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 2wpu_1_A DATA FIRST_RESID 13 DATA SEQUENCE DEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VK 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.200 176.300 -0.167 0.000 2.045 13 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 13 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 14 E N 1.427 121.599 120.200 -0.045 0.000 2.058 14 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 14 E C 1.963 178.475 176.600 -0.146 0.000 0.997 14 E CA 1.511 57.850 56.400 -0.101 0.000 0.801 14 E CB 0.280 30.002 29.700 0.036 0.000 0.746 14 E HN 0.240 nan 8.360 nan 0.000 0.450 15 A N 0.618 123.391 122.820 -0.079 0.000 1.902 15 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 15 A C 2.409 179.945 177.584 -0.079 0.000 1.181 15 A CA 1.719 53.717 52.037 -0.065 0.000 0.623 15 A CB -1.104 17.883 19.000 -0.022 0.000 0.818 15 A HN 0.453 nan 8.150 nan 0.000 0.443 16 G N -0.262 108.489 108.800 -0.082 0.000 2.408 16 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.217 16 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.217 16 G C 1.506 176.347 174.900 -0.098 0.000 1.150 16 G CA 1.092 46.184 45.100 -0.014 0.000 0.776 16 G HN 0.475 nan 8.290 nan 0.000 0.542 17 I N 0.742 121.071 120.570 -0.401 0.000 2.333 17 I HA -0.024 4.143 4.170 -0.003 0.000 0.246 17 I C 1.015 177.100 176.117 -0.052 0.000 1.106 17 I CA 0.323 61.428 61.300 -0.326 0.000 1.411 17 I CB -0.434 37.157 38.000 -0.682 0.000 1.082 17 I HN -0.058 nan 8.210 nan 0.000 0.420 18 T N 1.907 116.356 114.554 -0.174 0.000 2.908 18 T HA 0.396 4.744 4.350 -0.003 0.000 0.301 18 T C 0.322 174.933 174.700 -0.150 0.000 1.019 18 T CA 0.817 62.815 62.100 -0.171 0.000 1.152 18 T CB 0.612 69.382 68.868 -0.163 0.000 0.966 18 T HN 0.686 nan 8.240 nan 0.000 0.540 19 G N 2.712 111.387 108.800 -0.208 0.000 2.302 19 G HA2 0.170 4.128 3.960 -0.003 0.000 0.276 19 G HA3 0.170 4.128 3.960 -0.003 0.000 0.276 19 G C -0.838 173.839 174.900 -0.373 0.000 1.316 19 G CA -0.909 44.021 45.100 -0.283 0.000 0.988 19 G HN 0.708 nan 8.290 nan 0.000 0.479 20 T N 0.667 114.939 114.554 -0.470 0.000 2.795 20 T HA 0.620 4.967 4.350 -0.003 0.000 0.282 20 T C -1.060 173.204 174.700 -0.726 0.000 0.980 20 T CA 0.201 61.990 62.100 -0.519 0.000 1.012 20 T CB 0.988 69.600 68.868 -0.426 0.000 0.936 20 T HN 0.476 nan 8.240 nan 0.000 0.457 21 W N 1.780 122.740 121.300 -0.566 0.000 2.781 21 W HA 0.649 5.305 4.660 -0.006 0.000 0.345 21 W C -1.215 175.089 176.519 -0.359 0.000 1.085 21 W CA -0.912 56.265 57.345 -0.280 0.000 1.198 21 W CB 1.264 30.752 29.460 0.046 0.000 1.423 21 W HN 0.565 nan 8.180 nan 0.000 0.532 22 Y N 2.152 122.756 120.300 0.506 0.000 2.442 22 Y HA 0.320 4.868 4.550 -0.002 0.000 0.344 22 Y C 0.344 176.409 175.900 0.275 0.000 0.976 22 Y CA -1.317 56.978 58.100 0.324 0.000 1.040 22 Y CB 1.293 39.844 38.460 0.153 0.000 1.228 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.833 119.654 118.700 0.202 0.000 2.530 23 N HA 0.097 4.835 4.740 -0.003 0.000 0.283 23 N C 0.819 176.333 175.510 0.007 0.000 1.238 23 N CA -0.754 52.211 53.050 -0.142 0.000 0.971 23 N CB 0.514 38.587 38.487 -0.690 0.000 1.195 23 N HN 0.644 nan 8.380 nan 0.000 0.583 24 Q N -0.193 119.592 119.800 -0.025 0.000 2.364 24 Q HA -0.034 4.304 4.340 -0.003 0.000 0.207 24 Q C 0.999 177.021 176.000 0.036 0.000 0.970 24 Q CA 1.368 57.188 55.803 0.027 0.000 0.888 24 Q CB -0.574 28.184 28.738 0.034 0.000 0.951 24 Q HN 0.755 nan 8.270 nan 0.000 0.469 25 L N -0.354 120.893 121.223 0.040 0.000 2.558 25 L HA 0.245 4.583 4.340 -0.003 0.000 0.225 25 L C 1.258 178.166 176.870 0.064 0.000 1.128 25 L CA 0.482 55.354 54.840 0.053 0.000 0.868 25 L CB -0.074 42.026 42.059 0.068 0.000 1.006 25 L HN 0.459 nan 8.230 nan 0.000 0.454 26 G N -0.621 108.228 108.800 0.081 0.000 2.157 26 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.239 26 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.239 26 G C 0.292 175.276 174.900 0.140 0.000 0.982 26 G CA 0.167 45.328 45.100 0.100 0.000 0.650 26 G HN 0.279 nan 8.290 nan 0.000 0.527 27 S N 0.440 116.225 115.700 0.142 0.000 2.585 27 S HA 0.588 5.056 4.470 -0.003 0.000 0.273 27 S C 0.410 175.063 174.600 0.088 0.000 1.339 27 S CA 0.552 58.823 58.200 0.119 0.000 1.028 27 S CB 1.370 64.687 63.200 0.195 0.000 0.906 27 S HN 0.437 nan 8.310 nan 0.000 0.528 28 T N 3.021 117.531 114.554 -0.073 0.000 2.792 28 T HA 0.484 4.832 4.350 -0.003 0.000 0.280 28 T C -1.167 173.343 174.700 -0.317 0.000 0.990 28 T CA -0.311 61.715 62.100 -0.123 0.000 0.960 28 T CB 0.458 69.300 68.868 -0.043 0.000 0.939 28 T HN 0.432 nan 8.240 nan 0.000 0.439 29 F N 4.993 124.682 119.950 -0.435 0.000 2.445 29 F HA 0.648 5.173 4.527 -0.003 0.000 0.348 29 F C -1.390 174.210 175.800 -0.334 0.000 1.125 29 F CA -1.846 55.859 58.000 -0.492 0.000 0.983 29 F CB 0.395 39.066 39.000 -0.550 0.000 1.198 29 F HN 0.434 nan 8.300 nan 0.000 0.436 30 I N 7.373 127.630 120.570 -0.522 0.000 2.362 30 I HA 0.561 4.729 4.170 -0.003 0.000 0.289 30 I C -1.016 174.718 176.117 -0.639 0.000 0.994 30 I CA -1.083 59.904 61.300 -0.521 0.000 1.158 30 I CB 1.699 39.525 38.000 -0.290 0.000 1.315 30 I HN 0.417 nan 8.210 nan 0.000 0.451 31 V N 5.183 124.690 119.914 -0.678 0.000 2.971 31 V HA 0.553 4.671 4.120 -0.003 0.000 0.309 31 V C -0.628 175.244 176.094 -0.369 0.000 1.130 31 V CA -0.044 61.889 62.300 -0.611 0.000 0.964 31 V CB 2.798 34.036 31.823 -0.976 0.000 1.029 31 V HN 0.769 nan 8.190 nan 0.000 0.427 32 T N 5.348 119.744 114.554 -0.264 0.000 2.792 32 T HA 0.741 5.089 4.350 -0.003 0.000 0.280 32 T C -0.235 174.367 174.700 -0.164 0.000 0.990 32 T CA 0.054 62.041 62.100 -0.188 0.000 0.960 32 T CB 1.417 70.209 68.868 -0.127 0.000 0.939 32 T HN 1.108 nan 8.240 nan 0.000 0.439 33 A N 2.721 125.431 122.820 -0.185 0.000 2.274 33 A HA 0.770 5.088 4.320 -0.003 0.000 0.309 33 A C 0.744 178.337 177.584 0.015 0.000 1.226 33 A CA -0.603 51.339 52.037 -0.159 0.000 0.853 33 A CB 0.384 19.078 19.000 -0.510 0.000 1.146 33 A HN 0.933 nan 8.150 nan 0.000 0.518 34 G N 0.031 108.922 108.800 0.151 0.000 2.504 34 G HA2 0.492 4.450 3.960 -0.003 0.000 0.288 34 G HA3 0.492 4.450 3.960 -0.003 0.000 0.288 34 G C 0.995 175.997 174.900 0.170 0.000 1.182 34 G CA 0.106 45.277 45.100 0.118 0.000 0.894 34 G HN 1.270 nan 8.290 nan 0.000 0.521 35 A N 0.160 123.030 122.820 0.084 0.000 2.015 35 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 35 A C 1.954 179.543 177.584 0.009 0.000 1.163 35 A CA 2.039 54.114 52.037 0.064 0.000 0.646 35 A CB -0.266 18.753 19.000 0.032 0.000 0.806 35 A HN 0.700 nan 8.150 nan 0.000 0.448 36 D N -2.021 118.372 120.400 -0.012 0.000 2.277 36 D HA 0.171 4.808 4.640 -0.003 0.000 0.208 36 D C 1.217 177.420 176.300 -0.161 0.000 0.962 36 D CA 1.325 55.287 54.000 -0.062 0.000 0.865 36 D CB -0.330 40.450 40.800 -0.033 0.000 0.939 36 D HN 0.809 nan 8.370 nan 0.000 0.510 37 G N -0.113 108.556 108.800 -0.218 0.000 2.198 37 G HA2 0.043 4.001 3.960 -0.003 0.000 0.156 37 G HA3 0.043 4.001 3.960 -0.003 0.000 0.156 37 G C 0.318 175.181 174.900 -0.062 0.000 1.012 37 G CA 0.069 44.868 45.100 -0.501 0.000 0.692 37 G HN 0.684 nan 8.290 nan 0.000 0.492 38 A N 0.453 123.331 122.820 0.096 0.000 2.388 38 A HA 0.763 5.081 4.320 -0.003 0.000 0.257 38 A C 0.211 177.918 177.584 0.204 0.000 1.095 38 A CA 0.210 52.324 52.037 0.129 0.000 0.791 38 A CB 0.423 19.465 19.000 0.070 0.000 1.029 38 A HN 0.796 nan 8.150 nan 0.000 0.489 39 L N 2.185 123.498 121.223 0.150 0.000 2.341 39 L HA 0.675 5.013 4.340 -0.003 0.000 0.278 39 L C 0.161 177.046 176.870 0.024 0.000 1.005 39 L CA -0.421 54.459 54.840 0.067 0.000 0.818 39 L CB 2.294 44.409 42.059 0.093 0.000 1.259 39 L HN 0.908 nan 8.230 nan 0.000 0.418 40 T N -0.312 114.216 114.554 -0.044 0.000 2.933 40 T HA 0.897 5.245 4.350 -0.003 0.000 0.305 40 T C -0.363 174.273 174.700 -0.107 0.000 1.092 40 T CA -0.110 61.964 62.100 -0.044 0.000 1.008 40 T CB 2.454 71.305 68.868 -0.027 0.000 1.102 40 T HN 0.934 nan 8.240 nan 0.000 0.469 41 G N 1.395 110.144 108.800 -0.085 0.000 2.392 41 G HA2 0.594 4.552 3.960 -0.003 0.000 0.260 41 G HA3 0.594 4.552 3.960 -0.003 0.000 0.260 41 G C -0.759 174.112 174.900 -0.049 0.000 1.226 41 G CA -0.038 44.990 45.100 -0.120 0.000 0.913 41 G HN 1.665 nan 8.290 nan 0.000 0.483 42 T N -2.650 111.872 114.554 -0.052 0.000 2.906 42 T HA 0.699 5.047 4.350 -0.003 0.000 0.295 42 T C -1.670 173.104 174.700 0.124 0.000 1.061 42 T CA -0.606 61.522 62.100 0.048 0.000 1.000 42 T CB 2.469 71.351 68.868 0.024 0.000 1.103 42 T HN 1.048 nan 8.240 nan 0.000 0.486 43 Y N 0.530 120.900 120.300 0.116 0.000 2.425 43 Y HA 0.604 5.151 4.550 -0.005 0.000 0.344 43 Y C -0.427 175.663 175.900 0.318 0.000 0.969 43 Y CA -0.856 57.355 58.100 0.185 0.000 1.052 43 Y CB 2.023 40.556 38.460 0.122 0.000 1.215 43 Y HN 0.956 nan 8.280 nan 0.000 0.451 44 E N 3.771 124.051 120.200 0.132 0.000 2.220 44 E HA 0.326 4.674 4.350 -0.003 0.000 0.256 44 E C -1.411 175.349 176.600 0.266 0.000 0.881 44 E CA -0.506 56.067 56.400 0.289 0.000 0.766 44 E CB 1.222 31.002 29.700 0.132 0.000 1.187 44 E HN 0.533 nan 8.360 nan 0.000 0.419 45 S N 2.989 118.983 115.700 0.491 0.000 2.513 45 S HA 0.385 4.853 4.470 -0.003 0.000 0.276 45 S C 0.839 175.542 174.600 0.171 0.000 1.254 45 S CA 0.149 58.571 58.200 0.369 0.000 1.053 45 S CB 1.188 64.514 63.200 0.209 0.000 0.958 45 S HN 0.645 nan 8.310 nan 0.000 0.491 46 A N 4.305 127.202 122.820 0.130 0.000 2.167 46 A HA 0.320 4.638 4.320 -0.003 0.000 0.214 46 A C 0.835 178.437 177.584 0.031 0.000 1.151 46 A CA 0.846 52.927 52.037 0.074 0.000 0.735 46 A CB -0.463 18.581 19.000 0.073 0.000 0.802 46 A HN 1.184 nan 8.150 nan 0.000 0.467 47 V N -5.519 114.397 119.914 0.003 0.000 3.126 47 V HA 0.901 5.019 4.120 -0.003 0.000 0.314 47 V C 0.381 176.396 176.094 -0.132 0.000 1.138 47 V CA -0.387 61.883 62.300 -0.050 0.000 1.034 47 V CB 0.732 32.528 31.823 -0.045 0.000 1.075 47 V HN 1.852 nan 8.190 nan 0.000 0.442 48 G N 1.745 110.462 108.800 -0.139 0.000 2.725 48 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 48 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 48 G C -0.277 174.509 174.900 -0.191 0.000 1.357 48 G CA 0.192 45.168 45.100 -0.207 0.000 0.866 48 G HN 1.745 nan 8.290 nan 0.000 0.548 49 N N 1.393 119.953 118.700 -0.233 0.000 3.050 49 N HA 0.567 5.305 4.740 -0.003 0.000 0.289 49 N C 0.110 175.522 175.510 -0.164 0.000 1.209 49 N CA 1.065 54.021 53.050 -0.158 0.000 1.154 49 N CB -0.601 37.805 38.487 -0.135 0.000 1.444 49 N HN 1.514 nan 8.380 nan 0.000 0.529 50 A N 1.870 124.642 122.820 -0.081 0.000 2.574 50 A HA 0.640 4.958 4.320 -0.003 0.000 0.297 50 A C -1.204 176.494 177.584 0.190 0.000 1.062 50 A CA -0.844 51.243 52.037 0.083 0.000 0.686 50 A CB 1.207 20.117 19.000 -0.150 0.000 1.285 50 A HN 0.544 nan 8.150 nan 0.000 0.403 51 E N 1.180 121.583 120.200 0.338 0.000 2.352 51 E HA 0.662 5.010 4.350 -0.003 0.000 0.280 51 E C -0.136 176.474 176.600 0.017 0.000 0.930 51 E CA -0.040 56.427 56.400 0.113 0.000 0.765 51 E CB 1.640 31.315 29.700 -0.040 0.000 1.219 51 E HN 1.924 nan 8.360 nan 0.000 0.434 52 S N 1.016 116.679 115.700 -0.062 0.000 3.514 52 S HA -0.210 4.258 4.470 -0.003 0.000 0.634 52 S C -0.529 174.086 174.600 0.025 0.000 2.489 52 S CA 0.666 58.797 58.200 -0.116 0.000 2.771 52 S CB -0.395 62.587 63.200 -0.363 0.000 0.328 52 S HN 0.735 nan 8.310 nan 0.000 1.714 53 R N 0.038 120.519 120.500 -0.031 0.000 2.486 53 R HA 0.613 4.951 4.340 -0.003 0.000 0.286 53 R C -1.136 175.093 176.300 -0.118 0.000 0.999 53 R CA -0.234 55.897 56.100 0.051 0.000 0.993 53 R CB 0.761 31.088 30.300 0.045 0.000 1.084 53 R HN 0.492 nan 8.270 nan 0.000 0.487 54 Y N -0.025 120.379 120.300 0.174 0.000 2.446 54 Y HA 0.265 4.812 4.550 -0.004 0.000 0.345 54 Y C 0.129 176.062 175.900 0.055 0.000 0.984 54 Y CA -1.147 57.018 58.100 0.109 0.000 1.058 54 Y CB 1.675 40.171 38.460 0.059 0.000 1.220 54 Y HN 0.186 nan 8.280 nan 0.000 0.455 55 V N 4.660 124.666 119.914 0.152 0.000 2.655 55 V HA 0.101 4.219 4.120 -0.003 0.000 0.300 55 V C -0.171 175.970 176.094 0.079 0.000 1.044 55 V CA -0.011 62.341 62.300 0.086 0.000 1.095 55 V CB 0.236 32.091 31.823 0.053 0.000 0.952 55 V HN 0.562 nan 8.190 nan 0.000 0.485 56 L N 3.222 124.490 121.223 0.075 0.000 2.370 56 L HA 1.002 5.340 4.340 -0.003 0.000 0.266 56 L C -0.495 176.426 176.870 0.084 0.000 1.002 56 L CA -0.152 54.748 54.840 0.099 0.000 0.818 56 L CB 2.387 44.526 42.059 0.132 0.000 1.325 56 L HN 0.541 nan 8.230 nan 0.000 0.418 57 T N 0.768 115.398 114.554 0.128 0.000 2.916 57 T HA 0.918 5.265 4.350 -0.003 0.000 0.305 57 T C -0.497 174.317 174.700 0.190 0.000 1.119 57 T CA 0.152 62.322 62.100 0.116 0.000 1.008 57 T CB 1.452 70.366 68.868 0.077 0.000 1.129 57 T HN 1.352 nan 8.240 nan 0.000 0.480 58 G N 2.580 111.489 108.800 0.181 0.000 2.561 58 G HA2 0.695 4.653 3.960 -0.003 0.000 0.310 58 G HA3 0.695 4.653 3.960 -0.003 0.000 0.310 58 G C -1.998 173.014 174.900 0.188 0.000 1.292 58 G CA -0.758 44.481 45.100 0.231 0.000 0.811 58 G HN 0.702 nan 8.290 nan 0.000 0.482 59 R N -1.056 119.569 120.500 0.208 0.000 2.771 59 R HA 0.607 4.945 4.340 -0.003 0.000 0.274 59 R C -1.627 174.827 176.300 0.257 0.000 0.987 59 R CA -0.675 55.530 56.100 0.176 0.000 0.908 59 R CB 1.692 32.045 30.300 0.088 0.000 1.213 59 R HN 0.868 nan 8.270 nan 0.000 0.468 60 Y N -2.093 118.240 120.300 0.055 0.000 2.588 60 Y HA 0.445 4.991 4.550 -0.006 0.000 0.343 60 Y C -0.732 175.191 175.900 0.037 0.000 1.065 60 Y CA -1.578 56.554 58.100 0.052 0.000 1.038 60 Y CB 1.153 39.632 38.460 0.031 0.000 1.297 60 Y HN 0.430 nan 8.280 nan 0.000 0.467 61 D N 1.553 121.951 120.400 -0.004 0.000 2.342 61 D HA 0.112 4.750 4.640 -0.003 0.000 0.260 61 D C 0.764 176.959 176.300 -0.174 0.000 1.278 61 D CA 0.580 54.526 54.000 -0.091 0.000 0.910 61 D CB 0.874 41.700 40.800 0.044 0.000 1.079 61 D HN 0.688 nan 8.370 nan 0.000 0.496 62 S N 2.359 117.817 115.700 -0.404 0.000 2.562 62 S HA 0.170 4.638 4.470 -0.003 0.000 0.221 62 S C 0.862 175.436 174.600 -0.044 0.000 0.975 62 S CA -0.046 57.975 58.200 -0.300 0.000 0.918 62 S CB 0.319 63.288 63.200 -0.385 0.000 0.772 62 S HN 0.451 nan 8.310 nan 0.000 0.531 63 A N 2.641 125.444 122.820 -0.028 0.000 3.216 63 A HA 0.605 4.923 4.320 -0.003 0.000 0.321 63 A C -2.634 174.971 177.584 0.034 0.000 1.042 63 A CA -1.324 50.721 52.037 0.014 0.000 0.838 63 A CB 0.473 19.471 19.000 -0.002 0.000 1.136 63 A HN 0.362 nan 8.150 nan 0.000 0.483 64 P HA 0.450 nan 4.420 nan 0.000 0.274 64 P C 0.297 177.635 177.300 0.064 0.000 1.256 64 P CA -0.123 63.024 63.100 0.079 0.000 0.795 64 P CB 0.870 32.645 31.700 0.124 0.000 1.038 65 A N 0.967 123.822 122.820 0.059 0.000 2.498 65 A HA 0.302 4.620 4.320 -0.003 0.000 0.239 65 A C 1.028 178.645 177.584 0.053 0.000 1.068 65 A CA 0.327 52.393 52.037 0.048 0.000 0.766 65 A CB -0.720 18.305 19.000 0.042 0.000 1.003 65 A HN 0.624 nan 8.150 nan 0.000 0.497 66 T N -1.019 113.562 114.554 0.044 0.000 3.258 66 T HA 0.287 4.634 4.350 -0.003 0.000 0.259 66 T C -0.181 174.541 174.700 0.037 0.000 0.963 66 T CA 0.225 62.351 62.100 0.045 0.000 0.919 66 T CB -0.340 68.552 68.868 0.040 0.000 1.110 66 T HN 0.660 nan 8.240 nan 0.000 0.550 67 D N -0.031 120.391 120.400 0.036 0.000 2.501 67 D HA 0.289 4.926 4.640 -0.003 0.000 0.226 67 D C 1.472 177.789 176.300 0.029 0.000 1.198 67 D CA -0.246 53.772 54.000 0.030 0.000 0.830 67 D CB -0.355 40.460 40.800 0.026 0.000 1.014 67 D HN 0.474 nan 8.370 nan 0.000 0.496 68 G N -0.207 108.614 108.800 0.034 0.000 2.176 68 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.253 68 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.253 68 G C 0.395 175.314 174.900 0.032 0.000 0.979 68 G CA 0.207 45.326 45.100 0.031 0.000 0.641 68 G HN 0.422 nan 8.290 nan 0.000 0.530 69 S N 0.339 116.063 115.700 0.039 0.000 2.593 69 S HA 0.571 5.039 4.470 -0.003 0.000 0.269 69 S C 1.182 175.815 174.600 0.055 0.000 1.334 69 S CA 0.149 58.375 58.200 0.043 0.000 1.015 69 S CB 1.239 64.466 63.200 0.046 0.000 0.912 69 S HN 1.222 nan 8.310 nan 0.000 0.541 70 G N 0.648 109.481 108.800 0.055 0.000 2.616 70 G HA2 0.415 4.373 3.960 -0.003 0.000 0.268 70 G HA3 0.415 4.373 3.960 -0.003 0.000 0.268 70 G C -0.704 174.272 174.900 0.127 0.000 1.213 70 G CA -0.443 44.701 45.100 0.073 0.000 0.926 70 G HN 0.575 nan 8.290 nan 0.000 0.523 71 T N 0.809 115.484 114.554 0.202 0.000 2.770 71 T HA 0.551 4.898 4.350 -0.003 0.000 0.297 71 T C 0.557 175.390 174.700 0.222 0.000 0.997 71 T CA -0.029 62.216 62.100 0.242 0.000 0.949 71 T CB 1.126 70.207 68.868 0.354 0.000 0.941 71 T HN 0.820 nan 8.240 nan 0.000 0.457 72 A N 4.534 127.456 122.820 0.170 0.000 2.477 72 A HA 0.703 5.021 4.320 -0.003 0.000 0.246 72 A C 0.132 177.830 177.584 0.189 0.000 1.078 72 A CA -0.349 51.777 52.037 0.149 0.000 0.770 72 A CB -0.178 18.884 19.000 0.102 0.000 1.011 72 A HN 0.973 nan 8.150 nan 0.000 0.494 73 L N -0.405 120.931 121.223 0.189 0.000 2.720 73 L HA 1.006 5.343 4.340 -0.003 0.000 0.261 73 L C -0.333 176.659 176.870 0.203 0.000 1.046 73 L CA -0.577 54.404 54.840 0.236 0.000 0.886 73 L CB 1.724 43.958 42.059 0.291 0.000 1.493 73 L HN 1.064 nan 8.230 nan 0.000 0.407 74 G N -0.188 108.759 108.800 0.245 0.000 2.698 74 G HA2 0.682 4.640 3.960 -0.003 0.000 0.293 74 G HA3 0.682 4.640 3.960 -0.003 0.000 0.293 74 G C -2.470 172.629 174.900 0.332 0.000 1.437 74 G CA -0.280 44.919 45.100 0.166 0.000 0.852 74 G HN 1.273 nan 8.290 nan 0.000 0.499 75 W N -0.497 120.857 121.300 0.089 0.000 3.074 75 W HA 0.789 5.447 4.660 -0.003 0.000 0.332 75 W C -1.154 175.445 176.519 0.134 0.000 1.253 75 W CA -1.243 56.145 57.345 0.071 0.000 1.180 75 W CB 1.020 30.483 29.460 0.005 0.000 1.445 75 W HN 0.599 nan 8.180 nan 0.000 0.573 76 T N 1.890 116.620 114.554 0.293 0.000 2.876 76 T HA 0.625 4.973 4.350 -0.003 0.000 0.289 76 T C -1.413 173.373 174.700 0.143 0.000 1.014 76 T CA -0.633 61.552 62.100 0.142 0.000 0.986 76 T CB 1.825 70.721 68.868 0.047 0.000 1.021 76 T HN 0.438 nan 8.240 nan 0.000 0.458 77 V N 2.228 122.128 119.914 -0.024 0.000 2.487 77 V HA 0.731 4.849 4.120 -0.003 0.000 0.298 77 V C -0.015 175.722 176.094 -0.597 0.000 1.028 77 V CA -0.988 61.105 62.300 -0.346 0.000 0.860 77 V CB 1.561 32.960 31.823 -0.707 0.000 0.991 77 V HN 1.104 nan 8.190 nan 0.000 0.427 78 A N 4.017 126.605 122.820 -0.386 0.000 2.289 78 A HA 0.532 4.850 4.320 -0.003 0.000 0.298 78 A C -0.425 176.979 177.584 -0.299 0.000 1.208 78 A CA -0.408 51.456 52.037 -0.287 0.000 0.845 78 A CB 0.171 19.128 19.000 -0.071 0.000 1.125 78 A HN 0.958 nan 8.150 nan 0.000 0.517 79 W N 2.529 123.789 121.300 -0.067 0.000 2.564 79 W HA 0.284 4.944 4.660 -0.000 0.000 0.447 79 W C 0.814 177.386 176.519 0.088 0.000 0.701 79 W CA -0.006 57.209 57.345 -0.216 0.000 2.223 79 W CB 0.115 29.391 29.460 -0.306 0.000 0.990 79 W HN 0.598 nan 8.180 nan 0.000 0.698 80 K N 2.682 123.313 120.400 0.384 0.000 2.376 80 K HA 0.242 4.559 4.320 -0.003 0.000 0.257 80 K C -0.276 176.528 176.600 0.339 0.000 0.939 80 K CA -0.481 56.002 56.287 0.327 0.000 0.809 80 K CB 0.734 33.326 32.500 0.152 0.000 1.121 80 K HN 0.120 nan 8.250 nan 0.000 0.425 81 N N 1.866 120.692 118.700 0.211 0.000 3.387 81 N HA 0.193 4.931 4.740 -0.003 0.000 0.322 81 N C -0.075 175.422 175.510 -0.023 0.000 1.588 81 N CA -0.680 52.367 53.050 -0.006 0.000 0.778 81 N CB -0.020 38.279 38.487 -0.314 0.000 1.883 81 N HN 0.364 nan 8.380 nan 0.000 0.628 82 N N -1.057 117.569 118.700 -0.125 0.000 2.453 82 N HA -0.015 4.722 4.740 -0.003 0.000 0.183 82 N C 0.609 175.941 175.510 -0.296 0.000 1.041 82 N CA 0.998 53.901 53.050 -0.244 0.000 0.900 82 N CB -0.279 37.977 38.487 -0.385 0.000 0.961 82 N HN 0.476 nan 8.380 nan 0.000 0.443 83 Y N 0.014 120.292 120.300 -0.037 0.000 2.343 83 Y HA 0.267 4.815 4.550 -0.004 0.000 0.294 83 Y C 0.936 176.854 175.900 0.029 0.000 1.122 83 Y CA 0.365 58.461 58.100 -0.007 0.000 1.173 83 Y CB 0.499 38.950 38.460 -0.016 0.000 1.077 83 Y HN -0.214 nan 8.280 nan 0.000 0.542 84 R N -0.143 120.492 120.500 0.224 0.000 2.739 84 R HA 0.334 4.672 4.340 -0.003 0.000 0.271 84 R C -1.651 174.751 176.300 0.170 0.000 1.010 84 R CA -0.988 55.223 56.100 0.185 0.000 0.897 84 R CB 1.618 32.055 30.300 0.228 0.000 1.236 84 R HN -0.126 nan 8.270 nan 0.000 0.466 85 N N 0.339 119.067 118.700 0.046 0.000 2.549 85 N HA 0.286 5.023 4.740 -0.003 0.000 0.281 85 N C -0.813 174.548 175.510 -0.247 0.000 1.084 85 N CA -0.218 52.784 53.050 -0.081 0.000 0.862 85 N CB 2.029 40.391 38.487 -0.209 0.000 1.333 85 N HN 0.745 nan 8.380 nan 0.000 0.523 86 A N 2.401 125.168 122.820 -0.088 0.000 2.307 86 A HA 0.142 4.460 4.320 -0.003 0.000 0.218 86 A C 0.022 177.600 177.584 -0.010 0.000 1.228 86 A CA -0.022 51.971 52.037 -0.073 0.000 0.857 86 A CB -0.557 18.410 19.000 -0.054 0.000 0.897 86 A HN 0.793 nan 8.150 nan 0.000 0.495 87 H N 0.505 119.635 119.070 0.100 0.000 2.604 87 H HA -0.159 4.395 4.556 -0.004 0.000 0.321 87 H C 0.126 175.496 175.328 0.070 0.000 1.132 87 H CA 0.985 57.076 56.048 0.073 0.000 1.129 87 H CB -2.077 27.710 29.762 0.041 0.000 1.526 87 H HN 0.812 nan 8.280 nan 0.000 0.415 88 S N -1.831 113.986 115.700 0.195 0.000 2.615 88 S HA 0.903 5.370 4.470 -0.003 0.000 0.269 88 S C -0.793 173.944 174.600 0.228 0.000 1.161 88 S CA -0.524 57.789 58.200 0.188 0.000 0.817 88 S CB 2.926 66.220 63.200 0.156 0.000 1.131 88 S HN 0.908 nan 8.310 nan 0.000 0.467 89 A N 0.708 123.617 122.820 0.149 0.000 2.488 89 A HA 0.810 5.128 4.320 -0.003 0.000 0.298 89 A C -0.623 176.945 177.584 -0.027 0.000 1.044 89 A CA -0.695 51.333 52.037 -0.015 0.000 0.693 89 A CB 1.635 20.603 19.000 -0.054 0.000 1.272 89 A HN 0.822 nan 8.150 nan 0.000 0.402 90 T N 2.187 116.647 114.554 -0.157 0.000 2.823 90 T HA 0.675 5.022 4.350 -0.003 0.000 0.279 90 T C 0.105 174.547 174.700 -0.430 0.000 0.998 90 T CA -0.088 61.797 62.100 -0.358 0.000 0.994 90 T CB 1.294 69.752 68.868 -0.683 0.000 0.960 90 T HN 0.991 nan 8.240 nan 0.000 0.448 91 T N 0.447 114.760 114.554 -0.402 0.000 2.797 91 T HA 0.567 4.915 4.350 -0.003 0.000 0.279 91 T C -0.838 173.605 174.700 -0.428 0.000 0.991 91 T CA -0.884 61.041 62.100 -0.293 0.000 0.979 91 T CB 0.998 69.776 68.868 -0.149 0.000 0.943 91 T HN 0.555 nan 8.240 nan 0.000 0.444 92 W N 1.995 122.906 121.300 -0.648 0.000 2.478 92 W HA 0.559 5.217 4.660 -0.004 0.000 0.318 92 W C 0.147 176.325 176.519 -0.568 0.000 1.062 92 W CA -0.855 56.070 57.345 -0.700 0.000 1.210 92 W CB 2.109 30.657 29.460 -1.520 0.000 1.325 92 W HN 0.683 nan 8.180 nan 0.000 0.496 93 S N 1.969 117.612 115.700 -0.095 0.000 2.502 93 S HA 0.872 5.340 4.470 -0.003 0.000 0.304 93 S C -0.080 174.532 174.600 0.020 0.000 1.097 93 S CA -0.056 58.119 58.200 -0.042 0.000 1.045 93 S CB 1.360 64.542 63.200 -0.029 0.000 1.019 93 S HN 0.746 nan 8.310 nan 0.000 0.481 94 G N 2.736 111.571 108.800 0.059 0.000 2.435 94 G HA2 0.523 4.481 3.960 -0.003 0.000 0.296 94 G HA3 0.523 4.481 3.960 -0.003 0.000 0.296 94 G C -2.160 172.815 174.900 0.125 0.000 1.240 94 G CA -0.695 44.465 45.100 0.101 0.000 0.872 94 G HN 0.850 nan 8.290 nan 0.000 0.480 95 Q N -1.227 118.656 119.800 0.138 0.000 2.345 95 Q HA 0.622 4.960 4.340 -0.003 0.000 0.275 95 Q C -1.866 174.232 176.000 0.163 0.000 1.063 95 Q CA -1.063 54.830 55.803 0.150 0.000 0.819 95 Q CB 2.723 31.528 28.738 0.112 0.000 1.356 95 Q HN 0.748 nan 8.270 nan 0.000 0.418 96 Y N 1.739 122.071 120.300 0.054 0.000 2.313 96 Y HA 0.562 5.111 4.550 -0.001 0.000 0.332 96 Y C -1.433 174.509 175.900 0.071 0.000 1.071 96 Y CA -0.534 57.579 58.100 0.022 0.000 1.169 96 Y CB 1.318 39.768 38.460 -0.018 0.000 1.192 96 Y HN 0.508 nan 8.280 nan 0.000 0.487 97 V N 7.227 126.764 119.914 -0.628 0.000 2.483 97 V HA 0.549 4.667 4.120 -0.003 0.000 0.297 97 V C 0.565 176.216 176.094 -0.739 0.000 1.027 97 V CA -0.385 61.608 62.300 -0.511 0.000 0.855 97 V CB 1.013 32.732 31.823 -0.173 0.000 0.995 97 V HN 1.083 nan 8.190 nan 0.000 0.424 98 G N 2.431 110.874 108.800 -0.596 0.000 2.508 98 G HA2 0.721 4.679 3.960 -0.003 0.000 0.278 98 G HA3 0.721 4.679 3.960 -0.003 0.000 0.278 98 G C 0.358 175.223 174.900 -0.057 0.000 1.389 98 G CA 0.235 45.187 45.100 -0.247 0.000 1.050 98 G HN 1.659 nan 8.290 nan 0.000 0.522 99 G N -2.308 106.511 108.800 0.031 0.000 2.610 99 G HA2 0.329 4.287 3.960 -0.003 0.000 0.304 99 G HA3 0.329 4.287 3.960 -0.003 0.000 0.304 99 G C 1.093 176.016 174.900 0.039 0.000 1.309 99 G CA 0.659 45.779 45.100 0.033 0.000 0.906 99 G HN 1.722 nan 8.290 nan 0.000 0.521 100 A N -0.967 121.871 122.820 0.031 0.000 1.883 100 A HA 0.115 4.432 4.320 -0.003 0.000 0.217 100 A C 1.403 179.009 177.584 0.037 0.000 1.186 100 A CA 2.419 54.474 52.037 0.029 0.000 0.624 100 A CB -0.289 18.724 19.000 0.023 0.000 0.822 100 A HN 0.687 nan 8.150 nan 0.000 0.444 101 E N 0.485 120.711 120.200 0.043 0.000 2.427 101 E HA 0.469 4.816 4.350 -0.003 0.000 0.259 101 E C -0.190 176.461 176.600 0.085 0.000 1.267 101 E CA 0.019 56.456 56.400 0.062 0.000 1.425 101 E CB -0.204 29.529 29.700 0.054 0.000 1.482 101 E HN 0.478 nan 8.360 nan 0.000 0.460 102 A N 2.057 124.941 122.820 0.107 0.000 2.511 102 A HA 0.311 4.629 4.320 -0.003 0.000 0.242 102 A C 0.364 178.147 177.584 0.332 0.000 1.069 102 A CA 0.294 52.430 52.037 0.164 0.000 0.763 102 A CB 0.396 19.542 19.000 0.243 0.000 1.001 102 A HN 0.348 nan 8.150 nan 0.000 0.498 103 R N 0.859 121.517 120.500 0.264 0.000 2.707 103 R HA 0.549 4.887 4.340 -0.003 0.000 0.272 103 R C -1.515 174.865 176.300 0.134 0.000 1.011 103 R CA -0.657 55.635 56.100 0.319 0.000 0.893 103 R CB 2.006 32.425 30.300 0.198 0.000 1.233 103 R HN 0.691 nan 8.270 nan 0.000 0.464 104 I N 2.575 123.220 120.570 0.126 0.000 2.390 104 I HA 0.285 4.452 4.170 -0.003 0.000 0.283 104 I C -0.702 175.590 176.117 0.293 0.000 1.016 104 I CA -0.840 60.513 61.300 0.089 0.000 1.151 104 I CB 1.414 39.316 38.000 -0.164 0.000 1.293 104 I HN 0.304 nan 8.210 nan 0.000 0.458 105 N N 5.227 124.058 118.700 0.220 0.000 2.422 105 N HA 0.395 5.133 4.740 -0.003 0.000 0.266 105 N C -0.223 175.429 175.510 0.237 0.000 1.007 105 N CA -0.171 53.014 53.050 0.225 0.000 0.941 105 N CB 1.974 40.545 38.487 0.141 0.000 1.115 105 N HN 0.628 nan 8.380 nan 0.000 0.492 106 T N -0.990 113.749 114.554 0.308 0.000 2.906 106 T HA 0.492 4.840 4.350 -0.003 0.000 0.295 106 T C -0.527 174.316 174.700 0.238 0.000 1.075 106 T CA -0.897 61.378 62.100 0.292 0.000 1.005 106 T CB 2.100 71.249 68.868 0.467 0.000 1.136 106 T HN 0.274 nan 8.240 nan 0.000 0.498 107 Q N 1.091 120.963 119.800 0.121 0.000 2.345 107 Q HA 0.556 4.894 4.340 -0.003 0.000 0.268 107 Q C -1.044 174.929 176.000 -0.045 0.000 1.054 107 Q CA -0.984 54.807 55.803 -0.019 0.000 0.835 107 Q CB 2.392 31.084 28.738 -0.076 0.000 1.339 107 Q HN 0.839 nan 8.270 nan 0.000 0.447 108 W N 1.836 123.016 121.300 -0.201 0.000 2.962 108 W HA 0.714 5.372 4.660 -0.003 0.000 0.341 108 W C -2.017 174.296 176.519 -0.343 0.000 1.155 108 W CA -1.061 56.015 57.345 -0.448 0.000 1.165 108 W CB 0.728 29.618 29.460 -0.950 0.000 1.435 108 W HN 0.421 nan 8.180 nan 0.000 0.546 109 L N 3.513 124.750 121.223 0.024 0.000 2.349 109 L HA 0.466 4.804 4.340 -0.003 0.000 0.278 109 L C -0.541 176.363 176.870 0.056 0.000 0.996 109 L CA -0.889 53.972 54.840 0.035 0.000 0.825 109 L CB 2.101 44.129 42.059 -0.052 0.000 1.243 109 L HN 0.429 nan 8.230 nan 0.000 0.412 110 L N 3.462 124.785 121.223 0.167 0.000 2.276 110 L HA 0.516 4.854 4.340 -0.003 0.000 0.286 110 L C -0.572 176.315 176.870 0.027 0.000 1.024 110 L CA 0.048 54.914 54.840 0.045 0.000 0.826 110 L CB 1.275 43.344 42.059 0.017 0.000 1.211 110 L HN 0.565 nan 8.230 nan 0.000 0.422 111 T N 2.631 117.190 114.554 0.008 0.000 2.794 111 T HA 0.402 4.750 4.350 -0.003 0.000 0.280 111 T C -0.196 174.514 174.700 0.016 0.000 0.987 111 T CA -0.368 61.733 62.100 0.000 0.000 0.993 111 T CB 1.553 70.417 68.868 -0.008 0.000 0.939 111 T HN 0.571 nan 8.240 nan 0.000 0.449 112 S N 1.426 117.125 115.700 -0.001 0.000 2.549 112 S HA 0.627 5.095 4.470 -0.003 0.000 0.297 112 S C 0.746 175.351 174.600 0.008 0.000 1.115 112 S CA -0.899 57.311 58.200 0.016 0.000 1.059 112 S CB 1.392 64.587 63.200 -0.009 0.000 1.046 112 S HN 0.913 nan 8.310 nan 0.000 0.506 113 G N 2.121 110.942 108.800 0.035 0.000 2.313 113 G HA2 0.429 4.387 3.960 -0.003 0.000 0.250 113 G HA3 0.429 4.387 3.960 -0.003 0.000 0.250 113 G C 0.120 175.004 174.900 -0.026 0.000 1.281 113 G CA -0.115 44.988 45.100 0.005 0.000 0.917 113 G HN 0.706 nan 8.290 nan 0.000 0.501 114 T N -0.862 113.669 114.554 -0.038 0.000 2.865 114 T HA 0.719 5.067 4.350 -0.003 0.000 0.294 114 T C 0.465 175.142 174.700 -0.037 0.000 1.119 114 T CA -0.204 61.866 62.100 -0.050 0.000 1.007 114 T CB 1.473 70.296 68.868 -0.074 0.000 1.225 114 T HN 0.787 nan 8.240 nan 0.000 0.515 115 T N -0.640 113.895 114.554 -0.032 0.000 2.813 115 T HA 0.290 4.638 4.350 -0.003 0.000 0.297 115 T C 1.098 175.798 174.700 0.001 0.000 1.036 115 T CA -0.395 61.697 62.100 -0.014 0.000 1.044 115 T CB 0.328 69.193 68.868 -0.005 0.000 0.993 115 T HN 0.732 nan 8.240 nan 0.000 0.535 116 E N 0.734 120.943 120.200 0.015 0.000 2.153 116 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 116 E C 2.407 179.047 176.600 0.066 0.000 0.988 116 E CA 1.020 57.440 56.400 0.033 0.000 0.811 116 E CB -0.371 29.347 29.700 0.030 0.000 0.746 116 E HN 0.809 nan 8.360 nan 0.000 0.466 117 A N 1.470 124.331 122.820 0.068 0.000 2.015 117 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 117 A C 1.585 179.277 177.584 0.179 0.000 1.163 117 A CA 1.122 53.229 52.037 0.117 0.000 0.646 117 A CB -0.040 19.012 19.000 0.087 0.000 0.806 117 A HN 0.105 nan 8.150 nan 0.000 0.448 118 N N -0.632 118.105 118.700 0.060 0.000 2.203 118 N HA 0.261 4.999 4.740 -0.003 0.000 0.207 118 N C 1.341 176.723 175.510 -0.213 0.000 1.130 118 N CA 0.729 53.722 53.050 -0.095 0.000 0.861 118 N CB 0.195 38.609 38.487 -0.122 0.000 1.005 118 N HN 0.399 nan 8.380 nan 0.000 0.507 119 A N 1.284 124.080 122.820 -0.039 0.000 1.978 119 A HA -0.135 4.182 4.320 -0.003 0.000 0.220 119 A C 1.921 179.486 177.584 -0.031 0.000 1.170 119 A CA 0.964 52.982 52.037 -0.031 0.000 0.636 119 A CB -0.939 18.083 19.000 0.036 0.000 0.810 119 A HN 0.636 nan 8.150 nan 0.000 0.448 120 W N 1.312 122.609 121.300 -0.005 0.000 2.364 120 W HA -0.134 4.525 4.660 -0.003 0.000 0.281 120 W C 0.854 177.369 176.519 -0.007 0.000 1.219 120 W CA 1.273 58.614 57.345 -0.007 0.000 1.220 120 W CB -0.504 28.952 29.460 -0.008 0.000 1.127 120 W HN 0.500 nan 8.180 nan 0.000 0.556 121 K N 1.442 121.277 120.400 -0.942 0.000 2.699 121 K HA 0.267 4.585 4.320 -0.003 0.000 0.210 121 K C 1.171 177.510 176.600 -0.435 0.000 1.076 121 K CA 0.556 56.321 56.287 -0.870 0.000 1.109 121 K CB -0.016 31.579 32.500 -1.509 0.000 0.862 121 K HN -0.017 nan 8.250 nan 0.000 0.470 122 S N -0.498 115.046 115.700 -0.262 0.000 2.501 122 S HA 0.014 4.482 4.470 -0.003 0.000 0.220 122 S C 0.397 174.941 174.600 -0.094 0.000 0.997 122 S CA -0.049 58.058 58.200 -0.154 0.000 0.919 122 S CB -0.040 63.100 63.200 -0.099 0.000 0.778 122 S HN 0.211 nan 8.310 nan 0.000 0.523 123 T N 2.558 117.063 114.554 -0.082 0.000 2.847 123 T HA 0.572 4.920 4.350 -0.003 0.000 0.291 123 T C -0.666 174.016 174.700 -0.031 0.000 0.998 123 T CA -0.566 61.510 62.100 -0.039 0.000 0.967 123 T CB 1.430 70.280 68.868 -0.030 0.000 0.954 123 T HN 0.185 nan 8.240 nan 0.000 0.441 124 L N 2.852 124.083 121.223 0.014 0.000 2.357 124 L HA 0.777 5.115 4.340 -0.003 0.000 0.273 124 L C -0.084 176.774 176.870 -0.020 0.000 1.080 124 L CA -0.934 53.928 54.840 0.037 0.000 0.803 124 L CB 1.476 43.631 42.059 0.159 0.000 1.174 124 L HN 0.334 nan 8.230 nan 0.000 0.443 125 V N 1.677 121.447 119.914 -0.239 0.000 2.656 125 V HA 0.967 5.085 4.120 -0.003 0.000 0.307 125 V C -0.172 175.315 176.094 -1.012 0.000 1.051 125 V CA 0.147 62.120 62.300 -0.545 0.000 0.893 125 V CB 1.681 33.315 31.823 -0.315 0.000 0.999 125 V HN 0.852 nan 8.190 nan 0.000 0.426 126 G N 4.147 111.843 108.800 -1.841 0.000 2.706 126 G HA2 0.715 4.672 3.960 -0.003 0.000 0.307 126 G HA3 0.715 4.672 3.960 -0.003 0.000 0.307 126 G C -1.604 172.529 174.900 -1.279 0.000 1.307 126 G CA -0.298 43.803 45.100 -1.664 0.000 0.790 126 G HN 1.453 nan 8.290 nan 0.000 0.503 127 H N -1.333 117.371 119.070 -0.610 0.000 2.947 127 H HA 0.728 5.282 4.556 -0.004 0.000 0.354 127 H C -1.985 173.473 175.328 0.217 0.000 1.085 127 H CA -0.962 54.991 56.048 -0.159 0.000 1.253 127 H CB 2.333 32.031 29.762 -0.106 0.000 1.757 127 H HN 0.260 nan 8.280 nan 0.000 0.523 128 D N 2.229 122.898 120.400 0.448 0.000 2.498 128 D HA 0.376 5.014 4.640 -0.003 0.000 0.247 128 D C -0.507 175.903 176.300 0.182 0.000 1.070 128 D CA -0.503 53.667 54.000 0.283 0.000 0.842 128 D CB 2.291 43.292 40.800 0.335 0.000 1.361 128 D HN 0.619 nan 8.370 nan 0.000 0.484 129 T N 1.843 116.409 114.554 0.021 0.000 2.779 129 T HA 0.481 4.829 4.350 -0.003 0.000 0.280 129 T C -0.453 174.235 174.700 -0.020 0.000 0.987 129 T CA -0.459 61.706 62.100 0.107 0.000 0.966 129 T CB 0.281 69.238 68.868 0.149 0.000 0.933 129 T HN 0.055 nan 8.240 nan 0.000 0.442 130 F N 2.350 122.467 119.950 0.278 0.000 2.443 130 F HA 0.622 5.148 4.527 -0.002 0.000 0.335 130 F C 1.155 177.273 175.800 0.530 0.000 1.104 130 F CA -0.743 57.484 58.000 0.378 0.000 1.013 130 F CB 1.771 40.969 39.000 0.329 0.000 1.136 130 F HN 0.528 nan 8.300 nan 0.000 0.470 131 T N -1.289 113.704 114.554 0.733 0.000 2.907 131 T HA 0.403 4.751 4.350 -0.003 0.000 0.290 131 T C 0.518 175.472 174.700 0.424 0.000 1.066 131 T CA -1.027 61.434 62.100 0.601 0.000 1.012 131 T CB 2.018 71.085 68.868 0.332 0.000 1.184 131 T HN 0.351 nan 8.240 nan 0.000 0.522 132 K N 0.221 120.646 120.400 0.042 0.000 2.366 132 K HA 0.167 4.485 4.320 -0.003 0.000 0.198 132 K C 1.164 177.824 176.600 0.099 0.000 1.044 132 K CA 0.525 56.687 56.287 -0.208 0.000 0.973 132 K CB -0.432 31.847 32.500 -0.368 0.000 0.767 132 K HN 0.662 nan 8.250 nan 0.000 0.475 133 V N -2.306 117.687 119.914 0.133 0.000 3.177 133 V HA 0.593 4.711 4.120 -0.003 0.000 0.319 133 V C 0.147 176.213 176.094 -0.045 0.000 1.125 133 V CA -1.065 61.254 62.300 0.031 0.000 1.029 133 V CB 1.830 33.650 31.823 -0.004 0.000 1.119 133 V HN 0.342 nan 8.190 nan 0.000 0.452 134 K N 0.000 120.249 120.400 -0.252 0.000 2.780 134 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 134 K CA 0.000 56.090 56.287 -0.329 0.000 0.838 134 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543