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 2z6k_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDMMDLPRSR INAGMLAQFI DKPVCFVGRL EKIHPTGKMF ILSDGEGKNG DATA SEQUENCE TIELMEPLDE EISGIVEVVG RVTAKATILC TSYVQFKEDS HPFDLGLYNE DATA SEQUENCE AVKIIHDFPQ FYPLGIV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.016 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 D N 5.044 125.455 120.400 0.018 0.000 4.323 3 D HA -0.234 4.407 4.640 0.000 0.000 0.228 3 D C 0.644 176.958 176.300 0.022 0.000 1.011 3 D CA 1.628 55.639 54.000 0.019 0.000 1.233 3 D CB 0.104 40.913 40.800 0.015 0.000 0.738 3 D HN 0.683 nan 8.370 nan 0.000 0.375 4 M N 3.923 123.540 119.600 0.028 0.000 2.628 4 M HA 0.054 4.534 4.480 0.000 0.000 0.232 4 M C 1.308 177.629 176.300 0.034 0.000 1.128 4 M CA -0.010 55.310 55.300 0.033 0.000 1.040 4 M CB 0.192 32.816 32.600 0.040 0.000 1.608 4 M HN 0.513 nan 8.290 nan 0.000 0.507 5 M N -0.550 119.067 119.600 0.028 0.000 2.700 5 M HA -0.079 4.402 4.480 0.000 0.000 0.249 5 M C 0.192 176.508 176.300 0.025 0.000 1.082 5 M CA 1.114 56.431 55.300 0.027 0.000 1.077 5 M CB -0.807 31.805 32.600 0.020 0.000 1.477 5 M HN 0.124 nan 8.290 nan 0.000 0.529 6 D N 0.317 120.732 120.400 0.025 0.000 2.431 6 D HA 0.360 5.000 4.640 0.000 0.000 0.213 6 D C 0.261 176.576 176.300 0.026 0.000 1.130 6 D CA 0.200 54.213 54.000 0.022 0.000 0.834 6 D CB 1.076 41.887 40.800 0.018 0.000 0.985 6 D HN 0.280 nan 8.370 nan 0.000 0.504 7 L N 0.473 121.716 121.223 0.034 0.000 2.301 7 L HA 0.451 4.791 4.340 0.000 0.000 0.264 7 L C -2.328 174.570 176.870 0.048 0.000 1.016 7 L CA -2.130 52.734 54.840 0.040 0.000 0.821 7 L CB 1.932 44.018 42.059 0.045 0.000 1.346 7 L HN -0.331 nan 8.230 nan 0.000 0.429 8 P HA 0.249 nan 4.420 nan 0.000 0.269 8 P C -1.327 176.025 177.300 0.086 0.000 1.209 8 P CA -0.206 62.934 63.100 0.067 0.000 0.776 8 P CB 0.521 32.264 31.700 0.071 0.000 0.876 9 R N 0.915 121.472 120.500 0.095 0.000 2.686 9 R HA 0.550 4.890 4.340 0.000 0.000 0.286 9 R C -0.607 175.762 176.300 0.115 0.000 0.969 9 R CA -0.564 55.597 56.100 0.101 0.000 0.898 9 R CB 1.676 32.029 30.300 0.088 0.000 1.183 9 R HN 0.326 nan 8.270 nan 0.000 0.456 10 S N 2.005 117.762 115.700 0.095 0.000 2.457 10 S HA 0.333 4.803 4.470 0.000 0.000 0.289 10 S C -0.254 174.357 174.600 0.018 0.000 1.163 10 S CA -0.735 57.513 58.200 0.080 0.000 1.078 10 S CB 0.838 64.076 63.200 0.062 0.000 0.987 10 S HN 0.325 nan 8.310 nan 0.000 0.482 11 R N 2.852 123.392 120.500 0.067 0.000 2.316 11 R HA 0.400 4.740 4.340 0.000 0.000 0.314 11 R C 0.149 176.488 176.300 0.065 0.000 1.069 11 R CA 0.051 56.199 56.100 0.080 0.000 0.959 11 R CB -0.080 30.272 30.300 0.086 0.000 0.987 11 R HN 0.624 nan 8.270 nan 0.000 0.446 12 I N -0.635 119.960 120.570 0.041 0.000 3.108 12 I HA 0.520 4.690 4.170 0.000 0.000 0.312 12 I C -0.528 175.637 176.117 0.080 0.000 1.095 12 I CA -1.517 59.797 61.300 0.024 0.000 1.000 12 I CB 2.189 40.110 38.000 -0.131 0.000 1.229 12 I HN 0.431 nan 8.210 nan 0.000 0.454 13 N N 1.698 120.457 118.700 0.098 0.000 2.671 13 N HA 0.576 5.316 4.740 0.000 0.000 0.303 13 N C 0.466 176.209 175.510 0.390 0.000 1.277 13 N CA -0.316 52.819 53.050 0.143 0.000 0.933 13 N CB 1.007 39.535 38.487 0.068 0.000 1.190 13 N HN 0.770 nan 8.380 nan 0.000 0.600 14 A N -0.544 122.570 122.820 0.489 0.000 1.929 14 A HA 0.113 4.433 4.320 0.000 0.000 0.216 14 A C 2.010 179.687 177.584 0.155 0.000 1.176 14 A CA 1.520 53.761 52.037 0.339 0.000 0.628 14 A CB -1.740 17.429 19.000 0.281 0.000 0.816 14 A HN 0.811 nan 8.150 nan 0.000 0.444 15 G N -0.202 108.677 108.800 0.132 0.000 2.626 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.224 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.224 15 G C 1.410 176.362 174.900 0.085 0.000 1.095 15 G CA 1.526 46.677 45.100 0.085 0.000 0.738 15 G HN 0.555 nan 8.290 nan 0.000 0.600 16 M N -0.475 119.193 119.600 0.113 0.000 2.382 16 M HA 0.352 4.832 4.480 0.000 0.000 0.247 16 M C 2.067 178.502 176.300 0.224 0.000 1.104 16 M CA -0.160 55.236 55.300 0.159 0.000 1.030 16 M CB 0.192 32.878 32.600 0.143 0.000 1.424 16 M HN 0.061 nan 8.290 nan 0.000 0.486 17 L N 0.778 122.078 121.223 0.129 0.000 1.997 17 L HA -0.279 4.062 4.340 0.000 0.000 0.216 17 L C 2.911 179.864 176.870 0.138 0.000 1.074 17 L CA 1.771 56.669 54.840 0.097 0.000 0.763 17 L CB -0.927 41.127 42.059 -0.008 0.000 0.890 17 L HN 0.400 nan 8.230 nan 0.000 0.434 18 A N -0.504 122.369 122.820 0.088 0.000 1.892 18 A HA -0.278 4.042 4.320 0.000 0.000 0.218 18 A C 1.998 179.612 177.584 0.050 0.000 1.188 18 A CA 1.851 53.920 52.037 0.053 0.000 0.631 18 A CB -0.549 18.468 19.000 0.028 0.000 0.822 18 A HN 0.468 nan 8.150 nan 0.000 0.447 19 Q N -1.908 117.934 119.800 0.070 0.000 2.387 19 Q HA 0.254 4.594 4.340 0.000 0.000 0.211 19 Q C -0.175 175.678 176.000 -0.244 0.000 0.952 19 Q CA 0.513 56.275 55.803 -0.067 0.000 0.957 19 Q CB -0.314 28.367 28.738 -0.094 0.000 1.002 19 Q HN 0.713 nan 8.270 nan 0.000 0.502 20 F N -0.882 119.060 119.950 -0.014 0.000 2.936 20 F HA 0.223 4.750 4.527 0.000 0.000 0.334 20 F C -0.233 175.565 175.800 -0.002 0.000 1.170 20 F CA -0.745 57.255 58.000 -0.001 0.000 1.104 20 F CB 0.828 39.837 39.000 0.015 0.000 1.216 20 F HN -0.080 nan 8.300 nan 0.000 0.518 21 I N 1.277 121.909 120.570 0.104 0.000 2.906 21 I HA -0.150 4.020 4.170 0.000 0.000 0.302 21 I C 1.292 177.444 176.117 0.059 0.000 1.220 21 I CA 0.952 62.289 61.300 0.061 0.000 1.441 21 I CB -0.513 37.498 38.000 0.019 0.000 1.336 21 I HN 0.415 nan 8.210 nan 0.000 0.565 22 D N 1.771 122.204 120.400 0.054 0.000 2.394 22 D HA -0.190 4.451 4.640 0.000 0.000 0.169 22 D C 0.307 176.651 176.300 0.073 0.000 1.214 22 D CA 1.713 55.741 54.000 0.047 0.000 1.131 22 D CB -0.180 40.636 40.800 0.027 0.000 1.157 22 D HN 0.606 nan 8.370 nan 0.000 0.455 23 K N 0.887 121.361 120.400 0.123 0.000 2.355 23 K HA 0.327 4.648 4.320 0.000 0.000 0.270 23 K C -2.461 174.231 176.600 0.153 0.000 1.003 23 K CA -1.072 55.318 56.287 0.173 0.000 0.957 23 K CB 0.040 32.736 32.500 0.326 0.000 0.939 23 K HN 0.198 nan 8.250 nan 0.000 0.482 24 P HA 0.095 nan 4.420 nan 0.000 0.276 24 P C -0.595 176.760 177.300 0.092 0.000 1.230 24 P CA -0.400 62.758 63.100 0.095 0.000 0.776 24 P CB 0.903 32.653 31.700 0.084 0.000 0.888 25 V N 0.421 120.368 119.914 0.055 0.000 3.181 25 V HA 0.679 4.799 4.120 0.000 0.000 0.308 25 V C -1.315 174.816 176.094 0.061 0.000 1.214 25 V CA -0.958 61.352 62.300 0.017 0.000 1.053 25 V CB 2.121 33.911 31.823 -0.055 0.000 1.069 25 V HN 0.608 nan 8.190 nan 0.000 0.441 26 C N 2.555 121.901 119.300 0.077 0.000 2.455 26 C HA 0.722 5.182 4.460 0.000 0.000 0.321 26 C C -0.897 174.195 174.990 0.170 0.000 1.102 26 C CA -0.478 58.613 59.018 0.122 0.000 1.413 26 C CB -0.481 27.333 27.740 0.124 0.000 1.952 26 C HN 0.827 nan 8.230 nan 0.000 0.428 27 F N 6.054 126.010 119.950 0.009 0.000 2.361 27 F HA 0.625 5.152 4.527 -0.000 0.000 0.364 27 F C -0.147 175.626 175.800 -0.045 0.000 1.117 27 F CA -0.339 57.663 58.000 0.004 0.000 1.071 27 F CB 1.186 40.174 39.000 -0.021 0.000 1.188 27 F HN 0.345 nan 8.300 nan 0.000 0.464 28 V N 5.710 125.375 119.914 -0.416 0.000 2.407 28 V HA 0.854 4.974 4.120 0.000 0.000 0.278 28 V C 0.313 176.055 176.094 -0.585 0.000 1.037 28 V CA -0.209 61.760 62.300 -0.552 0.000 0.900 28 V CB 0.766 32.061 31.823 -0.881 0.000 0.983 28 V HN 0.947 nan 8.190 nan 0.000 0.459 29 G N 3.853 112.434 108.800 -0.364 0.000 2.623 29 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 29 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 29 G C -1.520 173.328 174.900 -0.086 0.000 1.437 29 G CA -0.994 44.000 45.100 -0.178 0.000 0.798 29 G HN 0.602 nan 8.290 nan 0.000 0.488 30 R N 0.286 120.781 120.500 -0.008 0.000 2.357 30 R HA 0.420 4.760 4.340 0.000 0.000 0.296 30 R C -0.011 176.314 176.300 0.042 0.000 1.052 30 R CA -0.677 55.426 56.100 0.005 0.000 0.988 30 R CB 0.955 31.272 30.300 0.028 0.000 1.025 30 R HN 0.506 nan 8.270 nan 0.000 0.469 31 L N 4.714 125.942 121.223 0.010 0.000 2.562 31 L HA -0.025 4.315 4.340 0.000 0.000 0.271 31 L C 0.637 177.529 176.870 0.037 0.000 1.167 31 L CA 0.306 55.157 54.840 0.018 0.000 0.917 31 L CB 0.557 42.570 42.059 -0.076 0.000 1.187 31 L HN 0.793 nan 8.230 nan 0.000 0.482 32 E N 4.140 124.385 120.200 0.076 0.000 2.175 32 E HA 0.129 4.479 4.350 0.000 0.000 0.195 32 E C -0.128 176.503 176.600 0.051 0.000 0.934 32 E CA 0.558 56.994 56.400 0.060 0.000 0.870 32 E CB 0.417 30.160 29.700 0.072 0.000 0.838 32 E HN 0.537 nan 8.360 nan 0.000 0.474 33 K N 0.193 120.639 120.400 0.076 0.000 2.527 33 K HA 0.480 4.800 4.320 0.000 0.000 0.260 33 K C -1.390 175.272 176.600 0.104 0.000 0.937 33 K CA -0.428 55.899 56.287 0.066 0.000 0.826 33 K CB 1.747 34.285 32.500 0.062 0.000 1.359 33 K HN -0.144 nan 8.250 nan 0.000 0.434 34 I N 2.600 123.210 120.570 0.068 0.000 2.406 34 I HA 0.217 4.387 4.170 0.000 0.000 0.290 34 I C -0.286 175.893 176.117 0.103 0.000 0.999 34 I CA -0.978 60.380 61.300 0.098 0.000 1.124 34 I CB 1.527 39.532 38.000 0.009 0.000 1.289 34 I HN 0.648 nan 8.210 nan 0.000 0.441 35 H N 8.408 127.514 119.070 0.061 0.000 2.848 35 H HA 0.110 4.666 4.556 0.000 0.000 0.341 35 H C -1.517 173.826 175.328 0.025 0.000 1.060 35 H CA -0.658 55.412 56.048 0.037 0.000 1.444 35 H CB 1.112 30.896 29.762 0.036 0.000 1.446 35 H HN 0.314 nan 8.280 nan 0.000 0.583 36 P HA -0.270 nan 4.420 nan 0.000 0.218 36 P C 1.220 178.538 177.300 0.030 0.000 1.154 36 P CA 2.450 65.488 63.100 -0.104 0.000 0.872 36 P CB -0.123 31.457 31.700 -0.199 0.000 0.790 37 T N -4.388 110.268 114.554 0.169 0.000 2.881 37 T HA 0.068 4.418 4.350 0.000 0.000 0.270 37 T C 1.762 176.536 174.700 0.123 0.000 1.068 37 T CA 1.293 63.496 62.100 0.172 0.000 1.131 37 T CB -1.243 67.769 68.868 0.241 0.000 0.871 37 T HN 0.333 nan 8.240 nan 0.000 0.479 38 G N 1.384 110.269 108.800 0.142 0.000 2.176 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 38 G C 0.847 175.819 174.900 0.120 0.000 0.979 38 G CA 0.455 45.619 45.100 0.106 0.000 0.641 38 G HN 0.555 nan 8.290 nan 0.000 0.530 39 K N -0.885 119.582 120.400 0.111 0.000 2.356 39 K HA 0.334 4.654 4.320 0.000 0.000 0.195 39 K C 1.098 177.712 176.600 0.024 0.000 1.037 39 K CA 0.745 57.066 56.287 0.057 0.000 1.014 39 K CB 0.305 32.810 32.500 0.008 0.000 0.815 39 K HN 0.479 nan 8.250 nan 0.000 0.507 40 M N 0.780 120.404 119.600 0.039 0.000 2.550 40 M HA 0.400 4.880 4.480 0.000 0.000 0.292 40 M C -1.879 174.507 176.300 0.144 0.000 1.221 40 M CA -0.919 54.357 55.300 -0.041 0.000 0.873 40 M CB 1.847 34.320 32.600 -0.211 0.000 1.727 40 M HN 0.012 nan 8.290 nan 0.000 0.459 41 F N 1.985 121.911 119.950 -0.041 0.000 2.686 41 F HA 0.778 5.305 4.527 0.001 0.000 0.311 41 F C -1.980 173.799 175.800 -0.035 0.000 1.128 41 F CA -1.226 56.757 58.000 -0.029 0.000 0.946 41 F CB 0.946 39.910 39.000 -0.061 0.000 1.336 41 F HN 0.337 nan 8.300 nan 0.000 0.457 42 I N 3.652 124.353 120.570 0.218 0.000 2.404 42 I HA 0.511 4.681 4.170 0.000 0.000 0.293 42 I C -0.675 175.563 176.117 0.202 0.000 0.992 42 I CA -0.882 60.480 61.300 0.102 0.000 1.149 42 I CB 1.379 39.426 38.000 0.078 0.000 1.315 42 I HN 0.615 nan 8.210 nan 0.000 0.446 43 L N 4.737 126.066 121.223 0.177 0.000 2.346 43 L HA 0.526 4.866 4.340 0.000 0.000 0.274 43 L C 0.261 177.289 176.870 0.263 0.000 1.007 43 L CA -0.630 54.362 54.840 0.253 0.000 0.818 43 L CB 2.262 44.545 42.059 0.374 0.000 1.284 43 L HN 0.689 nan 8.230 nan 0.000 0.424 44 S N -0.570 115.243 115.700 0.188 0.000 2.451 44 S HA 0.464 4.934 4.470 0.000 0.000 0.301 44 S C -0.631 174.041 174.600 0.120 0.000 1.116 44 S CA -0.968 57.330 58.200 0.163 0.000 1.093 44 S CB 1.629 64.889 63.200 0.100 0.000 1.017 44 S HN 0.630 nan 8.310 nan 0.000 0.482 45 D N 2.045 122.520 120.400 0.125 0.000 2.414 45 D HA 0.329 4.970 4.640 0.000 0.000 0.259 45 D C 1.531 177.852 176.300 0.035 0.000 1.269 45 D CA -0.230 53.766 54.000 -0.008 0.000 1.028 45 D CB -0.449 40.338 40.800 -0.021 0.000 1.093 45 D HN 0.558 nan 8.370 nan 0.000 0.545 46 G N -1.423 107.405 108.800 0.047 0.000 2.535 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 46 G C 0.865 175.792 174.900 0.046 0.000 1.122 46 G CA 0.276 45.417 45.100 0.069 0.000 0.769 46 G HN 0.592 nan 8.290 nan 0.000 0.549 47 E N -0.696 119.532 120.200 0.047 0.000 2.501 47 E HA 0.323 4.673 4.350 0.000 0.000 0.200 47 E C 1.556 178.184 176.600 0.047 0.000 1.016 47 E CA 0.103 56.528 56.400 0.042 0.000 0.921 47 E CB 0.336 30.061 29.700 0.042 0.000 1.034 47 E HN 0.273 nan 8.360 nan 0.000 0.468 48 G N 2.121 110.953 108.800 0.054 0.000 2.153 48 G HA2 -0.328 3.633 3.960 0.000 0.000 0.252 48 G HA3 -0.328 3.633 3.960 0.000 0.000 0.252 48 G C 0.103 175.043 174.900 0.066 0.000 0.994 48 G CA 0.451 45.584 45.100 0.056 0.000 0.698 48 G HN 0.159 nan 8.290 nan 0.000 0.521 49 K N -0.302 120.149 120.400 0.085 0.000 2.106 49 K HA 0.472 4.792 4.320 0.000 0.000 0.246 49 K C -0.293 176.387 176.600 0.134 0.000 0.987 49 K CA -0.971 55.372 56.287 0.094 0.000 0.904 49 K CB 0.661 33.216 32.500 0.091 0.000 1.071 49 K HN 0.057 nan 8.250 nan 0.000 0.453 50 N N 0.128 118.888 118.700 0.101 0.000 2.430 50 N HA 0.373 5.113 4.740 0.000 0.000 0.292 50 N C -0.662 174.865 175.510 0.028 0.000 1.051 50 N CA -0.293 52.810 53.050 0.089 0.000 0.917 50 N CB 1.882 40.396 38.487 0.045 0.000 1.164 50 N HN 0.746 nan 8.380 nan 0.000 0.484 51 G N -0.136 108.641 108.800 -0.039 0.000 2.495 51 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 51 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 51 G C -0.874 173.853 174.900 -0.289 0.000 1.257 51 G CA -0.389 44.504 45.100 -0.345 0.000 0.962 51 G HN 0.333 nan 8.290 nan 0.000 0.483 52 T N 3.018 117.395 114.554 -0.295 0.000 2.767 52 T HA 0.428 4.779 4.350 0.000 0.000 0.284 52 T C 0.154 174.628 174.700 -0.377 0.000 0.973 52 T CA -0.319 61.620 62.100 -0.268 0.000 0.996 52 T CB 1.082 69.839 68.868 -0.185 0.000 0.927 52 T HN 0.243 nan 8.240 nan 0.000 0.456 53 I N 3.219 123.465 120.570 -0.539 0.000 2.321 53 I HA 0.383 4.553 4.170 0.000 0.000 0.291 53 I C 0.595 176.381 176.117 -0.551 0.000 0.998 53 I CA -0.639 60.247 61.300 -0.690 0.000 1.227 53 I CB 1.129 38.321 38.000 -1.346 0.000 1.368 53 I HN 0.648 nan 8.210 nan 0.000 0.466 54 E N 5.476 125.479 120.200 -0.327 0.000 2.248 54 E HA 0.702 5.053 4.350 0.000 0.000 0.272 54 E C -0.976 175.550 176.600 -0.123 0.000 1.008 54 E CA -0.631 55.649 56.400 -0.201 0.000 0.856 54 E CB 2.294 31.908 29.700 -0.143 0.000 1.120 54 E HN 0.409 nan 8.360 nan 0.000 0.397 55 L N 2.220 123.411 121.223 -0.053 0.000 2.333 55 L HA 0.326 4.666 4.340 0.000 0.000 0.263 55 L C 0.706 177.588 176.870 0.020 0.000 1.014 55 L CA -0.894 53.959 54.840 0.021 0.000 0.820 55 L CB 1.490 43.605 42.059 0.094 0.000 1.352 55 L HN 0.560 nan 8.230 nan 0.000 0.421 56 M N -0.212 119.412 119.600 0.040 0.000 2.171 56 M HA 0.109 4.590 4.480 0.000 0.000 0.260 56 M C 0.250 176.573 176.300 0.038 0.000 1.087 56 M CA 1.316 56.635 55.300 0.031 0.000 1.154 56 M CB -0.228 32.391 32.600 0.032 0.000 1.331 56 M HN 0.455 nan 8.290 nan 0.000 0.431 57 E N 0.708 120.942 120.200 0.058 0.000 2.191 57 E HA 0.373 4.723 4.350 0.000 0.000 0.278 57 E C -2.289 174.356 176.600 0.076 0.000 0.972 57 E CA -2.202 54.233 56.400 0.059 0.000 0.804 57 E CB 0.423 30.159 29.700 0.060 0.000 1.110 57 E HN 0.065 nan 8.360 nan 0.000 0.394 58 P HA -0.055 nan 4.420 nan 0.000 0.264 58 P C 0.136 177.487 177.300 0.085 0.000 1.179 58 P CA 0.187 63.330 63.100 0.072 0.000 0.763 58 P CB 0.422 32.156 31.700 0.057 0.000 0.806 59 L N 2.829 124.103 121.223 0.086 0.000 2.593 59 L HA -0.132 4.208 4.340 0.000 0.000 0.287 59 L C 1.730 178.644 176.870 0.073 0.000 1.243 59 L CA 0.578 55.464 54.840 0.077 0.000 0.890 59 L CB 0.092 42.141 42.059 -0.018 0.000 1.134 59 L HN 0.517 nan 8.230 nan 0.000 0.502 60 D N 1.327 121.795 120.400 0.113 0.000 2.085 60 D HA -0.082 4.558 4.640 0.000 0.000 0.199 60 D C 0.814 177.147 176.300 0.054 0.000 0.981 60 D CA 1.164 55.214 54.000 0.083 0.000 0.834 60 D CB 0.473 41.328 40.800 0.091 0.000 0.992 60 D HN 0.660 nan 8.370 nan 0.000 0.457 61 E N 0.381 120.616 120.200 0.059 0.000 2.447 61 E HA 0.222 4.573 4.350 0.000 0.000 0.251 61 E C -0.531 176.068 176.600 -0.002 0.000 0.910 61 E CA -0.617 55.799 56.400 0.027 0.000 0.841 61 E CB 0.728 30.445 29.700 0.028 0.000 1.403 61 E HN -0.070 nan 8.360 nan 0.000 0.400 62 E N 0.332 120.519 120.200 -0.021 0.000 2.331 62 E HA 0.406 4.757 4.350 0.000 0.000 0.272 62 E C -0.237 176.315 176.600 -0.080 0.000 1.036 62 E CA -0.383 55.981 56.400 -0.061 0.000 0.864 62 E CB 0.574 30.245 29.700 -0.048 0.000 1.035 62 E HN 0.429 nan 8.360 nan 0.000 0.408 63 I N 0.025 120.498 120.570 -0.162 0.000 2.892 63 I HA 0.702 4.872 4.170 0.000 0.000 0.306 63 I C -0.472 175.537 176.117 -0.181 0.000 1.078 63 I CA -0.634 60.554 61.300 -0.186 0.000 1.032 63 I CB 2.190 39.978 38.000 -0.354 0.000 1.229 63 I HN 0.530 nan 8.210 nan 0.000 0.435 64 S N 1.971 117.591 115.700 -0.134 0.000 2.655 64 S HA 0.896 5.366 4.470 0.000 0.000 0.266 64 S C 0.028 174.583 174.600 -0.075 0.000 1.149 64 S CA -0.139 57.995 58.200 -0.110 0.000 0.818 64 S CB 0.735 63.892 63.200 -0.072 0.000 1.130 64 S HN 2.497 nan 8.310 nan 0.000 0.476 65 G N 0.762 109.532 108.800 -0.051 0.000 2.509 65 G HA2 -0.132 3.828 3.960 0.000 0.000 0.259 65 G HA3 -0.132 3.828 3.960 0.000 0.000 0.259 65 G C -0.615 174.250 174.900 -0.059 0.000 1.169 65 G CA -0.096 44.987 45.100 -0.027 0.000 0.953 65 G HN 1.299 nan 8.290 nan 0.000 0.563 66 I N 1.837 122.360 120.570 -0.078 0.000 2.337 66 I HA 0.447 4.617 4.170 0.000 0.000 0.291 66 I C 0.741 176.660 176.117 -0.331 0.000 1.046 66 I CA -0.215 60.951 61.300 -0.224 0.000 1.324 66 I CB 0.406 38.223 38.000 -0.304 0.000 1.409 66 I HN 0.388 nan 8.210 nan 0.000 0.494 67 V N 6.369 126.090 119.914 -0.321 0.000 2.581 67 V HA 0.378 4.498 4.120 0.000 0.000 0.303 67 V C 0.179 176.048 176.094 -0.375 0.000 1.041 67 V CA -0.838 61.303 62.300 -0.264 0.000 0.907 67 V CB 2.332 34.092 31.823 -0.106 0.000 0.994 67 V HN 0.680 nan 8.190 nan 0.000 0.442 68 E N 2.943 122.940 120.200 -0.339 0.000 2.114 68 E HA 0.544 4.895 4.350 0.000 0.000 0.266 68 E C -1.544 175.083 176.600 0.045 0.000 0.896 68 E CA -0.348 55.900 56.400 -0.253 0.000 0.750 68 E CB 1.804 31.315 29.700 -0.315 0.000 1.121 68 E HN 0.519 nan 8.360 nan 0.000 0.413 69 V N 4.274 124.257 119.914 0.114 0.000 2.532 69 V HA 0.372 4.492 4.120 0.000 0.000 0.295 69 V C -0.188 175.994 176.094 0.146 0.000 1.041 69 V CA -0.731 61.685 62.300 0.194 0.000 0.926 69 V CB 1.815 33.762 31.823 0.206 0.000 0.992 69 V HN 0.462 nan 8.190 nan 0.000 0.457 70 V N 3.384 123.377 119.914 0.132 0.000 2.444 70 V HA 0.963 5.083 4.120 0.000 0.000 0.294 70 V C 0.411 176.550 176.094 0.075 0.000 1.022 70 V CA 0.287 62.645 62.300 0.097 0.000 0.850 70 V CB 1.260 33.133 31.823 0.084 0.000 0.992 70 V HN 1.134 nan 8.190 nan 0.000 0.426 71 G N 4.122 112.956 108.800 0.056 0.000 2.554 71 G HA2 0.583 4.543 3.960 0.000 0.000 0.306 71 G HA3 0.583 4.543 3.960 0.000 0.000 0.306 71 G C -1.736 173.181 174.900 0.027 0.000 1.320 71 G CA -0.923 44.197 45.100 0.033 0.000 0.800 71 G HN 0.574 nan 8.290 nan 0.000 0.481 72 R N -0.284 120.225 120.500 0.015 0.000 2.460 72 R HA 0.597 4.937 4.340 0.000 0.000 0.303 72 R C -0.410 175.892 176.300 0.005 0.000 0.968 72 R CA -0.515 55.598 56.100 0.023 0.000 0.889 72 R CB 1.665 31.979 30.300 0.022 0.000 1.123 72 R HN 0.323 nan 8.270 nan 0.000 0.455 73 V N 4.320 124.248 119.914 0.024 0.000 2.479 73 V HA 0.050 4.170 4.120 0.000 0.000 0.281 73 V C 0.886 176.980 176.094 -0.000 0.000 1.031 73 V CA -0.265 62.039 62.300 0.007 0.000 1.038 73 V CB 0.720 32.575 31.823 0.055 0.000 0.981 73 V HN 0.961 nan 8.190 nan 0.000 0.478 74 T N 2.707 117.245 114.554 -0.028 0.000 2.813 74 T HA 0.412 4.763 4.350 0.000 0.000 0.297 74 T C 1.488 176.177 174.700 -0.019 0.000 1.036 74 T CA -0.011 62.073 62.100 -0.028 0.000 1.044 74 T CB 1.260 70.100 68.868 -0.047 0.000 0.993 74 T HN 0.796 nan 8.240 nan 0.000 0.535 75 A N 1.203 124.012 122.820 -0.018 0.000 1.927 75 A HA -0.129 4.191 4.320 0.000 0.000 0.220 75 A C 2.167 179.738 177.584 -0.021 0.000 1.185 75 A CA 1.453 53.480 52.037 -0.016 0.000 0.639 75 A CB -0.793 18.198 19.000 -0.016 0.000 0.820 75 A HN 0.862 nan 8.150 nan 0.000 0.451 76 K N -0.932 119.450 120.400 -0.030 0.000 2.551 76 K HA 0.304 4.624 4.320 0.000 0.000 0.192 76 K C 0.675 177.249 176.600 -0.043 0.000 1.027 76 K CA 0.552 56.818 56.287 -0.036 0.000 1.059 76 K CB -0.363 32.111 32.500 -0.044 0.000 0.831 76 K HN 0.786 nan 8.250 nan 0.000 0.508 77 A N 1.766 124.563 122.820 -0.039 0.000 2.822 77 A HA -0.186 4.134 4.320 0.000 0.000 0.287 77 A C 0.668 178.202 177.584 -0.084 0.000 1.479 77 A CA 1.369 53.380 52.037 -0.043 0.000 0.779 77 A CB -2.454 16.529 19.000 -0.028 0.000 1.022 77 A HN 0.549 nan 8.150 nan 0.000 0.532 78 T N -2.403 112.091 114.554 -0.100 0.000 2.876 78 T HA 0.813 5.163 4.350 0.000 0.000 0.277 78 T C 0.034 174.639 174.700 -0.157 0.000 0.997 78 T CA -0.416 61.593 62.100 -0.152 0.000 0.966 78 T CB 1.275 70.055 68.868 -0.147 0.000 1.312 78 T HN 0.737 nan 8.240 nan 0.000 0.598 79 I N 1.484 121.931 120.570 -0.205 0.000 2.382 79 I HA 0.352 4.522 4.170 0.000 0.000 0.286 79 I C -0.678 175.354 176.117 -0.142 0.000 1.002 79 I CA -0.973 60.226 61.300 -0.167 0.000 1.135 79 I CB 1.712 39.590 38.000 -0.204 0.000 1.288 79 I HN 0.535 nan 8.210 nan 0.000 0.448 80 L N 7.855 129.027 121.223 -0.085 0.000 2.407 80 L HA 0.223 4.563 4.340 0.000 0.000 0.282 80 L C 0.092 176.942 176.870 -0.033 0.000 1.110 80 L CA 0.234 55.037 54.840 -0.061 0.000 0.863 80 L CB 0.373 42.411 42.059 -0.035 0.000 1.207 80 L HN 0.756 nan 8.230 nan 0.000 0.454 81 C N 4.099 123.382 119.300 -0.029 0.000 2.527 81 C HA 0.500 4.960 4.460 0.000 0.000 0.396 81 C C 1.726 176.758 174.990 0.069 0.000 1.289 81 C CA 0.258 59.296 59.018 0.032 0.000 2.047 81 C CB 0.205 27.983 27.740 0.063 0.000 2.568 81 C HN 0.996 nan 8.230 nan 0.000 0.573 82 T N 0.881 115.480 114.554 0.075 0.000 2.985 82 T HA 0.343 4.693 4.350 0.000 0.000 0.254 82 T C 0.238 174.977 174.700 0.064 0.000 1.021 82 T CA 0.540 62.678 62.100 0.064 0.000 0.957 82 T CB -0.259 68.634 68.868 0.042 0.000 1.047 82 T HN 1.422 nan 8.240 nan 0.000 0.511 83 S N 0.313 116.069 115.700 0.094 0.000 2.586 83 S HA 0.603 5.073 4.470 0.000 0.000 0.277 83 S C -1.596 173.084 174.600 0.134 0.000 1.131 83 S CA -1.209 57.013 58.200 0.038 0.000 0.848 83 S CB 0.894 64.078 63.200 -0.026 0.000 1.091 83 S HN 0.690 nan 8.310 nan 0.000 0.453 84 Y N -0.951 119.394 120.300 0.075 0.000 2.609 84 Y HA 0.921 5.471 4.550 0.000 0.000 0.342 84 Y C -1.499 174.429 175.900 0.047 0.000 1.058 84 Y CA -1.488 56.658 58.100 0.076 0.000 1.055 84 Y CB 1.176 39.709 38.460 0.122 0.000 1.292 84 Y HN 0.629 nan 8.280 nan 0.000 0.476 85 V N 2.481 122.532 119.914 0.227 0.000 2.623 85 V HA 0.269 4.389 4.120 0.000 0.000 0.304 85 V C -0.852 175.360 176.094 0.195 0.000 1.054 85 V CA -0.910 61.489 62.300 0.165 0.000 0.882 85 V CB 1.898 33.811 31.823 0.150 0.000 1.002 85 V HN 0.845 nan 8.190 nan 0.000 0.424 86 Q N 3.492 123.403 119.800 0.185 0.000 2.296 86 Q HA 0.339 4.680 4.340 0.000 0.000 0.262 86 Q C -0.996 175.138 176.000 0.223 0.000 0.981 86 Q CA -0.200 55.680 55.803 0.127 0.000 0.905 86 Q CB 1.023 29.812 28.738 0.085 0.000 1.186 86 Q HN 0.511 nan 8.270 nan 0.000 0.399 87 F N 2.445 122.329 119.950 -0.109 0.000 2.472 87 F HA 0.083 4.610 4.527 0.000 0.000 0.364 87 F C 0.940 176.685 175.800 -0.091 0.000 1.090 87 F CA -0.826 57.081 58.000 -0.156 0.000 1.188 87 F CB 0.498 39.305 39.000 -0.322 0.000 1.105 87 F HN 0.338 nan 8.300 nan 0.000 0.536 88 K N 4.174 124.577 120.400 0.006 0.000 2.320 88 K HA -0.069 4.251 4.320 0.000 0.000 0.273 88 K C 0.533 177.152 176.600 0.032 0.000 1.146 88 K CA 0.636 56.923 56.287 -0.001 0.000 1.144 88 K CB 0.164 32.641 32.500 -0.038 0.000 0.878 88 K HN 0.746 nan 8.250 nan 0.000 0.458 89 E N 2.226 122.462 120.200 0.060 0.000 2.465 89 E HA -0.093 4.257 4.350 0.000 0.000 0.209 89 E C 0.890 177.521 176.600 0.052 0.000 0.951 89 E CA 0.438 56.890 56.400 0.087 0.000 0.997 89 E CB 0.288 30.049 29.700 0.101 0.000 1.025 89 E HN 0.789 nan 8.360 nan 0.000 0.500 90 D N 1.332 121.744 120.400 0.021 0.000 2.191 90 D HA -0.255 4.385 4.640 0.000 0.000 0.195 90 D C 1.891 178.157 176.300 -0.057 0.000 1.003 90 D CA 2.158 56.152 54.000 -0.010 0.000 0.867 90 D CB -0.440 40.352 40.800 -0.013 0.000 0.926 90 D HN 0.164 nan 8.370 nan 0.000 0.450 91 S N -1.810 113.829 115.700 -0.102 0.000 2.475 91 S HA 0.068 4.538 4.470 0.000 0.000 0.224 91 S C 0.027 174.292 174.600 -0.558 0.000 1.042 91 S CA -0.239 57.773 58.200 -0.313 0.000 0.935 91 S CB -0.338 62.640 63.200 -0.369 0.000 0.801 91 S HN 0.435 nan 8.310 nan 0.000 0.509 92 H N 1.892 120.984 119.070 0.036 0.000 2.759 92 H HA 0.590 5.146 4.556 0.001 0.000 0.354 92 H C -3.005 172.369 175.328 0.076 0.000 1.074 92 H CA -1.815 54.260 56.048 0.045 0.000 1.226 92 H CB 1.028 30.814 29.762 0.040 0.000 1.648 92 H HN 0.131 nan 8.280 nan 0.000 0.529 93 P HA -0.011 nan 4.420 nan 0.000 0.271 93 P C -0.607 176.819 177.300 0.210 0.000 1.216 93 P CA -0.171 63.030 63.100 0.169 0.000 0.771 93 P CB 0.698 32.464 31.700 0.110 0.000 0.864 94 F N 3.064 123.068 119.950 0.089 0.000 2.424 94 F HA 0.136 4.663 4.527 0.000 0.000 0.356 94 F C 0.630 176.476 175.800 0.076 0.000 1.110 94 F CA -0.531 57.527 58.000 0.096 0.000 1.161 94 F CB 0.363 39.453 39.000 0.150 0.000 1.115 94 F HN 0.192 nan 8.300 nan 0.000 0.507 95 D N 6.739 126.873 120.400 -0.444 0.000 2.398 95 D HA -0.034 4.607 4.640 0.000 0.000 0.250 95 D C 1.041 177.044 176.300 -0.495 0.000 1.287 95 D CA 0.103 53.895 54.000 -0.347 0.000 0.992 95 D CB 0.398 41.051 40.800 -0.246 0.000 1.071 95 D HN 0.720 nan 8.370 nan 0.000 0.514 96 L N 4.108 125.223 121.223 -0.179 0.000 2.191 96 L HA 0.062 4.403 4.340 0.000 0.000 0.212 96 L C 2.096 178.992 176.870 0.043 0.000 1.103 96 L CA 1.861 56.719 54.840 0.031 0.000 0.769 96 L CB -0.408 41.753 42.059 0.169 0.000 0.908 96 L HN 0.479 nan 8.230 nan 0.000 0.438 97 G N -0.841 107.949 108.800 -0.016 0.000 2.394 97 G HA2 -0.232 3.729 3.960 0.000 0.000 0.215 97 G HA3 -0.232 3.729 3.960 0.000 0.000 0.215 97 G C 1.526 176.411 174.900 -0.025 0.000 1.165 97 G CA 0.765 45.862 45.100 -0.005 0.000 0.784 97 G HN 0.368 nan 8.290 nan 0.000 0.535 98 L N -0.215 120.965 121.223 -0.071 0.000 1.994 98 L HA -0.030 4.310 4.340 0.000 0.000 0.208 98 L C 2.543 179.380 176.870 -0.054 0.000 1.071 98 L CA 1.973 56.766 54.840 -0.078 0.000 0.745 98 L CB -0.923 41.064 42.059 -0.120 0.000 0.892 98 L HN 0.368 nan 8.230 nan 0.000 0.431 99 Y N 0.371 120.573 120.300 -0.163 0.000 2.181 99 Y HA -0.390 4.160 4.550 0.001 0.000 0.284 99 Y C 2.469 178.357 175.900 -0.020 0.000 1.179 99 Y CA 2.316 60.389 58.100 -0.045 0.000 1.179 99 Y CB -0.541 37.990 38.460 0.117 0.000 0.973 99 Y HN 0.497 nan 8.280 nan 0.000 0.519 100 N N -0.123 118.549 118.700 -0.047 0.000 2.166 100 N HA -0.176 4.564 4.740 0.000 0.000 0.186 100 N C 1.628 177.045 175.510 -0.156 0.000 1.019 100 N CA 1.543 54.520 53.050 -0.122 0.000 0.856 100 N CB -0.144 38.343 38.487 0.000 0.000 0.993 100 N HN 0.383 nan 8.380 nan 0.000 0.426 101 E N 0.386 120.519 120.200 -0.112 0.000 2.051 101 E HA -0.119 4.232 4.350 0.000 0.000 0.192 101 E C 1.998 178.524 176.600 -0.123 0.000 0.991 101 E CA 1.035 57.383 56.400 -0.085 0.000 0.799 101 E CB -0.740 28.927 29.700 -0.055 0.000 0.748 101 E HN 0.475 nan 8.360 nan 0.000 0.449 102 A N 1.319 124.027 122.820 -0.187 0.000 1.873 102 A HA -0.213 4.107 4.320 0.000 0.000 0.218 102 A C 2.674 180.073 177.584 -0.308 0.000 1.193 102 A CA 2.006 53.901 52.037 -0.236 0.000 0.629 102 A CB -1.001 17.844 19.000 -0.257 0.000 0.826 102 A HN 0.148 nan 8.150 nan 0.000 0.447 103 V N 0.323 119.975 119.914 -0.435 0.000 2.282 103 V HA -0.353 3.767 4.120 0.000 0.000 0.249 103 V C 2.542 178.577 176.094 -0.099 0.000 1.057 103 V CA 2.574 64.674 62.300 -0.332 0.000 1.032 103 V CB -0.726 30.897 31.823 -0.334 0.000 0.645 103 V HN 0.595 nan 8.190 nan 0.000 0.447 104 K N -0.338 120.029 120.400 -0.054 0.000 2.009 104 K HA -0.178 4.143 4.320 0.000 0.000 0.210 104 K C 2.021 178.649 176.600 0.046 0.000 1.049 104 K CA 1.914 58.222 56.287 0.035 0.000 0.929 104 K CB -0.455 32.051 32.500 0.010 0.000 0.714 104 K HN 0.399 nan 8.250 nan 0.000 0.440 105 I N 1.241 121.823 120.570 0.021 0.000 2.264 105 I HA -0.272 3.898 4.170 0.000 0.000 0.248 105 I C 2.267 178.459 176.117 0.124 0.000 1.111 105 I CA 1.162 62.540 61.300 0.130 0.000 1.382 105 I CB -0.298 37.765 38.000 0.105 0.000 1.060 105 I HN 0.119 nan 8.210 nan 0.000 0.418 106 I N -0.024 120.481 120.570 -0.108 0.000 2.335 106 I HA -0.326 3.844 4.170 0.000 0.000 0.251 106 I C 2.268 178.279 176.117 -0.177 0.000 1.129 106 I CA 1.337 62.487 61.300 -0.251 0.000 1.402 106 I CB -0.423 37.234 38.000 -0.571 0.000 1.069 106 I HN 0.363 nan 8.210 nan 0.000 0.424 107 H N -0.730 118.360 119.070 0.032 0.000 2.595 107 H HA 0.052 4.608 4.556 0.000 0.000 0.265 107 H C 1.094 176.397 175.328 -0.042 0.000 0.953 107 H CA 0.518 56.585 56.048 0.032 0.000 1.197 107 H CB 0.162 29.948 29.762 0.040 0.000 1.438 107 H HN 0.274 nan 8.280 nan 0.000 0.531 108 D N -0.175 120.210 120.400 -0.025 0.000 2.355 108 D HA 0.012 4.652 4.640 0.000 0.000 0.218 108 D C -0.117 175.768 176.300 -0.692 0.000 1.004 108 D CA 0.475 54.251 54.000 -0.374 0.000 0.880 108 D CB 0.082 40.574 40.800 -0.514 0.000 0.911 108 D HN 0.254 nan 8.370 nan 0.000 0.528 109 F N -0.286 119.726 119.950 0.104 0.000 2.556 109 F HA 0.201 4.728 4.527 0.001 0.000 0.384 109 F C -1.705 174.164 175.800 0.116 0.000 1.493 109 F CA -1.246 56.842 58.000 0.147 0.000 1.119 109 F CB 1.572 40.733 39.000 0.269 0.000 1.280 109 F HN -0.174 nan 8.300 nan 0.000 0.525 110 P HA -0.221 nan 4.420 nan 0.000 0.225 110 P C 1.278 178.616 177.300 0.064 0.000 1.148 110 P CA 1.222 64.405 63.100 0.138 0.000 0.779 110 P CB 0.172 31.930 31.700 0.098 0.000 0.780 111 Q N -0.831 118.931 119.800 -0.063 0.000 2.515 111 Q HA -0.038 4.302 4.340 0.000 0.000 0.212 111 Q C 0.842 176.593 176.000 -0.416 0.000 0.970 111 Q CA 1.003 56.623 55.803 -0.305 0.000 0.941 111 Q CB -0.706 27.730 28.738 -0.503 0.000 0.998 111 Q HN 0.331 nan 8.270 nan 0.000 0.518 112 F N -1.294 118.751 119.950 0.159 0.000 2.856 112 F HA 0.282 4.808 4.527 -0.001 0.000 0.338 112 F C -0.312 175.595 175.800 0.180 0.000 1.100 112 F CA -0.714 57.362 58.000 0.127 0.000 1.150 112 F CB 1.040 40.095 39.000 0.092 0.000 1.101 112 F HN -0.036 nan 8.300 nan 0.000 0.548 113 Y N 3.066 123.480 120.300 0.190 0.000 2.520 113 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 113 Y C -2.796 173.144 175.900 0.067 0.000 1.113 113 Y CA -2.513 55.653 58.100 0.109 0.000 1.255 113 Y CB 0.670 39.182 38.460 0.087 0.000 1.099 113 Y HN -0.197 nan 8.280 nan 0.000 0.628 114 P HA 0.186 nan 4.420 nan 0.000 0.274 114 P C -1.045 176.256 177.300 0.003 0.000 1.237 114 P CA -0.426 62.686 63.100 0.020 0.000 0.793 114 P CB 2.174 33.867 31.700 -0.012 0.000 0.977 115 L N 1.652 122.905 121.223 0.051 0.000 2.313 115 L HA 0.623 4.963 4.340 0.000 0.000 0.273 115 L C 0.235 177.132 176.870 0.044 0.000 1.028 115 L CA 0.604 55.483 54.840 0.066 0.000 0.871 115 L CB -0.033 42.101 42.059 0.124 0.000 1.242 115 L HN 0.845 nan 8.230 nan 0.000 0.434 116 G N 3.875 112.687 108.800 0.020 0.000 2.758 116 G HA2 -0.176 3.785 3.960 0.000 0.000 0.686 116 G HA3 -0.176 3.785 3.960 0.000 0.000 0.686 116 G C -0.268 174.634 174.900 0.004 0.000 1.389 116 G CA -0.481 44.629 45.100 0.016 0.000 0.845 116 G HN 1.240 nan 8.290 nan 0.000 0.572 117 I N -1.459 119.113 120.570 0.003 0.000 2.821 117 I HA 0.441 4.611 4.170 0.000 0.000 0.294 117 I C 1.064 177.182 176.117 0.002 0.000 1.210 117 I CA -0.575 60.725 61.300 -0.000 0.000 1.430 117 I CB 0.333 38.334 38.000 0.001 0.000 1.356 117 I HN 0.765 nan 8.210 nan 0.000 0.563 118 V N 0.000 119.913 119.914 -0.001 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 118 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556