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 1oaz_1_J 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 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 2.794 122.612 119.914 -0.160 0.000 2.529 2 V HA 0.155 4.274 4.120 -0.000 0.000 0.292 2 V C 0.005 175.985 176.094 -0.190 0.000 1.028 2 V CA 1.091 63.186 62.300 -0.341 0.000 1.074 2 V CB 1.048 32.227 31.823 -1.073 0.000 0.958 2 V HN 0.195 nan 8.190 nan 0.000 0.481 3 Q N 4.019 123.808 119.800 -0.018 0.000 2.340 3 Q HA 0.618 4.957 4.340 -0.000 0.000 0.276 3 Q C -1.644 174.423 176.000 0.111 0.000 1.048 3 Q CA -0.704 55.149 55.803 0.083 0.000 0.832 3 Q CB 2.579 31.365 28.738 0.079 0.000 1.373 3 Q HN 0.647 nan 8.270 nan 0.000 0.409 4 L N 2.554 123.852 121.223 0.126 0.000 2.342 4 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 4 L C -0.715 176.204 176.870 0.082 0.000 0.997 4 L CA -0.480 54.420 54.840 0.100 0.000 0.838 4 L CB 1.666 43.779 42.059 0.090 0.000 1.224 4 L HN 0.402 nan 8.230 nan 0.000 0.416 5 Q N 3.287 123.121 119.800 0.056 0.000 2.331 5 Q HA 0.462 4.802 4.340 -0.000 0.000 0.267 5 Q C -1.127 174.896 176.000 0.037 0.000 1.006 5 Q CA -0.509 55.326 55.803 0.052 0.000 0.818 5 Q CB 3.255 32.021 28.738 0.047 0.000 1.276 5 Q HN 0.604 nan 8.270 nan 0.000 0.450 6 Q N 0.230 120.061 119.800 0.051 0.000 2.252 6 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 6 Q C 0.070 176.113 176.000 0.071 0.000 1.020 6 Q CA -0.607 55.236 55.803 0.067 0.000 0.913 6 Q CB 1.424 30.215 28.738 0.089 0.000 1.286 6 Q HN 0.725 nan 8.270 nan 0.000 0.480 7 S N -0.629 115.124 115.700 0.089 0.000 2.606 7 S HA 0.412 4.882 4.470 -0.000 0.000 0.257 7 S C 0.550 175.191 174.600 0.068 0.000 1.327 7 S CA -0.473 57.772 58.200 0.075 0.000 0.984 7 S CB 0.308 63.559 63.200 0.085 0.000 0.941 7 S HN 0.688 nan 8.310 nan 0.000 0.576 8 G N -0.539 108.294 108.800 0.056 0.000 2.653 8 G HA2 0.503 4.463 3.960 -0.000 0.000 0.265 8 G HA3 0.503 4.463 3.960 -0.000 0.000 0.265 8 G C 0.043 174.973 174.900 0.050 0.000 1.237 8 G CA -0.557 44.571 45.100 0.048 0.000 0.946 8 G HN 1.271 nan 8.290 nan 0.000 0.522 9 A N 0.355 123.200 122.820 0.042 0.000 2.438 9 A HA 0.405 4.724 4.320 -0.000 0.000 0.280 9 A C 0.609 178.218 177.584 0.041 0.000 1.160 9 A CA -0.047 52.016 52.037 0.042 0.000 0.821 9 A CB -0.031 18.989 19.000 0.034 0.000 1.101 9 A HN 0.558 nan 8.150 nan 0.000 0.515 10 E N 1.227 121.456 120.200 0.049 0.000 2.312 10 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 10 E C -0.894 175.729 176.600 0.038 0.000 1.122 10 E CA -0.501 55.924 56.400 0.042 0.000 0.922 10 E CB 1.763 31.491 29.700 0.046 0.000 1.109 10 E HN 0.598 nan 8.360 nan 0.000 0.442 11 L N 1.836 123.078 121.223 0.031 0.000 2.491 11 L HA 0.312 4.652 4.340 -0.000 0.000 0.267 11 L C -1.168 175.715 176.870 0.022 0.000 0.971 11 L CA -0.689 54.167 54.840 0.027 0.000 0.857 11 L CB 1.525 43.598 42.059 0.022 0.000 1.226 11 L HN 0.327 nan 8.230 nan 0.000 0.408 12 V N 1.237 121.165 119.914 0.023 0.000 2.962 12 V HA 0.600 4.720 4.120 -0.000 0.000 0.313 12 V C -0.493 175.610 176.094 0.014 0.000 1.099 12 V CA -1.085 61.224 62.300 0.016 0.000 0.971 12 V CB 2.116 33.948 31.823 0.014 0.000 1.028 12 V HN 0.661 nan 8.190 nan 0.000 0.430 13 K N 2.697 123.102 120.400 0.007 0.000 2.154 13 K HA 0.558 4.877 4.320 -0.000 0.000 0.264 13 K C -2.662 173.941 176.600 0.004 0.000 1.008 13 K CA -1.628 54.662 56.287 0.005 0.000 0.937 13 K CB 0.760 33.261 32.500 0.001 0.000 1.002 13 K HN 0.567 nan 8.250 nan 0.000 0.469 14 P HA 0.061 nan 4.420 nan 0.000 0.271 14 P C 0.419 177.716 177.300 -0.005 0.000 1.216 14 P CA 0.394 63.495 63.100 0.002 0.000 0.771 14 P CB 0.905 32.607 31.700 0.003 0.000 0.864 15 G N 1.271 110.065 108.800 -0.009 0.000 2.258 15 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.233 15 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.233 15 G C 0.473 175.361 174.900 -0.019 0.000 1.006 15 G CA 0.102 45.193 45.100 -0.015 0.000 0.620 15 G HN 0.844 nan 8.290 nan 0.000 0.511 16 A N -0.135 122.675 122.820 -0.017 0.000 2.257 16 A HA 0.889 5.209 4.320 -0.000 0.000 0.290 16 A C 0.638 178.204 177.584 -0.029 0.000 1.201 16 A CA 0.902 52.926 52.037 -0.021 0.000 0.863 16 A CB 0.809 19.800 19.000 -0.016 0.000 1.256 16 A HN 1.043 nan 8.150 nan 0.000 0.506 17 S N -2.260 113.419 115.700 -0.035 0.000 2.648 17 S HA 0.687 5.157 4.470 -0.000 0.000 0.305 17 S C -1.140 173.432 174.600 -0.047 0.000 1.094 17 S CA -0.435 57.737 58.200 -0.048 0.000 0.983 17 S CB 1.694 64.859 63.200 -0.058 0.000 1.101 17 S HN 1.278 nan 8.310 nan 0.000 0.514 18 V N 1.756 121.632 119.914 -0.064 0.000 2.932 18 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 18 V C -1.589 174.454 176.094 -0.086 0.000 1.147 18 V CA -0.652 61.612 62.300 -0.059 0.000 0.951 18 V CB 2.020 33.815 31.823 -0.046 0.000 1.031 18 V HN 0.806 nan 8.190 nan 0.000 0.426 19 K N 6.419 126.785 120.400 -0.056 0.000 2.339 19 K HA 0.620 4.940 4.320 -0.000 0.000 0.264 19 K C -1.523 175.087 176.600 0.017 0.000 0.986 19 K CA -0.626 55.635 56.287 -0.043 0.000 0.866 19 K CB 1.234 33.713 32.500 -0.034 0.000 1.103 19 K HN 0.713 nan 8.250 nan 0.000 0.441 20 L N 3.685 124.894 121.223 -0.024 0.000 2.282 20 L HA 0.333 4.672 4.340 -0.000 0.000 0.288 20 L C 0.399 177.370 176.870 0.167 0.000 1.033 20 L CA -0.720 54.151 54.840 0.053 0.000 0.807 20 L CB 1.602 43.660 42.059 -0.002 0.000 1.209 20 L HN 0.681 nan 8.230 nan 0.000 0.423 21 S N 1.039 116.857 115.700 0.196 0.000 2.713 21 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 21 S C -0.327 174.359 174.600 0.143 0.000 1.161 21 S CA -0.757 57.475 58.200 0.053 0.000 0.999 21 S CB 1.982 65.179 63.200 -0.006 0.000 1.039 21 S HN 0.738 nan 8.310 nan 0.000 0.548 22 c N 1.869 120.460 118.600 -0.015 0.000 3.384 22 c HA 0.524 5.094 4.570 -0.000 0.000 0.294 22 c C -0.489 173.557 174.090 -0.074 0.000 1.062 22 c CA -0.692 55.634 56.329 -0.006 0.000 1.325 22 c CB -0.950 41.538 42.510 -0.036 0.000 1.793 22 c HN 1.073 nan 8.230 nan 0.000 0.563 23 K N 3.223 123.577 120.400 -0.077 0.000 2.472 23 K HA 0.485 4.804 4.320 -0.000 0.000 0.280 23 K C 0.097 176.670 176.600 -0.046 0.000 1.028 23 K CA 0.728 56.955 56.287 -0.100 0.000 1.045 23 K CB 0.475 32.938 32.500 -0.061 0.000 0.902 23 K HN 0.819 nan 8.250 nan 0.000 0.478 24 A N 3.839 126.604 122.820 -0.092 0.000 2.318 24 A HA 0.646 4.966 4.320 -0.000 0.000 0.324 24 A C -0.932 176.618 177.584 -0.056 0.000 1.170 24 A CA -0.362 51.703 52.037 0.047 0.000 0.810 24 A CB 0.893 20.024 19.000 0.220 0.000 1.198 24 A HN 0.866 nan 8.150 nan 0.000 0.484 25 S N 0.448 116.181 115.700 0.055 0.000 2.607 25 S HA 0.760 5.230 4.470 -0.000 0.000 0.273 25 S C 0.462 175.134 174.600 0.120 0.000 1.148 25 S CA 0.017 58.222 58.200 0.008 0.000 0.833 25 S CB 1.174 64.377 63.200 0.004 0.000 1.130 25 S HN 2.570 nan 8.310 nan 0.000 0.470 26 G N -0.075 108.767 108.800 0.071 0.000 2.159 26 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.256 26 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.256 26 G C -0.282 174.738 174.900 0.200 0.000 0.977 26 G CA 1.055 46.218 45.100 0.104 0.000 0.652 26 G HN 2.172 nan 8.290 nan 0.000 0.531 27 Y N -2.501 117.805 120.300 0.011 0.000 2.677 27 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 27 Y C -0.087 175.892 175.900 0.133 0.000 1.196 27 Y CA -0.955 57.178 58.100 0.054 0.000 1.059 27 Y CB 0.246 38.704 38.460 -0.003 0.000 1.315 27 Y HN 0.190 nan 8.280 nan 0.000 0.455 28 T N 3.859 118.501 114.554 0.146 0.000 2.761 28 T HA 0.037 4.386 4.350 -0.000 0.000 0.287 28 T C 0.574 175.292 174.700 0.030 0.000 0.931 28 T CA 0.123 62.271 62.100 0.081 0.000 1.164 28 T CB -0.212 68.752 68.868 0.160 0.000 0.876 28 T HN 0.620 nan 8.240 nan 0.000 0.534 29 F N 3.976 123.760 119.950 -0.275 0.000 2.161 29 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 29 F C 2.397 178.259 175.800 0.104 0.000 1.089 29 F CA 1.679 59.542 58.000 -0.228 0.000 1.282 29 F CB -0.484 38.414 39.000 -0.171 0.000 1.010 29 F HN 0.582 nan 8.300 nan 0.000 0.485 30 T N -3.238 111.324 114.554 0.014 0.000 3.272 30 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 30 T C 1.203 175.944 174.700 0.068 0.000 1.082 30 T CA 0.575 62.655 62.100 -0.034 0.000 0.968 30 T CB -0.420 68.480 68.868 0.052 0.000 1.015 30 T HN 0.151 nan 8.240 nan 0.000 0.563 31 S N -0.096 115.693 115.700 0.148 0.000 2.559 31 S HA 0.368 4.838 4.470 -0.000 0.000 0.226 31 S C -0.818 173.703 174.600 -0.132 0.000 1.000 31 S CA -0.546 57.697 58.200 0.071 0.000 0.948 31 S CB 0.056 63.269 63.200 0.022 0.000 0.870 31 S HN 0.639 nan 8.310 nan 0.000 0.497 32 Y N -0.267 120.185 120.300 0.254 0.000 2.470 32 Y HA 0.416 4.966 4.550 -0.000 0.000 0.341 32 Y C -0.567 175.509 175.900 0.294 0.000 1.021 32 Y CA -1.611 56.636 58.100 0.245 0.000 1.025 32 Y CB 0.673 39.256 38.460 0.206 0.000 1.266 32 Y HN 0.106 nan 8.280 nan 0.000 0.448 33 W N 2.836 124.292 121.300 0.260 0.000 2.034 33 W HA 0.355 5.014 4.660 -0.001 0.000 0.357 33 W C -0.069 176.542 176.519 0.154 0.000 1.326 33 W CA -0.972 56.414 57.345 0.068 0.000 1.318 33 W CB 0.240 29.706 29.460 0.010 0.000 1.193 33 W HN 0.370 nan 8.180 nan 0.000 0.620 34 M N 1.517 121.309 119.600 0.320 0.000 2.134 34 M HA 0.206 4.685 4.480 -0.000 0.000 0.249 34 M C -1.234 175.181 176.300 0.191 0.000 0.955 34 M CA -0.250 55.196 55.300 0.242 0.000 1.037 34 M CB 0.224 32.939 32.600 0.191 0.000 2.110 34 M HN 0.333 nan 8.290 nan 0.000 0.449 35 H N 1.617 120.756 119.070 0.115 0.000 2.581 35 H HA 0.643 5.199 4.556 -0.000 0.000 0.369 35 H C -1.375 173.917 175.328 -0.060 0.000 1.351 35 H CA 0.626 56.790 56.048 0.194 0.000 1.434 35 H CB 0.677 30.681 29.762 0.404 0.000 1.558 35 H HN 0.681 nan 8.280 nan 0.000 0.608 36 W N -0.050 121.318 121.300 0.114 0.000 3.042 36 W HA 0.530 5.189 4.660 -0.001 0.000 0.337 36 W C -1.410 175.122 176.519 0.020 0.000 1.086 36 W CA -0.469 56.888 57.345 0.019 0.000 1.236 36 W CB 1.382 30.809 29.460 -0.055 0.000 1.381 36 W HN 0.253 nan 8.180 nan 0.000 0.472 37 V N 2.660 122.748 119.914 0.290 0.000 2.864 37 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 37 V C -0.537 175.744 176.094 0.312 0.000 1.073 37 V CA -1.588 60.877 62.300 0.275 0.000 0.956 37 V CB 2.076 34.082 31.823 0.304 0.000 1.023 37 V HN 0.367 nan 8.190 nan 0.000 0.435 38 K N 2.523 123.030 120.400 0.178 0.000 2.358 38 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 38 K C -0.970 175.668 176.600 0.063 0.000 0.956 38 K CA -0.506 55.793 56.287 0.020 0.000 0.834 38 K CB 1.611 34.114 32.500 0.006 0.000 1.102 38 K HN 0.818 nan 8.250 nan 0.000 0.431 39 Q N 4.757 124.572 119.800 0.026 0.000 2.381 39 Q HA 0.294 4.634 4.340 -0.000 0.000 0.263 39 Q C -1.273 174.730 176.000 0.006 0.000 1.030 39 Q CA -0.683 55.176 55.803 0.094 0.000 0.772 39 Q CB 1.122 30.025 28.738 0.275 0.000 1.232 39 Q HN 0.479 nan 8.270 nan 0.000 0.476 40 R N 3.444 123.955 120.500 0.018 0.000 2.668 40 R HA 0.509 4.849 4.340 -0.000 0.000 0.279 40 R C -2.434 173.882 176.300 0.026 0.000 0.976 40 R CA -2.052 54.054 56.100 0.010 0.000 0.978 40 R CB 1.214 31.527 30.300 0.022 0.000 1.133 40 R HN 0.498 nan 8.270 nan 0.000 0.484 41 P HA 0.040 nan 4.420 nan 0.000 0.262 41 P C 0.141 177.455 177.300 0.023 0.000 1.199 41 P CA 0.845 63.958 63.100 0.021 0.000 0.763 41 P CB 0.612 32.322 31.700 0.017 0.000 0.790 42 G N 3.154 111.967 108.800 0.022 0.000 2.143 42 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 42 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 42 G C 0.944 175.862 174.900 0.030 0.000 0.991 42 G CA 0.049 45.162 45.100 0.022 0.000 0.689 42 G HN 0.504 nan 8.290 nan 0.000 0.522 43 R N -0.737 119.786 120.500 0.038 0.000 2.509 43 R HA 0.495 4.834 4.340 -0.000 0.000 0.297 43 R C 1.954 178.288 176.300 0.058 0.000 0.951 43 R CA 1.497 57.628 56.100 0.052 0.000 1.103 43 R CB 0.289 30.626 30.300 0.063 0.000 1.283 43 R HN 1.472 nan 8.270 nan 0.000 0.534 44 G N 0.775 109.601 108.800 0.044 0.000 2.543 44 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.286 44 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.286 44 G C -0.462 174.474 174.900 0.062 0.000 1.153 44 G CA 0.197 45.320 45.100 0.039 0.000 0.968 44 G HN 0.128 nan 8.290 nan 0.000 0.544 45 L N 0.339 121.610 121.223 0.080 0.000 2.323 45 L HA 0.812 5.152 4.340 -0.000 0.000 0.265 45 L C -0.142 176.824 176.870 0.160 0.000 1.012 45 L CA -0.686 54.229 54.840 0.124 0.000 0.820 45 L CB 2.249 44.380 42.059 0.120 0.000 1.334 45 L HN 0.626 nan 8.230 nan 0.000 0.427 46 E N 0.973 121.285 120.200 0.188 0.000 2.317 46 E HA 0.102 4.452 4.350 -0.000 0.000 0.270 46 E C -1.868 174.846 176.600 0.189 0.000 0.899 46 E CA -0.599 55.928 56.400 0.213 0.000 0.814 46 E CB 1.947 31.782 29.700 0.225 0.000 1.296 46 E HN 0.425 nan 8.360 nan 0.000 0.404 47 W N 5.998 127.344 121.300 0.077 0.000 2.251 47 W HA 0.143 4.802 4.660 -0.001 0.000 0.327 47 W C 0.082 176.543 176.519 -0.096 0.000 1.361 47 W CA 0.264 57.644 57.345 0.058 0.000 1.234 47 W CB 0.361 29.903 29.460 0.138 0.000 1.212 47 W HN 0.647 nan 8.180 nan 0.000 0.557 48 I N 4.299 124.392 120.570 -0.795 0.000 2.729 48 I HA 0.367 4.537 4.170 -0.000 0.000 0.256 48 I C 1.362 176.798 176.117 -1.134 0.000 1.115 48 I CA 0.753 61.472 61.300 -0.969 0.000 1.446 48 I CB -0.262 37.343 38.000 -0.659 0.000 1.176 48 I HN 0.546 nan 8.210 nan 0.000 0.446 49 G N 0.853 108.790 108.800 -1.438 0.000 2.316 49 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 49 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 49 G C -1.597 173.064 174.900 -0.398 0.000 1.399 49 G CA -0.912 43.468 45.100 -1.200 0.000 0.833 49 G HN 0.217 nan 8.290 nan 0.000 0.565 50 R N -1.155 119.166 120.500 -0.300 0.000 2.888 50 R HA 0.903 5.243 4.340 -0.000 0.000 0.266 50 R C -1.133 174.903 176.300 -0.440 0.000 1.020 50 R CA -1.040 54.827 56.100 -0.389 0.000 0.963 50 R CB 2.274 32.109 30.300 -0.776 0.000 1.197 50 R HN 0.863 nan 8.270 nan 0.000 0.481 51 I N 0.690 121.041 120.570 -0.365 0.000 2.656 51 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 51 I C -1.613 174.288 176.117 -0.361 0.000 1.144 51 I CA -0.815 60.283 61.300 -0.337 0.000 1.038 51 I CB 2.438 40.366 38.000 -0.120 0.000 1.244 51 I HN 0.774 nan 8.210 nan 0.000 0.420 52 D N 8.767 128.897 120.400 -0.449 0.000 2.347 52 D HA 0.363 5.003 4.640 -0.000 0.000 0.235 52 D C -1.931 174.299 176.300 -0.117 0.000 1.149 52 D CA -2.286 51.556 54.000 -0.263 0.000 0.850 52 D CB 1.829 42.440 40.800 -0.315 0.000 1.061 52 D HN 0.231 nan 8.370 nan 0.000 0.487 53 P HA -0.062 nan 4.420 nan 0.000 0.225 53 P C -0.138 177.140 177.300 -0.037 0.000 1.148 53 P CA 0.494 63.515 63.100 -0.131 0.000 0.779 53 P CB 0.104 31.480 31.700 -0.540 0.000 0.780 54 N N 0.149 118.842 118.700 -0.012 0.000 2.555 54 N HA 0.337 5.077 4.740 -0.000 0.000 0.244 54 N C 1.084 176.598 175.510 0.007 0.000 1.114 54 N CA 0.623 53.687 53.050 0.022 0.000 0.963 54 N CB -0.708 37.812 38.487 0.056 0.000 1.276 54 N HN 0.092 nan 8.380 nan 0.000 0.510 55 G N 1.878 110.684 108.800 0.009 0.000 2.259 55 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 55 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 55 G C 0.717 175.609 174.900 -0.014 0.000 1.001 55 G CA -0.034 45.065 45.100 -0.002 0.000 0.627 55 G HN 1.450 nan 8.290 nan 0.000 0.501 56 G N -0.030 108.754 108.800 -0.026 0.000 2.198 56 G HA2 0.274 4.233 3.960 -0.000 0.000 0.257 56 G HA3 0.274 4.233 3.960 -0.000 0.000 0.257 56 G C 1.082 175.937 174.900 -0.074 0.000 1.042 56 G CA 0.926 46.007 45.100 -0.032 0.000 0.791 56 G HN 2.047 nan 8.290 nan 0.000 0.502 57 G N -0.026 108.698 108.800 -0.126 0.000 2.403 57 G HA2 0.700 4.660 3.960 -0.000 0.000 0.259 57 G HA3 0.700 4.660 3.960 -0.000 0.000 0.259 57 G C 0.351 175.094 174.900 -0.261 0.000 1.244 57 G CA 0.783 45.782 45.100 -0.168 0.000 0.849 57 G HN 1.380 nan 8.290 nan 0.000 0.532 58 T N -0.578 113.834 114.554 -0.237 0.000 2.907 58 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 58 T C -0.790 173.679 174.700 -0.385 0.000 1.043 58 T CA -1.119 60.756 62.100 -0.376 0.000 1.003 58 T CB 2.650 71.319 68.868 -0.332 0.000 1.084 58 T HN 0.315 nan 8.240 nan 0.000 0.483 59 K N 1.753 121.821 120.400 -0.553 0.000 2.513 59 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 59 K C -1.735 174.615 176.600 -0.418 0.000 0.939 59 K CA -0.497 55.612 56.287 -0.296 0.000 0.793 59 K CB 2.235 34.654 32.500 -0.136 0.000 1.241 59 K HN 0.778 nan 8.250 nan 0.000 0.431 60 Y N 0.127 120.410 120.300 -0.028 0.000 2.562 60 Y HA 0.311 4.861 4.550 -0.001 0.000 0.343 60 Y C 0.851 176.711 175.900 -0.067 0.000 1.025 60 Y CA -0.963 57.000 58.100 -0.228 0.000 1.082 60 Y CB 1.307 39.682 38.460 -0.142 0.000 1.264 60 Y HN 0.481 nan 8.280 nan 0.000 0.478 61 N N 1.376 120.013 118.700 -0.104 0.000 2.479 61 N HA -0.062 4.678 4.740 -0.000 0.000 0.257 61 N C 0.937 176.595 175.510 0.247 0.000 1.232 61 N CA 0.320 53.534 53.050 0.273 0.000 0.920 61 N CB 1.013 39.690 38.487 0.317 0.000 1.105 61 N HN 0.889 nan 8.380 nan 0.000 0.444 62 E N 2.244 122.578 120.200 0.223 0.000 2.153 62 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 62 E C 1.295 177.931 176.600 0.060 0.000 0.988 62 E CA 1.232 57.706 56.400 0.124 0.000 0.811 62 E CB 0.122 29.885 29.700 0.105 0.000 0.746 62 E HN 0.617 nan 8.360 nan 0.000 0.466 63 K N -0.870 119.576 120.400 0.078 0.000 2.288 63 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 63 K C 0.236 176.637 176.600 -0.332 0.000 1.048 63 K CA 0.832 57.046 56.287 -0.122 0.000 0.956 63 K CB 0.094 32.510 32.500 -0.139 0.000 0.746 63 K HN 0.119 nan 8.250 nan 0.000 0.461 64 F N 0.753 120.690 119.950 -0.022 0.000 2.791 64 F HA 0.215 4.742 4.527 -0.001 0.000 0.308 64 F C 1.105 176.816 175.800 -0.149 0.000 1.138 64 F CA -0.560 57.402 58.000 -0.065 0.000 1.294 64 F CB 0.713 39.679 39.000 -0.057 0.000 0.975 64 F HN -0.032 nan 8.300 nan 0.000 0.512 65 K N -1.318 119.040 120.400 -0.069 0.000 2.098 65 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 65 K C 1.566 177.977 176.600 -0.315 0.000 1.051 65 K CA 1.404 57.522 56.287 -0.282 0.000 0.957 65 K CB -0.363 32.032 32.500 -0.174 0.000 0.738 65 K HN -0.004 nan 8.250 nan 0.000 0.447 66 S N 0.422 116.006 115.700 -0.193 0.000 2.527 66 S HA 0.030 4.499 4.470 -0.000 0.000 0.222 66 S C 1.552 176.064 174.600 -0.146 0.000 0.985 66 S CA 0.658 58.758 58.200 -0.166 0.000 0.921 66 S CB 0.118 63.242 63.200 -0.126 0.000 0.772 66 S HN 0.272 nan 8.310 nan 0.000 0.529 67 K N 2.269 122.594 120.400 -0.124 0.000 2.078 67 K HA 0.340 4.660 4.320 -0.000 0.000 0.203 67 K C 0.523 177.081 176.600 -0.069 0.000 1.043 67 K CA 0.748 56.994 56.287 -0.068 0.000 0.960 67 K CB -0.288 32.208 32.500 -0.007 0.000 0.761 67 K HN 0.185 nan 8.250 nan 0.000 0.448 68 A N -0.347 122.435 122.820 -0.064 0.000 2.294 68 A HA 0.627 4.946 4.320 -0.000 0.000 0.330 68 A C -0.964 176.541 177.584 -0.133 0.000 1.133 68 A CA -0.419 51.566 52.037 -0.087 0.000 0.836 68 A CB 1.158 20.148 19.000 -0.017 0.000 1.190 68 A HN 0.221 nan 8.150 nan 0.000 0.492 69 T N 2.313 116.812 114.554 -0.092 0.000 3.089 69 T HA 0.359 4.708 4.350 -0.000 0.000 0.340 69 T C -0.708 173.979 174.700 -0.021 0.000 1.008 69 T CA -0.144 61.934 62.100 -0.035 0.000 1.096 69 T CB -0.016 68.799 68.868 -0.088 0.000 1.024 69 T HN 0.468 nan 8.240 nan 0.000 0.477 70 L N 4.210 125.476 121.223 0.071 0.000 2.313 70 L HA 0.569 4.909 4.340 -0.000 0.000 0.282 70 L C 0.960 177.849 176.870 0.032 0.000 1.092 70 L CA -0.312 54.511 54.840 -0.029 0.000 0.831 70 L CB 0.477 42.473 42.059 -0.105 0.000 1.159 70 L HN 0.661 nan 8.230 nan 0.000 0.442 71 T N 0.329 114.933 114.554 0.082 0.000 2.887 71 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 71 T C -0.370 174.492 174.700 0.270 0.000 1.087 71 T CA -0.785 61.392 62.100 0.128 0.000 1.009 71 T CB 2.216 71.128 68.868 0.072 0.000 1.203 71 T HN 0.392 nan 8.240 nan 0.000 0.518 72 V N -1.603 118.474 119.914 0.273 0.000 3.141 72 V HA 0.898 5.017 4.120 -0.000 0.000 0.312 72 V C -1.975 174.325 176.094 0.344 0.000 1.157 72 V CA -0.958 61.577 62.300 0.391 0.000 1.041 72 V CB 2.050 34.130 31.823 0.427 0.000 1.071 72 V HN 1.098 nan 8.190 nan 0.000 0.441 73 D N 0.591 121.195 120.400 0.340 0.000 2.421 73 D HA 0.446 5.086 4.640 -0.000 0.000 0.254 73 D C 0.564 176.942 176.300 0.129 0.000 1.238 73 D CA -0.430 53.700 54.000 0.216 0.000 0.919 73 D CB 1.990 42.938 40.800 0.247 0.000 1.152 73 D HN 0.620 nan 8.370 nan 0.000 0.552 74 K N 2.587 123.097 120.400 0.184 0.000 2.057 74 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 74 K C -0.896 175.744 176.600 0.067 0.000 1.049 74 K CA 1.292 57.702 56.287 0.206 0.000 0.931 74 K CB -0.541 32.073 32.500 0.191 0.000 0.714 74 K HN 0.378 nan 8.250 nan 0.000 0.440 75 P HA -0.187 nan 4.420 nan 0.000 0.214 75 P C 1.212 178.483 177.300 -0.049 0.000 1.163 75 P CA 1.684 64.786 63.100 0.003 0.000 0.883 75 P CB 0.007 31.715 31.700 0.014 0.000 0.788 76 S N -2.645 113.010 115.700 -0.076 0.000 2.575 76 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 76 S C 0.900 175.330 174.600 -0.284 0.000 0.966 76 S CA 0.361 58.488 58.200 -0.122 0.000 0.911 76 S CB -0.955 62.210 63.200 -0.058 0.000 0.780 76 S HN 0.025 nan 8.310 nan 0.000 0.514 77 S N 0.490 115.902 115.700 -0.480 0.000 3.521 77 S HA -0.137 4.333 4.470 -0.000 0.000 0.328 77 S C 0.062 173.864 174.600 -1.329 0.000 1.165 77 S CA 1.120 58.608 58.200 -1.186 0.000 0.941 77 S CB -2.473 60.298 63.200 -0.715 0.000 0.951 77 S HN 0.768 nan 8.310 nan 0.000 0.539 78 T N 2.095 116.209 114.554 -0.732 0.000 2.743 78 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 78 T C 0.422 174.866 174.700 -0.427 0.000 0.972 78 T CA 0.235 62.023 62.100 -0.521 0.000 0.967 78 T CB 1.432 70.050 68.868 -0.417 0.000 0.926 78 T HN 0.569 nan 8.240 nan 0.000 0.459 79 A N 3.641 126.367 122.820 -0.157 0.000 2.304 79 A HA 0.743 5.062 4.320 -0.000 0.000 0.271 79 A C -1.040 176.481 177.584 -0.106 0.000 1.091 79 A CA -0.321 51.812 52.037 0.159 0.000 0.812 79 A CB 0.289 19.561 19.000 0.452 0.000 1.056 79 A HN 0.791 nan 8.150 nan 0.000 0.489 80 Y N -0.911 119.564 120.300 0.292 0.000 2.609 80 Y HA 0.691 5.241 4.550 -0.000 0.000 0.342 80 Y C -0.114 175.568 175.900 -0.364 0.000 1.058 80 Y CA -0.725 57.389 58.100 0.024 0.000 1.055 80 Y CB 2.356 40.808 38.460 -0.013 0.000 1.292 80 Y HN 0.692 nan 8.280 nan 0.000 0.476 81 M N 2.723 122.066 119.600 -0.430 0.000 2.265 81 M HA 0.253 4.733 4.480 -0.000 0.000 0.251 81 M C -2.076 173.956 176.300 -0.447 0.000 1.005 81 M CA -0.355 54.519 55.300 -0.711 0.000 0.998 81 M CB 1.522 33.156 32.600 -1.609 0.000 2.070 81 M HN 0.840 nan 8.290 nan 0.000 0.476 82 Q N 5.474 125.104 119.800 -0.283 0.000 2.398 82 Q HA 0.544 4.883 4.340 -0.000 0.000 0.251 82 Q C -1.745 174.136 176.000 -0.198 0.000 0.999 82 Q CA -0.495 55.184 55.803 -0.207 0.000 0.874 82 Q CB 0.992 29.641 28.738 -0.148 0.000 1.215 82 Q HN 0.794 nan 8.270 nan 0.000 0.470 83 L N 3.602 124.701 121.223 -0.207 0.000 2.281 83 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 83 L C 0.050 176.859 176.870 -0.101 0.000 1.074 83 L CA -0.490 54.257 54.840 -0.154 0.000 0.817 83 L CB 1.009 42.957 42.059 -0.185 0.000 1.168 83 L HN 0.671 nan 8.230 nan 0.000 0.434 84 S N 0.528 116.179 115.700 -0.081 0.000 2.621 84 S HA 0.540 5.010 4.470 -0.000 0.000 0.302 84 S C 0.125 174.694 174.600 -0.052 0.000 1.093 84 S CA -0.721 57.438 58.200 -0.068 0.000 1.017 84 S CB 1.784 64.938 63.200 -0.076 0.000 1.077 84 S HN 0.582 nan 8.310 nan 0.000 0.517 85 S N 0.461 116.135 115.700 -0.044 0.000 3.572 85 S HA -0.124 4.346 4.470 -0.000 0.000 0.394 85 S C 0.009 174.595 174.600 -0.024 0.000 0.923 85 S CA 0.117 58.296 58.200 -0.036 0.000 1.291 85 S CB -1.970 61.205 63.200 -0.042 0.000 0.914 85 S HN 0.683 nan 8.310 nan 0.000 0.545 86 L N 1.782 122.996 121.223 -0.015 0.000 2.453 86 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 86 L C 1.259 178.134 176.870 0.008 0.000 1.182 86 L CA 0.326 55.168 54.840 0.003 0.000 0.858 86 L CB 0.568 42.631 42.059 0.008 0.000 1.120 86 L HN 0.626 nan 8.230 nan 0.000 0.474 87 T N -2.526 112.040 114.554 0.020 0.000 2.773 87 T HA 0.250 4.600 4.350 -0.000 0.000 0.278 87 T C 0.950 175.669 174.700 0.033 0.000 1.011 87 T CA -0.090 62.021 62.100 0.018 0.000 1.014 87 T CB 1.376 70.248 68.868 0.007 0.000 1.293 87 T HN 0.521 nan 8.240 nan 0.000 0.554 88 S N -0.633 115.083 115.700 0.026 0.000 2.453 88 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 88 S C 1.439 176.064 174.600 0.041 0.000 1.005 88 S CA 0.573 58.792 58.200 0.032 0.000 0.949 88 S CB -0.686 62.527 63.200 0.022 0.000 0.774 88 S HN 0.697 nan 8.310 nan 0.000 0.510 89 E N 1.137 121.362 120.200 0.041 0.000 2.274 89 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 89 E C 0.695 177.352 176.600 0.095 0.000 0.996 89 E CA 0.891 57.323 56.400 0.053 0.000 0.840 89 E CB -0.167 29.553 29.700 0.032 0.000 0.772 89 E HN 0.592 nan 8.360 nan 0.000 0.491 90 D N 0.569 121.039 120.400 0.117 0.000 2.363 90 D HA -0.008 4.631 4.640 -0.000 0.000 0.226 90 D C 0.006 176.434 176.300 0.215 0.000 1.020 90 D CA 0.292 54.419 54.000 0.211 0.000 0.892 90 D CB 0.112 41.025 40.800 0.188 0.000 0.900 90 D HN -0.143 nan 8.370 nan 0.000 0.531 91 S N 0.870 116.639 115.700 0.116 0.000 2.519 91 S HA 0.457 4.927 4.470 -0.000 0.000 0.320 91 S C 0.229 174.833 174.600 0.007 0.000 1.179 91 S CA -0.357 57.889 58.200 0.078 0.000 1.173 91 S CB 0.394 63.624 63.200 0.050 0.000 1.224 91 S HN 0.286 nan 8.310 nan 0.000 0.542 92 A N 2.862 125.638 122.820 -0.074 0.000 2.608 92 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 92 A C -0.887 176.445 177.584 -0.421 0.000 1.066 92 A CA -0.751 51.114 52.037 -0.287 0.000 0.676 92 A CB 0.908 19.644 19.000 -0.440 0.000 1.277 92 A HN 0.417 nan 8.150 nan 0.000 0.413 93 V N 2.192 121.906 119.914 -0.333 0.000 2.387 93 V HA 0.221 4.341 4.120 -0.000 0.000 0.260 93 V C -0.984 174.816 176.094 -0.491 0.000 1.054 93 V CA 0.286 62.385 62.300 -0.335 0.000 0.967 93 V CB -0.854 30.805 31.823 -0.274 0.000 1.036 93 V HN 0.610 nan 8.190 nan 0.000 0.481 94 Y N 5.015 125.221 120.300 -0.158 0.000 2.350 94 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 94 Y C 0.148 175.971 175.900 -0.129 0.000 1.006 94 Y CA -0.331 57.766 58.100 -0.005 0.000 1.166 94 Y CB 0.506 39.080 38.460 0.191 0.000 1.168 94 Y HN 0.520 nan 8.280 nan 0.000 0.502 95 Y N 1.325 121.776 120.300 0.252 0.000 2.545 95 Y HA 0.580 5.130 4.550 -0.001 0.000 0.324 95 Y C 0.147 175.863 175.900 -0.307 0.000 1.220 95 Y CA -1.390 56.743 58.100 0.054 0.000 1.290 95 Y CB 1.184 39.750 38.460 0.178 0.000 1.355 95 Y HN 0.621 nan 8.280 nan 0.000 0.516 96 c N 0.322 118.696 118.600 -0.377 0.000 2.383 96 c HA 0.947 5.517 4.570 -0.000 0.000 0.330 96 c C -0.136 173.609 174.090 -0.575 0.000 1.168 96 c CA -1.018 54.809 56.329 -0.836 0.000 1.374 96 c CB -0.481 41.275 42.510 -1.256 0.000 2.014 96 c HN 0.953 nan 8.230 nan 0.000 0.439 97 A N 3.854 126.255 122.820 -0.700 0.000 2.269 97 A HA 0.896 5.216 4.320 -0.000 0.000 0.319 97 A C -0.109 177.377 177.584 -0.164 0.000 1.110 97 A CA -0.670 50.898 52.037 -0.782 0.000 0.847 97 A CB 0.833 18.938 19.000 -1.492 0.000 1.161 97 A HN 1.002 nan 8.150 nan 0.000 0.497 98 R N 0.290 120.789 120.500 -0.002 0.000 2.664 98 R HA 0.679 5.019 4.340 -0.000 0.000 0.286 98 R C -1.071 175.345 176.300 0.193 0.000 0.967 98 R CA -0.479 55.701 56.100 0.134 0.000 0.933 98 R CB 1.319 31.623 30.300 0.007 0.000 1.146 98 R HN 0.831 nan 8.270 nan 0.000 0.468 99 M N 4.208 123.941 119.600 0.222 0.000 2.327 99 M HA 0.296 4.776 4.480 -0.000 0.000 0.298 99 M C -1.669 174.703 176.300 0.120 0.000 1.065 99 M CA -0.633 54.696 55.300 0.048 0.000 0.916 99 M CB 1.597 34.205 32.600 0.014 0.000 1.630 99 M HN 0.668 nan 8.290 nan 0.000 0.442 100 W N 7.247 128.321 121.300 -0.376 0.000 2.388 100 W HA 0.192 4.851 4.660 -0.000 0.000 0.308 100 W C -1.129 174.994 176.519 -0.661 0.000 1.263 100 W CA -0.220 56.799 57.345 -0.543 0.000 1.286 100 W CB 0.409 29.251 29.460 -1.029 0.000 1.294 100 W HN 0.941 nan 8.180 nan 0.000 0.493 101 Y N 3.819 123.430 120.300 -1.148 0.000 2.442 101 Y HA 0.268 4.818 4.550 -0.001 0.000 0.250 101 Y C -0.138 175.091 175.900 -1.119 0.000 1.113 101 Y CA -0.585 56.802 58.100 -1.189 0.000 1.273 101 Y CB -0.915 36.345 38.460 -2.000 0.000 1.138 101 Y HN 0.145 nan 8.280 nan 0.000 0.522 102 Y N 2.663 122.090 120.300 -1.455 0.000 2.680 102 Y HA 0.452 5.001 4.550 -0.001 0.000 0.356 102 Y C 1.448 177.083 175.900 -0.441 0.000 1.122 102 Y CA 0.313 57.799 58.100 -1.023 0.000 1.509 102 Y CB 0.460 38.122 38.460 -1.330 0.000 1.245 102 Y HN 0.498 nan 8.280 nan 0.000 0.513 103 G N 1.385 110.066 108.800 -0.199 0.000 2.320 103 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 103 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 103 G C 0.330 175.148 174.900 -0.137 0.000 1.033 103 G CA 0.352 45.404 45.100 -0.080 0.000 0.620 103 G HN 0.820 nan 8.290 nan 0.000 0.517 104 T N -1.239 113.204 114.554 -0.185 0.000 2.769 104 T HA 0.590 4.940 4.350 -0.000 0.000 0.306 104 T C -2.012 172.488 174.700 -0.333 0.000 1.400 104 T CA -0.465 61.497 62.100 -0.230 0.000 1.007 104 T CB 1.161 70.070 68.868 0.068 0.000 1.392 104 T HN 0.512 nan 8.240 nan 0.000 0.500 105 Y N 2.884 123.227 120.300 0.072 0.000 2.388 105 Y HA 0.598 5.148 4.550 -0.001 0.000 0.328 105 Y C -0.588 175.317 175.900 0.008 0.000 0.963 105 Y CA -0.971 57.106 58.100 -0.038 0.000 1.240 105 Y CB 0.958 39.389 38.460 -0.047 0.000 1.118 105 Y HN 0.619 nan 8.280 nan 0.000 0.484 106 Y N 0.461 120.805 120.300 0.073 0.000 2.492 106 Y HA 0.736 5.286 4.550 -0.001 0.000 0.346 106 Y C -1.611 174.254 175.900 -0.059 0.000 0.997 106 Y CA -2.706 55.394 58.100 0.001 0.000 1.025 106 Y CB 0.748 39.215 38.460 0.013 0.000 1.263 106 Y HN 0.291 nan 8.280 nan 0.000 0.454 107 F N 2.320 122.468 119.950 0.329 0.000 2.378 107 F HA 0.376 4.903 4.527 0.000 0.000 0.319 107 F C 0.466 176.499 175.800 0.389 0.000 1.155 107 F CA 0.431 58.602 58.000 0.285 0.000 1.157 107 F CB 1.136 40.346 39.000 0.350 0.000 1.252 107 F HN 0.770 nan 8.300 nan 0.000 0.550 108 D N -1.585 119.139 120.400 0.541 0.000 2.574 108 D HA 0.057 4.696 4.640 -0.000 0.000 0.166 108 D C -1.027 175.381 176.300 0.180 0.000 1.445 108 D CA 0.070 54.271 54.000 0.335 0.000 1.453 108 D CB -0.111 40.926 40.800 0.394 0.000 1.814 108 D HN 0.316 nan 8.370 nan 0.000 0.327 109 Y N -0.209 120.219 120.300 0.215 0.000 2.335 109 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 109 Y C -0.711 175.320 175.900 0.217 0.000 0.977 109 Y CA -0.930 57.272 58.100 0.170 0.000 1.114 109 Y CB 1.373 39.834 38.460 0.001 0.000 1.182 109 Y HN -0.073 nan 8.280 nan 0.000 0.463 110 W N 1.274 122.613 121.300 0.066 0.000 2.655 110 W HA 0.690 5.351 4.660 0.001 0.000 0.358 110 W C 0.345 176.903 176.519 0.065 0.000 1.100 110 W CA -1.081 56.276 57.345 0.020 0.000 1.195 110 W CB 1.279 30.675 29.460 -0.106 0.000 1.403 110 W HN 0.616 nan 8.180 nan 0.000 0.589 111 G N 0.737 109.711 108.800 0.291 0.000 2.547 111 G HA2 0.261 4.221 3.960 -0.000 0.000 0.291 111 G HA3 0.261 4.221 3.960 -0.000 0.000 0.291 111 G C 0.526 175.640 174.900 0.356 0.000 1.211 111 G CA -0.381 44.867 45.100 0.247 0.000 0.950 111 G HN 0.480 nan 8.290 nan 0.000 0.504 112 Q N -0.133 119.821 119.800 0.256 0.000 2.369 112 Q HA 0.225 4.564 4.340 -0.000 0.000 0.206 112 Q C 0.869 177.043 176.000 0.290 0.000 0.963 112 Q CA 1.200 57.157 55.803 0.256 0.000 0.894 112 Q CB -0.393 28.434 28.738 0.148 0.000 0.965 112 Q HN 1.835 nan 8.270 nan 0.000 0.475 113 G N -0.185 108.710 108.800 0.159 0.000 2.662 113 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 113 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 113 G C -0.981 173.849 174.900 -0.118 0.000 1.271 113 G CA -0.284 44.655 45.100 -0.268 0.000 0.816 113 G HN 0.233 nan 8.290 nan 0.000 0.608 114 T N 1.408 115.884 114.554 -0.130 0.000 2.965 114 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 114 T C 0.172 174.885 174.700 0.023 0.000 0.991 114 T CA -0.072 62.034 62.100 0.010 0.000 1.001 114 T CB 1.390 70.322 68.868 0.107 0.000 0.984 114 T HN 0.830 nan 8.240 nan 0.000 0.446 115 T N 4.226 118.787 114.554 0.011 0.000 2.769 115 T HA 0.321 4.670 4.350 -0.000 0.000 0.293 115 T C -0.066 174.674 174.700 0.066 0.000 0.931 115 T CA -0.266 61.844 62.100 0.017 0.000 1.139 115 T CB -0.016 68.859 68.868 0.011 0.000 0.881 115 T HN 0.306 nan 8.240 nan 0.000 0.532 116 L N 4.538 125.823 121.223 0.104 0.000 2.296 116 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 116 L C -0.183 176.744 176.870 0.095 0.000 1.023 116 L CA 0.042 54.964 54.840 0.136 0.000 0.812 116 L CB 1.677 43.897 42.059 0.269 0.000 1.223 116 L HN 0.517 nan 8.230 nan 0.000 0.421 117 T N 4.597 119.194 114.554 0.071 0.000 2.833 117 T HA 0.344 4.694 4.350 -0.000 0.000 0.297 117 T C -0.522 174.208 174.700 0.049 0.000 1.015 117 T CA -0.344 61.788 62.100 0.053 0.000 0.963 117 T CB 1.106 69.996 68.868 0.037 0.000 0.955 117 T HN 0.286 nan 8.240 nan 0.000 0.449 118 V N 3.699 123.644 119.914 0.052 0.000 2.276 118 V HA 0.307 4.426 4.120 -0.000 0.000 0.249 118 V C 0.569 176.680 176.094 0.029 0.000 1.160 118 V CA -0.111 62.214 62.300 0.041 0.000 1.042 118 V CB 0.208 32.059 31.823 0.046 0.000 1.224 118 V HN 0.840 nan 8.190 nan 0.000 0.496 119 S N 3.217 118.931 115.700 0.024 0.000 2.472 119 S HA 0.571 5.041 4.470 -0.000 0.000 0.303 119 S C 0.267 174.875 174.600 0.013 0.000 1.099 119 S CA -0.594 57.617 58.200 0.018 0.000 1.077 119 S CB 1.421 64.631 63.200 0.018 0.000 1.031 119 S HN 0.862 nan 8.310 nan 0.000 0.487 120 S N 3.334 119.041 115.700 0.011 0.000 2.565 120 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 120 S C 0.128 174.732 174.600 0.007 0.000 1.309 120 S CA -0.767 57.437 58.200 0.007 0.000 1.043 120 S CB 1.146 64.349 63.200 0.006 0.000 0.939 120 S HN 0.928 nan 8.310 nan 0.000 0.504 121 A N 2.457 125.280 122.820 0.005 0.000 2.438 121 A HA 0.610 4.929 4.320 -0.000 0.000 0.280 121 A C 0.870 178.456 177.584 0.004 0.000 1.160 121 A CA -0.237 51.803 52.037 0.004 0.000 0.821 121 A CB -0.893 18.109 19.000 0.003 0.000 1.101 121 A HN 1.415 nan 8.150 nan 0.000 0.515 122 A N 0.000 122.823 122.820 0.004 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 122 A CA 0.000 52.039 52.037 0.004 0.000 0.836 122 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486