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 2dd5_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.229 177.300 -0.119 0.000 1.155 8 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 8 P CB 0.000 31.644 31.700 -0.094 0.000 0.726 9 V N -1.062 118.727 119.914 -0.209 0.000 2.384 9 V HA 0.804 4.924 4.120 -0.000 0.000 0.287 9 V C -1.107 174.855 176.094 -0.220 0.000 1.020 9 V CA -0.612 61.625 62.300 -0.105 0.000 0.850 9 V CB 1.232 33.027 31.823 -0.047 0.000 0.987 9 V HN 0.489 nan 8.190 nan 0.000 0.436 10 W N 2.649 123.952 121.300 0.005 0.000 2.335 10 W HA 0.467 5.127 4.660 -0.000 0.000 0.307 10 W C 0.336 176.866 176.519 0.017 0.000 1.117 10 W CA -0.331 57.019 57.345 0.008 0.000 1.228 10 W CB 0.974 30.437 29.460 0.005 0.000 1.240 10 W HN 0.655 nan 8.180 nan 0.000 0.468 11 D N 3.443 123.954 120.400 0.186 0.000 2.346 11 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 11 D C 0.817 177.229 176.300 0.186 0.000 1.252 11 D CA 0.275 54.363 54.000 0.147 0.000 0.895 11 D CB 0.734 41.598 40.800 0.106 0.000 1.097 11 D HN 0.464 nan 8.370 nan 0.000 0.489 12 R N 1.827 122.416 120.500 0.149 0.000 2.359 12 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 12 R C 1.312 177.679 176.300 0.111 0.000 0.913 12 R CA 0.281 56.456 56.100 0.127 0.000 1.075 12 R CB 0.324 30.680 30.300 0.092 0.000 1.087 12 R HN 0.412 nan 8.270 nan 0.000 0.515 13 T N -3.979 110.648 114.554 0.120 0.000 2.959 13 T HA -0.015 4.335 4.350 -0.000 0.000 0.254 13 T C 1.521 176.280 174.700 0.099 0.000 1.003 13 T CA -0.026 62.127 62.100 0.089 0.000 0.950 13 T CB -0.060 68.845 68.868 0.062 0.000 1.090 13 T HN 0.180 nan 8.240 nan 0.000 0.503 14 H N 1.737 120.849 119.070 0.071 0.000 2.265 14 H HA -0.208 4.348 4.556 -0.000 0.000 0.293 14 H C 2.202 177.575 175.328 0.075 0.000 1.089 14 H CA 2.616 58.707 56.048 0.071 0.000 1.244 14 H CB -0.762 29.058 29.762 0.096 0.000 1.355 14 H HN 0.562 nan 8.280 nan 0.000 0.485 15 H N -0.255 118.734 119.070 -0.135 0.000 2.352 15 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 15 H C 2.189 177.407 175.328 -0.184 0.000 1.097 15 H CA 2.043 57.978 56.048 -0.187 0.000 1.311 15 H CB -0.607 29.140 29.762 -0.024 0.000 1.377 15 H HN 0.475 nan 8.280 nan 0.000 0.504 16 A N 0.582 123.325 122.820 -0.129 0.000 1.930 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 16 A C 2.234 179.699 177.584 -0.199 0.000 1.175 16 A CA 1.681 53.621 52.037 -0.162 0.000 0.627 16 A CB -0.313 18.658 19.000 -0.049 0.000 0.815 16 A HN 0.488 nan 8.150 nan 0.000 0.443 17 K N -1.229 119.066 120.400 -0.175 0.000 2.211 17 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 17 K C 1.988 178.454 176.600 -0.223 0.000 1.050 17 K CA 1.482 57.677 56.287 -0.155 0.000 0.945 17 K CB -0.173 32.272 32.500 -0.092 0.000 0.732 17 K HN 0.631 nan 8.250 nan 0.000 0.451 18 M N -0.669 118.719 119.600 -0.353 0.000 2.394 18 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 18 M C 1.562 177.616 176.300 -0.410 0.000 1.098 18 M CA 1.128 56.195 55.300 -0.388 0.000 1.149 18 M CB 0.418 32.712 32.600 -0.510 0.000 1.369 18 M HN 0.085 nan 8.290 nan 0.000 0.450 19 A N -0.708 121.827 122.820 -0.475 0.000 2.382 19 A HA 0.256 4.576 4.320 -0.000 0.000 0.228 19 A C 0.680 178.096 177.584 -0.281 0.000 1.217 19 A CA -0.117 51.662 52.037 -0.430 0.000 0.923 19 A CB -0.270 18.377 19.000 -0.588 0.000 0.979 19 A HN 0.347 nan 8.150 nan 0.000 0.515 20 T N 0.832 115.248 114.554 -0.230 0.000 2.871 20 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 20 T C 1.458 176.084 174.700 -0.125 0.000 0.998 20 T CA 1.388 63.397 62.100 -0.151 0.000 1.162 20 T CB 0.423 69.221 68.868 -0.117 0.000 0.947 20 T HN 1.364 nan 8.240 nan 0.000 0.536 21 G N 2.854 111.593 108.800 -0.102 0.000 2.184 21 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 21 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 21 G C 0.750 175.595 174.900 -0.091 0.000 0.975 21 G CA 0.589 45.639 45.100 -0.083 0.000 0.642 21 G HN 0.711 nan 8.290 nan 0.000 0.536 22 I N -0.229 120.268 120.570 -0.122 0.000 3.673 22 I HA 0.516 4.686 4.170 -0.000 0.000 0.281 22 I C 1.514 177.550 176.117 -0.136 0.000 1.182 22 I CA 0.811 62.033 61.300 -0.130 0.000 1.391 22 I CB 0.480 38.379 38.000 -0.167 0.000 1.383 22 I HN 1.034 nan 8.210 nan 0.000 0.456 23 G N 1.511 110.210 108.800 -0.168 0.000 2.603 23 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 23 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 23 G C -1.674 173.111 174.900 -0.192 0.000 1.286 23 G CA -0.613 44.398 45.100 -0.150 0.000 0.871 23 G HN 0.206 nan 8.290 nan 0.000 0.568 24 D N 0.053 120.372 120.400 -0.135 0.000 2.649 24 D HA 0.632 5.272 4.640 -0.000 0.000 0.249 24 D C -0.917 175.302 176.300 -0.135 0.000 1.112 24 D CA -1.602 52.335 54.000 -0.105 0.000 0.850 24 D CB 2.025 42.845 40.800 0.034 0.000 1.399 24 D HN 0.217 nan 8.370 nan 0.000 0.503 25 P HA 0.050 nan 4.420 nan 0.000 0.255 25 P C 0.650 177.908 177.300 -0.070 0.000 1.301 25 P CA 0.174 63.225 63.100 -0.081 0.000 0.817 25 P CB 0.745 32.231 31.700 -0.357 0.000 1.259 26 Q N 0.383 120.105 119.800 -0.131 0.000 2.152 26 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 26 Q C 2.329 178.223 176.000 -0.176 0.000 0.985 26 Q CA 2.273 58.007 55.803 -0.114 0.000 0.863 26 Q CB -1.473 27.200 28.738 -0.108 0.000 0.904 26 Q HN 0.542 nan 8.270 nan 0.000 0.422 27 C N -1.340 117.757 119.300 -0.339 0.000 2.430 27 C HA -0.015 4.445 4.460 -0.000 0.000 0.288 27 C C 1.672 176.353 174.990 -0.515 0.000 1.448 27 C CA -0.183 58.544 59.018 -0.485 0.000 1.784 27 C CB -1.435 25.889 27.740 -0.694 0.000 1.776 27 C HN 0.271 nan 8.230 nan 0.000 0.547 28 F N 1.011 120.907 119.950 -0.090 0.000 2.727 28 F HA 0.318 4.845 4.527 0.000 0.000 0.302 28 F C 1.329 177.063 175.800 -0.110 0.000 1.097 28 F CA -0.526 57.424 58.000 -0.083 0.000 1.330 28 F CB -0.425 38.527 39.000 -0.080 0.000 1.084 28 F HN 0.111 nan 8.300 nan 0.000 0.578 29 K N 0.674 121.082 120.400 0.013 0.000 2.550 29 K HA 0.195 4.515 4.320 -0.000 0.000 0.280 29 K C 1.412 177.998 176.600 -0.024 0.000 0.987 29 K CA 1.183 57.450 56.287 -0.034 0.000 1.048 29 K CB 0.052 32.541 32.500 -0.018 0.000 0.879 29 K HN 0.445 nan 8.250 nan 0.000 0.491 30 G N 3.687 112.458 108.800 -0.047 0.000 2.212 30 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 30 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 30 G C 0.730 175.634 174.900 0.007 0.000 0.978 30 G CA 0.640 45.746 45.100 0.011 0.000 0.632 30 G HN 0.658 nan 8.290 nan 0.000 0.537 31 M N 0.294 119.885 119.600 -0.016 0.000 2.558 31 M HA 0.325 4.805 4.480 -0.000 0.000 0.255 31 M C 2.567 178.859 176.300 -0.013 0.000 1.113 31 M CA 1.279 56.589 55.300 0.016 0.000 1.097 31 M CB 0.176 32.822 32.600 0.076 0.000 1.426 31 M HN 0.451 nan 8.290 nan 0.000 0.488 32 A N 0.317 123.073 122.820 -0.106 0.000 2.195 32 A HA 0.471 4.791 4.320 -0.000 0.000 0.210 32 A C 1.383 179.028 177.584 0.101 0.000 1.165 32 A CA 0.752 52.736 52.037 -0.088 0.000 0.806 32 A CB -0.492 18.258 19.000 -0.418 0.000 0.847 32 A HN 0.532 nan 8.150 nan 0.000 0.482 33 G N -0.177 108.708 108.800 0.143 0.000 2.539 33 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 33 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 33 G C -0.213 174.917 174.900 0.383 0.000 1.233 33 G CA -0.047 45.179 45.100 0.210 0.000 0.936 33 G HN 0.390 nan 8.290 nan 0.000 0.571 34 K N 1.545 122.096 120.400 0.250 0.000 2.339 34 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 34 K C 1.139 177.829 176.600 0.151 0.000 1.050 34 K CA 0.561 56.957 56.287 0.181 0.000 0.956 34 K CB 0.638 33.178 32.500 0.066 0.000 0.990 34 K HN 1.093 nan 8.250 nan 0.000 0.475 35 S N 2.404 118.035 115.700 -0.115 0.000 2.562 35 S HA 0.065 4.535 4.470 -0.000 0.000 0.281 35 S C 1.064 175.590 174.600 -0.124 0.000 1.333 35 S CA -0.249 57.763 58.200 -0.314 0.000 1.052 35 S CB 1.235 63.883 63.200 -0.919 0.000 0.884 35 S HN 0.647 nan 8.310 nan 0.000 0.506 36 K N 1.213 121.569 120.400 -0.073 0.000 2.296 36 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 36 K C -0.734 175.408 176.600 -0.763 0.000 1.048 36 K CA 0.597 56.628 56.287 -0.427 0.000 0.966 36 K CB 0.030 32.195 32.500 -0.558 0.000 0.754 36 K HN 0.673 nan 8.250 nan 0.000 0.466 37 F N -0.469 119.461 119.950 -0.034 0.000 2.620 37 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 37 F C -0.534 175.240 175.800 -0.043 0.000 1.069 37 F CA -1.129 56.786 58.000 -0.143 0.000 0.953 37 F CB 1.701 40.434 39.000 -0.444 0.000 1.322 37 F HN -0.170 nan 8.300 nan 0.000 0.479 38 N N -1.137 117.641 118.700 0.130 0.000 2.405 38 N HA 0.586 5.326 4.740 -0.000 0.000 0.285 38 N C -1.662 173.876 175.510 0.046 0.000 1.262 38 N CA -0.952 52.133 53.050 0.059 0.000 0.773 38 N CB 1.852 40.338 38.487 -0.002 0.000 1.490 38 N HN 0.211 nan 8.380 nan 0.000 0.486 39 V N 1.037 120.968 119.914 0.028 0.000 2.644 39 V HA 0.204 4.324 4.120 -0.000 0.000 0.305 39 V C 1.451 177.539 176.094 -0.011 0.000 1.053 39 V CA 1.925 64.232 62.300 0.011 0.000 1.186 39 V CB 0.043 31.868 31.823 0.004 0.000 0.895 39 V HN 1.060 nan 8.190 nan 0.000 0.490 40 G N 3.713 112.494 108.800 -0.030 0.000 2.254 40 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 40 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 40 G C -0.003 174.865 174.900 -0.053 0.000 1.003 40 G CA 0.013 45.090 45.100 -0.039 0.000 0.622 40 G HN 0.662 nan 8.290 nan 0.000 0.507 41 D N 1.237 121.605 120.400 -0.054 0.000 2.399 41 D HA 0.411 5.051 4.640 -0.000 0.000 0.241 41 D C 0.796 177.015 176.300 -0.135 0.000 1.133 41 D CA 0.195 54.156 54.000 -0.065 0.000 0.890 41 D CB 0.483 41.272 40.800 -0.018 0.000 1.201 41 D HN 0.162 nan 8.370 nan 0.000 0.432 42 R N 1.051 121.478 120.500 -0.122 0.000 2.265 42 R HA 0.418 4.758 4.340 -0.000 0.000 0.319 42 R C -0.449 175.727 176.300 -0.205 0.000 1.006 42 R CA -0.688 55.322 56.100 -0.151 0.000 0.880 42 R CB 1.065 31.307 30.300 -0.096 0.000 1.077 42 R HN 0.283 nan 8.270 nan 0.000 0.454 43 V N 0.030 119.777 119.914 -0.277 0.000 2.876 43 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 43 V C -0.174 175.796 176.094 -0.207 0.000 1.085 43 V CA -1.263 60.833 62.300 -0.340 0.000 0.945 43 V CB 2.576 34.023 31.823 -0.626 0.000 1.017 43 V HN 0.691 nan 8.190 nan 0.000 0.428 44 R N 2.909 123.318 120.500 -0.153 0.000 2.532 44 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 44 R C -1.007 175.264 176.300 -0.050 0.000 0.968 44 R CA -0.916 55.148 56.100 -0.061 0.000 0.916 44 R CB 1.470 31.743 30.300 -0.044 0.000 1.124 44 R HN 0.775 nan 8.270 nan 0.000 0.463 45 I N 4.424 124.999 120.570 0.008 0.000 2.352 45 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 45 I C 0.366 176.499 176.117 0.028 0.000 1.036 45 I CA -0.249 61.065 61.300 0.024 0.000 1.336 45 I CB 0.905 38.914 38.000 0.016 0.000 1.407 45 I HN 0.518 nan 8.210 nan 0.000 0.497 46 K N 3.921 124.360 120.400 0.065 0.000 2.326 46 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 46 K C 0.018 176.669 176.600 0.085 0.000 1.018 46 K CA -0.265 56.050 56.287 0.046 0.000 0.962 46 K CB 0.694 33.199 32.500 0.009 0.000 0.953 46 K HN 0.364 nan 8.250 nan 0.000 0.475 47 D N 3.932 124.352 120.400 0.033 0.000 2.741 47 D HA 0.099 4.739 4.640 -0.000 0.000 0.233 47 D C -0.330 175.987 176.300 0.028 0.000 1.160 47 D CA -0.186 53.834 54.000 0.034 0.000 1.003 47 D CB -0.327 40.473 40.800 -0.000 0.000 1.064 47 D HN 0.296 nan 8.370 nan 0.000 0.503 48 L N 1.411 122.665 121.223 0.051 0.000 2.467 48 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 48 L C -1.587 175.291 176.870 0.013 0.000 1.205 48 L CA -1.758 53.067 54.840 -0.026 0.000 0.828 48 L CB -0.087 41.855 42.059 -0.196 0.000 1.101 48 L HN 0.124 nan 8.230 nan 0.000 0.479 49 P HA -0.013 nan 4.420 nan 0.000 0.265 49 P C -0.610 176.688 177.300 -0.004 0.000 1.193 49 P CA 0.179 63.261 63.100 -0.032 0.000 0.765 49 P CB 0.463 32.124 31.700 -0.064 0.000 0.823 50 D N 1.459 121.854 120.400 -0.009 0.000 2.369 50 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 50 D C 0.549 176.848 176.300 -0.002 0.000 1.077 50 D CA -0.074 53.937 54.000 0.018 0.000 0.842 50 D CB -0.163 40.645 40.800 0.014 0.000 0.947 50 D HN 0.185 nan 8.370 nan 0.000 0.509 51 L N 0.977 122.131 121.223 -0.116 0.000 2.747 51 L HA -0.174 4.166 4.340 -0.000 0.000 0.286 51 L C 0.676 177.430 176.870 -0.193 0.000 1.216 51 L CA 1.056 55.701 54.840 -0.326 0.000 0.930 51 L CB -0.749 40.943 42.059 -0.611 0.000 1.216 51 L HN 0.231 nan 8.230 nan 0.000 0.486 52 F N 0.893 120.932 119.950 0.148 0.000 2.568 52 F HA -0.403 4.124 4.527 -0.000 0.000 0.650 52 F C 0.193 176.245 175.800 0.419 0.000 0.492 52 F CA 1.432 59.578 58.000 0.244 0.000 0.801 52 F CB -1.198 37.924 39.000 0.203 0.000 1.661 52 F HN 0.552 nan 8.300 nan 0.000 0.261 53 Y N -0.243 120.276 120.300 0.364 0.000 2.583 53 Y HA 0.521 5.071 4.550 -0.000 0.000 0.330 53 Y C -0.558 175.477 175.900 0.224 0.000 1.185 53 Y CA -0.378 57.901 58.100 0.299 0.000 1.107 53 Y CB 1.956 40.664 38.460 0.414 0.000 1.344 53 Y HN 0.046 nan 8.280 nan 0.000 0.463 54 T N 4.207 118.480 114.554 -0.468 0.000 3.003 54 T HA 0.435 4.785 4.350 -0.000 0.000 0.354 54 T C -0.955 173.426 174.700 -0.532 0.000 1.651 54 T CA -0.640 61.261 62.100 -0.333 0.000 1.103 54 T CB 1.079 69.903 68.868 -0.074 0.000 1.450 54 T HN 0.774 nan 8.240 nan 0.000 0.484 55 R N 1.557 121.841 120.500 -0.360 0.000 2.577 55 R HA 0.235 4.575 4.340 -0.000 0.000 0.344 55 R C -0.292 175.849 176.300 -0.264 0.000 1.037 55 R CA -0.216 55.722 56.100 -0.269 0.000 1.102 55 R CB 0.875 31.100 30.300 -0.125 0.000 1.313 55 R HN 0.476 nan 8.270 nan 0.000 0.561 56 T N 2.228 116.542 114.554 -0.399 0.000 2.929 56 T HA 0.275 4.625 4.350 -0.000 0.000 0.331 56 T C 0.024 174.474 174.700 -0.417 0.000 1.120 56 T CA -0.582 61.193 62.100 -0.543 0.000 0.973 56 T CB 0.586 68.767 68.868 -1.144 0.000 1.036 56 T HN -0.074 nan 8.240 nan 0.000 0.502 57 M N 2.062 121.415 119.600 -0.412 0.000 2.235 57 M HA 0.024 4.504 4.480 -0.000 0.000 0.336 57 M C 1.972 178.023 176.300 -0.415 0.000 1.146 57 M CA 0.580 55.623 55.300 -0.429 0.000 1.018 57 M CB -0.259 31.909 32.600 -0.719 0.000 1.694 57 M HN 0.425 nan 8.290 nan 0.000 0.451 58 T N 1.677 116.107 114.554 -0.207 0.000 2.759 58 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 58 T C 1.353 175.977 174.700 -0.127 0.000 1.042 58 T CA 2.054 64.082 62.100 -0.119 0.000 1.140 58 T CB -0.573 68.288 68.868 -0.011 0.000 0.864 58 T HN 0.767 nan 8.240 nan 0.000 0.455 59 Y N 2.245 122.489 120.300 -0.094 0.000 2.569 59 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 59 Y C 2.214 177.872 175.900 -0.403 0.000 1.144 59 Y CA 0.997 58.987 58.100 -0.183 0.000 1.321 59 Y CB -1.421 37.033 38.460 -0.010 0.000 0.982 59 Y HN 0.252 nan 8.280 nan 0.000 0.558 60 T N -2.912 111.293 114.554 -0.583 0.000 3.037 60 T HA 0.218 4.568 4.350 -0.000 0.000 0.251 60 T C 0.740 175.199 174.700 -0.401 0.000 1.079 60 T CA -0.509 61.194 62.100 -0.661 0.000 1.067 60 T CB -0.105 68.317 68.868 -0.743 0.000 0.948 60 T HN 0.013 nan 8.240 nan 0.000 0.496 61 R N 1.784 122.122 120.500 -0.269 0.000 2.502 61 R HA 0.369 4.709 4.340 -0.000 0.000 0.292 61 R C 1.691 177.917 176.300 -0.123 0.000 0.998 61 R CA 0.709 56.720 56.100 -0.149 0.000 1.056 61 R CB -0.877 29.365 30.300 -0.096 0.000 0.939 61 R HN 0.603 nan 8.270 nan 0.000 0.411 62 G N 0.641 109.395 108.800 -0.077 0.000 2.205 62 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 62 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 62 G C 0.340 175.202 174.900 -0.063 0.000 0.980 62 G CA 0.359 45.424 45.100 -0.060 0.000 0.632 62 G HN 0.914 nan 8.290 nan 0.000 0.533 63 A N -0.322 122.440 122.820 -0.096 0.000 2.304 63 A HA 0.773 5.093 4.320 -0.000 0.000 0.271 63 A C 0.454 178.103 177.584 0.109 0.000 1.091 63 A CA 0.918 52.918 52.037 -0.062 0.000 0.812 63 A CB 0.756 19.596 19.000 -0.266 0.000 1.056 63 A HN 0.691 nan 8.150 nan 0.000 0.489 64 T N 0.449 115.084 114.554 0.135 0.000 2.823 64 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 64 T C 0.343 175.105 174.700 0.102 0.000 0.998 64 T CA 0.260 62.416 62.100 0.092 0.000 0.994 64 T CB 1.641 70.511 68.868 0.002 0.000 0.960 64 T HN 1.158 nan 8.240 nan 0.000 0.448 65 G N 1.002 109.706 108.800 -0.160 0.000 2.866 65 G HA2 0.662 4.622 3.960 -0.000 0.000 0.289 65 G HA3 0.662 4.622 3.960 -0.000 0.000 0.289 65 G C -1.221 173.449 174.900 -0.384 0.000 1.396 65 G CA -0.632 44.177 45.100 -0.486 0.000 0.848 65 G HN 0.605 nan 8.290 nan 0.000 0.515 66 T N 0.930 115.256 114.554 -0.379 0.000 2.807 66 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 66 T C 0.187 174.738 174.700 -0.248 0.000 0.993 66 T CA -0.133 61.815 62.100 -0.253 0.000 0.970 66 T CB 1.227 69.998 68.868 -0.163 0.000 0.950 66 T HN 0.346 nan 8.240 nan 0.000 0.441 67 I N 3.682 124.128 120.570 -0.207 0.000 2.517 67 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 67 I C 1.410 177.487 176.117 -0.068 0.000 1.106 67 I CA -0.007 61.211 61.300 -0.137 0.000 1.402 67 I CB 0.959 38.885 38.000 -0.122 0.000 1.399 67 I HN 0.533 nan 8.210 nan 0.000 0.535 68 V N 3.071 122.962 119.914 -0.039 0.000 3.605 68 V HA 0.408 4.528 4.120 -0.000 0.000 0.284 68 V C 0.485 176.587 176.094 0.014 0.000 1.386 68 V CA -0.062 62.227 62.300 -0.018 0.000 1.053 68 V CB -0.113 31.696 31.823 -0.024 0.000 0.857 68 V HN 0.887 nan 8.190 nan 0.000 0.436 69 R N -0.152 120.373 120.500 0.041 0.000 2.725 69 R HA 0.458 4.798 4.340 -0.000 0.000 0.254 69 R C -2.427 173.912 176.300 0.065 0.000 1.076 69 R CA -0.760 55.368 56.100 0.048 0.000 0.940 69 R CB 1.598 31.922 30.300 0.040 0.000 1.260 69 R HN 0.197 nan 8.270 nan 0.000 0.466 70 L N 5.164 126.401 121.223 0.023 0.000 2.288 70 L HA 0.208 4.548 4.340 -0.000 0.000 0.283 70 L C 1.426 178.320 176.870 0.041 0.000 1.072 70 L CA 0.023 54.831 54.840 -0.053 0.000 0.862 70 L CB 1.431 43.362 42.059 -0.212 0.000 1.245 70 L HN 0.660 nan 8.230 nan 0.000 0.432 71 V N 2.407 122.291 119.914 -0.050 0.000 2.358 71 V HA 0.016 4.136 4.120 -0.000 0.000 0.246 71 V C 0.295 176.415 176.094 0.043 0.000 1.047 71 V CA 1.211 63.470 62.300 -0.069 0.000 1.035 71 V CB -1.046 30.620 31.823 -0.262 0.000 0.658 71 V HN 0.702 nan 8.190 nan 0.000 0.452 72 Y N -2.314 118.095 120.300 0.181 0.000 3.035 72 Y HA 0.712 5.262 4.550 -0.000 0.000 0.388 72 Y C -1.030 174.788 175.900 -0.137 0.000 1.268 72 Y CA -2.096 56.022 58.100 0.030 0.000 1.128 72 Y CB 0.246 38.676 38.460 -0.049 0.000 1.820 72 Y HN 0.092 nan 8.280 nan 0.000 0.432 73 E N 0.796 120.970 120.200 -0.043 0.000 2.195 73 E HA 0.700 5.050 4.350 -0.000 0.000 0.271 73 E C -1.246 175.364 176.600 0.016 0.000 0.923 73 E CA -0.997 55.250 56.400 -0.255 0.000 0.790 73 E CB 2.146 31.487 29.700 -0.599 0.000 1.155 73 E HN 0.712 nan 8.360 nan 0.000 0.402 74 S N 2.240 117.929 115.700 -0.018 0.000 2.597 74 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 74 S C -2.927 171.592 174.600 -0.134 0.000 1.132 74 S CA -1.276 56.751 58.200 -0.287 0.000 0.835 74 S CB 1.368 64.328 63.200 -0.399 0.000 1.092 74 S HN 0.224 nan 8.310 nan 0.000 0.457 75 P HA 0.375 nan 4.420 nan 0.000 0.274 75 P C -0.555 176.844 177.300 0.166 0.000 1.237 75 P CA -0.214 62.815 63.100 -0.117 0.000 0.793 75 P CB 0.334 31.901 31.700 -0.222 0.000 0.977 76 A N 1.995 124.958 122.820 0.238 0.000 2.425 76 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 76 A C 1.735 179.508 177.584 0.315 0.000 1.077 76 A CA 0.367 52.606 52.037 0.337 0.000 0.781 76 A CB -0.473 18.646 19.000 0.199 0.000 1.020 76 A HN 0.586 nan 8.150 nan 0.000 0.494 77 A N 1.048 124.093 122.820 0.375 0.000 1.972 77 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 77 A C 1.653 179.503 177.584 0.444 0.000 1.169 77 A CA 2.004 54.257 52.037 0.360 0.000 0.635 77 A CB -0.552 18.664 19.000 0.359 0.000 0.810 77 A HN 0.867 nan 8.150 nan 0.000 0.446 78 E N 0.427 120.873 120.200 0.410 0.000 2.209 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 78 E C 1.210 178.078 176.600 0.447 0.000 0.993 78 E CA 1.459 58.148 56.400 0.480 0.000 0.819 78 E CB -0.080 29.812 29.700 0.321 0.000 0.745 78 E HN 0.625 nan 8.360 nan 0.000 0.477 79 D N -0.626 119.963 120.400 0.315 0.000 2.369 79 D HA -0.043 4.597 4.640 -0.000 0.000 0.231 79 D C 1.710 178.151 176.300 0.235 0.000 0.967 79 D CA 0.362 54.517 54.000 0.258 0.000 0.905 79 D CB -0.134 40.763 40.800 0.161 0.000 1.044 79 D HN 0.166 nan 8.370 nan 0.000 0.487 80 E N 1.079 121.386 120.200 0.179 0.000 2.118 80 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 80 E C 1.834 178.467 176.600 0.054 0.000 0.992 80 E CA 1.000 57.467 56.400 0.112 0.000 0.804 80 E CB 0.064 29.814 29.700 0.084 0.000 0.741 80 E HN 0.119 nan 8.360 nan 0.000 0.458 81 A N -0.441 122.393 122.820 0.023 0.000 2.178 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 81 A C 1.104 178.361 177.584 -0.545 0.000 1.157 81 A CA 0.801 52.648 52.037 -0.317 0.000 0.689 81 A CB -0.259 18.364 19.000 -0.628 0.000 0.787 81 A HN 0.318 nan 8.150 nan 0.000 0.465 82 F N -1.400 118.553 119.950 0.003 0.000 2.698 82 F HA 0.407 4.934 4.527 0.000 0.000 0.304 82 F C 1.544 177.393 175.800 0.080 0.000 1.108 82 F CA 0.280 58.298 58.000 0.029 0.000 1.263 82 F CB 0.504 39.533 39.000 0.049 0.000 1.013 82 F HN 0.269 nan 8.300 nan 0.000 0.532 83 G N 0.897 109.801 108.800 0.173 0.000 2.148 83 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 83 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 83 G C -0.205 174.791 174.900 0.159 0.000 0.981 83 G CA -0.173 45.035 45.100 0.180 0.000 0.670 83 G HN 0.473 nan 8.290 nan 0.000 0.528 84 N N 0.470 119.268 118.700 0.163 0.000 2.527 84 N HA 0.501 5.241 4.740 -0.000 0.000 0.236 84 N C 0.415 175.990 175.510 0.109 0.000 0.999 84 N CA -0.407 52.718 53.050 0.124 0.000 0.935 84 N CB 1.025 39.589 38.487 0.128 0.000 1.132 84 N HN 0.379 nan 8.380 nan 0.000 0.511 85 E N 1.079 121.344 120.200 0.108 0.000 2.603 85 E HA -0.007 4.343 4.350 -0.000 0.000 0.211 85 E C 0.319 176.980 176.600 0.101 0.000 0.995 85 E CA 0.074 56.538 56.400 0.107 0.000 0.990 85 E CB 0.474 30.310 29.700 0.227 0.000 1.036 85 E HN 0.488 nan 8.360 nan 0.000 0.475 86 E N 0.824 121.072 120.200 0.079 0.000 2.110 86 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 86 E C 0.294 176.929 176.600 0.058 0.000 0.988 86 E CA 0.872 57.313 56.400 0.069 0.000 0.804 86 E CB 0.015 29.742 29.700 0.046 0.000 0.745 86 E HN 0.082 nan 8.360 nan 0.000 0.458 87 N N 0.384 119.108 118.700 0.041 0.000 2.400 87 N HA 0.301 5.041 4.740 -0.000 0.000 0.288 87 N C -1.085 174.425 175.510 0.000 0.000 1.024 87 N CA -0.374 52.694 53.050 0.030 0.000 0.894 87 N CB 2.326 40.834 38.487 0.035 0.000 1.173 87 N HN -0.165 nan 8.380 nan 0.000 0.487 88 V N 1.502 121.414 119.914 -0.003 0.000 2.680 88 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 88 V C -0.004 176.087 176.094 -0.006 0.000 1.052 88 V CA -0.708 61.566 62.300 -0.044 0.000 0.908 88 V CB 2.001 33.789 31.823 -0.058 0.000 1.001 88 V HN 0.753 nan 8.190 nan 0.000 0.431 89 E N 2.059 122.281 120.200 0.037 0.000 2.433 89 E HA 0.468 4.818 4.350 -0.000 0.000 0.273 89 E C -1.690 174.963 176.600 0.088 0.000 0.950 89 E CA -1.092 55.350 56.400 0.070 0.000 0.796 89 E CB 1.539 31.306 29.700 0.112 0.000 1.330 89 E HN 0.451 nan 8.360 nan 0.000 0.455 90 W N 0.590 121.950 121.300 0.100 0.000 2.218 90 W HA 0.354 5.014 4.660 -0.000 0.000 0.326 90 W C -0.532 175.912 176.519 -0.126 0.000 1.276 90 W CA -0.099 57.221 57.345 -0.043 0.000 1.210 90 W CB 0.536 29.835 29.460 -0.269 0.000 1.143 90 W HN 0.328 nan 8.180 nan 0.000 0.563 91 F N 2.124 121.952 119.950 -0.205 0.000 2.480 91 F HA 0.432 4.959 4.527 0.000 0.000 0.329 91 F C -0.577 174.964 175.800 -0.431 0.000 1.091 91 F CA -1.415 56.430 58.000 -0.258 0.000 0.972 91 F CB 0.895 39.615 39.000 -0.467 0.000 1.150 91 F HN 0.119 nan 8.300 nan 0.000 0.467 92 Y N 0.212 120.554 120.300 0.070 0.000 2.446 92 Y HA 0.440 4.990 4.550 0.000 0.000 0.345 92 Y C 0.028 175.919 175.900 -0.016 0.000 0.984 92 Y CA -1.050 57.059 58.100 0.015 0.000 1.058 92 Y CB 2.150 40.597 38.460 -0.021 0.000 1.220 92 Y HN 0.407 nan 8.280 nan 0.000 0.455 93 S N 3.434 119.207 115.700 0.122 0.000 2.438 93 S HA 0.648 5.118 4.470 -0.000 0.000 0.293 93 S C -0.780 173.820 174.600 -0.001 0.000 1.141 93 S CA -0.371 57.866 58.200 0.061 0.000 1.080 93 S CB -0.247 62.982 63.200 0.049 0.000 0.978 93 S HN 0.512 nan 8.310 nan 0.000 0.479 94 I N 4.507 125.035 120.570 -0.069 0.000 2.509 94 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 94 I C -0.773 175.140 176.117 -0.341 0.000 1.020 94 I CA -0.980 60.157 61.300 -0.271 0.000 1.088 94 I CB 2.204 39.946 38.000 -0.430 0.000 1.267 94 I HN 0.253 nan 8.210 nan 0.000 0.430 95 V N 6.137 125.817 119.914 -0.391 0.000 2.398 95 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 95 V C -0.608 175.244 176.094 -0.404 0.000 1.026 95 V CA -0.423 61.719 62.300 -0.262 0.000 0.868 95 V CB 1.295 33.045 31.823 -0.123 0.000 0.982 95 V HN 0.365 nan 8.190 nan 0.000 0.443 96 F N 2.341 122.266 119.950 -0.042 0.000 2.492 96 F HA 0.762 5.289 4.527 -0.000 0.000 0.327 96 F C 0.596 176.347 175.800 -0.080 0.000 1.079 96 F CA -0.751 57.206 58.000 -0.073 0.000 0.967 96 F CB 1.645 40.592 39.000 -0.089 0.000 1.169 96 F HN 0.522 nan 8.300 nan 0.000 0.472 97 A N 2.280 125.159 122.820 0.099 0.000 2.366 97 A HA 0.266 4.586 4.320 -0.000 0.000 0.272 97 A C 1.053 178.593 177.584 -0.073 0.000 1.135 97 A CA -0.497 51.546 52.037 0.011 0.000 0.804 97 A CB 0.618 19.622 19.000 0.008 0.000 1.064 97 A HN 0.831 nan 8.150 nan 0.000 0.499 98 Q N 1.860 121.551 119.800 -0.180 0.000 2.152 98 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 98 Q C 1.809 177.603 176.000 -0.343 0.000 0.985 98 Q CA 2.273 57.831 55.803 -0.410 0.000 0.863 98 Q CB -0.254 27.875 28.738 -1.015 0.000 0.904 98 Q HN 0.995 nan 8.270 nan 0.000 0.422 99 K N 0.016 120.327 120.400 -0.149 0.000 2.362 99 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 99 K C 0.845 177.425 176.600 -0.034 0.000 1.046 99 K CA 1.347 57.655 56.287 0.035 0.000 0.952 99 K CB 0.099 32.667 32.500 0.113 0.000 0.753 99 K HN -0.017 nan 8.250 nan 0.000 0.466 100 D N 0.843 121.180 120.400 -0.105 0.000 2.348 100 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 100 D C 1.772 177.913 176.300 -0.265 0.000 0.998 100 D CA 0.590 54.519 54.000 -0.119 0.000 0.873 100 D CB 0.276 41.044 40.800 -0.054 0.000 0.925 100 D HN 0.266 nan 8.370 nan 0.000 0.524 101 L N -1.550 119.377 121.223 -0.493 0.000 2.286 101 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 101 L C 0.175 176.490 176.870 -0.925 0.000 1.068 101 L CA 0.256 54.522 54.840 -0.956 0.000 0.811 101 L CB 0.127 41.238 42.059 -1.581 0.000 0.989 101 L HN -0.061 nan 8.230 nan 0.000 0.467 102 W N -0.090 121.191 121.300 -0.032 0.000 2.362 102 W HA 0.375 5.035 4.660 -0.000 0.000 0.316 102 W C -1.943 174.625 176.519 0.082 0.000 1.024 102 W CA -1.771 55.594 57.345 0.034 0.000 1.270 102 W CB 0.264 29.777 29.460 0.088 0.000 1.273 102 W HN -0.263 nan 8.180 nan 0.000 0.424 103 P HA -0.292 nan 4.420 nan 0.000 0.217 103 P C 1.550 178.956 177.300 0.178 0.000 1.148 103 P CA 1.838 65.032 63.100 0.157 0.000 0.828 103 P CB 0.315 32.084 31.700 0.114 0.000 0.783 104 E N -1.324 119.005 120.200 0.214 0.000 2.489 104 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 104 E C 0.098 176.809 176.600 0.186 0.000 1.057 104 E CA -0.218 56.277 56.400 0.159 0.000 0.866 104 E CB -0.962 28.802 29.700 0.107 0.000 0.916 104 E HN 0.244 nan 8.360 nan 0.000 0.500 105 Y N 2.538 122.938 120.300 0.167 0.000 2.810 105 Y HA -0.067 4.483 4.550 -0.000 0.000 0.332 105 Y C 0.711 176.696 175.900 0.141 0.000 1.243 105 Y CA 0.433 58.642 58.100 0.181 0.000 1.537 105 Y CB 0.580 39.182 38.460 0.238 0.000 1.265 105 Y HN -0.076 nan 8.280 nan 0.000 0.572 106 S N 3.658 119.294 115.700 -0.106 0.000 2.549 106 S HA 0.019 4.489 4.470 -0.000 0.000 0.279 106 S C 0.878 175.481 174.600 0.005 0.000 1.321 106 S CA -0.781 57.384 58.200 -0.058 0.000 1.054 106 S CB 0.395 63.507 63.200 -0.147 0.000 0.899 106 S HN 0.746 nan 8.310 nan 0.000 0.497 107 D N 3.583 123.976 120.400 -0.012 0.000 2.263 107 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 107 D C 1.674 177.927 176.300 -0.079 0.000 0.971 107 D CA 1.165 55.167 54.000 0.004 0.000 0.867 107 D CB -0.343 40.452 40.800 -0.009 0.000 0.929 107 D HN 0.623 nan 8.370 nan 0.000 0.492 108 T N 0.225 114.622 114.554 -0.261 0.000 2.803 108 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 108 T C 0.702 175.116 174.700 -0.476 0.000 1.052 108 T CA 0.736 62.550 62.100 -0.476 0.000 1.136 108 T CB -0.133 68.234 68.868 -0.835 0.000 0.864 108 T HN 0.103 nan 8.240 nan 0.000 0.467 109 F N 0.441 120.413 119.950 0.036 0.000 2.848 109 F HA 0.609 5.136 4.527 -0.000 0.000 0.321 109 F C 1.265 177.195 175.800 0.216 0.000 1.281 109 F CA -1.553 56.512 58.000 0.108 0.000 1.209 109 F CB -0.518 38.532 39.000 0.084 0.000 1.152 109 F HN 0.006 nan 8.300 nan 0.000 0.521 110 A N -0.105 122.858 122.820 0.238 0.000 2.172 110 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 110 A C 1.690 179.377 177.584 0.171 0.000 1.154 110 A CA 1.377 53.532 52.037 0.197 0.000 0.701 110 A CB -0.647 18.416 19.000 0.106 0.000 0.789 110 A HN 0.606 nan 8.150 nan 0.000 0.465 111 N N -0.161 118.647 118.700 0.181 0.000 2.280 111 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 111 N C -0.803 174.783 175.510 0.126 0.000 1.109 111 N CA -0.294 52.833 53.050 0.128 0.000 0.855 111 N CB 0.254 38.806 38.487 0.108 0.000 0.974 111 N HN 0.296 nan 8.380 nan 0.000 0.482 112 D N 1.358 121.868 120.400 0.184 0.000 2.414 112 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 112 D C 0.711 177.029 176.300 0.030 0.000 1.129 112 D CA 0.721 54.799 54.000 0.131 0.000 0.885 112 D CB 1.043 41.986 40.800 0.238 0.000 1.198 112 D HN 0.166 nan 8.370 nan 0.000 0.437 113 T N -1.424 113.148 114.554 0.030 0.000 2.838 113 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 113 T C -0.786 173.951 174.700 0.062 0.000 1.113 113 T CA -1.047 61.071 62.100 0.030 0.000 1.008 113 T CB 1.202 70.094 68.868 0.040 0.000 1.259 113 T HN 0.280 nan 8.240 nan 0.000 0.520 114 L N 0.211 121.503 121.223 0.116 0.000 2.438 114 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 114 L C -0.996 176.007 176.870 0.222 0.000 0.972 114 L CA -0.499 54.444 54.840 0.173 0.000 0.831 114 L CB 1.920 44.104 42.059 0.208 0.000 1.273 114 L HN 0.971 nan 8.230 nan 0.000 0.405 115 E N 3.018 123.321 120.200 0.170 0.000 2.199 115 E HA 0.605 4.955 4.350 -0.000 0.000 0.269 115 E C -1.438 175.264 176.600 0.169 0.000 0.899 115 E CA -0.308 56.175 56.400 0.137 0.000 0.772 115 E CB 2.069 31.814 29.700 0.076 0.000 1.155 115 E HN 0.633 nan 8.360 nan 0.000 0.408 116 T N 2.331 116.987 114.554 0.170 0.000 2.769 116 T HA 0.263 4.613 4.350 -0.000 0.000 0.306 116 T C -1.681 173.097 174.700 0.129 0.000 1.400 116 T CA -0.671 61.527 62.100 0.163 0.000 1.007 116 T CB 1.352 70.335 68.868 0.192 0.000 1.392 116 T HN 0.481 nan 8.240 nan 0.000 0.500 117 E N 1.447 121.725 120.200 0.130 0.000 2.191 117 E HA 0.664 5.014 4.350 -0.000 0.000 0.274 117 E C -0.800 175.869 176.600 0.114 0.000 0.948 117 E CA -0.708 55.779 56.400 0.145 0.000 0.802 117 E CB 1.993 31.822 29.700 0.215 0.000 1.137 117 E HN 0.419 nan 8.360 nan 0.000 0.397 118 I N 3.342 123.959 120.570 0.078 0.000 2.569 118 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 118 I C -2.431 173.612 176.117 -0.122 0.000 1.088 118 I CA -2.507 58.767 61.300 -0.043 0.000 1.047 118 I CB 2.569 40.541 38.000 -0.048 0.000 1.237 118 I HN 0.270 nan 8.210 nan 0.000 0.421 119 P HA 0.076 nan 4.420 nan 0.000 0.274 119 P C 0.358 177.653 177.300 -0.008 0.000 1.231 119 P CA -0.046 62.677 63.100 -0.629 0.000 0.790 119 P CB 1.220 32.429 31.700 -0.817 0.000 0.951 120 E N 2.510 122.805 120.200 0.158 0.000 2.147 120 E HA -0.272 4.077 4.350 -0.000 0.000 0.199 120 E C 1.952 178.668 176.600 0.195 0.000 1.005 120 E CA 1.566 58.178 56.400 0.354 0.000 0.810 120 E CB -0.090 29.904 29.700 0.490 0.000 0.736 120 E HN 0.419 nan 8.360 nan 0.000 0.460 121 R N -0.779 119.770 120.500 0.081 0.000 2.211 121 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 121 R C 1.353 177.572 176.300 -0.136 0.000 1.144 121 R CA 1.787 57.859 56.100 -0.047 0.000 0.992 121 R CB -0.627 29.577 30.300 -0.160 0.000 0.869 121 R HN 0.289 nan 8.270 nan 0.000 0.462 122 Y N 1.020 121.302 120.300 -0.029 0.000 2.482 122 Y HA 0.299 4.849 4.550 -0.000 0.000 0.270 122 Y C 0.590 176.444 175.900 -0.076 0.000 1.152 122 Y CA -0.204 57.864 58.100 -0.053 0.000 1.292 122 Y CB 0.467 38.882 38.460 -0.074 0.000 1.070 122 Y HN -0.070 nan 8.280 nan 0.000 0.528 123 L N 1.488 122.731 121.223 0.033 0.000 2.334 123 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 123 L C -0.378 176.447 176.870 -0.075 0.000 1.036 123 L CA -0.711 54.029 54.840 -0.167 0.000 0.807 123 L CB 1.559 43.292 42.059 -0.543 0.000 1.231 123 L HN 0.127 nan 8.230 nan 0.000 0.438 124 E N 1.187 121.293 120.200 -0.158 0.000 2.356 124 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 124 E C -1.451 175.113 176.600 -0.059 0.000 0.904 124 E CA -1.282 55.132 56.400 0.024 0.000 0.757 124 E CB 1.760 31.473 29.700 0.022 0.000 1.232 124 E HN 0.517 nan 8.360 nan 0.000 0.442 125 K N 1.545 122.015 120.400 0.116 0.000 2.511 125 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 125 K C 0.191 176.781 176.600 -0.016 0.000 1.008 125 K CA 0.034 56.365 56.287 0.074 0.000 1.050 125 K CB 0.518 33.092 32.500 0.123 0.000 0.889 125 K HN 0.573 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.786 122.820 -0.056 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 126 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486