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 1mrc_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMQWVKQR PGQGLEWIGE DATA SEQUENCE IXXXSYTNYN QKFKGKATLT VDXXXSTAYM QLTSEDSAVY YcANLRGYFX DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPXXXX XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.899 176.000 -0.168 0.000 1.003 1 Q CA 0.000 55.737 55.803 -0.111 0.000 1.022 1 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 2 V N 0.404 120.097 119.914 -0.369 0.000 2.617 2 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 2 V C 0.205 176.103 176.094 -0.325 0.000 1.040 2 V CA 1.492 63.536 62.300 -0.426 0.000 1.149 2 V CB 0.754 31.923 31.823 -1.090 0.000 0.914 2 V HN 1.089 nan 8.190 nan 0.000 0.487 3 Q N 4.213 123.930 119.800 -0.138 0.000 2.305 3 Q HA 0.721 5.061 4.340 -0.000 0.000 0.271 3 Q C -1.554 174.413 176.000 -0.056 0.000 1.046 3 Q CA -0.382 55.366 55.803 -0.092 0.000 0.798 3 Q CB 1.826 30.529 28.738 -0.060 0.000 1.286 3 Q HN 0.759 nan 8.270 nan 0.000 0.435 4 L N 4.092 125.281 121.223 -0.055 0.000 2.337 4 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 4 L C -0.621 176.221 176.870 -0.046 0.000 1.018 4 L CA -0.900 53.906 54.840 -0.057 0.000 0.876 4 L CB 1.498 43.516 42.059 -0.070 0.000 1.236 4 L HN 0.643 nan 8.230 nan 0.000 0.436 5 Q N 3.011 122.778 119.800 -0.055 0.000 2.307 5 Q HA 0.220 4.560 4.340 -0.000 0.000 0.261 5 Q C -0.727 175.254 176.000 -0.032 0.000 1.051 5 Q CA 0.683 56.462 55.803 -0.039 0.000 0.911 5 Q CB 0.749 29.460 28.738 -0.045 0.000 1.227 5 Q HN 0.451 nan 8.270 nan 0.000 0.418 6 Q N 0.962 120.759 119.800 -0.006 0.000 2.399 6 Q HA 0.543 4.883 4.340 -0.000 0.000 0.276 6 Q C -0.580 175.436 176.000 0.026 0.000 1.098 6 Q CA -0.797 55.016 55.803 0.017 0.000 0.827 6 Q CB 1.923 30.683 28.738 0.037 0.000 1.386 6 Q HN 0.610 nan 8.270 nan 0.000 0.443 7 S N -0.267 115.459 115.700 0.043 0.000 2.589 7 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 7 S C 0.932 175.549 174.600 0.029 0.000 1.342 7 S CA 0.009 58.230 58.200 0.036 0.000 1.005 7 S CB 0.843 64.074 63.200 0.051 0.000 0.909 7 S HN 0.869 nan 8.310 nan 0.000 0.555 8 G N 0.060 108.866 108.800 0.011 0.000 2.437 8 G HA2 0.474 4.433 3.960 -0.000 0.000 0.212 8 G HA3 0.474 4.433 3.960 -0.000 0.000 0.212 8 G C 0.113 175.007 174.900 -0.010 0.000 1.174 8 G CA 0.594 45.692 45.100 -0.002 0.000 0.811 8 G HN 0.998 nan 8.290 nan 0.000 0.537 9 A N -1.023 121.791 122.820 -0.011 0.000 2.609 9 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 9 A C -1.705 175.880 177.584 0.001 0.000 1.096 9 A CA -0.487 51.540 52.037 -0.017 0.000 0.684 9 A CB 1.885 20.854 19.000 -0.051 0.000 1.282 9 A HN 0.089 nan 8.150 nan 0.000 0.412 10 E N -0.335 119.872 120.200 0.013 0.000 2.311 10 E HA 0.549 4.899 4.350 -0.000 0.000 0.281 10 E C -2.057 174.565 176.600 0.036 0.000 0.905 10 E CA -0.281 56.137 56.400 0.030 0.000 0.778 10 E CB 1.869 31.603 29.700 0.058 0.000 1.240 10 E HN 0.793 nan 8.360 nan 0.000 0.410 11 L N 5.493 126.739 121.223 0.038 0.000 2.313 11 L HA 0.819 5.159 4.340 -0.000 0.000 0.283 11 L C -1.355 175.562 176.870 0.078 0.000 1.013 11 L CA -0.737 54.143 54.840 0.066 0.000 0.816 11 L CB 1.451 43.555 42.059 0.076 0.000 1.236 11 L HN 0.438 nan 8.230 nan 0.000 0.419 12 V N 1.422 121.390 119.914 0.090 0.000 2.971 12 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 12 V C -0.584 175.559 176.094 0.082 0.000 1.130 12 V CA -1.111 61.234 62.300 0.075 0.000 0.964 12 V CB 1.722 33.580 31.823 0.058 0.000 1.029 12 V HN 0.765 nan 8.190 nan 0.000 0.427 13 K N 3.743 124.182 120.400 0.065 0.000 2.270 13 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 13 K C -2.404 174.225 176.600 0.048 0.000 1.023 13 K CA -1.826 54.496 56.287 0.057 0.000 0.955 13 K CB 0.910 33.435 32.500 0.042 0.000 0.975 13 K HN 0.700 nan 8.250 nan 0.000 0.471 14 P HA -0.015 nan 4.420 nan 0.000 0.265 14 P C 0.346 177.661 177.300 0.025 0.000 1.193 14 P CA 0.661 63.783 63.100 0.038 0.000 0.765 14 P CB 0.806 32.527 31.700 0.035 0.000 0.823 15 G N 1.089 109.902 108.800 0.021 0.000 2.254 15 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.225 15 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.225 15 G C 0.397 175.301 174.900 0.007 0.000 1.003 15 G CA 0.169 45.275 45.100 0.011 0.000 0.622 15 G HN 0.873 nan 8.290 nan 0.000 0.507 16 A N 0.059 122.886 122.820 0.012 0.000 2.257 16 A HA 0.878 5.197 4.320 -0.000 0.000 0.290 16 A C 0.825 178.409 177.584 -0.000 0.000 1.201 16 A CA 0.961 53.001 52.037 0.006 0.000 0.863 16 A CB 0.660 19.668 19.000 0.013 0.000 1.256 16 A HN 1.960 nan 8.150 nan 0.000 0.506 17 S N -1.499 114.196 115.700 -0.008 0.000 2.532 17 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 17 S C -0.829 173.761 174.600 -0.017 0.000 1.083 17 S CA -0.529 57.658 58.200 -0.021 0.000 1.025 17 S CB 1.344 64.525 63.200 -0.032 0.000 1.056 17 S HN 1.740 nan 8.310 nan 0.000 0.494 18 V N 1.379 121.275 119.914 -0.029 0.000 2.841 18 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 18 V C -1.400 174.670 176.094 -0.039 0.000 1.090 18 V CA -0.774 61.515 62.300 -0.019 0.000 0.930 18 V CB 2.116 33.938 31.823 -0.001 0.000 1.014 18 V HN 1.085 nan 8.190 nan 0.000 0.425 19 K N 5.523 125.917 120.400 -0.009 0.000 2.507 19 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 19 K C -1.665 174.979 176.600 0.072 0.000 0.969 19 K CA -0.664 55.626 56.287 0.005 0.000 0.908 19 K CB 1.158 33.666 32.500 0.013 0.000 1.127 19 K HN 0.513 nan 8.250 nan 0.000 0.437 20 L N 3.029 124.274 121.223 0.036 0.000 2.312 20 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 20 L C 0.454 177.429 176.870 0.175 0.000 1.070 20 L CA 0.004 54.909 54.840 0.107 0.000 0.805 20 L CB 1.170 43.297 42.059 0.115 0.000 1.174 20 L HN 0.698 nan 8.230 nan 0.000 0.434 21 S N 0.837 116.630 115.700 0.155 0.000 2.745 21 S HA 0.712 5.182 4.470 -0.000 0.000 0.292 21 S C -0.361 174.286 174.600 0.078 0.000 1.133 21 S CA -0.794 57.389 58.200 -0.027 0.000 0.998 21 S CB 1.876 64.971 63.200 -0.175 0.000 1.087 21 S HN 0.712 nan 8.310 nan 0.000 0.551 22 c N 1.441 120.006 118.600 -0.058 0.000 2.892 22 c HA 0.535 5.105 4.570 -0.000 0.000 0.360 22 c C -0.676 173.318 174.090 -0.160 0.000 1.054 22 c CA -0.607 55.681 56.329 -0.067 0.000 1.326 22 c CB -0.389 42.060 42.510 -0.102 0.000 1.806 22 c HN 1.068 nan 8.230 nan 0.000 0.490 23 K N 4.345 124.655 120.400 -0.151 0.000 2.310 23 K HA 0.636 4.955 4.320 -0.000 0.000 0.290 23 K C 0.321 176.798 176.600 -0.206 0.000 1.077 23 K CA 0.072 56.250 56.287 -0.182 0.000 0.922 23 K CB 0.772 33.202 32.500 -0.117 0.000 1.057 23 K HN 0.850 nan 8.250 nan 0.000 0.479 24 A N 3.386 125.988 122.820 -0.364 0.000 2.327 24 A HA 0.512 4.832 4.320 -0.000 0.000 0.283 24 A C -0.674 176.749 177.584 -0.269 0.000 1.127 24 A CA -0.383 51.458 52.037 -0.327 0.000 0.810 24 A CB 0.558 19.106 19.000 -0.753 0.000 1.066 24 A HN 0.825 nan 8.150 nan 0.000 0.492 25 S N -0.037 115.617 115.700 -0.076 0.000 2.625 25 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 25 S C 0.514 175.161 174.600 0.078 0.000 1.161 25 S CA -0.059 58.100 58.200 -0.068 0.000 0.820 25 S CB 1.129 64.291 63.200 -0.063 0.000 1.137 25 S HN 2.510 nan 8.310 nan 0.000 0.470 26 G N -0.247 108.576 108.800 0.038 0.000 2.205 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.261 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.261 26 G C -0.249 174.774 174.900 0.205 0.000 0.980 26 G CA 1.128 46.279 45.100 0.084 0.000 0.632 26 G HN 2.070 nan 8.290 nan 0.000 0.533 27 Y N -1.993 118.314 120.300 0.012 0.000 2.638 27 Y HA 0.734 5.284 4.550 -0.000 0.000 0.335 27 Y C -0.215 175.746 175.900 0.101 0.000 1.155 27 Y CA -1.151 57.002 58.100 0.088 0.000 1.046 27 Y CB 0.717 39.290 38.460 0.189 0.000 1.303 27 Y HN 0.444 nan 8.280 nan 0.000 0.460 28 T N 3.739 118.281 114.554 -0.020 0.000 2.743 28 T HA 0.102 4.452 4.350 -0.000 0.000 0.290 28 T C 0.765 175.394 174.700 -0.119 0.000 0.908 28 T CA -0.163 61.881 62.100 -0.093 0.000 1.092 28 T CB -0.593 68.266 68.868 -0.016 0.000 0.882 28 T HN 0.590 nan 8.240 nan 0.000 0.531 29 F N 4.979 124.631 119.950 -0.496 0.000 2.085 29 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 29 F C 2.560 178.331 175.800 -0.049 0.000 1.096 29 F CA 2.497 60.287 58.000 -0.351 0.000 1.227 29 F CB -1.161 37.703 39.000 -0.227 0.000 0.983 29 F HN 0.763 nan 8.300 nan 0.000 0.482 30 T N -2.182 112.380 114.554 0.014 0.000 3.118 30 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 30 T C 1.934 176.533 174.700 -0.168 0.000 1.166 30 T CA 1.648 63.677 62.100 -0.118 0.000 1.073 30 T CB -0.557 68.252 68.868 -0.099 0.000 0.884 30 T HN 0.272 nan 8.240 nan 0.000 0.550 31 S N -1.071 114.532 115.700 -0.161 0.000 2.502 31 S HA 0.345 4.814 4.470 -0.000 0.000 0.215 31 S C -0.459 173.752 174.600 -0.648 0.000 1.009 31 S CA -0.296 57.636 58.200 -0.446 0.000 0.908 31 S CB 0.266 63.110 63.200 -0.593 0.000 0.801 31 S HN 0.643 nan 8.310 nan 0.000 0.505 32 Y N -0.681 119.617 120.300 -0.004 0.000 2.462 32 Y HA 0.425 4.974 4.550 -0.001 0.000 0.346 32 Y C -0.459 175.544 175.900 0.172 0.000 0.976 32 Y CA -1.934 56.174 58.100 0.014 0.000 1.044 32 Y CB 0.648 39.120 38.460 0.021 0.000 1.230 32 Y HN 0.149 nan 8.280 nan 0.000 0.455 33 W N 3.409 124.840 121.300 0.219 0.000 2.158 33 W HA 0.267 4.926 4.660 -0.001 0.000 0.339 33 W C 0.097 176.734 176.519 0.196 0.000 1.294 33 W CA -0.551 56.886 57.345 0.154 0.000 1.231 33 W CB 0.608 30.147 29.460 0.133 0.000 1.143 33 W HN 0.293 nan 8.180 nan 0.000 0.571 34 M N 4.196 124.073 119.600 0.462 0.000 2.088 34 M HA 0.168 4.648 4.480 -0.000 0.000 0.346 34 M C -0.395 176.012 176.300 0.178 0.000 1.111 34 M CA -0.223 55.266 55.300 0.314 0.000 1.017 34 M CB 0.404 33.255 32.600 0.418 0.000 1.568 34 M HN 0.327 nan 8.290 nan 0.000 0.445 35 Q N 3.328 123.141 119.800 0.021 0.000 2.180 35 Q HA 0.493 4.833 4.340 -0.000 0.000 0.241 35 Q C -1.366 174.461 176.000 -0.289 0.000 0.970 35 Q CA -0.097 55.731 55.803 0.042 0.000 0.919 35 Q CB 1.267 30.068 28.738 0.105 0.000 1.222 35 Q HN 0.826 nan 8.270 nan 0.000 0.482 36 W N -0.174 121.035 121.300 -0.152 0.000 3.097 36 W HA 0.530 5.190 4.660 -0.000 0.000 0.335 36 W C -1.172 175.260 176.519 -0.146 0.000 1.114 36 W CA -0.446 56.804 57.345 -0.158 0.000 1.231 36 W CB 1.511 30.835 29.460 -0.227 0.000 1.388 36 W HN 0.182 nan 8.180 nan 0.000 0.485 37 V N 2.771 122.812 119.914 0.211 0.000 2.789 37 V HA 0.537 4.657 4.120 -0.000 0.000 0.311 37 V C -0.535 175.762 176.094 0.338 0.000 1.073 37 V CA -1.544 60.920 62.300 0.272 0.000 0.921 37 V CB 1.988 34.053 31.823 0.403 0.000 1.009 37 V HN 0.410 nan 8.190 nan 0.000 0.426 38 K N 3.210 123.733 120.400 0.203 0.000 2.221 38 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 38 K C -0.986 175.665 176.600 0.085 0.000 0.944 38 K CA -0.574 55.768 56.287 0.091 0.000 0.823 38 K CB 1.982 34.547 32.500 0.109 0.000 1.113 38 K HN 0.795 nan 8.250 nan 0.000 0.431 39 Q N 4.157 123.936 119.800 -0.035 0.000 2.292 39 Q HA 0.289 4.629 4.340 -0.000 0.000 0.270 39 Q C -1.242 174.726 176.000 -0.053 0.000 1.024 39 Q CA -0.865 54.963 55.803 0.041 0.000 0.768 39 Q CB 1.415 30.256 28.738 0.171 0.000 1.250 39 Q HN 0.531 nan 8.270 nan 0.000 0.447 40 R N 4.227 124.728 120.500 0.000 0.000 2.312 40 R HA 0.235 4.575 4.340 -0.000 0.000 0.311 40 R C -1.888 174.419 176.300 0.011 0.000 1.004 40 R CA -1.758 54.338 56.100 -0.006 0.000 0.902 40 R CB 1.071 31.390 30.300 0.033 0.000 1.073 40 R HN 0.587 nan 8.270 nan 0.000 0.457 41 P HA -0.245 nan 4.420 nan 0.000 0.233 41 P C 0.710 178.024 177.300 0.024 0.000 1.146 41 P CA 1.686 64.793 63.100 0.013 0.000 0.931 41 P CB 0.045 31.758 31.700 0.022 0.000 0.777 42 G N -1.275 107.543 108.800 0.030 0.000 3.180 42 G HA2 0.008 3.967 3.960 -0.000 0.000 0.252 42 G HA3 0.008 3.967 3.960 -0.000 0.000 0.252 42 G C 0.600 175.521 174.900 0.035 0.000 0.871 42 G CA 0.193 45.313 45.100 0.033 0.000 1.979 42 G HN 0.113 nan 8.290 nan 0.000 0.624 43 Q N -0.347 119.471 119.800 0.030 0.000 1.914 43 Q HA -0.227 4.113 4.340 -0.000 0.000 0.171 43 Q C 1.682 177.710 176.000 0.047 0.000 2.928 43 Q CA 2.147 57.968 55.803 0.030 0.000 0.246 43 Q CB -1.752 26.998 28.738 0.021 0.000 0.256 43 Q HN 1.094 nan 8.270 nan 0.000 0.386 44 G N 0.708 109.542 108.800 0.057 0.000 2.241 44 G HA2 0.174 4.134 3.960 -0.000 0.000 0.235 44 G HA3 0.174 4.134 3.960 -0.000 0.000 0.235 44 G C -0.538 174.425 174.900 0.105 0.000 1.127 44 G CA 0.556 45.703 45.100 0.079 0.000 0.867 44 G HN 0.309 nan 8.290 nan 0.000 0.473 45 L N 2.199 123.497 121.223 0.125 0.000 2.356 45 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 45 L C 0.020 177.012 176.870 0.204 0.000 0.996 45 L CA -0.473 54.470 54.840 0.172 0.000 0.822 45 L CB 1.967 44.126 42.059 0.166 0.000 1.256 45 L HN 0.589 nan 8.230 nan 0.000 0.413 46 E N 2.172 122.507 120.200 0.224 0.000 2.256 46 E HA 0.182 4.531 4.350 -0.000 0.000 0.268 46 E C -1.636 175.093 176.600 0.215 0.000 0.877 46 E CA -0.777 55.767 56.400 0.241 0.000 0.757 46 E CB 2.508 32.370 29.700 0.271 0.000 1.183 46 E HN 0.380 nan 8.360 nan 0.000 0.418 47 W N 4.130 125.474 121.300 0.074 0.000 2.202 47 W HA 0.278 4.938 4.660 0.001 0.000 0.332 47 W C -0.077 176.404 176.519 -0.062 0.000 1.263 47 W CA 0.053 57.413 57.345 0.025 0.000 1.223 47 W CB 0.491 29.977 29.460 0.044 0.000 1.128 47 W HN 0.627 nan 8.180 nan 0.000 0.573 48 I N 3.242 123.307 120.570 -0.841 0.000 3.812 48 I HA 0.432 4.601 4.170 -0.000 0.000 0.292 48 I C 1.153 176.586 176.117 -1.140 0.000 1.206 48 I CA 0.453 61.252 61.300 -0.835 0.000 1.370 48 I CB 0.175 37.775 38.000 -0.667 0.000 1.328 48 I HN 0.556 nan 8.210 nan 0.000 0.453 49 G N 1.021 108.823 108.800 -1.662 0.000 2.340 49 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 49 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 49 G C -1.936 172.587 174.900 -0.629 0.000 1.291 49 G CA -0.508 43.737 45.100 -1.424 0.000 0.841 49 G HN 0.184 nan 8.290 nan 0.000 0.500 50 E N -1.372 118.599 120.200 -0.380 0.000 2.449 50 E HA 0.818 5.168 4.350 -0.000 0.000 0.278 50 E C -1.080 175.321 176.600 -0.331 0.000 0.992 50 E CA -1.013 55.273 56.400 -0.191 0.000 0.807 50 E CB 2.872 32.427 29.700 -0.241 0.000 1.350 50 E HN 0.942 nan 8.360 nan 0.000 0.462 56 Y N 1.129 121.509 120.300 0.133 0.000 2.676 56 Y HA 0.783 5.333 4.550 -0.000 0.000 0.338 56 Y C 0.629 176.561 175.900 0.055 0.000 1.057 56 Y CA -0.534 57.645 58.100 0.132 0.000 1.314 56 Y CB -0.884 37.700 38.460 0.207 0.000 1.164 56 Y HN 0.494 nan 8.280 nan 0.000 0.509 57 T N 1.848 116.405 114.554 0.006 0.000 2.907 57 T HA 0.404 4.754 4.350 -0.000 0.000 0.298 57 T C 0.182 174.798 174.700 -0.141 0.000 1.017 57 T CA -0.316 61.699 62.100 -0.142 0.000 1.118 57 T CB 0.229 69.034 68.868 -0.105 0.000 0.948 57 T HN 0.857 nan 8.240 nan 0.000 0.531 58 N N 2.407 120.912 118.700 -0.326 0.000 2.504 58 N HA 0.426 5.166 4.740 -0.000 0.000 0.280 58 N C -1.590 173.793 175.510 -0.212 0.000 1.052 58 N CA -0.404 52.565 53.050 -0.135 0.000 0.887 58 N CB 1.000 39.401 38.487 -0.143 0.000 1.323 58 N HN 0.537 nan 8.380 nan 0.000 0.509 59 Y N 1.000 121.289 120.300 -0.019 0.000 2.568 59 Y HA 0.328 4.877 4.550 -0.001 0.000 0.327 59 Y C 0.749 176.678 175.900 0.048 0.000 1.163 59 Y CA -0.831 57.209 58.100 -0.099 0.000 1.219 59 Y CB 0.699 39.112 38.460 -0.078 0.000 1.308 59 Y HN 0.515 nan 8.280 nan 0.000 0.503 60 N N 0.850 119.652 118.700 0.170 0.000 2.498 60 N HA 0.040 4.780 4.740 -0.000 0.000 0.287 60 N C 0.374 176.044 175.510 0.266 0.000 1.097 60 N CA -0.077 53.165 53.050 0.320 0.000 0.973 60 N CB 1.658 40.354 38.487 0.348 0.000 1.153 60 N HN 0.647 nan 8.380 nan 0.000 0.472 61 Q N 2.041 121.966 119.800 0.208 0.000 2.291 61 Q HA -0.018 4.321 4.340 -0.000 0.000 0.205 61 Q C 1.463 177.489 176.000 0.044 0.000 0.970 61 Q CA 1.327 57.196 55.803 0.110 0.000 0.876 61 Q CB 0.032 28.820 28.738 0.085 0.000 0.935 61 Q HN 0.680 nan 8.270 nan 0.000 0.455 62 K N -1.128 119.298 120.400 0.044 0.000 2.155 62 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 62 K C 0.252 176.634 176.600 -0.364 0.000 1.052 62 K CA 0.772 56.953 56.287 -0.176 0.000 0.948 62 K CB 0.104 32.455 32.500 -0.248 0.000 0.728 62 K HN 0.159 nan 8.250 nan 0.000 0.448 63 F N 0.878 120.840 119.950 0.019 0.000 2.645 63 F HA 0.184 4.710 4.527 -0.001 0.000 0.300 63 F C 1.958 177.718 175.800 -0.065 0.000 1.115 63 F CA 0.147 58.140 58.000 -0.011 0.000 1.355 63 F CB -0.033 38.965 39.000 -0.003 0.000 1.026 63 F HN 0.000 nan 8.300 nan 0.000 0.536 64 K N 0.864 121.261 120.400 -0.005 0.000 2.015 64 K HA -0.169 4.150 4.320 -0.000 0.000 0.220 64 K C 2.167 178.636 176.600 -0.219 0.000 1.055 64 K CA 1.823 58.030 56.287 -0.132 0.000 0.951 64 K CB -1.680 30.763 32.500 -0.095 0.000 0.725 64 K HN 0.434 nan 8.250 nan 0.000 0.449 65 G N -0.625 108.090 108.800 -0.141 0.000 3.371 65 G HA2 0.180 4.139 3.960 -0.000 0.000 0.248 65 G HA3 0.180 4.139 3.960 -0.000 0.000 0.248 65 G C 1.322 176.162 174.900 -0.100 0.000 1.161 65 G CA 0.398 45.416 45.100 -0.136 0.000 0.796 65 G HN 0.521 nan 8.290 nan 0.000 0.539 66 K N -0.381 119.981 120.400 -0.064 0.000 2.329 66 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 66 K C 1.011 177.584 176.600 -0.045 0.000 1.085 66 K CA 0.264 56.539 56.287 -0.020 0.000 0.961 66 K CB 0.769 33.312 32.500 0.071 0.000 0.971 66 K HN 0.228 nan 8.250 nan 0.000 0.502 67 A N 0.950 123.750 122.820 -0.034 0.000 2.320 67 A HA 0.699 5.018 4.320 -0.000 0.000 0.334 67 A C -0.458 177.113 177.584 -0.022 0.000 1.147 67 A CA -0.105 51.904 52.037 -0.048 0.000 0.820 67 A CB 1.194 20.191 19.000 -0.006 0.000 1.218 67 A HN 0.259 nan 8.150 nan 0.000 0.482 68 T N 1.872 116.416 114.554 -0.016 0.000 3.313 68 T HA 0.530 4.880 4.350 -0.000 0.000 0.333 68 T C -0.416 174.286 174.700 0.004 0.000 0.904 68 T CA -0.428 61.694 62.100 0.037 0.000 1.079 68 T CB -0.400 68.439 68.868 -0.048 0.000 1.017 68 T HN 0.568 nan 8.240 nan 0.000 0.471 69 L N 2.855 124.113 121.223 0.057 0.000 2.367 69 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 69 L C 1.083 177.971 176.870 0.030 0.000 1.129 69 L CA -0.262 54.535 54.840 -0.071 0.000 0.839 69 L CB 0.745 42.689 42.059 -0.192 0.000 1.133 69 L HN 0.891 nan 8.230 nan 0.000 0.453 70 T N 1.332 115.938 114.554 0.086 0.000 2.858 70 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 70 T C -0.469 174.392 174.700 0.267 0.000 1.052 70 T CA -0.628 61.555 62.100 0.138 0.000 1.009 70 T CB 2.019 70.938 68.868 0.084 0.000 1.241 70 T HN 0.358 nan 8.240 nan 0.000 0.542 71 V N -1.069 119.012 119.914 0.279 0.000 3.221 71 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 71 V C -0.286 176.003 176.094 0.325 0.000 1.594 71 V CA 1.577 64.080 62.300 0.338 0.000 1.036 71 V CB 1.283 33.202 31.823 0.160 0.000 1.107 71 V HN 2.207 nan 8.190 nan 0.000 0.476 77 T N 0.268 114.800 114.554 -0.037 0.000 2.886 77 T HA 0.669 5.019 4.350 -0.000 0.000 0.341 77 T C -1.687 173.108 174.700 0.157 0.000 1.839 77 T CA -0.217 61.813 62.100 -0.116 0.000 1.052 77 T CB 1.200 69.901 68.868 -0.278 0.000 1.715 77 T HN 0.878 nan 8.240 nan 0.000 0.504 78 A N 1.009 123.817 122.820 -0.020 0.000 2.465 78 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 78 A C -1.965 175.692 177.584 0.122 0.000 1.041 78 A CA -0.937 51.295 52.037 0.326 0.000 0.718 78 A CB 0.997 20.367 19.000 0.617 0.000 1.266 78 A HN 0.735 nan 8.150 nan 0.000 0.403 79 Y N 0.492 120.931 120.300 0.232 0.000 2.587 79 Y HA 0.810 5.360 4.550 0.001 0.000 0.337 79 Y C 0.212 175.942 175.900 -0.283 0.000 1.065 79 Y CA -1.145 56.990 58.100 0.058 0.000 1.126 79 Y CB 2.124 40.593 38.460 0.014 0.000 1.279 79 Y HN 0.728 nan 8.280 nan 0.000 0.489 80 M N 2.214 121.575 119.600 -0.399 0.000 2.267 80 M HA 0.398 4.878 4.480 -0.000 0.000 0.289 80 M C -1.658 174.412 176.300 -0.383 0.000 1.043 80 M CA -0.360 54.493 55.300 -0.745 0.000 0.928 80 M CB 2.000 33.624 32.600 -1.627 0.000 1.613 80 M HN 0.844 nan 8.290 nan 0.000 0.450 81 Q N 4.265 123.903 119.800 -0.270 0.000 2.297 81 Q HA 0.902 5.242 4.340 -0.000 0.000 0.268 81 Q C -2.016 173.869 176.000 -0.192 0.000 1.045 81 Q CA -0.780 54.916 55.803 -0.178 0.000 0.861 81 Q CB 2.064 30.735 28.738 -0.112 0.000 1.344 81 Q HN 0.876 nan 8.270 nan 0.000 0.452 82 L N 0.995 122.229 121.223 0.018 0.000 2.700 82 L HA 0.402 4.741 4.340 -0.000 0.000 0.255 82 L C -0.738 176.159 176.870 0.044 0.000 0.933 82 L CA -0.714 54.150 54.840 0.040 0.000 0.920 82 L CB 2.229 44.318 42.059 0.049 0.000 1.472 82 L HN 0.889 nan 8.230 nan 0.000 0.426 83 T N -3.328 111.260 114.554 0.057 0.000 2.773 83 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 83 T C 0.956 175.698 174.700 0.070 0.000 1.011 83 T CA 0.075 62.207 62.100 0.052 0.000 1.014 83 T CB 1.608 70.501 68.868 0.042 0.000 1.293 83 T HN 0.656 nan 8.240 nan 0.000 0.554 84 S N -0.696 115.041 115.700 0.063 0.000 2.447 84 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 84 S C 1.570 176.218 174.600 0.080 0.000 1.006 84 S CA 0.744 58.988 58.200 0.073 0.000 0.957 84 S CB -0.681 62.555 63.200 0.061 0.000 0.773 84 S HN 0.685 nan 8.310 nan 0.000 0.507 85 E N 1.408 121.653 120.200 0.075 0.000 2.150 85 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 85 E C 0.543 177.214 176.600 0.118 0.000 0.985 85 E CA 1.006 57.456 56.400 0.083 0.000 0.814 85 E CB -0.344 29.398 29.700 0.069 0.000 0.752 85 E HN 0.580 nan 8.360 nan 0.000 0.466 86 D N 0.074 120.555 120.400 0.135 0.000 2.371 86 D HA -0.009 4.631 4.640 -0.000 0.000 0.234 86 D C -0.379 176.050 176.300 0.215 0.000 1.049 86 D CA 0.309 54.432 54.000 0.205 0.000 0.907 86 D CB 0.132 41.038 40.800 0.176 0.000 0.891 86 D HN -0.163 nan 8.370 nan 0.000 0.531 87 S N 0.562 116.340 115.700 0.131 0.000 2.415 87 S HA 0.697 5.166 4.470 -0.000 0.000 0.313 87 S C -0.063 174.533 174.600 -0.007 0.000 1.067 87 S CA -0.581 57.671 58.200 0.086 0.000 1.099 87 S CB 1.073 64.327 63.200 0.089 0.000 0.991 87 S HN 0.267 nan 8.310 nan 0.000 0.491 88 A N 2.965 125.696 122.820 -0.148 0.000 2.557 88 A HA 0.773 5.092 4.320 -0.000 0.000 0.292 88 A C -1.170 176.077 177.584 -0.562 0.000 1.139 88 A CA -0.720 51.122 52.037 -0.325 0.000 0.665 88 A CB 0.679 19.462 19.000 -0.363 0.000 1.285 88 A HN 0.460 nan 8.150 nan 0.000 0.433 89 V N 0.808 120.401 119.914 -0.535 0.000 2.432 89 V HA 0.447 4.566 4.120 -0.000 0.000 0.275 89 V C -1.210 174.389 176.094 -0.825 0.000 1.043 89 V CA -0.062 61.887 62.300 -0.585 0.000 0.925 89 V CB 0.287 31.810 31.823 -0.501 0.000 0.985 89 V HN 0.613 nan 8.190 nan 0.000 0.466 90 Y N 4.196 124.319 120.300 -0.294 0.000 2.352 90 Y HA 0.685 5.235 4.550 -0.000 0.000 0.339 90 Y C -0.309 175.477 175.900 -0.190 0.000 0.992 90 Y CA -0.879 57.142 58.100 -0.132 0.000 1.100 90 Y CB 1.363 39.873 38.460 0.083 0.000 1.192 90 Y HN 0.542 nan 8.280 nan 0.000 0.458 91 Y N 1.077 121.533 120.300 0.260 0.000 2.587 91 Y HA 0.678 5.228 4.550 -0.000 0.000 0.337 91 Y C 0.068 175.791 175.900 -0.296 0.000 1.065 91 Y CA -1.552 56.589 58.100 0.069 0.000 1.126 91 Y CB 1.417 40.007 38.460 0.216 0.000 1.279 91 Y HN 0.683 nan 8.280 nan 0.000 0.489 92 c N 0.261 118.622 118.600 -0.399 0.000 2.561 92 c HA 1.049 5.619 4.570 -0.000 0.000 0.319 92 c C -0.352 173.395 174.090 -0.572 0.000 1.198 92 c CA -0.929 54.804 56.329 -0.993 0.000 1.665 92 c CB 0.597 42.307 42.510 -1.333 0.000 2.258 92 c HN 1.102 nan 8.230 nan 0.000 0.493 93 A N 2.236 124.699 122.820 -0.595 0.000 2.605 93 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 93 A C -1.415 175.951 177.584 -0.362 0.000 1.062 93 A CA -0.571 51.104 52.037 -0.604 0.000 0.682 93 A CB 0.842 19.070 19.000 -1.286 0.000 1.278 93 A HN 0.910 nan 8.150 nan 0.000 0.410 94 N N 0.780 119.313 118.700 -0.279 0.000 2.546 94 N HA 0.447 5.187 4.740 -0.000 0.000 0.238 94 N C -0.593 174.834 175.510 -0.139 0.000 0.984 94 N CA -0.398 52.612 53.050 -0.066 0.000 0.935 94 N CB 0.989 39.513 38.487 0.062 0.000 1.122 94 N HN 0.375 nan 8.380 nan 0.000 0.510 95 L N 2.256 123.422 121.223 -0.094 0.000 2.851 95 L HA 0.202 4.542 4.340 -0.000 0.000 0.237 95 L C 0.656 177.537 176.870 0.020 0.000 1.257 95 L CA -0.111 54.676 54.840 -0.088 0.000 1.061 95 L CB -0.919 41.069 42.059 -0.118 0.000 1.372 95 L HN 0.385 nan 8.230 nan 0.000 0.493 96 R N 0.664 121.218 120.500 0.090 0.000 2.612 96 R HA 0.461 4.801 4.340 -0.000 0.000 0.273 96 R C 1.198 177.581 176.300 0.138 0.000 1.376 96 R CA 0.606 56.797 56.100 0.152 0.000 1.171 96 R CB -0.826 29.620 30.300 0.243 0.000 1.151 96 R HN 0.387 nan 8.270 nan 0.000 0.560 97 G N 4.183 113.057 108.800 0.124 0.000 2.690 97 G HA2 -0.488 3.471 3.960 -0.000 0.000 0.334 97 G HA3 -0.488 3.471 3.960 -0.000 0.000 0.334 97 G C 0.591 175.581 174.900 0.149 0.000 1.250 97 G CA 0.984 46.180 45.100 0.161 0.000 0.994 97 G HN 1.004 nan 8.290 nan 0.000 0.549 98 Y N 0.568 120.895 120.300 0.045 0.000 2.632 98 Y HA 0.613 5.163 4.550 -0.000 0.000 0.301 98 Y C 1.123 177.016 175.900 -0.012 0.000 1.172 98 Y CA 0.106 58.213 58.100 0.012 0.000 1.328 98 Y CB -0.636 37.851 38.460 0.044 0.000 1.016 98 Y HN 0.457 nan 8.280 nan 0.000 0.529 102 Y N 1.544 121.623 120.300 -0.369 0.000 2.386 102 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 102 Y C -0.925 174.853 175.900 -0.205 0.000 1.002 102 Y CA -0.830 57.106 58.100 -0.273 0.000 1.068 102 Y CB 1.245 39.411 38.460 -0.491 0.000 1.203 102 Y HN 0.237 nan 8.280 nan 0.000 0.443 103 W N 1.536 122.762 121.300 -0.123 0.000 2.606 103 W HA 0.712 5.372 4.660 -0.001 0.000 0.332 103 W C 0.479 176.943 176.519 -0.092 0.000 1.052 103 W CA -1.175 56.079 57.345 -0.151 0.000 1.223 103 W CB 1.572 30.875 29.460 -0.262 0.000 1.383 103 W HN 0.705 nan 8.180 nan 0.000 0.524 104 G N 0.133 109.020 108.800 0.145 0.000 2.599 104 G HA2 0.402 4.361 3.960 -0.000 0.000 0.264 104 G HA3 0.402 4.361 3.960 -0.000 0.000 0.264 104 G C 0.738 175.773 174.900 0.224 0.000 1.200 104 G CA 0.179 45.347 45.100 0.113 0.000 0.896 104 G HN 0.660 nan 8.290 nan 0.000 0.536 105 Q N -0.892 118.999 119.800 0.152 0.000 2.226 105 Q HA 0.372 4.711 4.340 -0.000 0.000 0.204 105 Q C 1.649 177.798 176.000 0.248 0.000 0.975 105 Q CA 1.949 57.848 55.803 0.160 0.000 0.866 105 Q CB -0.818 27.966 28.738 0.078 0.000 0.915 105 Q HN 2.734 nan 8.270 nan 0.000 0.440 106 G N -2.287 106.653 108.800 0.233 0.000 2.675 106 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 106 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 106 G C -0.314 174.577 174.900 -0.014 0.000 1.215 106 G CA -0.267 44.850 45.100 0.030 0.000 0.777 106 G HN 0.842 nan 8.290 nan 0.000 0.638 107 T N 1.698 116.223 114.554 -0.048 0.000 2.890 107 T HA 0.609 4.959 4.350 -0.000 0.000 0.295 107 T C 0.187 174.878 174.700 -0.016 0.000 0.993 107 T CA -0.169 61.943 62.100 0.020 0.000 0.979 107 T CB 1.512 70.450 68.868 0.117 0.000 0.967 107 T HN 0.780 nan 8.240 nan 0.000 0.441 108 T N 4.732 119.262 114.554 -0.039 0.000 2.761 108 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 108 T C -0.122 174.579 174.700 0.001 0.000 0.934 108 T CA -0.470 61.593 62.100 -0.061 0.000 1.091 108 T CB 0.262 69.085 68.868 -0.075 0.000 0.896 108 T HN 0.330 nan 8.240 nan 0.000 0.515 109 L N 5.105 126.350 121.223 0.036 0.000 2.283 109 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 109 L C -0.315 176.605 176.870 0.084 0.000 1.033 109 L CA -0.369 54.537 54.840 0.110 0.000 0.848 109 L CB 0.578 42.806 42.059 0.281 0.000 1.226 109 L HN 0.613 nan 8.230 nan 0.000 0.429 110 T N 3.923 118.514 114.554 0.061 0.000 2.743 110 T HA 0.333 4.682 4.350 -0.000 0.000 0.293 110 T C 0.108 174.883 174.700 0.125 0.000 0.945 110 T CA -0.289 61.860 62.100 0.082 0.000 1.030 110 T CB 1.637 70.526 68.868 0.035 0.000 0.912 110 T HN 0.318 nan 8.240 nan 0.000 0.483 111 V N 3.647 123.644 119.914 0.139 0.000 2.333 111 V HA 0.692 4.812 4.120 -0.000 0.000 0.274 111 V C 0.187 176.372 176.094 0.151 0.000 1.028 111 V CA -0.317 62.061 62.300 0.131 0.000 0.851 111 V CB 0.939 32.829 31.823 0.111 0.000 1.000 111 V HN 0.943 nan 8.190 nan 0.000 0.456 112 S N 2.560 118.357 115.700 0.161 0.000 2.543 112 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 112 S C 0.791 175.451 174.600 0.101 0.000 1.149 112 S CA 0.103 58.392 58.200 0.147 0.000 0.866 112 S CB 2.058 65.409 63.200 0.252 0.000 1.111 112 S HN 0.891 nan 8.310 nan 0.000 0.457 113 S N 2.295 118.016 115.700 0.035 0.000 2.522 113 S HA 0.335 4.805 4.470 -0.000 0.000 0.227 113 S C 1.042 175.629 174.600 -0.020 0.000 0.986 113 S CA 0.365 58.572 58.200 0.012 0.000 0.929 113 S CB -0.471 62.724 63.200 -0.009 0.000 0.769 113 S HN 1.212 nan 8.310 nan 0.000 0.529 114 A N 1.750 124.514 122.820 -0.093 0.000 2.536 114 A HA 0.493 4.812 4.320 -0.000 0.000 0.234 114 A C 0.490 178.045 177.584 -0.049 0.000 1.076 114 A CA 0.311 52.202 52.037 -0.243 0.000 0.769 114 A CB -0.293 18.197 19.000 -0.851 0.000 1.020 114 A HN 0.813 nan 8.150 nan 0.000 0.508 115 K N 1.262 121.634 120.400 -0.046 0.000 2.185 115 K HA 0.572 4.892 4.320 -0.000 0.000 0.269 115 K C 0.166 176.899 176.600 0.221 0.000 0.987 115 K CA -0.146 56.193 56.287 0.086 0.000 0.865 115 K CB 0.338 32.865 32.500 0.044 0.000 1.090 115 K HN 0.849 nan 8.250 nan 0.000 0.450 116 T N 2.106 116.828 114.554 0.280 0.000 2.905 116 T HA 0.214 4.564 4.350 -0.000 0.000 0.299 116 T C 0.384 175.251 174.700 0.279 0.000 1.024 116 T CA 0.846 63.150 62.100 0.340 0.000 1.151 116 T CB 0.250 69.246 68.868 0.214 0.000 0.987 116 T HN 0.719 nan 8.240 nan 0.000 0.535 117 T N 5.146 119.906 114.554 0.343 0.000 2.991 117 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 117 T C -2.898 171.942 174.700 0.232 0.000 1.015 117 T CA -2.069 60.172 62.100 0.235 0.000 1.007 117 T CB 1.504 70.478 68.868 0.177 0.000 1.034 117 T HN 0.257 nan 8.240 nan 0.000 0.446 118 P HA 0.308 nan 4.420 nan 0.000 0.271 118 P C -2.670 174.644 177.300 0.023 0.000 1.218 118 P CA -1.290 61.887 63.100 0.128 0.000 0.780 118 P CB 0.024 31.791 31.700 0.113 0.000 0.901 119 P HA 0.131 nan 4.420 nan 0.000 0.277 119 P C -0.558 176.680 177.300 -0.103 0.000 1.240 119 P CA -0.129 62.929 63.100 -0.070 0.000 0.798 119 P CB 0.634 32.193 31.700 -0.235 0.000 0.979 120 S N 0.643 116.256 115.700 -0.145 0.000 2.437 120 S HA 0.395 4.865 4.470 -0.000 0.000 0.305 120 S C -0.168 174.118 174.600 -0.524 0.000 1.109 120 S CA -0.620 57.381 58.200 -0.331 0.000 1.099 120 S CB 0.962 63.964 63.200 -0.330 0.000 1.004 120 S HN 0.209 nan 8.310 nan 0.000 0.475 121 V N 4.613 124.200 119.914 -0.545 0.000 2.384 121 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 121 V C -1.412 174.414 176.094 -0.447 0.000 1.020 121 V CA -0.602 61.448 62.300 -0.417 0.000 0.850 121 V CB 0.553 32.238 31.823 -0.230 0.000 0.987 121 V HN 0.792 nan 8.190 nan 0.000 0.436 122 Y N 6.222 126.531 120.300 0.015 0.000 2.393 122 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 122 Y C -2.199 173.721 175.900 0.034 0.000 0.988 122 Y CA -3.191 54.924 58.100 0.026 0.000 1.078 122 Y CB 1.938 40.417 38.460 0.032 0.000 1.203 122 Y HN 0.407 nan 8.280 nan 0.000 0.453 123 P HA 0.316 nan 4.420 nan 0.000 0.282 123 P C -1.077 176.308 177.300 0.142 0.000 1.249 123 P CA -0.273 62.917 63.100 0.150 0.000 0.806 123 P CB 1.626 33.408 31.700 0.137 0.000 0.984 124 L N 2.147 123.444 121.223 0.123 0.000 2.366 124 L HA 0.618 4.957 4.340 -0.000 0.000 0.266 124 L C 0.297 177.182 176.870 0.026 0.000 1.010 124 L CA -0.682 54.207 54.840 0.081 0.000 0.879 124 L CB 1.424 43.532 42.059 0.081 0.000 1.228 124 L HN 0.356 nan 8.230 nan 0.000 0.439 125 A N 4.282 127.120 122.820 0.029 0.000 2.320 125 A HA 0.963 5.282 4.320 -0.000 0.000 0.334 125 A C -2.023 175.574 177.584 0.022 0.000 1.147 125 A CA -1.057 50.967 52.037 -0.021 0.000 0.820 125 A CB 0.589 19.660 19.000 0.118 0.000 1.218 125 A HN 0.537 nan 8.150 nan 0.000 0.482 134 T N -0.647 113.938 114.554 0.051 0.000 2.940 134 T HA 0.862 5.212 4.350 -0.000 0.000 0.288 134 T C 0.428 175.150 174.700 0.036 0.000 1.033 134 T CA 0.218 62.343 62.100 0.042 0.000 1.033 134 T CB 1.177 70.063 68.868 0.029 0.000 1.079 134 T HN 1.812 nan 8.240 nan 0.000 0.496 135 G N 0.046 108.865 108.800 0.032 0.000 2.368 135 G HA2 0.315 4.275 3.960 -0.000 0.000 0.302 135 G HA3 0.315 4.275 3.960 -0.000 0.000 0.302 135 G C 0.033 174.947 174.900 0.024 0.000 1.329 135 G CA -0.185 44.929 45.100 0.024 0.000 0.935 135 G HN 0.729 nan 8.290 nan 0.000 0.590 136 S N -0.522 115.188 115.700 0.017 0.000 2.548 136 S HA 0.474 4.943 4.470 -0.000 0.000 0.215 136 S C 0.806 175.415 174.600 0.014 0.000 0.976 136 S CA 0.967 59.176 58.200 0.014 0.000 0.908 136 S CB -0.071 63.135 63.200 0.008 0.000 0.781 136 S HN 1.676 nan 8.310 nan 0.000 0.519 137 S N -0.200 115.508 115.700 0.012 0.000 2.588 137 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 137 S C -1.283 173.317 174.600 -0.000 0.000 1.157 137 S CA -0.823 57.379 58.200 0.003 0.000 0.824 137 S CB 1.777 64.967 63.200 -0.017 0.000 1.126 137 S HN 0.066 nan 8.310 nan 0.000 0.464 138 V N 0.875 120.777 119.914 -0.020 0.000 2.735 138 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 138 V C -0.968 175.045 176.094 -0.134 0.000 1.061 138 V CA -0.079 62.192 62.300 -0.048 0.000 0.913 138 V CB 2.040 33.864 31.823 0.001 0.000 1.005 138 V HN 1.099 nan 8.190 nan 0.000 0.428 139 T N 8.164 122.637 114.554 -0.135 0.000 2.767 139 T HA 0.679 5.028 4.350 -0.000 0.000 0.284 139 T C -0.374 174.195 174.700 -0.218 0.000 0.973 139 T CA -0.083 61.919 62.100 -0.163 0.000 0.996 139 T CB 0.801 69.624 68.868 -0.075 0.000 0.927 139 T HN 0.564 nan 8.240 nan 0.000 0.456 140 L N 1.747 122.788 121.223 -0.303 0.000 2.256 140 L HA 0.994 5.334 4.340 -0.000 0.000 0.261 140 L C 0.610 177.388 176.870 -0.153 0.000 1.022 140 L CA -0.964 53.700 54.840 -0.293 0.000 0.828 140 L CB 2.160 43.930 42.059 -0.482 0.000 1.374 140 L HN 0.810 nan 8.230 nan 0.000 0.436 141 G N -1.044 107.796 108.800 0.067 0.000 2.550 141 G HA2 0.550 4.509 3.960 -0.000 0.000 0.293 141 G HA3 0.550 4.509 3.960 -0.000 0.000 0.293 141 G C -2.249 172.879 174.900 0.380 0.000 1.402 141 G CA -0.377 44.904 45.100 0.301 0.000 0.784 141 G HN 0.613 nan 8.290 nan 0.000 0.482 142 c N -0.739 118.075 118.600 0.357 0.000 2.802 142 c HA 0.790 5.360 4.570 -0.000 0.000 0.307 142 c C -0.696 173.489 174.090 0.157 0.000 1.222 142 c CA -0.568 55.867 56.329 0.176 0.000 1.580 142 c CB 1.264 43.769 42.510 -0.010 0.000 2.119 142 c HN 0.819 nan 8.230 nan 0.000 0.479 143 L N 3.216 124.523 121.223 0.140 0.000 2.319 143 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 143 L C -0.805 176.120 176.870 0.093 0.000 1.005 143 L CA 0.080 55.016 54.840 0.159 0.000 0.828 143 L CB 1.254 43.451 42.059 0.231 0.000 1.227 143 L HN 0.505 nan 8.230 nan 0.000 0.415 144 V N 6.152 126.117 119.914 0.085 0.000 2.333 144 V HA 0.509 4.628 4.120 -0.000 0.000 0.274 144 V C -0.066 176.134 176.094 0.176 0.000 1.028 144 V CA -0.553 61.766 62.300 0.032 0.000 0.851 144 V CB 0.775 32.574 31.823 -0.039 0.000 1.000 144 V HN 0.842 nan 8.190 nan 0.000 0.456 145 K N 2.832 123.313 120.400 0.136 0.000 2.443 145 K HA 0.820 5.139 4.320 -0.000 0.000 0.251 145 K C 0.497 177.200 176.600 0.172 0.000 0.972 145 K CA -0.250 56.157 56.287 0.200 0.000 0.833 145 K CB 2.242 34.853 32.500 0.186 0.000 1.317 145 K HN 0.832 nan 8.250 nan 0.000 0.441 146 G N 0.650 109.525 108.800 0.124 0.000 2.141 146 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 146 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 146 G C -0.411 174.554 174.900 0.108 0.000 0.982 146 G CA 0.761 45.910 45.100 0.082 0.000 0.662 146 G HN 0.799 nan 8.290 nan 0.000 0.527 147 Y N -1.216 119.097 120.300 0.021 0.000 2.354 147 Y HA 0.829 5.379 4.550 -0.001 0.000 0.322 147 Y C -0.329 175.710 175.900 0.232 0.000 1.253 147 Y CA -2.943 55.132 58.100 -0.042 0.000 1.272 147 Y CB 1.028 39.246 38.460 -0.404 0.000 1.255 147 Y HN 0.416 nan 8.280 nan 0.000 0.500 148 F N 3.982 124.049 119.950 0.196 0.000 2.622 148 F HA 0.564 5.090 4.527 -0.001 0.000 0.318 148 F C -2.963 173.091 175.800 0.422 0.000 1.135 148 F CA -2.249 55.930 58.000 0.298 0.000 1.015 148 F CB 2.158 41.263 39.000 0.175 0.000 1.275 148 F HN 0.471 nan 8.300 nan 0.000 0.457 149 P HA 0.291 nan 4.420 nan 0.000 0.306 149 P C -0.766 176.379 177.300 -0.259 0.000 1.309 149 P CA -0.141 62.328 63.100 -1.053 0.000 0.759 149 P CB 1.197 32.337 31.700 -0.934 0.000 1.314 150 E N -0.589 119.274 120.200 -0.562 0.000 2.901 150 E HA 0.207 4.557 4.350 -0.000 0.000 0.284 150 E C -0.209 176.355 176.600 -0.059 0.000 1.473 150 E CA 0.248 56.381 56.400 -0.445 0.000 1.292 150 E CB -0.604 28.715 29.700 -0.635 0.000 1.013 150 E HN 0.353 nan 8.360 nan 0.000 0.654 151 S N -1.474 114.200 115.700 -0.042 0.000 3.715 151 S HA -0.031 4.439 4.470 -0.000 0.000 0.677 151 S C -1.110 173.495 174.600 0.008 0.000 0.537 151 S CA -0.071 58.108 58.200 -0.035 0.000 1.443 151 S CB -0.797 62.362 63.200 -0.068 0.000 0.888 151 S HN 0.357 nan 8.310 nan 0.000 1.014 152 V N 3.376 123.243 119.914 -0.078 0.000 3.012 152 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 152 V C -0.092 175.921 176.094 -0.136 0.000 1.166 152 V CA -0.591 61.605 62.300 -0.173 0.000 0.974 152 V CB 2.853 34.349 31.823 -0.545 0.000 1.040 152 V HN 0.746 nan 8.190 nan 0.000 0.428 153 T N 3.143 117.619 114.554 -0.129 0.000 2.848 153 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 153 T C -0.566 174.055 174.700 -0.132 0.000 0.995 153 T CA -0.392 61.646 62.100 -0.103 0.000 0.970 153 T CB 1.797 70.617 68.868 -0.079 0.000 0.976 153 T HN 0.392 nan 8.240 nan 0.000 0.441 163 S N -0.371 115.340 115.700 0.018 0.000 3.380 163 S HA -0.174 4.296 4.470 -0.000 0.000 0.300 163 S C 1.222 175.827 174.600 0.008 0.000 1.255 163 S CA 1.956 60.154 58.200 -0.002 0.000 0.963 163 S CB -1.239 61.961 63.200 0.002 0.000 1.106 163 S HN 1.228 nan 8.310 nan 0.000 0.629 164 G N -0.628 108.192 108.800 0.034 0.000 2.159 164 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.227 164 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.227 164 G C 0.669 175.598 174.900 0.049 0.000 0.986 164 G CA 0.742 45.868 45.100 0.043 0.000 0.651 164 G HN 1.497 nan 8.290 nan 0.000 0.523 165 S N -0.802 114.930 115.700 0.054 0.000 2.496 165 S HA 0.373 4.843 4.470 -0.000 0.000 0.224 165 S C 0.963 175.588 174.600 0.043 0.000 0.996 165 S CA 0.201 58.425 58.200 0.041 0.000 0.927 165 S CB 0.286 63.507 63.200 0.035 0.000 0.774 165 S HN 0.462 nan 8.310 nan 0.000 0.524 166 L N 2.950 124.217 121.223 0.073 0.000 2.272 166 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 166 L C 0.705 177.593 176.870 0.031 0.000 1.045 166 L CA -0.355 54.511 54.840 0.043 0.000 0.842 166 L CB 1.275 43.369 42.059 0.059 0.000 1.224 166 L HN 0.373 nan 8.230 nan 0.000 0.430 167 S N -1.900 113.793 115.700 -0.012 0.000 2.593 167 S HA -0.069 4.400 4.470 -0.000 0.000 0.235 167 S C 1.804 176.358 174.600 -0.077 0.000 1.059 167 S CA 0.286 58.470 58.200 -0.027 0.000 0.953 167 S CB 0.306 63.500 63.200 -0.009 0.000 0.897 167 S HN 0.596 nan 8.310 nan 0.000 0.507 168 S N 2.874 118.527 115.700 -0.080 0.000 2.380 168 S HA -0.104 4.365 4.470 -0.000 0.000 0.229 168 S C 1.173 175.684 174.600 -0.148 0.000 1.043 168 S CA 1.211 59.355 58.200 -0.094 0.000 1.038 168 S CB -0.916 62.239 63.200 -0.076 0.000 0.872 168 S HN 0.934 nan 8.310 nan 0.000 0.456 172 H N 1.926 120.870 119.070 -0.211 0.000 2.541 172 H HA 0.614 5.170 4.556 -0.001 0.000 0.316 172 H C -0.110 174.875 175.328 -0.572 0.000 1.043 172 H CA -0.362 55.431 56.048 -0.425 0.000 1.232 172 H CB 1.625 31.059 29.762 -0.546 0.000 1.406 172 H HN 0.577 nan 8.280 nan 0.000 0.469 173 T N 4.664 119.020 114.554 -0.329 0.000 2.767 173 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 173 T C -0.375 174.124 174.700 -0.336 0.000 0.973 173 T CA -0.583 61.393 62.100 -0.206 0.000 0.996 173 T CB 0.224 69.070 68.868 -0.037 0.000 0.927 173 T HN 0.247 nan 8.240 nan 0.000 0.456 174 F N 3.522 123.534 119.950 0.103 0.000 2.408 174 F HA 0.419 4.946 4.527 -0.001 0.000 0.344 174 F C -1.849 174.000 175.800 0.081 0.000 1.112 174 F CA -2.739 55.309 58.000 0.080 0.000 1.096 174 F CB 0.299 39.345 39.000 0.076 0.000 1.129 174 F HN 0.337 nan 8.300 nan 0.000 0.486 175 P HA 0.038 nan 4.420 nan 0.000 0.266 175 P C -0.824 176.589 177.300 0.187 0.000 1.186 175 P CA -0.140 63.054 63.100 0.156 0.000 0.767 175 P CB 0.462 32.238 31.700 0.126 0.000 0.820 176 A N 3.746 126.673 122.820 0.178 0.000 2.404 176 A HA 0.336 4.656 4.320 -0.000 0.000 0.273 176 A C -0.065 177.672 177.584 0.256 0.000 1.144 176 A CA -0.208 51.971 52.037 0.237 0.000 0.806 176 A CB -0.544 18.588 19.000 0.221 0.000 1.080 176 A HN 0.492 nan 8.150 nan 0.000 0.509 177 L N 2.060 123.409 121.223 0.209 0.000 2.344 177 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 177 L C -0.381 176.518 176.870 0.048 0.000 1.035 177 L CA -1.000 53.917 54.840 0.129 0.000 0.807 177 L CB 1.570 43.673 42.059 0.072 0.000 1.237 177 L HN 0.624 nan 8.230 nan 0.000 0.442 178 L N 3.081 124.265 121.223 -0.065 0.000 2.288 178 L HA 0.247 4.587 4.340 -0.000 0.000 0.283 178 L C -0.119 176.647 176.870 -0.174 0.000 1.072 178 L CA 0.365 55.037 54.840 -0.280 0.000 0.862 178 L CB 0.574 42.456 42.059 -0.296 0.000 1.245 178 L HN 0.542 nan 8.230 nan 0.000 0.432 179 Q N 3.937 123.643 119.800 -0.157 0.000 2.368 179 Q HA 0.520 4.860 4.340 -0.000 0.000 0.256 179 Q C -0.247 175.689 176.000 -0.106 0.000 0.980 179 Q CA -0.220 55.527 55.803 -0.095 0.000 0.887 179 Q CB 0.717 29.426 28.738 -0.048 0.000 1.221 179 Q HN 0.857 nan 8.270 nan 0.000 0.458 184 L N 0.400 121.483 121.223 -0.235 0.000 2.434 184 L HA 0.595 4.934 4.340 -0.000 0.000 0.260 184 L C -0.655 176.004 176.870 -0.351 0.000 0.983 184 L CA -1.432 53.289 54.840 -0.199 0.000 0.820 184 L CB 1.783 43.794 42.059 -0.080 0.000 1.361 184 L HN 0.001 nan 8.230 nan 0.000 0.410 185 Y N 0.154 120.256 120.300 -0.330 0.000 2.314 185 Y HA 0.507 5.056 4.550 -0.001 0.000 0.334 185 Y C 0.523 176.148 175.900 -0.458 0.000 1.266 185 Y CA 0.097 57.870 58.100 -0.544 0.000 1.391 185 Y CB 1.415 39.200 38.460 -1.126 0.000 1.306 185 Y HN 0.424 nan 8.280 nan 0.000 0.558 186 T N 3.436 117.995 114.554 0.008 0.000 2.923 186 T HA 0.691 5.041 4.350 -0.000 0.000 0.311 186 T C -1.039 173.821 174.700 0.267 0.000 1.183 186 T CA -0.926 61.277 62.100 0.173 0.000 1.020 186 T CB 1.514 70.444 68.868 0.103 0.000 1.165 186 T HN 0.612 nan 8.240 nan 0.000 0.482 187 M N -0.265 119.512 119.600 0.295 0.000 2.694 187 M HA 0.803 5.282 4.480 -0.000 0.000 0.276 187 M C -1.779 174.655 176.300 0.224 0.000 1.167 187 M CA -0.671 54.785 55.300 0.260 0.000 0.849 187 M CB 1.854 34.627 32.600 0.288 0.000 1.705 187 M HN 0.403 nan 8.290 nan 0.000 0.504 188 S N 0.526 116.387 115.700 0.268 0.000 2.599 188 S HA 0.886 5.356 4.470 -0.000 0.000 0.287 188 S C -1.349 173.524 174.600 0.455 0.000 1.105 188 S CA -0.812 57.561 58.200 0.289 0.000 0.899 188 S CB 2.087 65.412 63.200 0.207 0.000 1.100 188 S HN 0.808 nan 8.310 nan 0.000 0.482 189 S N 1.017 116.972 115.700 0.425 0.000 2.548 189 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 189 S C -0.952 173.945 174.600 0.496 0.000 1.098 189 S CA -0.518 57.952 58.200 0.450 0.000 0.930 189 S CB 1.210 64.666 63.200 0.426 0.000 1.070 189 S HN 0.931 nan 8.310 nan 0.000 0.480 190 S N 2.047 117.956 115.700 0.349 0.000 2.568 190 S HA 0.879 5.349 4.470 -0.000 0.000 0.293 190 S C -1.171 173.262 174.600 -0.278 0.000 1.089 190 S CA -0.712 57.565 58.200 0.128 0.000 0.945 190 S CB 1.568 64.927 63.200 0.265 0.000 1.077 190 S HN 1.013 nan 8.310 nan 0.000 0.485 191 V N 1.300 120.871 119.914 -0.571 0.000 2.888 191 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 191 V C -1.268 174.525 176.094 -0.501 0.000 1.114 191 V CA -0.199 61.645 62.300 -0.760 0.000 0.940 191 V CB 2.458 33.414 31.823 -1.444 0.000 1.021 191 V HN 1.158 nan 8.190 nan 0.000 0.426 192 T N 5.740 120.072 114.554 -0.369 0.000 2.791 192 T HA 0.632 4.981 4.350 -0.000 0.000 0.288 192 T C -0.408 174.171 174.700 -0.202 0.000 0.999 192 T CA -0.321 61.634 62.100 -0.242 0.000 0.952 192 T CB 1.224 69.997 68.868 -0.158 0.000 0.938 192 T HN 0.967 nan 8.240 nan 0.000 0.444 193 V N 1.425 121.238 119.914 -0.168 0.000 3.103 193 V HA 0.847 4.966 4.120 -0.000 0.000 0.318 193 V C -2.707 173.365 176.094 -0.036 0.000 1.114 193 V CA -3.198 59.045 62.300 -0.095 0.000 1.020 193 V CB 1.550 33.332 31.823 -0.070 0.000 1.085 193 V HN 0.506 nan 8.190 nan 0.000 0.446 194 P HA 0.238 nan 4.420 nan 0.000 0.274 194 P C 0.549 177.883 177.300 0.056 0.000 1.231 194 P CA 0.030 63.141 63.100 0.017 0.000 0.790 194 P CB 1.301 33.010 31.700 0.015 0.000 0.951 195 S N 0.863 116.598 115.700 0.058 0.000 2.359 195 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 195 S C 1.263 175.921 174.600 0.097 0.000 1.035 195 S CA 1.318 59.574 58.200 0.093 0.000 1.018 195 S CB -0.730 62.512 63.200 0.069 0.000 0.876 195 S HN 0.755 nan 8.310 nan 0.000 0.448 199 W N 3.396 124.695 121.300 -0.001 0.000 2.957 199 W HA 0.701 5.360 4.660 -0.001 0.000 0.336 199 W C -2.910 173.613 176.519 0.007 0.000 1.087 199 W CA -1.739 55.610 57.345 0.006 0.000 1.235 199 W CB 2.113 31.575 29.460 0.003 0.000 1.399 199 W HN -0.076 nan 8.180 nan 0.000 0.480 203 Q N 2.232 122.028 119.800 -0.006 0.000 2.353 203 Q HA 0.575 4.915 4.340 -0.000 0.000 0.268 203 Q C -1.083 175.011 176.000 0.156 0.000 1.045 203 Q CA -0.450 55.391 55.803 0.064 0.000 0.811 203 Q CB 2.074 30.870 28.738 0.097 0.000 1.305 203 Q HN 0.465 nan 8.270 nan 0.000 0.447 204 T N -1.323 113.324 114.554 0.155 0.000 2.889 204 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 204 T C 0.261 175.129 174.700 0.281 0.000 0.995 204 T CA -0.815 61.447 62.100 0.270 0.000 1.092 204 T CB 0.998 69.978 68.868 0.187 0.000 0.954 204 T HN 0.413 nan 8.240 nan 0.000 0.506 205 V N -0.067 120.057 119.914 0.349 0.000 2.769 205 V HA 0.963 5.083 4.120 -0.000 0.000 0.312 205 V C -0.034 176.237 176.094 0.294 0.000 1.058 205 V CA -0.276 62.194 62.300 0.283 0.000 0.952 205 V CB 1.423 33.380 31.823 0.224 0.000 1.019 205 V HN 1.342 nan 8.190 nan 0.000 0.445 209 S N 1.659 117.076 115.700 -0.472 0.000 2.456 209 S HA 0.771 5.241 4.470 -0.000 0.000 0.316 209 S C -0.321 174.114 174.600 -0.275 0.000 1.089 209 S CA -0.493 57.539 58.200 -0.281 0.000 1.101 209 S CB 1.470 64.556 63.200 -0.190 0.000 0.995 209 S HN 0.914 nan 8.310 nan 0.000 0.468 210 V N 2.624 122.405 119.914 -0.221 0.000 2.448 210 V HA 0.792 4.912 4.120 -0.000 0.000 0.295 210 V C -0.107 175.897 176.094 -0.149 0.000 1.025 210 V CA -0.758 61.419 62.300 -0.204 0.000 0.859 210 V CB 1.414 33.104 31.823 -0.221 0.000 0.988 210 V HN 0.935 nan 8.190 nan 0.000 0.431 211 A N 3.404 126.146 122.820 -0.130 0.000 2.311 211 A HA 0.610 4.930 4.320 -0.000 0.000 0.306 211 A C -0.638 176.918 177.584 -0.047 0.000 1.189 211 A CA -0.472 51.515 52.037 -0.082 0.000 0.791 211 A CB 0.433 19.386 19.000 -0.079 0.000 1.172 211 A HN 0.979 nan 8.150 nan 0.000 0.481 212 H N 4.694 123.677 119.070 -0.146 0.000 2.595 212 H HA 0.320 4.876 4.556 -0.000 0.000 0.313 212 H C -2.321 172.958 175.328 -0.083 0.000 1.023 212 H CA -2.038 53.926 56.048 -0.140 0.000 1.218 212 H CB 1.945 31.631 29.762 -0.127 0.000 1.403 212 H HN 0.362 nan 8.280 nan 0.000 0.477 213 P HA 0.007 nan 4.420 nan 0.000 0.221 213 P C 1.308 178.437 177.300 -0.286 0.000 1.155 213 P CA 1.112 64.084 63.100 -0.214 0.000 0.812 213 P CB 0.315 31.925 31.700 -0.150 0.000 0.801 214 A N 0.300 122.815 122.820 -0.509 0.000 1.884 214 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 214 A C 1.334 178.780 177.584 -0.229 0.000 1.197 214 A CA 2.004 53.813 52.037 -0.381 0.000 0.637 214 A CB -1.599 17.120 19.000 -0.468 0.000 0.827 214 A HN 0.367 nan 8.150 nan 0.000 0.450 215 S N -0.591 114.961 115.700 -0.247 0.000 2.554 215 S HA 0.490 4.960 4.470 -0.000 0.000 0.278 215 S C -0.068 174.498 174.600 -0.056 0.000 1.242 215 S CA -0.265 57.926 58.200 -0.015 0.000 1.051 215 S CB 1.581 64.878 63.200 0.161 0.000 0.986 215 S HN 0.197 nan 8.310 nan 0.000 0.502 216 S N 2.899 118.582 115.700 -0.027 0.000 4.139 216 S HA 0.252 4.721 4.470 -0.000 0.000 0.215 216 S C -0.111 174.481 174.600 -0.012 0.000 1.390 216 S CA -0.494 57.685 58.200 -0.035 0.000 0.885 216 S CB -0.727 62.456 63.200 -0.027 0.000 1.560 216 S HN 0.778 nan 8.310 nan 0.000 0.449 217 T N 2.532 117.087 114.554 0.001 0.000 2.859 217 T HA 0.588 4.937 4.350 -0.000 0.000 0.281 217 T C -0.085 174.607 174.700 -0.013 0.000 1.005 217 T CA -0.614 61.493 62.100 0.012 0.000 1.025 217 T CB 1.588 70.490 68.868 0.056 0.000 0.977 217 T HN 0.252 nan 8.240 nan 0.000 0.458 218 T N 2.015 116.552 114.554 -0.028 0.000 3.293 218 T HA 0.545 4.895 4.350 -0.000 0.000 0.320 218 T C -0.654 174.013 174.700 -0.054 0.000 0.995 218 T CA -0.804 61.267 62.100 -0.048 0.000 1.041 218 T CB 0.933 69.774 68.868 -0.044 0.000 1.058 218 T HN 0.661 nan 8.240 nan 0.000 0.453 219 V N -0.098 119.770 119.914 -0.077 0.000 2.709 219 V HA 0.810 4.929 4.120 -0.000 0.000 0.308 219 V C -1.204 174.828 176.094 -0.102 0.000 1.062 219 V CA -0.961 61.292 62.300 -0.079 0.000 0.901 219 V CB 2.290 34.062 31.823 -0.087 0.000 1.003 219 V HN 0.693 nan 8.190 nan 0.000 0.425 220 D N 2.547 122.897 120.400 -0.084 0.000 2.272 220 D HA 0.686 5.325 4.640 -0.000 0.000 0.247 220 D C -0.815 175.439 176.300 -0.078 0.000 0.990 220 D CA -0.500 53.442 54.000 -0.096 0.000 0.931 220 D CB 2.590 43.350 40.800 -0.065 0.000 1.195 220 D HN 0.659 nan 8.370 nan 0.000 0.477 221 K N 0.778 121.126 120.400 -0.086 0.000 2.601 221 K HA 0.212 4.532 4.320 -0.000 0.000 0.249 221 K C -0.992 175.612 176.600 0.006 0.000 0.966 221 K CA -0.580 55.685 56.287 -0.038 0.000 0.827 221 K CB 1.434 33.903 32.500 -0.052 0.000 1.178 221 K HN 0.149 nan 8.250 nan 0.000 0.437 222 K N 4.459 124.891 120.400 0.053 0.000 2.298 222 K HA 0.313 4.633 4.320 -0.000 0.000 0.280 222 K C -0.438 176.263 176.600 0.167 0.000 1.032 222 K CA -0.384 55.968 56.287 0.108 0.000 0.958 222 K CB 0.579 33.139 32.500 0.100 0.000 0.978 222 K HN 0.578 nan 8.250 nan 0.000 0.472 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.229 63.100 0.216 0.000 0.800 227 P CB 0.000 31.682 31.700 -0.030 0.000 0.726