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 1rbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYcD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 R N 0.942 121.457 120.500 0.025 0.000 2.797 2 R HA 0.364 4.704 4.340 0.000 0.000 0.251 2 R C -0.554 175.778 176.300 0.054 0.000 1.107 2 R CA -0.799 55.323 56.100 0.036 0.000 1.084 2 R CB 0.348 30.672 30.300 0.040 0.000 1.205 2 R HN -0.069 nan 8.270 nan 0.000 0.515 3 D N 0.515 120.954 120.400 0.066 0.000 2.389 3 D HA 0.007 4.647 4.640 0.000 0.000 0.263 3 D C 0.271 176.660 176.300 0.148 0.000 1.255 3 D CA 0.192 54.235 54.000 0.071 0.000 0.914 3 D CB 0.505 41.328 40.800 0.038 0.000 1.116 3 D HN 0.414 nan 8.370 nan 0.000 0.502 4 c N 3.843 122.499 118.600 0.094 0.000 2.791 4 c HA 0.119 4.690 4.570 0.000 0.000 0.270 4 c C 1.086 175.088 174.090 -0.147 0.000 1.257 4 c CA -0.376 56.044 56.329 0.151 0.000 1.699 4 c CB -0.773 41.816 42.510 0.132 0.000 1.904 4 c HN 0.390 nan 8.230 nan 0.000 0.603 5 R N 0.570 120.926 120.500 -0.241 0.000 2.537 5 R HA 0.150 4.491 4.340 0.000 0.000 0.280 5 R C 1.065 176.915 176.300 -0.751 0.000 1.058 5 R CA -0.220 55.679 56.100 -0.335 0.000 1.057 5 R CB 0.695 30.883 30.300 -0.187 0.000 0.973 5 R HN 0.087 nan 8.270 nan 0.000 0.438 6 V N 2.079 121.636 119.914 -0.594 0.000 2.407 6 V HA -0.261 3.859 4.120 0.000 0.000 0.248 6 V C 1.951 177.913 176.094 -0.220 0.000 1.055 6 V CA 2.354 64.314 62.300 -0.568 0.000 1.049 6 V CB -0.323 31.434 31.823 -0.110 0.000 0.662 6 V HN 0.883 nan 8.190 nan 0.000 0.455 7 S N 0.901 116.525 115.700 -0.127 0.000 2.419 7 S HA -0.176 4.294 4.470 0.000 0.000 0.233 7 S C 1.946 176.498 174.600 -0.080 0.000 1.016 7 S CA 1.443 59.619 58.200 -0.040 0.000 0.974 7 S CB -0.452 62.724 63.200 -0.039 0.000 0.786 7 S HN 0.775 nan 8.310 nan 0.000 0.492 8 S N 0.541 116.145 115.700 -0.161 0.000 2.524 8 S HA 0.250 4.720 4.470 0.000 0.000 0.216 8 S C 0.376 175.006 174.600 0.050 0.000 0.987 8 S CA -0.630 57.526 58.200 -0.074 0.000 0.909 8 S CB -0.717 62.439 63.200 -0.072 0.000 0.781 8 S HN 0.450 nan 8.310 nan 0.000 0.521 9 F N 2.958 122.924 119.950 0.026 0.000 2.578 9 F HA 0.190 4.717 4.527 0.000 0.000 0.376 9 F C 1.465 177.234 175.800 -0.052 0.000 1.085 9 F CA -0.768 57.231 58.000 -0.002 0.000 1.260 9 F CB 0.465 39.490 39.000 0.042 0.000 1.095 9 F HN -0.025 nan 8.300 nan 0.000 0.573 10 R N 2.746 123.327 120.500 0.134 0.000 2.390 10 R HA 0.391 4.731 4.340 0.000 0.000 0.291 10 R C -0.435 175.852 176.300 -0.022 0.000 1.070 10 R CA -0.329 55.781 56.100 0.016 0.000 1.014 10 R CB 1.325 31.630 30.300 0.008 0.000 1.007 10 R HN 0.580 nan 8.270 nan 0.000 0.466 11 V N 0.109 119.970 119.914 -0.088 0.000 3.204 11 V HA 0.459 4.580 4.120 0.000 0.000 0.316 11 V C -0.339 175.710 176.094 -0.076 0.000 1.160 11 V CA -1.279 60.959 62.300 -0.103 0.000 1.044 11 V CB 1.265 32.957 31.823 -0.219 0.000 1.136 11 V HN 0.492 nan 8.190 nan 0.000 0.455 12 K N 2.677 123.033 120.400 -0.072 0.000 2.395 12 K HA 0.074 4.394 4.320 0.000 0.000 0.283 12 K C 0.380 176.997 176.600 0.028 0.000 1.068 12 K CA 0.360 56.639 56.287 -0.014 0.000 1.039 12 K CB -0.230 32.269 32.500 -0.002 0.000 0.924 12 K HN 0.888 nan 8.250 nan 0.000 0.468 13 E N 5.003 125.224 120.200 0.034 0.000 2.417 13 E HA -0.083 4.268 4.350 0.000 0.000 0.261 13 E C -0.580 176.072 176.600 0.087 0.000 1.000 13 E CA 0.007 56.431 56.400 0.040 0.000 0.919 13 E CB -0.045 29.673 29.700 0.030 0.000 0.955 13 E HN 0.634 nan 8.360 nan 0.000 0.455 14 N N 1.906 120.649 118.700 0.071 0.000 2.714 14 N HA -0.261 4.480 4.740 0.000 0.000 0.252 14 N C -0.593 174.993 175.510 0.126 0.000 1.014 14 N CA 0.608 53.703 53.050 0.075 0.000 0.735 14 N CB -1.822 36.692 38.487 0.045 0.000 0.924 14 N HN 0.628 nan 8.380 nan 0.000 0.540 15 F N 1.454 121.434 119.950 0.048 0.000 2.593 15 F HA -0.064 4.463 4.527 0.001 0.000 0.393 15 F C 0.890 176.769 175.800 0.132 0.000 1.037 15 F CA 0.158 58.224 58.000 0.109 0.000 1.195 15 F CB 0.415 39.431 39.000 0.027 0.000 1.034 15 F HN 0.051 nan 8.300 nan 0.000 0.552 16 D N 7.011 127.005 120.400 -0.676 0.000 2.359 16 D HA 0.095 4.736 4.640 0.000 0.000 0.230 16 D C 0.699 176.445 176.300 -0.924 0.000 1.118 16 D CA -0.184 53.444 54.000 -0.620 0.000 0.844 16 D CB 1.318 41.791 40.800 -0.545 0.000 1.059 16 D HN 0.691 nan 8.370 nan 0.000 0.493 17 K N 2.223 122.255 120.400 -0.614 0.000 2.097 17 K HA -0.135 4.186 4.320 0.000 0.000 0.206 17 K C 1.740 178.298 176.600 -0.070 0.000 1.049 17 K CA 1.208 57.316 56.287 -0.299 0.000 0.933 17 K CB 0.146 32.640 32.500 -0.009 0.000 0.717 17 K HN 0.459 nan 8.250 nan 0.000 0.442 18 A N 1.078 123.835 122.820 -0.106 0.000 1.969 18 A HA -0.119 4.201 4.320 0.000 0.000 0.218 18 A C 1.938 179.487 177.584 -0.057 0.000 1.169 18 A CA 1.104 53.109 52.037 -0.053 0.000 0.635 18 A CB -0.249 18.704 19.000 -0.078 0.000 0.810 18 A HN 0.190 nan 8.150 nan 0.000 0.445 19 R N -2.409 117.987 120.500 -0.173 0.000 2.236 19 R HA 0.072 4.412 4.340 0.000 0.000 0.208 19 R C 1.316 177.753 176.300 0.228 0.000 1.036 19 R CA 0.751 56.739 56.100 -0.186 0.000 1.001 19 R CB -0.202 29.614 30.300 -0.807 0.000 0.896 19 R HN 0.608 nan 8.270 nan 0.000 0.464 20 F N 0.803 120.876 119.950 0.204 0.000 2.797 20 F HA 0.174 4.702 4.527 0.000 0.000 0.302 20 F C 0.407 176.396 175.800 0.315 0.000 1.130 20 F CA -0.100 58.154 58.000 0.423 0.000 1.387 20 F CB 0.477 39.755 39.000 0.463 0.000 1.107 20 F HN -0.241 nan 8.300 nan 0.000 0.577 21 S N 0.872 116.706 115.700 0.225 0.000 2.560 21 S HA 0.475 4.945 4.470 0.000 0.000 0.284 21 S C 0.437 175.030 174.600 -0.011 0.000 1.327 21 S CA 0.586 58.869 58.200 0.139 0.000 1.055 21 S CB 0.341 63.589 63.200 0.079 0.000 0.868 21 S HN 0.796 nan 8.310 nan 0.000 0.506 22 G N 2.029 110.825 108.800 -0.007 0.000 2.352 22 G HA2 -0.070 3.890 3.960 0.000 0.000 0.324 22 G HA3 -0.070 3.890 3.960 0.000 0.000 0.324 22 G C -0.768 174.011 174.900 -0.201 0.000 1.249 22 G CA -0.788 44.228 45.100 -0.141 0.000 1.053 22 G HN 0.719 nan 8.290 nan 0.000 0.492 23 T N 0.862 115.224 114.554 -0.321 0.000 2.761 23 T HA 0.499 4.849 4.350 0.000 0.000 0.296 23 T C -0.702 173.665 174.700 -0.556 0.000 0.934 23 T CA 0.593 62.466 62.100 -0.379 0.000 1.091 23 T CB 0.450 69.100 68.868 -0.363 0.000 0.896 23 T HN 0.460 nan 8.240 nan 0.000 0.515 24 W N 2.272 123.351 121.300 -0.368 0.000 2.656 24 W HA 0.504 5.164 4.660 0.000 0.000 0.327 24 W C -0.951 175.452 176.519 -0.193 0.000 1.041 24 W CA -1.107 56.075 57.345 -0.272 0.000 1.229 24 W CB 1.239 30.392 29.460 -0.512 0.000 1.397 24 W HN 0.593 nan 8.180 nan 0.000 0.479 25 Y N 2.458 123.041 120.300 0.471 0.000 2.335 25 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 25 Y C 0.637 176.851 175.900 0.524 0.000 0.987 25 Y CA -1.090 57.226 58.100 0.361 0.000 1.140 25 Y CB 0.999 39.523 38.460 0.106 0.000 1.173 25 Y HN 0.445 nan 8.280 nan 0.000 0.486 26 A N 4.901 128.099 122.820 0.631 0.000 2.409 26 A HA 0.224 4.545 4.320 0.000 0.000 0.267 26 A C 0.827 178.673 177.584 0.436 0.000 1.127 26 A CA -0.294 51.964 52.037 0.368 0.000 0.795 26 A CB 0.434 19.575 19.000 0.235 0.000 1.061 26 A HN 1.057 nan 8.150 nan 0.000 0.502 27 M N 1.539 121.317 119.600 0.296 0.000 2.556 27 M HA 0.287 4.767 4.480 0.000 0.000 0.264 27 M C 0.640 177.051 176.300 0.186 0.000 1.163 27 M CA 1.270 56.723 55.300 0.255 0.000 1.186 27 M CB 0.214 32.933 32.600 0.199 0.000 1.321 27 M HN 0.822 nan 8.290 nan 0.000 0.485 28 A N 0.664 123.582 122.820 0.164 0.000 2.556 28 A HA 0.680 5.001 4.320 0.000 0.000 0.294 28 A C -1.092 176.628 177.584 0.228 0.000 1.091 28 A CA -0.653 51.486 52.037 0.169 0.000 0.704 28 A CB 1.942 21.001 19.000 0.098 0.000 1.300 28 A HN 0.229 nan 8.150 nan 0.000 0.406 29 K N 0.708 121.244 120.400 0.227 0.000 2.546 29 K HA 0.463 4.783 4.320 0.000 0.000 0.264 29 K C -1.725 174.776 176.600 -0.165 0.000 0.937 29 K CA -0.692 55.596 56.287 0.001 0.000 0.833 29 K CB 1.732 34.167 32.500 -0.108 0.000 1.378 29 K HN 0.455 nan 8.250 nan 0.000 0.432 30 K N 3.088 123.210 120.400 -0.463 0.000 2.425 30 K HA 0.269 4.589 4.320 0.000 0.000 0.259 30 K C -1.501 174.857 176.600 -0.404 0.000 0.978 30 K CA -0.444 55.478 56.287 -0.607 0.000 0.883 30 K CB 1.123 33.042 32.500 -0.968 0.000 1.110 30 K HN 0.683 nan 8.250 nan 0.000 0.436 31 D N 5.088 125.301 120.400 -0.312 0.000 2.345 31 D HA 0.206 4.846 4.640 0.000 0.000 0.247 31 D C -1.805 174.239 176.300 -0.427 0.000 1.108 31 D CA -0.760 53.018 54.000 -0.369 0.000 0.894 31 D CB 0.944 41.643 40.800 -0.168 0.000 1.203 31 D HN 0.291 nan 8.370 nan 0.000 0.430 32 P HA 0.128 nan 4.420 nan 0.000 0.323 32 P C -0.517 176.632 177.300 -0.253 0.000 1.309 32 P CA -0.530 62.342 63.100 -0.380 0.000 0.739 32 P CB 0.653 32.101 31.700 -0.420 0.000 1.454 33 E N -1.259 118.842 120.200 -0.164 0.000 2.343 33 E HA 0.418 4.769 4.350 0.000 0.000 0.269 33 E C 0.475 177.028 176.600 -0.079 0.000 1.047 33 E CA 0.025 56.364 56.400 -0.101 0.000 0.874 33 E CB 0.145 29.804 29.700 -0.069 0.000 1.033 33 E HN 0.744 nan 8.360 nan 0.000 0.409 34 G N 1.859 110.632 108.800 -0.045 0.000 2.645 34 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 34 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 34 G C -0.563 174.344 174.900 0.012 0.000 1.322 34 G CA -0.259 44.834 45.100 -0.012 0.000 0.898 34 G HN 0.601 nan 8.290 nan 0.000 0.573 35 L N 0.291 121.542 121.223 0.047 0.000 2.559 35 L HA 0.652 4.992 4.340 0.000 0.000 0.274 35 L C 0.100 177.079 176.870 0.181 0.000 1.205 35 L CA 0.912 55.806 54.840 0.091 0.000 0.907 35 L CB -0.184 41.923 42.059 0.080 0.000 1.153 35 L HN 0.692 nan 8.230 nan 0.000 0.490 36 F N 3.516 123.439 119.950 -0.044 0.000 2.745 36 F HA 0.489 5.016 4.527 0.000 0.000 0.316 36 F C -1.020 174.759 175.800 -0.036 0.000 1.155 36 F CA -1.364 56.588 58.000 -0.080 0.000 0.937 36 F CB 1.211 40.117 39.000 -0.157 0.000 1.361 36 F HN 0.154 nan 8.300 nan 0.000 0.472 37 L N 2.951 123.898 121.223 -0.460 0.000 2.410 37 L HA 0.133 4.474 4.340 0.000 0.000 0.273 37 L C 0.513 177.280 176.870 -0.171 0.000 1.152 37 L CA 0.082 54.740 54.840 -0.303 0.000 0.855 37 L CB 0.909 42.741 42.059 -0.377 0.000 1.129 37 L HN 0.724 nan 8.230 nan 0.000 0.463 38 Q N 1.684 121.444 119.800 -0.066 0.000 1.961 38 Q HA -0.039 4.302 4.340 0.000 0.000 0.197 38 Q C -0.240 175.738 176.000 -0.037 0.000 0.977 38 Q CA 1.532 57.315 55.803 -0.034 0.000 0.830 38 Q CB 0.311 29.028 28.738 -0.036 0.000 0.896 38 Q HN 0.901 nan 8.270 nan 0.000 0.437 39 D N -3.529 116.843 120.400 -0.047 0.000 2.825 39 D HA 0.263 4.903 4.640 0.000 0.000 0.327 39 D C -0.940 175.319 176.300 -0.068 0.000 1.277 39 D CA -0.686 53.264 54.000 -0.083 0.000 0.950 39 D CB 0.095 40.833 40.800 -0.103 0.000 1.438 39 D HN 0.022 nan 8.370 nan 0.000 0.526 40 N N -1.001 117.594 118.700 -0.175 0.000 2.754 40 N HA -0.140 4.601 4.740 0.000 0.000 0.248 40 N C -0.813 174.771 175.510 0.124 0.000 1.093 40 N CA 0.552 53.596 53.050 -0.010 0.000 0.699 40 N CB -1.226 37.328 38.487 0.111 0.000 1.016 40 N HN 0.514 nan 8.380 nan 0.000 0.552 41 I N 0.775 121.415 120.570 0.116 0.000 2.325 41 I HA 0.279 4.449 4.170 0.000 0.000 0.291 41 I C 0.402 176.711 176.117 0.320 0.000 1.019 41 I CA -0.516 60.895 61.300 0.186 0.000 1.302 41 I CB 1.321 39.418 38.000 0.162 0.000 1.401 41 I HN -0.261 nan 8.210 nan 0.000 0.485 42 V N 5.840 125.857 119.914 0.173 0.000 2.524 42 V HA 0.618 4.738 4.120 0.000 0.000 0.297 42 V C 0.038 176.115 176.094 -0.029 0.000 1.035 42 V CA -0.549 61.790 62.300 0.065 0.000 0.867 42 V CB 1.611 33.419 31.823 -0.026 0.000 1.004 42 V HN 0.837 nan 8.190 nan 0.000 0.426 43 A N 3.435 126.230 122.820 -0.042 0.000 2.320 43 A HA 0.935 5.255 4.320 0.000 0.000 0.334 43 A C -0.507 176.991 177.584 -0.143 0.000 1.147 43 A CA -0.547 51.409 52.037 -0.134 0.000 0.820 43 A CB 1.552 20.463 19.000 -0.148 0.000 1.218 43 A HN 0.833 nan 8.150 nan 0.000 0.482 44 E N 0.916 120.981 120.200 -0.225 0.000 2.267 44 E HA 0.542 4.892 4.350 0.000 0.000 0.248 44 E C -1.837 174.624 176.600 -0.232 0.000 0.899 44 E CA -0.168 56.137 56.400 -0.159 0.000 0.764 44 E CB 0.298 29.908 29.700 -0.150 0.000 1.227 44 E HN 0.398 nan 8.360 nan 0.000 0.421 45 F N 2.200 122.124 119.950 -0.043 0.000 2.384 45 F HA 0.557 5.084 4.527 0.000 0.000 0.338 45 F C 0.639 176.448 175.800 0.016 0.000 1.103 45 F CA 0.103 58.114 58.000 0.018 0.000 1.157 45 F CB 1.816 40.864 39.000 0.080 0.000 1.167 45 F HN 0.299 nan 8.300 nan 0.000 0.529 46 S N 2.113 117.919 115.700 0.177 0.000 2.536 46 S HA 0.660 5.131 4.470 0.000 0.000 0.271 46 S C -1.886 172.785 174.600 0.118 0.000 1.134 46 S CA -0.672 57.590 58.200 0.103 0.000 0.897 46 S CB 1.583 64.800 63.200 0.029 0.000 1.094 46 S HN 0.529 nan 8.310 nan 0.000 0.473 47 V N 4.544 124.511 119.914 0.088 0.000 2.483 47 V HA 0.564 4.685 4.120 0.000 0.000 0.297 47 V C -0.750 175.377 176.094 0.055 0.000 1.027 47 V CA -0.720 61.628 62.300 0.079 0.000 0.855 47 V CB 1.440 33.307 31.823 0.073 0.000 0.995 47 V HN 1.067 nan 8.190 nan 0.000 0.424 48 D N 4.047 124.482 120.400 0.057 0.000 2.398 48 D HA 0.086 4.726 4.640 0.000 0.000 0.264 48 D C 1.053 177.375 176.300 0.037 0.000 1.263 48 D CA -0.078 53.948 54.000 0.043 0.000 1.037 48 D CB 0.389 41.217 40.800 0.046 0.000 1.101 48 D HN 0.477 nan 8.370 nan 0.000 0.551 49 E N -1.067 119.151 120.200 0.030 0.000 2.204 49 E HA -0.145 4.205 4.350 0.000 0.000 0.195 49 E C 1.198 177.816 176.600 0.029 0.000 0.990 49 E CA 1.447 57.862 56.400 0.024 0.000 0.821 49 E CB -0.277 29.435 29.700 0.019 0.000 0.750 49 E HN 0.651 nan 8.360 nan 0.000 0.477 50 T N -2.706 111.871 114.554 0.038 0.000 3.169 50 T HA 0.324 4.674 4.350 0.000 0.000 0.250 50 T C 1.282 176.016 174.700 0.056 0.000 1.111 50 T CA 0.498 62.624 62.100 0.044 0.000 1.010 50 T CB 0.343 69.239 68.868 0.048 0.000 0.984 50 T HN 0.234 nan 8.240 nan 0.000 0.537 51 G N 1.348 110.183 108.800 0.059 0.000 2.157 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 51 G C -0.036 174.927 174.900 0.104 0.000 0.979 51 G CA 0.014 45.158 45.100 0.074 0.000 0.650 51 G HN 0.867 nan 8.290 nan 0.000 0.529 52 Q N 0.545 120.406 119.800 0.102 0.000 2.295 52 Q HA 0.670 5.011 4.340 0.000 0.000 0.259 52 Q C 0.419 176.494 176.000 0.126 0.000 0.976 52 Q CA -0.353 55.526 55.803 0.126 0.000 0.923 52 Q CB 0.622 29.427 28.738 0.112 0.000 1.185 52 Q HN 0.482 nan 8.270 nan 0.000 0.410 53 M N 3.689 123.377 119.600 0.146 0.000 2.264 53 M HA 0.472 4.953 4.480 0.000 0.000 0.352 53 M C -0.910 175.560 176.300 0.285 0.000 1.173 53 M CA -0.166 55.224 55.300 0.151 0.000 1.075 53 M CB 1.139 33.733 32.600 -0.010 0.000 1.621 53 M HN 0.997 nan 8.290 nan 0.000 0.457 54 S N 3.185 119.019 115.700 0.224 0.000 2.810 54 S HA 1.037 5.507 4.470 0.000 0.000 0.315 54 S C -1.021 173.618 174.600 0.066 0.000 1.138 54 S CA -0.687 57.610 58.200 0.162 0.000 0.889 54 S CB 1.934 65.153 63.200 0.032 0.000 1.236 54 S HN 0.997 nan 8.310 nan 0.000 0.548 55 A N 0.435 123.167 122.820 -0.145 0.000 2.608 55 A HA 0.793 5.114 4.320 0.000 0.000 0.292 55 A C -0.587 176.777 177.584 -0.367 0.000 1.066 55 A CA -0.451 51.327 52.037 -0.432 0.000 0.676 55 A CB 0.994 19.479 19.000 -0.858 0.000 1.277 55 A HN 1.610 nan 8.150 nan 0.000 0.413 56 T N -0.880 113.462 114.554 -0.353 0.000 2.863 56 T HA 0.868 5.218 4.350 0.000 0.000 0.285 56 T C -0.266 174.276 174.700 -0.264 0.000 1.009 56 T CA -0.019 61.915 62.100 -0.277 0.000 0.989 56 T CB 1.713 70.464 68.868 -0.195 0.000 1.004 56 T HN 2.143 nan 8.240 nan 0.000 0.455 57 A N 2.296 124.986 122.820 -0.216 0.000 2.365 57 A HA 0.805 5.125 4.320 0.000 0.000 0.318 57 A C -0.403 177.116 177.584 -0.108 0.000 1.091 57 A CA -1.004 50.937 52.037 -0.159 0.000 0.763 57 A CB 1.558 20.463 19.000 -0.157 0.000 1.248 57 A HN 0.980 nan 8.150 nan 0.000 0.442 58 K N 1.306 121.669 120.400 -0.062 0.000 2.259 58 K HA 0.712 5.032 4.320 0.000 0.000 0.252 58 K C -0.257 176.349 176.600 0.009 0.000 0.936 58 K CA -0.166 56.108 56.287 -0.022 0.000 0.810 58 K CB 1.948 34.444 32.500 -0.007 0.000 1.143 58 K HN 1.253 nan 8.250 nan 0.000 0.427 59 G N 2.196 111.011 108.800 0.026 0.000 2.489 59 G HA2 0.213 4.173 3.960 0.000 0.000 0.291 59 G HA3 0.213 4.173 3.960 0.000 0.000 0.291 59 G C -1.947 172.994 174.900 0.068 0.000 1.487 59 G CA -0.918 44.206 45.100 0.040 0.000 0.795 59 G HN 0.565 nan 8.290 nan 0.000 0.513 60 R N 0.193 120.739 120.500 0.077 0.000 2.312 60 R HA 0.661 5.001 4.340 0.000 0.000 0.311 60 R C -0.848 175.477 176.300 0.041 0.000 1.004 60 R CA -0.362 55.800 56.100 0.103 0.000 0.902 60 R CB 1.289 31.633 30.300 0.074 0.000 1.073 60 R HN 0.342 nan 8.270 nan 0.000 0.457 61 V N 4.449 124.408 119.914 0.074 0.000 2.680 61 V HA 0.460 4.580 4.120 0.000 0.000 0.309 61 V C -0.119 176.023 176.094 0.079 0.000 1.052 61 V CA -0.986 61.351 62.300 0.061 0.000 0.908 61 V CB 1.814 33.689 31.823 0.087 0.000 1.001 61 V HN 0.731 nan 8.190 nan 0.000 0.431 62 R N 3.284 123.816 120.500 0.054 0.000 2.215 62 R HA 0.436 4.776 4.340 0.000 0.000 0.337 62 R C -0.778 175.560 176.300 0.064 0.000 1.010 62 R CA -0.598 55.540 56.100 0.063 0.000 0.871 62 R CB 0.551 30.868 30.300 0.028 0.000 1.134 62 R HN 0.532 nan 8.270 nan 0.000 0.477 63 L N 4.354 125.628 121.223 0.084 0.000 2.452 63 L HA -0.034 4.306 4.340 0.000 0.000 0.267 63 L C 1.664 178.506 176.870 -0.047 0.000 1.188 63 L CA 0.337 55.184 54.840 0.011 0.000 0.821 63 L CB 0.703 42.738 42.059 -0.041 0.000 1.102 63 L HN 0.735 nan 8.230 nan 0.000 0.470 64 L N 2.729 123.898 121.223 -0.091 0.000 2.089 64 L HA -0.271 4.069 4.340 0.000 0.000 0.213 64 L C 1.995 178.792 176.870 -0.122 0.000 1.079 64 L CA 1.818 56.602 54.840 -0.093 0.000 0.758 64 L CB -1.139 40.861 42.059 -0.098 0.000 0.891 64 L HN 0.783 nan 8.230 nan 0.000 0.433 65 N N -0.081 118.472 118.700 -0.245 0.000 2.519 65 N HA -0.227 4.514 4.740 0.000 0.000 0.186 65 N C 0.338 175.798 175.510 -0.084 0.000 1.062 65 N CA 0.831 53.693 53.050 -0.314 0.000 0.910 65 N CB -0.714 37.284 38.487 -0.815 0.000 0.958 65 N HN 0.309 nan 8.380 nan 0.000 0.445 66 N N -1.797 116.911 118.700 0.014 0.000 2.929 66 N HA -0.133 4.607 4.740 0.000 0.000 0.246 66 N C -1.421 174.306 175.510 0.361 0.000 1.111 66 N CA 0.329 53.465 53.050 0.144 0.000 0.679 66 N CB -1.552 37.002 38.487 0.112 0.000 1.008 66 N HN 0.473 nan 8.380 nan 0.000 0.559 67 W N -0.136 121.143 121.300 -0.034 0.000 2.129 67 W HA 0.279 4.940 4.660 0.000 0.000 0.349 67 W C 0.379 176.899 176.519 0.003 0.000 1.279 67 W CA -0.431 56.898 57.345 -0.027 0.000 1.306 67 W CB 0.631 30.048 29.460 -0.072 0.000 1.140 67 W HN 0.057 nan 8.180 nan 0.000 0.613 68 D N 1.628 122.161 120.400 0.221 0.000 2.613 68 D HA 0.128 4.768 4.640 0.000 0.000 0.312 68 D C -0.615 175.844 176.300 0.266 0.000 1.202 68 D CA -0.137 53.966 54.000 0.171 0.000 0.825 68 D CB 0.552 41.391 40.800 0.066 0.000 1.113 68 D HN 0.056 nan 8.370 nan 0.000 0.502 69 V N -1.016 119.053 119.914 0.259 0.000 2.686 69 V HA 0.361 4.482 4.120 0.000 0.000 0.295 69 V C 0.540 176.792 176.094 0.264 0.000 1.055 69 V CA -0.784 61.679 62.300 0.271 0.000 1.050 69 V CB 1.130 33.181 31.823 0.381 0.000 0.984 69 V HN 0.334 nan 8.190 nan 0.000 0.482 70 c N 5.758 124.487 118.600 0.216 0.000 2.256 70 c HA 0.720 5.290 4.570 0.000 0.000 0.333 70 c C 1.096 175.258 174.090 0.120 0.000 1.183 70 c CA -0.234 56.192 56.329 0.161 0.000 1.692 70 c CB -0.860 41.699 42.510 0.082 0.000 2.274 70 c HN 1.172 nan 8.230 nan 0.000 0.509 71 A N 3.736 126.619 122.820 0.106 0.000 2.409 71 A HA 0.408 4.728 4.320 0.000 0.000 0.262 71 A C -0.007 177.581 177.584 0.006 0.000 1.113 71 A CA 0.023 52.098 52.037 0.064 0.000 0.790 71 A CB 0.229 19.261 19.000 0.054 0.000 1.046 71 A HN 0.819 nan 8.150 nan 0.000 0.496 72 D N 3.638 124.022 120.400 -0.026 0.000 2.460 72 D HA 0.334 4.975 4.640 0.000 0.000 0.232 72 D C -0.419 175.822 176.300 -0.100 0.000 1.079 72 D CA -0.049 53.915 54.000 -0.060 0.000 0.864 72 D CB 1.114 41.883 40.800 -0.053 0.000 1.048 72 D HN 0.349 nan 8.370 nan 0.000 0.523 73 M N 1.563 121.086 119.600 -0.129 0.000 2.363 73 M HA 0.405 4.885 4.480 0.000 0.000 0.343 73 M C -0.127 175.988 176.300 -0.308 0.000 1.165 73 M CA -1.048 54.138 55.300 -0.190 0.000 1.046 73 M CB 1.794 34.306 32.600 -0.146 0.000 1.648 73 M HN -0.051 nan 8.290 nan 0.000 0.452 74 V N 1.068 120.664 119.914 -0.530 0.000 2.540 74 V HA 0.891 5.011 4.120 0.000 0.000 0.302 74 V C 0.293 175.815 176.094 -0.953 0.000 1.035 74 V CA -0.832 61.024 62.300 -0.739 0.000 0.873 74 V CB 1.748 33.012 31.823 -0.931 0.000 0.992 74 V HN 1.002 nan 8.190 nan 0.000 0.428 75 G N 1.737 110.125 108.800 -0.687 0.000 2.590 75 G HA2 0.679 4.639 3.960 0.000 0.000 0.310 75 G HA3 0.679 4.639 3.960 0.000 0.000 0.310 75 G C -0.407 174.133 174.900 -0.599 0.000 1.347 75 G CA -0.448 44.254 45.100 -0.662 0.000 0.963 75 G HN 0.806 nan 8.290 nan 0.000 0.494 76 T N -0.847 113.444 114.554 -0.439 0.000 2.855 76 T HA 0.738 5.088 4.350 0.000 0.000 0.281 76 T C -0.863 173.637 174.700 -0.334 0.000 1.007 76 T CA -0.704 61.278 62.100 -0.197 0.000 1.009 76 T CB 1.382 70.315 68.868 0.110 0.000 0.983 76 T HN 0.198 nan 8.240 nan 0.000 0.455 77 F N 0.898 120.873 119.950 0.043 0.000 2.467 77 F HA 0.473 5.000 4.527 0.000 0.000 0.336 77 F C 0.788 176.693 175.800 0.175 0.000 1.123 77 F CA -0.855 57.189 58.000 0.073 0.000 0.964 77 F CB 2.131 41.033 39.000 -0.164 0.000 1.136 77 F HN 0.525 nan 8.300 nan 0.000 0.447 78 T N 2.636 117.447 114.554 0.429 0.000 2.744 78 T HA 0.228 4.578 4.350 0.000 0.000 0.291 78 T C -0.603 174.381 174.700 0.473 0.000 0.957 78 T CA -0.646 61.672 62.100 0.362 0.000 1.002 78 T CB 0.322 69.342 68.868 0.254 0.000 0.919 78 T HN 0.399 nan 8.240 nan 0.000 0.468 79 D N 2.486 123.124 120.400 0.398 0.000 2.382 79 D HA 0.377 5.017 4.640 0.000 0.000 0.245 79 D C 0.938 177.312 176.300 0.122 0.000 1.120 79 D CA 0.097 54.269 54.000 0.287 0.000 0.890 79 D CB 0.773 41.712 40.800 0.232 0.000 1.201 79 D HN 0.557 nan 8.370 nan 0.000 0.433 80 T N -2.032 112.515 114.554 -0.011 0.000 2.841 80 T HA 0.244 4.594 4.350 0.000 0.000 0.276 80 T C 0.954 175.622 174.700 -0.053 0.000 1.003 80 T CA -0.802 61.286 62.100 -0.020 0.000 0.995 80 T CB 1.237 70.080 68.868 -0.042 0.000 1.260 80 T HN 0.423 nan 8.240 nan 0.000 0.581 81 E N 0.129 120.301 120.200 -0.048 0.000 2.511 81 E HA -0.067 4.284 4.350 0.000 0.000 0.196 81 E C -0.241 176.305 176.600 -0.089 0.000 1.066 81 E CA 0.330 56.700 56.400 -0.050 0.000 0.871 81 E CB -0.050 29.629 29.700 -0.034 0.000 0.863 81 E HN 0.652 nan 8.360 nan 0.000 0.520 82 D N 1.753 122.063 120.400 -0.149 0.000 2.303 82 D HA 0.138 4.778 4.640 0.000 0.000 0.236 82 D C -1.680 174.473 176.300 -0.245 0.000 1.068 82 D CA -2.333 51.548 54.000 -0.198 0.000 0.830 82 D CB 2.069 42.697 40.800 -0.285 0.000 1.109 82 D HN -0.135 nan 8.370 nan 0.000 0.496 83 P HA -0.074 nan 4.420 nan 0.000 0.220 83 P C 0.729 177.919 177.300 -0.183 0.000 1.148 83 P CA 0.600 63.636 63.100 -0.107 0.000 0.803 83 P CB 0.325 32.045 31.700 0.034 0.000 0.782 84 A N -0.726 121.943 122.820 -0.251 0.000 2.275 84 A HA 0.090 4.410 4.320 0.000 0.000 0.212 84 A C 0.859 178.128 177.584 -0.525 0.000 1.201 84 A CA 0.211 52.030 52.037 -0.362 0.000 0.843 84 A CB -0.391 18.455 19.000 -0.257 0.000 0.873 84 A HN 0.146 nan 8.150 nan 0.000 0.492 85 K N 0.010 120.012 120.400 -0.662 0.000 2.307 85 K HA 0.604 4.924 4.320 0.000 0.000 0.263 85 K C -1.588 174.737 176.600 -0.458 0.000 0.973 85 K CA -0.228 55.801 56.287 -0.429 0.000 0.846 85 K CB 1.307 33.471 32.500 -0.559 0.000 1.100 85 K HN 0.216 nan 8.250 nan 0.000 0.438 86 F N 1.019 121.157 119.950 0.313 0.000 2.575 86 F HA 0.475 5.003 4.527 0.000 0.000 0.330 86 F C 0.142 176.184 175.800 0.403 0.000 1.056 86 F CA -1.143 57.064 58.000 0.344 0.000 0.964 86 F CB 1.369 40.612 39.000 0.405 0.000 1.258 86 F HN 0.101 nan 8.300 nan 0.000 0.484 87 K N 1.542 122.266 120.400 0.540 0.000 2.206 87 K HA 0.537 4.857 4.320 0.000 0.000 0.264 87 K C -1.061 175.761 176.600 0.370 0.000 0.967 87 K CA -0.416 56.106 56.287 0.391 0.000 0.844 87 K CB 1.540 34.203 32.500 0.272 0.000 1.099 87 K HN 0.641 nan 8.250 nan 0.000 0.441 88 M N 3.496 123.265 119.600 0.282 0.000 2.134 88 M HA 0.314 4.795 4.480 0.000 0.000 0.310 88 M C -1.190 175.176 176.300 0.110 0.000 0.966 88 M CA -0.661 54.650 55.300 0.019 0.000 0.922 88 M CB 0.866 33.441 32.600 -0.042 0.000 1.537 88 M HN 0.412 nan 8.290 nan 0.000 0.424 89 K N 5.211 125.645 120.400 0.057 0.000 2.201 89 K HA 0.403 4.723 4.320 0.000 0.000 0.278 89 K C -1.896 174.831 176.600 0.212 0.000 1.027 89 K CA -0.330 56.061 56.287 0.173 0.000 0.909 89 K CB 0.789 33.419 32.500 0.216 0.000 1.062 89 K HN 0.669 nan 8.250 nan 0.000 0.465 90 Y N 1.509 121.899 120.300 0.151 0.000 2.581 90 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 90 Y C -1.648 174.401 175.900 0.248 0.000 1.036 90 Y CA -1.319 56.760 58.100 -0.034 0.000 1.042 90 Y CB 0.939 39.322 38.460 -0.130 0.000 1.289 90 Y HN 0.713 nan 8.280 nan 0.000 0.471 91 W N 0.717 122.034 121.300 0.027 0.000 3.146 91 W HA 0.832 5.492 4.660 0.000 0.000 0.319 91 W C -1.113 175.415 176.519 0.015 0.000 1.258 91 W CA -1.810 55.512 57.345 -0.038 0.000 1.189 91 W CB 1.013 30.421 29.460 -0.087 0.000 1.412 91 W HN 0.886 nan 8.180 nan 0.000 0.567 92 G N 0.344 109.228 108.800 0.139 0.000 2.437 92 G HA2 0.431 4.391 3.960 0.000 0.000 0.319 92 G HA3 0.431 4.391 3.960 0.000 0.000 0.319 92 G C 0.444 175.366 174.900 0.038 0.000 1.158 92 G CA -0.393 44.708 45.100 0.002 0.000 0.899 92 G HN 1.389 nan 8.290 nan 0.000 0.502 93 V N -1.276 118.618 119.914 -0.034 0.000 2.667 93 V HA 0.317 4.437 4.120 0.000 0.000 0.252 93 V C 1.439 177.489 176.094 -0.073 0.000 1.065 93 V CA 1.277 63.578 62.300 0.002 0.000 1.083 93 V CB -1.093 30.718 31.823 -0.020 0.000 0.692 93 V HN 0.865 nan 8.190 nan 0.000 0.468 94 A N 0.505 123.187 122.820 -0.231 0.000 2.327 94 A HA 0.595 4.916 4.320 0.000 0.000 0.283 94 A C 1.482 178.824 177.584 -0.404 0.000 1.127 94 A CA 0.384 52.144 52.037 -0.461 0.000 0.810 94 A CB 0.939 19.268 19.000 -1.118 0.000 1.066 94 A HN 0.393 nan 8.150 nan 0.000 0.492 95 S N 1.052 116.593 115.700 -0.265 0.000 2.368 95 S HA -0.180 4.290 4.470 0.000 0.000 0.225 95 S C 1.390 175.978 174.600 -0.020 0.000 1.030 95 S CA 2.053 60.204 58.200 -0.082 0.000 0.999 95 S CB -0.673 62.534 63.200 0.012 0.000 0.844 95 S HN 0.921 nan 8.310 nan 0.000 0.459 96 F N 1.497 121.484 119.950 0.062 0.000 2.451 96 F HA 0.276 4.803 4.527 0.001 0.000 0.299 96 F C 0.539 176.378 175.800 0.065 0.000 1.101 96 F CA -0.226 57.806 58.000 0.053 0.000 1.436 96 F CB -1.038 37.995 39.000 0.055 0.000 1.074 96 F HN 0.002 nan 8.300 nan 0.000 0.553 97 L N 1.486 122.698 121.223 -0.019 0.000 2.395 97 L HA 0.201 4.542 4.340 0.000 0.000 0.269 97 L C 0.640 177.574 176.870 0.106 0.000 1.133 97 L CA -0.557 54.331 54.840 0.080 0.000 0.812 97 L CB 0.722 42.760 42.059 -0.034 0.000 1.125 97 L HN 0.136 nan 8.230 nan 0.000 0.452 98 Q N 2.717 122.612 119.800 0.159 0.000 2.300 98 Q HA 0.067 4.408 4.340 0.000 0.000 0.280 98 Q C -1.044 175.031 176.000 0.126 0.000 1.033 98 Q CA 0.405 56.308 55.803 0.167 0.000 0.903 98 Q CB 0.578 29.462 28.738 0.243 0.000 1.195 98 Q HN 0.437 nan 8.270 nan 0.000 0.386 99 K N 2.004 122.380 120.400 -0.040 0.000 2.156 99 K HA 0.816 5.136 4.320 0.000 0.000 0.254 99 K C -0.348 175.958 176.600 -0.490 0.000 0.950 99 K CA -0.580 55.552 56.287 -0.258 0.000 0.849 99 K CB 2.017 34.464 32.500 -0.088 0.000 1.100 99 K HN 0.771 nan 8.250 nan 0.000 0.434 100 G N 0.912 109.161 108.800 -0.918 0.000 2.489 100 G HA2 0.270 4.230 3.960 0.000 0.000 0.305 100 G HA3 0.270 4.230 3.960 0.000 0.000 0.305 100 G C -1.842 172.864 174.900 -0.324 0.000 1.311 100 G CA -0.762 44.023 45.100 -0.525 0.000 0.813 100 G HN 0.528 nan 8.290 nan 0.000 0.480 101 N N 0.129 118.853 118.700 0.040 0.000 2.500 101 N HA 0.524 5.264 4.740 0.000 0.000 0.291 101 N C -1.905 173.757 175.510 0.254 0.000 1.092 101 N CA -0.521 52.628 53.050 0.164 0.000 0.890 101 N CB 1.945 40.492 38.487 0.101 0.000 1.466 101 N HN 0.363 nan 8.380 nan 0.000 0.507 102 D N 0.716 121.317 120.400 0.335 0.000 2.490 102 D HA 0.276 4.916 4.640 0.000 0.000 0.232 102 D C -0.880 175.569 176.300 0.248 0.000 1.053 102 D CA -0.395 53.773 54.000 0.279 0.000 0.914 102 D CB 1.362 42.375 40.800 0.354 0.000 1.431 102 D HN 0.364 nan 8.370 nan 0.000 0.483 103 D N 0.049 120.531 120.400 0.136 0.000 2.372 103 D HA 0.148 4.789 4.640 0.000 0.000 0.243 103 D C -0.266 176.158 176.300 0.207 0.000 1.121 103 D CA 0.510 54.610 54.000 0.167 0.000 0.898 103 D CB 0.495 41.268 40.800 -0.044 0.000 1.202 103 D HN 0.305 nan 8.370 nan 0.000 0.428 104 H N 0.895 120.172 119.070 0.345 0.000 2.991 104 H HA 0.266 4.822 4.556 0.000 0.000 0.304 104 H C -1.250 174.406 175.328 0.547 0.000 1.040 104 H CA -0.777 55.512 56.048 0.403 0.000 1.410 104 H CB 0.371 30.515 29.762 0.636 0.000 1.529 104 H HN 0.204 nan 8.280 nan 0.000 0.509 105 W N 6.083 127.407 121.300 0.039 0.000 2.429 105 W HA 0.319 4.979 4.660 0.001 0.000 0.314 105 W C -0.721 175.715 176.519 -0.139 0.000 1.062 105 W CA -1.286 56.053 57.345 -0.010 0.000 1.211 105 W CB 0.723 30.215 29.460 0.053 0.000 1.305 105 W HN 0.450 nan 8.180 nan 0.000 0.476 106 I N 4.890 125.416 120.570 -0.073 0.000 2.278 106 I HA -0.002 4.169 4.170 0.000 0.000 0.296 106 I C 0.988 177.013 176.117 -0.154 0.000 1.121 106 I CA -0.345 60.764 61.300 -0.317 0.000 1.267 106 I CB -0.100 37.360 38.000 -0.900 0.000 1.447 106 I HN 0.206 nan 8.210 nan 0.000 0.509 107 V N 4.312 124.208 119.914 -0.031 0.000 2.358 107 V HA -0.099 4.022 4.120 0.000 0.000 0.246 107 V C 0.716 176.793 176.094 -0.028 0.000 1.047 107 V CA 1.594 63.891 62.300 -0.005 0.000 1.035 107 V CB -0.441 31.391 31.823 0.015 0.000 0.658 107 V HN 0.796 nan 8.190 nan 0.000 0.452 108 D N -2.533 117.856 120.400 -0.017 0.000 2.663 108 D HA 0.488 5.128 4.640 0.000 0.000 0.233 108 D C -0.941 175.330 176.300 -0.049 0.000 1.240 108 D CA 0.022 54.030 54.000 0.013 0.000 0.774 108 D CB 2.235 43.123 40.800 0.147 0.000 1.443 108 D HN 0.069 nan 8.370 nan 0.000 0.441 109 T N 0.115 114.525 114.554 -0.239 0.000 2.830 109 T HA 0.410 4.760 4.350 0.000 0.000 0.322 109 T C -1.470 172.795 174.700 -0.724 0.000 1.501 109 T CA -0.480 61.277 62.100 -0.571 0.000 1.036 109 T CB 1.092 69.766 68.868 -0.322 0.000 1.379 109 T HN 0.392 nan 8.240 nan 0.000 0.493 110 D N 1.399 121.283 120.400 -0.860 0.000 2.501 110 D HA 0.151 4.791 4.640 0.000 0.000 0.224 110 D C 0.644 176.871 176.300 -0.121 0.000 1.202 110 D CA -0.253 53.505 54.000 -0.405 0.000 0.829 110 D CB -0.366 40.293 40.800 -0.234 0.000 1.023 110 D HN 0.646 nan 8.370 nan 0.000 0.499 111 Y N 0.312 120.687 120.300 0.125 0.000 3.049 111 Y HA -0.330 4.220 4.550 0.001 0.000 0.478 111 Y C 1.104 177.079 175.900 0.125 0.000 1.177 111 Y CA 1.713 59.960 58.100 0.245 0.000 2.663 111 Y CB -1.543 36.997 38.460 0.133 0.000 0.854 111 Y HN 0.225 nan 8.280 nan 0.000 0.525 112 D N -1.512 118.987 120.400 0.165 0.000 2.407 112 D HA 0.209 4.849 4.640 0.000 0.000 0.208 112 D C 1.415 177.737 176.300 0.038 0.000 1.083 112 D CA 1.200 55.225 54.000 0.041 0.000 0.844 112 D CB 0.478 41.311 40.800 0.056 0.000 0.967 112 D HN 0.548 nan 8.370 nan 0.000 0.506 113 T N -1.086 113.557 114.554 0.148 0.000 3.340 113 T HA 0.084 4.435 4.350 0.000 0.000 0.272 113 T C -0.226 174.747 174.700 0.454 0.000 0.965 113 T CA -0.077 62.164 62.100 0.235 0.000 1.040 113 T CB 0.965 69.997 68.868 0.274 0.000 1.183 113 T HN 0.178 nan 8.240 nan 0.000 0.478 114 Y N 0.516 121.075 120.300 0.431 0.000 2.562 114 Y HA 0.860 5.410 4.550 0.001 0.000 0.345 114 Y C -1.372 174.642 175.900 0.189 0.000 1.045 114 Y CA -2.148 56.174 58.100 0.370 0.000 1.028 114 Y CB 1.105 39.670 38.460 0.175 0.000 1.297 114 Y HN 0.135 nan 8.280 nan 0.000 0.463 115 A N 2.044 124.894 122.820 0.051 0.000 2.475 115 A HA 0.827 5.148 4.320 0.000 0.000 0.301 115 A C -2.041 175.640 177.584 0.162 0.000 1.059 115 A CA -0.875 51.095 52.037 -0.112 0.000 0.710 115 A CB 1.754 20.419 19.000 -0.558 0.000 1.288 115 A HN 0.869 nan 8.150 nan 0.000 0.408 116 V N 2.838 122.834 119.914 0.137 0.000 2.443 116 V HA 0.477 4.597 4.120 0.000 0.000 0.293 116 V C -0.235 175.926 176.094 0.112 0.000 1.021 116 V CA -0.572 61.810 62.300 0.138 0.000 0.848 116 V CB 1.386 33.267 31.823 0.096 0.000 0.998 116 V HN 0.951 nan 8.190 nan 0.000 0.424 117 Q N 3.762 123.671 119.800 0.181 0.000 2.241 117 Q HA 0.558 4.898 4.340 0.000 0.000 0.262 117 Q C -2.086 174.010 176.000 0.159 0.000 1.014 117 Q CA -0.598 55.277 55.803 0.120 0.000 0.885 117 Q CB 2.683 31.544 28.738 0.205 0.000 1.311 117 Q HN 0.746 nan 8.270 nan 0.000 0.461 118 Y N -0.158 120.070 120.300 -0.119 0.000 2.558 118 Y HA 0.431 4.981 4.550 0.000 0.000 0.333 118 Y C -1.726 173.892 175.900 -0.471 0.000 1.125 118 Y CA -0.410 57.550 58.100 -0.234 0.000 1.039 118 Y CB 2.022 40.408 38.460 -0.122 0.000 1.331 118 Y HN 0.589 nan 8.280 nan 0.000 0.456 119 S N 4.730 119.680 115.700 -1.249 0.000 2.619 119 S HA 0.460 4.930 4.470 0.000 0.000 0.280 119 S C -1.758 172.044 174.600 -1.331 0.000 1.150 119 S CA -0.540 56.932 58.200 -1.213 0.000 0.978 119 S CB 0.725 63.169 63.200 -1.261 0.000 1.041 119 S HN 0.897 nan 8.310 nan 0.000 0.485 120 c N 6.741 124.743 118.600 -0.995 0.000 2.255 120 c HA 0.579 5.150 4.570 0.000 0.000 0.326 120 c C 1.565 175.445 174.090 -0.350 0.000 1.258 120 c CA -0.545 55.425 56.329 -0.598 0.000 1.676 120 c CB -0.368 41.951 42.510 -0.319 0.000 2.314 120 c HN 1.058 nan 8.230 nan 0.000 0.509 121 R N 2.715 123.070 120.500 -0.242 0.000 2.200 121 R HA 0.193 4.533 4.340 0.000 0.000 0.208 121 R C -0.365 175.895 176.300 -0.067 0.000 1.033 121 R CA 0.417 56.455 56.100 -0.103 0.000 1.000 121 R CB -0.012 30.262 30.300 -0.044 0.000 0.906 121 R HN 0.622 nan 8.270 nan 0.000 0.462 122 L N 0.390 121.565 121.223 -0.082 0.000 2.611 122 L HA 0.346 4.686 4.340 0.000 0.000 0.260 122 L C -1.893 174.949 176.870 -0.047 0.000 0.924 122 L CA -0.667 54.144 54.840 -0.048 0.000 0.901 122 L CB 1.769 43.807 42.059 -0.035 0.000 1.369 122 L HN -0.238 nan 8.230 nan 0.000 0.415 123 L N 4.556 125.761 121.223 -0.030 0.000 2.309 123 L HA 0.553 4.893 4.340 0.000 0.000 0.282 123 L C 0.441 177.300 176.870 -0.017 0.000 1.036 123 L CA -0.118 54.708 54.840 -0.023 0.000 0.806 123 L CB 1.204 43.254 42.059 -0.016 0.000 1.220 123 L HN 0.610 nan 8.230 nan 0.000 0.429 124 N N 1.785 120.476 118.700 -0.016 0.000 2.354 124 N HA 0.119 4.860 4.740 0.000 0.000 0.246 124 N C 0.782 176.284 175.510 -0.013 0.000 1.285 124 N CA -0.574 52.469 53.050 -0.013 0.000 0.925 124 N CB 0.838 39.318 38.487 -0.011 0.000 1.174 124 N HN 0.407 nan 8.380 nan 0.000 0.478 125 L N 0.955 122.172 121.223 -0.010 0.000 2.275 125 L HA -0.130 4.210 4.340 0.000 0.000 0.215 125 L C 1.471 178.335 176.870 -0.011 0.000 1.119 125 L CA 1.490 56.325 54.840 -0.009 0.000 0.790 125 L CB -1.365 40.690 42.059 -0.007 0.000 0.919 125 L HN 0.604 nan 8.230 nan 0.000 0.443 126 D N -1.247 119.145 120.400 -0.013 0.000 2.349 126 D HA 0.072 4.712 4.640 0.000 0.000 0.224 126 D C 1.610 177.894 176.300 -0.027 0.000 1.029 126 D CA 0.898 54.888 54.000 -0.017 0.000 0.879 126 D CB 0.069 40.861 40.800 -0.014 0.000 0.906 126 D HN 0.300 nan 8.370 nan 0.000 0.528 127 G N -0.114 108.668 108.800 -0.029 0.000 2.213 127 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 127 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 127 G C 0.617 175.476 174.900 -0.069 0.000 0.991 127 G CA 0.424 45.497 45.100 -0.045 0.000 0.629 127 G HN 0.787 nan 8.290 nan 0.000 0.517 128 T N -2.095 112.428 114.554 -0.052 0.000 2.732 128 T HA 0.482 4.833 4.350 0.000 0.000 0.287 128 T C 0.686 175.379 174.700 -0.012 0.000 0.993 128 T CA 0.157 62.233 62.100 -0.041 0.000 0.966 128 T CB 1.773 70.638 68.868 -0.005 0.000 1.047 128 T HN 1.112 nan 8.240 nan 0.000 0.527 129 c N 1.229 119.847 118.600 0.031 0.000 2.273 129 c HA 0.763 5.333 4.570 0.000 0.000 0.328 129 c C 1.517 175.611 174.090 0.006 0.000 1.275 129 c CA -0.113 56.233 56.329 0.028 0.000 1.704 129 c CB -0.799 41.774 42.510 0.106 0.000 2.326 129 c HN 1.032 nan 8.230 nan 0.000 0.517 130 A N 3.402 126.210 122.820 -0.021 0.000 2.178 130 A HA 0.232 4.552 4.320 0.000 0.000 0.211 130 A C 0.332 177.888 177.584 -0.047 0.000 1.157 130 A CA 0.831 52.851 52.037 -0.028 0.000 0.780 130 A CB -0.075 18.910 19.000 -0.026 0.000 0.828 130 A HN 0.878 nan 8.150 nan 0.000 0.476 131 D N -0.727 119.630 120.400 -0.071 0.000 2.419 131 D HA 0.365 5.005 4.640 0.000 0.000 0.219 131 D C -0.815 175.387 176.300 -0.163 0.000 1.349 131 D CA 0.308 54.248 54.000 -0.101 0.000 0.964 131 D CB 0.849 41.601 40.800 -0.081 0.000 1.463 131 D HN 0.166 nan 8.370 nan 0.000 0.573 132 S N 1.706 117.280 115.700 -0.210 0.000 2.667 132 S HA 0.916 5.386 4.470 0.000 0.000 0.292 132 S C -0.989 173.406 174.600 -0.341 0.000 1.126 132 S CA -0.826 57.145 58.200 -0.381 0.000 0.881 132 S CB 1.633 64.578 63.200 -0.426 0.000 1.132 132 S HN 0.493 nan 8.310 nan 0.000 0.492 133 Y N -1.562 118.413 120.300 -0.541 0.000 2.553 133 Y HA 0.872 5.422 4.550 0.000 0.000 0.347 133 Y C -0.551 175.105 175.900 -0.407 0.000 1.019 133 Y CA -0.920 56.853 58.100 -0.545 0.000 1.032 133 Y CB 1.444 39.447 38.460 -0.762 0.000 1.284 133 Y HN 0.852 nan 8.280 nan 0.000 0.466 134 S N 1.835 117.418 115.700 -0.195 0.000 2.546 134 S HA 0.806 5.276 4.470 0.000 0.000 0.274 134 S C -2.046 172.580 174.600 0.043 0.000 1.121 134 S CA -0.589 57.605 58.200 -0.010 0.000 0.887 134 S CB 0.774 64.044 63.200 0.117 0.000 1.094 134 S HN 0.575 nan 8.310 nan 0.000 0.474 135 F N 1.696 121.722 119.950 0.127 0.000 2.563 135 F HA 0.632 5.160 4.527 0.000 0.000 0.316 135 F C -0.375 175.320 175.800 -0.174 0.000 1.076 135 F CA -0.818 57.129 58.000 -0.089 0.000 0.921 135 F CB 2.231 40.911 39.000 -0.533 0.000 1.209 135 F HN 0.289 nan 8.300 nan 0.000 0.462 136 V N 3.699 123.620 119.914 0.012 0.000 2.313 136 V HA 0.344 4.464 4.120 0.000 0.000 0.278 136 V C -0.649 175.419 176.094 -0.044 0.000 1.017 136 V CA -0.696 61.605 62.300 0.001 0.000 0.823 136 V CB 0.536 32.356 31.823 -0.005 0.000 1.010 136 V HN 0.459 nan 8.190 nan 0.000 0.443 137 F N 2.425 122.485 119.950 0.184 0.000 2.399 137 F HA 0.679 5.206 4.527 0.001 0.000 0.328 137 F C 0.730 176.773 175.800 0.405 0.000 1.084 137 F CA -0.186 57.954 58.000 0.235 0.000 1.053 137 F CB 1.903 40.871 39.000 -0.053 0.000 1.209 137 F HN 0.419 nan 8.300 nan 0.000 0.502 138 S N 1.054 117.222 115.700 0.779 0.000 2.536 138 S HA 0.472 4.942 4.470 0.000 0.000 0.287 138 S C 0.595 175.531 174.600 0.560 0.000 1.101 138 S CA -0.679 57.886 58.200 0.608 0.000 0.950 138 S CB 1.528 64.948 63.200 0.367 0.000 1.056 138 S HN 0.644 nan 8.310 nan 0.000 0.481 139 R N 1.827 122.472 120.500 0.243 0.000 2.115 139 R HA 0.193 4.533 4.340 0.000 0.000 0.226 139 R C 0.220 176.592 176.300 0.119 0.000 1.100 139 R CA 1.064 57.127 56.100 -0.062 0.000 0.980 139 R CB 0.021 30.191 30.300 -0.218 0.000 0.875 139 R HN 0.644 nan 8.270 nan 0.000 0.445 140 D N -0.453 119.990 120.400 0.071 0.000 2.198 140 D HA 0.085 4.725 4.640 0.000 0.000 0.245 140 D C -1.728 174.413 176.300 -0.265 0.000 1.079 140 D CA -2.079 51.877 54.000 -0.074 0.000 0.854 140 D CB 1.751 42.530 40.800 -0.035 0.000 1.148 140 D HN -0.025 nan 8.370 nan 0.000 0.456 141 P HA -0.111 nan 4.420 nan 0.000 0.221 141 P C 0.488 177.570 177.300 -0.365 0.000 1.145 141 P CA 0.767 63.343 63.100 -0.873 0.000 0.795 141 P CB 0.534 31.673 31.700 -0.934 0.000 0.775 142 N N -0.476 118.099 118.700 -0.209 0.000 2.336 142 N HA 0.167 4.908 4.740 0.000 0.000 0.189 142 N C 1.273 176.765 175.510 -0.031 0.000 1.113 142 N CA 1.039 54.032 53.050 -0.095 0.000 0.858 142 N CB 0.428 38.870 38.487 -0.074 0.000 0.970 142 N HN 0.230 nan 8.380 nan 0.000 0.471 143 G N -0.052 108.742 108.800 -0.010 0.000 2.396 143 G HA2 -0.130 3.830 3.960 0.000 0.000 0.254 143 G HA3 -0.130 3.830 3.960 0.000 0.000 0.254 143 G C -1.334 173.608 174.900 0.070 0.000 1.248 143 G CA -0.873 44.257 45.100 0.050 0.000 1.033 143 G HN 0.084 nan 8.290 nan 0.000 0.502 144 L N 2.061 123.329 121.223 0.075 0.000 2.325 144 L HA 0.556 4.896 4.340 0.000 0.000 0.278 144 L C -1.467 175.429 176.870 0.044 0.000 1.023 144 L CA -1.913 52.975 54.840 0.080 0.000 0.811 144 L CB 1.857 43.963 42.059 0.078 0.000 1.249 144 L HN 0.536 nan 8.230 nan 0.000 0.431 145 P HA 0.122 nan 4.420 nan 0.000 0.270 145 P C -2.384 174.921 177.300 0.008 0.000 1.223 145 P CA -1.298 61.819 63.100 0.028 0.000 0.785 145 P CB 0.329 32.053 31.700 0.041 0.000 0.923 146 P HA -0.207 nan 4.420 nan 0.000 0.216 146 P C 1.328 178.613 177.300 -0.025 0.000 1.150 146 P CA 1.651 64.743 63.100 -0.013 0.000 0.843 146 P CB 0.059 31.754 31.700 -0.008 0.000 0.787 147 E N -0.265 119.926 120.200 -0.014 0.000 2.033 147 E HA -0.194 4.156 4.350 0.000 0.000 0.199 147 E C 2.186 178.752 176.600 -0.058 0.000 1.011 147 E CA 1.848 58.237 56.400 -0.018 0.000 0.815 147 E CB -1.351 28.357 29.700 0.012 0.000 0.755 147 E HN 0.139 nan 8.360 nan 0.000 0.451 148 A N 0.427 123.217 122.820 -0.051 0.000 1.933 148 A HA -0.291 4.029 4.320 0.000 0.000 0.218 148 A C 2.175 179.615 177.584 -0.239 0.000 1.175 148 A CA 1.858 53.797 52.037 -0.165 0.000 0.628 148 A CB -0.636 18.355 19.000 -0.016 0.000 0.814 148 A HN 0.224 nan 8.150 nan 0.000 0.444 149 Q N -0.331 119.393 119.800 -0.126 0.000 2.077 149 Q HA -0.247 4.094 4.340 0.000 0.000 0.206 149 Q C 2.155 178.070 176.000 -0.142 0.000 0.989 149 Q CA 2.402 58.134 55.803 -0.120 0.000 0.853 149 Q CB -0.207 28.491 28.738 -0.067 0.000 0.907 149 Q HN 0.740 nan 8.270 nan 0.000 0.418 150 K N 0.172 120.501 120.400 -0.118 0.000 2.063 150 K HA -0.201 4.119 4.320 0.000 0.000 0.208 150 K C 1.840 178.357 176.600 -0.139 0.000 1.048 150 K CA 1.713 57.937 56.287 -0.106 0.000 0.928 150 K CB -0.218 32.237 32.500 -0.075 0.000 0.713 150 K HN 0.229 nan 8.250 nan 0.000 0.442 151 I N 0.635 121.087 120.570 -0.196 0.000 2.202 151 I HA -0.254 3.916 4.170 0.000 0.000 0.242 151 I C 2.319 178.278 176.117 -0.263 0.000 1.091 151 I CA 0.836 61.996 61.300 -0.234 0.000 1.368 151 I CB -0.225 37.572 38.000 -0.338 0.000 1.058 151 I HN 0.005 nan 8.210 nan 0.000 0.410 152 V N 0.997 120.704 119.914 -0.345 0.000 2.255 152 V HA -0.320 3.800 4.120 0.000 0.000 0.247 152 V C 2.689 178.651 176.094 -0.220 0.000 1.051 152 V CA 2.234 64.366 62.300 -0.279 0.000 1.018 152 V CB -0.688 30.979 31.823 -0.262 0.000 0.641 152 V HN 0.400 nan 8.190 nan 0.000 0.445 153 R N 0.215 120.602 120.500 -0.189 0.000 2.096 153 R HA -0.200 4.140 4.340 0.000 0.000 0.235 153 R C 2.310 178.534 176.300 -0.128 0.000 1.127 153 R CA 2.056 58.060 56.100 -0.160 0.000 0.968 153 R CB -0.676 29.552 30.300 -0.119 0.000 0.861 153 R HN 0.666 nan 8.270 nan 0.000 0.440 154 Q N -0.265 119.465 119.800 -0.117 0.000 2.077 154 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 154 Q C 1.597 177.537 176.000 -0.101 0.000 0.989 154 Q CA 1.786 57.533 55.803 -0.093 0.000 0.853 154 Q CB -0.021 28.666 28.738 -0.084 0.000 0.907 154 Q HN 0.205 nan 8.270 nan 0.000 0.418 155 R N 0.302 120.731 120.500 -0.118 0.000 2.092 155 R HA -0.105 4.236 4.340 0.000 0.000 0.231 155 R C 2.175 178.387 176.300 -0.148 0.000 1.119 155 R CA 1.500 57.526 56.100 -0.123 0.000 0.970 155 R CB -0.603 29.637 30.300 -0.100 0.000 0.864 155 R HN 0.536 nan 8.270 nan 0.000 0.440 156 Q N 0.247 119.960 119.800 -0.145 0.000 2.084 156 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 156 Q C 1.939 177.898 176.000 -0.067 0.000 0.978 156 Q CA 1.422 57.164 55.803 -0.102 0.000 0.844 156 Q CB -0.066 28.562 28.738 -0.182 0.000 0.898 156 Q HN 0.234 nan 8.270 nan 0.000 0.426 157 E N 1.195 121.348 120.200 -0.078 0.000 2.077 157 E HA -0.191 4.159 4.350 0.000 0.000 0.193 157 E C 1.514 178.060 176.600 -0.089 0.000 0.989 157 E CA 1.264 57.629 56.400 -0.058 0.000 0.800 157 E CB 0.108 29.778 29.700 -0.050 0.000 0.746 157 E HN 0.304 nan 8.360 nan 0.000 0.452 158 E N -0.333 119.789 120.200 -0.129 0.000 2.160 158 E HA -0.162 4.188 4.350 0.000 0.000 0.195 158 E C 1.605 177.954 176.600 -0.418 0.000 0.991 158 E CA 0.851 57.145 56.400 -0.178 0.000 0.810 158 E CB -0.083 29.520 29.700 -0.162 0.000 0.742 158 E HN 0.315 nan 8.360 nan 0.000 0.466 159 L N -0.228 120.685 121.223 -0.516 0.000 2.591 159 L HA 0.060 4.400 4.340 0.000 0.000 0.228 159 L C 0.326 176.926 176.870 -0.450 0.000 1.133 159 L CA -0.377 53.894 54.840 -0.948 0.000 0.880 159 L CB 0.090 41.733 42.059 -0.693 0.000 1.033 159 L HN 0.255 nan 8.230 nan 0.000 0.450 160 c N 0.031 118.537 118.600 -0.156 0.000 4.356 160 c HA -0.182 4.388 4.570 0.000 0.000 0.296 160 c C 1.383 175.490 174.090 0.029 0.000 1.424 160 c CA 0.285 56.622 56.329 0.013 0.000 2.000 160 c CB -2.698 39.892 42.510 0.134 0.000 1.262 160 c HN 0.522 nan 8.230 nan 0.000 0.789 161 L N -0.785 120.454 121.223 0.026 0.000 3.069 161 L HA 0.343 4.683 4.340 0.000 0.000 0.271 161 L C 1.362 178.344 176.870 0.187 0.000 1.201 161 L CA 0.378 55.272 54.840 0.089 0.000 1.015 161 L CB -0.052 42.077 42.059 0.117 0.000 1.371 161 L HN 0.485 nan 8.230 nan 0.000 0.574 162 A N 0.564 123.445 122.820 0.103 0.000 2.477 162 A HA 0.339 4.659 4.320 0.000 0.000 0.246 162 A C 0.959 178.595 177.584 0.087 0.000 1.078 162 A CA 0.218 52.308 52.037 0.088 0.000 0.770 162 A CB -0.018 18.996 19.000 0.023 0.000 1.011 162 A HN 0.605 nan 8.150 nan 0.000 0.494 163 R N 0.153 120.716 120.500 0.105 0.000 3.936 163 R HA -0.162 4.178 4.340 0.000 0.000 0.366 163 R C 0.216 176.573 176.300 0.095 0.000 1.158 163 R CA 1.542 57.691 56.100 0.083 0.000 0.969 163 R CB -1.764 28.560 30.300 0.040 0.000 1.504 163 R HN 0.886 nan 8.270 nan 0.000 0.538 164 Q N -0.620 119.272 119.800 0.152 0.000 2.155 164 Q HA 0.210 4.550 4.340 0.000 0.000 0.220 164 Q C -0.874 175.077 176.000 -0.080 0.000 0.819 164 Q CA 0.033 55.842 55.803 0.011 0.000 1.032 164 Q CB 0.706 29.397 28.738 -0.079 0.000 1.151 164 Q HN 0.293 nan 8.270 nan 0.000 0.487 165 Y N -0.150 120.133 120.300 -0.029 0.000 2.446 165 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 165 Y C 0.274 176.163 175.900 -0.019 0.000 1.055 165 Y CA -1.033 57.050 58.100 -0.030 0.000 1.101 165 Y CB 1.358 39.803 38.460 -0.026 0.000 1.221 165 Y HN -0.184 nan 8.280 nan 0.000 0.460 166 R N 1.808 122.388 120.500 0.133 0.000 2.637 166 R HA 0.418 4.759 4.340 0.000 0.000 0.291 166 R C -1.334 175.021 176.300 0.091 0.000 0.963 166 R CA -1.256 54.892 56.100 0.079 0.000 0.901 166 R CB 1.771 32.090 30.300 0.032 0.000 1.160 166 R HN 0.421 nan 8.270 nan 0.000 0.457 167 L N 2.749 124.015 121.223 0.071 0.000 2.483 167 L HA 0.201 4.541 4.340 0.000 0.000 0.276 167 L C 0.369 177.275 176.870 0.061 0.000 1.213 167 L CA 0.485 55.369 54.840 0.074 0.000 0.843 167 L CB 0.181 42.276 42.059 0.060 0.000 1.107 167 L HN 0.478 nan 8.230 nan 0.000 0.487 168 I N 2.594 123.208 120.570 0.073 0.000 2.359 168 I HA 0.232 4.402 4.170 0.000 0.000 0.294 168 I C -0.164 175.916 176.117 -0.063 0.000 0.987 168 I CA -0.719 60.582 61.300 0.002 0.000 1.225 168 I CB 1.829 39.840 38.000 0.018 0.000 1.366 168 I HN 0.144 nan 8.210 nan 0.000 0.466 169 V N 6.730 126.580 119.914 -0.107 0.000 2.583 169 V HA 0.179 4.299 4.120 0.000 0.000 0.287 169 V C -0.154 175.801 176.094 -0.231 0.000 1.051 169 V CA -0.134 62.119 62.300 -0.079 0.000 1.010 169 V CB 0.730 32.534 31.823 -0.031 0.000 0.988 169 V HN 0.549 nan 8.190 nan 0.000 0.478 170 H N 5.450 124.568 119.070 0.079 0.000 2.887 170 H HA 0.306 4.862 4.556 0.000 0.000 0.300 170 H C -0.356 175.018 175.328 0.076 0.000 1.038 170 H CA -0.411 55.693 56.048 0.093 0.000 1.352 170 H CB 1.075 30.896 29.762 0.099 0.000 1.473 170 H HN 0.797 nan 8.280 nan 0.000 0.503 171 N N 0.982 119.778 118.700 0.160 0.000 2.416 171 N HA 0.095 4.835 4.740 0.000 0.000 0.267 171 N C 1.104 176.697 175.510 0.138 0.000 1.294 171 N CA -0.049 53.078 53.050 0.129 0.000 0.891 171 N CB 0.555 39.101 38.487 0.098 0.000 1.238 171 N HN 0.683 nan 8.380 nan 0.000 0.508 172 G N 0.364 109.254 108.800 0.150 0.000 2.258 172 G HA2 -0.433 3.527 3.960 0.000 0.000 0.274 172 G HA3 -0.433 3.527 3.960 0.000 0.000 0.274 172 G C 0.458 175.427 174.900 0.115 0.000 1.021 172 G CA 0.814 45.985 45.100 0.119 0.000 0.798 172 G HN 0.516 nan 8.290 nan 0.000 0.507 173 Y N -0.217 120.111 120.300 0.048 0.000 2.224 173 Y HA 0.065 4.616 4.550 0.000 0.000 0.289 173 Y C 2.126 178.043 175.900 0.028 0.000 1.146 173 Y CA 1.187 59.305 58.100 0.030 0.000 1.182 173 Y CB -0.049 38.426 38.460 0.024 0.000 0.983 173 Y HN 0.427 nan 8.280 nan 0.000 0.524 174 c N 0.604 119.219 118.600 0.025 0.000 2.345 174 c HA 0.761 5.331 4.570 0.000 0.000 0.370 174 c C 0.407 174.481 174.090 -0.025 0.000 1.209 174 c CA 0.101 56.406 56.329 -0.040 0.000 2.133 174 c CB 0.565 43.119 42.510 0.073 0.000 2.293 174 c HN 0.621 nan 8.230 nan 0.000 0.544 175 D N 0.000 120.379 120.400 -0.035 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683