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 2wzr_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTSAGEGADP VTTDASAHGG DTRTTRRAHT DVTFLLDRFT LVGKTNDNKL DATA SEQUENCE VLDLLSTKEK SLVGALLRAA TYYFSDLEVA CVGTNAWVGW TPNGSPVLTE DATA SEQUENCE VGDNPVVFSR RGTTRFALPY TAPHRVLATV YNGDCKYKPT XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXIPTTFN YGMIYTQAEV DVYLRMKRAE LYCPRPVLTH DATA SEQUENCE YDHNGRDRYK TTLVKPAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 T N 0.307 114.868 114.554 0.011 0.000 2.882 2 T HA 0.829 5.179 4.350 -0.000 0.000 0.287 2 T C 0.198 174.903 174.700 0.009 0.000 1.014 2 T CA -0.497 61.609 62.100 0.010 0.000 1.049 2 T CB 0.981 69.853 68.868 0.007 0.000 1.001 2 T HN 1.187 nan 8.240 nan 0.000 0.525 3 S N -0.731 114.974 115.700 0.008 0.000 2.615 3 S HA 0.641 5.111 4.470 -0.000 0.000 0.268 3 S C -0.795 173.809 174.600 0.007 0.000 1.146 3 S CA -0.956 57.249 58.200 0.008 0.000 0.818 3 S CB 0.961 64.166 63.200 0.009 0.000 1.111 3 S HN 1.330 nan 8.310 nan 0.000 0.465 4 A N 0.751 123.575 122.820 0.006 0.000 2.923 4 A HA 0.646 4.966 4.320 -0.000 0.000 0.306 4 A C 1.338 178.925 177.584 0.006 0.000 1.542 4 A CA -0.186 51.855 52.037 0.006 0.000 1.225 4 A CB -1.247 17.756 19.000 0.005 0.000 1.147 4 A HN 1.406 nan 8.150 nan 0.000 0.542 5 G N 0.959 109.763 108.800 0.007 0.000 2.479 5 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 5 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 5 G C 1.043 175.947 174.900 0.007 0.000 1.115 5 G CA 1.096 46.201 45.100 0.007 0.000 0.757 5 G HN 0.688 nan 8.290 nan 0.000 0.560 6 E N 0.283 120.487 120.200 0.006 0.000 2.171 6 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 6 E C 2.620 179.224 176.600 0.007 0.000 0.997 6 E CA 1.064 57.467 56.400 0.006 0.000 0.810 6 E CB -0.535 29.168 29.700 0.006 0.000 0.738 6 E HN 0.355 nan 8.360 nan 0.000 0.467 7 G N -0.446 108.358 108.800 0.007 0.000 2.598 7 G HA2 0.040 4.000 3.960 -0.000 0.000 0.215 7 G HA3 0.040 4.000 3.960 -0.000 0.000 0.215 7 G C 0.982 175.887 174.900 0.008 0.000 1.131 7 G CA 0.459 45.563 45.100 0.007 0.000 0.785 7 G HN 0.396 nan 8.290 nan 0.000 0.539 8 A N -0.342 122.483 122.820 0.008 0.000 3.153 8 A HA -0.188 4.132 4.320 -0.000 0.000 0.265 8 A C 0.435 178.025 177.584 0.009 0.000 1.212 8 A CA 1.021 53.063 52.037 0.008 0.000 1.018 8 A CB -2.051 16.955 19.000 0.009 0.000 1.130 8 A HN 0.386 nan 8.150 nan 0.000 0.873 9 D N 1.056 121.461 120.400 0.009 0.000 2.425 9 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 9 D C -1.773 174.532 176.300 0.009 0.000 1.147 9 D CA -0.200 53.805 54.000 0.009 0.000 0.879 9 D CB 0.353 41.158 40.800 0.008 0.000 1.179 9 D HN 0.357 nan 8.370 nan 0.000 0.456 10 P HA 0.048 nan 4.420 nan 0.000 0.267 10 P C -0.694 176.611 177.300 0.009 0.000 1.200 10 P CA -0.173 62.933 63.100 0.009 0.000 0.772 10 P CB 0.669 32.374 31.700 0.009 0.000 0.855 11 V N 2.543 122.463 119.914 0.009 0.000 2.524 11 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 11 V C -0.491 175.609 176.094 0.011 0.000 1.035 11 V CA -0.401 61.906 62.300 0.010 0.000 0.867 11 V CB 2.106 33.935 31.823 0.011 0.000 1.004 11 V HN 0.667 nan 8.190 nan 0.000 0.426 12 T N 1.139 115.699 114.554 0.011 0.000 2.881 12 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 12 T C -0.212 174.496 174.700 0.013 0.000 0.990 12 T CA -0.735 61.371 62.100 0.011 0.000 0.976 12 T CB 1.665 70.539 68.868 0.009 0.000 0.970 12 T HN 0.760 nan 8.240 nan 0.000 0.438 13 T N 0.109 114.673 114.554 0.017 0.000 2.912 13 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 13 T C -0.609 174.105 174.700 0.024 0.000 1.030 13 T CA -0.895 61.218 62.100 0.023 0.000 1.020 13 T CB 1.761 70.648 68.868 0.031 0.000 1.056 13 T HN 0.377 nan 8.240 nan 0.000 0.480 14 D N 0.421 120.839 120.400 0.029 0.000 2.453 14 D HA 0.514 5.154 4.640 -0.000 0.000 0.282 14 D C 1.016 177.345 176.300 0.048 0.000 1.222 14 D CA -0.500 53.518 54.000 0.030 0.000 1.079 14 D CB 0.643 41.462 40.800 0.030 0.000 1.128 14 D HN 0.724 nan 8.370 nan 0.000 0.568 15 A N -0.435 122.416 122.820 0.051 0.000 2.431 15 A HA 0.055 4.375 4.320 -0.000 0.000 0.239 15 A C 1.708 179.360 177.584 0.114 0.000 1.230 15 A CA 0.263 52.347 52.037 0.079 0.000 0.928 15 A CB -0.247 18.775 19.000 0.037 0.000 1.006 15 A HN 0.369 nan 8.150 nan 0.000 0.520 16 S N 0.588 116.331 115.700 0.072 0.000 2.400 16 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 16 S C 1.979 176.602 174.600 0.038 0.000 1.025 16 S CA 1.218 59.447 58.200 0.048 0.000 0.993 16 S CB -0.584 62.633 63.200 0.027 0.000 0.808 16 S HN 0.879 nan 8.310 nan 0.000 0.478 17 A N 1.618 124.469 122.820 0.052 0.000 1.978 17 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 17 A C 1.735 179.199 177.584 -0.200 0.000 1.170 17 A CA 1.635 53.639 52.037 -0.055 0.000 0.636 17 A CB -0.784 18.187 19.000 -0.047 0.000 0.810 17 A HN 0.706 nan 8.150 nan 0.000 0.448 18 H N -2.035 117.035 119.070 0.001 0.000 2.549 18 H HA 0.395 4.951 4.556 -0.000 0.000 0.279 18 H C 1.354 176.683 175.328 0.001 0.000 1.018 18 H CA 0.473 56.521 56.048 0.001 0.000 1.175 18 H CB 0.431 30.193 29.762 0.001 0.000 1.485 18 H HN 0.584 nan 8.280 nan 0.000 0.543 19 G N -0.269 108.572 108.800 0.068 0.000 2.144 19 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 19 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 19 G C 0.684 175.611 174.900 0.045 0.000 0.988 19 G CA -0.115 45.010 45.100 0.043 0.000 0.659 19 G HN 0.727 nan 8.290 nan 0.000 0.522 20 G N -1.058 107.777 108.800 0.058 0.000 2.522 20 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 20 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 20 G C -0.303 174.613 174.900 0.027 0.000 1.210 20 G CA 0.246 45.370 45.100 0.040 0.000 0.960 20 G HN 0.128 nan 8.290 nan 0.000 0.497 21 D N -1.440 118.971 120.400 0.018 0.000 2.511 21 D HA 0.622 5.262 4.640 -0.000 0.000 0.283 21 D C 0.158 176.464 176.300 0.010 0.000 1.198 21 D CA 0.272 54.279 54.000 0.012 0.000 1.097 21 D CB 1.390 42.194 40.800 0.007 0.000 1.160 21 D HN 0.472 nan 8.370 nan 0.000 0.589 22 T N -1.853 112.704 114.554 0.005 0.000 3.105 22 T HA 0.560 4.910 4.350 -0.000 0.000 0.321 22 T C -0.386 174.313 174.700 -0.001 0.000 1.135 22 T CA -1.078 61.023 62.100 0.003 0.000 1.053 22 T CB 1.541 70.410 68.868 0.002 0.000 1.133 22 T HN 0.434 nan 8.240 nan 0.000 0.463 23 R N 0.874 121.372 120.500 -0.004 0.000 2.528 23 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 23 R C -0.517 175.776 176.300 -0.011 0.000 1.056 23 R CA -0.735 55.361 56.100 -0.007 0.000 1.117 23 R CB -0.004 30.292 30.300 -0.008 0.000 1.085 23 R HN 0.495 nan 8.270 nan 0.000 0.530 24 T N 2.152 116.698 114.554 -0.014 0.000 2.814 24 T HA 0.148 4.498 4.350 -0.000 0.000 0.297 24 T C -0.041 174.645 174.700 -0.024 0.000 0.956 24 T CA -0.179 61.910 62.100 -0.018 0.000 1.123 24 T CB 0.577 69.433 68.868 -0.020 0.000 0.902 24 T HN 0.718 nan 8.240 nan 0.000 0.528 25 T N 1.856 116.394 114.554 -0.026 0.000 2.855 25 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 25 T C -0.291 174.382 174.700 -0.045 0.000 1.007 25 T CA -1.239 60.842 62.100 -0.032 0.000 1.009 25 T CB 1.285 70.138 68.868 -0.024 0.000 0.983 25 T HN 0.489 nan 8.240 nan 0.000 0.455 26 R N 1.914 122.377 120.500 -0.063 0.000 2.407 26 R HA 0.321 4.661 4.340 -0.000 0.000 0.298 26 R C 0.463 176.698 176.300 -0.108 0.000 1.166 26 R CA -0.732 55.315 56.100 -0.090 0.000 1.006 26 R CB 1.160 31.395 30.300 -0.108 0.000 1.145 26 R HN 0.550 nan 8.270 nan 0.000 0.538 27 R N 1.766 122.216 120.500 -0.082 0.000 2.788 27 R HA 0.117 4.457 4.340 -0.000 0.000 0.264 27 R C 0.985 177.233 176.300 -0.086 0.000 1.267 27 R CA 0.066 56.127 56.100 -0.065 0.000 1.213 27 R CB 0.370 30.653 30.300 -0.029 0.000 1.256 27 R HN 0.512 nan 8.270 nan 0.000 0.556 28 A N 0.764 123.480 122.820 -0.173 0.000 1.978 28 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 28 A C 1.291 178.762 177.584 -0.188 0.000 1.170 28 A CA 1.244 53.135 52.037 -0.243 0.000 0.636 28 A CB -0.382 18.399 19.000 -0.365 0.000 0.810 28 A HN 0.329 nan 8.150 nan 0.000 0.448 29 H N -0.053 118.920 119.070 -0.162 0.000 2.555 29 H HA 0.029 4.585 4.556 -0.000 0.000 0.269 29 H C 1.634 177.021 175.328 0.098 0.000 0.988 29 H CA 1.446 57.488 56.048 -0.010 0.000 1.178 29 H CB -0.295 29.495 29.762 0.047 0.000 1.373 29 H HN 0.640 nan 8.280 nan 0.000 0.588 30 T N -2.735 111.911 114.554 0.154 0.000 3.134 30 T HA 0.053 4.403 4.350 -0.000 0.000 0.260 30 T C 0.355 175.116 174.700 0.102 0.000 1.027 30 T CA -0.489 61.682 62.100 0.119 0.000 0.913 30 T CB -0.033 68.879 68.868 0.073 0.000 1.046 30 T HN 0.058 nan 8.240 nan 0.000 0.553 31 D N 0.981 121.454 120.400 0.122 0.000 2.371 31 D HA 0.223 4.863 4.640 -0.000 0.000 0.256 31 D C 1.356 177.748 176.300 0.152 0.000 1.193 31 D CA -0.279 53.785 54.000 0.106 0.000 0.881 31 D CB 1.153 41.998 40.800 0.075 0.000 1.143 31 D HN -0.120 nan 8.370 nan 0.000 0.473 32 V N 3.525 123.488 119.914 0.083 0.000 2.282 32 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 32 V C 2.282 178.411 176.094 0.058 0.000 1.057 32 V CA 2.401 64.735 62.300 0.056 0.000 1.032 32 V CB -0.716 31.118 31.823 0.018 0.000 0.645 32 V HN 0.754 nan 8.190 nan 0.000 0.447 33 T N -0.082 114.515 114.554 0.072 0.000 2.708 33 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 33 T C 1.635 176.386 174.700 0.084 0.000 1.037 33 T CA 2.104 64.242 62.100 0.064 0.000 1.146 33 T CB -0.463 68.447 68.868 0.070 0.000 0.865 33 T HN 0.540 nan 8.240 nan 0.000 0.435 34 F N 1.540 121.481 119.950 -0.015 0.000 2.102 34 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 34 F C 1.936 177.716 175.800 -0.034 0.000 1.105 34 F CA 0.904 58.895 58.000 -0.015 0.000 1.239 34 F CB -0.360 38.649 39.000 0.015 0.000 0.991 34 F HN -0.039 nan 8.300 nan 0.000 0.474 35 L N 0.814 122.011 121.223 -0.044 0.000 1.989 35 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 35 L C 2.202 178.937 176.870 -0.225 0.000 1.071 35 L CA 1.779 56.509 54.840 -0.182 0.000 0.749 35 L CB -1.312 40.753 42.059 0.009 0.000 0.890 35 L HN 0.274 nan 8.230 nan 0.000 0.431 36 L N -0.909 120.227 121.223 -0.144 0.000 2.552 36 L HA -0.042 4.298 4.340 -0.000 0.000 0.227 36 L C 0.481 177.231 176.870 -0.201 0.000 1.146 36 L CA 0.080 54.827 54.840 -0.154 0.000 0.858 36 L CB -0.325 41.666 42.059 -0.113 0.000 0.969 36 L HN 0.172 nan 8.230 nan 0.000 0.451 37 D N 2.352 122.613 120.400 -0.231 0.000 2.713 37 D HA 0.099 4.739 4.640 -0.000 0.000 0.229 37 D C 0.050 176.162 176.300 -0.313 0.000 1.136 37 D CA 0.011 53.861 54.000 -0.251 0.000 1.010 37 D CB 0.042 40.732 40.800 -0.182 0.000 1.084 37 D HN 0.262 nan 8.370 nan 0.000 0.495 38 R N 0.074 120.385 120.500 -0.316 0.000 2.716 38 R HA 0.326 4.666 4.340 -0.000 0.000 0.271 38 R C -1.152 174.991 176.300 -0.263 0.000 1.028 38 R CA -0.811 55.118 56.100 -0.285 0.000 0.883 38 R CB 0.067 30.239 30.300 -0.214 0.000 1.250 38 R HN -0.155 nan 8.270 nan 0.000 0.465 39 F N 0.740 120.641 119.950 -0.082 0.000 2.427 39 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 39 F C 0.896 176.730 175.800 0.057 0.000 1.100 39 F CA 0.456 58.444 58.000 -0.020 0.000 1.191 39 F CB 1.786 40.755 39.000 -0.051 0.000 1.128 39 F HN 0.494 nan 8.300 nan 0.000 0.533 40 T N 5.137 119.864 114.554 0.288 0.000 2.841 40 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 40 T C -1.228 173.512 174.700 0.067 0.000 1.000 40 T CA -0.752 61.435 62.100 0.145 0.000 0.977 40 T CB 0.696 69.572 68.868 0.013 0.000 0.979 40 T HN 0.429 nan 8.240 nan 0.000 0.446 41 L N 7.172 128.315 121.223 -0.133 0.000 2.315 41 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 41 L C 1.091 177.782 176.870 -0.299 0.000 1.089 41 L CA 0.260 54.772 54.840 -0.547 0.000 0.833 41 L CB 0.758 42.453 42.059 -0.606 0.000 1.170 41 L HN 0.590 nan 8.230 nan 0.000 0.442 42 V N 2.736 122.485 119.914 -0.275 0.000 3.590 42 V HA 0.777 4.897 4.120 -0.000 0.000 0.265 42 V C 0.854 176.855 176.094 -0.155 0.000 1.239 42 V CA 0.707 62.908 62.300 -0.164 0.000 1.117 42 V CB -0.743 31.015 31.823 -0.109 0.000 0.818 42 V HN 1.140 nan 8.190 nan 0.000 0.451 43 G N 0.128 108.806 108.800 -0.203 0.000 2.293 43 G HA2 0.094 4.054 3.960 -0.000 0.000 0.282 43 G HA3 0.094 4.054 3.960 -0.000 0.000 0.282 43 G C -1.131 173.686 174.900 -0.138 0.000 1.299 43 G CA -0.543 44.465 45.100 -0.152 0.000 1.018 43 G HN 0.363 nan 8.290 nan 0.000 0.478 44 K N 0.143 120.486 120.400 -0.095 0.000 2.139 44 K HA 0.674 4.994 4.320 -0.000 0.000 0.243 44 K C 0.652 177.217 176.600 -0.059 0.000 0.983 44 K CA -0.144 56.097 56.287 -0.076 0.000 0.890 44 K CB 1.446 33.907 32.500 -0.064 0.000 1.090 44 K HN 0.837 nan 8.250 nan 0.000 0.445 45 T N -1.545 112.979 114.554 -0.050 0.000 2.788 45 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 45 T C 0.652 175.326 174.700 -0.043 0.000 1.007 45 T CA -0.531 61.544 62.100 -0.042 0.000 1.005 45 T CB 0.904 69.748 68.868 -0.039 0.000 1.012 45 T HN 0.438 nan 8.240 nan 0.000 0.530 46 N N 0.121 118.796 118.700 -0.041 0.000 2.107 46 N HA 0.048 4.787 4.740 -0.000 0.000 0.230 46 N C -0.132 175.360 175.510 -0.030 0.000 1.139 46 N CA -0.089 52.940 53.050 -0.035 0.000 1.110 46 N CB 0.206 38.672 38.487 -0.034 0.000 1.474 46 N HN 0.618 nan 8.380 nan 0.000 0.525 47 D N 2.390 122.775 120.400 -0.025 0.000 3.032 47 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 47 D C -0.449 175.848 176.300 -0.006 0.000 1.196 47 D CA 0.120 54.114 54.000 -0.010 0.000 0.927 47 D CB -0.962 39.840 40.800 0.004 0.000 1.129 47 D HN 0.244 nan 8.370 nan 0.000 0.458 48 N N 0.838 119.524 118.700 -0.024 0.000 2.754 48 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 48 N C -0.463 175.039 175.510 -0.013 0.000 1.093 48 N CA 0.932 53.967 53.050 -0.026 0.000 0.699 48 N CB -0.926 37.549 38.487 -0.019 0.000 1.016 48 N HN 0.470 nan 8.380 nan 0.000 0.552 49 K N -0.380 119.984 120.400 -0.060 0.000 2.512 49 K HA 0.753 5.073 4.320 -0.000 0.000 0.263 49 K C -1.083 175.454 176.600 -0.105 0.000 0.966 49 K CA -0.795 55.399 56.287 -0.155 0.000 0.851 49 K CB 2.453 34.815 32.500 -0.230 0.000 1.395 49 K HN 0.005 nan 8.250 nan 0.000 0.440 50 L N 0.994 122.151 121.223 -0.111 0.000 2.751 50 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 50 L C -1.672 175.187 176.870 -0.018 0.000 0.927 50 L CA -0.582 54.232 54.840 -0.045 0.000 0.968 50 L CB 1.995 44.050 42.059 -0.008 0.000 1.432 50 L HN 0.408 nan 8.230 nan 0.000 0.439 51 V N 5.475 125.385 119.914 -0.007 0.000 2.555 51 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 51 V C 0.382 176.530 176.094 0.089 0.000 1.044 51 V CA -0.269 62.053 62.300 0.037 0.000 1.026 51 V CB 1.271 33.112 31.823 0.030 0.000 0.981 51 V HN 0.563 nan 8.190 nan 0.000 0.480 52 L N 5.082 126.403 121.223 0.162 0.000 2.385 52 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 52 L C -0.239 176.757 176.870 0.209 0.000 1.125 52 L CA 0.087 55.036 54.840 0.182 0.000 0.890 52 L CB 0.095 42.323 42.059 0.282 0.000 1.251 52 L HN 0.642 nan 8.230 nan 0.000 0.445 53 D N 3.071 123.554 120.400 0.139 0.000 2.549 53 D HA 0.226 4.866 4.640 -0.000 0.000 0.251 53 D C 0.683 177.041 176.300 0.097 0.000 1.153 53 D CA -0.510 53.591 54.000 0.168 0.000 0.861 53 D CB 1.610 42.487 40.800 0.129 0.000 1.207 53 D HN 0.274 nan 8.370 nan 0.000 0.543 54 L N 3.054 124.342 121.223 0.109 0.000 2.353 54 L HA -0.032 4.308 4.340 -0.000 0.000 0.220 54 L C 1.942 178.800 176.870 -0.019 0.000 1.133 54 L CA 0.551 55.377 54.840 -0.025 0.000 0.798 54 L CB -0.083 41.903 42.059 -0.123 0.000 0.922 54 L HN 0.519 nan 8.230 nan 0.000 0.445 55 L N -1.081 120.176 121.223 0.056 0.000 2.622 55 L HA -0.066 4.274 4.340 -0.000 0.000 0.233 55 L C 2.054 178.931 176.870 0.012 0.000 1.156 55 L CA 0.194 55.060 54.840 0.042 0.000 0.866 55 L CB -0.184 41.933 42.059 0.095 0.000 0.980 55 L HN 0.180 nan 8.230 nan 0.000 0.448 56 S N -1.190 114.511 115.700 0.001 0.000 2.527 56 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 56 S C 1.076 175.649 174.600 -0.045 0.000 0.985 56 S CA 0.278 58.467 58.200 -0.018 0.000 0.921 56 S CB -0.233 62.957 63.200 -0.017 0.000 0.772 56 S HN 0.581 nan 8.310 nan 0.000 0.529 57 T N 1.462 115.983 114.554 -0.055 0.000 2.940 57 T HA 0.228 4.578 4.350 -0.000 0.000 0.309 57 T C -0.208 174.451 174.700 -0.069 0.000 1.056 57 T CA -0.524 61.533 62.100 -0.072 0.000 1.137 57 T CB 0.179 68.996 68.868 -0.085 0.000 0.976 57 T HN -0.187 nan 8.240 nan 0.000 0.547 58 K N 2.591 122.945 120.400 -0.076 0.000 2.419 58 K HA 0.058 4.378 4.320 -0.000 0.000 0.282 58 K C 1.594 178.144 176.600 -0.083 0.000 1.056 58 K CA -0.020 56.219 56.287 -0.080 0.000 1.035 58 K CB 0.291 32.741 32.500 -0.083 0.000 0.921 58 K HN 0.858 nan 8.250 nan 0.000 0.472 59 E N 2.505 122.651 120.200 -0.090 0.000 2.463 59 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 59 E C 0.174 176.690 176.600 -0.139 0.000 1.045 59 E CA 1.208 57.551 56.400 -0.094 0.000 0.872 59 E CB 0.059 29.710 29.700 -0.082 0.000 0.797 59 E HN 0.397 nan 8.360 nan 0.000 0.538 60 K N 1.018 121.311 120.400 -0.179 0.000 2.374 60 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 60 K C 0.385 176.940 176.600 -0.075 0.000 1.040 60 K CA 0.151 56.305 56.287 -0.221 0.000 1.085 60 K CB 0.963 33.258 32.500 -0.341 0.000 0.873 60 K HN 0.138 nan 8.250 nan 0.000 0.539 61 S N 0.245 115.907 115.700 -0.063 0.000 2.614 61 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 61 S C 1.157 175.742 174.600 -0.025 0.000 1.303 61 S CA -0.744 57.433 58.200 -0.039 0.000 1.000 61 S CB 1.088 64.258 63.200 -0.049 0.000 0.935 61 S HN 0.095 nan 8.310 nan 0.000 0.551 62 L N 2.091 123.300 121.223 -0.024 0.000 1.989 62 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 62 L C 2.342 179.186 176.870 -0.043 0.000 1.071 62 L CA 1.807 56.631 54.840 -0.026 0.000 0.749 62 L CB -0.947 41.089 42.059 -0.038 0.000 0.890 62 L HN 0.706 nan 8.230 nan 0.000 0.431 63 V N -0.013 119.865 119.914 -0.060 0.000 2.307 63 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 63 V C 2.626 178.672 176.094 -0.079 0.000 1.045 63 V CA 1.709 63.961 62.300 -0.079 0.000 1.024 63 V CB -1.643 30.125 31.823 -0.093 0.000 0.651 63 V HN 0.630 nan 8.190 nan 0.000 0.449 64 G N -0.261 108.497 108.800 -0.070 0.000 2.446 64 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 64 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 64 G C 1.777 176.648 174.900 -0.048 0.000 1.168 64 G CA 1.209 46.267 45.100 -0.069 0.000 0.771 64 G HN 0.608 nan 8.290 nan 0.000 0.551 65 A N 0.621 123.425 122.820 -0.026 0.000 1.858 65 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 65 A C 2.465 180.046 177.584 -0.006 0.000 1.190 65 A CA 1.406 53.449 52.037 0.009 0.000 0.617 65 A CB -0.464 18.564 19.000 0.046 0.000 0.827 65 A HN 0.346 nan 8.150 nan 0.000 0.443 66 L N -1.007 120.203 121.223 -0.022 0.000 2.056 66 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 66 L C 2.587 179.434 176.870 -0.038 0.000 1.078 66 L CA 1.240 56.065 54.840 -0.025 0.000 0.749 66 L CB -0.684 41.357 42.059 -0.030 0.000 0.901 66 L HN 0.487 nan 8.230 nan 0.000 0.433 67 L N 0.355 121.535 121.223 -0.073 0.000 2.079 67 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 67 L C 2.507 179.339 176.870 -0.064 0.000 1.081 67 L CA 1.743 56.514 54.840 -0.115 0.000 0.752 67 L CB -0.491 41.447 42.059 -0.201 0.000 0.896 67 L HN 0.085 nan 8.230 nan 0.000 0.433 68 R N -0.602 119.875 120.500 -0.038 0.000 2.307 68 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 68 R C 1.798 178.099 176.300 0.003 0.000 1.000 68 R CA 0.556 56.651 56.100 -0.008 0.000 1.023 68 R CB -0.293 30.005 30.300 -0.003 0.000 0.908 68 R HN 0.476 nan 8.270 nan 0.000 0.473 69 A N 0.564 123.385 122.820 0.002 0.000 2.238 69 A HA 0.369 4.689 4.320 -0.000 0.000 0.208 69 A C 0.586 178.182 177.584 0.020 0.000 1.177 69 A CA 0.314 52.355 52.037 0.006 0.000 0.804 69 A CB 0.216 19.218 19.000 0.003 0.000 0.823 69 A HN 0.236 nan 8.150 nan 0.000 0.482 70 A N -1.936 120.906 122.820 0.036 0.000 2.435 70 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 70 A C 0.832 178.445 177.584 0.048 0.000 1.064 70 A CA 0.112 52.192 52.037 0.071 0.000 0.727 70 A CB 0.651 19.728 19.000 0.128 0.000 1.284 70 A HN 0.084 nan 8.150 nan 0.000 0.415 71 T N 0.404 114.946 114.554 -0.021 0.000 2.894 71 T HA 0.115 4.465 4.350 -0.000 0.000 0.258 71 T C -0.131 174.309 174.700 -0.433 0.000 1.043 71 T CA 1.686 63.612 62.100 -0.290 0.000 1.141 71 T CB -0.329 68.242 68.868 -0.494 0.000 0.873 71 T HN 0.551 nan 8.240 nan 0.000 0.449 72 Y N 0.402 120.838 120.300 0.227 0.000 2.536 72 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 72 Y C -0.527 175.604 175.900 0.385 0.000 1.000 72 Y CA -2.163 56.050 58.100 0.190 0.000 1.051 72 Y CB 1.396 39.883 38.460 0.046 0.000 1.259 72 Y HN 0.244 nan 8.280 nan 0.000 0.468 73 Y N -0.199 120.333 120.300 0.388 0.000 2.689 73 Y HA 0.790 5.340 4.550 -0.000 0.000 0.333 73 Y C -2.228 173.881 175.900 0.349 0.000 1.208 73 Y CA -2.403 55.915 58.100 0.364 0.000 1.055 73 Y CB 1.876 40.465 38.460 0.215 0.000 1.304 73 Y HN 0.564 nan 8.280 nan 0.000 0.455 74 F N 1.661 121.804 119.950 0.322 0.000 2.628 74 F HA 0.760 5.287 4.527 -0.000 0.000 0.309 74 F C -1.390 174.548 175.800 0.230 0.000 1.108 74 F CA 0.222 58.272 58.000 0.083 0.000 0.971 74 F CB 1.981 40.904 39.000 -0.128 0.000 1.279 74 F HN 1.217 nan 8.300 nan 0.000 0.441 75 S N 3.248 118.228 115.700 -1.201 0.000 2.611 75 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 75 S C -2.184 172.137 174.600 -0.466 0.000 1.131 75 S CA -1.098 56.679 58.200 -0.704 0.000 0.826 75 S CB 1.705 64.829 63.200 -0.128 0.000 1.095 75 S HN 0.612 nan 8.310 nan 0.000 0.461 76 D N -0.221 120.061 120.400 -0.196 0.000 2.478 76 D HA 0.830 5.470 4.640 -0.000 0.000 0.263 76 D C -0.781 175.507 176.300 -0.021 0.000 1.153 76 D CA -0.266 53.748 54.000 0.024 0.000 1.038 76 D CB 1.274 42.099 40.800 0.043 0.000 1.120 76 D HN 0.535 nan 8.370 nan 0.000 0.564 77 L N -0.250 120.956 121.223 -0.029 0.000 2.465 77 L HA 0.365 4.705 4.340 -0.000 0.000 0.257 77 L C -1.235 175.539 176.870 -0.159 0.000 0.988 77 L CA -0.396 54.349 54.840 -0.158 0.000 0.827 77 L CB 2.107 44.013 42.059 -0.256 0.000 1.397 77 L HN 0.252 nan 8.230 nan 0.000 0.410 78 E N 2.106 122.189 120.200 -0.195 0.000 2.238 78 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 78 E C -1.609 174.951 176.600 -0.066 0.000 0.887 78 E CA -0.853 55.455 56.400 -0.152 0.000 0.769 78 E CB 2.836 32.445 29.700 -0.150 0.000 1.187 78 E HN 0.317 nan 8.360 nan 0.000 0.416 79 V N 0.884 120.646 119.914 -0.254 0.000 2.823 79 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 79 V C -0.887 174.987 176.094 -0.367 0.000 1.072 79 V CA -0.732 61.375 62.300 -0.322 0.000 0.937 79 V CB 1.849 33.226 31.823 -0.744 0.000 1.013 79 V HN 0.787 nan 8.190 nan 0.000 0.430 80 A N 2.432 125.081 122.820 -0.286 0.000 2.429 80 A HA 0.661 4.981 4.320 -0.000 0.000 0.289 80 A C -0.952 176.561 177.584 -0.119 0.000 1.043 80 A CA -0.350 51.480 52.037 -0.344 0.000 0.722 80 A CB 1.154 19.659 19.000 -0.825 0.000 1.243 80 A HN 0.817 nan 8.150 nan 0.000 0.415 81 C N 2.732 122.017 119.300 -0.024 0.000 2.264 81 C HA 0.630 5.090 4.460 -0.000 0.000 0.324 81 C C 0.360 175.361 174.990 0.018 0.000 1.267 81 C CA -0.670 58.376 59.018 0.046 0.000 1.618 81 C CB 0.071 27.855 27.740 0.074 0.000 2.278 81 C HN 0.620 nan 8.230 nan 0.000 0.499 82 V N 3.713 123.659 119.914 0.054 0.000 2.472 82 V HA 0.975 5.095 4.120 -0.000 0.000 0.290 82 V C 0.607 176.708 176.094 0.013 0.000 1.037 82 V CA 0.515 62.824 62.300 0.015 0.000 0.908 82 V CB 1.192 33.032 31.823 0.028 0.000 0.985 82 V HN 1.264 nan 8.190 nan 0.000 0.454 83 G N 2.350 111.140 108.800 -0.016 0.000 2.352 83 G HA2 0.319 4.279 3.960 -0.000 0.000 0.302 83 G HA3 0.319 4.279 3.960 -0.000 0.000 0.302 83 G C -0.517 174.356 174.900 -0.044 0.000 1.370 83 G CA -0.160 44.923 45.100 -0.029 0.000 0.918 83 G HN 0.863 nan 8.290 nan 0.000 0.610 84 T N -1.002 113.522 114.554 -0.051 0.000 2.794 84 T HA 0.581 4.931 4.350 -0.000 0.000 0.304 84 T C 0.020 174.664 174.700 -0.093 0.000 0.973 84 T CA 0.177 62.241 62.100 -0.059 0.000 0.972 84 T CB -0.346 68.495 68.868 -0.046 0.000 0.952 84 T HN 1.505 nan 8.240 nan 0.000 0.509 85 N N 2.737 121.366 118.700 -0.118 0.000 2.504 85 N HA 0.582 5.322 4.740 -0.000 0.000 0.268 85 N C 0.426 175.800 175.510 -0.227 0.000 1.184 85 N CA -0.294 52.634 53.050 -0.203 0.000 0.875 85 N CB 0.919 39.275 38.487 -0.219 0.000 1.630 85 N HN 0.324 nan 8.380 nan 0.000 0.486 86 A N 1.444 124.044 122.820 -0.366 0.000 2.030 86 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 86 A C 0.655 178.049 177.584 -0.317 0.000 1.164 86 A CA 1.029 52.867 52.037 -0.331 0.000 0.697 86 A CB -0.471 18.363 19.000 -0.277 0.000 0.827 86 A HN 0.863 nan 8.150 nan 0.000 0.457 87 W N -2.011 119.148 121.300 -0.235 0.000 1.003 87 W HA 0.371 5.031 4.660 -0.000 0.000 0.169 87 W C -0.595 175.905 176.519 -0.031 0.000 0.697 87 W CA -0.111 57.097 57.345 -0.228 0.000 0.737 87 W CB -0.936 28.154 29.460 -0.616 0.000 0.805 87 W HN 0.053 nan 8.180 nan 0.000 0.413 88 V N 2.921 122.982 119.914 0.244 0.000 4.207 88 V HA -0.033 4.087 4.120 -0.000 0.000 0.498 88 V C 0.751 177.122 176.094 0.462 0.000 0.914 88 V CA 1.605 64.144 62.300 0.398 0.000 1.956 88 V CB -1.243 30.799 31.823 0.365 0.000 2.233 88 V HN 0.477 nan 8.190 nan 0.000 0.505 89 G N 3.456 112.573 108.800 0.527 0.000 2.600 89 G HA2 0.758 4.718 3.960 -0.000 0.000 0.303 89 G HA3 0.758 4.718 3.960 -0.000 0.000 0.303 89 G C -1.484 173.717 174.900 0.502 0.000 1.253 89 G CA -0.624 44.698 45.100 0.369 0.000 0.974 89 G HN 1.243 nan 8.290 nan 0.000 0.483 90 W N 0.729 122.137 121.300 0.180 0.000 3.217 90 W HA 0.615 5.275 4.660 -0.000 0.000 0.323 90 W C -0.692 175.948 176.519 0.200 0.000 1.216 90 W CA -0.592 56.906 57.345 0.255 0.000 1.194 90 W CB 1.985 31.590 29.460 0.242 0.000 1.397 90 W HN 0.807 nan 8.180 nan 0.000 0.537 91 T N 3.180 117.260 114.554 -0.791 0.000 2.893 91 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 91 T C -2.780 171.027 174.700 -1.488 0.000 1.027 91 T CA -2.023 59.529 62.100 -0.913 0.000 0.988 91 T CB 2.185 70.877 68.868 -0.294 0.000 1.043 91 T HN 0.321 nan 8.240 nan 0.000 0.461 92 P HA 0.131 nan 4.420 nan 0.000 0.274 92 P C -0.257 176.878 177.300 -0.274 0.000 1.256 92 P CA -0.625 62.062 63.100 -0.688 0.000 0.795 92 P CB 0.605 32.110 31.700 -0.326 0.000 1.038 93 N N 0.220 118.861 118.700 -0.097 0.000 2.357 93 N HA -0.048 4.692 4.740 -0.000 0.000 0.257 93 N C 1.296 176.754 175.510 -0.087 0.000 1.250 93 N CA 1.894 54.900 53.050 -0.074 0.000 0.862 93 N CB -0.478 37.951 38.487 -0.097 0.000 1.066 93 N HN 0.766 nan 8.380 nan 0.000 0.468 94 G N 1.764 110.522 108.800 -0.069 0.000 2.175 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 94 G C 0.023 174.886 174.900 -0.061 0.000 0.982 94 G CA 0.470 45.533 45.100 -0.062 0.000 0.641 94 G HN 1.007 nan 8.290 nan 0.000 0.527 95 S N 1.380 117.032 115.700 -0.080 0.000 2.586 95 S HA 0.717 5.187 4.470 -0.000 0.000 0.274 95 S C -1.414 173.163 174.600 -0.038 0.000 1.281 95 S CA -0.744 57.413 58.200 -0.072 0.000 1.035 95 S CB 1.968 65.100 63.200 -0.112 0.000 0.962 95 S HN 0.468 nan 8.310 nan 0.000 0.512 96 P HA 0.199 nan 4.420 nan 0.000 0.272 96 P C -0.564 176.753 177.300 0.029 0.000 1.223 96 P CA -0.533 62.566 63.100 -0.003 0.000 0.784 96 P CB 0.399 32.094 31.700 -0.008 0.000 0.923 97 V N 3.000 122.943 119.914 0.049 0.000 2.572 97 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 97 V C 0.875 177.043 176.094 0.123 0.000 1.039 97 V CA 0.234 62.601 62.300 0.111 0.000 1.055 97 V CB -0.032 31.835 31.823 0.072 0.000 0.969 97 V HN 0.340 nan 8.190 nan 0.000 0.482 98 L N 3.723 125.073 121.223 0.212 0.000 2.313 98 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 98 L C 1.418 178.371 176.870 0.138 0.000 1.010 98 L CA -0.572 54.319 54.840 0.084 0.000 0.814 98 L CB 1.767 43.769 42.059 -0.095 0.000 1.304 98 L HN 0.741 nan 8.230 nan 0.000 0.441 99 T N -3.486 111.098 114.554 0.049 0.000 2.978 99 T HA 0.061 4.411 4.350 -0.000 0.000 0.262 99 T C 0.415 175.142 174.700 0.046 0.000 1.063 99 T CA 0.443 62.584 62.100 0.067 0.000 1.140 99 T CB 0.180 69.069 68.868 0.034 0.000 0.886 99 T HN 0.589 nan 8.240 nan 0.000 0.470 100 E N 0.281 120.443 120.200 -0.064 0.000 2.343 100 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 100 E C 0.662 177.078 176.600 -0.307 0.000 0.910 100 E CA -0.535 55.792 56.400 -0.121 0.000 0.757 100 E CB 2.410 32.065 29.700 -0.074 0.000 1.218 100 E HN -0.036 nan 8.360 nan 0.000 0.435 101 V N 1.693 121.355 119.914 -0.420 0.000 2.358 101 V HA 0.092 4.212 4.120 -0.000 0.000 0.246 101 V C 1.238 177.159 176.094 -0.289 0.000 1.047 101 V CA 0.841 62.854 62.300 -0.478 0.000 1.035 101 V CB -1.415 30.184 31.823 -0.374 0.000 0.658 101 V HN 0.858 nan 8.190 nan 0.000 0.452 102 G N 1.450 110.097 108.800 -0.255 0.000 2.706 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.343 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.343 102 G C 0.247 175.057 174.900 -0.150 0.000 0.121 102 G CA 1.171 46.154 45.100 -0.194 0.000 1.208 102 G HN 0.805 nan 8.290 nan 0.000 0.529 103 D N -0.222 120.098 120.400 -0.133 0.000 2.330 103 D HA -0.154 4.486 4.640 -0.000 0.000 0.168 103 D C 0.874 177.130 176.300 -0.073 0.000 0.992 103 D CA 1.521 55.465 54.000 -0.093 0.000 1.025 103 D CB -1.126 39.627 40.800 -0.079 0.000 1.089 103 D HN 0.603 nan 8.370 nan 0.000 0.487 104 N N 0.603 119.250 118.700 -0.087 0.000 2.379 104 N HA 0.355 5.095 4.740 -0.000 0.000 0.260 104 N C -2.509 173.001 175.510 0.001 0.000 1.254 104 N CA -0.783 52.238 53.050 -0.047 0.000 0.958 104 N CB 0.022 38.455 38.487 -0.091 0.000 1.208 104 N HN -0.037 nan 8.380 nan 0.000 0.532 105 P HA 0.012 nan 4.420 nan 0.000 0.261 105 P C -0.782 176.549 177.300 0.052 0.000 1.183 105 P CA 0.385 63.545 63.100 0.100 0.000 0.761 105 P CB 0.493 32.339 31.700 0.244 0.000 0.785 106 V N 4.893 124.806 119.914 -0.002 0.000 2.735 106 V HA 0.458 4.578 4.120 -0.000 0.000 0.310 106 V C -0.195 175.926 176.094 0.046 0.000 1.061 106 V CA -0.600 61.717 62.300 0.028 0.000 0.913 106 V CB 2.673 34.500 31.823 0.007 0.000 1.005 106 V HN 0.150 nan 8.190 nan 0.000 0.428 107 V N 4.289 124.278 119.914 0.124 0.000 2.577 107 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 107 V C -0.879 175.490 176.094 0.458 0.000 1.042 107 V CA -0.608 61.782 62.300 0.149 0.000 0.872 107 V CB 1.772 33.535 31.823 -0.101 0.000 0.998 107 V HN 0.613 nan 8.190 nan 0.000 0.423 108 F N 1.946 121.949 119.950 0.088 0.000 2.375 108 F HA 0.475 5.002 4.527 -0.000 0.000 0.333 108 F C 1.151 177.021 175.800 0.116 0.000 1.104 108 F CA -0.442 57.645 58.000 0.145 0.000 1.149 108 F CB 1.527 40.596 39.000 0.115 0.000 1.190 108 F HN 0.543 nan 8.300 nan 0.000 0.533 109 S N 2.002 117.839 115.700 0.230 0.000 2.569 109 S HA 0.347 4.817 4.470 -0.000 0.000 0.274 109 S C -0.252 174.426 174.600 0.130 0.000 1.353 109 S CA -0.184 58.092 58.200 0.127 0.000 1.023 109 S CB 0.311 63.532 63.200 0.035 0.000 0.876 109 S HN 0.606 nan 8.310 nan 0.000 0.540 110 R N 1.632 122.183 120.500 0.085 0.000 2.531 110 R HA 0.393 4.733 4.340 -0.000 0.000 0.293 110 R C -0.488 175.833 176.300 0.034 0.000 1.124 110 R CA -0.227 55.913 56.100 0.067 0.000 0.945 110 R CB 0.085 30.425 30.300 0.067 0.000 1.195 110 R HN 0.895 nan 8.270 nan 0.000 0.433 111 R N 2.870 123.385 120.500 0.025 0.000 3.422 111 R HA -0.227 4.113 4.340 -0.000 0.000 0.267 111 R C 0.642 176.939 176.300 -0.006 0.000 1.074 111 R CA 1.185 57.289 56.100 0.008 0.000 0.718 111 R CB -1.608 28.693 30.300 0.003 0.000 1.157 111 R HN 1.168 nan 8.270 nan 0.000 0.440 112 G N -1.434 107.363 108.800 -0.005 0.000 2.176 112 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 112 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 112 G C 0.088 174.972 174.900 -0.026 0.000 0.979 112 G CA 0.718 45.806 45.100 -0.019 0.000 0.641 112 G HN 0.919 nan 8.290 nan 0.000 0.530 113 T N -1.479 113.062 114.554 -0.021 0.000 2.900 113 T HA 0.702 5.052 4.350 -0.000 0.000 0.303 113 T C -0.785 173.923 174.700 0.012 0.000 1.142 113 T CA 0.597 62.677 62.100 -0.034 0.000 1.007 113 T CB 2.487 71.296 68.868 -0.099 0.000 1.156 113 T HN 0.577 nan 8.240 nan 0.000 0.490 114 T N 3.479 118.056 114.554 0.039 0.000 2.881 114 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 114 T C -0.813 173.973 174.700 0.144 0.000 0.990 114 T CA -0.762 61.425 62.100 0.145 0.000 0.976 114 T CB 1.249 70.248 68.868 0.219 0.000 0.970 114 T HN 0.712 nan 8.240 nan 0.000 0.438 115 R N 3.268 123.870 120.500 0.169 0.000 2.628 115 R HA 0.756 5.096 4.340 -0.000 0.000 0.288 115 R C -1.679 174.773 176.300 0.253 0.000 0.980 115 R CA -0.754 55.383 56.100 0.063 0.000 0.891 115 R CB 1.326 31.619 30.300 -0.013 0.000 1.188 115 R HN 0.695 nan 8.270 nan 0.000 0.450 116 F N 0.045 120.026 119.950 0.052 0.000 2.713 116 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 116 F C -1.747 174.055 175.800 0.003 0.000 1.141 116 F CA -1.232 56.784 58.000 0.026 0.000 0.939 116 F CB 1.203 40.211 39.000 0.013 0.000 1.325 116 F HN 0.505 nan 8.300 nan 0.000 0.453 117 A N 2.299 125.218 122.820 0.164 0.000 2.330 117 A HA 0.888 5.208 4.320 -0.000 0.000 0.327 117 A C -1.368 176.220 177.584 0.006 0.000 1.155 117 A CA -0.750 51.303 52.037 0.026 0.000 0.803 117 A CB 1.070 20.088 19.000 0.031 0.000 1.208 117 A HN 0.812 nan 8.150 nan 0.000 0.477 118 L N 2.746 123.917 121.223 -0.086 0.000 2.309 118 L HA 0.668 5.008 4.340 -0.000 0.000 0.261 118 L C -2.344 174.517 176.870 -0.014 0.000 1.021 118 L CA -2.078 52.668 54.840 -0.157 0.000 0.823 118 L CB 3.000 44.861 42.059 -0.329 0.000 1.366 118 L HN 0.535 nan 8.230 nan 0.000 0.423 119 P HA 0.186 nan 4.420 nan 0.000 0.295 119 P C -1.496 175.968 177.300 0.273 0.000 1.319 119 P CA -0.671 62.531 63.100 0.170 0.000 0.940 119 P CB 1.329 33.130 31.700 0.167 0.000 1.192 120 Y N 1.727 122.120 120.300 0.154 0.000 2.717 120 Y HA 0.070 4.620 4.550 -0.000 0.000 0.330 120 Y C 1.122 177.064 175.900 0.070 0.000 1.217 120 Y CA 1.533 59.665 58.100 0.054 0.000 1.506 120 Y CB 0.353 38.853 38.460 0.066 0.000 1.268 120 Y HN 0.422 nan 8.280 nan 0.000 0.561 121 T N 2.350 116.710 114.554 -0.324 0.000 3.111 121 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 121 T C 0.486 174.993 174.700 -0.321 0.000 0.983 121 T CA 0.066 62.081 62.100 -0.141 0.000 0.900 121 T CB -0.294 68.647 68.868 0.121 0.000 1.132 121 T HN 0.719 nan 8.240 nan 0.000 0.531 122 A N 3.130 125.499 122.820 -0.752 0.000 2.386 122 A HA 0.565 4.885 4.320 -0.000 0.000 0.246 122 A C -0.978 176.434 177.584 -0.288 0.000 1.089 122 A CA -1.150 50.568 52.037 -0.532 0.000 0.790 122 A CB 0.219 18.824 19.000 -0.659 0.000 1.042 122 A HN 0.270 nan 8.150 nan 0.000 0.497 123 P HA 0.105 nan 4.420 nan 0.000 0.261 123 P C -0.249 176.909 177.300 -0.237 0.000 1.268 123 P CA 0.466 63.411 63.100 -0.258 0.000 0.833 123 P CB 0.123 31.637 31.700 -0.309 0.000 1.231 124 H N 0.619 119.711 119.070 0.036 0.000 2.483 124 H HA 0.206 4.762 4.556 -0.000 0.000 0.338 124 H C 1.793 177.177 175.328 0.094 0.000 1.152 124 H CA -0.403 55.669 56.048 0.041 0.000 1.264 124 H CB 1.666 31.419 29.762 -0.015 0.000 1.510 124 H HN 0.015 nan 8.280 nan 0.000 0.530 125 R N 0.935 121.511 120.500 0.126 0.000 2.120 125 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 125 R C 0.494 176.761 176.300 -0.055 0.000 1.123 125 R CA 1.367 57.463 56.100 -0.007 0.000 0.975 125 R CB -0.419 29.822 30.300 -0.098 0.000 0.866 125 R HN 0.323 nan 8.270 nan 0.000 0.446 126 V N -2.964 116.932 119.914 -0.031 0.000 3.216 126 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 126 V C -0.757 175.232 176.094 -0.175 0.000 1.286 126 V CA -1.359 60.893 62.300 -0.080 0.000 1.048 126 V CB 2.227 33.924 31.823 -0.210 0.000 1.081 126 V HN 0.021 nan 8.190 nan 0.000 0.442 127 L N 1.453 122.440 121.223 -0.393 0.000 2.331 127 L HA 1.008 5.348 4.340 -0.000 0.000 0.268 127 L C 0.351 176.881 176.870 -0.567 0.000 1.015 127 L CA -0.472 53.894 54.840 -0.790 0.000 0.807 127 L CB 1.888 43.402 42.059 -0.909 0.000 1.293 127 L HN 1.085 nan 8.230 nan 0.000 0.451 128 A N -0.689 121.834 122.820 -0.495 0.000 2.380 128 A HA 0.576 4.896 4.320 -0.000 0.000 0.315 128 A C 0.346 178.089 177.584 0.265 0.000 1.101 128 A CA -0.028 52.024 52.037 0.024 0.000 0.771 128 A CB 1.452 20.591 19.000 0.231 0.000 1.287 128 A HN 0.816 nan 8.150 nan 0.000 0.436 129 T N -1.882 112.819 114.554 0.245 0.000 3.057 129 T HA 0.327 4.677 4.350 -0.000 0.000 0.254 129 T C 0.450 175.258 174.700 0.181 0.000 1.094 129 T CA 1.026 63.276 62.100 0.250 0.000 1.088 129 T CB -0.859 68.110 68.868 0.168 0.000 0.934 129 T HN 1.547 nan 8.240 nan 0.000 0.497 130 V N -1.707 118.297 119.914 0.149 0.000 3.049 130 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 130 V C -1.633 174.602 176.094 0.236 0.000 1.148 130 V CA -1.661 60.721 62.300 0.137 0.000 0.990 130 V CB 1.874 33.718 31.823 0.034 0.000 1.039 130 V HN 0.242 nan 8.190 nan 0.000 0.430 131 Y N 2.523 122.860 120.300 0.062 0.000 2.294 131 Y HA 0.471 5.021 4.550 -0.000 0.000 0.329 131 Y C -0.115 175.803 175.900 0.030 0.000 1.135 131 Y CA -0.679 57.466 58.100 0.074 0.000 1.213 131 Y CB 1.382 39.895 38.460 0.088 0.000 1.141 131 Y HN 0.888 nan 8.280 nan 0.000 0.446 132 N N 3.688 122.238 118.700 -0.251 0.000 3.027 132 N HA 0.198 4.938 4.740 -0.000 0.000 0.309 132 N C -0.331 175.000 175.510 -0.299 0.000 1.222 132 N CA 0.489 53.425 53.050 -0.190 0.000 1.187 132 N CB 0.042 38.451 38.487 -0.130 0.000 1.458 132 N HN 0.830 nan 8.380 nan 0.000 0.535 133 G N 1.337 109.988 108.800 -0.247 0.000 2.522 133 G HA2 0.261 4.221 3.960 -0.000 0.000 0.318 133 G HA3 0.261 4.221 3.960 -0.000 0.000 0.318 133 G C -0.579 174.326 174.900 0.010 0.000 1.192 133 G CA -0.497 44.519 45.100 -0.140 0.000 0.988 133 G HN 0.390 nan 8.290 nan 0.000 0.480 134 D N 0.268 120.664 120.400 -0.006 0.000 2.812 134 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 134 D C 0.816 177.130 176.300 0.022 0.000 1.162 134 D CA 1.525 55.534 54.000 0.015 0.000 0.740 134 D CB -1.125 39.693 40.800 0.028 0.000 1.000 134 D HN 0.944 nan 8.370 nan 0.000 0.416 135 C N 0.228 119.541 119.300 0.022 0.000 3.177 135 C HA 0.266 4.726 4.460 -0.000 0.000 0.264 135 C C 0.464 175.487 174.990 0.055 0.000 2.151 135 C CA -1.290 57.751 59.018 0.038 0.000 1.254 135 C CB -0.748 27.019 27.740 0.045 0.000 2.264 135 C HN 0.284 nan 8.230 nan 0.000 0.571 136 K N 1.383 121.808 120.400 0.042 0.000 2.359 136 K HA -0.155 4.165 4.320 -0.000 0.000 0.256 136 K C -0.164 176.482 176.600 0.076 0.000 1.194 136 K CA 0.872 57.189 56.287 0.050 0.000 1.234 136 K CB 0.034 32.545 32.500 0.019 0.000 0.776 136 K HN 0.733 nan 8.250 nan 0.000 0.504 137 Y N 3.479 123.773 120.300 -0.010 0.000 2.346 137 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 137 Y C -0.238 175.659 175.900 -0.006 0.000 1.178 137 Y CA -0.083 58.013 58.100 -0.007 0.000 1.331 137 Y CB 0.782 39.238 38.460 -0.007 0.000 1.253 137 Y HN 0.262 nan 8.280 nan 0.000 0.529 138 K N 8.000 127.939 120.400 -0.768 0.000 2.507 138 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 138 K C -2.801 173.263 176.600 -0.892 0.000 0.943 138 K CA -1.946 53.990 56.287 -0.586 0.000 0.808 138 K CB 1.551 33.880 32.500 -0.285 0.000 1.142 138 K HN 0.598 nan 8.250 nan 0.000 0.426 139 P HA 0.231 nan 4.420 nan 0.000 0.266 139 P C -0.276 176.910 177.300 -0.190 0.000 1.215 139 P CA 0.316 63.220 63.100 -0.327 0.000 0.763 139 P CB 0.500 32.174 31.700 -0.044 0.000 0.806 166 P HA 0.270 nan 4.420 nan 0.000 0.267 166 P C 1.171 178.227 177.300 -0.407 0.000 1.200 166 P CA 0.006 62.697 63.100 -0.681 0.000 0.772 166 P CB 0.764 31.870 31.700 -0.990 0.000 0.855 167 T N 0.455 114.897 114.554 -0.186 0.000 2.653 167 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 167 T C 1.707 176.408 174.700 0.002 0.000 1.035 167 T CA 2.312 64.372 62.100 -0.068 0.000 1.154 167 T CB -1.093 67.750 68.868 -0.042 0.000 0.862 167 T HN 0.755 nan 8.240 nan 0.000 0.441 168 T N 0.145 114.726 114.554 0.044 0.000 2.897 168 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 168 T C 0.724 175.643 174.700 0.365 0.000 1.084 168 T CA 0.536 62.751 62.100 0.191 0.000 1.123 168 T CB -0.704 68.356 68.868 0.319 0.000 0.865 168 T HN 0.198 nan 8.240 nan 0.000 0.496 169 F N 4.453 124.421 119.950 0.030 0.000 2.679 169 F HA 0.431 4.958 4.527 0.000 0.000 0.351 169 F C 0.692 176.530 175.800 0.063 0.000 1.279 169 F CA -1.857 56.164 58.000 0.034 0.000 1.227 169 F CB -1.728 37.284 39.000 0.020 0.000 1.623 169 F HN 0.545 nan 8.300 nan 0.000 0.666 170 N N -0.910 117.897 118.700 0.178 0.000 2.927 170 N HA 0.258 4.998 4.740 -0.000 0.000 0.248 170 N C -1.151 174.412 175.510 0.088 0.000 1.443 170 N CA -0.813 52.352 53.050 0.193 0.000 0.870 170 N CB 0.693 39.274 38.487 0.156 0.000 1.444 170 N HN 0.055 nan 8.380 nan 0.000 0.519 171 Y N -0.147 120.228 120.300 0.125 0.000 2.607 171 Y HA 0.543 5.093 4.550 -0.000 0.000 0.266 171 Y C 1.197 177.301 175.900 0.341 0.000 1.178 171 Y CA 0.518 58.720 58.100 0.171 0.000 1.226 171 Y CB 0.359 38.920 38.460 0.168 0.000 1.144 171 Y HN 1.077 nan 8.280 nan 0.000 0.528 172 G N 0.976 109.969 108.800 0.321 0.000 2.447 172 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 172 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 172 G C -1.099 173.907 174.900 0.178 0.000 1.261 172 G CA -0.377 44.840 45.100 0.196 0.000 1.000 172 G HN 0.106 nan 8.290 nan 0.000 0.515 173 M N 0.221 119.853 119.600 0.054 0.000 2.470 173 M HA 0.718 5.198 4.480 -0.000 0.000 0.285 173 M C -0.690 175.720 176.300 0.184 0.000 1.213 173 M CA -1.205 54.136 55.300 0.068 0.000 0.901 173 M CB 2.002 34.545 32.600 -0.096 0.000 1.718 173 M HN 1.150 nan 8.290 nan 0.000 0.469 174 I N 0.080 120.754 120.570 0.174 0.000 2.648 174 I HA 0.643 4.813 4.170 -0.000 0.000 0.304 174 I C -1.990 174.169 176.117 0.070 0.000 1.009 174 I CA -0.691 60.801 61.300 0.321 0.000 1.114 174 I CB 1.802 40.039 38.000 0.395 0.000 1.293 174 I HN 0.655 nan 8.210 nan 0.000 0.449 175 Y N 2.089 122.539 120.300 0.250 0.000 2.391 175 Y HA 0.641 5.191 4.550 -0.000 0.000 0.341 175 Y C 0.400 176.449 175.900 0.248 0.000 0.965 175 Y CA -0.578 57.662 58.100 0.233 0.000 1.067 175 Y CB 2.328 40.953 38.460 0.274 0.000 1.199 175 Y HN 0.784 nan 8.280 nan 0.000 0.450 176 T N -1.789 112.855 114.554 0.149 0.000 2.910 176 T HA 0.218 4.568 4.350 -0.000 0.000 0.287 176 T C 0.409 174.673 174.700 -0.727 0.000 1.050 176 T CA -0.802 61.145 62.100 -0.254 0.000 1.011 176 T CB 2.105 70.868 68.868 -0.175 0.000 1.195 176 T HN 0.628 nan 8.240 nan 0.000 0.540 177 Q N -0.182 118.857 119.800 -1.267 0.000 2.302 177 Q HA 0.322 4.662 4.340 -0.000 0.000 0.202 177 Q C 0.450 176.168 176.000 -0.470 0.000 0.936 177 Q CA 0.615 55.754 55.803 -1.108 0.000 0.886 177 Q CB 0.100 27.945 28.738 -1.487 0.000 0.986 177 Q HN 0.901 nan 8.270 nan 0.000 0.487 178 A N 0.216 122.813 122.820 -0.372 0.000 2.568 178 A HA 0.407 4.727 4.320 -0.000 0.000 0.291 178 A C -1.350 176.142 177.584 -0.153 0.000 1.159 178 A CA -0.667 51.246 52.037 -0.207 0.000 0.679 178 A CB 0.918 19.808 19.000 -0.182 0.000 1.285 178 A HN 0.233 nan 8.150 nan 0.000 0.428 179 E N -0.039 120.099 120.200 -0.103 0.000 2.360 179 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 179 E C -0.487 176.069 176.600 -0.073 0.000 1.022 179 E CA -0.148 56.206 56.400 -0.077 0.000 0.887 179 E CB 0.584 30.248 29.700 -0.059 0.000 0.990 179 E HN 1.099 nan 8.360 nan 0.000 0.426 180 V N 0.526 120.405 119.914 -0.059 0.000 3.188 180 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 180 V C -0.949 175.121 176.094 -0.040 0.000 1.232 180 V CA -1.270 61.004 62.300 -0.043 0.000 1.043 180 V CB 1.944 33.746 31.823 -0.035 0.000 1.068 180 V HN 0.604 nan 8.190 nan 0.000 0.439 181 D N 1.306 121.691 120.400 -0.026 0.000 2.264 181 D HA 0.570 5.210 4.640 -0.000 0.000 0.250 181 D C -0.487 175.776 176.300 -0.061 0.000 1.113 181 D CA 0.114 54.067 54.000 -0.078 0.000 0.871 181 D CB 2.016 42.778 40.800 -0.063 0.000 1.167 181 D HN 0.522 nan 8.370 nan 0.000 0.447 182 V N 3.653 123.476 119.914 -0.153 0.000 2.427 182 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 182 V C -0.693 175.281 176.094 -0.200 0.000 1.034 182 V CA -0.621 61.629 62.300 -0.084 0.000 0.893 182 V CB 0.677 32.468 31.823 -0.054 0.000 0.982 182 V HN 0.365 nan 8.190 nan 0.000 0.452 183 Y N 4.542 124.776 120.300 -0.109 0.000 2.393 183 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 183 Y C -0.047 175.890 175.900 0.061 0.000 0.988 183 Y CA -0.768 57.295 58.100 -0.061 0.000 1.078 183 Y CB 1.725 40.056 38.460 -0.215 0.000 1.203 183 Y HN 0.398 nan 8.280 nan 0.000 0.453 184 L N 3.437 124.822 121.223 0.269 0.000 2.342 184 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 184 L C -0.581 176.350 176.870 0.101 0.000 1.008 184 L CA -1.120 53.807 54.840 0.144 0.000 0.818 184 L CB 2.370 44.405 42.059 -0.041 0.000 1.296 184 L HN 0.552 nan 8.230 nan 0.000 0.427 185 R N 2.706 123.110 120.500 -0.160 0.000 2.502 185 R HA 0.522 4.862 4.340 -0.000 0.000 0.298 185 R C -1.348 174.743 176.300 -0.349 0.000 1.018 185 R CA -0.371 55.448 56.100 -0.469 0.000 0.899 185 R CB 1.334 30.883 30.300 -1.252 0.000 1.181 185 R HN 0.590 nan 8.270 nan 0.000 0.444 186 M N 4.485 123.914 119.600 -0.286 0.000 2.162 186 M HA 0.316 4.796 4.480 -0.000 0.000 0.356 186 M C -0.324 175.860 176.300 -0.193 0.000 1.303 186 M CA -0.076 55.085 55.300 -0.232 0.000 1.116 186 M CB 1.052 33.534 32.600 -0.196 0.000 1.632 186 M HN 0.316 nan 8.290 nan 0.000 0.469 187 K N 2.953 123.262 120.400 -0.152 0.000 2.203 187 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 187 K C 0.049 176.624 176.600 -0.042 0.000 0.944 187 K CA -0.656 55.572 56.287 -0.099 0.000 0.829 187 K CB 1.595 34.045 32.500 -0.084 0.000 1.125 187 K HN 0.582 nan 8.250 nan 0.000 0.430 188 R N -0.489 120.015 120.500 0.006 0.000 3.758 188 R HA -0.211 4.129 4.340 -0.000 0.000 0.299 188 R C -0.078 176.288 176.300 0.109 0.000 1.182 188 R CA 0.830 56.977 56.100 0.078 0.000 0.809 188 R CB -2.135 28.255 30.300 0.150 0.000 1.249 188 R HN 0.778 nan 8.270 nan 0.000 0.497 189 A N 1.418 124.268 122.820 0.049 0.000 2.565 189 A HA 0.146 4.466 4.320 -0.000 0.000 0.237 189 A C 0.330 177.987 177.584 0.122 0.000 1.053 189 A CA 0.566 52.647 52.037 0.074 0.000 0.755 189 A CB 0.186 19.195 19.000 0.016 0.000 0.980 189 A HN 0.345 nan 8.150 nan 0.000 0.506 190 E N 1.128 121.448 120.200 0.200 0.000 2.234 190 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 190 E C -1.284 175.366 176.600 0.083 0.000 0.877 190 E CA -0.373 56.093 56.400 0.110 0.000 0.758 190 E CB 1.816 31.666 29.700 0.251 0.000 1.170 190 E HN 0.619 nan 8.360 nan 0.000 0.415 191 L N 3.088 124.212 121.223 -0.165 0.000 2.362 191 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 191 L C -1.159 175.531 176.870 -0.300 0.000 1.002 191 L CA -0.985 53.836 54.840 -0.032 0.000 0.818 191 L CB 1.108 43.183 42.059 0.026 0.000 1.298 191 L HN 0.561 nan 8.230 nan 0.000 0.420 192 Y N -0.800 119.610 120.300 0.184 0.000 2.512 192 Y HA 0.368 4.918 4.550 -0.000 0.000 0.348 192 Y C 0.072 176.085 175.900 0.188 0.000 0.990 192 Y CA -0.934 57.275 58.100 0.182 0.000 1.033 192 Y CB 2.030 40.624 38.460 0.224 0.000 1.259 192 Y HN 0.616 nan 8.280 nan 0.000 0.461 193 C N 2.926 122.401 119.300 0.290 0.000 2.738 193 C HA -0.115 4.345 4.460 -0.000 0.000 0.270 193 C C -2.217 172.838 174.990 0.108 0.000 1.049 193 C CA -1.653 57.482 59.018 0.195 0.000 2.684 193 C CB -2.398 25.492 27.740 0.249 0.000 1.606 193 C HN 0.447 nan 8.230 nan 0.000 0.416 194 P HA 0.251 nan 4.420 nan 0.000 0.267 194 P C 0.132 177.446 177.300 0.023 0.000 1.200 194 P CA 0.895 64.020 63.100 0.042 0.000 0.772 194 P CB 0.656 32.374 31.700 0.031 0.000 0.855 195 R N 1.771 122.277 120.500 0.010 0.000 2.867 195 R HA 0.547 4.887 4.340 -0.000 0.000 0.268 195 R C -2.226 174.068 176.300 -0.009 0.000 1.014 195 R CA -2.113 53.983 56.100 -0.006 0.000 0.946 195 R CB 0.967 31.259 30.300 -0.013 0.000 1.208 195 R HN 0.387 nan 8.270 nan 0.000 0.477 196 P HA 0.059 nan 4.420 nan 0.000 0.269 196 P C -0.768 176.515 177.300 -0.029 0.000 1.215 196 P CA -0.129 62.956 63.100 -0.026 0.000 0.780 196 P CB 0.639 32.319 31.700 -0.033 0.000 0.898 197 V N 3.892 123.779 119.914 -0.045 0.000 2.419 197 V HA 0.185 4.305 4.120 -0.000 0.000 0.287 197 V C 0.019 176.037 176.094 -0.127 0.000 1.017 197 V CA -0.673 61.591 62.300 -0.061 0.000 0.844 197 V CB 1.452 33.250 31.823 -0.042 0.000 1.011 197 V HN 0.380 nan 8.190 nan 0.000 0.429 198 L N 3.935 125.033 121.223 -0.208 0.000 2.360 198 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 198 L C 0.997 177.508 176.870 -0.599 0.000 1.057 198 L CA 0.098 54.743 54.840 -0.325 0.000 0.803 198 L CB 1.856 43.750 42.059 -0.275 0.000 1.207 198 L HN 0.799 nan 8.230 nan 0.000 0.445 199 T N -1.547 112.687 114.554 -0.533 0.000 2.926 199 T HA 0.188 4.538 4.350 -0.000 0.000 0.307 199 T C 0.652 174.837 174.700 -0.859 0.000 1.059 199 T CA -0.043 61.617 62.100 -0.732 0.000 1.122 199 T CB 0.441 68.771 68.868 -0.897 0.000 0.972 199 T HN 0.597 nan 8.240 nan 0.000 0.545 200 H N -0.422 118.350 119.070 -0.497 0.000 2.893 200 H HA 0.242 4.798 4.556 -0.000 0.000 0.270 200 H C -0.322 174.838 175.328 -0.280 0.000 1.095 200 H CA -0.708 55.159 56.048 -0.302 0.000 1.186 200 H CB 0.196 29.865 29.762 -0.156 0.000 1.562 200 H HN 0.730 nan 8.280 nan 0.000 0.536 201 Y N -0.396 119.776 120.300 -0.213 0.000 2.301 201 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 201 Y C -0.188 175.521 175.900 -0.318 0.000 1.242 201 Y CA -1.840 56.014 58.100 -0.410 0.000 1.323 201 Y CB 0.500 38.295 38.460 -1.108 0.000 1.266 201 Y HN -0.100 nan 8.280 nan 0.000 0.527 202 D N 0.034 120.460 120.400 0.043 0.000 2.280 202 D HA 0.230 4.870 4.640 -0.000 0.000 0.236 202 D C 0.094 176.526 176.300 0.220 0.000 1.082 202 D CA -0.333 53.741 54.000 0.124 0.000 0.834 202 D CB 0.580 41.453 40.800 0.122 0.000 1.100 202 D HN 0.690 nan 8.370 nan 0.000 0.486 203 H N 2.813 122.019 119.070 0.226 0.000 2.457 203 H HA 0.033 4.589 4.556 -0.000 0.000 0.294 203 H C 1.326 176.760 175.328 0.176 0.000 1.064 203 H CA 1.285 57.489 56.048 0.261 0.000 1.330 203 H CB 0.064 29.936 29.762 0.183 0.000 1.395 203 H HN 0.488 nan 8.280 nan 0.000 0.541 204 N N -2.438 116.410 118.700 0.247 0.000 2.054 204 N HA -0.226 4.514 4.740 -0.000 0.000 0.194 204 N C 1.237 176.828 175.510 0.135 0.000 0.727 204 N CA 1.040 54.181 53.050 0.152 0.000 1.387 204 N CB -1.469 37.092 38.487 0.122 0.000 1.533 204 N HN 0.464 nan 8.380 nan 0.000 0.402 205 G N 0.628 109.494 108.800 0.109 0.000 2.833 205 G HA2 0.170 4.130 3.960 -0.000 0.000 0.214 205 G HA3 0.170 4.130 3.960 -0.000 0.000 0.214 205 G C 0.354 175.307 174.900 0.088 0.000 1.075 205 G CA -0.118 45.030 45.100 0.081 0.000 0.799 205 G HN 0.251 nan 8.290 nan 0.000 0.541 206 R N 1.167 121.735 120.500 0.113 0.000 2.811 206 R HA 0.083 4.423 4.340 -0.000 0.000 0.265 206 R C 0.452 176.841 176.300 0.148 0.000 1.026 206 R CA 0.016 56.182 56.100 0.110 0.000 1.142 206 R CB 0.457 30.818 30.300 0.101 0.000 1.027 206 R HN 0.076 nan 8.270 nan 0.000 0.465 207 D N 1.221 121.688 120.400 0.111 0.000 2.149 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 207 D C 0.605 177.020 176.300 0.192 0.000 0.967 207 D CA 1.217 55.280 54.000 0.104 0.000 0.848 207 D CB 0.235 41.069 40.800 0.057 0.000 0.998 207 D HN 0.226 nan 8.370 nan 0.000 0.474 208 R N -0.914 119.683 120.500 0.163 0.000 2.596 208 R HA 0.214 4.554 4.340 -0.000 0.000 0.267 208 R C 0.636 177.034 176.300 0.164 0.000 1.026 208 R CA -0.511 55.682 56.100 0.155 0.000 1.087 208 R CB 0.881 31.210 30.300 0.047 0.000 1.132 208 R HN -0.021 nan 8.270 nan 0.000 0.531 209 Y N 1.165 121.414 120.300 -0.086 0.000 2.239 209 Y HA 0.215 4.765 4.550 -0.000 0.000 0.293 209 Y C -0.506 175.264 175.900 -0.215 0.000 1.126 209 Y CA 0.799 58.728 58.100 -0.285 0.000 1.128 209 Y CB 0.374 38.412 38.460 -0.703 0.000 1.066 209 Y HN 0.419 nan 8.280 nan 0.000 0.516 210 K N 1.215 121.213 120.400 -0.671 0.000 7.415 210 K HA -0.120 4.200 4.320 -0.000 0.000 0.652 210 K C -0.782 175.342 176.600 -0.793 0.000 2.588 210 K CA 1.028 56.953 56.287 -0.604 0.000 1.948 210 K CB -1.336 30.959 32.500 -0.342 0.000 2.086 210 K HN 0.466 nan 8.250 nan 0.000 0.274 211 T N 0.051 114.336 114.554 -0.447 0.000 2.731 211 T HA 0.459 4.809 4.350 -0.000 0.000 0.300 211 T C -0.867 173.738 174.700 -0.158 0.000 1.283 211 T CA -0.706 61.220 62.100 -0.290 0.000 1.005 211 T CB 1.635 70.397 68.868 -0.177 0.000 1.420 211 T HN 0.625 nan 8.240 nan 0.000 0.503 212 T N 0.986 115.481 114.554 -0.098 0.000 2.744 212 T HA 0.700 5.050 4.350 -0.000 0.000 0.291 212 T C -0.075 174.597 174.700 -0.045 0.000 0.957 212 T CA -0.746 61.315 62.100 -0.065 0.000 1.002 212 T CB -0.246 68.593 68.868 -0.048 0.000 0.919 212 T HN 0.407 nan 8.240 nan 0.000 0.468 213 L N 2.742 123.941 121.223 -0.041 0.000 2.399 213 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 213 L C 0.429 177.289 176.870 -0.017 0.000 1.089 213 L CA -1.618 53.207 54.840 -0.025 0.000 0.802 213 L CB 1.071 43.116 42.059 -0.025 0.000 1.180 213 L HN 0.405 nan 8.230 nan 0.000 0.454 214 V N 2.445 122.354 119.914 -0.009 0.000 2.557 214 V HA 0.002 4.122 4.120 -0.000 0.000 0.301 214 V C 0.297 176.386 176.094 -0.007 0.000 1.026 214 V CA 0.299 62.596 62.300 -0.006 0.000 1.137 214 V CB -0.284 31.539 31.823 -0.000 0.000 0.917 214 V HN 0.786 nan 8.190 nan 0.000 0.484 215 K N 4.274 124.669 120.400 -0.008 0.000 2.508 215 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 215 K C -3.138 173.458 176.600 -0.006 0.000 0.949 215 K CA -2.001 54.281 56.287 -0.008 0.000 0.834 215 K CB 1.149 33.642 32.500 -0.012 0.000 1.365 215 K HN 0.316 nan 8.250 nan 0.000 0.437 216 P HA 0.099 nan 4.420 nan 0.000 0.267 216 P C -0.117 177.180 177.300 -0.006 0.000 1.205 216 P CA -0.231 62.866 63.100 -0.004 0.000 0.765 216 P CB 1.103 32.801 31.700 -0.004 0.000 0.828 217 A N 1.985 124.802 122.820 -0.005 0.000 1.887 217 A HA 0.463 4.783 4.320 -0.000 0.000 0.212 217 A C 1.077 178.658 177.584 -0.005 0.000 1.198 217 A CA 1.926 53.959 52.037 -0.006 0.000 0.628 217 A CB -0.401 18.596 19.000 -0.005 0.000 0.847 217 A HN 0.730 nan 8.150 nan 0.000 0.449 218 K N 0.000 120.398 120.400 -0.004 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 nan 56.287 nan 0.000 0.838 218 K CB 0.000 nan 32.500 nan 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543