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 3hg9_1_B DATA FIRST_RESID 8 DATA SEQUENCE ELAEVDTLAR SLLLYRSRLA EYAHANPGFS GSPADSALGL PAWFRKPVRL DATA SEQUENCE QGYIAAGTSY AFIASPPAGL AAAVDTGTES DLVGVRRNGQ LVTRRLGATA DATA SEQUENCE IALPAPIPEG AVVAVKEGHH 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.598 176.600 -0.003 0.000 1.382 8 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 8 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 9 L N -0.120 121.101 121.223 -0.003 0.000 2.422 9 L HA 1.020 5.360 4.340 -0.000 0.000 0.264 9 L C -1.274 175.594 176.870 -0.003 0.000 0.984 9 L CA -1.094 53.744 54.840 -0.003 0.000 0.819 9 L CB 2.227 44.284 42.059 -0.004 0.000 1.330 9 L HN 0.109 nan 8.230 nan 0.000 0.410 10 A N 1.766 124.585 122.820 -0.002 0.000 2.355 10 A HA 0.677 4.996 4.320 -0.000 0.000 0.324 10 A C -0.155 177.429 177.584 -0.000 0.000 1.117 10 A CA -0.473 51.563 52.037 -0.001 0.000 0.785 10 A CB 1.495 20.495 19.000 -0.000 0.000 1.254 10 A HN 0.832 nan 8.150 nan 0.000 0.453 11 E N 2.164 122.365 120.200 0.002 0.000 2.939 11 E HA 0.104 4.454 4.350 -0.000 0.000 0.215 11 E C 1.287 177.893 176.600 0.011 0.000 1.025 11 E CA 0.064 56.467 56.400 0.005 0.000 1.259 11 E CB 0.703 30.405 29.700 0.004 0.000 1.228 11 E HN 0.734 nan 8.360 nan 0.000 0.443 12 V N -1.543 118.376 119.914 0.009 0.000 3.025 12 V HA -0.278 3.841 4.120 -0.000 0.000 0.269 12 V C 1.222 177.329 176.094 0.021 0.000 1.159 12 V CA 1.831 64.140 62.300 0.014 0.000 1.171 12 V CB -0.369 31.460 31.823 0.011 0.000 0.762 12 V HN 0.174 nan 8.190 nan 0.000 0.530 13 D N 0.204 120.615 120.400 0.018 0.000 2.183 13 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 13 D C 2.138 178.460 176.300 0.037 0.000 0.969 13 D CA 1.704 55.717 54.000 0.021 0.000 0.842 13 D CB -0.126 40.679 40.800 0.009 0.000 0.957 13 D HN 0.552 nan 8.370 nan 0.000 0.484 14 T N 1.602 116.179 114.554 0.038 0.000 2.737 14 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 14 T C 1.942 176.691 174.700 0.081 0.000 1.038 14 T CA 0.328 62.463 62.100 0.059 0.000 1.144 14 T CB -0.241 68.653 68.868 0.044 0.000 0.866 14 T HN -0.001 nan 8.240 nan 0.000 0.434 15 L N 1.347 122.605 121.223 0.059 0.000 2.079 15 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 15 L C 2.514 179.431 176.870 0.078 0.000 1.081 15 L CA 1.875 56.752 54.840 0.062 0.000 0.752 15 L CB -0.936 41.142 42.059 0.032 0.000 0.896 15 L HN 0.223 nan 8.230 nan 0.000 0.433 16 A N -0.678 122.181 122.820 0.065 0.000 1.873 16 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 16 A C 2.419 180.055 177.584 0.088 0.000 1.186 16 A CA 1.578 53.655 52.037 0.068 0.000 0.616 16 A CB -0.546 18.483 19.000 0.049 0.000 0.823 16 A HN 0.448 nan 8.150 nan 0.000 0.442 17 R N -0.049 120.505 120.500 0.090 0.000 2.113 17 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 17 R C 2.559 178.952 176.300 0.154 0.000 1.142 17 R CA 1.880 58.046 56.100 0.109 0.000 0.953 17 R CB -0.441 29.920 30.300 0.101 0.000 0.860 17 R HN 0.571 nan 8.270 nan 0.000 0.438 18 S N 1.274 117.102 115.700 0.214 0.000 2.356 18 S HA -0.153 4.316 4.470 -0.000 0.000 0.223 18 S C 1.909 176.665 174.600 0.260 0.000 1.032 18 S CA 1.061 59.468 58.200 0.346 0.000 1.005 18 S CB -0.348 63.116 63.200 0.439 0.000 0.867 18 S HN 0.279 nan 8.310 nan 0.000 0.449 19 L N 1.583 122.913 121.223 0.179 0.000 1.997 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 19 L C 2.180 179.147 176.870 0.162 0.000 1.074 19 L CA 1.636 56.565 54.840 0.147 0.000 0.763 19 L CB -0.363 41.758 42.059 0.103 0.000 0.890 19 L HN 0.302 nan 8.230 nan 0.000 0.434 20 L N -0.868 120.429 121.223 0.123 0.000 2.083 20 L HA -0.260 4.079 4.340 -0.000 0.000 0.209 20 L C 2.530 179.443 176.870 0.072 0.000 1.083 20 L CA 1.437 56.334 54.840 0.095 0.000 0.752 20 L CB -0.492 41.614 42.059 0.080 0.000 0.899 20 L HN 0.435 nan 8.230 nan 0.000 0.433 21 L N -1.408 119.850 121.223 0.059 0.000 2.093 21 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 21 L C 2.623 179.456 176.870 -0.062 0.000 1.085 21 L CA 1.357 56.180 54.840 -0.029 0.000 0.755 21 L CB -0.273 41.733 42.059 -0.089 0.000 0.904 21 L HN 0.175 nan 8.230 nan 0.000 0.435 22 Y N 0.551 120.775 120.300 -0.128 0.000 2.163 22 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 22 Y C 2.834 178.707 175.900 -0.045 0.000 1.136 22 Y CA 1.870 59.910 58.100 -0.100 0.000 1.147 22 Y CB -0.225 38.241 38.460 0.011 0.000 0.987 22 Y HN 0.104 nan 8.280 nan 0.000 0.509 23 R N -0.316 120.286 120.500 0.170 0.000 2.134 23 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 23 R C 2.258 178.543 176.300 -0.024 0.000 1.143 23 R CA 2.192 58.341 56.100 0.082 0.000 0.957 23 R CB -0.535 29.832 30.300 0.111 0.000 0.867 23 R HN 0.320 nan 8.270 nan 0.000 0.441 24 S N 0.024 115.704 115.700 -0.033 0.000 2.406 24 S HA -0.012 4.457 4.470 -0.000 0.000 0.228 24 S C 1.727 176.282 174.600 -0.076 0.000 1.020 24 S CA 0.631 58.805 58.200 -0.044 0.000 0.965 24 S CB -0.077 63.102 63.200 -0.035 0.000 0.798 24 S HN 0.306 nan 8.310 nan 0.000 0.488 25 R N 1.366 121.779 120.500 -0.146 0.000 2.096 25 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 25 R C 2.117 178.325 176.300 -0.153 0.000 1.127 25 R CA 0.878 56.873 56.100 -0.174 0.000 0.968 25 R CB -1.208 28.920 30.300 -0.287 0.000 0.861 25 R HN 0.422 nan 8.270 nan 0.000 0.440 26 L N 0.194 121.280 121.223 -0.228 0.000 2.027 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 26 L C 2.684 179.570 176.870 0.027 0.000 1.074 26 L CA 1.369 56.140 54.840 -0.115 0.000 0.745 26 L CB -0.840 41.146 42.059 -0.122 0.000 0.898 26 L HN 0.120 nan 8.230 nan 0.000 0.433 27 A N 0.007 122.831 122.820 0.007 0.000 1.915 27 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 27 A C 2.195 179.825 177.584 0.077 0.000 1.198 27 A CA 2.433 54.490 52.037 0.034 0.000 0.647 27 A CB -0.528 18.476 19.000 0.008 0.000 0.825 27 A HN 0.524 nan 8.150 nan 0.000 0.456 28 E N -2.851 117.389 120.200 0.065 0.000 2.216 28 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 28 E C 1.791 178.467 176.600 0.127 0.000 0.973 28 E CA 0.512 56.949 56.400 0.062 0.000 0.851 28 E CB -0.145 29.553 29.700 -0.004 0.000 0.804 28 E HN 0.757 nan 8.360 nan 0.000 0.477 29 Y N 1.662 121.967 120.300 0.007 0.000 2.145 29 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 29 Y C 2.129 178.076 175.900 0.078 0.000 1.145 29 Y CA 1.523 59.641 58.100 0.029 0.000 1.148 29 Y CB -0.523 37.945 38.460 0.012 0.000 0.981 29 Y HN 0.001 nan 8.280 nan 0.000 0.507 30 A N 0.741 123.806 122.820 0.408 0.000 1.896 30 A HA -0.349 3.970 4.320 -0.000 0.000 0.220 30 A C 2.354 180.027 177.584 0.149 0.000 1.206 30 A CA 2.259 54.478 52.037 0.304 0.000 0.647 30 A CB -1.675 17.447 19.000 0.203 0.000 0.828 30 A HN 0.768 nan 8.150 nan 0.000 0.455 31 H N 0.271 119.361 119.070 0.032 0.000 2.340 31 H HA -0.074 4.482 4.556 -0.000 0.000 0.294 31 H C 1.588 176.871 175.328 -0.075 0.000 1.056 31 H CA 1.793 57.831 56.048 -0.015 0.000 1.185 31 H CB -0.792 28.960 29.762 -0.016 0.000 1.379 31 H HN 0.389 nan 8.280 nan 0.000 0.540 32 A N 1.013 123.957 122.820 0.207 0.000 3.078 32 A HA 0.003 4.323 4.320 -0.000 0.000 0.258 32 A C 0.041 177.450 177.584 -0.291 0.000 1.971 32 A CA 0.731 52.763 52.037 -0.008 0.000 1.524 32 A CB -1.173 17.807 19.000 -0.033 0.000 0.871 32 A HN 0.717 nan 8.150 nan 0.000 0.609 33 N N -0.132 118.412 118.700 -0.261 0.000 3.872 33 N HA -0.007 4.733 4.740 -0.000 0.000 0.107 33 N C -3.373 172.052 175.510 -0.143 0.000 0.867 33 N CA -0.501 52.353 53.050 -0.326 0.000 3.018 33 N CB 0.292 38.352 38.487 -0.711 0.000 1.338 33 N HN 0.200 nan 8.380 nan 0.000 0.798 34 P HA 0.264 nan 4.420 nan 0.000 0.271 34 P C 0.382 177.674 177.300 -0.013 0.000 1.216 34 P CA 0.910 63.971 63.100 -0.065 0.000 0.771 34 P CB 0.585 32.213 31.700 -0.119 0.000 0.864 35 G N 1.922 110.751 108.800 0.047 0.000 2.846 35 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.254 35 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.254 35 G C -0.881 174.140 174.900 0.201 0.000 1.017 35 G CA -0.611 44.538 45.100 0.081 0.000 1.188 35 G HN 0.557 nan 8.290 nan 0.000 0.518 36 F N 0.905 120.854 119.950 -0.003 0.000 2.708 36 F HA 0.558 5.085 4.527 -0.001 0.000 0.309 36 F C -0.157 175.621 175.800 -0.036 0.000 1.120 36 F CA -0.899 57.105 58.000 0.008 0.000 0.978 36 F CB 1.652 40.697 39.000 0.074 0.000 1.283 36 F HN 0.245 nan 8.300 nan 0.000 0.439 37 S N 3.861 119.305 115.700 -0.425 0.000 2.062 37 S HA 0.526 4.995 4.470 -0.000 0.000 0.163 37 S C 0.269 174.242 174.600 -1.045 0.000 1.612 37 S CA -0.006 57.805 58.200 -0.648 0.000 1.251 37 S CB 0.631 63.624 63.200 -0.345 0.000 1.174 37 S HN 1.279 nan 8.310 nan 0.000 0.428 38 G N 1.942 109.930 108.800 -1.353 0.000 2.622 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.272 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.272 38 G C 0.009 174.421 174.900 -0.814 0.000 1.308 38 G CA -0.119 44.371 45.100 -1.016 0.000 0.919 38 G HN 0.607 nan 8.290 nan 0.000 0.565 39 S N 2.390 117.944 115.700 -0.243 0.000 2.080 39 S HA 0.542 5.012 4.470 -0.000 0.000 0.162 39 S C -1.820 172.768 174.600 -0.020 0.000 1.618 39 S CA -0.448 57.706 58.200 -0.077 0.000 1.200 39 S CB 0.709 63.998 63.200 0.147 0.000 1.135 39 S HN 0.731 nan 8.310 nan 0.000 0.455 40 P HA 0.184 nan 4.420 nan 0.000 0.266 40 P C -0.365 176.933 177.300 -0.003 0.000 1.195 40 P CA -0.193 62.910 63.100 0.006 0.000 0.768 40 P CB 0.450 32.037 31.700 -0.189 0.000 0.838 41 A N 2.564 125.400 122.820 0.027 0.000 2.425 41 A HA 0.120 4.440 4.320 -0.000 0.000 0.249 41 A C 1.121 178.713 177.584 0.014 0.000 1.084 41 A CA -0.476 51.583 52.037 0.036 0.000 0.781 41 A CB -0.086 18.938 19.000 0.040 0.000 1.019 41 A HN 0.590 nan 8.150 nan 0.000 0.490 42 D N 1.766 122.200 120.400 0.058 0.000 2.411 42 D HA -0.107 4.532 4.640 -0.000 0.000 0.226 42 D C 1.543 177.857 176.300 0.023 0.000 0.988 42 D CA 1.505 55.544 54.000 0.065 0.000 0.938 42 D CB -0.261 40.638 40.800 0.164 0.000 0.883 42 D HN 0.480 nan 8.370 nan 0.000 0.525 43 S N 0.686 116.396 115.700 0.017 0.000 2.362 43 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 43 S C 1.590 176.197 174.600 0.011 0.000 1.032 43 S CA 0.479 58.687 58.200 0.014 0.000 0.973 43 S CB -0.134 63.077 63.200 0.019 0.000 0.849 43 S HN 0.444 nan 8.310 nan 0.000 0.465 44 A N 1.540 124.367 122.820 0.011 0.000 2.238 44 A HA 0.416 4.735 4.320 -0.000 0.000 0.276 44 A C 1.298 178.862 177.584 -0.032 0.000 1.464 44 A CA 0.373 52.426 52.037 0.026 0.000 0.835 44 A CB -0.709 18.290 19.000 -0.001 0.000 1.277 44 A HN 0.363 nan 8.150 nan 0.000 0.534 45 L N -2.567 118.612 121.223 -0.073 0.000 3.965 45 L HA -0.313 4.027 4.340 -0.000 0.000 0.374 45 L C 1.734 178.574 176.870 -0.051 0.000 3.373 45 L CA 3.196 57.969 54.840 -0.110 0.000 1.779 45 L CB -1.865 40.055 42.059 -0.232 0.000 2.704 45 L HN 2.485 nan 8.230 nan 0.000 0.686 46 G N -0.922 107.852 108.800 -0.043 0.000 2.165 46 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 46 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 46 G C 0.149 174.991 174.900 -0.098 0.000 1.035 46 G CA 0.101 45.174 45.100 -0.046 0.000 0.744 46 G HN 0.453 nan 8.290 nan 0.000 0.501 47 L N 0.562 121.718 121.223 -0.111 0.000 2.479 47 L HA 0.291 4.630 4.340 -0.000 0.000 0.270 47 L C -0.881 175.838 176.870 -0.252 0.000 1.236 47 L CA -1.507 53.219 54.840 -0.190 0.000 0.823 47 L CB 0.006 42.019 42.059 -0.077 0.000 1.098 47 L HN 0.035 nan 8.230 nan 0.000 0.500 48 P HA -0.013 nan 4.420 nan 0.000 0.268 48 P C 0.084 177.068 177.300 -0.526 0.000 1.208 48 P CA -0.067 62.617 63.100 -0.694 0.000 0.777 48 P CB 0.662 31.385 31.700 -1.628 0.000 0.875 49 A N 4.133 126.731 122.820 -0.371 0.000 1.859 49 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 49 A C 2.025 179.583 177.584 -0.042 0.000 1.209 49 A CA 2.097 54.063 52.037 -0.118 0.000 0.639 49 A CB -1.794 17.220 19.000 0.023 0.000 0.835 49 A HN 0.824 nan 8.150 nan 0.000 0.450 50 W N -2.215 119.149 121.300 0.106 0.000 2.374 50 W HA 0.004 4.664 4.660 -0.001 0.000 0.288 50 W C 0.629 177.231 176.519 0.138 0.000 1.218 50 W CA -0.155 57.251 57.345 0.102 0.000 1.245 50 W CB -1.268 28.249 29.460 0.095 0.000 1.126 50 W HN 0.211 nan 8.180 nan 0.000 0.545 51 F N 3.596 123.485 119.950 -0.102 0.000 2.541 51 F HA 0.226 4.753 4.527 -0.000 0.000 0.378 51 F C 0.796 176.593 175.800 -0.004 0.000 1.068 51 F CA -0.137 57.842 58.000 -0.035 0.000 1.199 51 F CB 0.455 39.226 39.000 -0.381 0.000 1.091 51 F HN -0.313 nan 8.300 nan 0.000 0.555 52 R N 6.015 126.306 120.500 -0.349 0.000 2.346 52 R HA 0.112 4.452 4.340 -0.000 0.000 0.309 52 R C -0.090 175.867 176.300 -0.572 0.000 1.119 52 R CA -0.664 55.257 56.100 -0.300 0.000 1.112 52 R CB 0.860 31.066 30.300 -0.157 0.000 1.132 52 R HN 0.585 nan 8.270 nan 0.000 0.538 53 K N 3.769 123.860 120.400 -0.515 0.000 2.485 53 K HA 0.067 4.386 4.320 -0.000 0.000 0.277 53 K C -2.163 174.254 176.600 -0.306 0.000 0.990 53 K CA -0.876 55.129 56.287 -0.470 0.000 0.994 53 K CB 0.686 33.139 32.500 -0.078 0.000 0.906 53 K HN 0.221 nan 8.250 nan 0.000 0.488 54 P HA 0.148 nan 4.420 nan 0.000 0.285 54 P C -0.693 176.507 177.300 -0.168 0.000 1.448 54 P CA -0.628 62.362 63.100 -0.183 0.000 0.953 54 P CB 0.750 32.358 31.700 -0.153 0.000 1.175 55 V N 4.098 123.925 119.914 -0.145 0.000 2.617 55 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 55 V C 1.407 177.436 176.094 -0.108 0.000 1.040 55 V CA -0.048 62.168 62.300 -0.139 0.000 1.149 55 V CB -0.294 31.465 31.823 -0.107 0.000 0.914 55 V HN 0.461 nan 8.190 nan 0.000 0.487 56 R N 3.263 123.701 120.500 -0.104 0.000 2.426 56 R HA 0.328 4.668 4.340 -0.000 0.000 0.263 56 R C 0.048 176.231 176.300 -0.194 0.000 0.961 56 R CA -0.428 55.602 56.100 -0.116 0.000 1.086 56 R CB -1.260 29.004 30.300 -0.060 0.000 1.186 56 R HN 0.701 nan 8.270 nan 0.000 0.537 57 L N 2.204 123.278 121.223 -0.249 0.000 2.678 57 L HA 0.035 4.374 4.340 -0.000 0.000 0.276 57 L C -0.270 176.246 176.870 -0.590 0.000 1.142 57 L CA 0.637 55.237 54.840 -0.401 0.000 0.961 57 L CB 0.205 41.995 42.059 -0.448 0.000 1.291 57 L HN 0.328 nan 8.230 nan 0.000 0.476 58 Q N 2.895 122.294 119.800 -0.669 0.000 2.348 58 Q HA 0.691 5.031 4.340 -0.000 0.000 0.271 58 Q C -0.266 175.280 176.000 -0.756 0.000 1.067 58 Q CA -0.730 54.602 55.803 -0.785 0.000 0.839 58 Q CB 2.529 30.609 28.738 -1.096 0.000 1.354 58 Q HN 0.706 nan 8.270 nan 0.000 0.447 59 G N 0.344 109.002 108.800 -0.236 0.000 2.642 59 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 59 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 59 G C -2.238 172.843 174.900 0.303 0.000 1.341 59 G CA -0.129 45.073 45.100 0.170 0.000 0.916 59 G HN 0.422 nan 8.290 nan 0.000 0.474 60 Y N -0.825 119.639 120.300 0.273 0.000 2.655 60 Y HA 0.752 5.302 4.550 -0.000 0.000 0.336 60 Y C -1.003 175.013 175.900 0.194 0.000 1.154 60 Y CA -1.195 57.015 58.100 0.184 0.000 1.055 60 Y CB 1.980 40.558 38.460 0.198 0.000 1.295 60 Y HN 0.542 nan 8.280 nan 0.000 0.465 61 I N 1.970 122.345 120.570 -0.325 0.000 2.865 61 I HA 0.852 5.022 4.170 -0.000 0.000 0.302 61 I C -1.235 174.718 176.117 -0.274 0.000 1.140 61 I CA -1.109 60.129 61.300 -0.104 0.000 1.021 61 I CB 2.353 40.254 38.000 -0.166 0.000 1.233 61 I HN 0.676 nan 8.210 nan 0.000 0.427 62 A N 3.994 126.867 122.820 0.089 0.000 2.532 62 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 62 A C -0.230 177.439 177.584 0.142 0.000 1.058 62 A CA 0.110 52.194 52.037 0.079 0.000 0.729 62 A CB 1.165 20.272 19.000 0.179 0.000 1.285 62 A HN 1.940 nan 8.150 nan 0.000 0.396 63 A N 0.565 123.429 122.820 0.072 0.000 6.484 63 A HA 0.221 4.541 4.320 -0.000 0.000 0.261 63 A C 1.460 179.075 177.584 0.052 0.000 2.084 63 A CA 1.008 53.079 52.037 0.057 0.000 0.721 63 A CB -1.240 17.798 19.000 0.063 0.000 1.059 63 A HN 2.748 nan 8.150 nan 0.000 0.382 64 G N -0.442 108.384 108.800 0.042 0.000 3.186 64 G HA2 0.430 4.390 3.960 -0.000 0.000 0.214 64 G HA3 0.430 4.390 3.960 -0.000 0.000 0.214 64 G C 0.653 175.577 174.900 0.040 0.000 1.222 64 G CA 1.711 46.839 45.100 0.046 0.000 0.921 64 G HN 2.077 nan 8.290 nan 0.000 0.504 65 T N -1.210 113.361 114.554 0.028 0.000 2.867 65 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 65 T C 0.099 174.772 174.700 -0.045 0.000 1.000 65 T CA -0.302 61.772 62.100 -0.044 0.000 1.042 65 T CB 1.922 70.718 68.868 -0.119 0.000 0.973 65 T HN 0.153 nan 8.240 nan 0.000 0.465 66 S N 2.215 117.840 115.700 -0.124 0.000 2.566 66 S HA 0.727 5.197 4.470 -0.000 0.000 0.298 66 S C -1.450 173.082 174.600 -0.113 0.000 1.083 66 S CA -0.985 57.225 58.200 0.018 0.000 0.978 66 S CB 0.834 64.085 63.200 0.084 0.000 1.073 66 S HN 0.808 nan 8.310 nan 0.000 0.491 67 Y N -0.318 120.101 120.300 0.198 0.000 2.462 67 Y HA 0.747 5.297 4.550 -0.000 0.000 0.346 67 Y C 0.066 176.175 175.900 0.349 0.000 0.976 67 Y CA -1.332 56.929 58.100 0.268 0.000 1.044 67 Y CB 2.048 40.696 38.460 0.314 0.000 1.230 67 Y HN 0.972 nan 8.280 nan 0.000 0.455 68 A N 3.484 126.584 122.820 0.466 0.000 2.343 68 A HA 0.884 5.204 4.320 -0.000 0.000 0.316 68 A C -1.463 176.330 177.584 0.348 0.000 1.104 68 A CA -0.648 51.599 52.037 0.350 0.000 0.768 68 A CB 0.340 19.538 19.000 0.330 0.000 1.213 68 A HN 0.701 nan 8.150 nan 0.000 0.456 69 F N 0.265 120.281 119.950 0.111 0.000 2.596 69 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 69 F C -1.206 174.597 175.800 0.004 0.000 1.116 69 F CA -1.202 56.832 58.000 0.057 0.000 0.957 69 F CB 1.027 40.056 39.000 0.048 0.000 1.250 69 F HN 0.216 nan 8.300 nan 0.000 0.444 70 I N 3.524 124.186 120.570 0.153 0.000 2.301 70 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 70 I C 1.319 177.528 176.117 0.153 0.000 1.046 70 I CA 0.041 61.387 61.300 0.076 0.000 1.282 70 I CB 1.317 39.335 38.000 0.029 0.000 1.409 70 I HN 0.959 nan 8.210 nan 0.000 0.484 71 A N 4.581 127.503 122.820 0.169 0.000 1.948 71 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 71 A C 0.965 178.595 177.584 0.077 0.000 1.177 71 A CA 1.771 53.912 52.037 0.173 0.000 0.636 71 A CB -0.413 18.673 19.000 0.144 0.000 0.815 71 A HN 0.679 nan 8.150 nan 0.000 0.449 72 S N -0.260 115.469 115.700 0.048 0.000 2.775 72 S HA 0.574 5.043 4.470 -0.000 0.000 0.277 72 S C -2.884 171.729 174.600 0.021 0.000 1.156 72 S CA -1.392 56.825 58.200 0.027 0.000 1.081 72 S CB 1.811 65.019 63.200 0.014 0.000 1.054 72 S HN 0.255 nan 8.310 nan 0.000 0.482 73 P HA 0.611 nan 4.420 nan 0.000 0.276 73 P C -2.695 174.612 177.300 0.013 0.000 1.244 73 P CA -1.180 61.934 63.100 0.022 0.000 0.801 73 P CB -0.473 31.244 31.700 0.027 0.000 1.006 74 P HA 0.430 nan 4.420 nan 0.000 0.280 74 P C -0.914 176.391 177.300 0.008 0.000 1.272 74 P CA -0.508 62.596 63.100 0.006 0.000 0.819 74 P CB 0.477 32.179 31.700 0.005 0.000 1.122 75 A N 0.296 123.120 122.820 0.005 0.000 2.310 75 A HA 0.566 4.885 4.320 -0.000 0.000 0.299 75 A C 0.965 178.552 177.584 0.005 0.000 1.147 75 A CA 0.203 52.243 52.037 0.005 0.000 0.818 75 A CB -0.360 18.642 19.000 0.003 0.000 1.096 75 A HN 0.822 nan 8.150 nan 0.000 0.495 76 G N 0.372 109.175 108.800 0.006 0.000 2.141 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 76 G C 0.557 175.462 174.900 0.008 0.000 0.982 76 G CA 0.676 45.778 45.100 0.004 0.000 0.662 76 G HN 1.529 nan 8.290 nan 0.000 0.527 77 L N 0.030 121.261 121.223 0.014 0.000 2.253 77 L HA 0.738 5.078 4.340 -0.000 0.000 0.205 77 L C 2.770 179.656 176.870 0.026 0.000 1.078 77 L CA 2.339 57.191 54.840 0.021 0.000 0.805 77 L CB -0.597 41.477 42.059 0.025 0.000 0.963 77 L HN 0.479 nan 8.230 nan 0.000 0.459 78 A N 0.327 123.162 122.820 0.025 0.000 1.835 78 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 78 A C 2.453 180.050 177.584 0.021 0.000 1.199 78 A CA 2.093 54.147 52.037 0.028 0.000 0.615 78 A CB -1.431 17.584 19.000 0.024 0.000 0.838 78 A HN 0.559 nan 8.150 nan 0.000 0.444 79 A N -0.057 122.770 122.820 0.012 0.000 1.852 79 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 79 A C 2.588 180.172 177.584 -0.001 0.000 1.215 79 A CA 3.224 55.262 52.037 0.002 0.000 0.641 79 A CB -1.502 17.496 19.000 -0.004 0.000 0.838 79 A HN 1.430 nan 8.150 nan 0.000 0.450 80 A N -1.317 121.502 122.820 -0.001 0.000 1.997 80 A HA -0.089 4.230 4.320 -0.000 0.000 0.221 80 A C 2.233 179.822 177.584 0.008 0.000 1.172 80 A CA 2.264 54.300 52.037 -0.003 0.000 0.645 80 A CB -0.925 18.078 19.000 0.004 0.000 0.813 80 A HN 0.539 nan 8.150 nan 0.000 0.454 81 V N -0.292 119.636 119.914 0.023 0.000 2.446 81 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 81 V C 2.215 178.334 176.094 0.041 0.000 1.039 81 V CA 2.130 64.454 62.300 0.040 0.000 1.045 81 V CB -0.582 31.273 31.823 0.053 0.000 0.681 81 V HN 0.773 nan 8.190 nan 0.000 0.459 82 D N 0.266 120.685 120.400 0.032 0.000 2.104 82 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 82 D C 2.084 178.403 176.300 0.032 0.000 0.994 82 D CA 2.089 56.109 54.000 0.034 0.000 0.830 82 D CB -0.046 40.768 40.800 0.023 0.000 0.959 82 D HN 0.473 nan 8.370 nan 0.000 0.452 83 T N -1.018 113.536 114.554 -0.001 0.000 2.597 83 T HA -0.162 4.187 4.350 -0.000 0.000 0.267 83 T C 1.970 176.665 174.700 -0.009 0.000 1.053 83 T CA 1.483 63.555 62.100 -0.046 0.000 1.165 83 T CB -1.127 67.684 68.868 -0.095 0.000 0.863 83 T HN 0.303 nan 8.240 nan 0.000 0.427 84 G N 1.067 109.882 108.800 0.025 0.000 3.061 84 G HA2 0.107 4.067 3.960 -0.000 0.000 0.208 84 G HA3 0.107 4.067 3.960 -0.000 0.000 0.208 84 G C 1.400 176.391 174.900 0.151 0.000 1.175 84 G CA 1.056 46.205 45.100 0.082 0.000 0.812 84 G HN 0.666 nan 8.290 nan 0.000 0.523 85 T N -3.940 110.703 114.554 0.148 0.000 3.111 85 T HA 0.355 4.705 4.350 -0.000 0.000 0.236 85 T C 1.082 175.838 174.700 0.093 0.000 0.984 85 T CA 0.987 63.151 62.100 0.107 0.000 1.195 85 T CB 0.751 69.661 68.868 0.071 0.000 0.929 85 T HN 0.270 nan 8.240 nan 0.000 0.431 86 E N -0.117 120.151 120.200 0.113 0.000 3.607 86 E HA -0.132 4.218 4.350 -0.000 0.000 0.185 86 E C -0.384 176.238 176.600 0.037 0.000 1.011 86 E CA 0.601 57.028 56.400 0.045 0.000 2.421 86 E CB -1.494 28.162 29.700 -0.073 0.000 1.651 86 E HN 0.573 nan 8.360 nan 0.000 0.508 87 S N 0.206 115.914 115.700 0.013 0.000 2.834 87 S HA 0.175 4.645 4.470 -0.000 0.000 0.424 87 S C -2.607 171.995 174.600 0.004 0.000 0.714 87 S CA 0.325 58.534 58.200 0.014 0.000 1.378 87 S CB 0.453 63.668 63.200 0.025 0.000 1.228 87 S HN 0.514 nan 8.310 nan 0.000 0.433 88 D N 2.793 123.194 120.400 0.002 0.000 2.738 88 D HA 0.574 5.213 4.640 -0.000 0.000 0.218 88 D C -1.155 175.144 176.300 -0.001 0.000 1.345 88 D CA -0.189 53.809 54.000 -0.002 0.000 0.943 88 D CB 0.802 41.597 40.800 -0.008 0.000 1.514 88 D HN 0.531 nan 8.370 nan 0.000 0.585 89 L N 1.656 122.880 121.223 0.001 0.000 2.327 89 L HA 0.835 5.175 4.340 -0.000 0.000 0.258 89 L C -0.117 176.754 176.870 0.002 0.000 1.024 89 L CA -1.297 53.544 54.840 0.002 0.000 0.825 89 L CB 2.085 44.148 42.059 0.005 0.000 1.386 89 L HN 0.288 nan 8.230 nan 0.000 0.417 90 V N -2.051 117.865 119.914 0.002 0.000 3.049 90 V HA 1.107 5.227 4.120 -0.000 0.000 0.309 90 V C -0.401 175.696 176.094 0.004 0.000 1.148 90 V CA -0.023 62.279 62.300 0.003 0.000 0.990 90 V CB 1.550 33.374 31.823 0.002 0.000 1.039 90 V HN 1.064 nan 8.190 nan 0.000 0.430 91 G N 0.676 109.479 108.800 0.004 0.000 2.316 91 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 91 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 91 G C -1.700 173.203 174.900 0.005 0.000 1.399 91 G CA -0.083 45.020 45.100 0.005 0.000 0.833 91 G HN 1.304 nan 8.290 nan 0.000 0.565 92 V N 0.675 120.592 119.914 0.005 0.000 2.567 92 V HA 0.553 4.672 4.120 -0.000 0.000 0.289 92 V C 0.917 177.014 176.094 0.005 0.000 1.049 92 V CA -0.631 61.672 62.300 0.004 0.000 0.969 92 V CB 1.594 33.420 31.823 0.004 0.000 0.995 92 V HN 0.740 nan 8.190 nan 0.000 0.471 93 R N 4.415 124.918 120.500 0.005 0.000 2.248 93 R HA 0.337 4.677 4.340 -0.000 0.000 0.337 93 R C -0.377 175.926 176.300 0.005 0.000 1.106 93 R CA -0.341 55.762 56.100 0.005 0.000 0.959 93 R CB 0.092 30.395 30.300 0.005 0.000 1.075 93 R HN 0.649 nan 8.270 nan 0.000 0.480 94 R N 2.914 123.417 120.500 0.005 0.000 2.393 94 R HA 0.260 4.600 4.340 -0.000 0.000 0.310 94 R C -0.478 175.825 176.300 0.005 0.000 0.968 94 R CA -0.803 55.299 56.100 0.004 0.000 0.867 94 R CB 1.368 31.671 30.300 0.004 0.000 1.124 94 R HN 0.539 nan 8.270 nan 0.000 0.450 95 N N 1.697 120.399 118.700 0.004 0.000 2.420 95 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 95 N C 0.715 176.228 175.510 0.005 0.000 1.144 95 N CA 0.651 53.704 53.050 0.004 0.000 0.952 95 N CB 1.542 40.032 38.487 0.004 0.000 1.081 95 N HN 0.988 nan 8.380 nan 0.000 0.480 96 G N 1.537 110.340 108.800 0.005 0.000 2.192 96 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.193 96 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.193 96 G C -0.198 174.705 174.900 0.006 0.000 0.999 96 G CA -0.372 44.731 45.100 0.006 0.000 0.659 96 G HN 0.529 nan 8.290 nan 0.000 0.503 97 Q N -0.915 118.889 119.800 0.006 0.000 2.456 97 Q HA 0.703 5.043 4.340 -0.000 0.000 0.284 97 Q C -1.543 174.461 176.000 0.007 0.000 1.061 97 Q CA -0.931 54.876 55.803 0.006 0.000 0.799 97 Q CB 2.541 31.282 28.738 0.006 0.000 1.445 97 Q HN 0.437 nan 8.270 nan 0.000 0.411 98 L N 1.242 122.469 121.223 0.007 0.000 2.353 98 L HA 0.356 4.696 4.340 -0.000 0.000 0.270 98 L C -1.081 175.794 176.870 0.007 0.000 1.003 98 L CA -0.604 54.240 54.840 0.007 0.000 0.862 98 L CB 1.524 43.588 42.059 0.007 0.000 1.221 98 L HN 0.463 nan 8.230 nan 0.000 0.430 99 V N 5.133 125.051 119.914 0.007 0.000 2.370 99 V HA 0.276 4.396 4.120 -0.000 0.000 0.257 99 V C 0.201 176.299 176.094 0.007 0.000 1.064 99 V CA 0.274 62.578 62.300 0.007 0.000 0.975 99 V CB 0.770 32.597 31.823 0.006 0.000 1.067 99 V HN 0.889 nan 8.190 nan 0.000 0.485 100 T N 7.184 121.742 114.554 0.008 0.000 2.821 100 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 100 T C 0.703 175.409 174.700 0.009 0.000 1.034 100 T CA -0.933 61.172 62.100 0.008 0.000 0.953 100 T CB 0.187 69.059 68.868 0.007 0.000 0.968 100 T HN 0.849 nan 8.240 nan 0.000 0.462 101 R N 4.653 125.158 120.500 0.009 0.000 4.750 101 R HA 0.108 4.448 4.340 -0.000 0.000 0.163 101 R C 0.088 176.395 176.300 0.012 0.000 2.099 101 R CA 0.423 56.529 56.100 0.010 0.000 1.621 101 R CB -1.012 29.293 30.300 0.009 0.000 1.341 101 R HN 0.793 nan 8.270 nan 0.000 0.819 102 R N -0.455 120.053 120.500 0.014 0.000 2.658 102 R HA 0.213 4.553 4.340 -0.000 0.000 0.223 102 R C 0.165 176.478 176.300 0.023 0.000 0.985 102 R CA -0.218 55.893 56.100 0.019 0.000 1.290 102 R CB 0.390 30.701 30.300 0.018 0.000 1.723 102 R HN 0.124 nan 8.270 nan 0.000 0.527 103 L N 0.167 121.401 121.223 0.018 0.000 3.122 103 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 103 L C 0.924 177.804 176.870 0.017 0.000 1.222 103 L CA 0.664 55.516 54.840 0.020 0.000 1.028 103 L CB -0.265 41.805 42.059 0.018 0.000 1.386 103 L HN 0.368 nan 8.230 nan 0.000 0.578 104 G N 1.105 109.913 108.800 0.015 0.000 2.552 104 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 104 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 104 G C 0.138 175.044 174.900 0.010 0.000 1.234 104 G CA -0.011 45.097 45.100 0.012 0.000 0.944 104 G HN 0.688 nan 8.290 nan 0.000 0.568 105 A N 0.586 123.411 122.820 0.009 0.000 2.260 105 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 105 A C 0.668 178.257 177.584 0.009 0.000 1.321 105 A CA 1.068 53.110 52.037 0.008 0.000 0.928 105 A CB 0.230 19.235 19.000 0.007 0.000 1.158 105 A HN 2.194 nan 8.150 nan 0.000 0.542 106 T N 0.712 115.271 114.554 0.009 0.000 2.743 106 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 106 T C 0.062 174.768 174.700 0.009 0.000 0.972 106 T CA -0.022 62.084 62.100 0.010 0.000 0.967 106 T CB 1.156 70.030 68.868 0.011 0.000 0.926 106 T HN 1.166 nan 8.240 nan 0.000 0.459 107 A N 5.467 128.293 122.820 0.009 0.000 2.396 107 A HA 0.667 4.987 4.320 -0.000 0.000 0.279 107 A C 0.121 177.711 177.584 0.009 0.000 1.165 107 A CA -0.713 51.329 52.037 0.009 0.000 0.824 107 A CB -0.501 18.504 19.000 0.008 0.000 1.100 107 A HN 0.940 nan 8.150 nan 0.000 0.516 108 I N 1.211 121.786 120.570 0.009 0.000 2.828 108 I HA 0.519 4.688 4.170 -0.000 0.000 0.302 108 I C 0.746 176.869 176.117 0.010 0.000 1.101 108 I CA -1.166 60.141 61.300 0.010 0.000 1.031 108 I CB 2.100 40.107 38.000 0.011 0.000 1.231 108 I HN 0.589 nan 8.210 nan 0.000 0.427 109 A N 5.812 128.638 122.820 0.011 0.000 2.701 109 A HA 0.211 4.531 4.320 -0.000 0.000 0.290 109 A C -0.216 177.374 177.584 0.011 0.000 1.534 109 A CA 0.494 52.537 52.037 0.011 0.000 1.137 109 A CB -1.024 17.984 19.000 0.013 0.000 1.032 109 A HN 0.559 nan 8.150 nan 0.000 0.580 110 L N 4.452 125.681 121.223 0.009 0.000 2.276 110 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 110 L C -1.942 174.933 176.870 0.008 0.000 1.024 110 L CA -2.041 52.804 54.840 0.009 0.000 0.826 110 L CB 1.471 43.535 42.059 0.008 0.000 1.211 110 L HN 0.411 nan 8.230 nan 0.000 0.422 111 P HA -0.078 nan 4.420 nan 0.000 0.264 111 P C 0.560 177.864 177.300 0.006 0.000 1.173 111 P CA 0.136 63.241 63.100 0.008 0.000 0.761 111 P CB 0.830 32.534 31.700 0.008 0.000 0.794 112 A N 5.534 128.358 122.820 0.006 0.000 1.927 112 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 112 A C -0.346 177.241 177.584 0.005 0.000 1.185 112 A CA 1.878 53.918 52.037 0.005 0.000 0.639 112 A CB -2.308 16.695 19.000 0.005 0.000 0.820 112 A HN 0.541 nan 8.150 nan 0.000 0.451 113 P HA 0.074 nan 4.420 nan 0.000 0.227 113 P C 0.482 177.784 177.300 0.004 0.000 1.161 113 P CA 0.103 63.205 63.100 0.004 0.000 0.788 113 P CB -0.054 31.649 31.700 0.004 0.000 0.822 114 I N 2.411 122.984 120.570 0.004 0.000 2.494 114 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 114 I C -2.430 173.690 176.117 0.004 0.000 1.106 114 I CA -2.565 58.737 61.300 0.004 0.000 1.369 114 I CB 0.031 38.034 38.000 0.005 0.000 1.410 114 I HN -0.097 nan 8.210 nan 0.000 0.523 115 P HA 0.347 nan 4.420 nan 0.000 0.314 115 P C -1.164 176.138 177.300 0.004 0.000 1.306 115 P CA -0.568 62.534 63.100 0.003 0.000 0.782 115 P CB 0.434 32.136 31.700 0.003 0.000 1.337 116 E N -1.093 119.109 120.200 0.003 0.000 2.459 116 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 116 E C 1.312 177.913 176.600 0.003 0.000 1.055 116 E CA 0.533 56.935 56.400 0.003 0.000 0.957 116 E CB -1.110 28.592 29.700 0.003 0.000 0.952 116 E HN 0.795 nan 8.360 nan 0.000 0.448 117 G N 0.671 109.473 108.800 0.003 0.000 2.200 117 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.268 117 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.268 117 G C 0.455 175.357 174.900 0.003 0.000 0.986 117 G CA 0.325 45.427 45.100 0.003 0.000 0.677 117 G HN 0.973 nan 8.290 nan 0.000 0.532 118 A N -0.387 122.435 122.820 0.003 0.000 2.440 118 A HA 0.635 4.954 4.320 -0.000 0.000 0.251 118 A C 0.709 178.295 177.584 0.003 0.000 1.089 118 A CA 0.172 52.211 52.037 0.003 0.000 0.779 118 A CB 0.881 19.883 19.000 0.003 0.000 1.022 118 A HN 1.057 nan 8.150 nan 0.000 0.492 119 V N 2.890 122.806 119.914 0.003 0.000 2.614 119 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 119 V C 0.027 176.122 176.094 0.003 0.000 1.049 119 V CA -0.034 62.268 62.300 0.003 0.000 1.038 119 V CB 1.045 32.870 31.823 0.003 0.000 0.980 119 V HN 0.636 nan 8.190 nan 0.000 0.481 120 V N 3.020 122.936 119.914 0.003 0.000 2.623 120 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 120 V C -0.027 176.068 176.094 0.003 0.000 1.054 120 V CA -0.751 61.551 62.300 0.003 0.000 0.882 120 V CB 1.609 33.434 31.823 0.004 0.000 1.002 120 V HN 0.982 nan 8.190 nan 0.000 0.424 121 A N 4.059 126.880 122.820 0.002 0.000 2.288 121 A HA 0.888 5.208 4.320 -0.000 0.000 0.320 121 A C -0.664 176.921 177.584 0.001 0.000 1.217 121 A CA -0.583 51.455 52.037 0.001 0.000 0.840 121 A CB 1.362 20.361 19.000 -0.001 0.000 1.179 121 A HN 0.849 nan 8.150 nan 0.000 0.504 122 V N 2.498 122.413 119.914 0.002 0.000 2.448 122 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 122 V C -0.131 175.964 176.094 0.002 0.000 1.025 122 V CA -0.581 61.721 62.300 0.004 0.000 0.859 122 V CB 1.526 33.353 31.823 0.007 0.000 0.988 122 V HN 0.910 nan 8.190 nan 0.000 0.431 123 K N 3.639 124.039 120.400 0.001 0.000 2.646 123 K HA 0.339 4.658 4.320 -0.000 0.000 0.210 123 K C -0.026 176.574 176.600 0.000 0.000 1.020 123 K CA -0.274 56.009 56.287 -0.006 0.000 1.040 123 K CB 0.852 33.344 32.500 -0.014 0.000 1.253 123 K HN 0.736 nan 8.250 nan 0.000 0.532 124 E N 1.682 121.888 120.200 0.010 0.000 2.534 124 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 124 E C 0.337 176.952 176.600 0.026 0.000 0.981 124 E CA 0.582 56.999 56.400 0.028 0.000 0.948 124 E CB 0.629 30.354 29.700 0.042 0.000 0.934 124 E HN 0.836 nan 8.360 nan 0.000 0.459 125 G N 2.270 111.108 108.800 0.063 0.000 3.448 125 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.261 125 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.261 125 G C 0.466 175.522 174.900 0.261 0.000 1.173 125 G CA 0.468 45.620 45.100 0.088 0.000 0.835 125 G HN 1.019 nan 8.290 nan 0.000 0.534 126 H N -2.206 116.897 119.070 0.055 0.000 2.814 126 H HA -0.280 4.276 4.556 -0.000 0.000 0.313 126 H C -0.005 175.325 175.328 0.005 0.000 1.027 126 H CA 1.074 57.140 56.048 0.030 0.000 1.180 126 H CB -1.824 27.949 29.762 0.018 0.000 1.366 126 H HN 0.469 nan 8.280 nan 0.000 0.364 127 H N 0.000 119.152 119.070 0.137 0.000 2.539 127 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 127 H CA 0.000 56.071 56.048 0.039 0.000 1.023 127 H CB 0.000 29.791 29.762 0.049 0.000 1.292 127 H HN 0.000 nan 8.280 nan 0.000 0.496