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 3h4p_1_I DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.114 176.117 -0.005 0.000 1.063 13 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 13 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 14 T N 1.072 115.626 114.554 0.000 0.000 3.364 14 T HA 0.563 4.914 4.350 0.001 0.000 0.190 14 T C 0.391 175.114 174.700 0.039 0.000 0.798 14 T CA 0.910 63.022 62.100 0.019 0.000 1.773 14 T CB 0.734 69.615 68.868 0.021 0.000 2.078 14 T HN 0.172 nan 8.240 nan 0.000 0.437 15 V N -1.208 118.738 119.914 0.053 0.000 3.279 15 V HA 0.765 4.886 4.120 0.001 0.000 0.281 15 V C -1.925 174.239 176.094 0.117 0.000 1.601 15 V CA -1.427 60.903 62.300 0.051 0.000 1.044 15 V CB 1.923 33.816 31.823 0.115 0.000 1.205 15 V HN 0.519 nan 8.190 nan 0.000 0.464 16 F N 0.775 120.652 119.950 -0.121 0.000 2.703 16 F HA 0.770 5.298 4.527 0.001 0.000 0.308 16 F C 0.007 175.714 175.800 -0.156 0.000 1.126 16 F CA 0.391 58.342 58.000 -0.081 0.000 0.959 16 F CB 2.092 41.052 39.000 -0.067 0.000 1.297 16 F HN 1.131 nan 8.300 nan 0.000 0.441 17 S N 3.208 118.739 115.700 -0.282 0.000 2.617 17 S HA 0.518 4.988 4.470 0.001 0.000 0.269 17 S C -2.352 172.348 174.600 0.167 0.000 1.292 17 S CA -0.945 57.237 58.200 -0.030 0.000 1.010 17 S CB 1.460 64.604 63.200 -0.093 0.000 0.944 17 S HN 0.444 nan 8.310 nan 0.000 0.536 18 P HA 0.193 nan 4.420 nan 0.000 0.249 18 P C -0.828 176.543 177.300 0.118 0.000 1.241 18 P CA 0.403 63.574 63.100 0.119 0.000 0.781 18 P CB -0.299 31.463 31.700 0.104 0.000 1.088 19 E N -2.344 117.933 120.200 0.128 0.000 2.406 19 E HA 0.382 4.732 4.350 0.001 0.000 0.299 19 E C 0.582 177.228 176.600 0.076 0.000 1.073 19 E CA 0.023 56.483 56.400 0.100 0.000 0.681 19 E CB -0.697 29.043 29.700 0.066 0.000 1.217 19 E HN 0.052 nan 8.360 nan 0.000 0.413 20 G N 1.085 109.951 108.800 0.110 0.000 3.211 20 G HA2 -0.326 3.635 3.960 0.001 0.000 0.206 20 G HA3 -0.326 3.635 3.960 0.001 0.000 0.206 20 G C 0.643 175.507 174.900 -0.060 0.000 1.418 20 G CA -0.074 45.061 45.100 0.057 0.000 0.958 20 G HN 0.448 nan 8.290 nan 0.000 0.567 21 R N -0.023 120.415 120.500 -0.103 0.000 3.141 21 R HA 0.721 5.062 4.340 0.001 0.000 0.244 21 R C 0.101 176.179 176.300 -0.370 0.000 1.161 21 R CA 0.351 56.346 56.100 -0.176 0.000 1.091 21 R CB 0.075 30.301 30.300 -0.123 0.000 0.957 21 R HN 0.453 nan 8.270 nan 0.000 0.512 22 L N 0.684 121.732 121.223 -0.291 0.000 2.516 22 L HA 0.221 4.561 4.340 0.001 0.000 0.267 22 L C -0.309 176.516 176.870 -0.074 0.000 0.957 22 L CA -0.804 53.845 54.840 -0.320 0.000 0.860 22 L CB 1.139 42.995 42.059 -0.338 0.000 1.265 22 L HN 0.537 nan 8.230 nan 0.000 0.403 23 Y N 1.822 122.027 120.300 -0.159 0.000 1.865 23 Y HA -0.316 4.235 4.550 0.001 0.000 0.154 23 Y C 2.208 178.161 175.900 0.089 0.000 0.806 23 Y CA 1.765 59.871 58.100 0.010 0.000 0.735 23 Y CB -0.268 38.276 38.460 0.140 0.000 0.788 23 Y HN 0.608 nan 8.280 nan 0.000 0.662 24 Q N -0.094 119.952 119.800 0.410 0.000 2.103 24 Q HA -0.254 4.087 4.340 0.001 0.000 0.213 24 Q C 2.398 178.511 176.000 0.189 0.000 1.008 24 Q CA 2.544 58.546 55.803 0.332 0.000 0.879 24 Q CB -1.592 27.263 28.738 0.194 0.000 0.946 24 Q HN 0.648 nan 8.270 nan 0.000 0.413 25 V N -0.811 119.152 119.914 0.082 0.000 2.278 25 V HA -0.321 3.800 4.120 0.001 0.000 0.251 25 V C 1.884 177.973 176.094 -0.009 0.000 1.062 25 V CA 2.541 64.857 62.300 0.027 0.000 1.038 25 V CB -0.702 31.115 31.823 -0.010 0.000 0.646 25 V HN 0.334 nan 8.190 nan 0.000 0.447 26 E N -0.766 119.372 120.200 -0.102 0.000 2.072 26 E HA -0.150 4.200 4.350 0.001 0.000 0.191 26 E C 2.106 178.615 176.600 -0.151 0.000 0.985 26 E CA 1.659 57.955 56.400 -0.175 0.000 0.801 26 E CB -0.356 29.169 29.700 -0.291 0.000 0.750 26 E HN 0.803 nan 8.360 nan 0.000 0.452 27 Y N 0.659 120.935 120.300 -0.039 0.000 2.193 27 Y HA -0.236 4.314 4.550 0.001 0.000 0.285 27 Y C 2.352 178.248 175.900 -0.007 0.000 1.166 27 Y CA 1.151 59.230 58.100 -0.036 0.000 1.181 27 Y CB -0.627 37.807 38.460 -0.044 0.000 0.976 27 Y HN 0.070 nan 8.280 nan 0.000 0.520 28 A N 0.063 122.975 122.820 0.153 0.000 1.968 28 A HA -0.136 4.185 4.320 0.001 0.000 0.217 28 A C 2.287 179.917 177.584 0.076 0.000 1.169 28 A CA 0.998 53.101 52.037 0.111 0.000 0.638 28 A CB -0.450 18.613 19.000 0.104 0.000 0.812 28 A HN 0.384 nan 8.150 nan 0.000 0.446 29 R N 0.005 120.532 120.500 0.045 0.000 2.094 29 R HA -0.176 4.164 4.340 0.001 0.000 0.239 29 R C 2.003 178.322 176.300 0.032 0.000 1.137 29 R CA 1.586 57.702 56.100 0.027 0.000 0.943 29 R CB -0.541 29.755 30.300 -0.006 0.000 0.850 29 R HN 0.570 nan 8.270 nan 0.000 0.433 30 E N 0.674 120.892 120.200 0.031 0.000 2.108 30 E HA -0.282 4.069 4.350 0.001 0.000 0.203 30 E C 2.084 178.710 176.600 0.043 0.000 1.022 30 E CA 1.582 58.003 56.400 0.035 0.000 0.823 30 E CB -0.373 29.362 29.700 0.057 0.000 0.744 30 E HN 0.411 nan 8.360 nan 0.000 0.456 31 A N 1.008 123.863 122.820 0.058 0.000 1.971 31 A HA -0.229 4.091 4.320 0.001 0.000 0.222 31 A C 2.613 180.225 177.584 0.047 0.000 1.182 31 A CA 2.099 54.170 52.037 0.056 0.000 0.649 31 A CB -0.764 18.279 19.000 0.071 0.000 0.818 31 A HN 0.170 nan 8.150 nan 0.000 0.458 32 V N -0.697 119.245 119.914 0.046 0.000 2.302 32 V HA -0.143 3.978 4.120 0.001 0.000 0.243 32 V C 2.523 178.632 176.094 0.024 0.000 1.036 32 V CA 1.833 64.156 62.300 0.038 0.000 1.020 32 V CB -0.665 31.183 31.823 0.043 0.000 0.657 32 V HN 0.640 nan 8.190 nan 0.000 0.453 33 R N -0.279 120.233 120.500 0.019 0.000 2.261 33 R HA -0.197 4.144 4.340 0.001 0.000 0.236 33 R C 2.335 178.640 176.300 0.009 0.000 1.141 33 R CA 1.567 57.673 56.100 0.010 0.000 1.001 33 R CB -0.110 30.193 30.300 0.005 0.000 0.866 33 R HN 0.380 nan 8.270 nan 0.000 0.468 34 R N -0.600 119.910 120.500 0.016 0.000 2.156 34 R HA 0.067 4.407 4.340 0.001 0.000 0.207 34 R C 1.016 177.324 176.300 0.013 0.000 1.040 34 R CA 0.603 56.712 56.100 0.015 0.000 1.013 34 R CB -0.000 30.311 30.300 0.020 0.000 0.931 34 R HN 0.207 nan 8.270 nan 0.000 0.465 35 G N -0.067 108.744 108.800 0.018 0.000 2.593 35 G HA2 -0.060 3.901 3.960 0.001 0.000 0.279 35 G HA3 -0.060 3.901 3.960 0.001 0.000 0.279 35 G C -0.070 174.834 174.900 0.007 0.000 1.329 35 G CA 0.082 45.192 45.100 0.016 0.000 1.036 35 G HN 0.360 nan 8.290 nan 0.000 0.555 36 T N -3.067 111.489 114.554 0.003 0.000 2.748 36 T HA 0.403 4.754 4.350 0.001 0.000 0.304 36 T C 0.576 175.270 174.700 -0.010 0.000 1.041 36 T CA 0.464 62.560 62.100 -0.007 0.000 1.033 36 T CB 1.119 69.978 68.868 -0.014 0.000 0.995 36 T HN 0.730 nan 8.240 nan 0.000 0.536 37 T N -0.192 114.352 114.554 -0.017 0.000 2.902 37 T HA 0.640 4.990 4.350 0.001 0.000 0.283 37 T C -0.709 173.975 174.700 -0.028 0.000 1.009 37 T CA -0.211 61.876 62.100 -0.021 0.000 1.051 37 T CB 0.482 69.337 68.868 -0.023 0.000 0.999 37 T HN 1.298 nan 8.240 nan 0.000 0.474 38 A N 4.216 127.017 122.820 -0.031 0.000 2.540 38 A HA 0.694 5.014 4.320 0.001 0.000 0.297 38 A C -1.289 176.270 177.584 -0.042 0.000 1.056 38 A CA -0.709 51.307 52.037 -0.035 0.000 0.700 38 A CB 1.036 20.017 19.000 -0.031 0.000 1.280 38 A HN 0.844 nan 8.150 nan 0.000 0.398 39 I N 1.785 122.327 120.570 -0.046 0.000 2.509 39 I HA 0.607 4.778 4.170 0.001 0.000 0.293 39 I C 0.706 176.792 176.117 -0.051 0.000 1.020 39 I CA -0.622 60.642 61.300 -0.059 0.000 1.088 39 I CB 2.436 40.400 38.000 -0.061 0.000 1.267 39 I HN 0.791 nan 8.210 nan 0.000 0.430 40 G N 6.309 115.072 108.800 -0.061 0.000 2.417 40 G HA2 0.845 4.805 3.960 0.001 0.000 0.334 40 G HA3 0.845 4.805 3.960 0.001 0.000 0.334 40 G C -0.969 173.892 174.900 -0.065 0.000 1.150 40 G CA -0.450 44.622 45.100 -0.046 0.000 0.923 40 G HN 0.488 nan 8.290 nan 0.000 0.485 41 I N 0.988 121.533 120.570 -0.041 0.000 2.586 41 I HA 0.408 4.579 4.170 0.001 0.000 0.288 41 I C 0.569 176.691 176.117 0.008 0.000 1.147 41 I CA -0.807 60.477 61.300 -0.028 0.000 1.047 41 I CB 2.005 40.016 38.000 0.018 0.000 1.244 41 I HN 0.681 nan 8.210 nan 0.000 0.429 42 A N 4.486 127.312 122.820 0.011 0.000 2.372 42 A HA 0.815 5.136 4.320 0.001 0.000 0.271 42 A C 0.514 178.180 177.584 0.136 0.000 1.470 42 A CA 0.629 52.693 52.037 0.046 0.000 0.827 42 A CB 0.322 19.331 19.000 0.016 0.000 1.405 42 A HN 1.184 nan 8.150 nan 0.000 0.536 43 C N -4.318 115.050 119.300 0.114 0.000 2.677 43 C HA 0.546 5.006 4.460 0.001 0.000 0.304 43 C C 0.462 175.475 174.990 0.040 0.000 5.138 43 C CA 0.353 59.422 59.018 0.085 0.000 1.341 43 C CB 0.307 28.073 27.740 0.044 0.000 5.658 43 C HN 0.989 nan 8.230 nan 0.000 0.374 44 K N -0.179 120.229 120.400 0.014 0.000 2.504 44 K HA 0.148 4.468 4.320 0.001 0.000 0.189 44 K C -0.084 176.517 176.600 0.003 0.000 1.803 44 K CA 0.747 57.037 56.287 0.006 0.000 1.040 44 K CB 0.229 32.725 32.500 -0.005 0.000 1.587 44 K HN 0.641 nan 8.250 nan 0.000 0.584 45 D N 0.178 120.578 120.400 0.001 0.000 2.379 45 D HA 0.229 4.869 4.640 0.001 0.000 0.208 45 D C 0.909 177.211 176.300 0.004 0.000 1.065 45 D CA 0.961 54.961 54.000 -0.000 0.000 0.848 45 D CB 1.494 42.290 40.800 -0.006 0.000 0.949 45 D HN 0.423 nan 8.370 nan 0.000 0.509 46 G N -0.620 108.184 108.800 0.007 0.000 2.480 46 G HA2 0.275 4.235 3.960 0.001 0.000 0.109 46 G HA3 0.275 4.235 3.960 0.001 0.000 0.109 46 G C -1.639 173.265 174.900 0.006 0.000 1.172 46 G CA 0.005 45.109 45.100 0.008 0.000 1.091 46 G HN 0.447 nan 8.290 nan 0.000 0.464 47 V N -0.993 118.921 119.914 0.000 0.000 3.022 47 V HA 0.587 4.708 4.120 0.001 0.000 0.272 47 V C -1.639 174.447 176.094 -0.013 0.000 1.584 47 V CA -0.106 62.192 62.300 -0.002 0.000 0.974 47 V CB 1.551 33.369 31.823 -0.008 0.000 1.219 47 V HN 1.552 nan 8.190 nan 0.000 0.450 48 V N 6.258 126.162 119.914 -0.016 0.000 2.932 48 V HA 0.691 4.811 4.120 0.001 0.000 0.307 48 V C -1.085 174.993 176.094 -0.027 0.000 1.147 48 V CA -0.613 61.668 62.300 -0.032 0.000 0.951 48 V CB 1.802 33.599 31.823 -0.044 0.000 1.031 48 V HN 0.795 nan 8.190 nan 0.000 0.426 49 L N 2.632 123.836 121.223 -0.031 0.000 2.303 49 L HA 1.049 5.390 4.340 0.001 0.000 0.266 49 L C 0.071 176.918 176.870 -0.038 0.000 1.011 49 L CA -0.353 54.472 54.840 -0.025 0.000 0.818 49 L CB 1.921 43.977 42.059 -0.005 0.000 1.326 49 L HN 1.006 nan 8.230 nan 0.000 0.435 50 A N 1.021 123.818 122.820 -0.038 0.000 2.573 50 A HA 0.694 5.015 4.320 0.001 0.000 0.299 50 A C -1.868 175.690 177.584 -0.043 0.000 1.060 50 A CA -0.536 51.475 52.037 -0.043 0.000 0.736 50 A CB 0.919 19.895 19.000 -0.041 0.000 1.280 50 A HN 0.358 nan 8.150 nan 0.000 0.401 51 V N 0.836 120.722 119.914 -0.047 0.000 2.769 51 V HA 0.638 4.759 4.120 0.001 0.000 0.312 51 V C -0.655 175.415 176.094 -0.041 0.000 1.061 51 V CA -0.605 61.667 62.300 -0.047 0.000 0.931 51 V CB 2.080 33.865 31.823 -0.062 0.000 1.010 51 V HN 0.920 nan 8.190 nan 0.000 0.433 52 D N 2.874 123.253 120.400 -0.035 0.000 2.499 52 D HA 0.292 4.932 4.640 0.001 0.000 0.225 52 D C 0.462 176.745 176.300 -0.028 0.000 1.124 52 D CA -0.420 53.562 54.000 -0.029 0.000 0.938 52 D CB 0.279 41.064 40.800 -0.025 0.000 1.014 52 D HN 0.458 nan 8.370 nan 0.000 0.517 53 R N 1.625 122.107 120.500 -0.031 0.000 2.811 53 R HA 0.205 4.546 4.340 0.001 0.000 0.265 53 R C 0.806 177.095 176.300 -0.019 0.000 1.026 53 R CA 0.063 56.147 56.100 -0.027 0.000 1.142 53 R CB 0.703 30.985 30.300 -0.029 0.000 1.027 53 R HN 0.276 nan 8.270 nan 0.000 0.465 54 R N 1.900 122.392 120.500 -0.014 0.000 2.767 54 R HA 0.215 4.556 4.340 0.001 0.000 0.377 54 R C -0.374 175.922 176.300 -0.007 0.000 1.151 54 R CA -0.229 55.865 56.100 -0.010 0.000 1.046 54 R CB 0.065 30.361 30.300 -0.008 0.000 1.404 54 R HN 0.539 nan 8.270 nan 0.000 0.580 55 I N 1.967 122.532 120.570 -0.008 0.000 2.948 55 I HA -0.154 4.017 4.170 0.001 0.000 0.284 55 I C 1.724 177.839 176.117 -0.004 0.000 1.181 55 I CA 0.223 61.520 61.300 -0.005 0.000 1.372 55 I CB 0.200 38.196 38.000 -0.006 0.000 1.443 55 I HN 0.349 nan 8.210 nan 0.000 0.554 56 T N 1.535 116.087 114.554 -0.003 0.000 2.612 56 T HA -0.102 4.249 4.350 0.001 0.000 0.251 56 T C 1.145 175.844 174.700 -0.002 0.000 1.090 56 T CA 0.607 62.706 62.100 -0.002 0.000 1.198 56 T CB -0.233 68.634 68.868 -0.001 0.000 0.878 56 T HN 0.546 nan 8.240 nan 0.000 0.401 57 S N 2.158 117.857 115.700 -0.000 0.000 2.568 57 S HA 0.160 4.630 4.470 0.001 0.000 0.282 57 S C 0.228 174.828 174.600 -0.000 0.000 1.338 57 S CA -0.713 57.487 58.200 0.000 0.000 1.045 57 S CB 0.310 63.511 63.200 0.001 0.000 0.873 57 S HN 0.610 nan 8.310 nan 0.000 0.516 58 K N 3.909 124.308 120.400 -0.000 0.000 2.811 58 K HA 0.375 4.696 4.320 0.001 0.000 0.217 58 K C -0.086 176.515 176.600 0.001 0.000 1.115 58 K CA 0.067 56.354 56.287 -0.000 0.000 1.179 58 K CB 0.005 32.504 32.500 -0.001 0.000 0.994 58 K HN 0.379 nan 8.250 nan 0.000 0.464 59 L N 0.191 121.415 121.223 0.002 0.000 2.640 59 L HA 0.163 4.503 4.340 0.001 0.000 0.230 59 L C -0.311 176.561 176.870 0.003 0.000 1.123 59 L CA 0.099 54.940 54.840 0.003 0.000 0.900 59 L CB 0.546 42.606 42.059 0.003 0.000 1.146 59 L HN 0.080 nan 8.230 nan 0.000 0.484 60 V N -0.482 119.433 119.914 0.003 0.000 2.311 60 V HA 0.244 4.364 4.120 0.001 0.000 0.275 60 V C 0.570 176.667 176.094 0.004 0.000 1.022 60 V CA -1.361 60.941 62.300 0.004 0.000 0.830 60 V CB 0.836 32.661 31.823 0.004 0.000 1.012 60 V HN 0.138 nan 8.190 nan 0.000 0.452 61 K N 3.789 124.193 120.400 0.006 0.000 2.405 61 K HA 0.064 4.385 4.320 0.001 0.000 0.273 61 K C 1.027 177.630 176.600 0.005 0.000 1.116 61 K CA 0.079 56.370 56.287 0.006 0.000 1.155 61 K CB 0.260 32.765 32.500 0.008 0.000 0.858 61 K HN 0.706 nan 8.250 nan 0.000 0.477 62 I N 4.173 124.744 120.570 0.002 0.000 2.800 62 I HA -0.272 3.899 4.170 0.001 0.000 0.266 62 I C 1.814 177.930 176.117 -0.000 0.000 1.249 62 I CA 0.566 61.865 61.300 -0.002 0.000 1.458 62 I CB -0.256 37.742 38.000 -0.005 0.000 1.093 62 I HN 0.546 nan 8.210 nan 0.000 0.466 63 R N 0.705 121.208 120.500 0.006 0.000 2.148 63 R HA -0.079 4.261 4.340 0.001 0.000 0.227 63 R C 2.434 178.743 176.300 0.015 0.000 1.103 63 R CA 1.549 57.655 56.100 0.011 0.000 0.983 63 R CB -1.212 29.097 30.300 0.016 0.000 0.874 63 R HN 0.502 nan 8.270 nan 0.000 0.451 64 S N 0.701 116.411 115.700 0.016 0.000 2.414 64 S HA 0.011 4.482 4.470 0.001 0.000 0.227 64 S C 1.387 176.001 174.600 0.025 0.000 1.022 64 S CA -0.058 58.158 58.200 0.026 0.000 0.958 64 S CB -0.380 62.834 63.200 0.024 0.000 0.797 64 S HN 0.337 nan 8.310 nan 0.000 0.493 65 I N 2.733 123.306 120.570 0.006 0.000 2.856 65 I HA 0.082 4.253 4.170 0.001 0.000 0.312 65 I C -0.302 175.790 176.117 -0.042 0.000 1.186 65 I CA 0.069 61.364 61.300 -0.008 0.000 2.036 65 I CB -0.343 37.648 38.000 -0.015 0.000 1.589 65 I HN 0.259 nan 8.210 nan 0.000 0.968 66 E N 5.691 125.874 120.200 -0.029 0.000 2.257 66 E HA 0.031 4.381 4.350 0.001 0.000 0.278 66 E C 0.236 176.622 176.600 -0.356 0.000 1.049 66 E CA -0.141 56.163 56.400 -0.161 0.000 0.876 66 E CB 1.208 30.946 29.700 0.063 0.000 1.035 66 E HN 0.428 nan 8.360 nan 0.000 0.419 67 K N 2.491 122.610 120.400 -0.469 0.000 2.502 67 K HA 0.172 4.493 4.320 0.001 0.000 0.211 67 K C -0.314 175.987 176.600 -0.499 0.000 1.259 67 K CA 0.159 56.210 56.287 -0.394 0.000 0.983 67 K CB 0.779 33.169 32.500 -0.183 0.000 1.054 67 K HN 0.447 nan 8.250 nan 0.000 0.572 68 I N -0.626 119.598 120.570 -0.576 0.000 2.533 68 I HA 0.527 4.697 4.170 0.001 0.000 0.290 68 I C -1.130 174.757 176.117 -0.384 0.000 1.056 68 I CA -0.848 60.234 61.300 -0.362 0.000 1.057 68 I CB 0.950 38.884 38.000 -0.111 0.000 1.240 68 I HN -0.245 nan 8.210 nan 0.000 0.423 69 F N 2.985 122.959 119.950 0.040 0.000 2.551 69 F HA 0.532 5.059 4.527 0.001 0.000 0.316 69 F C 0.542 176.313 175.800 -0.048 0.000 1.089 69 F CA -0.667 57.331 58.000 -0.004 0.000 0.915 69 F CB 1.967 40.954 39.000 -0.023 0.000 1.186 69 F HN 0.582 nan 8.300 nan 0.000 0.456 70 Q N 2.151 121.988 119.800 0.061 0.000 2.259 70 Q HA 0.416 4.756 4.340 0.001 0.000 0.249 70 Q C -0.233 175.713 176.000 -0.089 0.000 0.914 70 Q CA -0.117 55.578 55.803 -0.180 0.000 0.904 70 Q CB 0.882 29.335 28.738 -0.475 0.000 1.213 70 Q HN 0.619 nan 8.270 nan 0.000 0.428 71 I N 0.865 121.375 120.570 -0.099 0.000 4.033 71 I HA 0.313 4.483 4.170 0.001 0.000 0.296 71 I C 0.049 176.141 176.117 -0.042 0.000 1.210 71 I CA 0.410 61.674 61.300 -0.061 0.000 1.341 71 I CB -0.051 37.923 38.000 -0.044 0.000 1.369 71 I HN 0.576 nan 8.210 nan 0.000 0.453 72 D N 0.197 120.572 120.400 -0.040 0.000 2.579 72 D HA 0.226 4.867 4.640 0.001 0.000 0.257 72 D C -0.385 175.989 176.300 0.123 0.000 1.176 72 D CA -0.327 53.726 54.000 0.089 0.000 0.914 72 D CB 1.989 42.958 40.800 0.281 0.000 1.431 72 D HN -0.179 nan 8.370 nan 0.000 0.454 73 D N -0.876 119.648 120.400 0.205 0.000 2.411 73 D HA -0.130 4.510 4.640 0.001 0.000 0.226 73 D C 0.970 177.420 176.300 0.249 0.000 0.988 73 D CA 1.208 55.298 54.000 0.149 0.000 0.938 73 D CB 0.113 40.965 40.800 0.087 0.000 0.883 73 D HN 0.358 nan 8.370 nan 0.000 0.525 74 H N -3.250 115.840 119.070 0.034 0.000 3.854 74 H HA 0.299 4.856 4.556 0.001 0.000 0.264 74 H C -0.445 174.926 175.328 0.072 0.000 1.170 74 H CA -0.065 56.022 56.048 0.064 0.000 1.167 74 H CB -0.168 29.623 29.762 0.048 0.000 1.558 74 H HN -0.084 nan 8.280 nan 0.000 0.751 75 V N 1.261 120.922 119.914 -0.421 0.000 2.760 75 V HA 0.819 4.939 4.120 0.001 0.000 0.309 75 V C -0.511 175.513 176.094 -0.117 0.000 1.077 75 V CA -0.257 61.852 62.300 -0.318 0.000 0.910 75 V CB 1.642 33.166 31.823 -0.498 0.000 1.008 75 V HN 0.740 nan 8.190 nan 0.000 0.424 76 A N 3.068 125.886 122.820 -0.004 0.000 2.539 76 A HA 1.036 5.356 4.320 0.001 0.000 0.296 76 A C -0.784 176.851 177.584 0.085 0.000 1.073 76 A CA -0.183 51.885 52.037 0.052 0.000 0.700 76 A CB 2.048 21.139 19.000 0.151 0.000 1.296 76 A HN 1.639 nan 8.150 nan 0.000 0.405 77 A N 0.109 122.991 122.820 0.103 0.000 2.401 77 A HA 0.914 5.235 4.320 0.001 0.000 0.310 77 A C -0.143 177.508 177.584 0.111 0.000 1.075 77 A CA 0.007 52.110 52.037 0.109 0.000 0.746 77 A CB 1.401 20.466 19.000 0.109 0.000 1.277 77 A HN 2.423 nan 8.150 nan 0.000 0.425 78 A N 1.024 123.886 122.820 0.070 0.000 2.337 78 A HA 0.826 5.146 4.320 0.001 0.000 0.329 78 A C 0.344 177.947 177.584 0.032 0.000 1.146 78 A CA 0.012 52.056 52.037 0.011 0.000 0.800 78 A CB 0.642 19.635 19.000 -0.011 0.000 1.220 78 A HN 1.463 nan 8.150 nan 0.000 0.472 79 T N -0.943 113.608 114.554 -0.005 0.000 2.927 79 T HA 0.748 5.099 4.350 0.001 0.000 0.281 79 T C -0.021 174.687 174.700 0.014 0.000 0.998 79 T CA -0.488 61.636 62.100 0.040 0.000 1.019 79 T CB 1.463 70.392 68.868 0.102 0.000 1.061 79 T HN 1.418 nan 8.240 nan 0.000 0.518 80 S N -0.116 115.605 115.700 0.035 0.000 2.561 80 S HA 0.614 5.084 4.470 0.001 0.000 0.292 80 S C -0.206 174.419 174.600 0.041 0.000 1.107 80 S CA 0.201 58.417 58.200 0.026 0.000 0.969 80 S CB 0.283 63.492 63.200 0.015 0.000 1.150 80 S HN 1.803 nan 8.310 nan 0.000 0.451 81 G N 3.022 111.847 108.800 0.041 0.000 2.470 81 G HA2 0.177 4.138 3.960 0.001 0.000 0.145 81 G HA3 0.177 4.138 3.960 0.001 0.000 0.145 81 G C -1.812 173.118 174.900 0.050 0.000 1.223 81 G CA -0.199 44.933 45.100 0.052 0.000 1.058 81 G HN 1.338 nan 8.290 nan 0.000 0.469 82 L N 0.822 122.081 121.223 0.060 0.000 2.275 82 L HA 0.657 4.998 4.340 0.001 0.000 0.288 82 L C 1.415 178.316 176.870 0.052 0.000 1.046 82 L CA -0.661 54.211 54.840 0.053 0.000 0.805 82 L CB 0.515 42.609 42.059 0.058 0.000 1.193 82 L HN 0.360 nan 8.230 nan 0.000 0.426 83 V N 3.310 123.254 119.914 0.051 0.000 2.867 83 V HA -0.232 3.889 4.120 0.001 0.000 0.260 83 V C 2.634 178.754 176.094 0.043 0.000 1.099 83 V CA 1.837 64.175 62.300 0.063 0.000 1.122 83 V CB -0.166 31.700 31.823 0.071 0.000 0.708 83 V HN 1.049 nan 8.190 nan 0.000 0.490 84 A N 0.655 123.495 122.820 0.033 0.000 1.859 84 A HA -0.259 4.061 4.320 0.001 0.000 0.218 84 A C 1.658 179.236 177.584 -0.010 0.000 1.209 84 A CA 2.305 54.353 52.037 0.019 0.000 0.639 84 A CB -0.572 18.449 19.000 0.035 0.000 0.835 84 A HN 0.579 nan 8.150 nan 0.000 0.450 85 D N -0.591 119.805 120.400 -0.006 0.000 2.370 85 D HA 0.458 5.098 4.640 0.001 0.000 0.230 85 D C 1.248 177.482 176.300 -0.110 0.000 1.143 85 D CA 0.709 54.659 54.000 -0.084 0.000 0.834 85 D CB 0.133 40.930 40.800 -0.004 0.000 0.944 85 D HN 0.435 nan 8.370 nan 0.000 0.504 86 A N 0.819 123.619 122.820 -0.034 0.000 1.864 86 A HA -0.015 4.305 4.320 0.001 0.000 0.213 86 A C 2.112 179.646 177.584 -0.083 0.000 1.266 86 A CA 0.383 52.433 52.037 0.022 0.000 0.612 86 A CB -0.077 19.024 19.000 0.169 0.000 0.940 86 A HN 0.027 nan 8.150 nan 0.000 0.463 87 R N 0.107 120.542 120.500 -0.109 0.000 2.132 87 R HA -0.196 4.145 4.340 0.001 0.000 0.233 87 R C 2.045 178.177 176.300 -0.279 0.000 1.125 87 R CA 2.330 58.256 56.100 -0.289 0.000 0.914 87 R CB -1.304 28.884 30.300 -0.187 0.000 0.845 87 R HN 0.523 nan 8.270 nan 0.000 0.431 88 V N -0.260 119.523 119.914 -0.219 0.000 2.428 88 V HA -0.247 3.874 4.120 0.001 0.000 0.255 88 V C 2.098 178.007 176.094 -0.308 0.000 1.080 88 V CA 1.852 64.010 62.300 -0.237 0.000 1.083 88 V CB -0.752 30.938 31.823 -0.223 0.000 0.665 88 V HN 0.160 nan 8.190 nan 0.000 0.461 89 L N -0.031 120.977 121.223 -0.359 0.000 2.240 89 L HA 0.112 4.452 4.340 0.001 0.000 0.211 89 L C 2.207 178.935 176.870 -0.236 0.000 1.106 89 L CA 1.924 56.552 54.840 -0.354 0.000 0.793 89 L CB -0.415 41.425 42.059 -0.366 0.000 0.927 89 L HN 0.602 nan 8.230 nan 0.000 0.446 90 I N -3.218 117.195 120.570 -0.261 0.000 2.270 90 I HA -0.003 4.167 4.170 0.001 0.000 0.239 90 I C 1.019 176.995 176.117 -0.236 0.000 1.080 90 I CA 1.071 62.214 61.300 -0.261 0.000 1.383 90 I CB -0.759 37.009 38.000 -0.386 0.000 1.097 90 I HN -0.109 nan 8.210 nan 0.000 0.420 91 D N 1.022 121.263 120.400 -0.265 0.000 2.629 91 D HA -0.041 4.600 4.640 0.001 0.000 0.259 91 D C 1.377 177.593 176.300 -0.140 0.000 1.305 91 D CA 0.513 54.401 54.000 -0.186 0.000 0.937 91 D CB -0.121 40.575 40.800 -0.174 0.000 1.055 91 D HN 0.436 nan 8.370 nan 0.000 0.471 92 R N -0.658 119.759 120.500 -0.138 0.000 2.773 92 R HA 0.253 4.594 4.340 0.001 0.000 0.196 92 R C 1.355 177.604 176.300 -0.084 0.000 0.938 92 R CA 0.766 56.801 56.100 -0.107 0.000 1.265 92 R CB -0.353 29.865 30.300 -0.136 0.000 1.668 92 R HN -0.078 nan 8.270 nan 0.000 0.583 93 A N 0.895 123.658 122.820 -0.095 0.000 1.975 93 A HA 0.144 4.464 4.320 0.001 0.000 0.215 93 A C 1.862 179.414 177.584 -0.053 0.000 1.170 93 A CA 0.833 52.830 52.037 -0.066 0.000 0.656 93 A CB -0.307 18.654 19.000 -0.065 0.000 0.821 93 A HN 0.259 nan 8.150 nan 0.000 0.449 94 R N -1.204 119.252 120.500 -0.073 0.000 2.152 94 R HA -0.043 4.297 4.340 0.001 0.000 0.232 94 R C 1.770 178.048 176.300 -0.036 0.000 1.117 94 R CA 1.098 57.162 56.100 -0.060 0.000 0.981 94 R CB -0.268 29.977 30.300 -0.092 0.000 0.870 94 R HN 0.446 nan 8.270 nan 0.000 0.451 95 L N 0.164 121.363 121.223 -0.040 0.000 2.145 95 L HA -0.016 4.325 4.340 0.001 0.000 0.201 95 L C 1.703 178.577 176.870 0.008 0.000 1.075 95 L CA 1.534 56.362 54.840 -0.020 0.000 0.773 95 L CB -0.022 42.018 42.059 -0.031 0.000 0.936 95 L HN -0.083 nan 8.230 nan 0.000 0.451 96 E N -1.014 119.189 120.200 0.005 0.000 2.526 96 E HA 0.017 4.367 4.350 0.001 0.000 0.198 96 E C 1.590 178.227 176.600 0.061 0.000 1.091 96 E CA 0.693 57.113 56.400 0.033 0.000 0.880 96 E CB 0.127 29.836 29.700 0.014 0.000 0.873 96 E HN 0.488 nan 8.360 nan 0.000 0.527 97 A N -0.563 122.287 122.820 0.050 0.000 2.035 97 A HA 0.062 4.383 4.320 0.001 0.000 0.208 97 A C 1.807 179.464 177.584 0.121 0.000 1.206 97 A CA 0.061 52.138 52.037 0.066 0.000 0.773 97 A CB 0.229 19.247 19.000 0.029 0.000 0.878 97 A HN 0.076 nan 8.150 nan 0.000 0.469 98 Q N -0.254 119.601 119.800 0.092 0.000 2.297 98 Q HA 0.193 4.533 4.340 0.001 0.000 0.203 98 Q C 1.973 178.035 176.000 0.104 0.000 0.931 98 Q CA 0.462 56.321 55.803 0.093 0.000 0.885 98 Q CB -0.188 28.580 28.738 0.049 0.000 0.991 98 Q HN 0.688 nan 8.270 nan 0.000 0.498 99 I N 0.531 121.157 120.570 0.094 0.000 2.087 99 I HA -0.392 3.778 4.170 0.001 0.000 0.240 99 I C 2.356 178.557 176.117 0.140 0.000 1.054 99 I CA 1.988 63.341 61.300 0.088 0.000 1.311 99 I CB -0.473 37.576 38.000 0.081 0.000 1.024 99 I HN 0.185 nan 8.210 nan 0.000 0.402 100 Y N 1.494 121.845 120.300 0.084 0.000 2.114 100 Y HA -0.324 4.226 4.550 0.001 0.000 0.282 100 Y C 2.769 178.777 175.900 0.181 0.000 1.165 100 Y CA 1.852 60.048 58.100 0.160 0.000 1.148 100 Y CB -0.284 38.249 38.460 0.122 0.000 0.972 100 Y HN 0.005 nan 8.280 nan 0.000 0.504 101 R N 0.517 121.232 120.500 0.358 0.000 2.249 101 R HA -0.174 4.166 4.340 0.001 0.000 0.230 101 R C 2.129 178.476 176.300 0.078 0.000 1.121 101 R CA 1.419 57.658 56.100 0.231 0.000 0.997 101 R CB -0.370 30.034 30.300 0.173 0.000 0.867 101 R HN 0.628 nan 8.270 nan 0.000 0.465 102 L N -0.040 121.206 121.223 0.039 0.000 2.298 102 L HA 0.052 4.393 4.340 0.001 0.000 0.209 102 L C 1.033 177.852 176.870 -0.085 0.000 1.084 102 L CA 1.205 56.037 54.840 -0.013 0.000 0.816 102 L CB 0.283 42.339 42.059 -0.004 0.000 0.967 102 L HN 0.129 nan 8.230 nan 0.000 0.460 103 T N -3.556 110.901 114.554 -0.162 0.000 3.287 103 T HA 0.229 4.580 4.350 0.001 0.000 0.253 103 T C 0.077 174.392 174.700 -0.641 0.000 0.975 103 T CA -0.204 61.684 62.100 -0.354 0.000 0.912 103 T CB -0.030 68.589 68.868 -0.415 0.000 1.071 103 T HN 0.416 nan 8.240 nan 0.000 0.578 104 Y N -0.456 119.703 120.300 -0.235 0.000 2.957 104 Y HA 0.426 4.976 4.550 0.001 0.000 0.243 104 Y C 1.988 177.808 175.900 -0.133 0.000 1.075 104 Y CA 0.052 58.005 58.100 -0.245 0.000 1.331 104 Y CB -0.022 38.135 38.460 -0.506 0.000 1.401 104 Y HN 0.328 nan 8.280 nan 0.000 0.475 105 G N 0.405 109.250 108.800 0.074 0.000 2.313 105 G HA2 -0.216 3.745 3.960 0.001 0.000 0.215 105 G HA3 -0.216 3.745 3.960 0.001 0.000 0.215 105 G C 0.039 174.993 174.900 0.089 0.000 1.023 105 G CA -0.026 45.111 45.100 0.061 0.000 0.626 105 G HN 0.228 nan 8.290 nan 0.000 0.503 106 E N 2.087 122.367 120.200 0.134 0.000 2.351 106 E HA 0.266 4.617 4.350 0.001 0.000 0.266 106 E C 0.058 176.791 176.600 0.222 0.000 1.031 106 E CA -0.111 56.389 56.400 0.166 0.000 0.911 106 E CB 0.404 30.230 29.700 0.210 0.000 0.986 106 E HN 0.506 nan 8.360 nan 0.000 0.446 107 E N 2.741 122.971 120.200 0.049 0.000 2.729 107 E HA -0.126 4.224 4.350 0.001 0.000 0.246 107 E C 0.339 176.976 176.600 0.062 0.000 0.984 107 E CA 0.155 56.516 56.400 -0.066 0.000 0.951 107 E CB 0.212 29.631 29.700 -0.468 0.000 0.914 107 E HN 0.452 nan 8.360 nan 0.000 0.509 108 I N 2.965 123.590 120.570 0.092 0.000 2.826 108 I HA -0.124 4.046 4.170 0.001 0.000 0.295 108 I C 0.615 176.635 176.117 -0.162 0.000 1.213 108 I CA 0.372 61.473 61.300 -0.331 0.000 1.436 108 I CB 0.596 38.346 38.000 -0.417 0.000 1.348 108 I HN 0.415 nan 8.210 nan 0.000 0.570 109 S N 5.976 121.496 115.700 -0.299 0.000 2.554 109 S HA 0.017 4.488 4.470 0.001 0.000 0.290 109 S C 1.172 175.714 174.600 -0.097 0.000 1.309 109 S CA -0.066 58.057 58.200 -0.128 0.000 1.047 109 S CB 0.400 63.508 63.200 -0.153 0.000 0.828 109 S HN 0.572 nan 8.310 nan 0.000 0.509 110 I N 3.023 123.594 120.570 0.001 0.000 2.233 110 I HA -0.068 4.103 4.170 0.001 0.000 0.243 110 I C 2.554 178.643 176.117 -0.046 0.000 1.093 110 I CA 1.171 62.491 61.300 0.033 0.000 1.380 110 I CB -0.594 37.527 38.000 0.201 0.000 1.067 110 I HN 0.788 nan 8.210 nan 0.000 0.413 111 E N 1.034 121.216 120.200 -0.029 0.000 2.171 111 E HA -0.251 4.099 4.350 0.001 0.000 0.197 111 E C 2.226 178.649 176.600 -0.295 0.000 0.997 111 E CA 1.484 57.717 56.400 -0.279 0.000 0.810 111 E CB 0.151 29.811 29.700 -0.067 0.000 0.738 111 E HN 0.282 nan 8.360 nan 0.000 0.467 112 M N 0.156 119.634 119.600 -0.203 0.000 2.081 112 M HA -0.075 4.405 4.480 0.001 0.000 0.261 112 M C 2.340 178.522 176.300 -0.197 0.000 1.075 112 M CA 0.834 56.015 55.300 -0.199 0.000 1.133 112 M CB -1.428 31.031 32.600 -0.235 0.000 1.330 112 M HN 0.226 nan 8.290 nan 0.000 0.414 113 L N 0.896 122.002 121.223 -0.196 0.000 1.997 113 L HA -0.211 4.130 4.340 0.001 0.000 0.216 113 L C 2.392 179.178 176.870 -0.140 0.000 1.074 113 L CA 2.550 57.303 54.840 -0.146 0.000 0.763 113 L CB -1.261 40.729 42.059 -0.116 0.000 0.890 113 L HN 0.285 nan 8.230 nan 0.000 0.434 114 A N -0.600 122.100 122.820 -0.201 0.000 1.841 114 A HA -0.265 4.055 4.320 0.001 0.000 0.216 114 A C 2.236 179.700 177.584 -0.200 0.000 1.199 114 A CA 2.074 53.973 52.037 -0.230 0.000 0.621 114 A CB -0.753 17.964 19.000 -0.471 0.000 0.835 114 A HN 0.521 nan 8.150 nan 0.000 0.445 115 K N -0.864 119.390 120.400 -0.244 0.000 2.589 115 K HA -0.145 4.175 4.320 0.001 0.000 0.195 115 K C 1.566 178.109 176.600 -0.096 0.000 1.040 115 K CA 1.177 57.365 56.287 -0.164 0.000 0.950 115 K CB -0.015 32.388 32.500 -0.162 0.000 0.781 115 K HN 0.339 nan 8.250 nan 0.000 0.486 116 K N 1.401 121.748 120.400 -0.088 0.000 2.253 116 K HA 0.013 4.334 4.320 0.001 0.000 0.225 116 K C 1.754 178.335 176.600 -0.032 0.000 1.037 116 K CA 0.388 56.647 56.287 -0.047 0.000 0.928 116 K CB -0.303 32.173 32.500 -0.040 0.000 1.057 116 K HN 0.009 nan 8.250 nan 0.000 0.462 117 I N 0.412 120.960 120.570 -0.035 0.000 2.657 117 I HA -0.228 3.942 4.170 0.001 0.000 0.261 117 I C 1.836 177.960 176.117 0.011 0.000 1.212 117 I CA 1.445 62.736 61.300 -0.015 0.000 1.453 117 I CB -1.661 36.323 38.000 -0.028 0.000 1.092 117 I HN 0.213 nan 8.210 nan 0.000 0.452 118 C N 1.596 120.890 119.300 -0.011 0.000 2.467 118 C HA -0.057 4.403 4.460 0.001 0.000 0.279 118 C C 2.387 177.380 174.990 0.005 0.000 1.347 118 C CA 0.830 59.848 59.018 0.000 0.000 1.748 118 C CB -0.954 26.764 27.740 -0.036 0.000 1.977 118 C HN 0.528 nan 8.230 nan 0.000 0.501 119 D N 0.844 121.240 120.400 -0.006 0.000 2.117 119 D HA -0.078 4.562 4.640 0.001 0.000 0.197 119 D C 1.903 178.211 176.300 0.013 0.000 0.987 119 D CA 1.268 55.271 54.000 0.004 0.000 0.829 119 D CB -0.341 40.459 40.800 0.000 0.000 0.961 119 D HN 0.491 nan 8.370 nan 0.000 0.460 120 I N 0.560 121.137 120.570 0.011 0.000 2.179 120 I HA -0.265 3.905 4.170 0.001 0.000 0.242 120 I C 2.360 178.456 176.117 -0.035 0.000 1.088 120 I CA 1.019 62.319 61.300 0.001 0.000 1.357 120 I CB -0.161 37.844 38.000 0.009 0.000 1.051 120 I HN -0.099 nan 8.210 nan 0.000 0.409 121 K N 0.409 120.819 120.400 0.018 0.000 2.074 121 K HA -0.277 4.043 4.320 0.001 0.000 0.209 121 K C 2.296 178.834 176.600 -0.102 0.000 1.048 121 K CA 1.574 57.821 56.287 -0.066 0.000 0.926 121 K CB -0.156 32.396 32.500 0.086 0.000 0.713 121 K HN 0.229 nan 8.250 nan 0.000 0.444 122 Q N -0.036 119.757 119.800 -0.011 0.000 2.123 122 Q HA -0.040 4.301 4.340 0.001 0.000 0.199 122 Q C 1.799 177.841 176.000 0.070 0.000 0.966 122 Q CA 1.648 57.465 55.803 0.024 0.000 0.845 122 Q CB -0.059 28.698 28.738 0.033 0.000 0.907 122 Q HN 0.341 nan 8.270 nan 0.000 0.439 123 A N -0.589 122.278 122.820 0.079 0.000 2.067 123 A HA -0.114 4.207 4.320 0.001 0.000 0.219 123 A C 1.585 179.271 177.584 0.170 0.000 1.158 123 A CA 0.584 52.695 52.037 0.124 0.000 0.661 123 A CB -0.765 18.242 19.000 0.012 0.000 0.801 123 A HN 0.497 nan 8.150 nan 0.000 0.452 124 Y N -0.265 119.944 120.300 -0.151 0.000 2.578 124 Y HA -0.059 4.491 4.550 0.001 0.000 0.297 124 Y C 2.317 178.132 175.900 -0.141 0.000 1.176 124 Y CA 0.778 58.741 58.100 -0.229 0.000 1.315 124 Y CB 0.174 38.265 38.460 -0.615 0.000 1.031 124 Y HN 0.335 nan 8.280 nan 0.000 0.524 125 T N -0.717 113.878 114.554 0.068 0.000 2.925 125 T HA -0.132 4.218 4.350 0.001 0.000 0.245 125 T C 1.485 176.230 174.700 0.075 0.000 1.025 125 T CA 0.987 63.117 62.100 0.049 0.000 1.149 125 T CB -0.004 68.895 68.868 0.051 0.000 0.866 125 T HN 0.433 nan 8.240 nan 0.000 0.437 126 Q N 0.492 120.371 119.800 0.131 0.000 2.222 126 Q HA 0.210 4.551 4.340 0.001 0.000 0.206 126 Q C -0.457 175.501 176.000 -0.069 0.000 0.877 126 Q CA 0.031 55.866 55.803 0.053 0.000 0.958 126 Q CB -0.116 28.637 28.738 0.025 0.000 1.075 126 Q HN 0.473 nan 8.270 nan 0.000 0.483 127 H N -0.065 118.980 119.070 -0.042 0.000 2.569 127 H HA 0.495 5.052 4.556 0.001 0.000 0.357 127 H C 0.022 175.300 175.328 -0.082 0.000 1.153 127 H CA -0.236 55.774 56.048 -0.063 0.000 1.193 127 H CB 1.710 31.424 29.762 -0.081 0.000 1.602 127 H HN 0.335 nan 8.280 nan 0.000 0.523 128 G N 0.764 109.581 108.800 0.029 0.000 2.202 128 G HA2 0.324 4.285 3.960 0.001 0.000 0.251 128 G HA3 0.324 4.285 3.960 0.001 0.000 0.251 128 G C 0.551 175.436 174.900 -0.024 0.000 1.219 128 G CA 0.236 45.332 45.100 -0.006 0.000 0.943 128 G HN 1.020 nan 8.290 nan 0.000 0.465 129 G N -0.474 108.307 108.800 -0.032 0.000 2.392 129 G HA2 0.224 4.184 3.960 0.001 0.000 0.256 129 G HA3 0.224 4.184 3.960 0.001 0.000 0.256 129 G C -0.135 174.712 174.900 -0.089 0.000 0.920 129 G CA 0.374 45.449 45.100 -0.043 0.000 1.316 129 G HN 2.130 nan 8.290 nan 0.000 0.416 130 V N 3.319 123.171 119.914 -0.104 0.000 2.926 130 V HA 0.443 4.563 4.120 0.001 0.000 0.251 130 V C 0.126 176.141 176.094 -0.132 0.000 1.724 130 V CA -0.194 61.996 62.300 -0.182 0.000 0.858 130 V CB 0.751 32.306 31.823 -0.447 0.000 1.199 130 V HN 1.441 nan 8.190 nan 0.000 0.490 131 R N 6.279 126.758 120.500 -0.035 0.000 2.442 131 R HA 0.612 4.952 4.340 0.001 0.000 0.291 131 R C -2.576 173.749 176.300 0.042 0.000 1.069 131 R CA -1.295 54.818 56.100 0.022 0.000 1.022 131 R CB 0.157 30.495 30.300 0.065 0.000 0.976 131 R HN 0.433 nan 8.270 nan 0.000 0.443 132 P HA -0.098 nan 4.420 nan 0.000 0.269 132 P C -0.701 176.642 177.300 0.071 0.000 1.211 132 P CA 0.169 63.231 63.100 -0.062 0.000 0.781 132 P CB 0.329 32.017 31.700 -0.020 0.000 0.877 133 F N 0.013 120.049 119.950 0.143 0.000 2.529 133 F HA 0.205 4.733 4.527 0.001 0.000 0.365 133 F C 1.801 177.643 175.800 0.070 0.000 1.102 133 F CA -0.515 57.538 58.000 0.087 0.000 1.271 133 F CB 0.278 39.295 39.000 0.028 0.000 1.120 133 F HN 0.282 nan 8.300 nan 0.000 0.579 134 G N 2.903 111.864 108.800 0.268 0.000 3.458 134 G HA2 0.394 4.354 3.960 0.001 0.000 0.256 134 G HA3 0.394 4.354 3.960 0.001 0.000 0.256 134 G C -1.006 173.973 174.900 0.132 0.000 0.938 134 G CA -0.147 45.051 45.100 0.162 0.000 1.890 134 G HN 0.542 nan 8.290 nan 0.000 0.639 135 V N -0.567 119.433 119.914 0.144 0.000 3.000 135 V HA 0.763 4.884 4.120 0.001 0.000 0.300 135 V C -1.022 175.134 176.094 0.103 0.000 1.251 135 V CA -0.642 61.724 62.300 0.110 0.000 0.972 135 V CB 2.121 34.002 31.823 0.096 0.000 1.065 135 V HN 0.257 nan 8.190 nan 0.000 0.431 136 S N 5.508 121.257 115.700 0.081 0.000 2.578 136 S HA 0.851 5.322 4.470 0.001 0.000 0.301 136 S C -0.767 173.879 174.600 0.076 0.000 1.091 136 S CA -0.608 57.639 58.200 0.078 0.000 1.032 136 S CB 1.553 64.793 63.200 0.066 0.000 1.064 136 S HN 0.726 nan 8.310 nan 0.000 0.508 137 L N 2.098 123.371 121.223 0.084 0.000 2.319 137 L HA 0.616 4.956 4.340 0.001 0.000 0.267 137 L C -1.036 175.891 176.870 0.096 0.000 1.011 137 L CA -0.756 54.135 54.840 0.085 0.000 0.818 137 L CB 1.322 43.430 42.059 0.082 0.000 1.316 137 L HN 0.385 nan 8.230 nan 0.000 0.432 138 L N 3.565 124.840 121.223 0.088 0.000 2.384 138 L HA 0.451 4.791 4.340 0.001 0.000 0.261 138 L C -0.990 175.940 176.870 0.100 0.000 1.024 138 L CA -0.360 54.535 54.840 0.092 0.000 0.899 138 L CB 1.237 43.327 42.059 0.052 0.000 1.243 138 L HN 0.427 nan 8.230 nan 0.000 0.449 139 I N 2.520 123.177 120.570 0.145 0.000 2.331 139 I HA 0.659 4.830 4.170 0.001 0.000 0.292 139 I C 0.398 176.599 176.117 0.140 0.000 0.998 139 I CA 0.121 61.512 61.300 0.151 0.000 1.267 139 I CB 1.598 39.709 38.000 0.186 0.000 1.386 139 I HN 0.498 nan 8.210 nan 0.000 0.476 140 A N 3.977 126.844 122.820 0.078 0.000 2.539 140 A HA 1.008 5.328 4.320 0.001 0.000 0.296 140 A C -0.316 177.278 177.584 0.017 0.000 1.073 140 A CA -0.121 51.932 52.037 0.026 0.000 0.700 140 A CB 1.750 20.752 19.000 0.004 0.000 1.296 140 A HN 0.928 nan 8.150 nan 0.000 0.405 141 G N -0.463 108.335 108.800 -0.004 0.000 2.427 141 G HA2 0.500 4.460 3.960 0.001 0.000 0.306 141 G HA3 0.500 4.460 3.960 0.001 0.000 0.306 141 G C -1.853 173.054 174.900 0.011 0.000 1.280 141 G CA -0.525 44.562 45.100 -0.021 0.000 0.837 141 G HN 0.637 nan 8.290 nan 0.000 0.482 142 I N 1.813 122.411 120.570 0.046 0.000 2.388 142 I HA 0.289 4.459 4.170 0.001 0.000 0.281 142 I C -0.826 175.370 176.117 0.132 0.000 1.046 142 I CA -0.795 60.558 61.300 0.088 0.000 1.187 142 I CB 0.750 38.818 38.000 0.113 0.000 1.351 142 I HN 0.367 nan 8.210 nan 0.000 0.472 143 D N 7.456 127.911 120.400 0.092 0.000 2.517 143 D HA 0.147 4.787 4.640 0.001 0.000 0.220 143 D C -0.012 176.333 176.300 0.074 0.000 1.158 143 D CA -0.044 54.015 54.000 0.099 0.000 0.992 143 D CB 0.091 40.941 40.800 0.084 0.000 1.058 143 D HN 0.301 nan 8.370 nan 0.000 0.516 144 K N 3.023 123.470 120.400 0.079 0.000 5.349 144 K HA -0.260 4.060 4.320 0.001 0.000 0.360 144 K C 0.218 176.844 176.600 0.042 0.000 0.960 144 K CA 0.222 56.541 56.287 0.052 0.000 1.134 144 K CB -0.726 31.799 32.500 0.040 0.000 1.782 144 K HN 0.467 nan 8.250 nan 0.000 0.408 145 N N -0.995 117.730 118.700 0.043 0.000 2.932 145 N HA -0.225 4.515 4.740 0.001 0.000 0.227 145 N C 0.045 175.572 175.510 0.028 0.000 0.854 145 N CA 2.113 55.183 53.050 0.032 0.000 1.064 145 N CB -0.500 38.002 38.487 0.025 0.000 1.029 145 N HN 0.759 nan 8.380 nan 0.000 0.619 146 E N 0.832 121.051 120.200 0.031 0.000 2.081 146 E HA 0.631 4.981 4.350 0.001 0.000 0.281 146 E C -0.694 175.917 176.600 0.017 0.000 0.986 146 E CA -0.322 56.091 56.400 0.021 0.000 0.796 146 E CB 0.715 30.429 29.700 0.023 0.000 1.085 146 E HN 0.320 nan 8.360 nan 0.000 0.398 147 A N 5.645 128.469 122.820 0.005 0.000 2.260 147 A HA 0.661 4.981 4.320 0.001 0.000 0.308 147 A C -0.253 177.303 177.584 -0.047 0.000 1.254 147 A CA -0.500 51.533 52.037 -0.006 0.000 0.874 147 A CB 0.452 19.454 19.000 0.004 0.000 1.153 147 A HN 0.711 nan 8.150 nan 0.000 0.527 148 R N 0.560 121.006 120.500 -0.090 0.000 2.905 148 R HA 0.770 5.110 4.340 0.001 0.000 0.260 148 R C -1.822 174.299 176.300 -0.298 0.000 1.086 148 R CA -0.875 55.088 56.100 -0.229 0.000 0.978 148 R CB 2.007 32.102 30.300 -0.342 0.000 1.215 148 R HN 0.604 nan 8.270 nan 0.000 0.480 149 L N 0.906 121.833 121.223 -0.494 0.000 2.493 149 L HA 0.583 4.923 4.340 0.001 0.000 0.265 149 L C -1.940 174.619 176.870 -0.518 0.000 0.954 149 L CA -0.272 54.356 54.840 -0.354 0.000 0.844 149 L CB 1.690 43.663 42.059 -0.143 0.000 1.302 149 L HN 0.442 nan 8.230 nan 0.000 0.405 150 F N 2.270 122.247 119.950 0.046 0.000 2.563 150 F HA 0.608 5.135 4.527 0.001 0.000 0.316 150 F C -0.132 175.722 175.800 0.090 0.000 1.076 150 F CA -0.553 57.469 58.000 0.037 0.000 0.921 150 F CB 2.071 41.069 39.000 -0.002 0.000 1.209 150 F HN 0.524 nan 8.300 nan 0.000 0.462 151 E N 1.438 121.831 120.200 0.321 0.000 2.165 151 E HA 0.418 4.769 4.350 0.001 0.000 0.266 151 E C -0.895 175.805 176.600 0.166 0.000 0.889 151 E CA -0.562 55.992 56.400 0.258 0.000 0.756 151 E CB 1.547 31.487 29.700 0.400 0.000 1.131 151 E HN 0.754 nan 8.360 nan 0.000 0.411 152 T N 1.133 115.762 114.554 0.125 0.000 2.881 152 T HA 0.465 4.816 4.350 0.001 0.000 0.278 152 T C -0.260 174.489 174.700 0.082 0.000 0.982 152 T CA -0.737 61.414 62.100 0.084 0.000 0.989 152 T CB 1.512 70.423 68.868 0.072 0.000 1.058 152 T HN 0.511 nan 8.240 nan 0.000 0.529 153 D N -0.543 119.898 120.400 0.067 0.000 2.753 153 D HA 0.386 5.027 4.640 0.001 0.000 0.224 153 D C -2.810 173.529 176.300 0.065 0.000 1.213 153 D CA -2.320 51.718 54.000 0.064 0.000 0.833 153 D CB 1.635 42.465 40.800 0.050 0.000 1.607 153 D HN 0.186 nan 8.370 nan 0.000 0.463 154 P HA 0.076 nan 4.420 nan 0.000 0.316 154 P C -0.880 176.438 177.300 0.030 0.000 1.508 154 P CA 0.735 63.879 63.100 0.073 0.000 0.741 154 P CB -0.493 31.255 31.700 0.080 0.000 1.593 155 S N -2.295 113.422 115.700 0.028 0.000 2.888 155 S HA 0.456 4.927 4.470 0.001 0.000 0.145 155 S C 0.046 174.657 174.600 0.019 0.000 0.705 155 S CA -0.415 57.795 58.200 0.016 0.000 0.891 155 S CB -0.756 62.450 63.200 0.011 0.000 1.592 155 S HN 0.448 nan 8.310 nan 0.000 0.514 156 G N 0.492 109.304 108.800 0.019 0.000 2.797 156 G HA2 0.399 4.359 3.960 0.001 0.000 0.686 156 G HA3 0.399 4.359 3.960 0.001 0.000 0.686 156 G C -0.084 174.821 174.900 0.010 0.000 1.452 156 G CA -0.476 44.630 45.100 0.010 0.000 0.986 156 G HN 2.355 nan 8.290 nan 0.000 0.595 157 A N 1.292 124.110 122.820 -0.004 0.000 2.480 157 A HA 0.557 4.878 4.320 0.001 0.000 0.302 157 A C 0.091 177.660 177.584 -0.024 0.000 1.151 157 A CA -0.083 51.955 52.037 0.001 0.000 0.907 157 A CB 0.231 19.251 19.000 0.033 0.000 1.487 157 A HN 1.484 nan 8.150 nan 0.000 0.396 158 L N 3.053 124.257 121.223 -0.032 0.000 2.922 158 L HA 0.217 4.557 4.340 0.001 0.000 0.244 158 L C -0.034 176.812 176.870 -0.040 0.000 1.324 158 L CA 0.432 55.247 54.840 -0.043 0.000 1.172 158 L CB -0.671 41.367 42.059 -0.037 0.000 1.545 158 L HN 0.695 nan 8.230 nan 0.000 0.438 159 I N -1.950 118.596 120.570 -0.040 0.000 2.442 159 I HA 0.280 4.450 4.170 0.001 0.000 0.279 159 I C 0.093 176.075 176.117 -0.225 0.000 1.081 159 I CA -0.426 60.739 61.300 -0.225 0.000 1.197 159 I CB 0.779 38.590 38.000 -0.315 0.000 1.394 159 I HN 0.131 nan 8.210 nan 0.000 0.488 160 E N 5.867 126.002 120.200 -0.108 0.000 1.996 160 E HA 0.235 4.586 4.350 0.001 0.000 0.280 160 E C -1.149 175.257 176.600 -0.323 0.000 1.092 160 E CA -0.411 55.901 56.400 -0.147 0.000 0.862 160 E CB 0.564 30.259 29.700 -0.007 0.000 1.066 160 E HN 0.552 nan 8.360 nan 0.000 0.396 161 Y N 2.856 123.066 120.300 -0.150 0.000 2.334 161 Y HA 0.143 4.693 4.550 0.001 0.000 0.325 161 Y C 1.323 177.099 175.900 -0.208 0.000 1.308 161 Y CA -0.548 57.458 58.100 -0.156 0.000 1.389 161 Y CB 0.817 39.189 38.460 -0.147 0.000 1.328 161 Y HN 0.394 nan 8.280 nan 0.000 0.532 162 K N 0.569 120.950 120.400 -0.032 0.000 2.354 162 K HA 0.504 4.825 4.320 0.001 0.000 0.194 162 K C -1.198 175.141 176.600 -0.435 0.000 1.045 162 K CA 0.413 56.587 56.287 -0.188 0.000 1.026 162 K CB 0.785 33.182 32.500 -0.173 0.000 0.866 162 K HN 0.614 nan 8.250 nan 0.000 0.530 163 A N -1.008 121.584 122.820 -0.380 0.000 2.541 163 A HA 0.441 4.761 4.320 0.001 0.000 0.312 163 A C -0.555 176.789 177.584 -0.400 0.000 1.025 163 A CA -0.475 51.338 52.037 -0.374 0.000 0.887 163 A CB 0.464 19.150 19.000 -0.523 0.000 1.189 163 A HN -0.016 nan 8.150 nan 0.000 0.377 164 T N -0.086 114.239 114.554 -0.382 0.000 2.587 164 T HA 1.032 5.382 4.350 0.001 0.000 0.282 164 T C -0.926 173.599 174.700 -0.292 0.000 1.018 164 T CA 0.595 62.374 62.100 -0.534 0.000 1.120 164 T CB 1.399 69.617 68.868 -1.084 0.000 1.538 164 T HN 2.628 nan 8.240 nan 0.000 0.480 165 A N 0.528 123.191 122.820 -0.261 0.000 2.599 165 A HA 0.709 5.030 4.320 0.001 0.000 0.294 165 A C -1.675 175.849 177.584 -0.099 0.000 1.055 165 A CA -0.604 51.349 52.037 -0.141 0.000 0.683 165 A CB 0.684 19.614 19.000 -0.117 0.000 1.278 165 A HN 1.258 nan 8.150 nan 0.000 0.412 166 I N -1.375 119.162 120.570 -0.055 0.000 2.802 166 I HA 0.934 5.104 4.170 0.001 0.000 0.298 166 I C 0.348 176.455 176.117 -0.018 0.000 1.176 166 I CA -0.127 61.157 61.300 -0.026 0.000 1.025 166 I CB 2.015 40.014 38.000 -0.001 0.000 1.243 166 I HN 2.250 nan 8.210 nan 0.000 0.424 167 G N 2.975 111.770 108.800 -0.009 0.000 2.460 167 G HA2 -0.223 3.737 3.960 0.001 0.000 0.207 167 G HA3 -0.223 3.737 3.960 0.001 0.000 0.207 167 G C 0.337 175.233 174.900 -0.007 0.000 1.170 167 G CA 0.476 45.573 45.100 -0.004 0.000 1.151 167 G HN 1.144 nan 8.290 nan 0.000 0.575 168 S N 0.216 115.911 115.700 -0.008 0.000 2.462 168 S HA 0.112 4.582 4.470 0.001 0.000 0.219 168 S C 2.153 176.745 174.600 -0.013 0.000 1.048 168 S CA 2.706 60.901 58.200 -0.009 0.000 1.119 168 S CB -1.126 62.068 63.200 -0.009 0.000 1.100 168 S HN 2.224 nan 8.310 nan 0.000 0.411 169 G N 1.425 110.214 108.800 -0.018 0.000 3.452 169 G HA2 0.212 4.172 3.960 0.001 0.000 0.258 169 G HA3 0.212 4.172 3.960 0.001 0.000 0.258 169 G C 0.941 175.824 174.900 -0.029 0.000 1.305 169 G CA -0.427 44.661 45.100 -0.021 0.000 1.514 169 G HN 0.449 nan 8.290 nan 0.000 0.593 170 R N 0.770 121.253 120.500 -0.028 0.000 2.205 170 R HA -0.145 4.196 4.340 0.001 0.000 0.221 170 R C -0.309 175.967 176.300 -0.040 0.000 1.101 170 R CA 2.044 58.121 56.100 -0.038 0.000 0.869 170 R CB -1.177 29.105 30.300 -0.030 0.000 0.815 170 R HN 0.221 nan 8.270 nan 0.000 0.434 171 P HA -0.118 nan 4.420 nan 0.000 0.218 171 P C 1.454 178.737 177.300 -0.029 0.000 1.146 171 P CA 1.032 64.114 63.100 -0.030 0.000 0.813 171 P CB -0.047 31.641 31.700 -0.021 0.000 0.778 172 V N -0.236 119.662 119.914 -0.026 0.000 2.282 172 V HA -0.226 3.894 4.120 0.001 0.000 0.249 172 V C 2.449 178.526 176.094 -0.028 0.000 1.057 172 V CA 2.518 64.803 62.300 -0.024 0.000 1.032 172 V CB -1.288 30.523 31.823 -0.021 0.000 0.645 172 V HN 0.115 nan 8.190 nan 0.000 0.447 173 V N -3.820 116.072 119.914 -0.037 0.000 3.048 173 V HA 0.112 4.233 4.120 0.001 0.000 0.241 173 V C 2.065 178.123 176.094 -0.061 0.000 1.129 173 V CA 1.166 63.440 62.300 -0.043 0.000 1.128 173 V CB -0.216 31.580 31.823 -0.046 0.000 0.849 173 V HN 0.395 nan 8.190 nan 0.000 0.475 174 M N 0.597 120.152 119.600 -0.075 0.000 2.521 174 M HA -0.149 4.331 4.480 0.001 0.000 0.260 174 M C 1.636 177.887 176.300 -0.082 0.000 1.068 174 M CA 1.973 57.210 55.300 -0.105 0.000 1.060 174 M CB -0.092 32.447 32.600 -0.102 0.000 1.398 174 M HN 0.580 nan 8.290 nan 0.000 0.473 175 E N -1.481 118.687 120.200 -0.053 0.000 2.508 175 E HA -0.019 4.332 4.350 0.001 0.000 0.217 175 E C 1.381 177.966 176.600 -0.025 0.000 0.896 175 E CA -0.081 56.298 56.400 -0.035 0.000 1.118 175 E CB 0.179 29.864 29.700 -0.025 0.000 1.133 175 E HN 0.328 nan 8.360 nan 0.000 0.526 176 L N 1.343 122.550 121.223 -0.027 0.000 1.948 176 L HA -0.145 4.195 4.340 0.001 0.000 0.212 176 L C 1.837 178.701 176.870 -0.010 0.000 1.074 176 L CA 1.771 56.601 54.840 -0.017 0.000 0.753 176 L CB -0.687 41.361 42.059 -0.018 0.000 0.888 176 L HN 0.034 nan 8.230 nan 0.000 0.432 177 L N 0.414 121.624 121.223 -0.021 0.000 2.151 177 L HA -0.269 4.072 4.340 0.001 0.000 0.215 177 L C 2.559 179.430 176.870 0.003 0.000 1.084 177 L CA 1.987 56.821 54.840 -0.010 0.000 0.764 177 L CB -1.469 40.549 42.059 -0.068 0.000 0.891 177 L HN 0.526 nan 8.230 nan 0.000 0.435 178 E N -0.203 119.987 120.200 -0.017 0.000 2.301 178 E HA -0.247 4.103 4.350 0.001 0.000 0.202 178 E C 1.844 178.458 176.600 0.022 0.000 1.017 178 E CA 1.658 58.054 56.400 -0.006 0.000 0.831 178 E CB 0.107 29.800 29.700 -0.010 0.000 0.742 178 E HN 0.566 nan 8.360 nan 0.000 0.491 179 K N -0.782 119.635 120.400 0.030 0.000 2.313 179 K HA 0.037 4.357 4.320 0.001 0.000 0.215 179 K C 1.723 178.356 176.600 0.055 0.000 1.109 179 K CA 0.611 56.919 56.287 0.036 0.000 0.895 179 K CB -0.054 32.458 32.500 0.020 0.000 1.234 179 K HN 0.053 nan 8.250 nan 0.000 0.463 180 E N 1.348 121.581 120.200 0.054 0.000 2.489 180 E HA -0.081 4.270 4.350 0.001 0.000 0.193 180 E C 0.107 176.747 176.600 0.067 0.000 1.057 180 E CA -0.075 56.352 56.400 0.045 0.000 0.866 180 E CB -0.501 29.213 29.700 0.024 0.000 0.916 180 E HN 0.257 nan 8.360 nan 0.000 0.500 181 Y N 2.357 122.647 120.300 -0.016 0.000 2.426 181 Y HA 0.200 4.750 4.550 0.001 0.000 0.344 181 Y C 0.051 175.945 175.900 -0.010 0.000 1.256 181 Y CA 0.170 58.261 58.100 -0.015 0.000 1.451 181 Y CB 0.566 39.015 38.460 -0.017 0.000 1.342 181 Y HN -0.175 nan 8.280 nan 0.000 0.600 182 R N 2.967 123.001 120.500 -0.777 0.000 2.651 182 R HA 0.191 4.531 4.340 0.001 0.000 0.278 182 R C -1.016 174.830 176.300 -0.757 0.000 1.010 182 R CA -0.876 54.915 56.100 -0.515 0.000 0.896 182 R CB 1.219 31.353 30.300 -0.276 0.000 1.211 182 R HN 0.588 nan 8.270 nan 0.000 0.456 183 D N 1.250 121.483 120.400 -0.277 0.000 2.488 183 D HA -0.069 4.571 4.640 0.001 0.000 0.260 183 D C 0.260 176.481 176.300 -0.133 0.000 1.273 183 D CA 1.118 55.050 54.000 -0.114 0.000 0.912 183 D CB 0.169 40.990 40.800 0.035 0.000 0.982 183 D HN 0.546 nan 8.370 nan 0.000 0.492 184 D N -0.637 119.630 120.400 -0.223 0.000 2.331 184 D HA -0.057 4.584 4.640 0.001 0.000 0.300 184 D C 0.689 176.892 176.300 -0.162 0.000 1.090 184 D CA -0.352 53.560 54.000 -0.145 0.000 0.905 184 D CB 0.203 40.934 40.800 -0.114 0.000 1.600 184 D HN 0.125 nan 8.370 nan 0.000 0.511 185 I N 1.937 122.352 120.570 -0.259 0.000 3.153 185 I HA 0.080 4.250 4.170 0.001 0.000 0.330 185 I C 0.604 176.657 176.117 -0.107 0.000 1.198 185 I CA 0.290 61.472 61.300 -0.197 0.000 1.475 185 I CB -0.278 37.564 38.000 -0.264 0.000 1.295 185 I HN 0.145 nan 8.210 nan 0.000 0.540 186 T N 3.615 118.128 114.554 -0.068 0.000 2.849 186 T HA 0.463 4.813 4.350 0.001 0.000 0.276 186 T C 1.076 175.762 174.700 -0.024 0.000 0.971 186 T CA -0.587 61.489 62.100 -0.039 0.000 0.949 186 T CB 0.942 69.790 68.868 -0.034 0.000 1.093 186 T HN 0.684 nan 8.240 nan 0.000 0.545 187 L N -0.159 121.054 121.223 -0.017 0.000 2.005 187 L HA -0.029 4.311 4.340 0.001 0.000 0.207 187 L C 2.289 179.149 176.870 -0.017 0.000 1.072 187 L CA 1.526 56.358 54.840 -0.014 0.000 0.744 187 L CB -0.436 41.613 42.059 -0.016 0.000 0.895 187 L HN 0.726 nan 8.230 nan 0.000 0.433 188 D N -0.578 119.810 120.400 -0.020 0.000 2.378 188 D HA -0.127 4.514 4.640 0.001 0.000 0.227 188 D C 1.681 177.969 176.300 -0.021 0.000 1.012 188 D CA 0.619 54.606 54.000 -0.021 0.000 0.905 188 D CB 0.408 41.196 40.800 -0.020 0.000 0.895 188 D HN 0.435 nan 8.370 nan 0.000 0.532 189 E N -0.498 119.688 120.200 -0.023 0.000 2.251 189 E HA 0.037 4.387 4.350 0.001 0.000 0.194 189 E C 1.984 178.572 176.600 -0.019 0.000 0.964 189 E CA 0.180 56.563 56.400 -0.028 0.000 0.868 189 E CB 0.314 29.987 29.700 -0.044 0.000 0.828 189 E HN 0.155 nan 8.360 nan 0.000 0.481 190 G N 1.078 109.873 108.800 -0.008 0.000 2.623 190 G HA2 -0.128 3.832 3.960 0.001 0.000 0.214 190 G HA3 -0.128 3.832 3.960 0.001 0.000 0.214 190 G C 1.327 176.229 174.900 0.003 0.000 1.138 190 G CA 0.275 45.383 45.100 0.014 0.000 0.794 190 G HN 0.213 nan 8.290 nan 0.000 0.535 191 L N 1.042 122.259 121.223 -0.009 0.000 2.071 191 L HA -0.322 4.019 4.340 0.001 0.000 0.244 191 L C 2.605 179.467 176.870 -0.013 0.000 1.107 191 L CA 2.899 57.729 54.840 -0.016 0.000 0.838 191 L CB -0.757 41.291 42.059 -0.019 0.000 0.936 191 L HN 0.379 nan 8.230 nan 0.000 0.445 192 E N -0.878 119.315 120.200 -0.012 0.000 2.160 192 E HA -0.250 4.101 4.350 0.001 0.000 0.195 192 E C 2.126 178.723 176.600 -0.006 0.000 0.991 192 E CA 1.218 57.612 56.400 -0.011 0.000 0.810 192 E CB -0.275 29.418 29.700 -0.011 0.000 0.742 192 E HN 0.368 nan 8.360 nan 0.000 0.466 193 L N 1.111 122.335 121.223 0.002 0.000 1.965 193 L HA -0.309 4.032 4.340 0.001 0.000 0.226 193 L C 2.421 179.293 176.870 0.003 0.000 1.083 193 L CA 2.428 57.276 54.840 0.013 0.000 0.790 193 L CB -1.099 40.985 42.059 0.042 0.000 0.898 193 L HN 0.122 nan 8.230 nan 0.000 0.439 194 A N -1.112 121.706 122.820 -0.003 0.000 1.969 194 A HA -0.124 4.197 4.320 0.001 0.000 0.218 194 A C 2.252 179.824 177.584 -0.019 0.000 1.169 194 A CA 1.605 53.632 52.037 -0.016 0.000 0.635 194 A CB -0.767 18.220 19.000 -0.023 0.000 0.810 194 A HN 0.472 nan 8.150 nan 0.000 0.445 195 I N -0.894 119.665 120.570 -0.018 0.000 2.127 195 I HA -0.252 3.918 4.170 0.001 0.000 0.241 195 I C 2.620 178.727 176.117 -0.016 0.000 1.075 195 I CA 1.866 63.155 61.300 -0.019 0.000 1.334 195 I CB -1.049 36.940 38.000 -0.018 0.000 1.040 195 I HN 0.203 nan 8.210 nan 0.000 0.405 196 T N 0.631 115.178 114.554 -0.013 0.000 2.708 196 T HA -0.129 4.222 4.350 0.001 0.000 0.266 196 T C 2.062 176.754 174.700 -0.013 0.000 1.037 196 T CA 1.537 63.630 62.100 -0.012 0.000 1.146 196 T CB -0.309 68.554 68.868 -0.008 0.000 0.865 196 T HN 0.482 nan 8.240 nan 0.000 0.435 197 A N 1.520 124.332 122.820 -0.014 0.000 1.849 197 A HA -0.116 4.204 4.320 0.001 0.000 0.217 197 A C 2.279 179.850 177.584 -0.021 0.000 1.202 197 A CA 1.946 53.972 52.037 -0.018 0.000 0.629 197 A CB -1.263 17.724 19.000 -0.022 0.000 0.834 197 A HN 0.528 nan 8.150 nan 0.000 0.447 198 L N -0.553 120.656 121.223 -0.023 0.000 2.137 198 L HA -0.228 4.112 4.340 0.001 0.000 0.213 198 L C 2.465 179.322 176.870 -0.020 0.000 1.085 198 L CA 2.313 57.138 54.840 -0.024 0.000 0.760 198 L CB -0.434 41.610 42.059 -0.026 0.000 0.893 198 L HN 0.476 nan 8.230 nan 0.000 0.434 199 T N -0.740 113.803 114.554 -0.018 0.000 2.777 199 T HA -0.221 4.130 4.350 0.001 0.000 0.266 199 T C 1.808 176.500 174.700 -0.014 0.000 1.040 199 T CA 1.477 63.568 62.100 -0.015 0.000 1.141 199 T CB -0.108 68.752 68.868 -0.014 0.000 0.868 199 T HN 0.329 nan 8.240 nan 0.000 0.444 200 K N 1.105 121.496 120.400 -0.015 0.000 2.059 200 K HA -0.157 4.163 4.320 0.001 0.000 0.212 200 K C 2.362 178.954 176.600 -0.014 0.000 1.050 200 K CA 1.589 57.868 56.287 -0.014 0.000 0.927 200 K CB -0.304 32.188 32.500 -0.015 0.000 0.714 200 K HN 0.310 nan 8.250 nan 0.000 0.447 201 A N 0.702 123.512 122.820 -0.017 0.000 2.016 201 A HA -0.076 4.245 4.320 0.001 0.000 0.217 201 A C 0.989 178.565 177.584 -0.014 0.000 1.162 201 A CA 0.862 52.889 52.037 -0.016 0.000 0.662 201 A CB -0.108 18.880 19.000 -0.020 0.000 0.812 201 A HN 0.368 nan 8.150 nan 0.000 0.450 202 N N 0.761 119.453 118.700 -0.014 0.000 2.800 202 N HA 0.185 4.925 4.740 0.001 0.000 0.240 202 N C -1.231 174.272 175.510 -0.011 0.000 1.096 202 N CA -0.324 52.718 53.050 -0.013 0.000 0.877 202 N CB 0.452 38.931 38.487 -0.014 0.000 1.138 202 N HN 0.185 nan 8.380 nan 0.000 0.509 203 E N 2.002 122.196 120.200 -0.010 0.000 2.271 203 E HA 0.045 4.395 4.350 0.001 0.000 0.255 203 E C -1.046 175.549 176.600 -0.008 0.000 1.177 203 E CA 0.604 56.999 56.400 -0.009 0.000 0.946 203 E CB -0.125 29.570 29.700 -0.008 0.000 1.009 203 E HN 0.383 nan 8.360 nan 0.000 0.451 204 D N 2.849 123.244 120.400 -0.009 0.000 3.579 204 D HA -0.119 4.522 4.640 0.001 0.000 0.236 204 D C -1.197 175.097 176.300 -0.009 0.000 1.020 204 D CA 0.460 54.455 54.000 -0.008 0.000 1.030 204 D CB -1.375 39.421 40.800 -0.007 0.000 0.902 204 D HN 0.380 nan 8.370 nan 0.000 0.409 205 I N -0.303 120.260 120.570 -0.011 0.000 2.339 205 I HA 0.285 4.455 4.170 0.001 0.000 0.290 205 I C 1.004 177.114 176.117 -0.012 0.000 0.994 205 I CA -0.932 60.361 61.300 -0.012 0.000 1.191 205 I CB 1.319 39.311 38.000 -0.014 0.000 1.343 205 I HN -0.166 nan 8.210 nan 0.000 0.458 206 K N 6.322 126.715 120.400 -0.011 0.000 2.469 206 K HA 0.094 4.414 4.320 0.001 0.000 0.274 206 K C -2.138 174.454 176.600 -0.013 0.000 0.983 206 K CA -1.002 55.278 56.287 -0.011 0.000 0.974 206 K CB 0.281 32.775 32.500 -0.010 0.000 0.913 206 K HN 0.344 nan 8.250 nan 0.000 0.493 207 P HA 0.112 nan 4.420 nan 0.000 0.219 207 P C -1.184 176.108 177.300 -0.014 0.000 1.832 207 P CA -0.032 63.060 63.100 -0.014 0.000 1.014 207 P CB 0.289 31.981 31.700 -0.012 0.000 1.939 208 E N -1.571 118.620 120.200 -0.015 0.000 1.293 208 E HA -0.078 4.272 4.350 0.001 0.000 0.198 208 E C 0.883 177.473 176.600 -0.017 0.000 0.823 208 E CA -0.071 56.320 56.400 -0.015 0.000 0.951 208 E CB -1.931 27.762 29.700 -0.011 0.000 4.414 208 E HN -0.061 nan 8.360 nan 0.000 0.603 209 N N 1.189 119.879 118.700 -0.016 0.000 2.609 209 N HA 0.030 4.770 4.740 0.001 0.000 0.190 209 N C -0.115 175.381 175.510 -0.023 0.000 1.157 209 N CA 0.987 54.027 53.050 -0.018 0.000 0.918 209 N CB 0.413 38.891 38.487 -0.015 0.000 0.978 209 N HN 0.332 nan 8.380 nan 0.000 0.448 210 V N -3.421 116.478 119.914 -0.025 0.000 3.001 210 V HA 0.622 4.742 4.120 0.001 0.000 0.314 210 V C -0.541 175.533 176.094 -0.034 0.000 1.099 210 V CA -1.181 61.101 62.300 -0.030 0.000 0.989 210 V CB 2.149 33.955 31.823 -0.028 0.000 1.040 210 V HN -0.242 nan 8.190 nan 0.000 0.434 211 D N 0.156 120.531 120.400 -0.041 0.000 2.601 211 D HA 0.808 5.448 4.640 0.001 0.000 0.230 211 D C -1.327 174.944 176.300 -0.049 0.000 1.106 211 D CA -0.141 53.833 54.000 -0.044 0.000 0.873 211 D CB 2.338 43.107 40.800 -0.052 0.000 1.515 211 D HN 0.714 nan 8.370 nan 0.000 0.468 212 V N 0.645 120.525 119.914 -0.056 0.000 2.668 212 V HA 0.560 4.680 4.120 0.001 0.000 0.304 212 V C -0.830 175.196 176.094 -0.113 0.000 1.071 212 V CA -0.838 61.419 62.300 -0.072 0.000 0.894 212 V CB 1.643 33.427 31.823 -0.066 0.000 1.008 212 V HN 0.710 nan 8.190 nan 0.000 0.425 213 C N 5.766 124.982 119.300 -0.139 0.000 2.505 213 C HA 0.725 5.185 4.460 0.001 0.000 0.342 213 C C -0.407 174.417 174.990 -0.277 0.000 1.121 213 C CA -0.433 58.415 59.018 -0.283 0.000 1.306 213 C CB 0.815 28.404 27.740 -0.251 0.000 1.897 213 C HN 0.775 nan 8.230 nan 0.000 0.446 214 I N 4.160 124.524 120.570 -0.343 0.000 2.377 214 I HA 0.505 4.676 4.170 0.001 0.000 0.293 214 I C -0.020 175.972 176.117 -0.208 0.000 0.987 214 I CA -0.155 61.019 61.300 -0.210 0.000 1.185 214 I CB 0.813 38.722 38.000 -0.152 0.000 1.341 214 I HN 0.462 nan 8.210 nan 0.000 0.455 215 I N 5.813 126.335 120.570 -0.080 0.000 2.428 215 I HA 0.208 4.378 4.170 0.001 0.000 0.279 215 I C 0.016 176.139 176.117 0.011 0.000 1.040 215 I CA -0.501 60.802 61.300 0.004 0.000 1.171 215 I CB 1.060 39.110 38.000 0.084 0.000 1.312 215 I HN 0.644 nan 8.210 nan 0.000 0.470 216 T N 1.762 116.321 114.554 0.008 0.000 2.907 216 T HA 0.078 4.428 4.350 0.001 0.000 0.298 216 T C 0.944 175.662 174.700 0.030 0.000 1.017 216 T CA -0.558 61.548 62.100 0.011 0.000 1.118 216 T CB 2.456 71.327 68.868 0.005 0.000 0.948 216 T HN 0.298 nan 8.240 nan 0.000 0.531 217 V N 1.681 121.610 119.914 0.025 0.000 3.380 217 V HA 0.000 4.121 4.120 0.001 0.000 0.268 217 V C 1.409 177.521 176.094 0.029 0.000 1.168 217 V CA 0.891 63.211 62.300 0.032 0.000 1.156 217 V CB -0.776 31.062 31.823 0.025 0.000 0.785 217 V HN 0.754 nan 8.190 nan 0.000 0.487 218 K N 1.879 122.293 120.400 0.023 0.000 2.589 218 K HA 0.139 4.460 4.320 0.001 0.000 0.204 218 K C 0.282 176.897 176.600 0.024 0.000 1.029 218 K CA 0.876 57.174 56.287 0.019 0.000 1.177 218 K CB -0.378 32.129 32.500 0.011 0.000 0.902 218 K HN 0.882 nan 8.250 nan 0.000 0.501 219 D N -3.505 116.916 120.400 0.034 0.000 3.691 219 D HA 0.008 4.648 4.640 0.001 0.000 0.377 219 D C -0.050 176.284 176.300 0.055 0.000 0.761 219 D CA 0.207 54.230 54.000 0.038 0.000 0.869 219 D CB -1.065 39.755 40.800 0.035 0.000 1.713 219 D HN -0.017 nan 8.370 nan 0.000 0.229 220 A N 0.339 123.199 122.820 0.067 0.000 2.511 220 A HA -0.094 4.226 4.320 0.001 0.000 0.297 220 A C 0.260 177.919 177.584 0.125 0.000 1.476 220 A CA 1.729 53.827 52.037 0.100 0.000 0.757 220 A CB -1.321 17.733 19.000 0.090 0.000 1.072 220 A HN 0.682 nan 8.150 nan 0.000 0.413 221 Q N -0.623 119.249 119.800 0.120 0.000 2.340 221 Q HA 0.644 4.985 4.340 0.001 0.000 0.276 221 Q C -1.489 174.618 176.000 0.178 0.000 1.048 221 Q CA -0.719 55.173 55.803 0.148 0.000 0.832 221 Q CB 1.568 30.370 28.738 0.107 0.000 1.373 221 Q HN 0.973 nan 8.270 nan 0.000 0.409 222 F N 3.183 123.157 119.950 0.040 0.000 2.420 222 F HA 0.672 5.199 4.527 0.000 0.000 0.342 222 F C -0.853 174.960 175.800 0.022 0.000 1.113 222 F CA -0.298 57.719 58.000 0.029 0.000 1.059 222 F CB 1.154 40.173 39.000 0.032 0.000 1.128 222 F HN 0.506 nan 8.300 nan 0.000 0.475 223 K N 3.930 124.014 120.400 -0.526 0.000 2.378 223 K HA 0.547 4.868 4.320 0.001 0.000 0.244 223 K C -1.169 175.084 176.600 -0.578 0.000 1.039 223 K CA -0.737 55.328 56.287 -0.369 0.000 0.863 223 K CB 1.384 33.781 32.500 -0.172 0.000 1.326 223 K HN 0.499 nan 8.250 nan 0.000 0.460 224 K N 0.723 120.967 120.400 -0.260 0.000 2.280 224 K HA 0.550 4.870 4.320 0.001 0.000 0.234 224 K C -0.586 175.937 176.600 -0.128 0.000 1.028 224 K CA -0.666 55.510 56.287 -0.186 0.000 0.882 224 K CB 1.182 33.650 32.500 -0.053 0.000 1.194 224 K HN 0.586 nan 8.250 nan 0.000 0.458 225 I N 3.472 123.987 120.570 -0.091 0.000 2.468 225 I HA 0.206 4.376 4.170 0.001 0.000 0.285 225 I C -2.138 173.955 176.117 -0.040 0.000 1.039 225 I CA -2.021 59.242 61.300 -0.063 0.000 1.074 225 I CB 2.445 40.405 38.000 -0.066 0.000 1.228 225 I HN 0.297 nan 8.210 nan 0.000 0.436 226 P HA 0.113 nan 4.420 nan 0.000 0.272 226 P C -0.236 177.053 177.300 -0.018 0.000 1.223 226 P CA -0.218 62.871 63.100 -0.018 0.000 0.784 226 P CB 0.834 32.526 31.700 -0.014 0.000 0.923 227 V N 2.709 122.615 119.914 -0.014 0.000 2.928 227 V HA -0.093 4.027 4.120 0.001 0.000 0.307 227 V C 1.504 177.590 176.094 -0.013 0.000 1.105 227 V CA 0.849 63.141 62.300 -0.013 0.000 1.223 227 V CB -0.505 31.312 31.823 -0.010 0.000 0.930 227 V HN 0.810 nan 8.190 nan 0.000 0.499 228 E N 0.744 120.936 120.200 -0.014 0.000 4.643 228 E HA -0.202 4.148 4.350 0.001 0.000 0.246 228 E C 1.528 178.120 176.600 -0.015 0.000 0.791 228 E CA 1.333 57.725 56.400 -0.013 0.000 2.108 228 E CB -0.976 28.718 29.700 -0.010 0.000 1.751 228 E HN 0.908 nan 8.360 nan 0.000 0.510 229 E N 0.810 121.000 120.200 -0.017 0.000 2.077 229 E HA -0.065 4.285 4.350 0.001 0.000 0.193 229 E C 2.344 178.932 176.600 -0.021 0.000 0.989 229 E CA 1.185 57.573 56.400 -0.020 0.000 0.800 229 E CB -0.320 29.366 29.700 -0.024 0.000 0.746 229 E HN 0.510 nan 8.360 nan 0.000 0.452 230 I N 1.176 121.733 120.570 -0.022 0.000 2.118 230 I HA -0.316 3.855 4.170 0.001 0.000 0.241 230 I C 2.683 178.789 176.117 -0.018 0.000 1.070 230 I CA 1.550 62.837 61.300 -0.022 0.000 1.327 230 I CB -0.285 37.702 38.000 -0.022 0.000 1.034 230 I HN 0.072 nan 8.210 nan 0.000 0.405 231 K N 1.575 121.966 120.400 -0.016 0.000 2.031 231 K HA -0.153 4.168 4.320 0.001 0.000 0.205 231 K C 1.975 178.567 176.600 -0.013 0.000 1.049 231 K CA 1.326 57.605 56.287 -0.013 0.000 0.939 231 K CB -0.004 32.489 32.500 -0.012 0.000 0.717 231 K HN 0.154 nan 8.250 nan 0.000 0.438 232 K N 0.503 120.895 120.400 -0.013 0.000 2.585 232 K HA -0.069 4.252 4.320 0.001 0.000 0.194 232 K C 1.517 178.110 176.600 -0.013 0.000 1.037 232 K CA 0.657 56.936 56.287 -0.012 0.000 0.964 232 K CB 0.091 32.584 32.500 -0.012 0.000 0.787 232 K HN 0.235 nan 8.250 nan 0.000 0.488 233 L N -0.546 120.669 121.223 -0.014 0.000 2.672 233 L HA 0.179 4.520 4.340 0.001 0.000 0.236 233 L C 1.665 178.526 176.870 -0.014 0.000 1.092 233 L CA -0.020 54.812 54.840 -0.015 0.000 0.887 233 L CB 0.283 42.331 42.059 -0.017 0.000 1.168 233 L HN 0.091 nan 8.230 nan 0.000 0.502 234 I N 0.317 120.878 120.570 -0.014 0.000 3.646 234 I HA -0.079 4.091 4.170 0.001 0.000 0.301 234 I C 1.701 177.811 176.117 -0.012 0.000 1.276 234 I CA 0.328 61.620 61.300 -0.013 0.000 1.254 234 I CB 0.128 38.120 38.000 -0.014 0.000 1.020 234 I HN 0.266 nan 8.210 nan 0.000 0.473 235 E N 1.325 121.518 120.200 -0.011 0.000 2.076 235 E HA -0.088 4.262 4.350 0.001 0.000 0.190 235 E C 0.729 177.324 176.600 -0.010 0.000 0.979 235 E CA 0.624 57.018 56.400 -0.010 0.000 0.807 235 E CB -0.180 29.514 29.700 -0.010 0.000 0.761 235 E HN 0.418 nan 8.360 nan 0.000 0.454 236 K N 1.519 121.913 120.400 -0.010 0.000 2.360 236 K HA 0.103 4.424 4.320 0.001 0.000 0.225 236 K C 0.409 177.003 176.600 -0.010 0.000 1.246 236 K CA -0.070 56.211 56.287 -0.010 0.000 1.198 236 K CB 0.304 32.798 32.500 -0.011 0.000 1.348 236 K HN -0.102 nan 8.250 nan 0.000 0.232 237 V N 0.216 120.124 119.914 -0.009 0.000 3.062 237 V HA -0.101 4.019 4.120 0.001 0.000 0.231 237 V C 0.902 176.991 176.094 -0.008 0.000 1.632 237 V CA 0.166 62.461 62.300 -0.009 0.000 1.115 237 V CB 0.345 32.162 31.823 -0.010 0.000 1.041 237 V HN 0.237 nan 8.190 nan 0.000 0.443 238 K N 2.100 122.496 120.400 -0.008 0.000 2.362 238 K HA -0.045 4.275 4.320 0.001 0.000 0.200 238 K C 1.406 178.002 176.600 -0.007 0.000 1.046 238 K CA 0.866 57.148 56.287 -0.007 0.000 0.952 238 K CB -0.252 32.244 32.500 -0.007 0.000 0.753 238 K HN 0.669 nan 8.250 nan 0.000 0.466 239 K N 0.195 120.590 120.400 -0.007 0.000 2.596 239 K HA 0.145 4.465 4.320 0.001 0.000 0.211 239 K C 0.180 176.776 176.600 -0.007 0.000 1.046 239 K CA 0.126 56.409 56.287 -0.007 0.000 1.202 239 K CB 0.395 32.890 32.500 -0.007 0.000 0.925 239 K HN -0.179 nan 8.250 nan 0.000 0.486 240 K N 0.519 120.915 120.400 -0.007 0.000 2.521 240 K HA 0.190 4.511 4.320 0.001 0.000 0.213 240 K C 0.171 176.767 176.600 -0.007 0.000 1.223 240 K CA -0.096 56.187 56.287 -0.007 0.000 1.013 240 K CB 0.758 33.253 32.500 -0.007 0.000 1.017 240 K HN 0.145 nan 8.250 nan 0.000 0.591 241 L N 3.416 124.635 121.223 -0.006 0.000 2.598 241 L HA 0.202 4.542 4.340 0.001 0.000 0.241 241 L C -1.272 175.595 176.870 -0.005 0.000 1.244 241 L CA -0.285 54.552 54.840 -0.006 0.000 1.198 241 L CB -0.685 41.370 42.059 -0.006 0.000 1.448 241 L HN 0.141 nan 8.230 nan 0.000 0.406 242 N N -0.619 118.078 118.700 -0.005 0.000 2.666 242 N HA 0.044 4.784 4.740 0.001 0.000 0.260 242 N C -0.005 175.502 175.510 -0.004 0.000 1.077 242 N CA -0.878 52.169 53.050 -0.005 0.000 1.026 242 N CB 0.730 39.214 38.487 -0.005 0.000 1.653 242 N HN 0.325 nan 8.380 nan 0.000 0.533 243 E N -0.473 119.725 120.200 -0.004 0.000 2.803 243 E HA -0.423 3.928 4.350 0.001 0.000 0.261 243 E C -0.922 175.676 176.600 -0.004 0.000 1.221 243 E CA 1.634 58.031 56.400 -0.004 0.000 0.720 243 E CB -0.824 28.874 29.700 -0.004 0.000 1.337 243 E HN 0.795 nan 8.360 nan 0.000 0.439 244 E N 0.000 120.197 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.001 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440