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 2j55_1_M DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.032 0.000 1.109 7 T CA 0.000 62.117 62.100 0.029 0.000 1.349 7 T CB 0.000 68.892 68.868 0.040 0.000 0.612 8 D N 2.670 123.090 120.400 0.032 0.000 2.313 8 D HA 0.403 5.043 4.640 0.000 0.000 0.239 8 D C -0.764 175.566 176.300 0.049 0.000 1.142 8 D CA -2.074 51.946 54.000 0.034 0.000 0.847 8 D CB 1.255 42.072 40.800 0.028 0.000 1.082 8 D HN 0.100 nan 8.370 nan 0.000 0.480 9 P HA -0.114 nan 4.420 nan 0.000 0.218 9 P C 0.982 178.321 177.300 0.066 0.000 1.149 9 P CA 0.806 63.942 63.100 0.060 0.000 0.817 9 P CB 0.381 32.106 31.700 0.043 0.000 0.785 10 R N -0.570 119.960 120.500 0.051 0.000 2.276 10 R HA 0.278 4.618 4.340 0.000 0.000 0.196 10 R C 1.056 177.388 176.300 0.054 0.000 0.961 10 R CA -0.026 56.102 56.100 0.047 0.000 1.024 10 R CB -0.100 30.219 30.300 0.032 0.000 0.940 10 R HN 0.142 nan 8.270 nan 0.000 0.480 11 A N 1.742 124.598 122.820 0.060 0.000 2.407 11 A HA 0.119 4.439 4.320 0.000 0.000 0.248 11 A C -0.265 177.375 177.584 0.093 0.000 1.082 11 A CA -0.418 51.655 52.037 0.060 0.000 0.785 11 A CB 0.279 19.305 19.000 0.044 0.000 1.020 11 A HN 0.199 nan 8.150 nan 0.000 0.489 12 K N 1.185 121.635 120.400 0.083 0.000 2.548 12 K HA -0.088 4.232 4.320 0.000 0.000 0.277 12 K C -0.337 176.369 176.600 0.176 0.000 1.001 12 K CA 0.501 56.859 56.287 0.119 0.000 1.102 12 K CB 0.170 32.715 32.500 0.075 0.000 0.848 12 K HN 0.647 nan 8.250 nan 0.000 0.487 13 W N 5.142 126.459 121.300 0.028 0.000 2.218 13 W HA 0.372 5.032 4.660 0.000 0.000 0.326 13 W C -1.265 175.286 176.519 0.053 0.000 1.276 13 W CA -0.571 56.800 57.345 0.044 0.000 1.210 13 W CB 0.774 30.265 29.460 0.051 0.000 1.143 13 W HN 0.215 nan 8.180 nan 0.000 0.563 14 V N 9.121 128.704 119.914 -0.552 0.000 2.376 14 V HA 0.277 4.397 4.120 0.000 0.000 0.287 14 V C -1.703 173.905 176.094 -0.810 0.000 1.015 14 V CA -1.960 60.069 62.300 -0.452 0.000 0.834 14 V CB 1.128 32.810 31.823 -0.236 0.000 1.001 14 V HN 0.468 nan 8.190 nan 0.000 0.428 15 P HA 0.288 nan 4.420 nan 0.000 0.269 15 P C -1.093 176.085 177.300 -0.203 0.000 1.209 15 P CA -0.217 62.575 63.100 -0.513 0.000 0.776 15 P CB 0.855 32.531 31.700 -0.039 0.000 0.876 16 Q N 0.177 119.924 119.800 -0.089 0.000 2.433 16 Q HA 0.570 4.910 4.340 0.000 0.000 0.279 16 Q C -0.923 175.186 176.000 0.182 0.000 1.105 16 Q CA -0.571 55.252 55.803 0.033 0.000 0.815 16 Q CB 0.928 29.690 28.738 0.040 0.000 1.403 16 Q HN 0.151 nan 8.270 nan 0.000 0.435 17 D N -0.535 119.978 120.400 0.189 0.000 2.788 17 D HA 0.167 4.807 4.640 0.000 0.000 0.289 17 D C -0.419 176.047 176.300 0.277 0.000 1.340 17 D CA 0.000 54.205 54.000 0.341 0.000 0.831 17 D CB -0.042 40.857 40.800 0.165 0.000 1.103 17 D HN 0.747 nan 8.370 nan 0.000 0.476 18 N N -1.325 117.511 118.700 0.226 0.000 2.210 18 N HA 0.030 4.770 4.740 0.000 0.000 0.203 18 N C -0.555 175.002 175.510 0.078 0.000 1.175 18 N CA -0.277 52.848 53.050 0.126 0.000 0.894 18 N CB 0.980 39.511 38.487 0.075 0.000 1.041 18 N HN -0.087 nan 8.380 nan 0.000 0.506 19 D N 1.189 121.638 120.400 0.082 0.000 2.452 19 D HA 0.121 4.761 4.640 0.000 0.000 0.226 19 D C 0.635 176.848 176.300 -0.145 0.000 1.366 19 D CA -0.635 53.351 54.000 -0.023 0.000 0.986 19 D CB 1.402 42.219 40.800 0.027 0.000 1.420 19 D HN 0.229 nan 8.370 nan 0.000 0.583 20 I N 0.394 120.717 120.570 -0.412 0.000 2.928 20 I HA 0.009 4.180 4.170 0.000 0.000 0.266 20 I C 1.144 177.219 176.117 -0.070 0.000 1.234 20 I CA 0.511 61.409 61.300 -0.670 0.000 1.483 20 I CB 0.079 37.651 38.000 -0.713 0.000 1.097 20 I HN 0.218 nan 8.210 nan 0.000 0.455 21 Q N 1.863 121.648 119.800 -0.025 0.000 2.451 21 Q HA 0.306 4.646 4.340 0.000 0.000 0.206 21 Q C 0.860 176.920 176.000 0.100 0.000 0.947 21 Q CA 0.274 56.104 55.803 0.044 0.000 0.937 21 Q CB 0.279 29.023 28.738 0.010 0.000 1.025 21 Q HN 0.684 nan 8.270 nan 0.000 0.511 22 A N -0.216 122.689 122.820 0.141 0.000 2.304 22 A HA 0.153 4.473 4.320 0.000 0.000 0.301 22 A C 0.851 178.628 177.584 0.322 0.000 1.132 22 A CA -0.604 51.543 52.037 0.183 0.000 0.819 22 A CB 0.725 19.811 19.000 0.144 0.000 1.094 22 A HN 0.369 nan 8.150 nan 0.000 0.492 23 c N 0.603 119.374 118.600 0.284 0.000 2.449 23 c HA -0.032 4.538 4.570 0.000 0.000 0.283 23 c C 1.383 175.807 174.090 0.557 0.000 1.453 23 c CA 1.040 57.594 56.329 0.374 0.000 1.779 23 c CB -1.372 41.294 42.510 0.261 0.000 1.779 23 c HN 0.906 nan 8.230 nan 0.000 0.546 24 D N -1.392 119.232 120.400 0.374 0.000 2.342 24 D HA -0.005 4.635 4.640 0.000 0.000 0.221 24 D C 0.298 176.696 176.300 0.164 0.000 1.101 24 D CA -0.451 53.638 54.000 0.149 0.000 0.837 24 D CB -0.754 39.901 40.800 -0.243 0.000 0.938 24 D HN 0.495 nan 8.370 nan 0.000 0.508 25 Y N 2.560 122.981 120.300 0.201 0.000 2.620 25 Y HA 0.008 4.558 4.550 0.000 0.000 0.330 25 Y C 1.745 177.718 175.900 0.122 0.000 1.186 25 Y CA -0.941 57.174 58.100 0.024 0.000 1.467 25 Y CB 0.557 38.879 38.460 -0.229 0.000 1.262 25 Y HN 0.171 nan 8.280 nan 0.000 0.550 26 W N 6.018 126.889 121.300 -0.716 0.000 2.338 26 W HA -0.197 4.463 4.660 0.000 0.000 0.304 26 W C 0.882 177.283 176.519 -0.198 0.000 1.212 26 W CA 1.563 58.749 57.345 -0.264 0.000 1.264 26 W CB -0.511 28.760 29.460 -0.315 0.000 1.142 26 W HN 0.602 nan 8.180 nan 0.000 0.512 27 R N 0.044 119.594 120.500 -1.583 0.000 2.285 27 R HA -0.100 4.240 4.340 0.000 0.000 0.213 27 R C 1.179 177.407 176.300 -0.120 0.000 1.068 27 R CA 0.950 56.454 56.100 -0.995 0.000 1.004 27 R CB -0.492 29.177 30.300 -1.052 0.000 0.873 27 R HN 0.282 nan 8.270 nan 0.000 0.467 28 H N -0.594 118.532 119.070 0.093 0.000 2.538 28 H HA 0.035 4.591 4.556 0.000 0.000 0.286 28 H C 1.948 177.257 175.328 -0.031 0.000 1.035 28 H CA -0.555 55.627 56.048 0.223 0.000 1.169 28 H CB -0.582 29.350 29.762 0.284 0.000 1.417 28 H HN 0.338 nan 8.280 nan 0.000 0.567 29 c N -1.137 117.436 118.600 -0.046 0.000 2.410 29 c HA 0.010 4.580 4.570 0.000 0.000 0.281 29 c C 1.850 175.612 174.090 -0.547 0.000 1.318 29 c CA 0.785 56.691 56.329 -0.705 0.000 1.776 29 c CB -0.560 41.773 42.510 -0.296 0.000 1.942 29 c HN 0.399 nan 8.230 nan 0.000 0.508 30 S N -0.614 114.917 115.700 -0.282 0.000 2.902 30 S HA 0.442 4.912 4.470 0.000 0.000 0.250 30 S C -0.073 173.959 174.600 -0.946 0.000 1.046 30 S CA -0.531 57.384 58.200 -0.475 0.000 1.069 30 S CB -0.537 62.527 63.200 -0.227 0.000 0.967 30 S HN 0.592 nan 8.310 nan 0.000 0.530 31 I N 2.220 122.348 120.570 -0.736 0.000 2.692 31 I HA 0.174 4.344 4.170 0.000 0.000 0.284 31 I C -0.399 175.524 176.117 -0.325 0.000 1.159 31 I CA 0.319 61.281 61.300 -0.563 0.000 1.423 31 I CB 0.612 38.508 38.000 -0.175 0.000 1.380 31 I HN 0.177 nan 8.210 nan 0.000 0.580 32 D N 5.378 125.634 120.400 -0.240 0.000 2.469 32 D HA 0.623 5.263 4.640 0.000 0.000 0.251 32 D C -0.076 176.117 176.300 -0.179 0.000 1.173 32 D CA 0.470 54.359 54.000 -0.184 0.000 0.882 32 D CB 1.099 41.789 40.800 -0.184 0.000 1.129 32 D HN 0.769 nan 8.370 nan 0.000 0.549 33 G N 3.716 112.437 108.800 -0.131 0.000 1.930 33 G HA2 -0.038 3.922 3.960 0.000 0.000 0.054 33 G HA3 -0.038 3.922 3.960 0.000 0.000 0.054 33 G C -1.095 173.835 174.900 0.050 0.000 0.902 33 G CA -0.682 44.353 45.100 -0.109 0.000 1.168 33 G HN 0.517 nan 8.290 nan 0.000 0.383 34 N N -0.023 118.781 118.700 0.173 0.000 2.264 34 N HA 0.500 5.240 4.740 0.000 0.000 0.288 34 N C -1.054 174.440 175.510 -0.026 0.000 1.094 34 N CA -0.607 52.467 53.050 0.040 0.000 0.817 34 N CB 2.617 41.107 38.487 0.006 0.000 1.604 34 N HN 0.400 nan 8.380 nan 0.000 0.473 35 I N 1.443 121.963 120.570 -0.083 0.000 2.436 35 I HA 0.019 4.189 4.170 0.000 0.000 0.289 35 I C 1.585 177.653 176.117 -0.082 0.000 1.083 35 I CA -0.345 60.882 61.300 -0.121 0.000 1.372 35 I CB 0.338 38.249 38.000 -0.148 0.000 1.408 35 I HN 0.612 nan 8.210 nan 0.000 0.516 36 c N 3.759 122.318 118.600 -0.068 0.000 2.411 36 c HA -0.176 4.394 4.570 0.000 0.000 0.279 36 c C 2.324 176.396 174.090 -0.030 0.000 1.288 36 c CA 1.002 57.299 56.329 -0.053 0.000 1.764 36 c CB -1.028 41.462 42.510 -0.035 0.000 1.974 36 c HN 0.908 nan 8.230 nan 0.000 0.498 37 D N -0.405 119.980 120.400 -0.025 0.000 2.221 37 D HA -0.132 4.508 4.640 0.000 0.000 0.204 37 D C 1.700 177.990 176.300 -0.015 0.000 0.982 37 D CA 1.108 55.096 54.000 -0.020 0.000 0.857 37 D CB -0.116 40.669 40.800 -0.024 0.000 0.934 37 D HN 0.505 nan 8.370 nan 0.000 0.475 38 c N -0.377 118.212 118.600 -0.018 0.000 2.626 38 c HA 0.186 4.756 4.570 0.000 0.000 0.266 38 c C 1.763 175.856 174.090 0.004 0.000 1.317 38 c CA 0.556 56.879 56.329 -0.010 0.000 1.716 38 c CB -1.152 41.349 42.510 -0.015 0.000 1.819 38 c HN 0.412 nan 8.230 nan 0.000 0.578 39 S N -0.941 114.767 115.700 0.015 0.000 2.843 39 S HA 0.480 4.950 4.470 0.000 0.000 0.249 39 S C 0.979 175.623 174.600 0.073 0.000 1.047 39 S CA 0.634 58.877 58.200 0.070 0.000 1.042 39 S CB 0.037 63.316 63.200 0.131 0.000 0.936 39 S HN 0.874 nan 8.310 nan 0.000 0.531 40 G N 0.021 108.839 108.800 0.029 0.000 2.176 40 G HA2 -0.099 3.861 3.960 0.000 0.000 0.232 40 G HA3 -0.099 3.861 3.960 0.000 0.000 0.232 40 G C 0.596 175.491 174.900 -0.009 0.000 0.986 40 G CA -0.158 44.948 45.100 0.010 0.000 0.643 40 G HN 1.073 nan 8.290 nan 0.000 0.522 41 G N -0.153 108.642 108.800 -0.009 0.000 2.494 41 G HA2 0.798 4.758 3.960 0.000 0.000 0.270 41 G HA3 0.798 4.758 3.960 0.000 0.000 0.270 41 G C 0.516 175.403 174.900 -0.021 0.000 1.423 41 G CA 1.036 46.123 45.100 -0.022 0.000 1.055 41 G HN 1.729 nan 8.290 nan 0.000 0.536 42 S N -2.177 113.510 115.700 -0.023 0.000 2.840 42 S HA 0.389 4.859 4.470 0.000 0.000 0.307 42 S C 0.986 175.575 174.600 -0.018 0.000 1.180 42 S CA -0.207 57.979 58.200 -0.024 0.000 0.846 42 S CB 1.031 64.215 63.200 -0.026 0.000 1.233 42 S HN 0.641 nan 8.310 nan 0.000 0.548 43 L N 1.405 122.614 121.223 -0.024 0.000 2.043 43 L HA -0.010 4.330 4.340 0.000 0.000 0.212 43 L C 2.163 179.035 176.870 0.002 0.000 1.075 43 L CA 2.904 57.741 54.840 -0.004 0.000 0.752 43 L CB -0.842 41.195 42.059 -0.037 0.000 0.891 43 L HN 1.084 nan 8.230 nan 0.000 0.432 44 T N -4.296 110.248 114.554 -0.018 0.000 3.084 44 T HA 0.290 4.640 4.350 0.000 0.000 0.270 44 T C 0.405 175.089 174.700 -0.026 0.000 1.008 44 T CA -0.569 61.516 62.100 -0.026 0.000 0.900 44 T CB -0.281 68.566 68.868 -0.036 0.000 1.084 44 T HN 0.175 nan 8.240 nan 0.000 0.538 45 N N 0.259 118.945 118.700 -0.025 0.000 2.240 45 N HA 0.449 5.189 4.740 0.000 0.000 0.302 45 N C -0.916 174.573 175.510 -0.035 0.000 1.106 45 N CA -0.447 52.585 53.050 -0.029 0.000 0.778 45 N CB 1.840 40.310 38.487 -0.029 0.000 1.431 45 N HN 0.166 nan 8.380 nan 0.000 0.479 46 c N 1.793 120.365 118.600 -0.046 0.000 2.605 46 c HA 0.329 4.899 4.570 0.000 0.000 0.404 46 c C -1.691 172.350 174.090 -0.082 0.000 1.284 46 c CA -0.678 55.611 56.329 -0.066 0.000 2.199 46 c CB 0.117 42.575 42.510 -0.086 0.000 2.647 46 c HN 0.546 nan 8.230 nan 0.000 0.604 47 P HA 0.161 nan 4.420 nan 0.000 0.269 47 P C -2.463 174.728 177.300 -0.182 0.000 1.217 47 P CA -0.772 62.257 63.100 -0.119 0.000 0.783 47 P CB -0.438 31.200 31.700 -0.103 0.000 0.898 48 P HA 0.032 nan 4.420 nan 0.000 0.267 48 P C 1.061 178.238 177.300 -0.206 0.000 1.200 48 P CA 1.083 64.111 63.100 -0.121 0.000 0.772 48 P CB 0.033 31.701 31.700 -0.055 0.000 0.855 49 G N 0.936 109.641 108.800 -0.157 0.000 2.241 49 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 49 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 49 G C 0.388 175.105 174.900 -0.304 0.000 0.998 49 G CA 0.490 45.519 45.100 -0.119 0.000 0.621 49 G HN 0.895 nan 8.290 nan 0.000 0.519 50 T N -1.221 113.039 114.554 -0.489 0.000 2.897 50 T HA 0.734 5.084 4.350 0.000 0.000 0.278 50 T C -0.363 174.212 174.700 -0.208 0.000 0.981 50 T CA -0.492 61.317 62.100 -0.485 0.000 0.973 50 T CB 2.255 70.771 68.868 -0.586 0.000 1.092 50 T HN 0.195 nan 8.240 nan 0.000 0.543 51 K N 1.181 121.496 120.400 -0.142 0.000 2.270 51 K HA 0.500 4.820 4.320 0.000 0.000 0.255 51 K C -1.096 175.469 176.600 -0.059 0.000 0.936 51 K CA -0.959 55.284 56.287 -0.073 0.000 0.809 51 K CB 2.010 34.487 32.500 -0.038 0.000 1.131 51 K HN 0.605 nan 8.250 nan 0.000 0.427 52 L N 2.491 123.691 121.223 -0.039 0.000 2.261 52 L HA 0.349 4.689 4.340 0.000 0.000 0.289 52 L C -0.070 176.803 176.870 0.005 0.000 1.059 52 L CA -0.135 54.691 54.840 -0.023 0.000 0.816 52 L CB 0.498 42.542 42.059 -0.024 0.000 1.191 52 L HN 0.784 nan 8.230 nan 0.000 0.431 53 A N 3.293 126.126 122.820 0.021 0.000 2.520 53 A HA 0.335 4.655 4.320 0.000 0.000 0.235 53 A C 1.216 178.837 177.584 0.062 0.000 1.065 53 A CA 0.551 52.624 52.037 0.060 0.000 0.764 53 A CB -0.095 18.962 19.000 0.097 0.000 1.002 53 A HN 0.953 nan 8.150 nan 0.000 0.502 54 T N -0.994 113.610 114.554 0.083 0.000 3.014 54 T HA 0.496 4.846 4.350 0.000 0.000 0.250 54 T C 0.674 175.410 174.700 0.061 0.000 1.060 54 T CA 0.609 62.744 62.100 0.059 0.000 1.040 54 T CB -0.112 68.785 68.868 0.048 0.000 0.971 54 T HN 1.248 nan 8.240 nan 0.000 0.497 55 A N 1.465 124.366 122.820 0.135 0.000 2.306 55 A HA 0.851 5.171 4.320 0.000 0.000 0.330 55 A C 0.231 177.835 177.584 0.034 0.000 1.146 55 A CA -0.397 51.707 52.037 0.111 0.000 0.827 55 A CB 1.159 20.364 19.000 0.342 0.000 1.178 55 A HN 0.791 nan 8.150 nan 0.000 0.490 59 A N 0.718 123.749 122.820 0.351 0.000 2.577 59 A HA 0.879 5.199 4.320 0.000 0.000 0.297 59 A C -0.459 177.261 177.584 0.227 0.000 1.060 59 A CA -0.007 52.217 52.037 0.311 0.000 0.697 59 A CB 1.494 20.669 19.000 0.291 0.000 1.281 59 A HN 2.247 nan 8.150 nan 0.000 0.402 60 S N 0.341 116.142 115.700 0.168 0.000 2.505 60 S HA 0.511 4.981 4.470 0.000 0.000 0.276 60 S C 0.059 174.785 174.600 0.211 0.000 1.274 60 S CA -0.440 57.864 58.200 0.173 0.000 1.053 60 S CB 0.044 63.317 63.200 0.122 0.000 0.919 60 S HN 0.810 nan 8.310 nan 0.000 0.490 61 c N 3.059 121.844 118.600 0.308 0.000 2.493 61 c HA 0.486 5.056 4.570 0.000 0.000 0.326 61 c C -0.120 174.262 174.090 0.487 0.000 1.200 61 c CA -1.045 55.528 56.329 0.406 0.000 1.739 61 c CB 0.083 42.857 42.510 0.439 0.000 2.300 61 c HN 0.896 nan 8.230 nan 0.000 0.500 62 Y N 3.127 123.617 120.300 0.317 0.000 2.436 62 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 62 Y C 0.456 176.354 175.900 -0.002 0.000 1.049 62 Y CA 0.284 58.471 58.100 0.146 0.000 1.294 62 Y CB 0.106 38.628 38.460 0.103 0.000 1.179 62 Y HN 0.739 nan 8.280 nan 0.000 0.520 63 N N 8.950 127.035 118.700 -1.024 0.000 2.437 63 N HA 0.216 4.956 4.740 0.000 0.000 0.243 63 N C -2.082 172.668 175.510 -1.267 0.000 1.041 63 N CA -2.514 49.599 53.050 -1.562 0.000 0.940 63 N CB 1.220 38.570 38.487 -1.894 0.000 1.133 63 N HN 0.393 nan 8.380 nan 0.000 0.506 64 P HA -0.046 nan 4.420 nan 0.000 0.230 64 P C 0.831 177.948 177.300 -0.305 0.000 1.158 64 P CA 0.882 63.775 63.100 -0.344 0.000 0.769 64 P CB 0.379 32.044 31.700 -0.059 0.000 0.807 65 T N 0.651 114.963 114.554 -0.403 0.000 2.812 65 T HA -0.082 4.268 4.350 0.000 0.000 0.264 65 T C 1.067 175.642 174.700 -0.208 0.000 1.042 65 T CA 1.926 63.877 62.100 -0.248 0.000 1.140 65 T CB -0.401 68.336 68.868 -0.218 0.000 0.870 65 T HN 0.344 nan 8.240 nan 0.000 0.445 66 D N -1.148 119.083 120.400 -0.281 0.000 2.500 66 D HA 0.277 4.917 4.640 0.000 0.000 0.217 66 D C 1.355 177.548 176.300 -0.179 0.000 1.159 66 D CA 0.611 54.507 54.000 -0.174 0.000 0.828 66 D CB -0.396 40.340 40.800 -0.106 0.000 1.039 66 D HN 0.354 nan 8.370 nan 0.000 0.512 67 G N 0.155 108.776 108.800 -0.298 0.000 2.184 67 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 67 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 67 G C 0.175 174.951 174.900 -0.208 0.000 0.975 67 G CA 0.293 45.284 45.100 -0.181 0.000 0.642 67 G HN 0.399 nan 8.290 nan 0.000 0.536 68 Q N 0.366 119.965 119.800 -0.335 0.000 2.260 68 Q HA 0.599 4.939 4.340 0.000 0.000 0.242 68 Q C -0.068 175.714 176.000 -0.364 0.000 0.932 68 Q CA -0.134 55.471 55.803 -0.330 0.000 0.891 68 Q CB 1.537 29.988 28.738 -0.479 0.000 1.222 68 Q HN 0.195 nan 8.270 nan 0.000 0.453 69 S N 1.152 116.698 115.700 -0.256 0.000 2.480 69 S HA 0.522 4.992 4.470 0.000 0.000 0.286 69 S C -1.071 173.375 174.600 -0.258 0.000 1.180 69 S CA -0.388 57.757 58.200 -0.091 0.000 1.075 69 S CB 0.204 63.436 63.200 0.053 0.000 0.996 69 S HN 0.282 nan 8.310 nan 0.000 0.487 70 Y N 1.525 121.913 120.300 0.147 0.000 2.485 70 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 70 Y C -0.190 175.798 175.900 0.147 0.000 0.998 70 Y CA -1.120 57.078 58.100 0.163 0.000 1.059 70 Y CB 0.858 39.464 38.460 0.243 0.000 1.234 70 Y HN 0.415 nan 8.280 nan 0.000 0.461 71 L N 4.407 125.773 121.223 0.238 0.000 2.315 71 L HA 0.339 4.679 4.340 0.000 0.000 0.283 71 L C -0.926 175.986 176.870 0.069 0.000 1.089 71 L CA -0.040 54.887 54.840 0.146 0.000 0.833 71 L CB -0.187 41.935 42.059 0.106 0.000 1.170 71 L HN 0.383 nan 8.230 nan 0.000 0.442 72 I N 5.041 125.602 120.570 -0.014 0.000 2.353 72 I HA 0.370 4.540 4.170 0.000 0.000 0.293 72 I C 0.421 176.322 176.117 -0.359 0.000 0.992 72 I CA -0.590 60.558 61.300 -0.254 0.000 1.268 72 I CB 1.140 38.867 38.000 -0.455 0.000 1.387 72 I HN 0.662 nan 8.210 nan 0.000 0.478 73 A N 6.905 129.523 122.820 -0.337 0.000 2.294 73 A HA 0.413 4.733 4.320 0.000 0.000 0.316 73 A C -0.720 176.668 177.584 -0.326 0.000 1.359 73 A CA -0.398 51.480 52.037 -0.265 0.000 0.956 73 A CB -0.367 18.541 19.000 -0.154 0.000 1.155 73 A HN 0.544 nan 8.150 nan 0.000 0.544 74 Y N 2.643 122.920 120.300 -0.038 0.000 2.734 74 Y HA 0.116 4.666 4.550 0.000 0.000 0.353 74 Y C 1.067 176.998 175.900 0.051 0.000 1.244 74 Y CA 0.189 58.299 58.100 0.017 0.000 1.950 74 Y CB -0.525 37.967 38.460 0.053 0.000 2.028 74 Y HN 0.577 nan 8.280 nan 0.000 0.421 75 R N 1.039 121.602 120.500 0.105 0.000 2.491 75 R HA 0.102 4.442 4.340 0.000 0.000 0.283 75 R C -0.472 175.916 176.300 0.146 0.000 1.072 75 R CA -0.344 55.821 56.100 0.109 0.000 1.048 75 R CB 0.455 30.777 30.300 0.036 0.000 0.983 75 R HN 0.315 nan 8.270 nan 0.000 0.450 76 D N 1.073 121.576 120.400 0.171 0.000 2.294 76 D HA 0.222 4.862 4.640 0.000 0.000 0.250 76 D C -0.435 175.869 176.300 0.005 0.000 1.058 76 D CA -0.353 53.718 54.000 0.119 0.000 0.950 76 D CB 1.264 42.185 40.800 0.203 0.000 1.158 76 D HN 0.421 nan 8.370 nan 0.000 0.453 77 c N 1.349 119.897 118.600 -0.087 0.000 2.329 77 c HA 0.665 5.236 4.570 0.000 0.000 0.329 77 c C 0.176 174.187 174.090 -0.131 0.000 1.275 77 c CA -0.670 55.600 56.329 -0.100 0.000 1.726 77 c CB -0.064 42.391 42.510 -0.092 0.000 2.291 77 c HN 0.558 nan 8.230 nan 0.000 0.514 78 c N 0.862 119.402 118.600 -0.100 0.000 3.044 78 c HA 0.907 5.477 4.570 0.000 0.000 0.315 78 c C 1.040 175.113 174.090 -0.028 0.000 1.320 78 c CA 0.430 56.726 56.329 -0.056 0.000 1.582 78 c CB 0.978 43.466 42.510 -0.036 0.000 2.039 78 c HN 1.276 nan 8.230 nan 0.000 0.466 79 G N 0.083 108.905 108.800 0.037 0.000 2.141 79 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 79 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 79 G C -0.686 174.369 174.900 0.259 0.000 0.982 79 G CA 0.309 45.466 45.100 0.095 0.000 0.662 79 G HN 0.642 nan 8.290 nan 0.000 0.527 80 Y N -0.334 119.920 120.300 -0.076 0.000 2.553 80 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 80 Y C 0.263 176.187 175.900 0.039 0.000 1.019 80 Y CA -2.123 55.927 58.100 -0.084 0.000 1.032 80 Y CB 1.407 39.673 38.460 -0.323 0.000 1.284 80 Y HN 0.108 nan 8.280 nan 0.000 0.466 81 N N 0.602 119.394 118.700 0.153 0.000 2.441 81 N HA 0.005 4.745 4.740 0.000 0.000 0.251 81 N C -0.492 175.176 175.510 0.264 0.000 1.242 81 N CA 0.134 53.272 53.050 0.146 0.000 0.898 81 N CB 0.849 39.372 38.487 0.060 0.000 1.100 81 N HN 0.561 nan 8.380 nan 0.000 0.443 82 V N 2.803 122.830 119.914 0.189 0.000 2.681 82 V HA -0.122 3.998 4.120 0.000 0.000 0.306 82 V C 1.787 177.925 176.094 0.074 0.000 1.077 82 V CA 1.214 63.603 62.300 0.149 0.000 1.224 82 V CB 0.122 32.058 31.823 0.189 0.000 0.879 82 V HN 0.927 nan 8.190 nan 0.000 0.494 83 S N 4.786 120.393 115.700 -0.155 0.000 2.383 83 S HA -0.049 4.422 4.470 0.000 0.000 0.229 83 S C 1.740 176.331 174.600 -0.016 0.000 1.030 83 S CA 1.560 59.667 58.200 -0.155 0.000 1.002 83 S CB -0.818 62.113 63.200 -0.448 0.000 0.829 83 S HN 2.654 nan 8.310 nan 0.000 0.467 84 G N 1.193 109.984 108.800 -0.014 0.000 2.168 84 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 84 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 84 G C 0.102 175.003 174.900 0.001 0.000 0.977 84 G CA 0.433 45.539 45.100 0.010 0.000 0.659 84 G HN 0.741 nan 8.290 nan 0.000 0.533 85 R N -1.258 119.231 120.500 -0.017 0.000 2.664 85 R HA 0.566 4.906 4.340 0.000 0.000 0.286 85 R C 0.905 177.196 176.300 -0.015 0.000 0.967 85 R CA -0.347 55.748 56.100 -0.010 0.000 0.933 85 R CB 1.126 31.424 30.300 -0.004 0.000 1.146 85 R HN 0.603 nan 8.270 nan 0.000 0.468 86 c N 1.945 120.544 118.600 -0.002 0.000 3.349 86 c HA -0.069 4.501 4.570 0.000 0.000 0.275 86 c C -1.885 172.204 174.090 -0.001 0.000 1.322 86 c CA -0.825 55.506 56.329 0.004 0.000 2.261 86 c CB -2.404 40.106 42.510 -0.001 0.000 1.446 86 c HN 0.631 nan 8.230 nan 0.000 0.533 87 P HA 0.498 nan 4.420 nan 0.000 0.280 87 P C -0.193 177.112 177.300 0.009 0.000 1.244 87 P CA 0.143 63.245 63.100 0.004 0.000 0.784 87 P CB 0.914 32.617 31.700 0.005 0.000 0.913 88 c N 3.524 122.121 118.600 -0.006 0.000 2.898 88 c HA 0.646 5.217 4.570 0.000 0.000 0.304 88 c C -0.562 173.507 174.090 -0.034 0.000 1.237 88 c CA -0.399 55.933 56.329 0.004 0.000 1.529 88 c CB 1.590 44.112 42.510 0.021 0.000 2.021 88 c HN 0.555 nan 8.230 nan 0.000 0.474 89 L N 4.080 125.285 121.223 -0.031 0.000 2.573 89 L HA 0.526 4.867 4.340 0.000 0.000 0.260 89 L C -1.094 175.717 176.870 -0.099 0.000 0.997 89 L CA 0.100 54.891 54.840 -0.081 0.000 0.890 89 L CB 0.244 42.259 42.059 -0.073 0.000 1.179 89 L HN 0.703 nan 8.230 nan 0.000 0.439 90 N N 1.891 120.480 118.700 -0.185 0.000 2.483 90 N HA 0.739 5.479 4.740 0.000 0.000 0.285 90 N C 0.036 175.360 175.510 -0.309 0.000 1.210 90 N CA 0.150 53.007 53.050 -0.322 0.000 0.931 90 N CB 1.880 40.009 38.487 -0.597 0.000 1.220 90 N HN 0.547 nan 8.380 nan 0.000 0.542 91 T N -3.515 110.849 114.554 -0.317 0.000 3.769 91 T HA 0.108 4.458 4.350 0.000 0.000 0.317 91 T C -0.563 174.034 174.700 -0.173 0.000 0.931 91 T CA -0.497 61.480 62.100 -0.204 0.000 1.005 91 T CB -0.089 68.703 68.868 -0.128 0.000 1.202 91 T HN 0.180 nan 8.240 nan 0.000 0.501 92 E N 2.081 122.143 120.200 -0.229 0.000 2.341 92 E HA 0.372 4.722 4.350 0.000 0.000 0.256 92 E C 1.439 177.978 176.600 -0.101 0.000 1.125 92 E CA 1.056 57.369 56.400 -0.145 0.000 0.939 92 E CB 0.106 29.708 29.700 -0.164 0.000 0.991 92 E HN 0.810 nan 8.360 nan 0.000 0.458 93 G N 3.171 111.909 108.800 -0.104 0.000 2.159 93 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 93 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 93 G C 0.274 175.080 174.900 -0.157 0.000 0.977 93 G CA 0.233 45.238 45.100 -0.160 0.000 0.652 93 G HN 0.497 nan 8.290 nan 0.000 0.531 94 E N 0.626 120.774 120.200 -0.087 0.000 2.324 94 E HA 0.442 4.792 4.350 0.000 0.000 0.271 94 E C 0.586 177.169 176.600 -0.029 0.000 1.028 94 E CA -0.122 56.260 56.400 -0.030 0.000 0.890 94 E CB 0.255 29.926 29.700 -0.049 0.000 1.004 94 E HN 0.470 nan 8.360 nan 0.000 0.431 95 L N 5.257 126.491 121.223 0.018 0.000 2.332 95 L HA 0.473 4.813 4.340 0.000 0.000 0.269 95 L C -2.009 174.817 176.870 -0.073 0.000 1.016 95 L CA -2.317 52.499 54.840 -0.040 0.000 0.809 95 L CB 1.171 43.214 42.059 -0.028 0.000 1.280 95 L HN 0.399 nan 8.230 nan 0.000 0.447 96 P HA -0.025 nan 4.420 nan 0.000 0.274 96 P C 0.665 177.840 177.300 -0.208 0.000 1.260 96 P CA -0.329 62.672 63.100 -0.165 0.000 0.793 96 P CB 0.673 32.288 31.700 -0.141 0.000 1.048 97 V N 0.677 120.560 119.914 -0.052 0.000 2.759 97 V HA -0.221 3.899 4.120 0.000 0.000 0.256 97 V C 1.554 177.680 176.094 0.053 0.000 1.080 97 V CA 1.665 63.979 62.300 0.023 0.000 1.101 97 V CB -1.504 30.352 31.823 0.055 0.000 0.698 97 V HN 0.546 nan 8.190 nan 0.000 0.477 98 Y N -0.189 120.147 120.300 0.059 0.000 2.583 98 Y HA 0.283 4.833 4.550 0.000 0.000 0.293 98 Y C 1.464 177.408 175.900 0.072 0.000 1.157 98 Y CA -0.093 58.040 58.100 0.055 0.000 1.315 98 Y CB -0.328 38.156 38.460 0.041 0.000 1.021 98 Y HN 0.064 nan 8.280 nan 0.000 0.536 99 R N 2.252 122.591 120.500 -0.268 0.000 3.463 99 R HA 0.227 4.567 4.340 0.000 0.000 0.303 99 R C -2.154 174.155 176.300 0.015 0.000 1.370 99 R CA -1.866 54.183 56.100 -0.084 0.000 1.524 99 R CB -0.166 30.088 30.300 -0.077 0.000 1.389 99 R HN 0.266 nan 8.270 nan 0.000 0.640 100 P HA -0.224 nan 4.420 nan 0.000 0.217 100 P C 1.117 178.543 177.300 0.210 0.000 1.148 100 P CA 1.238 64.469 63.100 0.218 0.000 0.828 100 P CB 0.286 32.149 31.700 0.271 0.000 0.783 101 E N -0.195 119.972 120.200 -0.055 0.000 2.331 101 E HA -0.179 4.171 4.350 0.000 0.000 0.199 101 E C 0.729 177.049 176.600 -0.467 0.000 1.008 101 E CA 1.203 57.391 56.400 -0.354 0.000 0.843 101 E CB -0.878 28.506 29.700 -0.527 0.000 0.761 101 E HN 0.295 nan 8.360 nan 0.000 0.507 102 F N 0.282 120.246 119.950 0.023 0.000 2.781 102 F HA 0.444 4.971 4.527 0.000 0.000 0.322 102 F C 0.636 176.465 175.800 0.048 0.000 1.108 102 F CA -0.430 57.580 58.000 0.017 0.000 1.179 102 F CB 0.625 39.617 39.000 -0.013 0.000 1.072 102 F HN 0.004 nan 8.300 nan 0.000 0.545 103 A N 1.159 124.132 122.820 0.254 0.000 2.274 103 A HA 0.487 4.807 4.320 0.000 0.000 0.309 103 A C 0.755 178.522 177.584 0.306 0.000 1.226 103 A CA -0.309 51.855 52.037 0.213 0.000 0.853 103 A CB 0.113 19.218 19.000 0.175 0.000 1.146 103 A HN 0.276 nan 8.150 nan 0.000 0.518 104 N N 1.019 119.807 118.700 0.146 0.000 2.203 104 N HA -0.015 4.725 4.740 0.000 0.000 0.207 104 N C -0.268 175.230 175.510 -0.020 0.000 1.130 104 N CA 0.133 53.248 53.050 0.108 0.000 0.861 104 N CB 0.438 38.916 38.487 -0.015 0.000 1.005 104 N HN 0.558 nan 8.380 nan 0.000 0.507 105 D N 0.430 120.797 120.400 -0.057 0.000 2.348 105 D HA 0.100 4.740 4.640 0.000 0.000 0.211 105 D C 0.426 176.604 176.300 -0.203 0.000 0.998 105 D CA 0.077 54.002 54.000 -0.125 0.000 0.873 105 D CB 1.024 41.766 40.800 -0.096 0.000 0.925 105 D HN 0.378 nan 8.370 nan 0.000 0.524 106 I N 2.491 122.886 120.570 -0.292 0.000 2.618 106 I HA -0.064 4.106 4.170 0.000 0.000 0.284 106 I C 0.595 176.346 176.117 -0.610 0.000 1.146 106 I CA -0.359 60.609 61.300 -0.553 0.000 1.425 106 I CB 0.900 38.303 38.000 -0.996 0.000 1.383 106 I HN -0.244 nan 8.210 nan 0.000 0.562 107 I N 6.711 127.007 120.570 -0.456 0.000 2.573 107 I HA -0.095 4.075 4.170 0.000 0.000 0.295 107 I C -0.047 175.812 176.117 -0.430 0.000 1.141 107 I CA 0.062 61.169 61.300 -0.321 0.000 1.364 107 I CB -1.018 36.861 38.000 -0.202 0.000 1.447 107 I HN 0.592 nan 8.210 nan 0.000 0.571 108 W N 5.578 126.863 121.300 -0.026 0.000 1.438 108 W HA 0.171 4.832 4.660 0.000 0.000 0.455 108 W C 0.894 177.364 176.519 -0.082 0.000 0.656 108 W CA -0.577 56.762 57.345 -0.010 0.000 2.049 108 W CB 0.336 29.858 29.460 0.104 0.000 1.683 108 W HN 0.567 nan 8.180 nan 0.000 0.228 109 c N 0.355 118.860 118.600 -0.157 0.000 3.070 109 c HA 0.194 4.764 4.570 0.000 0.000 0.280 109 c C 0.921 174.932 174.090 -0.131 0.000 1.264 109 c CA -0.640 55.602 56.329 -0.144 0.000 1.690 109 c CB -1.298 41.098 42.510 -0.191 0.000 2.049 109 c HN 0.212 nan 8.230 nan 0.000 0.636 110 F N 1.254 121.311 119.950 0.177 0.000 2.602 110 F HA 0.400 4.927 4.527 0.000 0.000 0.367 110 F C 1.626 177.489 175.800 0.105 0.000 1.126 110 F CA 1.773 59.853 58.000 0.134 0.000 1.321 110 F CB -0.169 38.933 39.000 0.170 0.000 1.094 110 F HN 0.397 nan 8.300 nan 0.000 0.594 111 G N 0.775 109.723 108.800 0.245 0.000 2.284 111 G HA2 -0.193 3.767 3.960 0.000 0.000 0.247 111 G HA3 -0.193 3.767 3.960 0.000 0.000 0.247 111 G C 0.448 175.399 174.900 0.085 0.000 1.012 111 G CA -0.209 44.978 45.100 0.145 0.000 0.618 111 G HN 1.170 nan 8.290 nan 0.000 0.521 112 A N 0.698 123.558 122.820 0.066 0.000 2.587 112 A HA 0.457 4.777 4.320 0.000 0.000 0.235 112 A C 0.650 178.249 177.584 0.025 0.000 1.044 112 A CA 1.120 53.175 52.037 0.029 0.000 0.754 112 A CB 0.049 19.052 19.000 0.006 0.000 0.968 112 A HN 0.754 nan 8.150 nan 0.000 0.509 113 E N 1.513 121.720 120.200 0.013 0.000 2.534 113 E HA 0.174 4.524 4.350 0.000 0.000 0.264 113 E C 0.170 176.777 176.600 0.012 0.000 0.981 113 E CA 1.188 57.595 56.400 0.011 0.000 0.948 113 E CB 0.075 29.776 29.700 0.001 0.000 0.934 113 E HN 0.593 nan 8.360 nan 0.000 0.459 114 D N 1.906 122.316 120.400 0.016 0.000 3.076 114 D HA -0.182 4.458 4.640 0.000 0.000 0.218 114 D C -0.689 175.623 176.300 0.019 0.000 1.156 114 D CA 1.210 55.219 54.000 0.016 0.000 0.921 114 D CB -1.189 39.619 40.800 0.012 0.000 1.113 114 D HN 0.684 nan 8.370 nan 0.000 0.418 115 D N -2.437 117.979 120.400 0.026 0.000 2.911 115 D HA -0.190 4.450 4.640 0.000 0.000 0.227 115 D C 0.447 176.756 176.300 0.016 0.000 1.164 115 D CA 1.274 55.293 54.000 0.031 0.000 0.782 115 D CB -1.535 39.286 40.800 0.035 0.000 1.094 115 D HN 0.728 nan 8.370 nan 0.000 0.425 116 A N -0.001 122.824 122.820 0.008 0.000 2.524 116 A HA 0.318 4.638 4.320 0.000 0.000 0.250 116 A C 1.284 178.854 177.584 -0.024 0.000 1.078 116 A CA 0.476 52.513 52.037 -0.000 0.000 0.761 116 A CB 0.322 19.323 19.000 0.002 0.000 1.012 116 A HN 0.168 nan 8.150 nan 0.000 0.500 117 M N 1.715 121.298 119.600 -0.029 0.000 2.268 117 M HA 0.073 4.553 4.480 0.000 0.000 0.355 117 M C 0.735 177.012 176.300 -0.040 0.000 0.938 117 M CA 0.378 55.634 55.300 -0.074 0.000 1.025 117 M CB -0.462 32.090 32.600 -0.080 0.000 1.773 117 M HN 0.821 nan 8.290 nan 0.000 0.613 118 T N -1.088 113.470 114.554 0.006 0.000 2.910 118 T HA 0.326 4.676 4.350 0.000 0.000 0.293 118 T C -0.541 174.210 174.700 0.086 0.000 1.015 118 T CA -0.332 61.798 62.100 0.051 0.000 1.094 118 T CB 1.370 70.276 68.868 0.063 0.000 0.968 118 T HN 0.186 nan 8.240 nan 0.000 0.521 119 Y N 1.983 122.292 120.300 0.014 0.000 2.365 119 Y HA 0.311 4.861 4.550 0.000 0.000 0.340 119 Y C 1.007 176.964 175.900 0.096 0.000 1.016 119 Y CA -0.329 57.788 58.100 0.028 0.000 1.196 119 Y CB 0.784 39.235 38.460 -0.016 0.000 1.167 119 Y HN 0.996 nan 8.280 nan 0.000 0.509 120 H N 4.250 122.876 119.070 -0.741 0.000 2.393 120 H HA 0.275 4.831 4.556 0.000 0.000 0.301 120 H C -0.201 174.673 175.328 -0.757 0.000 1.019 120 H CA 0.892 56.649 56.048 -0.485 0.000 1.311 120 H CB 0.489 30.105 29.762 -0.244 0.000 1.475 120 H HN 0.704 nan 8.280 nan 0.000 0.572 121 c N -1.556 116.349 118.600 -1.157 0.000 3.231 121 c HA 0.668 5.238 4.570 0.000 0.000 0.343 121 c C -0.991 172.908 174.090 -0.319 0.000 1.349 121 c CA -0.620 55.331 56.329 -0.630 0.000 1.209 121 c CB 1.208 43.485 42.510 -0.388 0.000 1.475 121 c HN 0.407 nan 8.230 nan 0.000 0.460 122 T N 1.854 116.407 114.554 -0.003 0.000 2.863 122 T HA 0.714 5.064 4.350 0.000 0.000 0.285 122 T C -0.050 174.696 174.700 0.076 0.000 1.009 122 T CA -0.287 61.885 62.100 0.120 0.000 0.989 122 T CB 1.251 70.277 68.868 0.264 0.000 1.004 122 T HN 1.030 nan 8.240 nan 0.000 0.455 123 I N -1.040 119.579 120.570 0.082 0.000 2.947 123 I HA 0.787 4.957 4.170 0.000 0.000 0.314 123 I C -0.093 176.053 176.117 0.049 0.000 1.028 123 I CA -0.803 60.526 61.300 0.048 0.000 1.077 123 I CB 1.918 39.922 38.000 0.006 0.000 1.274 123 I HN 0.428 nan 8.210 nan 0.000 0.485 124 S N 2.651 118.359 115.700 0.013 0.000 2.327 124 S HA 0.363 4.833 4.470 0.000 0.000 0.203 124 S C -2.495 172.001 174.600 -0.175 0.000 1.326 124 S CA -0.836 57.307 58.200 -0.096 0.000 1.248 124 S CB -0.127 63.157 63.200 0.141 0.000 1.199 124 S HN 0.563 nan 8.310 nan 0.000 0.422 125 P HA 0.322 nan 4.420 nan 0.000 0.278 125 P C -0.373 176.833 177.300 -0.158 0.000 1.238 125 P CA -0.429 62.591 63.100 -0.133 0.000 0.794 125 P CB 0.766 32.409 31.700 -0.095 0.000 0.955 126 I N 2.964 123.465 120.570 -0.114 0.000 2.452 126 I HA -0.040 4.130 4.170 0.000 0.000 0.287 126 I C 2.053 178.162 176.117 -0.012 0.000 1.079 126 I CA -0.034 61.235 61.300 -0.051 0.000 1.387 126 I CB 1.084 39.065 38.000 -0.032 0.000 1.404 126 I HN 0.223 nan 8.210 nan 0.000 0.522 127 V N 6.475 126.392 119.914 0.005 0.000 2.261 127 V HA 0.315 4.435 4.120 0.000 0.000 0.235 127 V C 0.898 177.027 176.094 0.058 0.000 1.044 127 V CA 1.707 64.015 62.300 0.013 0.000 1.007 127 V CB -0.298 31.523 31.823 -0.004 0.000 0.647 127 V HN 0.835 nan 8.190 nan 0.000 0.462 128 G N -0.767 108.089 108.800 0.094 0.000 3.111 128 G HA2 0.429 4.389 3.960 0.000 0.000 0.158 128 G HA3 0.429 4.389 3.960 0.000 0.000 0.158 128 G C -0.873 174.128 174.900 0.169 0.000 1.161 128 G CA -0.542 44.641 45.100 0.139 0.000 1.025 128 G HN 0.428 nan 8.290 nan 0.000 0.619 129 K N -0.608 119.834 120.400 0.070 0.000 2.502 129 K HA 0.613 4.933 4.320 0.000 0.000 0.252 129 K C 1.544 178.107 176.600 -0.061 0.000 1.043 129 K CA -0.036 56.222 56.287 -0.050 0.000 0.999 129 K CB 1.577 34.003 32.500 -0.122 0.000 1.343 129 K HN 0.606 nan 8.250 nan 0.000 0.513 130 A N 1.159 123.880 122.820 -0.163 0.000 1.779 130 A HA -0.391 3.929 4.320 0.000 0.000 0.327 130 A C 0.629 178.195 177.584 -0.030 0.000 4.078 130 A CA 3.368 55.344 52.037 -0.102 0.000 1.006 130 A CB -2.190 16.745 19.000 -0.108 0.000 0.657 130 A HN 1.362 nan 8.150 nan 0.000 0.491 131 S N 0.000 115.688 115.700 -0.019 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.201 58.200 0.002 0.000 1.107 131 S CB 0.000 63.215 63.200 0.025 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517