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 1yqv_1_L DATA FIRST_RESID 0 DATA SEQUENCE MDIVLTQSPA IMSASPGEKV TMTcSASSXS VNYMYWYQQK SGTSPKRWIY DATA SEQUENCE DTSKLASGVP VRFSGSGSGT SYSLTISSME TEDAATYYcQ QWGRNPXTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 D N 4.711 125.116 120.400 0.010 0.000 2.427 1 D HA 0.478 5.093 4.640 -0.042 0.000 0.226 1 D C -1.114 175.195 176.300 0.016 0.000 1.076 1 D CA -0.140 53.867 54.000 0.012 0.000 0.849 1 D CB 0.762 41.571 40.800 0.014 0.000 1.052 1 D HN 0.576 nan 8.370 nan 0.000 0.515 2 I N 4.197 124.776 120.570 0.014 0.000 2.337 2 I HA 0.156 4.301 4.170 -0.042 0.000 0.291 2 I C -0.022 176.108 176.117 0.022 0.000 1.046 2 I CA -0.864 60.448 61.300 0.019 0.000 1.324 2 I CB 1.302 39.313 38.000 0.018 0.000 1.409 2 I HN 0.140 nan 8.210 nan 0.000 0.494 3 V N 7.999 127.931 119.914 0.029 0.000 2.498 3 V HA 0.288 4.383 4.120 -0.042 0.000 0.279 3 V C 0.249 176.368 176.094 0.041 0.000 1.048 3 V CA -0.411 61.910 62.300 0.036 0.000 0.967 3 V CB 1.301 33.145 31.823 0.036 0.000 0.988 3 V HN 0.474 nan 8.190 nan 0.000 0.473 4 L N 4.646 125.896 121.223 0.045 0.000 2.305 4 L HA 0.515 4.830 4.340 -0.042 0.000 0.284 4 L C 0.017 176.926 176.870 0.064 0.000 1.013 4 L CA -0.191 54.677 54.840 0.047 0.000 0.819 4 L CB 1.854 43.926 42.059 0.023 0.000 1.227 4 L HN 0.576 nan 8.230 nan 0.000 0.417 5 T N 2.786 117.382 114.554 0.069 0.000 2.770 5 T HA 0.372 4.697 4.350 -0.042 0.000 0.283 5 T C -0.308 174.447 174.700 0.092 0.000 0.988 5 T CA -0.530 61.616 62.100 0.075 0.000 0.957 5 T CB 1.378 70.285 68.868 0.065 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.443 6 Q N 1.867 121.728 119.800 0.101 0.000 2.245 6 Q HA 0.693 5.008 4.340 -0.042 0.000 0.256 6 Q C -0.464 175.603 176.000 0.111 0.000 0.942 6 Q CA -0.832 55.048 55.803 0.128 0.000 0.896 6 Q CB 1.759 30.586 28.738 0.148 0.000 1.272 6 Q HN 0.792 nan 8.270 nan 0.000 0.442 7 S N 0.979 116.753 115.700 0.122 0.000 2.536 7 S HA 0.633 5.078 4.470 -0.042 0.000 0.271 7 S C -2.949 171.705 174.600 0.089 0.000 1.134 7 S CA -1.629 56.625 58.200 0.089 0.000 0.897 7 S CB 1.864 65.107 63.200 0.071 0.000 1.094 7 S HN 0.227 nan 8.310 nan 0.000 0.473 8 P HA 0.380 nan 4.420 nan 0.000 0.274 8 P C 0.654 177.984 177.300 0.051 0.000 1.231 8 P CA -0.380 62.748 63.100 0.047 0.000 0.790 8 P CB 0.553 32.273 31.700 0.033 0.000 0.951 9 A N 2.889 125.731 122.820 0.037 0.000 1.930 9 A HA -0.005 4.289 4.320 -0.042 0.000 0.217 9 A C 0.820 178.415 177.584 0.018 0.000 1.175 9 A CA 1.497 53.552 52.037 0.030 0.000 0.627 9 A CB -0.715 18.296 19.000 0.018 0.000 0.815 9 A HN 0.534 nan 8.150 nan 0.000 0.443 10 I N -0.379 120.199 120.570 0.013 0.000 2.607 10 I HA 0.461 4.606 4.170 -0.042 0.000 0.290 10 I C -0.561 175.568 176.117 0.020 0.000 1.129 10 I CA -0.432 60.874 61.300 0.010 0.000 1.042 10 I CB 2.067 40.057 38.000 -0.018 0.000 1.242 10 I HN 0.472 nan 8.210 nan 0.000 0.421 11 M N 2.895 122.518 119.600 0.038 0.000 2.622 11 M HA 0.736 5.191 4.480 -0.042 0.000 0.276 11 M C -1.704 174.637 176.300 0.068 0.000 1.265 11 M CA -0.477 54.849 55.300 0.044 0.000 0.850 11 M CB 2.594 35.215 32.600 0.035 0.000 1.720 11 M HN 0.334 nan 8.290 nan 0.000 0.465 12 S N 0.775 116.521 115.700 0.077 0.000 2.526 12 S HA 0.982 5.427 4.470 -0.042 0.000 0.293 12 S C -1.205 173.441 174.600 0.078 0.000 1.092 12 S CA -0.653 57.614 58.200 0.111 0.000 0.980 12 S CB 2.004 65.314 63.200 0.183 0.000 1.048 12 S HN 0.948 nan 8.310 nan 0.000 0.483 13 A N 1.642 124.500 122.820 0.064 0.000 2.515 13 A HA 0.833 5.128 4.320 -0.042 0.000 0.298 13 A C -0.586 177.007 177.584 0.016 0.000 1.059 13 A CA -0.700 51.354 52.037 0.029 0.000 0.698 13 A CB 1.462 20.465 19.000 0.005 0.000 1.289 13 A HN 0.610 nan 8.150 nan 0.000 0.404 14 S N 1.688 117.387 115.700 -0.001 0.000 2.617 14 S HA 0.626 5.071 4.470 -0.042 0.000 0.283 14 S C -2.626 171.961 174.600 -0.022 0.000 1.189 14 S CA -1.010 57.180 58.200 -0.017 0.000 1.036 14 S CB 0.932 64.119 63.200 -0.021 0.000 1.014 14 S HN 0.545 nan 8.310 nan 0.000 0.522 15 P HA 0.169 nan 4.420 nan 0.000 0.264 15 P C 0.935 178.217 177.300 -0.030 0.000 1.183 15 P CA 1.121 64.205 63.100 -0.026 0.000 0.763 15 P CB 0.183 31.869 31.700 -0.023 0.000 0.807 16 G N 1.626 110.403 108.800 -0.038 0.000 2.217 16 G HA2 -0.223 3.712 3.960 -0.042 0.000 0.246 16 G HA3 -0.223 3.712 3.960 -0.042 0.000 0.246 16 G C 0.094 174.966 174.900 -0.046 0.000 0.990 16 G CA -0.320 44.755 45.100 -0.041 0.000 0.627 16 G HN 0.545 nan 8.290 nan 0.000 0.522 17 E N 0.741 120.914 120.200 -0.045 0.000 2.343 17 E HA 0.420 4.745 4.350 -0.042 0.000 0.269 17 E C 0.306 176.866 176.600 -0.066 0.000 1.047 17 E CA -0.463 55.909 56.400 -0.046 0.000 0.874 17 E CB 0.968 30.648 29.700 -0.033 0.000 1.033 17 E HN 0.297 nan 8.360 nan 0.000 0.409 18 K N 1.800 122.161 120.400 -0.065 0.000 2.249 18 K HA 0.260 4.555 4.320 -0.042 0.000 0.280 18 K C -1.172 175.377 176.600 -0.085 0.000 1.033 18 K CA -0.334 55.902 56.287 -0.084 0.000 0.946 18 K CB 0.757 33.215 32.500 -0.071 0.000 1.005 18 K HN 0.182 nan 8.250 nan 0.000 0.469 19 V N 3.125 122.969 119.914 -0.116 0.000 2.656 19 V HA 0.379 4.474 4.120 -0.042 0.000 0.307 19 V C -0.805 175.213 176.094 -0.126 0.000 1.051 19 V CA -0.711 61.522 62.300 -0.112 0.000 0.893 19 V CB 2.183 33.926 31.823 -0.133 0.000 0.999 19 V HN 0.906 nan 8.190 nan 0.000 0.426 20 T N 6.161 120.660 114.554 -0.092 0.000 2.928 20 T HA 0.645 4.970 4.350 -0.042 0.000 0.296 20 T C -0.547 174.121 174.700 -0.053 0.000 1.000 20 T CA -0.497 61.551 62.100 -0.087 0.000 0.989 20 T CB 1.278 70.112 68.868 -0.057 0.000 1.005 20 T HN 0.709 nan 8.240 nan 0.000 0.442 21 M N 1.001 120.565 119.600 -0.061 0.000 2.530 21 M HA 0.782 5.237 4.480 -0.042 0.000 0.307 21 M C -0.907 175.476 176.300 0.139 0.000 1.161 21 M CA -0.764 54.558 55.300 0.036 0.000 0.903 21 M CB 2.092 34.719 32.600 0.046 0.000 1.711 21 M HN 0.297 nan 8.290 nan 0.000 0.451 22 T N 0.963 115.642 114.554 0.209 0.000 2.940 22 T HA 0.599 4.924 4.350 -0.042 0.000 0.288 22 T C -1.306 173.598 174.700 0.340 0.000 1.033 22 T CA -0.622 61.644 62.100 0.277 0.000 1.033 22 T CB 1.815 70.781 68.868 0.163 0.000 1.079 22 T HN 0.855 nan 8.240 nan 0.000 0.496 23 c N 2.317 121.125 118.600 0.347 0.000 2.432 23 c HA 0.701 5.246 4.570 -0.042 0.000 0.334 23 c C -0.479 173.731 174.090 0.200 0.000 1.155 23 c CA -0.408 56.051 56.329 0.216 0.000 1.335 23 c CB -0.435 42.110 42.510 0.058 0.000 1.964 23 c HN 0.868 nan 8.230 nan 0.000 0.444 24 S N 3.807 119.592 115.700 0.141 0.000 2.451 24 S HA 0.825 5.270 4.470 -0.042 0.000 0.301 24 S C -0.070 174.592 174.600 0.104 0.000 1.116 24 S CA -0.384 57.892 58.200 0.126 0.000 1.093 24 S CB 1.614 64.871 63.200 0.094 0.000 1.017 24 S HN 1.156 nan 8.310 nan 0.000 0.482 25 A N 1.722 124.611 122.820 0.114 0.000 2.324 25 A HA 0.607 4.902 4.320 -0.042 0.000 0.330 25 A C 1.140 178.766 177.584 0.069 0.000 1.165 25 A CA -0.603 51.486 52.037 0.087 0.000 0.813 25 A CB 0.596 19.658 19.000 0.104 0.000 1.197 25 A HN 0.884 nan 8.150 nan 0.000 0.484 26 S N 0.936 116.668 115.700 0.053 0.000 2.447 26 S HA 0.060 4.505 4.470 -0.042 0.000 0.233 26 S C 0.848 175.473 174.600 0.042 0.000 1.006 26 S CA 1.230 59.456 58.200 0.043 0.000 0.957 26 S CB -0.231 62.990 63.200 0.036 0.000 0.773 26 S HN 0.635 nan 8.310 nan 0.000 0.507 30 V N 2.466 122.464 119.914 0.141 0.000 2.914 30 V HA 0.682 4.777 4.120 -0.042 0.000 0.314 30 V C 0.526 176.697 176.094 0.128 0.000 1.084 30 V CA -0.766 61.605 62.300 0.118 0.000 0.963 30 V CB 1.610 33.481 31.823 0.079 0.000 1.025 30 V HN 0.866 nan 8.190 nan 0.000 0.432 31 N N 0.853 119.605 118.700 0.087 0.000 2.250 31 N HA 0.162 4.877 4.740 -0.042 0.000 0.181 31 N C -0.741 174.589 175.510 -0.299 0.000 1.017 31 N CA 1.415 54.428 53.050 -0.063 0.000 0.866 31 N CB -0.107 38.398 38.487 0.031 0.000 0.985 31 N HN 0.772 nan 8.380 nan 0.000 0.429 32 Y N -1.190 119.167 120.300 0.096 0.000 2.588 32 Y HA 0.523 5.048 4.550 -0.042 0.000 0.343 32 Y C -0.840 174.894 175.900 -0.278 0.000 1.065 32 Y CA -1.212 56.871 58.100 -0.028 0.000 1.038 32 Y CB 1.467 39.955 38.460 0.047 0.000 1.297 32 Y HN -0.217 nan 8.280 nan 0.000 0.467 33 M N 1.477 120.841 119.600 -0.393 0.000 2.530 33 M HA 0.603 5.058 4.480 -0.042 0.000 0.307 33 M C -2.151 173.858 176.300 -0.485 0.000 1.161 33 M CA -1.006 53.996 55.300 -0.496 0.000 0.903 33 M CB 1.355 33.426 32.600 -0.880 0.000 1.711 33 M HN 0.507 nan 8.290 nan 0.000 0.451 34 Y N 1.299 121.479 120.300 -0.199 0.000 2.524 34 Y HA 0.715 5.239 4.550 -0.043 0.000 0.344 34 Y C -1.434 174.321 175.900 -0.242 0.000 1.012 34 Y CA -0.403 57.628 58.100 -0.115 0.000 1.068 34 Y CB 1.637 40.000 38.460 -0.161 0.000 1.249 34 Y HN 0.689 nan 8.280 nan 0.000 0.468 35 W N 1.342 122.641 121.300 -0.002 0.000 2.915 35 W HA 0.655 5.289 4.660 -0.044 0.000 0.337 35 W C -1.766 174.701 176.519 -0.085 0.000 1.102 35 W CA -0.957 56.467 57.345 0.132 0.000 1.224 35 W CB 1.250 30.835 29.460 0.208 0.000 1.416 35 W HN 0.264 nan 8.180 nan 0.000 0.503 36 Y N 0.978 121.587 120.300 0.515 0.000 2.477 36 Y HA 0.410 4.934 4.550 -0.044 0.000 0.347 36 Y C -0.129 175.852 175.900 0.135 0.000 0.981 36 Y CA -1.464 56.842 58.100 0.342 0.000 1.033 36 Y CB 2.223 40.846 38.460 0.273 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.455 37 Q N 2.839 122.628 119.800 -0.018 0.000 2.316 37 Q HA 0.428 4.743 4.340 -0.042 0.000 0.264 37 Q C -1.531 174.270 176.000 -0.331 0.000 0.987 37 Q CA -0.805 54.635 55.803 -0.605 0.000 0.852 37 Q CB 1.951 29.839 28.738 -1.417 0.000 1.287 37 Q HN 0.849 nan 8.270 nan 0.000 0.448 38 Q N 3.361 122.964 119.800 -0.329 0.000 2.323 38 Q HA 0.412 4.726 4.340 -0.042 0.000 0.271 38 Q C -1.611 174.277 176.000 -0.188 0.000 1.048 38 Q CA -0.595 55.116 55.803 -0.152 0.000 0.792 38 Q CB 1.780 30.533 28.738 0.026 0.000 1.280 38 Q HN 0.498 nan 8.270 nan 0.000 0.441 39 K N 1.460 121.781 120.400 -0.132 0.000 2.156 39 K HA 0.426 4.721 4.320 -0.042 0.000 0.254 39 K C -0.598 175.972 176.600 -0.049 0.000 0.950 39 K CA -0.761 55.466 56.287 -0.099 0.000 0.849 39 K CB 1.790 34.237 32.500 -0.088 0.000 1.100 39 K HN 0.595 nan 8.250 nan 0.000 0.434 40 S N 0.840 116.522 115.700 -0.030 0.000 2.702 40 S HA 0.039 4.484 4.470 -0.042 0.000 0.314 40 S C 1.245 175.840 174.600 -0.008 0.000 1.244 40 S CA 1.079 59.274 58.200 -0.008 0.000 1.058 40 S CB 0.027 63.231 63.200 0.006 0.000 0.783 40 S HN 0.971 nan 8.310 nan 0.000 0.503 41 G N 2.405 111.202 108.800 -0.005 0.000 2.179 41 G HA2 -0.268 3.667 3.960 -0.042 0.000 0.260 41 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.260 41 G C 0.203 175.096 174.900 -0.011 0.000 0.977 41 G CA 0.423 45.520 45.100 -0.006 0.000 0.641 41 G HN 1.222 nan 8.290 nan 0.000 0.533 42 T N -2.111 112.433 114.554 -0.016 0.000 2.901 42 T HA 0.740 5.065 4.350 -0.042 0.000 0.293 42 T C 0.173 174.860 174.700 -0.022 0.000 1.084 42 T CA 0.256 62.347 62.100 -0.016 0.000 1.008 42 T CB 1.886 70.747 68.868 -0.012 0.000 1.170 42 T HN 0.595 nan 8.240 nan 0.000 0.509 43 S N 2.689 118.379 115.700 -0.017 0.000 2.572 43 S HA 0.349 4.794 4.470 -0.042 0.000 0.279 43 S C -2.146 172.448 174.600 -0.011 0.000 1.341 43 S CA -0.572 57.615 58.200 -0.022 0.000 1.043 43 S CB -0.281 62.913 63.200 -0.011 0.000 0.887 43 S HN 0.623 nan 8.310 nan 0.000 0.516 44 P HA 0.226 nan 4.420 nan 0.000 0.271 44 P C -0.677 176.687 177.300 0.107 0.000 1.233 44 P CA -0.206 62.911 63.100 0.028 0.000 0.789 44 P CB 0.438 32.123 31.700 -0.026 0.000 0.951 45 K N 1.260 121.769 120.400 0.181 0.000 2.397 45 K HA 0.376 4.671 4.320 -0.042 0.000 0.253 45 K C -0.273 176.550 176.600 0.372 0.000 0.932 45 K CA -0.876 55.562 56.287 0.251 0.000 0.795 45 K CB 2.362 35.020 32.500 0.263 0.000 1.159 45 K HN 0.305 nan 8.250 nan 0.000 0.424 46 R N 1.911 122.594 120.500 0.305 0.000 2.489 46 R HA -0.008 4.307 4.340 -0.042 0.000 0.287 46 R C 0.091 176.514 176.300 0.204 0.000 1.053 46 R CA 0.322 56.463 56.100 0.069 0.000 1.036 46 R CB 0.449 30.722 30.300 -0.046 0.000 0.966 46 R HN 0.785 nan 8.270 nan 0.000 0.432 47 W N 4.739 125.956 121.300 -0.139 0.000 2.952 47 W HA 0.245 4.882 4.660 -0.039 0.000 0.251 47 W C -0.246 176.253 176.519 -0.033 0.000 1.144 47 W CA 0.154 57.455 57.345 -0.073 0.000 1.551 47 W CB 0.709 30.148 29.460 -0.035 0.000 0.978 47 W HN 0.377 nan 8.180 nan 0.000 0.648 48 I N 1.008 121.680 120.570 0.170 0.000 2.569 48 I HA 0.204 4.349 4.170 -0.042 0.000 0.290 48 I C -1.143 175.042 176.117 0.113 0.000 1.088 48 I CA -1.142 60.208 61.300 0.084 0.000 1.047 48 I CB 2.083 40.161 38.000 0.130 0.000 1.237 48 I HN -0.178 nan 8.210 nan 0.000 0.421 49 Y N 1.873 122.134 120.300 -0.065 0.000 2.570 49 Y HA 0.593 5.117 4.550 -0.043 0.000 0.345 49 Y C -0.214 175.519 175.900 -0.279 0.000 1.014 49 Y CA -1.558 56.459 58.100 -0.138 0.000 1.063 49 Y CB 0.818 39.326 38.460 0.080 0.000 1.272 49 Y HN 0.567 nan 8.280 nan 0.000 0.477 50 D N 1.335 121.407 120.400 -0.547 0.000 2.708 50 D HA -0.213 4.402 4.640 -0.042 0.000 0.236 50 D C 0.719 176.958 176.300 -0.101 0.000 1.146 50 D CA 1.667 55.484 54.000 -0.304 0.000 0.662 50 D CB -1.590 39.144 40.800 -0.110 0.000 1.059 50 D HN 0.970 nan 8.370 nan 0.000 0.428 51 T N -3.244 111.196 114.554 -0.190 0.000 12.380 51 T HA -0.336 3.989 4.350 -0.042 0.000 0.415 51 T C 1.117 175.852 174.700 0.058 0.000 1.471 51 T CA 2.700 64.831 62.100 0.052 0.000 2.420 51 T CB -1.348 67.656 68.868 0.226 0.000 2.818 51 T HN 0.676 nan 8.240 nan 0.000 0.798 52 S N -0.657 115.012 115.700 -0.051 0.000 2.893 52 S HA 0.351 4.796 4.470 -0.042 0.000 0.258 52 S C -0.112 174.371 174.600 -0.196 0.000 1.034 52 S CA -0.704 57.448 58.200 -0.081 0.000 1.167 52 S CB 0.704 63.886 63.200 -0.031 0.000 1.137 52 S HN 0.312 nan 8.310 nan 0.000 0.650 53 K N 2.355 122.518 120.400 -0.396 0.000 2.258 53 K HA 0.436 4.731 4.320 -0.042 0.000 0.284 53 K C -0.419 175.848 176.600 -0.555 0.000 1.051 53 K CA -0.297 55.616 56.287 -0.624 0.000 0.923 53 K CB 1.142 32.864 32.500 -1.296 0.000 1.046 53 K HN 0.360 nan 8.250 nan 0.000 0.474 54 L N 2.481 123.530 121.223 -0.290 0.000 2.331 54 L HA 0.236 4.551 4.340 -0.042 0.000 0.278 54 L C 0.885 177.737 176.870 -0.030 0.000 1.106 54 L CA -0.592 54.132 54.840 -0.193 0.000 0.824 54 L CB 1.014 42.965 42.059 -0.180 0.000 1.142 54 L HN 0.641 nan 8.230 nan 0.000 0.443 55 A N 2.750 125.545 122.820 -0.041 0.000 2.327 55 A HA 0.328 4.623 4.320 -0.042 0.000 0.255 55 A C 0.544 178.067 177.584 -0.101 0.000 1.099 55 A CA -0.341 51.718 52.037 0.038 0.000 0.801 55 A CB 0.279 19.263 19.000 -0.028 0.000 1.062 55 A HN 0.802 nan 8.150 nan 0.000 0.496 56 S N -0.135 115.528 115.700 -0.060 0.000 2.546 56 S HA 0.421 4.866 4.470 -0.042 0.000 0.290 56 S C 1.178 175.704 174.600 -0.122 0.000 1.290 56 S CA 0.218 58.375 58.200 -0.071 0.000 1.069 56 S CB 0.385 63.563 63.200 -0.037 0.000 0.846 56 S HN 2.569 nan 8.310 nan 0.000 0.495 57 G N 1.438 110.168 108.800 -0.117 0.000 2.225 57 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.254 57 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.254 57 G C 0.081 174.844 174.900 -0.228 0.000 0.988 57 G CA -0.074 44.956 45.100 -0.117 0.000 0.625 57 G HN 1.260 nan 8.290 nan 0.000 0.527 58 V N 4.151 123.811 119.914 -0.425 0.000 2.470 58 V HA 0.385 4.480 4.120 -0.042 0.000 0.276 58 V C -0.732 175.214 176.094 -0.248 0.000 1.040 58 V CA -0.890 61.001 62.300 -0.681 0.000 1.008 58 V CB 0.961 32.119 31.823 -1.109 0.000 0.990 58 V HN 0.352 nan 8.190 nan 0.000 0.477 59 P HA 0.062 nan 4.420 nan 0.000 0.271 59 P C 1.021 178.398 177.300 0.128 0.000 1.218 59 P CA -0.096 63.068 63.100 0.106 0.000 0.780 59 P CB 1.230 33.055 31.700 0.207 0.000 0.901 60 V N 1.533 121.475 119.914 0.047 0.000 2.982 60 V HA -0.246 3.849 4.120 -0.042 0.000 0.265 60 V C 2.201 178.300 176.094 0.007 0.000 1.122 60 V CA 1.695 64.007 62.300 0.019 0.000 1.143 60 V CB -1.671 30.149 31.823 -0.006 0.000 0.726 60 V HN 0.612 nan 8.190 nan 0.000 0.507 61 R N -0.761 119.732 120.500 -0.011 0.000 2.285 61 R HA 0.089 4.404 4.340 -0.042 0.000 0.213 61 R C 0.347 176.507 176.300 -0.233 0.000 1.068 61 R CA 0.461 56.477 56.100 -0.140 0.000 1.004 61 R CB -0.518 29.655 30.300 -0.213 0.000 0.873 61 R HN 0.478 nan 8.270 nan 0.000 0.467 62 F N 1.877 121.805 119.950 -0.037 0.000 2.394 62 F HA 0.305 4.805 4.527 -0.045 0.000 0.340 62 F C 0.482 176.221 175.800 -0.102 0.000 1.105 62 F CA -0.244 57.726 58.000 -0.050 0.000 1.124 62 F CB 1.693 40.696 39.000 0.005 0.000 1.145 62 F HN 0.073 nan 8.300 nan 0.000 0.505 63 S N 1.238 116.968 115.700 0.051 0.000 2.556 63 S HA 0.903 5.348 4.470 -0.042 0.000 0.271 63 S C -0.742 173.803 174.600 -0.091 0.000 1.135 63 S CA -0.844 57.338 58.200 -0.030 0.000 0.858 63 S CB 1.722 64.891 63.200 -0.052 0.000 1.114 63 S HN 0.939 nan 8.310 nan 0.000 0.468 64 G N 0.451 109.200 108.800 -0.085 0.000 2.524 64 G HA2 0.763 4.698 3.960 -0.042 0.000 0.310 64 G HA3 0.763 4.698 3.960 -0.042 0.000 0.310 64 G C -0.655 174.256 174.900 0.019 0.000 1.279 64 G CA -0.423 44.626 45.100 -0.086 0.000 0.974 64 G HN 1.595 nan 8.290 nan 0.000 0.484 65 S N -0.517 115.240 115.700 0.096 0.000 2.727 65 S HA 0.965 5.410 4.470 -0.042 0.000 0.278 65 S C 0.007 174.703 174.600 0.160 0.000 1.186 65 S CA 0.010 58.270 58.200 0.100 0.000 0.836 65 S CB 1.527 64.737 63.200 0.016 0.000 1.186 65 S HN 2.619 nan 8.310 nan 0.000 0.499 66 G N -0.253 108.525 108.800 -0.036 0.000 2.371 66 G HA2 0.481 4.416 3.960 -0.042 0.000 0.663 66 G HA3 0.481 4.416 3.960 -0.042 0.000 0.663 66 G C -0.582 173.896 174.900 -0.704 0.000 1.311 66 G CA 0.300 45.162 45.100 -0.396 0.000 0.985 66 G HN 2.488 nan 8.290 nan 0.000 0.566 67 S N -1.718 113.293 115.700 -1.148 0.000 2.633 67 S HA 0.867 5.312 4.470 -0.042 0.000 0.271 67 S C 1.185 175.496 174.600 -0.483 0.000 1.112 67 S CA 0.694 58.487 58.200 -0.677 0.000 0.828 67 S CB 1.076 64.118 63.200 -0.264 0.000 1.086 67 S HN 3.143 nan 8.310 nan 0.000 0.461 68 G N 1.698 110.433 108.800 -0.108 0.000 2.620 68 G HA2 -0.340 3.595 3.960 -0.042 0.000 0.315 68 G HA3 -0.340 3.595 3.960 -0.042 0.000 0.315 68 G C 0.868 175.841 174.900 0.122 0.000 1.179 68 G CA 1.687 46.790 45.100 0.006 0.000 0.971 68 G HN 2.379 nan 8.290 nan 0.000 0.544 69 T N -2.733 111.856 114.554 0.057 0.000 3.092 69 T HA 0.620 4.945 4.350 -0.042 0.000 0.258 69 T C 0.479 175.254 174.700 0.124 0.000 1.031 69 T CA 1.215 63.387 62.100 0.120 0.000 0.925 69 T CB 0.528 69.439 68.868 0.072 0.000 1.036 69 T HN 1.435 nan 8.240 nan 0.000 0.544 70 S N 0.395 116.097 115.700 0.004 0.000 2.733 70 S HA 0.695 5.140 4.470 -0.042 0.000 0.294 70 S C -1.854 172.653 174.600 -0.155 0.000 1.149 70 S CA -0.648 57.560 58.200 0.012 0.000 1.034 70 S CB 0.671 63.858 63.200 -0.022 0.000 1.015 70 S HN 0.363 nan 8.310 nan 0.000 0.486 71 Y N 1.465 121.852 120.300 0.146 0.000 2.605 71 Y HA 0.745 5.270 4.550 -0.042 0.000 0.343 71 Y C 0.404 176.510 175.900 0.344 0.000 1.036 71 Y CA -0.569 57.670 58.100 0.232 0.000 1.065 71 Y CB 2.292 40.917 38.460 0.276 0.000 1.288 71 Y HN 0.719 nan 8.280 nan 0.000 0.481 72 S N 0.985 116.985 115.700 0.500 0.000 2.596 72 S HA 0.766 5.211 4.470 -0.042 0.000 0.270 72 S C -2.019 172.504 174.600 -0.128 0.000 1.155 72 S CA -0.906 57.456 58.200 0.271 0.000 0.827 72 S CB 1.857 65.115 63.200 0.097 0.000 1.130 72 S HN 0.789 nan 8.310 nan 0.000 0.467 73 L N 1.295 122.198 121.223 -0.533 0.000 2.381 73 L HA 0.800 5.115 4.340 -0.042 0.000 0.274 73 L C -1.328 175.315 176.870 -0.378 0.000 0.988 73 L CA -0.021 54.354 54.840 -0.776 0.000 0.824 73 L CB 2.033 43.219 42.059 -1.455 0.000 1.263 73 L HN 0.938 nan 8.230 nan 0.000 0.410 74 T N 5.756 120.160 114.554 -0.249 0.000 2.861 74 T HA 0.578 4.903 4.350 -0.042 0.000 0.287 74 T C -0.455 174.112 174.700 -0.223 0.000 1.003 74 T CA -0.285 61.699 62.100 -0.194 0.000 0.977 74 T CB 1.565 70.349 68.868 -0.139 0.000 0.996 74 T HN 0.395 nan 8.240 nan 0.000 0.448 75 I N 2.710 123.107 120.570 -0.289 0.000 2.355 75 I HA 0.201 4.346 4.170 -0.042 0.000 0.288 75 I C 1.626 177.575 176.117 -0.279 0.000 0.999 75 I CA -0.637 60.397 61.300 -0.442 0.000 1.163 75 I CB 1.838 39.512 38.000 -0.544 0.000 1.316 75 I HN 0.797 nan 8.210 nan 0.000 0.454 76 S N 3.219 118.774 115.700 -0.242 0.000 2.370 76 S HA -0.116 4.329 4.470 -0.042 0.000 0.226 76 S C 0.944 175.460 174.600 -0.140 0.000 1.033 76 S CA 0.757 58.863 58.200 -0.157 0.000 1.011 76 S CB -0.004 63.120 63.200 -0.127 0.000 0.852 76 S HN 0.600 nan 8.310 nan 0.000 0.457 77 S N 0.505 116.106 115.700 -0.164 0.000 2.737 77 S HA 0.528 4.973 4.470 -0.042 0.000 0.269 77 S C -0.661 173.856 174.600 -0.138 0.000 1.150 77 S CA -0.733 57.394 58.200 -0.122 0.000 1.077 77 S CB 0.677 63.825 63.200 -0.087 0.000 1.075 77 S HN 0.465 nan 8.310 nan 0.000 0.476 78 M N 4.618 124.145 119.600 -0.122 0.000 2.261 78 M HA 0.239 4.694 4.480 -0.042 0.000 0.350 78 M C -0.303 175.964 176.300 -0.054 0.000 1.343 78 M CA 1.182 56.423 55.300 -0.098 0.000 1.003 78 M CB 0.188 32.750 32.600 -0.064 0.000 1.848 78 M HN 0.508 nan 8.290 nan 0.000 0.456 79 E N 3.136 123.321 120.200 -0.025 0.000 2.277 79 E HA 0.317 4.642 4.350 -0.042 0.000 0.266 79 E C 0.650 177.273 176.600 0.037 0.000 0.901 79 E CA -0.362 56.045 56.400 0.012 0.000 0.782 79 E CB 1.404 31.127 29.700 0.039 0.000 1.228 79 E HN 0.778 nan 8.360 nan 0.000 0.424 80 T N 1.352 115.923 114.554 0.029 0.000 2.653 80 T HA -0.211 4.114 4.350 -0.042 0.000 0.268 80 T C 1.283 176.014 174.700 0.052 0.000 1.035 80 T CA 1.892 64.009 62.100 0.028 0.000 1.154 80 T CB -0.002 68.873 68.868 0.011 0.000 0.862 80 T HN 0.536 nan 8.240 nan 0.000 0.441 81 E N 1.377 121.622 120.200 0.075 0.000 2.515 81 E HA -0.139 4.186 4.350 -0.042 0.000 0.201 81 E C 0.660 177.345 176.600 0.142 0.000 1.071 81 E CA 0.818 57.276 56.400 0.096 0.000 0.880 81 E CB -0.239 29.529 29.700 0.113 0.000 0.828 81 E HN 0.435 nan 8.360 nan 0.000 0.540 82 D N 1.544 122.053 120.400 0.181 0.000 2.355 82 D HA 0.093 4.708 4.640 -0.042 0.000 0.218 82 D C 0.394 176.841 176.300 0.246 0.000 1.004 82 D CA 0.455 54.635 54.000 0.298 0.000 0.880 82 D CB 0.124 41.101 40.800 0.296 0.000 0.911 82 D HN 0.261 nan 8.370 nan 0.000 0.528 83 A N 0.679 123.577 122.820 0.131 0.000 2.491 83 A HA 0.510 4.805 4.320 -0.042 0.000 0.261 83 A C 0.480 178.083 177.584 0.033 0.000 1.101 83 A CA 0.516 52.612 52.037 0.099 0.000 0.772 83 A CB 0.096 19.129 19.000 0.055 0.000 1.043 83 A HN 0.225 nan 8.150 nan 0.000 0.501 84 A N 2.054 124.886 122.820 0.019 0.000 2.343 84 A HA 0.654 4.949 4.320 -0.042 0.000 0.296 84 A C -0.350 177.117 177.584 -0.195 0.000 1.020 84 A CA -0.275 51.660 52.037 -0.169 0.000 0.579 84 A CB -0.040 18.707 19.000 -0.421 0.000 1.441 84 A HN 1.004 nan 8.150 nan 0.000 0.552 85 T N 1.105 115.452 114.554 -0.345 0.000 2.771 85 T HA 0.628 4.953 4.350 -0.042 0.000 0.281 85 T C -1.486 172.882 174.700 -0.554 0.000 0.982 85 T CA 0.299 62.193 62.100 -0.344 0.000 0.978 85 T CB 0.249 68.897 68.868 -0.366 0.000 0.930 85 T HN 0.360 nan 8.240 nan 0.000 0.447 86 Y N 2.136 122.294 120.300 -0.236 0.000 2.331 86 Y HA 0.500 5.024 4.550 -0.042 0.000 0.338 86 Y C -0.471 175.416 175.900 -0.021 0.000 0.992 86 Y CA -1.066 57.011 58.100 -0.040 0.000 1.121 86 Y CB 0.894 39.425 38.460 0.119 0.000 1.184 86 Y HN 0.570 nan 8.280 nan 0.000 0.469 87 Y N 2.133 122.655 120.300 0.369 0.000 2.352 87 Y HA 0.501 5.025 4.550 -0.043 0.000 0.339 87 Y C 0.376 176.432 175.900 0.260 0.000 0.992 87 Y CA -1.412 56.858 58.100 0.283 0.000 1.100 87 Y CB 1.101 39.673 38.460 0.187 0.000 1.192 87 Y HN 0.736 nan 8.280 nan 0.000 0.458 88 c N 1.920 120.550 118.600 0.049 0.000 2.335 88 c HA 0.828 5.372 4.570 -0.042 0.000 0.363 88 c C -0.472 173.570 174.090 -0.080 0.000 1.198 88 c CA -0.660 55.353 56.329 -0.525 0.000 2.279 88 c CB 1.213 43.025 42.510 -1.163 0.000 2.334 88 c HN 0.898 nan 8.230 nan 0.000 0.559 89 Q N 0.986 120.684 119.800 -0.170 0.000 2.352 89 Q HA 0.432 4.747 4.340 -0.042 0.000 0.270 89 Q C -1.772 174.166 176.000 -0.102 0.000 1.006 89 Q CA -0.115 55.569 55.803 -0.197 0.000 0.880 89 Q CB 2.056 30.565 28.738 -0.380 0.000 1.392 89 Q HN 0.941 nan 8.270 nan 0.000 0.401 90 Q N 1.890 121.624 119.800 -0.111 0.000 2.290 90 Q HA 0.362 4.677 4.340 -0.042 0.000 0.259 90 Q C -1.140 174.902 176.000 0.069 0.000 0.941 90 Q CA -0.436 55.383 55.803 0.027 0.000 0.912 90 Q CB 1.044 29.780 28.738 -0.003 0.000 1.244 90 Q HN 0.622 nan 8.270 nan 0.000 0.441 91 W N 4.186 125.434 121.300 -0.087 0.000 2.220 91 W HA 0.591 5.227 4.660 -0.039 0.000 0.380 91 W C 0.022 176.476 176.519 -0.107 0.000 0.682 91 W CA -1.086 56.127 57.345 -0.220 0.000 2.400 91 W CB 0.343 29.484 29.460 -0.533 0.000 1.825 91 W HN 0.941 nan 8.180 nan 0.000 0.687 92 G N 0.588 109.411 108.800 0.038 0.000 2.714 92 G HA2 0.064 3.999 3.960 -0.042 0.000 0.197 92 G HA3 0.064 3.999 3.960 -0.042 0.000 0.197 92 G C 1.009 175.853 174.900 -0.094 0.000 1.449 92 G CA -0.436 44.647 45.100 -0.028 0.000 1.065 92 G HN 0.175 nan 8.290 nan 0.000 0.575 93 R N -0.482 119.980 120.500 -0.062 0.000 2.091 93 R HA -0.034 4.281 4.340 -0.042 0.000 0.238 93 R C -0.080 176.183 176.300 -0.061 0.000 1.136 93 R CA 1.222 57.281 56.100 -0.069 0.000 0.959 93 R CB -0.094 30.181 30.300 -0.041 0.000 0.856 93 R HN 0.361 nan 8.270 nan 0.000 0.437 94 N N 0.798 119.474 118.700 -0.040 0.000 2.762 94 N HA 0.253 4.968 4.740 -0.042 0.000 0.252 94 N C -2.622 172.872 175.510 -0.027 0.000 1.269 94 N CA -1.250 51.783 53.050 -0.029 0.000 0.799 94 N CB 1.858 40.335 38.487 -0.017 0.000 1.173 94 N HN 0.072 nan 8.380 nan 0.000 0.516 98 F N 0.632 120.553 119.950 -0.049 0.000 2.507 98 F HA 0.760 5.263 4.527 -0.040 0.000 0.327 98 F C 1.296 177.095 175.800 -0.002 0.000 1.068 98 F CA -0.185 57.782 58.000 -0.056 0.000 0.965 98 F CB 1.935 40.844 39.000 -0.151 0.000 1.192 98 F HN 1.085 nan 8.300 nan 0.000 0.476 99 G N 0.149 109.097 108.800 0.247 0.000 2.616 99 G HA2 0.378 4.313 3.960 -0.042 0.000 0.268 99 G HA3 0.378 4.313 3.960 -0.042 0.000 0.268 99 G C 0.951 176.020 174.900 0.280 0.000 1.213 99 G CA -0.270 44.944 45.100 0.189 0.000 0.926 99 G HN 0.926 nan 8.290 nan 0.000 0.523 100 G N -1.442 107.484 108.800 0.211 0.000 2.744 100 G HA2 0.469 4.403 3.960 -0.042 0.000 0.211 100 G HA3 0.469 4.403 3.960 -0.042 0.000 0.211 100 G C 0.998 176.049 174.900 0.251 0.000 1.143 100 G CA 0.953 46.186 45.100 0.222 0.000 0.788 100 G HN 1.953 nan 8.290 nan 0.000 0.534 101 G N -1.614 107.298 108.800 0.188 0.000 2.705 101 G HA2 0.048 3.983 3.960 -0.042 0.000 0.686 101 G HA3 0.048 3.983 3.960 -0.042 0.000 0.686 101 G C -0.507 174.350 174.900 -0.071 0.000 1.285 101 G CA -0.320 44.674 45.100 -0.177 0.000 0.800 101 G HN 0.532 nan 8.290 nan 0.000 0.611 102 T N 2.005 116.534 114.554 -0.040 0.000 2.786 102 T HA 0.490 4.815 4.350 -0.042 0.000 0.283 102 T C 0.353 175.073 174.700 0.033 0.000 0.992 102 T CA -0.494 61.636 62.100 0.051 0.000 0.954 102 T CB 1.273 70.228 68.868 0.145 0.000 0.934 102 T HN 0.655 nan 8.240 nan 0.000 0.440 103 K N 3.854 124.261 120.400 0.011 0.000 2.267 103 K HA 0.381 4.675 4.320 -0.042 0.000 0.282 103 K C -0.744 175.899 176.600 0.072 0.000 1.078 103 K CA -0.715 55.582 56.287 0.017 0.000 0.903 103 K CB 0.308 32.806 32.500 -0.003 0.000 1.111 103 K HN 0.315 nan 8.250 nan 0.000 0.475 104 L N 5.015 126.311 121.223 0.122 0.000 2.255 104 L HA 0.283 4.598 4.340 -0.042 0.000 0.289 104 L C -0.772 176.169 176.870 0.119 0.000 1.046 104 L CA 0.309 55.229 54.840 0.133 0.000 0.816 104 L CB 0.817 42.997 42.059 0.202 0.000 1.197 104 L HN 0.632 nan 8.230 nan 0.000 0.427 105 E N 4.538 124.809 120.200 0.118 0.000 2.243 105 E HA 0.456 4.781 4.350 -0.042 0.000 0.260 105 E C -0.838 175.838 176.600 0.126 0.000 0.985 105 E CA -1.144 55.340 56.400 0.141 0.000 0.858 105 E CB 1.894 31.727 29.700 0.223 0.000 1.210 105 E HN 0.383 nan 8.360 nan 0.000 0.411 106 I N 1.880 122.514 120.570 0.107 0.000 2.395 106 I HA 0.143 4.288 4.170 -0.042 0.000 0.289 106 I C 0.356 176.516 176.117 0.070 0.000 1.023 106 I CA -0.464 60.868 61.300 0.053 0.000 1.350 106 I CB 0.510 38.502 38.000 -0.013 0.000 1.409 106 I HN 0.252 nan 8.210 nan 0.000 0.507 107 K N 7.734 128.153 120.400 0.031 0.000 2.201 107 K HA 0.476 4.771 4.320 -0.042 0.000 0.278 107 K C -0.235 176.241 176.600 -0.206 0.000 1.027 107 K CA -0.308 55.986 56.287 0.012 0.000 0.909 107 K CB 1.331 33.869 32.500 0.064 0.000 1.062 107 K HN 0.820 nan 8.250 nan 0.000 0.465 108 R N 0.932 121.111 120.500 -0.535 0.000 2.906 108 R HA 0.701 5.016 4.340 -0.042 0.000 0.258 108 R C -0.912 175.136 176.300 -0.421 0.000 1.156 108 R CA -1.037 54.769 56.100 -0.491 0.000 0.996 108 R CB 0.319 30.280 30.300 -0.564 0.000 1.259 108 R HN 0.373 nan 8.270 nan 0.000 0.462 109 A N 0.952 123.638 122.820 -0.223 0.000 2.445 109 A HA 0.221 4.516 4.320 -0.042 0.000 0.242 109 A C -0.624 176.987 177.584 0.045 0.000 1.075 109 A CA -0.243 51.761 52.037 -0.056 0.000 0.777 109 A CB -0.134 18.851 19.000 -0.024 0.000 1.013 109 A HN 0.641 nan 8.150 nan 0.000 0.493 110 D N 0.442 120.957 120.400 0.191 0.000 2.443 110 D HA 0.434 5.049 4.640 -0.042 0.000 0.239 110 D C 0.108 176.563 176.300 0.259 0.000 1.136 110 D CA 1.492 55.695 54.000 0.337 0.000 0.879 110 D CB 0.878 41.843 40.800 0.274 0.000 1.195 110 D HN 0.755 nan 8.370 nan 0.000 0.443 111 A N 1.079 124.094 122.820 0.326 0.000 2.408 111 A HA 0.669 4.964 4.320 -0.042 0.000 0.295 111 A C -0.408 177.271 177.584 0.158 0.000 1.040 111 A CA -0.701 51.460 52.037 0.206 0.000 0.707 111 A CB 1.375 20.475 19.000 0.165 0.000 1.235 111 A HN 0.550 nan 8.150 nan 0.000 0.418 112 A N 4.091 126.972 122.820 0.102 0.000 2.425 112 A HA 0.677 4.972 4.320 -0.042 0.000 0.249 112 A C -2.087 175.502 177.584 0.008 0.000 1.084 112 A CA -1.073 50.976 52.037 0.021 0.000 0.781 112 A CB -0.332 18.700 19.000 0.054 0.000 1.019 112 A HN 0.615 nan 8.150 nan 0.000 0.490 113 P HA 0.222 nan 4.420 nan 0.000 0.277 113 P C -0.561 176.763 177.300 0.039 0.000 1.240 113 P CA -0.044 63.078 63.100 0.036 0.000 0.798 113 P CB 0.806 32.406 31.700 -0.167 0.000 0.979 114 T N 1.526 116.133 114.554 0.090 0.000 2.753 114 T HA 0.303 4.628 4.350 -0.042 0.000 0.297 114 T C 0.061 174.812 174.700 0.085 0.000 0.981 114 T CA -0.328 61.815 62.100 0.071 0.000 0.956 114 T CB 0.268 69.184 68.868 0.081 0.000 0.936 114 T HN 0.085 nan 8.240 nan 0.000 0.463 115 V N 3.618 123.557 119.914 0.042 0.000 2.439 115 V HA 0.572 4.667 4.120 -0.042 0.000 0.282 115 V C 0.171 176.281 176.094 0.025 0.000 1.039 115 V CA -0.583 61.736 62.300 0.032 0.000 0.913 115 V CB 1.580 33.380 31.823 -0.038 0.000 0.983 115 V HN 0.900 nan 8.190 nan 0.000 0.460 116 S N 4.965 120.703 115.700 0.063 0.000 2.571 116 S HA 0.653 5.098 4.470 -0.042 0.000 0.284 116 S C -0.646 173.833 174.600 -0.200 0.000 1.128 116 S CA -0.382 57.781 58.200 -0.063 0.000 0.970 116 S CB 1.778 65.043 63.200 0.108 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 3.037 123.372 120.570 -0.391 0.000 2.493 117 I HA 0.677 4.821 4.170 -0.042 0.000 0.298 117 I C -1.841 173.931 176.117 -0.574 0.000 0.998 117 I CA -1.035 60.121 61.300 -0.240 0.000 1.137 117 I CB 0.882 38.902 38.000 0.033 0.000 1.310 117 I HN 0.540 nan 8.210 nan 0.000 0.445 118 F N 6.524 126.472 119.950 -0.002 0.000 2.547 118 F HA 0.562 5.063 4.527 -0.043 0.000 0.316 118 F C -2.364 173.277 175.800 -0.264 0.000 1.121 118 F CA -2.267 55.646 58.000 -0.145 0.000 0.911 118 F CB 1.317 40.232 39.000 -0.143 0.000 1.179 118 F HN 0.245 nan 8.300 nan 0.000 0.443 119 P HA 0.251 nan 4.420 nan 0.000 0.274 119 P C -2.588 174.536 177.300 -0.294 0.000 1.246 119 P CA -1.235 61.468 63.100 -0.662 0.000 0.795 119 P CB 0.200 31.360 31.700 -0.899 0.000 1.006 120 P HA 0.032 nan 4.420 nan 0.000 0.268 120 P C -0.157 177.006 177.300 -0.228 0.000 1.205 120 P CA 0.125 63.019 63.100 -0.344 0.000 0.771 120 P CB 0.154 31.487 31.700 -0.611 0.000 0.858 121 S N 1.109 116.710 115.700 -0.165 0.000 2.585 121 S HA 0.082 4.527 4.470 -0.042 0.000 0.273 121 S C 1.217 175.759 174.600 -0.097 0.000 1.339 121 S CA -0.150 57.984 58.200 -0.110 0.000 1.028 121 S CB 0.380 63.526 63.200 -0.089 0.000 0.906 121 S HN 0.322 nan 8.310 nan 0.000 0.528 122 S N 1.751 117.414 115.700 -0.062 0.000 2.383 122 S HA -0.134 4.311 4.470 -0.042 0.000 0.229 122 S C 1.729 176.305 174.600 -0.041 0.000 1.030 122 S CA 1.582 59.758 58.200 -0.040 0.000 1.002 122 S CB -0.507 62.681 63.200 -0.021 0.000 0.829 122 S HN 0.863 nan 8.310 nan 0.000 0.467 123 E N 0.967 121.140 120.200 -0.044 0.000 2.077 123 E HA -0.213 4.112 4.350 -0.042 0.000 0.193 123 E C 2.294 178.864 176.600 -0.049 0.000 0.989 123 E CA 1.020 57.396 56.400 -0.040 0.000 0.800 123 E CB -0.154 29.523 29.700 -0.038 0.000 0.746 123 E HN 0.553 nan 8.360 nan 0.000 0.452 124 Q N 0.837 120.595 119.800 -0.069 0.000 2.119 124 Q HA -0.156 4.159 4.340 -0.042 0.000 0.201 124 Q C 2.247 178.200 176.000 -0.079 0.000 0.972 124 Q CA 0.865 56.620 55.803 -0.080 0.000 0.847 124 Q CB 0.021 28.694 28.738 -0.109 0.000 0.903 124 Q HN 0.286 nan 8.270 nan 0.000 0.433 125 L N 0.596 121.767 121.223 -0.087 0.000 2.012 125 L HA -0.196 4.119 4.340 -0.042 0.000 0.210 125 L C 2.770 179.624 176.870 -0.026 0.000 1.073 125 L CA 1.844 56.645 54.840 -0.064 0.000 0.748 125 L CB -0.870 41.161 42.059 -0.048 0.000 0.891 125 L HN 0.470 nan 8.230 nan 0.000 0.431 126 T N -4.691 109.849 114.554 -0.022 0.000 2.881 126 T HA -0.138 4.187 4.350 -0.042 0.000 0.270 126 T C 1.782 176.473 174.700 -0.014 0.000 1.068 126 T CA 1.459 63.553 62.100 -0.011 0.000 1.131 126 T CB -0.310 68.552 68.868 -0.011 0.000 0.871 126 T HN 0.173 nan 8.240 nan 0.000 0.479 127 S N 0.424 116.110 115.700 -0.023 0.000 2.562 127 S HA 0.404 4.849 4.470 -0.042 0.000 0.221 127 S C 1.749 176.337 174.600 -0.020 0.000 0.975 127 S CA 0.454 58.640 58.200 -0.022 0.000 0.918 127 S CB -0.279 62.903 63.200 -0.030 0.000 0.772 127 S HN 1.030 nan 8.310 nan 0.000 0.531 128 G N 0.571 109.360 108.800 -0.018 0.000 2.176 128 G HA2 -0.103 3.832 3.960 -0.042 0.000 0.232 128 G HA3 -0.103 3.832 3.960 -0.042 0.000 0.232 128 G C 0.144 175.032 174.900 -0.020 0.000 0.986 128 G CA -0.356 44.738 45.100 -0.010 0.000 0.643 128 G HN 0.821 nan 8.290 nan 0.000 0.522 129 G N -0.890 107.883 108.800 -0.045 0.000 2.473 129 G HA2 0.872 4.806 3.960 -0.042 0.000 0.321 129 G HA3 0.872 4.806 3.960 -0.042 0.000 0.321 129 G C -0.452 174.374 174.900 -0.123 0.000 1.200 129 G CA -0.084 44.975 45.100 -0.067 0.000 0.963 129 G HN 1.638 nan 8.290 nan 0.000 0.483 130 A N 0.734 123.459 122.820 -0.158 0.000 2.569 130 A HA 0.694 4.989 4.320 -0.042 0.000 0.282 130 A C -0.279 177.132 177.584 -0.288 0.000 1.165 130 A CA -0.437 51.414 52.037 -0.310 0.000 0.747 130 A CB 1.046 19.806 19.000 -0.400 0.000 1.215 130 A HN 0.646 nan 8.150 nan 0.000 0.431 131 S N 1.002 116.539 115.700 -0.272 0.000 2.437 131 S HA 0.552 4.997 4.470 -0.042 0.000 0.305 131 S C -0.103 174.355 174.600 -0.237 0.000 1.109 131 S CA -0.433 57.628 58.200 -0.231 0.000 1.099 131 S CB 1.352 64.448 63.200 -0.173 0.000 1.004 131 S HN 0.589 nan 8.310 nan 0.000 0.475 132 V N 4.439 124.213 119.914 -0.233 0.000 2.370 132 V HA 0.450 4.545 4.120 -0.042 0.000 0.283 132 V C -0.132 175.968 176.094 0.010 0.000 1.023 132 V CA -0.625 61.627 62.300 -0.079 0.000 0.857 132 V CB 1.368 33.174 31.823 -0.029 0.000 0.985 132 V HN 0.644 nan 8.190 nan 0.000 0.443 133 V N 3.854 123.842 119.914 0.124 0.000 2.547 133 V HA 0.508 4.603 4.120 -0.042 0.000 0.299 133 V C -0.192 176.016 176.094 0.191 0.000 1.040 133 V CA -0.488 61.851 62.300 0.065 0.000 0.913 133 V CB 1.846 33.519 31.823 -0.250 0.000 0.992 133 V HN 1.003 nan 8.190 nan 0.000 0.449 134 c N 5.820 124.482 118.600 0.102 0.000 2.431 134 c HA 0.741 5.286 4.570 -0.042 0.000 0.321 134 c C -1.005 173.057 174.090 -0.046 0.000 1.202 134 c CA -0.633 55.709 56.329 0.023 0.000 1.398 134 c CB 0.071 42.529 42.510 -0.086 0.000 2.047 134 c HN 0.668 nan 8.230 nan 0.000 0.465 135 F N 5.720 125.803 119.950 0.222 0.000 2.421 135 F HA 0.707 5.220 4.527 -0.023 0.000 0.337 135 F C -0.088 175.775 175.800 0.105 0.000 1.105 135 F CA -1.022 57.079 58.000 0.168 0.000 1.049 135 F CB 1.506 40.640 39.000 0.223 0.000 1.139 135 F HN 0.280 nan 8.300 nan 0.000 0.479 136 L N 4.844 126.256 121.223 0.314 0.000 2.366 136 L HA 0.411 4.726 4.340 -0.042 0.000 0.266 136 L C -0.597 176.493 176.870 0.366 0.000 1.010 136 L CA -0.415 54.545 54.840 0.199 0.000 0.879 136 L CB 0.485 42.557 42.059 0.022 0.000 1.228 136 L HN 0.414 nan 8.230 nan 0.000 0.439 137 N N 1.753 120.634 118.700 0.302 0.000 2.430 137 N HA 0.364 5.079 4.740 -0.042 0.000 0.298 137 N C -0.170 175.491 175.510 0.252 0.000 1.130 137 N CA -0.814 52.394 53.050 0.262 0.000 0.894 137 N CB 1.145 39.704 38.487 0.120 0.000 1.209 137 N HN 0.360 nan 8.380 nan 0.000 0.503 138 N N -0.350 118.424 118.700 0.124 0.000 2.688 138 N HA -0.213 4.501 4.740 -0.042 0.000 0.258 138 N C -1.200 174.373 175.510 0.105 0.000 1.016 138 N CA 0.693 53.765 53.050 0.036 0.000 0.747 138 N CB -1.555 36.952 38.487 0.032 0.000 0.895 138 N HN 0.469 nan 8.380 nan 0.000 0.543 139 F N -2.074 117.918 119.950 0.071 0.000 2.557 139 F HA 0.866 5.379 4.527 -0.023 0.000 0.336 139 F C -0.208 175.732 175.800 0.233 0.000 1.058 139 F CA -1.509 56.498 58.000 0.013 0.000 0.988 139 F CB 1.247 40.098 39.000 -0.249 0.000 1.275 139 F HN 0.018 nan 8.300 nan 0.000 0.488 140 Y N 1.448 121.940 120.300 0.321 0.000 2.474 140 Y HA 0.428 4.949 4.550 -0.049 0.000 0.326 140 Y C -2.997 173.225 175.900 0.537 0.000 1.160 140 Y CA -2.254 56.081 58.100 0.392 0.000 1.056 140 Y CB 2.139 40.715 38.460 0.194 0.000 1.330 140 Y HN 0.540 nan 8.280 nan 0.000 0.447 141 P HA 0.095 nan 4.420 nan 0.000 0.277 141 P C -0.072 177.214 177.300 -0.023 0.000 1.276 141 P CA -0.079 62.635 63.100 -0.644 0.000 0.788 141 P CB 1.296 32.732 31.700 -0.439 0.000 1.114 142 K N -0.181 119.996 120.400 -0.371 0.000 2.209 142 K HA -0.150 4.145 4.320 -0.042 0.000 0.204 142 K C 0.409 177.057 176.600 0.080 0.000 1.048 142 K CA 0.805 56.859 56.287 -0.388 0.000 0.940 142 K CB -0.583 31.185 32.500 -1.219 0.000 0.729 142 K HN 0.422 nan 8.250 nan 0.000 0.451 143 D N 0.890 121.268 120.400 -0.036 0.000 2.472 143 D HA 0.073 4.688 4.640 -0.042 0.000 0.248 143 D C -0.694 175.654 176.300 0.080 0.000 1.174 143 D CA 0.593 54.578 54.000 -0.025 0.000 0.883 143 D CB 0.297 41.035 40.800 -0.105 0.000 1.149 143 D HN 0.231 nan 8.370 nan 0.000 0.488 144 I N 2.951 123.570 120.570 0.081 0.000 2.882 144 I HA 0.272 4.417 4.170 -0.042 0.000 0.298 144 I C -1.966 174.183 176.117 0.052 0.000 1.462 144 I CA -0.851 60.478 61.300 0.050 0.000 1.000 144 I CB 1.849 39.776 38.000 -0.122 0.000 1.340 144 I HN 0.372 nan 8.210 nan 0.000 0.462 145 N N 5.539 124.245 118.700 0.010 0.000 2.296 145 N HA 0.498 5.213 4.740 -0.042 0.000 0.294 145 N C -2.135 173.369 175.510 -0.011 0.000 1.033 145 N CA -0.286 52.780 53.050 0.026 0.000 0.839 145 N CB 2.734 41.227 38.487 0.010 0.000 1.395 145 N HN 0.429 nan 8.380 nan 0.000 0.479 146 V N 3.335 123.255 119.914 0.011 0.000 2.495 146 V HA 0.528 4.623 4.120 -0.042 0.000 0.298 146 V C -0.853 175.213 176.094 -0.045 0.000 1.031 146 V CA -0.624 61.637 62.300 -0.064 0.000 0.871 146 V CB 1.453 33.236 31.823 -0.068 0.000 0.988 146 V HN 0.697 nan 8.190 nan 0.000 0.432 147 K N 5.742 126.065 120.400 -0.128 0.000 2.397 147 K HA 0.444 4.739 4.320 -0.042 0.000 0.253 147 K C -1.814 174.702 176.600 -0.141 0.000 0.932 147 K CA -0.624 55.631 56.287 -0.053 0.000 0.795 147 K CB 1.538 34.019 32.500 -0.032 0.000 1.159 147 K HN 0.713 nan 8.250 nan 0.000 0.424 148 W N 3.034 124.329 121.300 -0.008 0.000 2.496 148 W HA 0.426 5.059 4.660 -0.044 0.000 0.327 148 W C -0.245 176.252 176.519 -0.037 0.000 1.086 148 W CA -0.452 56.886 57.345 -0.011 0.000 1.222 148 W CB 1.502 30.965 29.460 0.006 0.000 1.304 148 W HN 0.286 nan 8.180 nan 0.000 0.547 149 K N 3.554 124.073 120.400 0.199 0.000 2.482 149 K HA 0.542 4.837 4.320 -0.042 0.000 0.251 149 K C -1.198 175.383 176.600 -0.032 0.000 0.936 149 K CA -0.784 55.532 56.287 0.047 0.000 0.791 149 K CB 2.173 34.660 32.500 -0.021 0.000 1.213 149 K HN 0.333 nan 8.250 nan 0.000 0.428 150 I N 2.848 123.326 120.570 -0.154 0.000 2.382 150 I HA 0.137 4.281 4.170 -0.042 0.000 0.286 150 I C -0.491 175.435 176.117 -0.318 0.000 1.002 150 I CA -0.446 60.614 61.300 -0.400 0.000 1.135 150 I CB 1.505 39.175 38.000 -0.550 0.000 1.288 150 I HN 0.685 nan 8.210 nan 0.000 0.448 151 D N 5.436 125.648 120.400 -0.313 0.000 2.772 151 D HA -0.201 4.414 4.640 -0.042 0.000 0.233 151 D C 1.152 177.384 176.300 -0.114 0.000 1.143 151 D CA 1.584 55.480 54.000 -0.173 0.000 0.700 151 D CB -0.885 39.864 40.800 -0.085 0.000 1.076 151 D HN 1.149 nan 8.370 nan 0.000 0.430 152 G N -1.049 107.683 108.800 -0.114 0.000 2.320 152 G HA2 -0.324 3.611 3.960 -0.042 0.000 0.242 152 G HA3 -0.324 3.611 3.960 -0.042 0.000 0.242 152 G C 0.381 175.245 174.900 -0.060 0.000 1.033 152 G CA 0.828 45.883 45.100 -0.075 0.000 0.620 152 G HN 1.276 nan 8.290 nan 0.000 0.517 153 S N 0.479 116.138 115.700 -0.069 0.000 2.537 153 S HA 0.581 5.026 4.470 -0.042 0.000 0.275 153 S C 0.030 174.606 174.600 -0.040 0.000 1.272 153 S CA 0.165 58.336 58.200 -0.049 0.000 1.050 153 S CB 2.193 65.364 63.200 -0.049 0.000 0.961 153 S HN 0.581 nan 8.310 nan 0.000 0.496 154 E N 1.104 121.296 120.200 -0.014 0.000 2.376 154 E HA 0.125 4.450 4.350 -0.042 0.000 0.266 154 E C -0.211 176.401 176.600 0.020 0.000 1.009 154 E CA -0.344 56.065 56.400 0.015 0.000 0.902 154 E CB 0.467 30.179 29.700 0.019 0.000 0.972 154 E HN 0.545 nan 8.360 nan 0.000 0.439 155 R N 3.243 123.778 120.500 0.059 0.000 2.393 155 R HA 0.119 4.434 4.340 -0.042 0.000 0.315 155 R C -0.090 176.252 176.300 0.070 0.000 0.952 155 R CA -0.287 55.837 56.100 0.039 0.000 0.842 155 R CB 1.315 31.624 30.300 0.015 0.000 1.163 155 R HN 0.589 nan 8.270 nan 0.000 0.450 156 Q N 2.520 122.343 119.800 0.038 0.000 2.388 156 Q HA 0.304 4.619 4.340 -0.042 0.000 0.204 156 Q C -0.465 175.546 176.000 0.017 0.000 0.946 156 Q CA 0.838 56.669 55.803 0.046 0.000 0.880 156 Q CB 0.311 29.073 28.738 0.040 0.000 0.997 156 Q HN 0.713 nan 8.270 nan 0.000 0.552 157 N N -0.022 118.678 118.700 -0.001 0.000 2.479 157 N HA 0.363 5.078 4.740 -0.042 0.000 0.257 157 N C 0.402 175.882 175.510 -0.049 0.000 1.232 157 N CA 1.445 54.486 53.050 -0.015 0.000 0.920 157 N CB 0.701 39.182 38.487 -0.009 0.000 1.105 157 N HN 0.483 nan 8.380 nan 0.000 0.444 158 G N -0.825 107.942 108.800 -0.055 0.000 2.176 158 G HA2 -0.242 3.693 3.960 -0.042 0.000 0.253 158 G HA3 -0.242 3.693 3.960 -0.042 0.000 0.253 158 G C -0.320 174.491 174.900 -0.148 0.000 0.979 158 G CA 0.117 45.161 45.100 -0.094 0.000 0.641 158 G HN 0.469 nan 8.290 nan 0.000 0.530 159 V N 1.520 121.362 119.914 -0.119 0.000 2.394 159 V HA 0.726 4.821 4.120 -0.042 0.000 0.282 159 V C 0.464 176.534 176.094 -0.041 0.000 1.031 159 V CA -0.470 61.752 62.300 -0.130 0.000 0.881 159 V CB 1.647 33.439 31.823 -0.052 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.451 160 L N 5.307 126.501 121.223 -0.049 0.000 2.385 160 L HA 0.622 4.937 4.340 -0.042 0.000 0.273 160 L C -0.538 176.297 176.870 -0.059 0.000 0.990 160 L CA -0.528 54.295 54.840 -0.028 0.000 0.821 160 L CB 2.183 44.219 42.059 -0.038 0.000 1.279 160 L HN 0.580 nan 8.230 nan 0.000 0.412 161 N N 1.216 119.844 118.700 -0.120 0.000 2.335 161 N HA 0.569 5.284 4.740 -0.042 0.000 0.304 161 N C -1.151 173.995 175.510 -0.606 0.000 1.135 161 N CA -0.505 52.306 53.050 -0.399 0.000 0.817 161 N CB 2.347 40.499 38.487 -0.558 0.000 1.294 161 N HN 0.428 nan 8.380 nan 0.000 0.497 162 S N 0.395 115.632 115.700 -0.771 0.000 2.546 162 S HA 0.594 5.039 4.470 -0.042 0.000 0.272 162 S C -1.848 172.456 174.600 -0.494 0.000 1.140 162 S CA -0.752 57.176 58.200 -0.453 0.000 0.920 162 S CB 0.704 63.833 63.200 -0.119 0.000 1.083 162 S HN 0.422 nan 8.310 nan 0.000 0.476 163 W N 3.307 124.679 121.300 0.120 0.000 2.632 163 W HA 0.368 4.997 4.660 -0.051 0.000 0.328 163 W C 0.519 177.105 176.519 0.112 0.000 1.044 163 W CA -0.820 56.607 57.345 0.137 0.000 1.225 163 W CB 1.637 31.170 29.460 0.122 0.000 1.396 163 W HN 0.775 nan 8.180 nan 0.000 0.499 164 T N -1.241 113.495 114.554 0.304 0.000 2.816 164 T HA 0.208 4.533 4.350 -0.042 0.000 0.282 164 T C 0.034 174.869 174.700 0.226 0.000 0.993 164 T CA -0.583 61.635 62.100 0.196 0.000 0.994 164 T CB 1.490 70.424 68.868 0.110 0.000 1.025 164 T HN 0.166 nan 8.240 nan 0.000 0.529 165 D N 0.521 121.009 120.400 0.147 0.000 2.354 165 D HA 0.138 4.753 4.640 -0.042 0.000 0.247 165 D C 0.330 176.679 176.300 0.082 0.000 1.138 165 D CA -0.311 53.776 54.000 0.144 0.000 0.958 165 D CB 0.591 41.439 40.800 0.079 0.000 1.144 165 D HN 0.704 nan 8.370 nan 0.000 0.458 166 Q N 0.903 120.730 119.800 0.044 0.000 2.283 166 Q HA -0.073 4.241 4.340 -0.042 0.000 0.301 166 Q C -0.628 175.260 176.000 -0.186 0.000 1.063 166 Q CA 0.107 55.740 55.803 -0.283 0.000 0.952 166 Q CB 0.401 28.983 28.738 -0.260 0.000 1.166 166 Q HN 0.268 nan 8.270 nan 0.000 0.381 167 D N 1.324 121.583 120.400 -0.235 0.000 2.455 167 D HA -0.046 4.568 4.640 -0.042 0.000 0.241 167 D C 0.755 176.986 176.300 -0.115 0.000 1.138 167 D CA 0.627 54.542 54.000 -0.142 0.000 0.877 167 D CB 0.856 41.572 40.800 -0.141 0.000 1.187 167 D HN 0.606 nan 8.370 nan 0.000 0.451 168 S N 3.138 118.793 115.700 -0.074 0.000 2.481 168 S HA -0.118 4.327 4.470 -0.042 0.000 0.231 168 S C 1.553 176.120 174.600 -0.055 0.000 0.996 168 S CA 0.403 58.569 58.200 -0.056 0.000 0.942 168 S CB 0.044 63.222 63.200 -0.036 0.000 0.768 168 S HN 0.543 nan 8.310 nan 0.000 0.520 169 K N 1.870 122.233 120.400 -0.062 0.000 2.102 169 K HA -0.039 4.256 4.320 -0.042 0.000 0.208 169 K C 0.965 177.525 176.600 -0.067 0.000 1.027 169 K CA 1.448 57.702 56.287 -0.055 0.000 0.958 169 K CB -0.135 32.336 32.500 -0.048 0.000 0.819 169 K HN 0.454 nan 8.250 nan 0.000 0.453 170 D N -0.771 119.580 120.400 -0.081 0.000 2.363 170 D HA 0.084 4.699 4.640 -0.042 0.000 0.214 170 D C -0.205 176.015 176.300 -0.133 0.000 1.093 170 D CA 0.032 53.977 54.000 -0.092 0.000 0.837 170 D CB 0.677 41.433 40.800 -0.073 0.000 0.948 170 D HN 0.121 nan 8.370 nan 0.000 0.507 171 S N -0.818 114.789 115.700 -0.156 0.000 3.445 171 S HA -0.195 4.250 4.470 -0.042 0.000 0.319 171 S C 0.629 175.058 174.600 -0.285 0.000 1.209 171 S CA 1.088 59.160 58.200 -0.214 0.000 0.934 171 S CB -2.475 60.608 63.200 -0.195 0.000 0.999 171 S HN 0.841 nan 8.310 nan 0.000 0.582 172 T N -1.479 112.916 114.554 -0.265 0.000 2.884 172 T HA 0.740 5.065 4.350 -0.042 0.000 0.277 172 T C -0.285 174.083 174.700 -0.553 0.000 0.976 172 T CA -0.562 61.379 62.100 -0.265 0.000 0.956 172 T CB 0.867 69.657 68.868 -0.129 0.000 1.113 172 T HN 0.153 nan 8.240 nan 0.000 0.554 173 Y N -0.896 119.187 120.300 -0.362 0.000 2.524 173 Y HA 0.673 5.213 4.550 -0.017 0.000 0.344 173 Y C 0.390 175.859 175.900 -0.718 0.000 1.012 173 Y CA -0.869 56.921 58.100 -0.516 0.000 1.068 173 Y CB 2.644 40.708 38.460 -0.661 0.000 1.249 173 Y HN 0.773 nan 8.280 nan 0.000 0.468 174 S N 2.540 118.189 115.700 -0.085 0.000 2.569 174 S HA 0.722 5.167 4.470 -0.042 0.000 0.280 174 S C -1.326 173.495 174.600 0.367 0.000 1.111 174 S CA -0.877 57.420 58.200 0.160 0.000 0.887 174 S CB 1.925 65.178 63.200 0.089 0.000 1.095 174 S HN 0.660 nan 8.310 nan 0.000 0.476 175 M N 1.859 121.730 119.600 0.450 0.000 2.501 175 M HA 0.640 5.095 4.480 -0.042 0.000 0.293 175 M C -1.549 174.847 176.300 0.160 0.000 1.192 175 M CA -0.334 55.092 55.300 0.210 0.000 0.886 175 M CB 2.128 34.871 32.600 0.238 0.000 1.710 175 M HN 0.609 nan 8.290 nan 0.000 0.457 176 S N 1.749 117.454 115.700 0.007 0.000 2.532 176 S HA 0.691 5.136 4.470 -0.042 0.000 0.299 176 S C -1.534 173.047 174.600 -0.032 0.000 1.105 176 S CA -0.455 57.823 58.200 0.130 0.000 1.018 176 S CB 1.740 65.072 63.200 0.220 0.000 1.021 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 3.089 118.827 115.700 0.064 0.000 2.561 177 S HA 0.715 5.160 4.470 -0.042 0.000 0.303 177 S C -1.127 173.631 174.600 0.263 0.000 1.110 177 S CA -0.361 57.937 58.200 0.162 0.000 1.034 177 S CB 1.261 64.641 63.200 0.300 0.000 1.010 177 S HN 0.719 nan 8.310 nan 0.000 0.482 178 T N 4.952 119.557 114.554 0.086 0.000 2.812 178 T HA 0.473 4.798 4.350 -0.042 0.000 0.282 178 T C -1.119 173.388 174.700 -0.321 0.000 0.990 178 T CA -0.436 61.617 62.100 -0.078 0.000 0.960 178 T CB 1.175 69.986 68.868 -0.095 0.000 0.948 178 T HN 0.542 nan 8.240 nan 0.000 0.438 179 L N 3.822 124.649 121.223 -0.660 0.000 2.280 179 L HA 0.626 4.941 4.340 -0.042 0.000 0.287 179 L C -0.389 176.231 176.870 -0.417 0.000 1.023 179 L CA 0.181 54.565 54.840 -0.759 0.000 0.819 179 L CB 1.020 42.263 42.059 -1.361 0.000 1.212 179 L HN 0.575 nan 8.230 nan 0.000 0.420 180 T N 6.579 120.973 114.554 -0.268 0.000 2.779 180 T HA 0.694 5.019 4.350 -0.042 0.000 0.280 180 T C -0.241 174.389 174.700 -0.116 0.000 0.987 180 T CA -0.302 61.692 62.100 -0.177 0.000 0.966 180 T CB 0.876 69.663 68.868 -0.134 0.000 0.933 180 T HN 0.486 nan 8.240 nan 0.000 0.442 181 L N 1.632 122.807 121.223 -0.080 0.000 2.250 181 L HA 0.675 4.990 4.340 -0.042 0.000 0.252 181 L C 0.810 177.682 176.870 0.003 0.000 1.054 181 L CA -1.388 53.449 54.840 -0.005 0.000 0.856 181 L CB 1.957 44.066 42.059 0.083 0.000 1.443 181 L HN 0.626 nan 8.230 nan 0.000 0.427 182 T N -3.377 111.203 114.554 0.043 0.000 2.849 182 T HA 0.173 4.498 4.350 -0.042 0.000 0.284 182 T C 0.779 175.527 174.700 0.080 0.000 1.004 182 T CA -0.537 61.586 62.100 0.038 0.000 1.021 182 T CB 1.552 70.445 68.868 0.042 0.000 1.013 182 T HN 0.704 nan 8.240 nan 0.000 0.527 183 K N 0.284 120.720 120.400 0.061 0.000 2.032 183 K HA -0.227 4.068 4.320 -0.042 0.000 0.209 183 K C 1.820 178.513 176.600 0.156 0.000 1.048 183 K CA 2.177 58.525 56.287 0.103 0.000 0.927 183 K CB -0.490 32.046 32.500 0.060 0.000 0.712 183 K HN 0.800 nan 8.250 nan 0.000 0.441 184 D N 0.313 120.774 120.400 0.102 0.000 2.097 184 D HA -0.217 4.397 4.640 -0.042 0.000 0.195 184 D C 1.903 178.268 176.300 0.108 0.000 0.989 184 D CA 1.637 55.689 54.000 0.086 0.000 0.827 184 D CB -0.007 40.824 40.800 0.051 0.000 0.966 184 D HN 0.409 nan 8.370 nan 0.000 0.456 185 E N -1.520 118.762 120.200 0.137 0.000 2.085 185 E HA -0.274 4.051 4.350 -0.042 0.000 0.194 185 E C 2.013 178.801 176.600 0.314 0.000 0.994 185 E CA 0.924 57.439 56.400 0.192 0.000 0.801 185 E CB -0.399 29.412 29.700 0.184 0.000 0.743 185 E HN 0.503 nan 8.360 nan 0.000 0.453 186 Y N 1.548 121.958 120.300 0.183 0.000 2.181 186 Y HA -0.148 4.377 4.550 -0.041 0.000 0.288 186 Y C 1.607 177.658 175.900 0.251 0.000 1.146 186 Y CA 2.071 60.313 58.100 0.238 0.000 1.164 186 Y CB -0.008 38.495 38.460 0.072 0.000 0.982 186 Y HN 0.082 nan 8.280 nan 0.000 0.515 187 E N -0.238 120.021 120.200 0.097 0.000 2.478 187 E HA -0.081 4.244 4.350 -0.042 0.000 0.198 187 E C 1.469 178.034 176.600 -0.058 0.000 1.046 187 E CA 0.316 56.704 56.400 -0.020 0.000 0.870 187 E CB -0.028 29.708 29.700 0.059 0.000 0.818 187 E HN 0.479 nan 8.360 nan 0.000 0.527 188 R N 0.383 120.840 120.500 -0.071 0.000 2.388 188 R HA 0.146 4.461 4.340 -0.042 0.000 0.247 188 R C 0.010 176.021 176.300 -0.482 0.000 0.931 188 R CA 0.123 56.084 56.100 -0.231 0.000 1.082 188 R CB 0.355 30.507 30.300 -0.246 0.000 1.135 188 R HN 0.115 nan 8.270 nan 0.000 0.525 189 H N -1.160 117.866 119.070 -0.072 0.000 2.895 189 H HA 0.290 4.821 4.556 -0.041 0.000 0.373 189 H C 0.088 175.316 175.328 -0.168 0.000 1.174 189 H CA -0.777 55.180 56.048 -0.151 0.000 1.144 189 H CB 1.919 31.544 29.762 -0.228 0.000 1.793 189 H HN -0.097 nan 8.280 nan 0.000 0.551 190 N N 0.245 118.891 118.700 -0.090 0.000 2.513 190 N HA -0.046 4.669 4.740 -0.042 0.000 0.196 190 N C 0.432 175.864 175.510 -0.131 0.000 1.041 190 N CA 0.473 53.479 53.050 -0.074 0.000 0.916 190 N CB 0.268 38.720 38.487 -0.058 0.000 1.172 190 N HN 0.509 nan 8.380 nan 0.000 0.444 191 S N 0.200 115.731 115.700 -0.281 0.000 2.489 191 S HA 0.557 5.002 4.470 -0.042 0.000 0.291 191 S C -1.105 173.122 174.600 -0.621 0.000 1.151 191 S CA -0.606 57.400 58.200 -0.323 0.000 1.082 191 S CB 0.863 63.942 63.200 -0.202 0.000 1.019 191 S HN 0.132 nan 8.310 nan 0.000 0.492 192 Y N 0.767 120.779 120.300 -0.481 0.000 2.376 192 Y HA 0.574 5.099 4.550 -0.042 0.000 0.340 192 Y C 0.324 176.066 175.900 -0.263 0.000 0.965 192 Y CA -0.599 57.284 58.100 -0.360 0.000 1.078 192 Y CB 2.624 40.774 38.460 -0.517 0.000 1.193 192 Y HN 0.757 nan 8.280 nan 0.000 0.452 193 T N 1.850 116.426 114.554 0.037 0.000 2.893 193 T HA 0.369 4.694 4.350 -0.042 0.000 0.293 193 T C -1.431 173.143 174.700 -0.210 0.000 1.027 193 T CA -0.628 61.433 62.100 -0.064 0.000 0.988 193 T CB 1.439 70.252 68.868 -0.092 0.000 1.043 193 T HN 0.728 nan 8.240 nan 0.000 0.461 194 c N 3.455 121.818 118.600 -0.395 0.000 2.319 194 c HA 0.597 5.142 4.570 -0.042 0.000 0.323 194 c C -0.489 173.359 174.090 -0.405 0.000 1.277 194 c CA -0.403 55.486 56.329 -0.733 0.000 1.517 194 c CB -0.656 41.377 42.510 -0.794 0.000 2.206 194 c HN 0.924 nan 8.230 nan 0.000 0.486 195 E N 4.084 124.069 120.200 -0.360 0.000 2.165 195 E HA 0.589 4.913 4.350 -0.042 0.000 0.266 195 E C -0.681 175.806 176.600 -0.188 0.000 0.889 195 E CA -0.295 55.978 56.400 -0.211 0.000 0.756 195 E CB 1.916 31.530 29.700 -0.143 0.000 1.131 195 E HN 0.807 nan 8.360 nan 0.000 0.411 196 A N 2.769 125.499 122.820 -0.149 0.000 2.288 196 A HA 0.503 4.798 4.320 -0.042 0.000 0.320 196 A C -0.331 177.206 177.584 -0.078 0.000 1.217 196 A CA -0.546 51.414 52.037 -0.129 0.000 0.840 196 A CB 0.976 19.885 19.000 -0.151 0.000 1.179 196 A HN 0.471 nan 8.150 nan 0.000 0.504 197 T N 3.402 117.922 114.554 -0.056 0.000 2.772 197 T HA 0.442 4.767 4.350 -0.042 0.000 0.288 197 T C -0.604 174.106 174.700 0.016 0.000 0.994 197 T CA -0.076 62.012 62.100 -0.020 0.000 0.951 197 T CB 0.120 68.972 68.868 -0.026 0.000 0.933 197 T HN 0.708 nan 8.240 nan 0.000 0.447 198 H N 2.273 121.296 119.070 -0.078 0.000 2.747 198 H HA 0.276 4.808 4.556 -0.040 0.000 0.371 198 H C 0.914 176.230 175.328 -0.019 0.000 1.161 198 H CA -0.812 55.197 56.048 -0.065 0.000 1.167 198 H CB 1.858 31.571 29.762 -0.082 0.000 1.732 198 H HN 0.623 nan 8.280 nan 0.000 0.544 199 K N 0.418 120.544 120.400 -0.456 0.000 2.360 199 K HA -0.098 4.197 4.320 -0.042 0.000 0.201 199 K C 1.093 177.665 176.600 -0.048 0.000 1.046 199 K CA 1.870 58.023 56.287 -0.223 0.000 0.940 199 K CB -0.190 32.157 32.500 -0.256 0.000 0.748 199 K HN 0.471 nan 8.250 nan 0.000 0.465 200 T N -2.169 112.449 114.554 0.107 0.000 3.155 200 T HA -0.002 4.323 4.350 -0.042 0.000 0.264 200 T C 0.536 175.300 174.700 0.107 0.000 1.160 200 T CA 0.209 62.418 62.100 0.182 0.000 1.075 200 T CB -0.031 69.029 68.868 0.320 0.000 0.921 200 T HN 0.208 nan 8.240 nan 0.000 0.533 201 S N -0.123 115.620 115.700 0.072 0.000 2.556 201 S HA 0.399 4.844 4.470 -0.042 0.000 0.280 201 S C 0.872 175.484 174.600 0.020 0.000 1.141 201 S CA -0.071 58.154 58.200 0.043 0.000 0.883 201 S CB 1.254 64.482 63.200 0.046 0.000 1.103 201 S HN 0.351 nan 8.310 nan 0.000 0.453 202 T N 0.609 115.169 114.554 0.010 0.000 3.023 202 T HA 0.179 4.504 4.350 -0.042 0.000 0.266 202 T C 0.673 175.371 174.700 -0.002 0.000 1.093 202 T CA 0.551 62.652 62.100 0.001 0.000 1.129 202 T CB -0.165 68.703 68.868 -0.000 0.000 0.899 202 T HN 0.370 nan 8.240 nan 0.000 0.491 203 S N 3.636 119.336 115.700 0.001 0.000 2.442 203 S HA 0.506 4.950 4.470 -0.042 0.000 0.297 203 S C -2.365 172.231 174.600 -0.007 0.000 1.131 203 S CA -1.236 56.961 58.200 -0.005 0.000 1.092 203 S CB 1.377 64.574 63.200 -0.005 0.000 0.998 203 S HN 0.380 nan 8.310 nan 0.000 0.478 204 P HA 0.239 nan 4.420 nan 0.000 0.272 204 P C -0.798 176.481 177.300 -0.035 0.000 1.230 204 P CA -0.339 62.745 63.100 -0.028 0.000 0.788 204 P CB 0.561 32.236 31.700 -0.042 0.000 0.949 205 I N 1.736 122.279 120.570 -0.045 0.000 2.325 205 I HA 0.157 4.302 4.170 -0.042 0.000 0.291 205 I C 0.586 176.658 176.117 -0.074 0.000 1.019 205 I CA -0.792 60.479 61.300 -0.049 0.000 1.302 205 I CB 1.238 39.209 38.000 -0.049 0.000 1.401 205 I HN 0.127 nan 8.210 nan 0.000 0.485 206 V N 4.218 124.092 119.914 -0.066 0.000 2.417 206 V HA 0.645 4.740 4.120 -0.042 0.000 0.291 206 V C -0.530 175.519 176.094 -0.074 0.000 1.024 206 V CA -0.628 61.622 62.300 -0.082 0.000 0.861 206 V CB 1.600 33.382 31.823 -0.068 0.000 0.985 206 V HN 0.539 nan 8.190 nan 0.000 0.436 207 K N 3.539 123.881 120.400 -0.096 0.000 2.443 207 K HA 0.799 5.093 4.320 -0.042 0.000 0.252 207 K C -0.564 176.005 176.600 -0.051 0.000 0.933 207 K CA -0.167 56.079 56.287 -0.069 0.000 0.792 207 K CB 2.210 34.658 32.500 -0.085 0.000 1.185 207 K HN 1.192 nan 8.250 nan 0.000 0.425 208 S N 1.058 116.761 115.700 0.006 0.000 2.656 208 S HA 0.838 5.283 4.470 -0.042 0.000 0.273 208 S C -1.041 173.647 174.600 0.147 0.000 1.168 208 S CA -0.931 57.284 58.200 0.025 0.000 0.817 208 S CB 1.367 64.533 63.200 -0.056 0.000 1.146 208 S HN 0.492 nan 8.310 nan 0.000 0.475 209 F N -1.080 118.926 119.950 0.093 0.000 2.686 209 F HA 0.745 5.247 4.527 -0.042 0.000 0.311 209 F C -1.651 174.236 175.800 0.144 0.000 1.128 209 F CA -1.015 57.041 58.000 0.094 0.000 0.946 209 F CB 1.096 40.149 39.000 0.088 0.000 1.336 209 F HN 0.532 nan 8.300 nan 0.000 0.457 210 N N 2.091 120.975 118.700 0.307 0.000 2.407 210 N HA 0.282 4.997 4.740 -0.042 0.000 0.277 210 N C 0.545 176.262 175.510 0.345 0.000 0.995 210 N CA -0.645 52.523 53.050 0.196 0.000 0.903 210 N CB 2.461 41.008 38.487 0.101 0.000 1.218 210 N HN 0.879 nan 8.380 nan 0.000 0.487 211 R N 2.046 122.750 120.500 0.340 0.000 2.103 211 R HA -0.128 4.187 4.340 -0.042 0.000 0.242 211 R C 0.655 177.052 176.300 0.162 0.000 1.142 211 R CA 1.385 57.661 56.100 0.294 0.000 0.960 211 R CB 0.080 30.440 30.300 0.099 0.000 0.858 211 R HN 0.667 nan 8.270 nan 0.000 0.439 212 N N 0.000 118.763 118.700 0.105 0.000 1.763 212 N HA 0.000 4.715 4.740 -0.042 0.000 0.220 212 N CA 0.000 53.090 53.050 0.067 0.000 0.885 212 N CB 0.000 38.507 38.487 0.034 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667