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 1oau_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.529 176.600 -0.118 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 2.673 122.416 119.914 -0.285 0.000 2.521 2 V HA 0.266 4.387 4.120 0.000 0.000 0.286 2 V C -0.059 175.800 176.094 -0.391 0.000 1.034 2 V CA 0.783 62.812 62.300 -0.451 0.000 1.045 2 V CB 1.094 32.261 31.823 -1.093 0.000 0.974 2 V HN 0.206 nan 8.190 nan 0.000 0.480 3 Q N 4.079 123.788 119.800 -0.151 0.000 2.315 3 Q HA 0.593 4.933 4.340 0.000 0.000 0.273 3 Q C -1.481 174.536 176.000 0.028 0.000 1.053 3 Q CA -0.595 55.180 55.803 -0.047 0.000 0.817 3 Q CB 2.578 31.308 28.738 -0.014 0.000 1.326 3 Q HN 0.641 nan 8.270 nan 0.000 0.423 4 L N 3.056 124.316 121.223 0.061 0.000 2.324 4 L HA 0.391 4.731 4.340 0.000 0.000 0.274 4 L C -0.803 176.103 176.870 0.059 0.000 1.012 4 L CA -0.694 54.188 54.840 0.071 0.000 0.859 4 L CB 1.481 43.590 42.059 0.083 0.000 1.224 4 L HN 0.460 nan 8.230 nan 0.000 0.429 5 Q N 3.419 123.239 119.800 0.033 0.000 2.368 5 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 5 Q C -0.795 175.225 176.000 0.032 0.000 0.980 5 Q CA -0.097 55.726 55.803 0.035 0.000 0.887 5 Q CB 1.104 29.855 28.738 0.021 0.000 1.221 5 Q HN 0.472 nan 8.270 nan 0.000 0.458 6 Q N 1.361 121.192 119.800 0.052 0.000 2.221 6 Q HA 0.468 4.808 4.340 0.000 0.000 0.242 6 Q C -0.077 175.966 176.000 0.072 0.000 0.940 6 Q CA -0.604 55.241 55.803 0.071 0.000 0.896 6 Q CB 1.184 29.974 28.738 0.086 0.000 1.226 6 Q HN 0.848 nan 8.270 nan 0.000 0.463 7 S N -0.038 115.717 115.700 0.091 0.000 2.596 7 S HA 0.314 4.784 4.470 0.000 0.000 0.260 7 S C 0.551 175.191 174.600 0.067 0.000 1.336 7 S CA -0.577 57.670 58.200 0.078 0.000 0.993 7 S CB 0.387 63.642 63.200 0.092 0.000 0.923 7 S HN 0.710 nan 8.310 nan 0.000 0.567 8 G N -0.254 108.579 108.800 0.055 0.000 2.634 8 G HA2 0.493 4.453 3.960 0.000 0.000 0.255 8 G HA3 0.493 4.453 3.960 0.000 0.000 0.255 8 G C 0.304 175.234 174.900 0.049 0.000 1.205 8 G CA -0.494 44.634 45.100 0.046 0.000 0.884 8 G HN 1.241 nan 8.290 nan 0.000 0.549 9 A N -0.002 122.844 122.820 0.042 0.000 2.583 9 A HA 0.397 4.717 4.320 0.000 0.000 0.231 9 A C 0.424 178.034 177.584 0.044 0.000 1.065 9 A CA 0.472 52.535 52.037 0.044 0.000 0.760 9 A CB 0.153 19.175 19.000 0.036 0.000 1.001 9 A HN 0.583 nan 8.150 nan 0.000 0.509 10 E N -0.097 120.133 120.200 0.050 0.000 2.266 10 E HA 0.527 4.877 4.350 0.000 0.000 0.268 10 E C -1.729 174.896 176.600 0.042 0.000 0.879 10 E CA -0.735 55.692 56.400 0.043 0.000 0.762 10 E CB 2.122 31.848 29.700 0.044 0.000 1.199 10 E HN 0.456 nan 8.360 nan 0.000 0.422 11 L N 3.129 124.371 121.223 0.032 0.000 2.406 11 L HA 0.428 4.768 4.340 0.000 0.000 0.270 11 L C -1.130 175.754 176.870 0.023 0.000 0.982 11 L CA -0.788 54.070 54.840 0.029 0.000 0.843 11 L CB 1.501 43.574 42.059 0.024 0.000 1.225 11 L HN 0.377 nan 8.230 nan 0.000 0.412 12 V N 1.548 121.476 119.914 0.024 0.000 3.078 12 V HA 0.673 4.793 4.120 0.000 0.000 0.311 12 V C -0.388 175.715 176.094 0.015 0.000 1.138 12 V CA -1.045 61.265 62.300 0.016 0.000 1.007 12 V CB 1.972 33.801 31.823 0.011 0.000 1.045 12 V HN 0.688 nan 8.190 nan 0.000 0.432 13 K N 2.530 122.935 120.400 0.008 0.000 2.202 13 K HA 0.501 4.821 4.320 0.000 0.000 0.264 13 K C -2.601 174.003 176.600 0.006 0.000 1.010 13 K CA -1.530 54.762 56.287 0.007 0.000 0.940 13 K CB 0.672 33.174 32.500 0.003 0.000 0.983 13 K HN 0.556 nan 8.250 nan 0.000 0.475 14 P HA -0.010 nan 4.420 nan 0.000 0.268 14 P C 0.463 177.762 177.300 -0.001 0.000 1.204 14 P CA 0.692 63.795 63.100 0.006 0.000 0.768 14 P CB 0.740 32.444 31.700 0.006 0.000 0.842 15 G N 1.148 109.945 108.800 -0.004 0.000 2.241 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 15 G C 0.525 175.416 174.900 -0.014 0.000 0.998 15 G CA 0.145 45.239 45.100 -0.010 0.000 0.621 15 G HN 0.840 nan 8.290 nan 0.000 0.519 16 A N -0.259 122.553 122.820 -0.012 0.000 2.250 16 A HA 0.888 5.208 4.320 0.000 0.000 0.283 16 A C 0.680 178.249 177.584 -0.025 0.000 1.206 16 A CA 0.928 52.955 52.037 -0.017 0.000 0.840 16 A CB 0.716 19.709 19.000 -0.013 0.000 1.220 16 A HN 1.118 nan 8.150 nan 0.000 0.505 17 S N -2.368 113.313 115.700 -0.032 0.000 2.634 17 S HA 0.705 5.175 4.470 0.000 0.000 0.296 17 S C -1.124 173.448 174.600 -0.047 0.000 1.104 17 S CA -0.475 57.698 58.200 -0.046 0.000 0.920 17 S CB 1.711 64.879 63.200 -0.054 0.000 1.111 17 S HN 1.272 nan 8.310 nan 0.000 0.493 18 V N 1.341 121.215 119.914 -0.066 0.000 2.969 18 V HA 0.595 4.715 4.120 0.000 0.000 0.304 18 V C -1.689 174.349 176.094 -0.093 0.000 1.192 18 V CA -0.675 61.586 62.300 -0.065 0.000 0.962 18 V CB 2.128 33.919 31.823 -0.052 0.000 1.045 18 V HN 0.830 nan 8.190 nan 0.000 0.428 19 K N 6.104 126.463 120.400 -0.067 0.000 2.394 19 K HA 0.661 4.981 4.320 0.000 0.000 0.260 19 K C -1.408 175.186 176.600 -0.010 0.000 0.967 19 K CA -0.604 55.644 56.287 -0.064 0.000 0.855 19 K CB 1.216 33.683 32.500 -0.055 0.000 1.101 19 K HN 0.693 nan 8.250 nan 0.000 0.433 20 L N 2.655 123.844 121.223 -0.056 0.000 2.343 20 L HA 0.452 4.793 4.340 0.000 0.000 0.275 20 L C 0.247 177.207 176.870 0.150 0.000 1.056 20 L CA -0.798 54.058 54.840 0.026 0.000 0.804 20 L CB 1.715 43.756 42.059 -0.030 0.000 1.203 20 L HN 0.695 nan 8.230 nan 0.000 0.440 21 S N 0.352 116.183 115.700 0.219 0.000 2.600 21 S HA 0.600 5.070 4.470 0.000 0.000 0.300 21 S C -0.857 173.863 174.600 0.201 0.000 1.087 21 S CA -0.759 57.529 58.200 0.148 0.000 0.965 21 S CB 2.002 65.236 63.200 0.056 0.000 1.089 21 S HN 0.723 nan 8.310 nan 0.000 0.496 22 c N 2.812 121.460 118.600 0.079 0.000 2.949 22 c HA 0.573 5.143 4.570 0.000 0.000 0.306 22 c C -0.458 173.593 174.090 -0.065 0.000 1.045 22 c CA -0.566 55.773 56.329 0.018 0.000 1.414 22 c CB -0.663 41.785 42.510 -0.105 0.000 1.854 22 c HN 1.076 nan 8.230 nan 0.000 0.487 23 K N 4.096 124.451 120.400 -0.074 0.000 2.316 23 K HA 0.645 4.965 4.320 0.000 0.000 0.289 23 K C 0.229 176.780 176.600 -0.082 0.000 1.070 23 K CA 0.075 56.288 56.287 -0.122 0.000 0.928 23 K CB 0.752 33.196 32.500 -0.094 0.000 1.039 23 K HN 0.812 nan 8.250 nan 0.000 0.480 24 A N 3.174 125.914 122.820 -0.133 0.000 2.304 24 A HA 0.610 4.930 4.320 0.000 0.000 0.301 24 A C -0.790 176.730 177.584 -0.108 0.000 1.132 24 A CA -0.424 51.604 52.037 -0.016 0.000 0.819 24 A CB 0.805 19.894 19.000 0.149 0.000 1.094 24 A HN 0.831 nan 8.150 nan 0.000 0.492 25 S N -0.432 115.270 115.700 0.002 0.000 2.552 25 S HA 0.658 5.128 4.470 0.000 0.000 0.272 25 S C 0.167 174.802 174.600 0.058 0.000 1.150 25 S CA 0.162 58.337 58.200 -0.041 0.000 0.849 25 S CB 1.007 64.180 63.200 -0.045 0.000 1.113 25 S HN 2.637 nan 8.310 nan 0.000 0.458 26 G N 0.356 109.172 108.800 0.026 0.000 2.141 26 G HA2 -0.017 3.943 3.960 0.000 0.000 0.231 26 G HA3 -0.017 3.943 3.960 0.000 0.000 0.231 26 G C -0.341 174.666 174.900 0.178 0.000 0.984 26 G CA 0.883 46.021 45.100 0.063 0.000 0.660 26 G HN 2.246 nan 8.290 nan 0.000 0.525 27 Y N -2.833 117.456 120.300 -0.019 0.000 2.750 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 27 Y C -0.111 175.860 175.900 0.118 0.000 1.252 27 Y CA -0.861 57.260 58.100 0.034 0.000 1.064 27 Y CB 0.220 38.660 38.460 -0.034 0.000 1.321 27 Y HN 0.177 nan 8.280 nan 0.000 0.451 28 T N 3.795 118.478 114.554 0.214 0.000 2.848 28 T HA 0.074 4.424 4.350 0.000 0.000 0.283 28 T C 0.656 175.415 174.700 0.099 0.000 0.919 28 T CA 0.007 62.190 62.100 0.138 0.000 1.071 28 T CB -0.475 68.528 68.868 0.225 0.000 0.912 28 T HN 0.595 nan 8.240 nan 0.000 0.570 29 F N 4.101 123.849 119.950 -0.337 0.000 2.063 29 F HA -0.264 4.263 4.527 0.000 0.000 0.298 29 F C 2.588 178.451 175.800 0.105 0.000 1.105 29 F CA 2.419 60.257 58.000 -0.270 0.000 1.215 29 F CB -0.852 38.029 39.000 -0.199 0.000 0.972 29 F HN 0.586 nan 8.300 nan 0.000 0.483 30 T N -3.361 111.232 114.554 0.065 0.000 3.113 30 T HA -0.031 4.320 4.350 0.000 0.000 0.263 30 T C 1.882 176.652 174.700 0.115 0.000 1.143 30 T CA 1.037 63.145 62.100 0.014 0.000 1.090 30 T CB -0.497 68.413 68.868 0.070 0.000 0.922 30 T HN 0.218 nan 8.240 nan 0.000 0.521 31 S N 0.040 115.875 115.700 0.225 0.000 2.528 31 S HA 0.270 4.740 4.470 0.000 0.000 0.219 31 S C -0.523 174.099 174.600 0.037 0.000 0.985 31 S CA -0.187 58.097 58.200 0.141 0.000 0.914 31 S CB -0.143 63.184 63.200 0.211 0.000 0.776 31 S HN 0.636 nan 8.310 nan 0.000 0.526 32 Y N -0.487 119.944 120.300 0.218 0.000 2.462 32 Y HA 0.426 4.976 4.550 0.000 0.000 0.346 32 Y C -0.183 175.873 175.900 0.260 0.000 0.976 32 Y CA -1.852 56.385 58.100 0.229 0.000 1.044 32 Y CB 0.547 39.180 38.460 0.288 0.000 1.230 32 Y HN 0.086 nan 8.280 nan 0.000 0.455 33 W N 2.486 123.972 121.300 0.310 0.000 2.049 33 W HA 0.358 5.018 4.660 0.000 0.000 0.356 33 W C -0.173 176.401 176.519 0.092 0.000 1.323 33 W CA -1.022 56.351 57.345 0.046 0.000 1.336 33 W CB 0.368 29.775 29.460 -0.088 0.000 1.176 33 W HN 0.344 nan 8.180 nan 0.000 0.623 34 M N 1.469 121.202 119.600 0.221 0.000 2.151 34 M HA 0.271 4.751 4.480 0.000 0.000 0.290 34 M C -0.769 175.538 176.300 0.012 0.000 0.965 34 M CA -0.086 55.284 55.300 0.117 0.000 0.930 34 M CB 0.816 33.457 32.600 0.068 0.000 1.560 34 M HN 0.290 nan 8.290 nan 0.000 0.438 35 H N 2.319 121.399 119.070 0.017 0.000 2.488 35 H HA 0.406 4.962 4.556 0.000 0.000 0.347 35 H C -1.386 173.811 175.328 -0.219 0.000 1.174 35 H CA 0.081 56.172 56.048 0.071 0.000 1.307 35 H CB 1.112 31.098 29.762 0.373 0.000 1.517 35 H HN 0.696 nan 8.280 nan 0.000 0.554 36 W N 0.975 122.273 121.300 -0.003 0.000 2.739 36 W HA 0.446 5.106 4.660 0.000 0.000 0.331 36 W C -0.998 175.491 176.519 -0.049 0.000 1.049 36 W CA -0.404 56.913 57.345 -0.047 0.000 1.234 36 W CB 1.530 30.925 29.460 -0.109 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 2.991 123.069 119.914 0.273 0.000 2.789 37 V HA 0.469 4.589 4.120 0.000 0.000 0.311 37 V C -0.560 175.738 176.094 0.341 0.000 1.073 37 V CA -1.605 60.855 62.300 0.267 0.000 0.921 37 V CB 1.976 33.954 31.823 0.259 0.000 1.009 37 V HN 0.402 nan 8.190 nan 0.000 0.426 38 K N 3.350 123.875 120.400 0.209 0.000 2.274 38 K HA 0.558 4.879 4.320 0.000 0.000 0.262 38 K C -0.829 175.817 176.600 0.077 0.000 0.961 38 K CA -0.506 55.811 56.287 0.051 0.000 0.833 38 K CB 1.580 34.109 32.500 0.049 0.000 1.102 38 K HN 0.800 nan 8.250 nan 0.000 0.436 39 Q N 4.888 124.700 119.800 0.020 0.000 2.333 39 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 39 Q C -1.306 174.695 176.000 0.001 0.000 1.007 39 Q CA -0.748 55.107 55.803 0.087 0.000 0.810 39 Q CB 1.332 30.220 28.738 0.251 0.000 1.264 39 Q HN 0.575 nan 8.270 nan 0.000 0.452 40 R N 3.984 124.499 120.500 0.025 0.000 2.686 40 R HA 0.475 4.815 4.340 0.000 0.000 0.286 40 R C -2.608 173.710 176.300 0.030 0.000 0.969 40 R CA -2.114 53.996 56.100 0.017 0.000 0.898 40 R CB 1.899 32.216 30.300 0.028 0.000 1.183 40 R HN 0.526 nan 8.270 nan 0.000 0.456 41 P HA -0.040 nan 4.420 nan 0.000 0.262 41 P C 0.638 177.953 177.300 0.025 0.000 1.182 41 P CA 0.980 64.094 63.100 0.024 0.000 0.761 41 P CB 0.509 32.221 31.700 0.020 0.000 0.795 42 G N 3.184 111.998 108.800 0.022 0.000 2.189 42 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 42 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 42 G C 0.736 175.654 174.900 0.030 0.000 0.975 42 G CA 0.067 45.180 45.100 0.022 0.000 0.644 42 G HN 0.580 nan 8.290 nan 0.000 0.537 43 R N -0.087 120.436 120.500 0.038 0.000 2.629 43 R HA 0.453 4.793 4.340 0.000 0.000 0.386 43 R C 1.887 178.223 176.300 0.059 0.000 1.071 43 R CA 0.451 56.582 56.100 0.052 0.000 1.104 43 R CB 0.301 30.640 30.300 0.064 0.000 1.370 43 R HN 0.969 nan 8.270 nan 0.000 0.574 44 G N 1.849 110.675 108.800 0.042 0.000 2.698 44 G HA2 -0.350 3.610 3.960 0.000 0.000 0.337 44 G HA3 -0.350 3.610 3.960 0.000 0.000 0.337 44 G C -0.095 174.838 174.900 0.057 0.000 1.286 44 G CA 0.347 45.468 45.100 0.035 0.000 1.000 44 G HN 0.201 nan 8.290 nan 0.000 0.547 45 L N 0.310 121.579 121.223 0.075 0.000 2.354 45 L HA 0.745 5.085 4.340 0.000 0.000 0.269 45 L C -0.171 176.799 176.870 0.166 0.000 1.005 45 L CA -0.581 54.332 54.840 0.122 0.000 0.819 45 L CB 2.268 44.396 42.059 0.114 0.000 1.311 45 L HN 0.738 nan 8.230 nan 0.000 0.423 46 E N 1.246 121.568 120.200 0.204 0.000 2.241 46 E HA 0.178 4.528 4.350 0.000 0.000 0.263 46 E C -1.698 175.061 176.600 0.265 0.000 0.882 46 E CA -0.717 55.834 56.400 0.251 0.000 0.769 46 E CB 1.602 31.467 29.700 0.275 0.000 1.185 46 E HN 0.451 nan 8.360 nan 0.000 0.415 47 W N 6.257 127.628 121.300 0.118 0.000 2.253 47 W HA 0.196 4.856 4.660 0.000 0.000 0.322 47 W C 0.009 176.510 176.519 -0.030 0.000 1.342 47 W CA 0.073 57.478 57.345 0.099 0.000 1.218 47 W CB 0.483 30.036 29.460 0.154 0.000 1.205 47 W HN 0.680 nan 8.180 nan 0.000 0.551 48 I N 4.050 124.279 120.570 -0.568 0.000 2.729 48 I HA 0.356 4.526 4.170 0.000 0.000 0.256 48 I C 1.425 176.984 176.117 -0.929 0.000 1.115 48 I CA 0.950 61.770 61.300 -0.799 0.000 1.446 48 I CB -0.337 37.300 38.000 -0.604 0.000 1.176 48 I HN 0.565 nan 8.210 nan 0.000 0.446 49 G N 0.684 108.602 108.800 -1.471 0.000 2.324 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.293 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.293 49 G C -1.673 172.718 174.900 -0.848 0.000 1.297 49 G CA -0.916 43.184 45.100 -1.666 0.000 0.853 49 G HN 0.246 nan 8.290 nan 0.000 0.535 50 R N -1.278 118.865 120.500 -0.594 0.000 2.774 50 R HA 0.864 5.204 4.340 0.000 0.000 0.272 50 R C -1.223 174.794 176.300 -0.471 0.000 1.000 50 R CA -0.972 54.853 56.100 -0.459 0.000 0.906 50 R CB 2.112 31.942 30.300 -0.784 0.000 1.227 50 R HN 0.882 nan 8.270 nan 0.000 0.468 51 I N 0.956 121.337 120.570 -0.314 0.000 2.608 51 I HA 0.358 4.528 4.170 0.000 0.000 0.295 51 I C -1.225 174.759 176.117 -0.221 0.000 1.049 51 I CA -0.921 60.222 61.300 -0.261 0.000 1.063 51 I CB 2.259 40.206 38.000 -0.088 0.000 1.248 51 I HN 0.775 nan 8.210 nan 0.000 0.424 52 D N 8.721 128.980 120.400 -0.234 0.000 2.380 52 D HA 0.322 4.962 4.640 0.000 0.000 0.230 52 D C -1.963 174.320 176.300 -0.027 0.000 1.154 52 D CA -2.336 51.633 54.000 -0.052 0.000 0.859 52 D CB 1.779 42.526 40.800 -0.088 0.000 1.045 52 D HN 0.237 nan 8.370 nan 0.000 0.495 53 P HA -0.086 nan 4.420 nan 0.000 0.226 53 P C -0.071 177.207 177.300 -0.037 0.000 1.146 53 P CA 0.616 63.626 63.100 -0.150 0.000 0.773 53 P CB 0.111 31.441 31.700 -0.616 0.000 0.772 54 N N -0.027 118.680 118.700 0.012 0.000 2.719 54 N HA 0.334 5.074 4.740 0.000 0.000 0.243 54 N C 1.053 176.585 175.510 0.037 0.000 1.104 54 N CA 0.507 53.585 53.050 0.047 0.000 0.981 54 N CB -0.826 37.711 38.487 0.083 0.000 1.290 54 N HN 0.065 nan 8.380 nan 0.000 0.513 55 G N 1.499 110.319 108.800 0.034 0.000 2.238 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 55 G C 0.774 175.680 174.900 0.011 0.000 0.996 55 G CA -0.024 45.089 45.100 0.022 0.000 0.632 55 G HN 1.372 nan 8.290 nan 0.000 0.503 56 G N -0.163 108.639 108.800 0.003 0.000 2.160 56 G HA2 0.232 4.192 3.960 0.000 0.000 0.251 56 G HA3 0.232 4.192 3.960 0.000 0.000 0.251 56 G C 1.250 176.120 174.900 -0.050 0.000 1.008 56 G CA 0.967 46.063 45.100 -0.006 0.000 0.724 56 G HN 2.108 nan 8.290 nan 0.000 0.514 57 G N 0.230 108.981 108.800 -0.081 0.000 2.365 57 G HA2 0.604 4.564 3.960 0.000 0.000 0.249 57 G HA3 0.604 4.564 3.960 0.000 0.000 0.249 57 G C 0.483 175.252 174.900 -0.218 0.000 1.288 57 G CA 1.036 46.061 45.100 -0.124 0.000 0.887 57 G HN 1.394 nan 8.290 nan 0.000 0.524 58 T N -0.445 113.978 114.554 -0.219 0.000 2.912 58 T HA 0.733 5.083 4.350 0.000 0.000 0.288 58 T C -0.500 173.983 174.700 -0.362 0.000 1.030 58 T CA -1.017 60.856 62.100 -0.379 0.000 1.020 58 T CB 2.583 71.173 68.868 -0.464 0.000 1.056 58 T HN 0.413 nan 8.240 nan 0.000 0.480 59 K N 1.317 121.425 120.400 -0.487 0.000 2.541 59 K HA 0.510 4.830 4.320 0.000 0.000 0.250 59 K C -1.688 174.703 176.600 -0.348 0.000 0.950 59 K CA -0.608 55.532 56.287 -0.246 0.000 0.805 59 K CB 1.668 34.086 32.500 -0.137 0.000 1.166 59 K HN 0.636 nan 8.250 nan 0.000 0.430 60 Y N 0.471 120.725 120.300 -0.077 0.000 2.567 60 Y HA 0.296 4.846 4.550 0.000 0.000 0.333 60 Y C 0.508 176.423 175.900 0.024 0.000 1.106 60 Y CA -1.043 56.944 58.100 -0.187 0.000 1.157 60 Y CB 1.106 39.503 38.460 -0.105 0.000 1.277 60 Y HN 0.483 nan 8.280 nan 0.000 0.490 61 N N 2.062 120.863 118.700 0.168 0.000 2.442 61 N HA -0.041 4.699 4.740 0.000 0.000 0.265 61 N C 0.856 176.557 175.510 0.318 0.000 1.138 61 N CA 0.090 53.383 53.050 0.405 0.000 0.956 61 N CB 0.716 39.497 38.487 0.489 0.000 1.067 61 N HN 0.885 nan 8.380 nan 0.000 0.474 62 E N 3.072 123.416 120.200 0.240 0.000 2.273 62 E HA -0.294 4.056 4.350 0.000 0.000 0.198 62 E C 1.114 177.757 176.600 0.071 0.000 1.002 62 E CA 1.189 57.667 56.400 0.130 0.000 0.828 62 E CB -0.030 29.728 29.700 0.097 0.000 0.747 62 E HN 0.641 nan 8.360 nan 0.000 0.491 63 K N 0.074 120.530 120.400 0.094 0.000 2.211 63 K HA -0.087 4.233 4.320 0.000 0.000 0.203 63 K C 0.794 177.227 176.600 -0.277 0.000 1.050 63 K CA 1.079 57.312 56.287 -0.091 0.000 0.945 63 K CB -0.022 32.413 32.500 -0.108 0.000 0.732 63 K HN 0.180 nan 8.250 nan 0.000 0.451 64 F N 0.427 120.379 119.950 0.002 0.000 2.678 64 F HA 0.242 4.769 4.527 0.000 0.000 0.305 64 F C 1.590 177.280 175.800 -0.182 0.000 1.090 64 F CA -0.338 57.633 58.000 -0.050 0.000 1.272 64 F CB 0.396 39.393 39.000 -0.005 0.000 1.060 64 F HN -0.142 nan 8.300 nan 0.000 0.576 65 K N 0.230 120.584 120.400 -0.077 0.000 2.015 65 K HA -0.187 4.133 4.320 0.000 0.000 0.216 65 K C 1.710 178.128 176.600 -0.302 0.000 1.052 65 K CA 2.004 58.124 56.287 -0.278 0.000 0.937 65 K CB -0.345 32.067 32.500 -0.147 0.000 0.719 65 K HN 0.102 nan 8.250 nan 0.000 0.446 66 S N 0.121 115.713 115.700 -0.180 0.000 2.593 66 S HA -0.009 4.461 4.470 0.000 0.000 0.217 66 S C 1.325 175.849 174.600 -0.127 0.000 0.966 66 S CA 0.475 58.584 58.200 -0.151 0.000 0.914 66 S CB 0.316 63.449 63.200 -0.112 0.000 0.776 66 S HN 0.208 nan 8.310 nan 0.000 0.523 67 K N 2.039 122.374 120.400 -0.107 0.000 2.240 67 K HA 0.410 4.730 4.320 0.000 0.000 0.202 67 K C 0.404 176.975 176.600 -0.048 0.000 1.053 67 K CA 0.591 56.852 56.287 -0.044 0.000 0.973 67 K CB 0.006 32.526 32.500 0.033 0.000 0.924 67 K HN 0.142 nan 8.250 nan 0.000 0.477 68 A N 0.124 122.911 122.820 -0.055 0.000 2.325 68 A HA 0.645 4.966 4.320 0.000 0.000 0.333 68 A C -1.035 176.469 177.584 -0.134 0.000 1.155 68 A CA -0.530 51.454 52.037 -0.088 0.000 0.814 68 A CB 1.313 20.297 19.000 -0.027 0.000 1.206 68 A HN 0.197 nan 8.150 nan 0.000 0.482 69 T N 2.940 117.439 114.554 -0.091 0.000 2.847 69 T HA 0.486 4.836 4.350 0.000 0.000 0.291 69 T C -0.541 174.143 174.700 -0.027 0.000 0.998 69 T CA -0.144 61.945 62.100 -0.018 0.000 0.967 69 T CB 0.335 69.162 68.868 -0.067 0.000 0.954 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 L N 4.108 125.373 121.223 0.070 0.000 2.289 70 L HA 0.740 5.080 4.340 0.000 0.000 0.285 70 L C 0.778 177.662 176.870 0.025 0.000 1.049 70 L CA -0.677 54.128 54.840 -0.058 0.000 0.804 70 L CB 1.269 43.245 42.059 -0.139 0.000 1.195 70 L HN 0.734 nan 8.230 nan 0.000 0.428 71 T N -0.160 114.447 114.554 0.089 0.000 2.812 71 T HA 0.789 5.140 4.350 0.000 0.000 0.294 71 T C -0.545 174.327 174.700 0.286 0.000 1.159 71 T CA -0.758 61.433 62.100 0.151 0.000 1.008 71 T CB 2.102 71.043 68.868 0.122 0.000 1.289 71 T HN 0.485 nan 8.240 nan 0.000 0.514 72 V N -1.930 118.160 119.914 0.292 0.000 3.114 72 V HA 0.881 5.001 4.120 0.000 0.000 0.308 72 V C -1.920 174.391 176.094 0.362 0.000 1.168 72 V CA -1.005 61.528 62.300 0.388 0.000 1.015 72 V CB 1.968 34.020 31.823 0.382 0.000 1.050 72 V HN 1.134 nan 8.190 nan 0.000 0.433 73 D N 0.899 121.523 120.400 0.372 0.000 2.420 73 D HA 0.430 5.070 4.640 0.000 0.000 0.255 73 D C 0.767 177.180 176.300 0.189 0.000 1.185 73 D CA -0.447 53.709 54.000 0.259 0.000 0.904 73 D CB 1.832 42.803 40.800 0.284 0.000 1.102 73 D HN 0.626 nan 8.370 nan 0.000 0.534 74 K N 2.559 123.098 120.400 0.232 0.000 2.059 74 K HA -0.135 4.185 4.320 0.000 0.000 0.212 74 K C -0.854 175.789 176.600 0.072 0.000 1.050 74 K CA 1.620 58.052 56.287 0.241 0.000 0.927 74 K CB -0.590 32.034 32.500 0.207 0.000 0.714 74 K HN 0.401 nan 8.250 nan 0.000 0.447 75 P HA -0.157 nan 4.420 nan 0.000 0.216 75 P C 1.100 178.368 177.300 -0.052 0.000 1.150 75 P CA 1.604 64.706 63.100 0.004 0.000 0.837 75 P CB 0.059 31.771 31.700 0.021 0.000 0.786 76 S N -3.034 112.623 115.700 -0.072 0.000 2.556 76 S HA 0.143 4.613 4.470 0.000 0.000 0.216 76 S C 0.752 175.174 174.600 -0.296 0.000 0.970 76 S CA 0.030 58.158 58.200 -0.120 0.000 0.912 76 S CB -0.911 62.265 63.200 -0.040 0.000 0.790 76 S HN -0.056 nan 8.310 nan 0.000 0.504 77 S N 1.141 116.542 115.700 -0.497 0.000 3.549 77 S HA -0.125 4.345 4.470 0.000 0.000 0.366 77 S C -0.069 173.811 174.600 -1.200 0.000 1.012 77 S CA 1.020 58.488 58.200 -1.220 0.000 1.141 77 S CB -1.987 60.735 63.200 -0.796 0.000 0.910 77 S HN 0.806 nan 8.310 nan 0.000 0.471 78 T N 1.491 115.612 114.554 -0.721 0.000 2.824 78 T HA 0.710 5.060 4.350 0.000 0.000 0.282 78 T C -0.001 174.571 174.700 -0.212 0.000 0.993 78 T CA 0.052 61.886 62.100 -0.443 0.000 0.967 78 T CB 1.864 70.476 68.868 -0.427 0.000 0.960 78 T HN 0.496 nan 8.240 nan 0.000 0.441 79 A N 2.960 125.742 122.820 -0.064 0.000 2.324 79 A HA 0.829 5.149 4.320 0.000 0.000 0.330 79 A C -1.457 176.159 177.584 0.052 0.000 1.165 79 A CA -0.608 51.552 52.037 0.206 0.000 0.813 79 A CB 0.548 19.814 19.000 0.443 0.000 1.197 79 A HN 0.810 nan 8.150 nan 0.000 0.484 80 Y N 0.307 120.788 120.300 0.301 0.000 2.524 80 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 80 Y C 0.060 175.769 175.900 -0.320 0.000 1.012 80 Y CA -0.741 57.397 58.100 0.062 0.000 1.068 80 Y CB 2.367 40.827 38.460 -0.000 0.000 1.249 80 Y HN 0.698 nan 8.280 nan 0.000 0.468 81 M N 2.928 122.219 119.600 -0.515 0.000 2.165 81 M HA 0.341 4.821 4.480 0.000 0.000 0.283 81 M C -1.839 174.190 176.300 -0.452 0.000 0.978 81 M CA -0.424 54.398 55.300 -0.797 0.000 0.948 81 M CB 1.688 33.272 32.600 -1.693 0.000 1.599 81 M HN 0.757 nan 8.290 nan 0.000 0.450 82 Q N 4.780 124.404 119.800 -0.294 0.000 2.256 82 Q HA 0.604 4.945 4.340 0.000 0.000 0.257 82 Q C -1.910 173.962 176.000 -0.213 0.000 0.936 82 Q CA -0.558 55.118 55.803 -0.212 0.000 0.903 82 Q CB 1.541 30.193 28.738 -0.144 0.000 1.263 82 Q HN 0.817 nan 8.270 nan 0.000 0.440 83 L N 2.844 123.950 121.223 -0.195 0.000 2.333 83 L HA 0.465 4.805 4.340 0.000 0.000 0.280 83 L C -0.181 176.631 176.870 -0.097 0.000 1.004 83 L CA -0.592 54.155 54.840 -0.154 0.000 0.820 83 L CB 1.868 43.807 42.059 -0.200 0.000 1.247 83 L HN 0.678 nan 8.230 nan 0.000 0.416 84 S N 0.118 115.775 115.700 -0.073 0.000 2.704 84 S HA 0.541 5.011 4.470 0.000 0.000 0.305 84 S C 0.226 174.801 174.600 -0.042 0.000 1.107 84 S CA -0.641 57.523 58.200 -0.059 0.000 0.993 84 S CB 1.751 64.912 63.200 -0.066 0.000 1.110 84 S HN 0.583 nan 8.310 nan 0.000 0.534 85 S N 0.131 115.809 115.700 -0.036 0.000 3.550 85 S HA -0.126 4.344 4.470 0.000 0.000 0.372 85 S C 0.196 174.785 174.600 -0.017 0.000 0.966 85 S CA 0.254 58.437 58.200 -0.028 0.000 1.229 85 S CB -2.048 61.132 63.200 -0.035 0.000 0.917 85 S HN 0.645 nan 8.310 nan 0.000 0.496 86 L N 1.458 122.674 121.223 -0.010 0.000 2.525 86 L HA 0.272 4.612 4.340 0.000 0.000 0.278 86 L C 1.205 178.083 176.870 0.012 0.000 1.218 86 L CA 0.601 55.445 54.840 0.007 0.000 0.878 86 L CB 0.206 42.272 42.059 0.011 0.000 1.127 86 L HN 0.575 nan 8.230 nan 0.000 0.492 87 T N -2.446 112.123 114.554 0.025 0.000 2.864 87 T HA 0.255 4.605 4.350 0.000 0.000 0.289 87 T C 0.911 175.634 174.700 0.039 0.000 1.082 87 T CA -0.158 61.956 62.100 0.023 0.000 1.009 87 T CB 1.541 70.416 68.868 0.012 0.000 1.234 87 T HN 0.552 nan 8.240 nan 0.000 0.526 88 S N -0.207 115.513 115.700 0.033 0.000 2.440 88 S HA -0.118 4.352 4.470 0.000 0.000 0.238 88 S C 1.423 176.054 174.600 0.051 0.000 1.010 88 S CA 0.807 59.031 58.200 0.039 0.000 0.972 88 S CB -0.664 62.553 63.200 0.029 0.000 0.774 88 S HN 0.695 nan 8.310 nan 0.000 0.501 89 E N 1.589 121.818 120.200 0.049 0.000 2.268 89 E HA -0.068 4.282 4.350 0.000 0.000 0.195 89 E C 0.951 177.616 176.600 0.107 0.000 0.995 89 E CA 0.775 57.211 56.400 0.061 0.000 0.836 89 E CB -0.305 29.417 29.700 0.037 0.000 0.763 89 E HN 0.662 nan 8.360 nan 0.000 0.491 90 D N 0.261 120.737 120.400 0.126 0.000 2.347 90 D HA -0.000 4.640 4.640 0.000 0.000 0.213 90 D C 0.093 176.535 176.300 0.238 0.000 0.985 90 D CA 0.194 54.325 54.000 0.219 0.000 0.879 90 D CB 0.147 41.055 40.800 0.180 0.000 0.919 90 D HN -0.129 nan 8.370 nan 0.000 0.526 91 S N 0.785 116.568 115.700 0.138 0.000 2.509 91 S HA 0.435 4.905 4.470 0.000 0.000 0.287 91 S C 0.324 174.953 174.600 0.048 0.000 1.248 91 S CA -0.245 58.018 58.200 0.105 0.000 1.089 91 S CB 0.821 64.061 63.200 0.066 0.000 0.900 91 S HN 0.351 nan 8.310 nan 0.000 0.496 92 A N 3.374 126.190 122.820 -0.007 0.000 2.438 92 A HA 0.644 4.964 4.320 0.000 0.000 0.301 92 A C -1.398 176.032 177.584 -0.257 0.000 1.101 92 A CA -0.721 51.206 52.037 -0.184 0.000 0.621 92 A CB 0.608 19.385 19.000 -0.372 0.000 1.350 92 A HN 0.500 nan 8.150 nan 0.000 0.496 93 V N 0.704 120.442 119.914 -0.294 0.000 2.427 93 V HA 0.545 4.665 4.120 0.000 0.000 0.286 93 V C -1.236 174.591 176.094 -0.445 0.000 1.034 93 V CA -0.143 61.996 62.300 -0.268 0.000 0.893 93 V CB 0.869 32.589 31.823 -0.172 0.000 0.982 93 V HN 0.658 nan 8.190 nan 0.000 0.452 94 Y N 3.801 124.009 120.300 -0.154 0.000 2.377 94 Y HA 0.674 5.225 4.550 0.000 0.000 0.339 94 Y C -0.434 175.371 175.900 -0.157 0.000 1.011 94 Y CA -0.638 57.457 58.100 -0.008 0.000 1.093 94 Y CB 1.641 40.184 38.460 0.138 0.000 1.201 94 Y HN 0.529 nan 8.280 nan 0.000 0.455 95 Y N 1.054 121.549 120.300 0.325 0.000 2.524 95 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 95 Y C -0.077 175.715 175.900 -0.180 0.000 1.012 95 Y CA -1.363 56.817 58.100 0.134 0.000 1.068 95 Y CB 1.558 40.155 38.460 0.228 0.000 1.249 95 Y HN 0.719 nan 8.280 nan 0.000 0.468 96 c N 0.548 118.953 118.600 -0.326 0.000 2.435 96 c HA 1.012 5.582 4.570 0.000 0.000 0.333 96 c C -0.286 173.488 174.090 -0.527 0.000 1.202 96 c CA -0.813 55.019 56.329 -0.828 0.000 1.830 96 c CB 0.282 41.989 42.510 -1.338 0.000 2.326 96 c HN 1.012 nan 8.230 nan 0.000 0.507 97 A N 3.433 125.917 122.820 -0.560 0.000 2.437 97 A HA 0.780 5.101 4.320 0.000 0.000 0.293 97 A C -0.299 177.248 177.584 -0.061 0.000 1.038 97 A CA -0.708 50.977 52.037 -0.587 0.000 0.708 97 A CB 0.867 18.855 19.000 -1.687 0.000 1.251 97 A HN 1.178 nan 8.150 nan 0.000 0.409 98 R N 1.993 122.534 120.500 0.068 0.000 2.560 98 R HA 0.774 5.114 4.340 0.000 0.000 0.270 98 R C -0.305 176.210 176.300 0.360 0.000 1.074 98 R CA -0.404 55.828 56.100 0.220 0.000 1.140 98 R CB 0.887 31.216 30.300 0.047 0.000 1.073 98 R HN 0.749 nan 8.270 nan 0.000 0.527 99 M N 3.201 123.060 119.600 0.431 0.000 2.324 99 M HA 0.273 4.753 4.480 0.000 0.000 0.288 99 M C -1.822 174.607 176.300 0.214 0.000 1.097 99 M CA -0.717 54.750 55.300 0.278 0.000 0.928 99 M CB 2.006 34.716 32.600 0.183 0.000 1.648 99 M HN 0.806 nan 8.290 nan 0.000 0.460 100 W N 6.638 127.736 121.300 -0.336 0.000 2.272 100 W HA 0.243 4.903 4.660 0.000 0.000 0.318 100 W C -1.311 174.802 176.519 -0.676 0.000 1.255 100 W CA -0.060 56.823 57.345 -0.771 0.000 1.200 100 W CB 0.732 29.441 29.460 -1.253 0.000 1.170 100 W HN 0.906 nan 8.180 nan 0.000 0.549 101 Y N 3.292 122.745 120.300 -1.413 0.000 2.610 101 Y HA 0.286 4.837 4.550 0.000 0.000 0.254 101 Y C -0.786 174.357 175.900 -1.262 0.000 1.110 101 Y CA -0.804 56.531 58.100 -1.276 0.000 1.238 101 Y CB -0.970 36.493 38.460 -1.661 0.000 1.322 101 Y HN 0.273 nan 8.280 nan 0.000 0.547 102 Y N 2.848 121.917 120.300 -2.052 0.000 2.627 102 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 102 Y C 1.301 176.857 175.900 -0.574 0.000 1.099 102 Y CA 0.828 58.163 58.100 -1.274 0.000 1.408 102 Y CB 0.479 38.074 38.460 -1.442 0.000 1.247 102 Y HN 0.558 nan 8.280 nan 0.000 0.506 103 G N 1.831 110.395 108.800 -0.394 0.000 2.254 103 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 103 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 103 G C 0.291 175.070 174.900 -0.203 0.000 1.003 103 G CA 0.176 45.173 45.100 -0.173 0.000 0.622 103 G HN 0.791 nan 8.290 nan 0.000 0.507 104 T N -1.306 113.054 114.554 -0.322 0.000 2.700 104 T HA 0.610 4.960 4.350 0.000 0.000 0.307 104 T C -2.002 172.425 174.700 -0.456 0.000 1.580 104 T CA -0.363 61.576 62.100 -0.269 0.000 0.992 104 T CB 1.129 70.042 68.868 0.074 0.000 1.577 104 T HN 0.611 nan 8.240 nan 0.000 0.496 105 Y N 1.268 121.607 120.300 0.065 0.000 2.524 105 Y HA 0.769 5.319 4.550 0.000 0.000 0.344 105 Y C -0.722 175.248 175.900 0.116 0.000 1.012 105 Y CA -0.704 57.380 58.100 -0.026 0.000 1.068 105 Y CB 2.004 40.447 38.460 -0.029 0.000 1.249 105 Y HN 0.779 nan 8.280 nan 0.000 0.468 106 Y N -0.883 119.542 120.300 0.208 0.000 2.452 106 Y HA 0.526 5.076 4.550 0.000 0.000 0.323 106 Y C -2.196 173.785 175.900 0.136 0.000 1.244 106 Y CA -2.290 55.899 58.100 0.148 0.000 1.158 106 Y CB -0.200 38.358 38.460 0.163 0.000 1.332 106 Y HN 0.413 nan 8.280 nan 0.000 0.456 107 F N 3.261 123.453 119.950 0.404 0.000 2.380 107 F HA 0.447 4.974 4.527 0.000 0.000 0.325 107 F C 0.927 176.982 175.800 0.424 0.000 1.136 107 F CA 0.920 59.134 58.000 0.357 0.000 1.171 107 F CB 1.073 40.301 39.000 0.380 0.000 1.230 107 F HN 0.814 nan 8.300 nan 0.000 0.554 108 D N -0.907 119.834 120.400 0.567 0.000 2.757 108 D HA 0.023 4.663 4.640 0.000 0.000 0.142 108 D C -0.797 175.567 176.300 0.106 0.000 1.491 108 D CA 0.080 54.233 54.000 0.256 0.000 1.531 108 D CB -0.416 40.483 40.800 0.165 0.000 1.709 108 D HN 0.280 nan 8.370 nan 0.000 0.246 109 Y N -0.056 120.388 120.300 0.240 0.000 2.316 109 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 109 Y C -0.296 175.770 175.900 0.277 0.000 1.083 109 Y CA -0.454 57.765 58.100 0.198 0.000 1.206 109 Y CB 0.900 39.373 38.460 0.021 0.000 1.195 109 Y HN 0.039 nan 8.280 nan 0.000 0.497 110 W N 1.073 122.445 121.300 0.121 0.000 2.781 110 W HA 0.638 5.298 4.660 0.000 0.000 0.345 110 W C 0.365 176.951 176.519 0.112 0.000 1.085 110 W CA -1.312 56.073 57.345 0.067 0.000 1.198 110 W CB 1.352 30.780 29.460 -0.054 0.000 1.423 110 W HN 0.673 nan 8.180 nan 0.000 0.532 111 G N 1.216 110.193 108.800 0.294 0.000 2.651 111 G HA2 0.171 4.131 3.960 0.000 0.000 0.260 111 G HA3 0.171 4.131 3.960 0.000 0.000 0.260 111 G C 0.644 175.760 174.900 0.360 0.000 1.216 111 G CA -0.314 44.928 45.100 0.236 0.000 0.913 111 G HN 0.535 nan 8.290 nan 0.000 0.535 112 Q N -0.212 119.735 119.800 0.246 0.000 2.432 112 Q HA 0.240 4.580 4.340 0.000 0.000 0.205 112 Q C 0.835 176.972 176.000 0.229 0.000 0.945 112 Q CA 0.989 56.938 55.803 0.242 0.000 0.924 112 Q CB -0.203 28.619 28.738 0.140 0.000 1.016 112 Q HN 1.798 nan 8.270 nan 0.000 0.503 113 G N 0.415 109.260 108.800 0.075 0.000 2.719 113 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 113 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 113 G C -0.879 173.920 174.900 -0.168 0.000 1.201 113 G CA -0.238 44.604 45.100 -0.429 0.000 0.768 113 G HN 0.219 nan 8.290 nan 0.000 0.629 114 T N 1.865 116.340 114.554 -0.131 0.000 2.812 114 T HA 0.659 5.009 4.350 0.000 0.000 0.282 114 T C 0.294 175.013 174.700 0.031 0.000 0.990 114 T CA -0.201 61.907 62.100 0.013 0.000 0.960 114 T CB 1.699 70.633 68.868 0.110 0.000 0.948 114 T HN 0.766 nan 8.240 nan 0.000 0.438 115 T N 3.785 118.357 114.554 0.030 0.000 2.780 115 T HA 0.488 4.838 4.350 0.000 0.000 0.294 115 T C -0.428 174.327 174.700 0.093 0.000 0.949 115 T CA -0.432 61.692 62.100 0.040 0.000 1.074 115 T CB 0.374 69.256 68.868 0.023 0.000 0.910 115 T HN 0.346 nan 8.240 nan 0.000 0.501 116 L N 3.934 125.240 121.223 0.137 0.000 2.333 116 L HA 0.624 4.964 4.340 0.000 0.000 0.280 116 L C -0.477 176.461 176.870 0.113 0.000 1.004 116 L CA -0.022 54.912 54.840 0.156 0.000 0.820 116 L CB 1.911 44.137 42.059 0.277 0.000 1.247 116 L HN 0.542 nan 8.230 nan 0.000 0.416 117 T N 4.610 119.211 114.554 0.079 0.000 2.815 117 T HA 0.456 4.806 4.350 0.000 0.000 0.289 117 T C -0.679 174.054 174.700 0.054 0.000 1.000 117 T CA -0.363 61.773 62.100 0.061 0.000 0.958 117 T CB 1.328 70.222 68.868 0.043 0.000 0.944 117 T HN 0.336 nan 8.240 nan 0.000 0.442 118 V N 3.672 123.620 119.914 0.056 0.000 2.353 118 V HA 0.526 4.646 4.120 0.000 0.000 0.264 118 V C 0.354 176.467 176.094 0.032 0.000 1.049 118 V CA -0.259 62.067 62.300 0.044 0.000 0.896 118 V CB 0.853 32.705 31.823 0.048 0.000 1.025 118 V HN 0.881 nan 8.190 nan 0.000 0.475 119 S N 3.819 119.535 115.700 0.025 0.000 2.557 119 S HA 0.535 5.006 4.470 0.000 0.000 0.291 119 S C -0.161 174.447 174.600 0.015 0.000 1.116 119 S CA -0.478 57.734 58.200 0.020 0.000 0.992 119 S CB 1.713 64.925 63.200 0.020 0.000 1.028 119 S HN 0.651 nan 8.310 nan 0.000 0.484 120 S N 3.067 118.775 115.700 0.013 0.000 2.548 120 S HA 0.473 4.943 4.470 0.000 0.000 0.277 120 S C 0.284 174.888 174.600 0.008 0.000 1.315 120 S CA -0.412 57.794 58.200 0.009 0.000 1.050 120 S CB 0.917 64.121 63.200 0.008 0.000 0.918 120 S HN 0.947 nan 8.310 nan 0.000 0.497 121 A N 3.199 126.023 122.820 0.006 0.000 2.475 121 A HA 0.563 4.884 4.320 0.000 0.000 0.293 121 A C 0.925 178.512 177.584 0.005 0.000 1.252 121 A CA -0.427 51.613 52.037 0.006 0.000 0.920 121 A CB -0.787 18.216 19.000 0.004 0.000 1.125 121 A HN 1.067 nan 8.150 nan 0.000 0.528 122 A N 0.000 122.823 122.820 0.006 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.040 52.037 0.005 0.000 0.836 122 A CB 0.000 19.003 19.000 0.006 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486