 Y HN 1.002 nan 8.280 nan 0.000 0.415 107 L N 6.789 127.900 121.223 -0.187 0.000 2.365 107 L HA 0.920 5.260 4.340 0.000 0.000 0.273 107 L C -1.808 174.925 176.870 -0.227 0.000 1.000 107 L CA -0.742 54.038 54.840 -0.101 0.000 0.819 107 L CB 1.979 44.023 42.059 -0.026 0.000 1.284 107 L HN 0.386 nan 8.230 nan 0.000 0.418 108 V N 4.680 124.494 119.914 -0.166 0.000 2.540 108 V HA 0.659 4.779 4.120 0.000 0.000 0.302 108 V C -0.578 175.423 176.094 -0.155 0.000 1.035 108 V CA -0.658 61.454 62.300 -0.313 0.000 0.873 108 V CB 1.759 33.312 31.823 -0.451 0.000 0.992 108 V HN 0.785 nan 8.190 nan 0.000 0.428 109 R N 3.282 123.671 120.500 -0.185 0.000 2.473 109 R HA 0.603 4.943 4.340 0.000 0.000 0.303 109 R C -1.456 174.721 176.300 -0.205 0.000 1.002 109 R CA -0.404 55.614 56.100 -0.136 0.000 0.884 109 R CB 1.808 32.083 30.300 -0.042 0.000 1.173 109 R HN 0.532 nan 8.270 nan 0.000 0.464 110 V N 6.318 126.050 119.914 -0.303 0.000 2.421 110 V HA -0.008 4.112 4.120 0.000 0.000 0.271 110 V C 1.196 177.153 176.094 -0.229 0.000 1.031 110 V CA 0.094 62.187 62.300 -0.346 0.000 1.032 110 V CB 1.064 32.525 31.823 -0.603 0.000 1.009 110 V HN 0.753 nan 8.190 nan 0.000 0.477 111 V N 3.941 123.747 119.914 -0.180 0.000 2.407 111 V HA 0.017 4.137 4.120 0.000 0.000 0.245 111 V C 0.897 176.884 176.094 -0.178 0.000 1.041 111 V CA 1.595 63.783 62.300 -0.187 0.000 1.040 111 V CB 0.028 31.698 31.823 -0.255 0.000 0.671 111 V HN 0.995 nan 8.190 nan 0.000 0.455 112 S N -2.002 113.608 115.700 -0.149 0.000 2.552 112 S HA 0.614 5.084 4.470 0.000 0.000 0.272 112 S C -0.774 173.787 174.600 -0.064 0.000 1.150 112 S CA -0.165 57.979 58.200 -0.093 0.000 0.849 112 S CB 2.413 65.561 63.200 -0.087 0.000 1.113 112 S HN 0.266 nan 8.310 nan 0.000 0.458 113 T N 0.611 115.102 114.554 -0.105 0.000 2.893 113 T HA 0.480 4.830 4.350 0.000 0.000 0.337 113 T C -1.183 173.292 174.700 -0.375 0.000 1.587 113 T CA -0.279 61.706 62.100 -0.192 0.000 1.066 113 T CB 1.177 69.937 68.868 -0.179 0.000 1.414 113 T HN 0.954 nan 8.240 nan 0.000 0.488 114 N N 1.881 120.348 118.700 -0.388 0.000 2.204 114 N HA 0.114 4.854 4.740 0.000 0.000 0.219 114 N C 0.634 176.131 175.510 -0.022 0.000 1.151 114 N CA -0.017 52.903 53.050 -0.217 0.000 0.867 114 N CB -0.533 37.862 38.487 -0.155 0.000 1.043 114 N HN 0.788 nan 8.380 nan 0.000 0.516 115 Y N 0.023 120.436 120.300 0.188 0.000 3.301 115 Y HA -0.398 4.152 4.550 0.000 0.000 0.459 115 Y C 1.136 177.073 175.900 0.063 0.000 1.135 115 Y CA 1.904 60.170 58.100 0.276 0.000 2.611 115 Y CB -2.019 36.526 38.460 0.143 0.000 0.841 115 Y HN 0.532 nan 8.280 nan 0.000 0.522 116 N N -0.757 118.014 118.700 0.118 0.000 2.205 116 N HA 0.206 4.946 4.740 0.000 0.000 0.201 116 N C 0.901 176.382 175.510 -0.049 0.000 1.128 116 N CA 0.943 53.974 53.050 -0.032 0.000 0.867 116 N CB 0.337 38.824 38.487 0.001 0.000 0.996 116 N HN 0.663 nan 8.380 nan 0.000 0.503 117 Q N -1.252 118.553 119.800 0.007 0.000 2.546 117 Q HA 0.186 4.526 4.340 0.000 0.000 0.226 117 Q C -0.684 175.477 176.000 0.269 0.000 0.769 117 Q CA 0.216 56.071 55.803 0.087 0.000 0.954 117 Q CB 0.630 29.438 28.738 0.116 0.000 1.319 117 Q HN 0.660 nan 8.270 nan 0.000 0.534 118 H N -1.718 117.582 119.070 0.384 0.000 2.990 118 H HA 0.891 5.447 4.556 0.000 0.000 0.343 118 H C -1.516 173.874 175.328 0.105 0.000 1.270 118 H CA -1.023 55.219 56.048 0.324 0.000 1.118 118 H CB 1.583 31.437 29.762 0.154 0.000 1.861 118 H HN 0.095 nan 8.280 nan 0.000 0.544 119 A N 1.009 123.857 122.820 0.046 0.000 2.608 119 A HA 0.613 4.933 4.320 0.000 0.000 0.292 119 A C -1.548 175.970 177.584 -0.110 0.000 1.066 119 A CA -0.937 51.036 52.037 -0.106 0.000 0.676 119 A CB 1.549 20.301 19.000 -0.413 0.000 1.277 119 A HN 0.637 nan 8.150 nan 0.000 0.413 120 M N 1.939 121.473 119.600 -0.110 0.000 2.197 120 M HA 0.485 4.965 4.480 0.000 0.000 0.301 120 M C -1.384 174.831 176.300 -0.142 0.000 0.987 120 M CA -0.608 54.622 55.300 -0.117 0.000 0.921 120 M CB 1.915 34.482 32.600 -0.055 0.000 1.569 120 M HN 0.447 nan 8.290 nan 0.000 0.431 121 V N 3.517 123.327 119.914 -0.175 0.000 2.604 121 V HA 0.514 4.634 4.120 0.000 0.000 0.305 121 V C -1.039 175.020 176.094 -0.058 0.000 1.043 121 V CA -0.758 61.415 62.300 -0.210 0.000 0.888 121 V CB 2.170 33.783 31.823 -0.349 0.000 0.995 121 V HN 0.713 nan 8.190 nan 0.000 0.429 122 F N 4.957 124.739 119.950 -0.279 0.000 2.443 122 F HA 0.816 5.344 4.527 0.000 0.000 0.335 122 F C -1.133 174.440 175.800 -0.378 0.000 1.104 122 F CA -0.733 57.204 58.000 -0.105 0.000 1.013 122 F CB 1.090 40.102 39.000 0.019 0.000 1.136 122 F HN 0.361 nan 8.300 nan 0.000 0.470 123 F N 4.537 124.063 119.950 -0.706 0.000 2.551 123 F HA 0.529 5.056 4.527 0.000 0.000 0.316 123 F C -0.573 174.674 175.800 -0.922 0.000 1.089 123 F CA -0.984 56.624 58.000 -0.652 0.000 0.915 123 F CB 2.208 40.946 39.000 -0.436 0.000 1.186 123 F HN 0.344 nan 8.300 nan 0.000 0.456 124 K N 3.224 123.335 120.400 -0.480 0.000 2.513 124 K HA 0.549 4.869 4.320 0.000 0.000 0.251 124 K C -1.659 174.813 176.600 -0.214 0.000 0.939 124 K CA -0.788 55.337 56.287 -0.270 0.000 0.793 124 K CB 2.038 34.501 32.500 -0.061 0.000 1.241 124 K HN 0.801 nan 8.250 nan 0.000 0.431 125 K N 0.644 121.004 120.400 -0.068 0.000 2.512 125 K HA 0.534 4.854 4.320 0.000 0.000 0.263 125 K C -1.489 175.195 176.600 0.140 0.000 0.966 125 K CA -1.036 55.265 56.287 0.023 0.000 0.851 125 K CB 2.134 34.683 32.500 0.081 0.000 1.395 125 K HN 0.156 nan 8.250 nan 0.000 0.440 126 V N 1.471 121.470 119.914 0.142 0.000 2.378 126 V HA 0.438 4.558 4.120 0.000 0.000 0.288 126 V C -0.979 175.216 176.094 0.167 0.000 1.016 126 V CA -0.519 61.863 62.300 0.137 0.000 0.840 126 V CB 1.220 33.090 31.823 0.078 0.000 0.994 126 V HN 0.860 nan 8.190 nan 0.000 0.431 127 S N 4.055 119.894 115.700 0.233 0.000 2.532 127 S HA 0.521 4.991 4.470 0.000 0.000 0.299 127 S C -0.154 174.565 174.600 0.197 0.000 1.105 127 S CA -0.423 57.900 58.200 0.206 0.000 1.018 127 S CB 1.495 64.818 63.200 0.206 0.000 1.021 127 S HN 0.806 nan 8.310 nan 0.000 0.483 128 Q N 3.151 123.029 119.800 0.131 0.000 2.434 128 Q HA -0.217 4.123 4.340 0.000 0.000 0.299 128 Q C 0.136 176.184 176.000 0.080 0.000 1.286 128 Q CA 0.771 56.634 55.803 0.100 0.000 0.872 128 Q CB -1.684 27.118 28.738 0.107 0.000 1.193 128 Q HN 0.846 nan 8.270 nan 0.000 0.466 129 N N -2.010 116.731 118.700 0.068 0.000 2.815 129 N HA -0.216 4.524 4.740 0.000 0.000 0.247 129 N C -0.562 174.949 175.510 0.001 0.000 1.030 129 N CA 1.761 54.833 53.050 0.035 0.000 0.881 129 N CB -0.524 37.977 38.487 0.023 0.000 1.134 129 N HN 0.502 nan 8.380 nan 0.000 0.582 130 R N 1.083 121.582 120.500 -0.002 0.000 2.407 130 R HA 0.332 4.672 4.340 0.000 0.000 0.303 130 R C 0.151 176.293 176.300 -0.263 0.000 0.981 130 R CA -0.489 55.509 56.100 -0.170 0.000 0.905 130 R CB 1.571 31.717 30.300 -0.257 0.000 1.099 130 R HN 0.139 nan 8.270 nan 0.000 0.459 131 E N 2.899 122.925 120.200 -0.290 0.000 2.089 131 E HA 0.141 4.491 4.350 0.000 0.000 0.284 131 E C -1.255 175.192 176.600 -0.256 0.000 1.023 131 E CA -0.295 56.002 56.400 -0.172 0.000 0.819 131 E CB 0.531 30.194 29.700 -0.063 0.000 1.076 131 E HN 0.369 nan 8.360 nan 0.000 0.396 132 Y N 3.903 124.239 120.300 0.060 0.000 2.446 132 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 132 Y C -0.284 175.659 175.900 0.071 0.000 1.055 132 Y CA -0.993 57.132 58.100 0.041 0.000 1.101 132 Y CB 1.133 39.579 38.460 -0.023 0.000 1.221 132 Y HN 0.398 nan 8.280 nan 0.000 0.460 133 F N 0.530 120.491 119.950 0.019 0.000 2.601 133 F HA 0.849 5.376 4.527 0.000 0.000 0.309 133 F C -1.409 174.320 175.800 -0.119 0.000 1.089 133 F CA -1.449 56.445 58.000 -0.178 0.000 0.940 133 F CB 1.877 40.755 39.000 -0.204 0.000 1.273 133 F HN 0.448 nan 8.300 nan 0.000 0.450 134 K N 2.185 122.485 120.400 -0.168 0.000 2.536 134 K HA 0.837 5.157 4.320 0.000 0.000 0.269 134 K C -2.252 174.428 176.600 0.134 0.000 0.965 134 K CA -0.935 55.293 56.287 -0.100 0.000 0.860 134 K CB 2.640 35.085 32.500 -0.091 0.000 1.423 134 K HN 0.708 nan 8.250 nan 0.000 0.438 135 I N 1.272 121.985 120.570 0.239 0.000 2.498 135 I HA 0.285 4.455 4.170 0.000 0.000 0.290 135 I C -0.580 175.788 176.117 0.419 0.000 1.032 135 I CA -0.409 61.145 61.300 0.423 0.000 1.073 135 I CB 2.295 40.619 38.000 0.540 0.000 1.251 135 I HN 0.787 nan 8.210 nan 0.000 0.426 136 T N 3.569 118.267 114.554 0.241 0.000 2.824 136 T HA 0.729 5.079 4.350 0.000 0.000 0.280 136 T C -0.693 173.802 174.700 -0.341 0.000 0.995 136 T CA -0.744 61.315 62.100 -0.068 0.000 1.009 136 T CB 1.623 70.365 68.868 -0.210 0.000 0.955 136 T HN 0.411 nan 8.240 nan 0.000 0.452 137 L N 3.890 124.763 121.223 -0.583 0.000 2.276 137 L HA 0.545 4.885 4.340 0.000 0.000 0.286 137 L C -1.644 175.106 176.870 -0.201 0.000 1.024 137 L CA -0.768 53.725 54.840 -0.577 0.000 0.826 137 L CB -0.062 41.376 42.059 -1.035 0.000 1.211 137 L HN 0.646 nan 8.230 nan 0.000 0.422 138 Y N 3.177 123.383 120.300 -0.156 0.000 2.334 138 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 138 Y C 0.889 176.876 175.900 0.145 0.000 1.130 138 Y CA -0.972 57.081 58.100 -0.078 0.000 1.163 138 Y CB 1.897 40.098 38.460 -0.432 0.000 1.207 138 Y HN 0.704 nan 8.280 nan 0.000 0.471 139 G N 1.811 110.908 108.800 0.496 0.000 2.542 139 G HA2 0.456 4.417 3.960 0.000 0.000 0.311 139 G HA3 0.456 4.417 3.960 0.000 0.000 0.311 139 G C 0.185 175.399 174.900 0.524 0.000 1.298 139 G CA -0.776 44.607 45.100 0.472 0.000 0.973 139 G HN 0.570 nan 8.290 nan 0.000 0.487 140 R N -0.339 120.367 120.500 0.343 0.000 2.148 140 R HA 0.098 4.438 4.340 0.000 0.000 0.223 140 R C 1.710 178.139 176.300 0.216 0.000 1.088 140 R CA 1.452 57.574 56.100 0.038 0.000 0.985 140 R CB -0.001 30.215 30.300 -0.140 0.000 0.880 140 R HN 0.691 nan 8.270 nan 0.000 0.451 141 T N -3.457 111.226 114.554 0.216 0.000 2.940 141 T HA 0.318 4.668 4.350 0.000 0.000 0.288 141 T C 0.511 175.179 174.700 -0.054 0.000 1.045 141 T CA -0.948 61.207 62.100 0.091 0.000 1.018 141 T CB 1.807 70.685 68.868 0.016 0.000 1.151 141 T HN -0.076 nan 8.240 nan 0.000 0.529 142 K N 0.111 120.265 120.400 -0.410 0.000 2.439 142 K HA 0.091 4.411 4.320 0.000 0.000 0.197 142 K C 0.459 176.986 176.600 -0.120 0.000 1.041 142 K CA 0.736 56.785 56.287 -0.397 0.000 0.970 142 K CB 0.128 32.312 32.500 -0.527 0.000 0.773 142 K HN 0.556 nan 8.250 nan 0.000 0.479 143 E N 0.803 120.965 120.200 -0.063 0.000 2.256 143 E HA 0.413 4.763 4.350 0.000 0.000 0.267 143 E C -0.677 175.940 176.600 0.027 0.000 0.892 143 E CA -0.552 55.840 56.400 -0.015 0.000 0.775 143 E CB 2.402 32.085 29.700 -0.028 0.000 1.207 143 E HN -0.021 nan 8.360 nan 0.000 0.420 144 L N 0.649 121.892 121.223 0.034 0.000 2.327 144 L HA 0.390 4.730 4.340 0.000 0.000 0.258 144 L C 0.519 177.399 176.870 0.017 0.000 1.024 144 L CA -1.070 53.802 54.840 0.053 0.000 0.825 144 L CB 2.202 44.311 42.059 0.083 0.000 1.386 144 L HN 0.627 nan 8.230 nan 0.000 0.417 145 T N -2.471 112.094 114.554 0.019 0.000 2.855 145 T HA -0.018 4.332 4.350 0.000 0.000 0.314 145 T C 1.214 175.902 174.700 -0.021 0.000 1.077 145 T CA 0.013 62.112 62.100 -0.002 0.000 1.095 145 T CB 0.943 69.812 68.868 0.002 0.000 0.987 145 T HN 0.774 nan 8.240 nan 0.000 0.546 146 S N -0.185 115.496 115.700 -0.033 0.000 2.474 146 S HA -0.137 4.333 4.470 0.000 0.000 0.235 146 S C 1.728 176.316 174.600 -0.021 0.000 0.997 146 S CA 0.968 59.139 58.200 -0.049 0.000 0.949 146 S CB -0.613 62.556 63.200 -0.051 0.000 0.766 146 S HN 0.871 nan 8.310 nan 0.000 0.517 147 E N 1.106 121.299 120.200 -0.012 0.000 2.047 147 E HA -0.047 4.303 4.350 0.000 0.000 0.191 147 E C 1.989 178.591 176.600 0.002 0.000 0.987 147 E CA 1.101 57.499 56.400 -0.004 0.000 0.799 147 E CB -0.235 29.459 29.700 -0.010 0.000 0.752 147 E HN 0.589 nan 8.360 nan 0.000 0.449 148 L N 0.714 121.923 121.223 -0.022 0.000 2.046 148 L HA -0.191 4.149 4.340 0.000 0.000 0.208 148 L C 2.581 179.504 176.870 0.088 0.000 1.077 148 L CA 1.335 56.154 54.840 -0.035 0.000 0.747 148 L CB -0.289 41.700 42.059 -0.116 0.000 0.896 148 L HN 0.064 nan 8.230 nan 0.000 0.432 149 K N -0.417 120.040 120.400 0.094 0.000 2.097 149 K HA -0.172 4.148 4.320 0.000 0.000 0.206 149 K C 2.042 178.814 176.600 0.287 0.000 1.049 149 K CA 1.097 57.513 56.287 0.216 0.000 0.933 149 K CB -0.086 32.383 32.500 -0.053 0.000 0.717 149 K HN 0.241 nan 8.250 nan 0.000 0.442 150 E N 0.850 121.135 120.200 0.142 0.000 2.106 150 E HA -0.171 4.179 4.350 0.000 0.000 0.192 150 E C 1.733 178.430 176.600 0.161 0.000 0.984 150 E CA 0.993 57.474 56.400 0.134 0.000 0.806 150 E CB -0.336 29.403 29.700 0.065 0.000 0.750 150 E HN 0.261 nan 8.360 nan 0.000 0.458 151 N N 0.490 119.281 118.700 0.151 0.000 2.120 151 N HA -0.159 4.581 4.740 0.000 0.000 0.188 151 N C 1.631 177.295 175.510 0.256 0.000 1.024 151 N CA 0.909 54.048 53.050 0.148 0.000 0.852 151 N CB -0.365 38.172 38.487 0.083 0.000 1.003 151 N HN 0.157 nan 8.380 nan 0.000 0.424 152 F N 0.393 120.435 119.950 0.153 0.000 2.171 152 F HA -0.013 4.514 4.527 0.000 0.000 0.300 152 F C 1.844 177.786 175.800 0.237 0.000 1.090 152 F CA 1.041 59.169 58.000 0.214 0.000 1.293 152 F CB -0.067 39.062 39.000 0.215 0.000 1.013 152 F HN 0.053 nan 8.300 nan 0.000 0.486 153 I N 0.334 121.012 120.570 0.180 0.000 2.252 153 I HA -0.243 3.927 4.170 0.000 0.000 0.245 153 I C 2.495 178.607 176.117 -0.008 0.000 1.102 153 I CA 1.130 62.436 61.300 0.011 0.000 1.385 153 I CB -0.434 37.666 38.000 0.167 0.000 1.064 153 I HN 0.062 nan 8.210 nan 0.000 0.414 154 R N -0.044 120.503 120.500 0.078 0.000 2.075 154 R HA -0.183 4.157 4.340 0.000 0.000 0.232 154 R C 2.347 178.694 176.300 0.078 0.000 1.126 154 R CA 1.592 57.732 56.100 0.068 0.000 0.963 154 R CB -0.535 29.818 30.300 0.088 0.000 0.858 154 R HN 0.258 nan 8.270 nan 0.000 0.435 155 F N 1.594 121.530 119.950 -0.023 0.000 2.234 155 F HA -0.126 4.401 4.527 0.000 0.000 0.299 155 F C 2.104 177.874 175.800 -0.051 0.000 1.087 155 F CA 1.240 59.228 58.000 -0.020 0.000 1.340 155 F CB -0.090 38.928 39.000 0.029 0.000 1.031 155 F HN -0.153 nan 8.300 nan 0.000 0.500 156 S N 0.202 115.743 115.700 -0.265 0.000 2.383 156 S HA -0.149 4.322 4.470 0.000 0.000 0.227 156 S C 1.900 176.369 174.600 -0.218 0.000 1.026 156 S CA 1.227 59.221 58.200 -0.343 0.000 0.981 156 S CB -0.223 62.696 63.200 -0.469 0.000 0.818 156 S HN 0.381 nan 8.310 nan 0.000 0.472 157 K N 1.456 121.765 120.400 -0.152 0.000 2.097 157 K HA -0.029 4.291 4.320 0.000 0.000 0.205 157 K C 2.432 178.972 176.600 -0.101 0.000 1.050 157 K CA 1.344 57.577 56.287 -0.089 0.000 0.938 157 K CB -0.268 32.204 32.500 -0.046 0.000 0.718 157 K HN 0.409 nan 8.250 nan 0.000 0.442 158 S N 0.879 116.501 115.700 -0.131 0.000 2.500 158 S HA -0.074 4.396 4.470 0.000 0.000 0.239 158 S C 1.437 175.919 174.600 -0.196 0.000 0.989 158 S CA 0.800 58.919 58.200 -0.134 0.000 0.951 158 S CB -0.217 62.925 63.200 -0.097 0.000 0.759 158 S HN 0.233 nan 8.310 nan 0.000 0.523 159 L N 0.507 121.585 121.223 -0.242 0.000 2.818 159 L HA 0.413 4.753 4.340 0.000 0.000 0.243 159 L C 1.638 178.459 176.870 -0.082 0.000 1.185 159 L CA 0.225 54.931 54.840 -0.224 0.000 0.988 159 L CB -0.223 41.689 42.059 -0.247 0.000 1.292 159 L HN 0.561 nan 8.230 nan 0.000 0.519 160 G N 0.429 109.197 108.800 -0.054 0.000 2.176 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 160 G C 0.101 175.009 174.900 0.013 0.000 0.986 160 G CA -0.415 44.679 45.100 -0.010 0.000 0.643 160 G HN 0.202 nan 8.290 nan 0.000 0.522 161 L N 2.858 124.088 121.223 0.011 0.000 2.276 161 L HA 0.454 4.795 4.340 0.000 0.000 0.286 161 L C -1.253 175.604 176.870 -0.022 0.000 1.061 161 L CA -2.006 52.816 54.840 -0.029 0.000 0.807 161 L CB 1.269 43.302 42.059 -0.043 0.000 1.177 161 L HN 0.030 nan 8.230 nan 0.000 0.429 162 P HA 0.123 nan 4.420 nan 0.000 0.278 162 P C 0.175 177.516 177.300 0.068 0.000 1.266 162 P CA -0.510 62.616 63.100 0.043 0.000 0.807 162 P CB 1.349 33.093 31.700 0.074 0.000 1.094 163 E N 0.677 120.908 120.200 0.051 0.000 2.085 163 E HA -0.224 4.126 4.350 0.000 0.000 0.194 163 E C 1.601 178.228 176.600 0.044 0.000 0.994 163 E CA 1.589 58.019 56.400 0.049 0.000 0.801 163 E CB -0.269 29.463 29.700 0.054 0.000 0.743 163 E HN 0.478 nan 8.360 nan 0.000 0.453 164 N N -0.228 118.497 118.700 0.040 0.000 2.609 164 N HA -0.176 4.564 4.740 0.000 0.000 0.190 164 N C 0.474 175.900 175.510 -0.140 0.000 1.157 164 N CA 0.903 53.936 53.050 -0.028 0.000 0.918 164 N CB -0.141 38.322 38.487 -0.040 0.000 0.978 164 N HN 0.346 nan 8.380 nan 0.000 0.448 165 H N -0.232 118.811 119.070 -0.044 0.000 2.505 165 H HA 0.385 4.941 4.556 0.000 0.000 0.286 165 H C -0.221 175.046 175.328 -0.102 0.000 1.072 165 H CA -0.197 55.806 56.048 -0.076 0.000 1.141 165 H CB 0.830 30.533 29.762 -0.098 0.000 1.550 165 H HN 0.179 nan 8.280 nan 0.000 0.547 166 I N 1.748 122.297 120.570 -0.035 0.000 2.466 166 I HA 0.226 4.396 4.170 0.000 0.000 0.289 166 I C -0.266 175.783 176.117 -0.113 0.000 1.026 166 I CA -1.035 60.204 61.300 -0.102 0.000 1.078 166 I CB 2.272 40.197 38.000 -0.125 0.000 1.249 166 I HN -0.201 nan 8.210 nan 0.000 0.429 167 V N 2.195 121.996 119.914 -0.188 0.000 3.040 167 V HA 0.624 4.744 4.120 0.000 0.000 0.312 167 V C -1.362 174.480 176.094 -0.420 0.000 1.115 167 V CA -0.763 61.439 62.300 -0.163 0.000 0.998 167 V CB 2.281 34.081 31.823 -0.040 0.000 1.042 167 V HN 0.483 nan 8.190 nan 0.000 0.433 168 F N 2.281 122.304 119.950 0.121 0.000 2.359 168 F HA 0.638 5.165 4.527 0.000 0.000 0.369 168 F C -2.253 173.593 175.800 0.077 0.000 1.084 168 F CA -2.042 56.018 58.000 0.100 0.000 1.096 168 F CB 1.437 40.490 39.000 0.088 0.000 1.335 168 F HN 0.361 nan 8.300 nan 0.000 0.457 169 P HA -0.039 nan 4.420 nan 0.000 0.265 169 P C -0.412 176.973 177.300 0.143 0.000 1.187 169 P CA -0.022 63.163 63.100 0.142 0.000 0.766 169 P CB 0.620 32.402 31.700 0.137 0.000 0.820 170 V N 6.415 126.402 119.914 0.122 0.000 2.455 170 V HA 0.140 4.260 4.120 0.000 0.000 0.273 170 V C -1.850 174.289 176.094 0.075 0.000 1.045 170 V CA -1.510 60.847 62.300 0.095 0.000 0.976 170 V CB 0.468 32.342 31.823 0.083 0.000 0.993 170 V HN 0.571 nan 8.190 nan 0.000 0.475 171 P HA 0.130 nan 4.420 nan 0.000 0.263 171 P C -0.358 176.950 177.300 0.013 0.000 1.175 171 P CA 0.580 63.680 63.100 -0.001 0.000 0.761 171 P CB 0.289 31.963 31.700 -0.043 0.000 0.794 172 I N -1.061 119.515 120.570 0.011 0.000 3.264 172 I HA 0.514 4.684 4.170 0.000 0.000 0.315 172 I C -0.190 175.907 176.117 -0.032 0.000 1.154 172 I CA -0.812 60.491 61.300 0.005 0.000 0.962 172 I CB 2.435 40.463 38.000 0.046 0.000 1.265 172 I HN -0.002 nan 8.210 nan 0.000 0.463 173 D N 0.252 120.610 120.400 -0.071 0.000 2.423 173 D HA 0.078 4.718 4.640 0.000 0.000 0.212 173 D C 0.101 176.325 176.300 -0.127 0.000 1.060 173 D CA 0.575 54.530 54.000 -0.075 0.000 0.872 173 D CB 0.332 41.089 40.800 -0.073 0.000 1.012 173 D HN 0.522 nan 8.370 nan 0.000 0.503 174 Q N -0.165 119.472 119.800 -0.271 0.000 2.330 174 Q HA 0.101 4.441 4.340 0.000 0.000 0.279 174 Q C 1.078 176.919 176.000 -0.265 0.000 1.024 174 Q CA 0.180 55.711 55.803 -0.453 0.000 0.900 174 Q CB 0.668 28.651 28.738 -1.259 0.000 1.221 174 Q HN 0.175 nan 8.270 nan 0.000 0.396 175 c N 0.121 118.622 118.600 -0.164 0.000 5.885 175 c HA -0.303 4.267 4.570 0.000 0.000 0.328 175 c C 1.661 175.756 174.090 0.009 0.000 2.431 175 c CA 1.158 57.455 56.329 -0.053 0.000 2.195 175 c CB -2.361 40.118 42.510 -0.052 0.000 3.233 175 c HN 1.001 nan 8.230 nan 0.000 0.262 176 I N -0.630 119.964 120.570 0.041 0.000 3.684 176 I HA 0.254 4.425 4.170 0.000 0.000 0.304 176 I C 0.509 176.721 176.117 0.159 0.000 1.278 176 I CA 0.639 62.006 61.300 0.110 0.000 1.272 176 I CB -0.322 37.811 38.000 0.223 0.000 1.029 176 I HN 0.310 nan 8.210 nan 0.000 0.458 177 D N 0.000 120.463 120.400 0.105 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.063 54.000 0.104 0.000 0.868 177 D CB 0.000 40.832 40.800 0.053 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683