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 1tj6_1_A DATA FIRST_RESID 9 DATA SEQUENCE DSYARVRAVV MTRDDSSGGW LQLGGGGLSS VTVSKTLQPG DSGGTEFLVH DATA SEQUENCE GERLRDKTVI LECVLRRDLV YNKVTPTFHH WRIGDKKFGL TFQSPADARA DATA SEQUENCE FDRGIRRAIE DLSQG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.103 176.300 -0.328 0.000 2.045 9 D CA 0.000 53.851 54.000 -0.248 0.000 0.868 9 D CB 0.000 nan 40.800 nan 0.000 0.688 10 S N -0.609 114.944 115.700 -0.245 0.000 2.499 10 S HA 0.526 4.986 4.470 -0.018 0.000 0.279 10 S C 0.740 175.186 174.600 -0.258 0.000 1.219 10 S CA -0.194 57.890 58.200 -0.192 0.000 1.062 10 S CB 0.415 63.578 63.200 -0.062 0.000 0.978 10 S HN 0.352 nan 8.310 nan 0.000 0.489 11 Y N 3.352 123.592 120.300 -0.100 0.000 2.475 11 Y HA 0.432 4.972 4.550 -0.017 0.000 0.289 11 Y C 1.138 176.954 175.900 -0.138 0.000 1.121 11 Y CA 0.708 58.723 58.100 -0.142 0.000 1.257 11 Y CB 0.187 38.513 38.460 -0.223 0.000 1.026 11 Y HN 0.799 nan 8.280 nan 0.000 0.555 12 A N -0.017 122.815 122.820 0.020 0.000 2.582 12 A HA 0.698 5.007 4.320 -0.018 0.000 0.297 12 A C -1.229 176.427 177.584 0.120 0.000 1.059 12 A CA -0.847 51.206 52.037 0.027 0.000 0.705 12 A CB 1.362 20.328 19.000 -0.057 0.000 1.279 12 A HN 0.108 nan 8.150 nan 0.000 0.404 13 R N 0.870 121.473 120.500 0.172 0.000 2.533 13 R HA 0.709 5.039 4.340 -0.018 0.000 0.288 13 R C -1.284 175.156 176.300 0.233 0.000 1.039 13 R CA -0.355 55.877 56.100 0.220 0.000 0.909 13 R CB 1.984 32.365 30.300 0.135 0.000 1.195 13 R HN 1.464 nan 8.270 nan 0.000 0.438 14 V N 0.301 120.383 119.914 0.280 0.000 3.160 14 V HA 0.682 4.791 4.120 -0.018 0.000 0.310 14 V C -0.887 175.299 176.094 0.154 0.000 1.181 14 V CA -1.299 61.134 62.300 0.222 0.000 1.047 14 V CB 2.193 34.200 31.823 0.307 0.000 1.068 14 V HN 0.746 nan 8.190 nan 0.000 0.441 15 R N 1.047 121.616 120.500 0.116 0.000 2.255 15 R HA 0.865 5.194 4.340 -0.018 0.000 0.326 15 R C -0.331 175.991 176.300 0.036 0.000 0.986 15 R CA 0.106 56.246 56.100 0.066 0.000 0.847 15 R CB 1.554 31.887 30.300 0.055 0.000 1.111 15 R HN 1.202 nan 8.270 nan 0.000 0.452 16 A N 2.343 125.141 122.820 -0.037 0.000 2.583 16 A HA 0.612 4.922 4.320 -0.018 0.000 0.289 16 A C -1.174 176.323 177.584 -0.144 0.000 1.151 16 A CA -0.657 51.291 52.037 -0.149 0.000 0.695 16 A CB 1.642 20.403 19.000 -0.399 0.000 1.290 16 A HN 0.371 nan 8.150 nan 0.000 0.419 17 V N 1.139 120.944 119.914 -0.182 0.000 2.370 17 V HA 0.371 4.481 4.120 -0.018 0.000 0.279 17 V C 0.014 176.027 176.094 -0.135 0.000 1.029 17 V CA -0.542 61.685 62.300 -0.123 0.000 0.870 17 V CB 1.188 32.954 31.823 -0.095 0.000 0.984 17 V HN 0.612 nan 8.190 nan 0.000 0.451 18 V N 6.729 126.598 119.914 -0.074 0.000 2.572 18 V HA 0.293 4.402 4.120 -0.018 0.000 0.291 18 V C 0.350 176.444 176.094 -0.001 0.000 1.039 18 V CA -0.032 62.249 62.300 -0.033 0.000 1.055 18 V CB 1.023 32.853 31.823 0.012 0.000 0.969 18 V HN 0.712 nan 8.190 nan 0.000 0.482 19 M N 3.650 123.269 119.600 0.031 0.000 2.598 19 M HA 0.557 5.027 4.480 -0.018 0.000 0.317 19 M C -0.258 176.184 176.300 0.236 0.000 1.179 19 M CA -0.282 55.095 55.300 0.129 0.000 0.936 19 M CB 1.645 34.330 32.600 0.141 0.000 1.713 19 M HN 0.681 nan 8.290 nan 0.000 0.460 20 T N 0.786 115.497 114.554 0.262 0.000 2.900 20 T HA 0.578 4.917 4.350 -0.018 0.000 0.303 20 T C -1.297 173.326 174.700 -0.127 0.000 1.142 20 T CA -0.715 61.429 62.100 0.074 0.000 1.007 20 T CB 2.319 71.160 68.868 -0.044 0.000 1.156 20 T HN 0.737 nan 8.240 nan 0.000 0.490 21 R N 2.185 122.340 120.500 -0.576 0.000 2.346 21 R HA 0.405 4.734 4.340 -0.018 0.000 0.311 21 R C -0.979 174.994 176.300 -0.546 0.000 0.983 21 R CA -0.571 54.934 56.100 -0.993 0.000 0.880 21 R CB 0.907 30.265 30.300 -1.569 0.000 1.100 21 R HN 0.687 nan 8.270 nan 0.000 0.453 22 D N 1.978 122.114 120.400 -0.439 0.000 2.339 22 D HA -0.023 4.606 4.640 -0.018 0.000 0.256 22 D C 0.533 176.667 176.300 -0.277 0.000 1.214 22 D CA 0.054 53.886 54.000 -0.279 0.000 0.877 22 D CB 1.258 41.938 40.800 -0.200 0.000 1.111 22 D HN 0.533 nan 8.370 nan 0.000 0.478 23 D N 1.805 122.069 120.400 -0.226 0.000 2.183 23 D HA -0.165 4.464 4.640 -0.018 0.000 0.203 23 D C 1.723 177.932 176.300 -0.151 0.000 0.969 23 D CA 1.486 55.366 54.000 -0.200 0.000 0.842 23 D CB 0.315 41.017 40.800 -0.164 0.000 0.957 23 D HN 0.362 nan 8.370 nan 0.000 0.484 24 S N -0.668 114.956 115.700 -0.127 0.000 2.345 24 S HA -0.174 4.285 4.470 -0.018 0.000 0.219 24 S C 2.149 176.693 174.600 -0.094 0.000 1.031 24 S CA 1.445 59.587 58.200 -0.096 0.000 0.984 24 S CB -0.767 62.385 63.200 -0.080 0.000 0.874 24 S HN 0.300 nan 8.310 nan 0.000 0.451 25 S N 0.420 116.057 115.700 -0.106 0.000 2.458 25 S HA 0.422 4.881 4.470 -0.018 0.000 0.223 25 S C 1.860 176.395 174.600 -0.107 0.000 1.019 25 S CA 0.814 58.959 58.200 -0.091 0.000 0.937 25 S CB -0.646 62.505 63.200 -0.082 0.000 0.788 25 S HN 1.590 nan 8.310 nan 0.000 0.511 26 G N 0.726 109.426 108.800 -0.167 0.000 2.199 26 G HA2 -0.127 3.822 3.960 -0.018 0.000 0.254 26 G HA3 -0.127 3.822 3.960 -0.018 0.000 0.254 26 G C 0.471 175.221 174.900 -0.249 0.000 0.982 26 G CA 0.038 45.010 45.100 -0.214 0.000 0.632 26 G HN 1.131 nan 8.290 nan 0.000 0.529 27 G N -0.861 107.832 108.800 -0.178 0.000 2.527 27 G HA2 0.418 4.367 3.960 -0.018 0.000 0.248 27 G HA3 0.418 4.367 3.960 -0.018 0.000 0.248 27 G C -0.046 174.725 174.900 -0.215 0.000 1.231 27 G CA -0.277 44.759 45.100 -0.107 0.000 0.838 27 G HN 0.320 nan 8.290 nan 0.000 0.570 28 W N -0.017 121.198 121.300 -0.142 0.000 2.449 28 W HA 0.638 5.288 4.660 -0.017 0.000 0.331 28 W C 0.119 176.541 176.519 -0.163 0.000 1.119 28 W CA -0.488 56.760 57.345 -0.161 0.000 1.240 28 W CB 1.260 30.589 29.460 -0.217 0.000 1.251 28 W HN 0.172 nan 8.180 nan 0.000 0.576 29 L N 1.466 122.745 121.223 0.094 0.000 2.333 29 L HA 0.413 4.743 4.340 -0.018 0.000 0.263 29 L C -0.113 176.776 176.870 0.033 0.000 1.014 29 L CA -1.434 53.417 54.840 0.018 0.000 0.820 29 L CB 1.597 43.639 42.059 -0.029 0.000 1.352 29 L HN 0.256 nan 8.230 nan 0.000 0.421 30 Q N 1.866 121.662 119.800 -0.006 0.000 2.307 30 Q HA 0.251 4.580 4.340 -0.018 0.000 0.259 30 Q C -0.656 175.341 176.000 -0.004 0.000 0.998 30 Q CA -0.734 55.063 55.803 -0.010 0.000 0.923 30 Q CB 1.552 30.272 28.738 -0.029 0.000 1.196 30 Q HN 0.282 nan 8.270 nan 0.000 0.416 31 L N 2.582 123.810 121.223 0.008 0.000 2.540 31 L HA 0.093 4.423 4.340 -0.018 0.000 0.276 31 L C 1.080 177.948 176.870 -0.002 0.000 1.212 31 L CA 1.758 56.601 54.840 0.006 0.000 0.893 31 L CB -0.012 42.062 42.059 0.024 0.000 1.138 31 L HN 0.920 nan 8.230 nan 0.000 0.491 32 G N 3.186 111.981 108.800 -0.008 0.000 2.225 32 G HA2 -0.088 3.861 3.960 -0.018 0.000 0.267 32 G HA3 -0.088 3.861 3.960 -0.018 0.000 0.267 32 G C 1.060 175.953 174.900 -0.011 0.000 1.024 32 G CA 0.678 45.773 45.100 -0.008 0.000 0.784 32 G HN 2.149 nan 8.290 nan 0.000 0.507 33 G N -2.147 106.645 108.800 -0.014 0.000 2.148 33 G HA2 0.318 4.267 3.960 -0.018 0.000 0.254 33 G HA3 0.318 4.267 3.960 -0.018 0.000 0.254 33 G C 1.656 176.546 174.900 -0.016 0.000 0.981 33 G CA 0.534 45.624 45.100 -0.016 0.000 0.670 33 G HN 2.900 nan 8.290 nan 0.000 0.528 34 G N -0.935 107.855 108.800 -0.016 0.000 2.525 34 G HA2 0.462 4.411 3.960 -0.018 0.000 0.248 34 G HA3 0.462 4.411 3.960 -0.018 0.000 0.248 34 G C 1.222 176.112 174.900 -0.016 0.000 1.238 34 G CA 1.485 46.573 45.100 -0.020 0.000 0.926 34 G HN 2.778 nan 8.290 nan 0.000 0.574 35 G N -2.140 106.650 108.800 -0.017 0.000 2.721 35 G HA2 0.281 4.231 3.960 -0.018 0.000 0.686 35 G HA3 0.281 4.231 3.960 -0.018 0.000 0.686 35 G C -0.142 174.749 174.900 -0.014 0.000 1.236 35 G CA 0.031 45.124 45.100 -0.011 0.000 0.786 35 G HN 1.533 nan 8.290 nan 0.000 0.616 36 L N 0.988 122.205 121.223 -0.009 0.000 2.426 36 L HA 0.492 4.822 4.340 -0.018 0.000 0.271 36 L C 0.973 177.843 176.870 -0.002 0.000 1.169 36 L CA -0.178 54.656 54.840 -0.009 0.000 0.836 36 L CB 1.083 43.143 42.059 0.002 0.000 1.112 36 L HN 0.617 nan 8.230 nan 0.000 0.465 37 S N 0.715 116.412 115.700 -0.006 0.000 2.532 37 S HA 0.273 4.733 4.470 -0.018 0.000 0.301 37 S C -0.379 174.240 174.600 0.032 0.000 1.083 37 S CA -0.577 57.629 58.200 0.010 0.000 1.025 37 S CB 1.916 65.114 63.200 -0.002 0.000 1.056 37 S HN 0.593 nan 8.310 nan 0.000 0.494 38 S N 1.977 117.713 115.700 0.060 0.000 2.448 38 S HA 0.424 4.884 4.470 -0.018 0.000 0.279 38 S C -0.646 174.035 174.600 0.134 0.000 1.195 38 S CA -0.480 57.779 58.200 0.097 0.000 1.051 38 S CB -0.376 62.888 63.200 0.106 0.000 0.948 38 S HN 0.461 nan 8.310 nan 0.000 0.493 39 V N 5.899 125.906 119.914 0.156 0.000 2.409 39 V HA 0.552 4.661 4.120 -0.018 0.000 0.291 39 V C 0.269 176.594 176.094 0.385 0.000 1.020 39 V CA -0.791 61.640 62.300 0.219 0.000 0.848 39 V CB 1.637 33.508 31.823 0.079 0.000 0.990 39 V HN 0.960 nan 8.190 nan 0.000 0.430 40 T N 1.433 116.226 114.554 0.399 0.000 2.887 40 T HA 0.724 5.063 4.350 -0.018 0.000 0.288 40 T C -0.702 174.188 174.700 0.317 0.000 1.021 40 T CA -0.841 61.464 62.100 0.342 0.000 1.000 40 T CB 2.023 71.012 68.868 0.202 0.000 1.034 40 T HN 0.547 nan 8.240 nan 0.000 0.467 41 V N 2.630 122.623 119.914 0.132 0.000 2.357 41 V HA 0.777 4.886 4.120 -0.018 0.000 0.284 41 V C -0.413 175.778 176.094 0.161 0.000 1.018 41 V CA 0.059 62.395 62.300 0.059 0.000 0.841 41 V CB 0.709 32.348 31.823 -0.306 0.000 0.991 41 V HN 1.400 nan 8.190 nan 0.000 0.437 42 S N 4.500 120.331 115.700 0.219 0.000 2.651 42 S HA 0.652 5.111 4.470 -0.018 0.000 0.279 42 S C -0.486 174.244 174.600 0.216 0.000 1.148 42 S CA -0.877 57.397 58.200 0.123 0.000 0.837 42 S CB 1.870 65.082 63.200 0.019 0.000 1.138 42 S HN 0.744 nan 8.310 nan 0.000 0.478 43 K N 0.909 121.366 120.400 0.095 0.000 2.440 43 K HA 0.337 4.646 4.320 -0.018 0.000 0.270 43 K C 0.833 177.486 176.600 0.090 0.000 0.980 43 K CA 0.102 56.468 56.287 0.132 0.000 0.953 43 K CB 0.510 33.031 32.500 0.034 0.000 0.925 43 K HN 0.847 nan 8.250 nan 0.000 0.497 44 T N 0.120 114.731 114.554 0.095 0.000 2.932 44 T HA 0.255 4.594 4.350 -0.018 0.000 0.312 44 T C 1.541 176.255 174.700 0.022 0.000 1.071 44 T CA 0.300 62.431 62.100 0.053 0.000 1.128 44 T CB 0.251 69.149 68.868 0.049 0.000 0.984 44 T HN 0.537 nan 8.240 nan 0.000 0.549 45 L N 2.221 123.449 121.223 0.010 0.000 2.492 45 L HA 0.564 4.894 4.340 -0.018 0.000 0.223 45 L C 2.134 179.006 176.870 0.004 0.000 1.132 45 L CA 1.596 56.435 54.840 -0.001 0.000 0.850 45 L CB -1.965 nan 42.059 nan 0.000 0.966 45 L HN 1.035 nan 8.230 nan 0.000 0.454 46 Q N 0.698 120.504 119.800 0.010 0.000 2.965 46 Q HA 0.483 4.812 4.340 -0.018 0.000 0.288 46 Q C -1.434 174.574 176.000 0.014 0.000 0.974 46 Q CA -0.456 55.353 55.803 0.010 0.000 0.849 46 Q CB -0.001 nan 28.738 nan 0.000 1.280 46 Q HN 0.604 nan 8.270 nan 0.000 0.441 47 P HA 0.098 nan 4.420 nan 0.000 0.236 47 P C 1.138 178.446 177.300 0.014 0.000 1.177 47 P CA 1.458 64.568 63.100 0.018 0.000 0.773 47 P CB 0.255 31.966 31.700 0.017 0.000 0.878 48 G N 2.554 111.360 108.800 0.011 0.000 2.550 48 G HA2 -0.288 3.662 3.960 -0.018 0.000 0.277 48 G HA3 -0.288 3.662 3.960 -0.018 0.000 0.277 48 G C 0.225 175.130 174.900 0.008 0.000 1.190 48 G CA 0.609 45.714 45.100 0.009 0.000 0.971 48 G HN 0.437 nan 8.290 nan 0.000 0.559 49 D N 0.190 120.594 120.400 0.007 0.000 2.363 49 D HA 0.343 4.972 4.640 -0.018 0.000 0.214 49 D C 1.151 177.455 176.300 0.007 0.000 1.093 49 D CA 1.023 55.027 54.000 0.006 0.000 0.837 49 D CB -0.012 40.791 40.800 0.005 0.000 0.948 49 D HN 0.852 nan 8.370 nan 0.000 0.507 50 S N -1.257 114.449 115.700 0.009 0.000 2.687 50 S HA 0.540 4.999 4.470 -0.018 0.000 0.283 50 S C 1.607 176.214 174.600 0.012 0.000 1.170 50 S CA -0.077 58.129 58.200 0.010 0.000 1.008 50 S CB 1.535 64.743 63.200 0.013 0.000 1.026 50 S HN 0.057 nan 8.310 nan 0.000 0.541 51 G N 0.827 109.634 108.800 0.011 0.000 2.459 51 G HA2 0.363 4.312 3.960 -0.018 0.000 0.217 51 G HA3 0.363 4.312 3.960 -0.018 0.000 0.217 51 G C 0.766 175.679 174.900 0.022 0.000 1.183 51 G CA 0.408 45.516 45.100 0.013 0.000 0.776 51 G HN 1.748 nan 8.290 nan 0.000 0.552 52 G N -1.686 107.131 108.800 0.028 0.000 1.834 52 G HA2 0.404 4.354 3.960 -0.018 0.000 0.247 52 G HA3 0.404 4.354 3.960 -0.018 0.000 0.247 52 G C 0.151 175.081 174.900 0.050 0.000 1.691 52 G CA 0.574 45.699 45.100 0.043 0.000 0.922 52 G HN 0.702 nan 8.290 nan 0.000 0.682 53 T N -1.725 112.858 114.554 0.048 0.000 3.069 53 T HA 0.407 4.746 4.350 -0.018 0.000 0.252 53 T C 0.541 175.285 174.700 0.073 0.000 1.053 53 T CA 0.825 62.955 62.100 0.050 0.000 0.964 53 T CB 0.053 68.940 68.868 0.032 0.000 1.005 53 T HN 0.832 nan 8.240 nan 0.000 0.532 54 E N 0.678 120.930 120.200 0.086 0.000 2.369 54 E HA 0.641 4.981 4.350 -0.018 0.000 0.270 54 E C -1.013 175.695 176.600 0.180 0.000 0.909 54 E CA -1.387 55.061 56.400 0.080 0.000 0.775 54 E CB 1.612 31.312 29.700 -0.000 0.000 1.270 54 E HN 0.306 nan 8.360 nan 0.000 0.445 55 F N 0.050 119.987 119.950 -0.022 0.000 2.691 55 F HA 0.782 5.301 4.527 -0.014 0.000 0.334 55 F C -1.804 173.987 175.800 -0.016 0.000 1.107 55 F CA -1.609 56.384 58.000 -0.011 0.000 0.991 55 F CB 1.084 40.066 39.000 -0.030 0.000 1.400 55 F HN 0.432 nan 8.300 nan 0.000 0.503 56 L N 1.738 123.025 121.223 0.107 0.000 2.385 56 L HA 0.780 5.109 4.340 -0.018 0.000 0.273 56 L C -1.578 175.354 176.870 0.103 0.000 0.990 56 L CA -0.777 54.071 54.840 0.014 0.000 0.821 56 L CB 2.010 44.110 42.059 0.070 0.000 1.279 56 L HN 0.612 nan 8.230 nan 0.000 0.412 57 V N 5.092 125.026 119.914 0.033 0.000 2.370 57 V HA 0.469 4.578 4.120 -0.018 0.000 0.283 57 V C -0.691 175.536 176.094 0.221 0.000 1.023 57 V CA -0.507 61.889 62.300 0.161 0.000 0.857 57 V CB 1.129 33.011 31.823 0.098 0.000 0.985 57 V HN 0.779 nan 8.190 nan 0.000 0.443 58 H N 3.475 122.641 119.070 0.160 0.000 2.689 58 H HA 0.644 5.190 4.556 -0.018 0.000 0.346 58 H C -0.446 174.967 175.328 0.141 0.000 1.037 58 H CA -0.246 55.875 56.048 0.122 0.000 1.234 58 H CB 2.215 32.032 29.762 0.092 0.000 1.572 58 H HN 0.772 nan 8.280 nan 0.000 0.524 59 G N 3.660 112.344 108.800 -0.194 0.000 2.626 59 G HA2 0.290 4.240 3.960 -0.018 0.000 0.304 59 G HA3 0.290 4.240 3.960 -0.018 0.000 0.304 59 G C -1.232 173.559 174.900 -0.182 0.000 1.385 59 G CA -0.621 44.432 45.100 -0.078 0.000 0.957 59 G HN 0.624 nan 8.290 nan 0.000 0.504 60 E N 2.387 122.558 120.200 -0.048 0.000 2.155 60 E HA 0.324 4.664 4.350 -0.018 0.000 0.264 60 E C -0.022 176.588 176.600 0.017 0.000 0.886 60 E CA -0.833 55.559 56.400 -0.014 0.000 0.752 60 E CB 1.341 31.096 29.700 0.091 0.000 1.133 60 E HN 0.488 nan 8.360 nan 0.000 0.414 61 R N 4.384 124.886 120.500 0.004 0.000 2.442 61 R HA 0.083 4.412 4.340 -0.018 0.000 0.291 61 R C 0.856 177.167 176.300 0.019 0.000 1.069 61 R CA 0.021 56.126 56.100 0.009 0.000 1.022 61 R CB 0.533 30.834 30.300 0.002 0.000 0.976 61 R HN 0.716 nan 8.270 nan 0.000 0.443 62 L N 3.812 125.047 121.223 0.020 0.000 2.044 62 L HA -0.083 4.247 4.340 -0.018 0.000 0.205 62 L C 2.593 179.475 176.870 0.019 0.000 1.075 62 L CA 1.426 56.280 54.840 0.024 0.000 0.747 62 L CB -0.370 41.704 42.059 0.024 0.000 0.903 62 L HN 0.689 nan 8.230 nan 0.000 0.435 63 R N 0.366 120.874 120.500 0.014 0.000 2.096 63 R HA -0.174 4.156 4.340 -0.018 0.000 0.235 63 R C 0.901 177.208 176.300 0.012 0.000 1.127 63 R CA 1.868 57.975 56.100 0.012 0.000 0.968 63 R CB -0.045 30.260 30.300 0.008 0.000 0.861 63 R HN 0.508 nan 8.270 nan 0.000 0.440 64 D N -1.540 118.867 120.400 0.012 0.000 2.501 64 D HA 0.036 4.666 4.640 -0.018 0.000 0.224 64 D C -0.540 175.770 176.300 0.017 0.000 1.202 64 D CA -0.304 53.703 54.000 0.013 0.000 0.829 64 D CB 0.576 41.381 40.800 0.009 0.000 1.023 64 D HN -0.154 nan 8.370 nan 0.000 0.499 65 K N -0.609 119.804 120.400 0.021 0.000 3.156 65 K HA -0.126 4.183 4.320 -0.018 0.000 0.266 65 K C -0.096 176.521 176.600 0.029 0.000 0.966 65 K CA 1.120 57.425 56.287 0.029 0.000 0.719 65 K CB -2.944 29.573 32.500 0.030 0.000 1.333 65 K HN 0.608 nan 8.250 nan 0.000 0.468 66 T N 0.061 114.628 114.554 0.021 0.000 2.792 66 T HA 0.419 4.759 4.350 -0.018 0.000 0.280 66 T C 0.320 175.019 174.700 -0.002 0.000 0.990 66 T CA -0.641 61.468 62.100 0.015 0.000 0.960 66 T CB 1.676 70.551 68.868 0.010 0.000 0.939 66 T HN 0.160 nan 8.240 nan 0.000 0.439 67 V N 5.763 125.672 119.914 -0.008 0.000 2.421 67 V HA 0.152 4.262 4.120 -0.018 0.000 0.271 67 V C 1.321 177.383 176.094 -0.054 0.000 1.031 67 V CA 0.227 62.482 62.300 -0.074 0.000 1.032 67 V CB -0.358 31.424 31.823 -0.067 0.000 1.009 67 V HN 0.906 nan 8.190 nan 0.000 0.477 68 I N 2.530 123.063 120.570 -0.061 0.000 4.154 68 I HA 0.486 4.646 4.170 -0.018 0.000 0.334 68 I C -0.063 176.065 176.117 0.018 0.000 1.371 68 I CA 0.279 61.574 61.300 -0.009 0.000 1.110 68 I CB 0.834 38.837 38.000 0.004 0.000 1.085 68 I HN 0.459 nan 8.210 nan 0.000 0.398 69 L N 1.571 122.773 121.223 -0.034 0.000 2.476 69 L HA 0.585 4.915 4.340 -0.018 0.000 0.269 69 L C -1.285 175.548 176.870 -0.062 0.000 0.965 69 L CA -0.098 54.750 54.840 0.013 0.000 0.845 69 L CB 1.791 43.891 42.059 0.069 0.000 1.259 69 L HN 0.231 nan 8.230 nan 0.000 0.403 70 E N 4.351 124.536 120.200 -0.025 0.000 2.361 70 E HA 0.511 4.850 4.350 -0.018 0.000 0.270 70 E C -1.910 174.657 176.600 -0.055 0.000 0.911 70 E CA -0.384 56.016 56.400 -0.000 0.000 0.818 70 E CB 1.160 30.882 29.700 0.036 0.000 1.332 70 E HN 0.711 nan 8.360 nan 0.000 0.402 71 C N 3.767 123.024 119.300 -0.072 0.000 2.364 71 C HA 0.465 4.914 4.460 -0.018 0.000 0.324 71 C C -0.187 174.711 174.990 -0.153 0.000 1.234 71 C CA -0.832 58.091 59.018 -0.158 0.000 1.417 71 C CB 0.987 28.617 27.740 -0.183 0.000 2.101 71 C HN 0.491 nan 8.230 nan 0.000 0.466 72 V N 5.620 125.452 119.914 -0.136 0.000 2.385 72 V HA 0.425 4.535 4.120 -0.018 0.000 0.269 72 V C 0.059 175.994 176.094 -0.265 0.000 1.043 72 V CA 0.165 62.359 62.300 -0.177 0.000 0.906 72 V CB 0.544 32.317 31.823 -0.083 0.000 0.995 72 V HN 0.687 nan 8.190 nan 0.000 0.467 73 L N 5.652 126.551 121.223 -0.540 0.000 2.301 73 L HA 0.756 5.085 4.340 -0.018 0.000 0.264 73 L C 0.081 176.614 176.870 -0.563 0.000 1.016 73 L CA -0.848 53.595 54.840 -0.661 0.000 0.821 73 L CB 2.413 43.808 42.059 -1.108 0.000 1.346 73 L HN 0.522 nan 8.230 nan 0.000 0.429 74 R N -0.417 119.957 120.500 -0.209 0.000 2.947 74 R HA 0.390 4.719 4.340 -0.018 0.000 0.253 74 R C 0.650 177.039 176.300 0.148 0.000 1.208 74 R CA -0.912 55.205 56.100 0.028 0.000 1.012 74 R CB 1.483 31.788 30.300 0.007 0.000 1.267 74 R HN 0.610 nan 8.270 nan 0.000 0.473 75 R N 0.624 121.190 120.500 0.110 0.000 2.193 75 R HA -0.104 4.226 4.340 -0.018 0.000 0.229 75 R C 0.491 176.829 176.300 0.063 0.000 1.110 75 R CA 2.052 58.200 56.100 0.080 0.000 0.988 75 R CB -0.338 29.984 30.300 0.038 0.000 0.871 75 R HN 0.579 nan 8.270 nan 0.000 0.458 76 D N 1.146 121.583 120.400 0.062 0.000 2.363 76 D HA -0.093 4.537 4.640 -0.018 0.000 0.226 76 D C 0.646 176.994 176.300 0.079 0.000 1.020 76 D CA -0.155 53.881 54.000 0.060 0.000 0.892 76 D CB -0.222 40.611 40.800 0.055 0.000 0.900 76 D HN 0.191 nan 8.370 nan 0.000 0.531 77 L N 1.245 122.526 121.223 0.096 0.000 2.540 77 L HA 0.049 4.378 4.340 -0.018 0.000 0.276 77 L C -0.539 176.409 176.870 0.129 0.000 1.212 77 L CA 0.119 55.032 54.840 0.122 0.000 0.893 77 L CB 0.891 43.030 42.059 0.134 0.000 1.138 77 L HN -0.146 nan 8.230 nan 0.000 0.491 78 V N 6.887 126.900 119.914 0.165 0.000 2.347 78 V HA 0.196 4.305 4.120 -0.018 0.000 0.280 78 V C -0.862 175.361 176.094 0.214 0.000 1.021 78 V CA -0.475 61.916 62.300 0.151 0.000 0.847 78 V CB 0.904 32.800 31.823 0.122 0.000 0.990 78 V HN 0.644 nan 8.190 nan 0.000 0.444 79 Y N 6.001 126.316 120.300 0.024 0.000 2.478 79 Y HA 0.455 4.995 4.550 -0.017 0.000 0.329 79 Y C 0.394 176.234 175.900 -0.100 0.000 0.967 79 Y CA -0.879 57.228 58.100 0.012 0.000 1.255 79 Y CB 0.722 39.160 38.460 -0.038 0.000 1.103 79 Y HN 0.617 nan 8.280 nan 0.000 0.497 80 N N 6.657 125.060 118.700 -0.496 0.000 2.444 80 N HA 0.188 4.917 4.740 -0.018 0.000 0.271 80 N C -1.045 174.013 175.510 -0.754 0.000 1.069 80 N CA -0.262 52.429 53.050 -0.599 0.000 0.965 80 N CB 1.228 39.191 38.487 -0.872 0.000 1.092 80 N HN 0.578 nan 8.380 nan 0.000 0.476 81 K N 1.933 122.032 120.400 -0.502 0.000 2.389 81 K HA 0.308 4.618 4.320 -0.018 0.000 0.261 81 K C 0.459 176.959 176.600 -0.166 0.000 1.014 81 K CA -0.463 55.581 56.287 -0.406 0.000 0.920 81 K CB 1.759 34.009 32.500 -0.417 0.000 1.149 81 K HN 0.197 nan 8.250 nan 0.000 0.444 82 V N 1.063 120.913 119.914 -0.105 0.000 2.581 82 V HA -0.037 4.072 4.120 -0.018 0.000 0.240 82 V C 0.984 177.151 176.094 0.122 0.000 1.054 82 V CA 1.186 63.499 62.300 0.021 0.000 1.076 82 V CB 0.645 32.521 31.823 0.089 0.000 0.748 82 V HN 0.907 nan 8.190 nan 0.000 0.474 83 T N -3.433 111.232 114.554 0.185 0.000 2.864 83 T HA 0.429 4.769 4.350 -0.018 0.000 0.289 83 T C -2.479 172.330 174.700 0.181 0.000 1.082 83 T CA -1.625 60.580 62.100 0.175 0.000 1.009 83 T CB 1.620 70.602 68.868 0.190 0.000 1.234 83 T HN -0.061 nan 8.240 nan 0.000 0.526 84 P HA 0.060 nan 4.420 nan 0.000 0.225 84 P C 0.934 178.287 177.300 0.088 0.000 1.148 84 P CA 1.023 64.189 63.100 0.111 0.000 0.779 84 P CB -0.040 31.704 31.700 0.072 0.000 0.780 85 T N -6.170 108.464 114.554 0.133 0.000 3.231 85 T HA 0.308 4.647 4.350 -0.018 0.000 0.292 85 T C -0.391 174.484 174.700 0.292 0.000 1.001 85 T CA -0.413 61.801 62.100 0.191 0.000 0.920 85 T CB -0.599 68.364 68.868 0.159 0.000 1.140 85 T HN -0.132 nan 8.240 nan 0.000 0.525 86 F N 2.263 122.242 119.950 0.049 0.000 2.617 86 F HA 0.585 5.103 4.527 -0.016 0.000 0.325 86 F C -1.188 174.697 175.800 0.142 0.000 1.179 86 F CA -1.528 56.470 58.000 -0.004 0.000 0.965 86 F CB 1.108 40.071 39.000 -0.062 0.000 1.232 86 F HN 0.229 nan 8.300 nan 0.000 0.461 87 H N 3.711 122.537 119.070 -0.407 0.000 2.797 87 H HA 0.664 5.210 4.556 -0.017 0.000 0.372 87 H C -1.202 173.713 175.328 -0.688 0.000 1.168 87 H CA -1.073 54.625 56.048 -0.583 0.000 1.163 87 H CB 2.402 32.056 29.762 -0.181 0.000 1.778 87 H HN 0.761 nan 8.280 nan 0.000 0.551 88 H N -1.107 117.661 119.070 -0.503 0.000 3.014 88 H HA 0.478 5.024 4.556 -0.016 0.000 0.337 88 H C -1.678 173.706 175.328 0.093 0.000 1.320 88 H CA -1.143 54.674 56.048 -0.385 0.000 1.128 88 H CB 1.207 30.461 29.762 -0.848 0.000 1.862 88 H HN 0.788 nan 8.280 nan 0.000 0.536 89 W N 0.159 121.629 121.300 0.283 0.000 2.961 89 W HA 0.760 5.411 4.660 -0.014 0.000 0.368 89 W C -1.616 175.170 176.519 0.445 0.000 1.213 89 W CA -1.346 56.181 57.345 0.304 0.000 1.173 89 W CB 1.171 30.806 29.460 0.292 0.000 1.487 89 W HN 0.944 nan 8.180 nan 0.000 0.585 90 R N 0.784 121.628 120.500 0.572 0.000 2.808 90 R HA 0.855 5.184 4.340 -0.018 0.000 0.272 90 R C -1.702 174.912 176.300 0.524 0.000 0.995 90 R CA -1.032 55.328 56.100 0.433 0.000 0.917 90 R CB 2.270 32.725 30.300 0.259 0.000 1.217 90 R HN 0.680 nan 8.270 nan 0.000 0.471 91 I N 2.380 123.237 120.570 0.478 0.000 2.439 91 I HA 0.341 4.501 4.170 -0.018 0.000 0.283 91 I C 0.784 177.030 176.117 0.215 0.000 1.023 91 I CA -0.049 61.457 61.300 0.344 0.000 1.100 91 I CB 1.560 39.791 38.000 0.385 0.000 1.238 91 I HN 1.142 nan 8.210 nan 0.000 0.445 92 G N 5.822 114.712 108.800 0.150 0.000 2.622 92 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.307 92 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.307 92 G C 0.481 175.424 174.900 0.071 0.000 1.226 92 G CA 0.612 45.769 45.100 0.096 0.000 0.997 92 G HN 0.608 nan 8.290 nan 0.000 0.551 93 D N 1.802 122.221 120.400 0.032 0.000 2.340 93 D HA 0.122 4.752 4.640 -0.018 0.000 0.220 93 D C 0.994 177.250 176.300 -0.073 0.000 1.039 93 D CA 0.586 54.576 54.000 -0.016 0.000 0.866 93 D CB 0.160 40.943 40.800 -0.028 0.000 0.913 93 D HN 0.418 nan 8.370 nan 0.000 0.523 94 K N 1.493 121.854 120.400 -0.065 0.000 2.234 94 K HA 0.226 4.536 4.320 -0.018 0.000 0.282 94 K C 0.220 176.569 176.600 -0.418 0.000 1.039 94 K CA -0.399 55.738 56.287 -0.250 0.000 0.928 94 K CB 1.298 33.702 32.500 -0.160 0.000 1.039 94 K HN -0.301 nan 8.250 nan 0.000 0.470 95 K N 3.129 123.133 120.400 -0.660 0.000 2.270 95 K HA 0.499 4.808 4.320 -0.018 0.000 0.255 95 K C -0.738 175.421 176.600 -0.736 0.000 0.936 95 K CA -0.575 55.423 56.287 -0.482 0.000 0.809 95 K CB 1.190 33.480 32.500 -0.350 0.000 1.131 95 K HN 0.377 nan 8.250 nan 0.000 0.427 96 F N -0.649 119.200 119.950 -0.169 0.000 2.588 96 F HA 0.678 5.195 4.527 -0.017 0.000 0.310 96 F C 0.607 175.965 175.800 -0.736 0.000 1.082 96 F CA -0.773 56.946 58.000 -0.468 0.000 0.929 96 F CB 2.779 41.239 39.000 -0.901 0.000 1.254 96 F HN 0.623 nan 8.300 nan 0.000 0.455 97 G N 0.972 109.557 108.800 -0.359 0.000 2.650 97 G HA2 0.780 4.730 3.960 -0.018 0.000 0.295 97 G HA3 0.780 4.730 3.960 -0.018 0.000 0.295 97 G C -2.329 172.458 174.900 -0.188 0.000 1.397 97 G CA -0.888 43.945 45.100 -0.445 0.000 0.781 97 G HN 0.577 nan 8.290 nan 0.000 0.486 98 L N 0.063 121.203 121.223 -0.139 0.000 2.431 98 L HA 0.543 4.872 4.340 -0.018 0.000 0.266 98 L C -0.495 176.169 176.870 -0.343 0.000 0.978 98 L CA -0.722 53.911 54.840 -0.346 0.000 0.822 98 L CB 2.800 44.421 42.059 -0.729 0.000 1.310 98 L HN 0.456 nan 8.230 nan 0.000 0.409 99 T N 2.360 116.708 114.554 -0.343 0.000 2.749 99 T HA 0.568 4.908 4.350 -0.018 0.000 0.287 99 T C -0.405 174.074 174.700 -0.368 0.000 0.970 99 T CA -0.202 61.757 62.100 -0.235 0.000 0.980 99 T CB 0.273 69.058 68.868 -0.137 0.000 0.924 99 T HN 0.080 nan 8.240 nan 0.000 0.456 100 F N 1.276 121.188 119.950 -0.064 0.000 2.378 100 F HA 0.314 4.831 4.527 -0.017 0.000 0.325 100 F C 1.950 177.729 175.800 -0.035 0.000 1.097 100 F CA -0.675 57.285 58.000 -0.067 0.000 1.079 100 F CB 0.920 39.863 39.000 -0.096 0.000 1.240 100 F HN 0.521 nan 8.300 nan 0.000 0.519 101 Q N 0.183 120.091 119.800 0.179 0.000 2.311 101 Q HA 0.027 4.356 4.340 -0.018 0.000 0.203 101 Q C -0.050 176.005 176.000 0.093 0.000 0.954 101 Q CA 0.857 56.719 55.803 0.099 0.000 0.885 101 Q CB 0.195 28.980 28.738 0.079 0.000 0.963 101 Q HN 0.678 nan 8.270 nan 0.000 0.471 102 S N -2.342 113.427 115.700 0.115 0.000 2.565 102 S HA 0.295 4.754 4.470 -0.018 0.000 0.269 102 S C -2.680 171.945 174.600 0.041 0.000 1.153 102 S CA -1.316 56.924 58.200 0.067 0.000 0.835 102 S CB 1.670 64.899 63.200 0.048 0.000 1.122 102 S HN -0.293 nan 8.310 nan 0.000 0.462 103 P HA 0.005 nan 4.420 nan 0.000 0.218 103 P C 1.553 178.830 177.300 -0.039 0.000 1.148 103 P CA 1.993 65.088 63.100 -0.009 0.000 0.822 103 P CB -0.149 31.559 31.700 0.014 0.000 0.784 104 A N -0.293 122.517 122.820 -0.017 0.000 1.930 104 A HA -0.198 4.111 4.320 -0.018 0.000 0.217 104 A C 1.983 179.542 177.584 -0.041 0.000 1.175 104 A CA 1.921 53.946 52.037 -0.020 0.000 0.627 104 A CB -1.325 17.675 19.000 0.002 0.000 0.815 104 A HN 0.073 nan 8.150 nan 0.000 0.443 105 D N 0.124 120.502 120.400 -0.036 0.000 2.117 105 D HA -0.041 4.588 4.640 -0.018 0.000 0.197 105 D C 2.251 178.374 176.300 -0.293 0.000 0.987 105 D CA 1.531 55.513 54.000 -0.030 0.000 0.829 105 D CB -0.403 40.462 40.800 0.110 0.000 0.961 105 D HN 0.397 nan 8.370 nan 0.000 0.460 106 A N 0.853 123.300 122.820 -0.622 0.000 1.902 106 A HA -0.198 4.112 4.320 -0.018 0.000 0.217 106 A C 2.161 179.532 177.584 -0.355 0.000 1.181 106 A CA 1.305 52.617 52.037 -1.209 0.000 0.623 106 A CB -0.409 18.024 19.000 -0.944 0.000 0.818 106 A HN 0.128 nan 8.150 nan 0.000 0.443 107 R N -0.631 119.779 120.500 -0.150 0.000 2.081 107 R HA -0.077 4.253 4.340 -0.018 0.000 0.235 107 R C 2.489 178.770 176.300 -0.031 0.000 1.131 107 R CA 1.166 57.244 56.100 -0.037 0.000 0.960 107 R CB -0.461 29.823 30.300 -0.026 0.000 0.856 107 R HN 0.522 nan 8.270 nan 0.000 0.436 108 A N 0.663 123.464 122.820 -0.032 0.000 1.902 108 A HA -0.184 4.126 4.320 -0.018 0.000 0.217 108 A C 1.943 179.538 177.584 0.019 0.000 1.181 108 A CA 1.073 53.112 52.037 0.003 0.000 0.623 108 A CB -0.577 18.446 19.000 0.038 0.000 0.818 108 A HN 0.303 nan 8.150 nan 0.000 0.443 109 F N 0.792 120.691 119.950 -0.086 0.000 2.146 109 F HA -0.132 4.386 4.527 -0.015 0.000 0.298 109 F C 1.962 177.721 175.800 -0.068 0.000 1.096 109 F CA 1.962 59.960 58.000 -0.005 0.000 1.275 109 F CB -0.262 38.827 39.000 0.149 0.000 1.008 109 F HN 0.383 nan 8.300 nan 0.000 0.480 110 D N -0.354 120.091 120.400 0.075 0.000 2.144 110 D HA -0.180 4.450 4.640 -0.018 0.000 0.199 110 D C 2.285 178.457 176.300 -0.213 0.000 0.984 110 D CA 1.426 55.387 54.000 -0.065 0.000 0.834 110 D CB -0.073 40.782 40.800 0.091 0.000 0.955 110 D HN 0.190 nan 8.370 nan 0.000 0.465 111 R N -0.391 120.016 120.500 -0.154 0.000 2.081 111 R HA -0.012 4.317 4.340 -0.018 0.000 0.235 111 R C 2.504 178.646 176.300 -0.265 0.000 1.131 111 R CA 1.180 57.175 56.100 -0.176 0.000 0.960 111 R CB -0.569 29.666 30.300 -0.109 0.000 0.856 111 R HN 0.254 nan 8.270 nan 0.000 0.436 112 G N 1.703 110.323 108.800 -0.300 0.000 2.446 112 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.217 112 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.217 112 G C 1.412 175.959 174.900 -0.589 0.000 1.168 112 G CA 0.466 45.343 45.100 -0.371 0.000 0.771 112 G HN 0.073 nan 8.290 nan 0.000 0.551 113 I N 0.763 120.923 120.570 -0.683 0.000 2.208 113 I HA -0.126 4.033 4.170 -0.018 0.000 0.245 113 I C 2.862 178.565 176.117 -0.690 0.000 1.097 113 I CA 1.211 62.057 61.300 -0.757 0.000 1.363 113 I CB -0.853 36.611 38.000 -0.893 0.000 1.051 113 I HN 0.199 nan 8.210 nan 0.000 0.413 114 R N -0.078 120.113 120.500 -0.515 0.000 2.092 114 R HA -0.085 4.244 4.340 -0.018 0.000 0.231 114 R C 2.428 178.454 176.300 -0.458 0.000 1.119 114 R CA 0.799 56.659 56.100 -0.401 0.000 0.970 114 R CB -0.148 29.989 30.300 -0.272 0.000 0.864 114 R HN 0.281 nan 8.270 nan 0.000 0.440 115 R N 0.349 120.541 120.500 -0.515 0.000 2.081 115 R HA -0.043 4.287 4.340 -0.018 0.000 0.235 115 R C 2.204 177.943 176.300 -0.935 0.000 1.131 115 R CA 1.507 57.264 56.100 -0.573 0.000 0.960 115 R CB -0.635 29.387 30.300 -0.464 0.000 0.856 115 R HN 0.227 nan 8.270 nan 0.000 0.436 116 A N 1.170 123.195 122.820 -1.325 0.000 1.902 116 A HA -0.121 4.188 4.320 -0.018 0.000 0.217 116 A C 2.311 179.304 177.584 -0.984 0.000 1.181 116 A CA 1.215 52.346 52.037 -1.510 0.000 0.623 116 A CB -0.502 17.456 19.000 -1.737 0.000 0.818 116 A HN 0.195 nan 8.150 nan 0.000 0.443 117 I N 0.230 120.286 120.570 -0.857 0.000 2.252 117 I HA -0.280 3.880 4.170 -0.018 0.000 0.245 117 I C 2.579 178.509 176.117 -0.312 0.000 1.102 117 I CA 1.789 62.806 61.300 -0.473 0.000 1.385 117 I CB -0.432 37.367 38.000 -0.335 0.000 1.064 117 I HN 0.662 nan 8.210 nan 0.000 0.414 118 E N 0.484 120.487 120.200 -0.329 0.000 2.268 118 E HA -0.225 4.114 4.350 -0.018 0.000 0.195 118 E C 1.026 177.521 176.600 -0.175 0.000 0.995 118 E CA 1.343 57.614 56.400 -0.215 0.000 0.836 118 E CB -0.150 29.434 29.700 -0.193 0.000 0.763 118 E HN 0.387 nan 8.360 nan 0.000 0.491 119 D N 0.447 120.717 120.400 -0.217 0.000 2.350 119 D HA 0.155 4.784 4.640 -0.018 0.000 0.213 119 D C 0.181 176.435 176.300 -0.076 0.000 1.031 119 D CA 0.019 53.947 54.000 -0.120 0.000 0.861 119 D CB 0.170 40.925 40.800 -0.075 0.000 0.926 119 D HN 0.165 nan 8.370 nan 0.000 0.520 120 L N 1.346 122.510 121.223 -0.099 0.000 2.525 120 L HA 0.034 4.364 4.340 -0.018 0.000 0.278 120 L C 1.116 177.975 176.870 -0.018 0.000 1.218 120 L CA -0.003 54.817 54.840 -0.033 0.000 0.878 120 L CB 0.442 42.495 42.059 -0.011 0.000 1.127 120 L HN 0.001 nan 8.230 nan 0.000 0.492 121 S N 2.239 117.940 115.700 0.002 0.000 2.730 121 S HA 0.406 4.866 4.470 -0.018 0.000 0.284 121 S C -0.423 174.180 174.600 0.006 0.000 1.153 121 S CA -1.015 57.186 58.200 0.001 0.000 0.995 121 S CB 1.557 64.760 63.200 0.006 0.000 1.058 121 S HN 0.619 nan 8.310 nan 0.000 0.552 122 Q N 0.385 120.187 119.800 0.003 0.000 2.524 122 Q HA 0.502 4.831 4.340 -0.018 0.000 0.246 122 Q C 0.474 176.479 176.000 0.009 0.000 1.063 122 Q CA -0.229 55.577 55.803 0.005 0.000 0.945 122 Q CB -0.190 28.550 28.738 0.003 0.000 1.292 122 Q HN 0.859 nan 8.270 nan 0.000 0.518 123 G N 0.000 108.806 108.800 0.010 0.000 5.446 123 G HA2 0.000 3.950 3.960 -0.018 0.000 0.244 123 G HA3 0.000 3.950 3.960 -0.018 0.000 0.244 123 G CA 0.000 45.107 45.100 0.011 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925