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 2ft7_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TPHPMKGTLT LK 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.733 174.090 -0.596 0.000 1.270 3 c CA 0.000 56.278 56.329 -0.085 0.000 1.963 3 c CB 0.000 42.477 42.510 -0.055 0.000 2.134 4 S N -0.694 114.627 115.700 -0.633 0.000 2.625 4 S HA 0.899 5.369 4.470 -0.001 0.000 0.271 4 S C -1.541 172.720 174.600 -0.566 0.000 1.161 4 S CA -0.655 57.004 58.200 -0.903 0.000 0.820 4 S CB 2.206 65.098 63.200 -0.513 0.000 1.137 4 S HN 0.819 nan 8.310 nan 0.000 0.470 5 V N 0.770 120.380 119.914 -0.507 0.000 2.932 5 V HA 0.557 4.676 4.120 -0.001 0.000 0.307 5 V C -2.023 173.913 176.094 -0.262 0.000 1.147 5 V CA -0.638 61.521 62.300 -0.234 0.000 0.951 5 V CB 2.197 33.984 31.823 -0.060 0.000 1.031 5 V HN 1.056 nan 8.190 nan 0.000 0.426 6 D N 5.884 126.178 120.400 -0.177 0.000 2.193 6 D HA 0.566 5.206 4.640 -0.001 0.000 0.244 6 D C -0.564 175.654 176.300 -0.137 0.000 1.064 6 D CA 0.012 53.918 54.000 -0.157 0.000 0.845 6 D CB 1.778 42.519 40.800 -0.098 0.000 1.148 6 D HN 0.327 nan 8.370 nan 0.000 0.464 7 I N 1.509 121.987 120.570 -0.153 0.000 2.647 7 I HA 0.243 4.413 4.170 -0.001 0.000 0.295 7 I C -0.114 176.012 176.117 0.015 0.000 1.078 7 I CA -0.664 60.571 61.300 -0.109 0.000 1.048 7 I CB 2.012 39.841 38.000 -0.286 0.000 1.239 7 I HN 0.140 nan 8.210 nan 0.000 0.421 8 Q N 2.768 122.630 119.800 0.104 0.000 2.345 8 Q HA 0.722 5.062 4.340 -0.001 0.000 0.268 8 Q C -0.151 175.971 176.000 0.203 0.000 1.054 8 Q CA -0.781 55.105 55.803 0.140 0.000 0.835 8 Q CB 3.126 31.923 28.738 0.097 0.000 1.339 8 Q HN 0.852 nan 8.270 nan 0.000 0.447 9 G N 1.549 110.395 108.800 0.076 0.000 2.530 9 G HA2 0.481 4.440 3.960 -0.001 0.000 0.316 9 G HA3 0.481 4.440 3.960 -0.001 0.000 0.316 9 G C -0.884 173.837 174.900 -0.298 0.000 1.298 9 G CA -0.463 44.459 45.100 -0.297 0.000 0.948 9 G HN 0.636 nan 8.290 nan 0.000 0.486 10 N N 0.157 118.722 118.700 -0.226 0.000 2.813 10 N HA 0.312 5.052 4.740 -0.001 0.000 0.320 10 N C 0.067 175.620 175.510 0.071 0.000 1.315 10 N CA -0.914 52.121 53.050 -0.025 0.000 0.871 10 N CB 0.881 39.382 38.487 0.023 0.000 1.241 10 N HN 0.156 nan 8.380 nan 0.000 0.602 11 D N -1.117 119.368 120.400 0.141 0.000 2.348 11 D HA -0.035 4.605 4.640 -0.001 0.000 0.216 11 D C 0.310 176.623 176.300 0.022 0.000 0.970 11 D CA 1.004 55.082 54.000 0.129 0.000 0.889 11 D CB -0.032 40.839 40.800 0.118 0.000 0.912 11 D HN 0.495 nan 8.370 nan 0.000 0.524 12 Q N -0.553 119.240 119.800 -0.011 0.000 2.222 12 Q HA 0.301 4.640 4.340 -0.001 0.000 0.206 12 Q C 0.277 176.210 176.000 -0.111 0.000 0.877 12 Q CA -0.152 55.622 55.803 -0.049 0.000 0.958 12 Q CB -0.031 28.690 28.738 -0.028 0.000 1.075 12 Q HN 0.113 nan 8.270 nan 0.000 0.483 13 M N 0.034 119.532 119.600 -0.169 0.000 2.427 13 M HA -0.297 4.182 4.480 -0.001 0.000 0.204 13 M C -1.059 175.068 176.300 -0.288 0.000 0.413 13 M CA 0.826 55.949 55.300 -0.295 0.000 0.507 13 M CB -1.573 30.837 32.600 -0.317 0.000 1.823 13 M HN 0.264 nan 8.290 nan 0.000 0.859 14 Q N -0.281 119.356 119.800 -0.272 0.000 2.340 14 Q HA 0.647 4.986 4.340 -0.001 0.000 0.268 14 Q C -0.705 175.181 176.000 -0.189 0.000 1.031 14 Q CA -0.687 55.010 55.803 -0.176 0.000 0.804 14 Q CB 1.682 30.386 28.738 -0.057 0.000 1.286 14 Q HN 0.151 nan 8.270 nan 0.000 0.448 15 F N 2.111 122.039 119.950 -0.036 0.000 2.389 15 F HA 0.081 4.607 4.527 -0.002 0.000 0.337 15 F C 1.543 177.376 175.800 0.056 0.000 1.112 15 F CA -0.647 57.373 58.000 0.034 0.000 1.192 15 F CB 0.596 39.719 39.000 0.205 0.000 1.185 15 F HN 0.592 nan 8.300 nan 0.000 0.552 16 N N -0.371 118.491 118.700 0.271 0.000 2.383 16 N HA -0.030 4.710 4.740 -0.001 0.000 0.192 16 N C -0.012 175.588 175.510 0.149 0.000 1.141 16 N CA 0.271 53.416 53.050 0.158 0.000 0.851 16 N CB 0.197 38.746 38.487 0.103 0.000 0.976 16 N HN 0.522 nan 8.380 nan 0.000 0.465 17 T N -2.453 112.223 114.554 0.203 0.000 2.900 17 T HA 0.517 4.866 4.350 -0.001 0.000 0.303 17 T C 0.248 175.136 174.700 0.313 0.000 1.142 17 T CA 0.028 62.245 62.100 0.196 0.000 1.007 17 T CB 0.992 69.942 68.868 0.138 0.000 1.156 17 T HN 0.212 nan 8.240 nan 0.000 0.490 18 N N 0.632 119.484 118.700 0.253 0.000 2.254 18 N HA 0.624 5.364 4.740 -0.001 0.000 0.190 18 N C 0.313 175.975 175.510 0.253 0.000 1.107 18 N CA 0.364 53.548 53.050 0.225 0.000 0.869 18 N CB 0.515 39.072 38.487 0.116 0.000 0.983 18 N HN 1.091 nan 8.380 nan 0.000 0.487 19 A N 0.093 123.108 122.820 0.325 0.000 2.491 19 A HA 0.709 5.029 4.320 -0.001 0.000 0.293 19 A C -1.526 176.217 177.584 0.264 0.000 1.047 19 A CA -0.311 51.898 52.037 0.287 0.000 0.735 19 A CB 0.790 19.881 19.000 0.153 0.000 1.281 19 A HN 0.247 nan 8.150 nan 0.000 0.398 20 I N 2.263 123.007 120.570 0.289 0.000 2.433 20 I HA 0.569 4.739 4.170 -0.001 0.000 0.292 20 I C 0.261 176.428 176.117 0.083 0.000 1.001 20 I CA -0.466 60.924 61.300 0.149 0.000 1.119 20 I CB 2.581 40.651 38.000 0.116 0.000 1.289 20 I HN 0.753 nan 8.210 nan 0.000 0.438 21 T N 2.864 117.434 114.554 0.027 0.000 2.841 21 T HA 0.696 5.045 4.350 -0.001 0.000 0.283 21 T C -0.666 173.954 174.700 -0.133 0.000 1.000 21 T CA -0.746 61.338 62.100 -0.028 0.000 0.977 21 T CB 1.809 70.686 68.868 0.014 0.000 0.979 21 T HN 0.175 nan 8.240 nan 0.000 0.446 22 V N 3.274 123.055 119.914 -0.221 0.000 2.384 22 V HA 0.336 4.455 4.120 -0.001 0.000 0.287 22 V C 0.313 176.337 176.094 -0.115 0.000 1.020 22 V CA -0.913 61.174 62.300 -0.355 0.000 0.850 22 V CB 1.363 32.849 31.823 -0.562 0.000 0.987 22 V HN 1.027 nan 8.190 nan 0.000 0.436 23 D N 4.385 124.770 120.400 -0.024 0.000 2.455 23 D HA 0.112 4.751 4.640 -0.001 0.000 0.241 23 D C 1.126 177.422 176.300 -0.006 0.000 1.138 23 D CA 0.499 54.502 54.000 0.004 0.000 0.877 23 D CB 1.642 42.462 40.800 0.033 0.000 1.187 23 D HN 0.675 nan 8.370 nan 0.000 0.451 24 K N 1.862 122.260 120.400 -0.003 0.000 2.442 24 K HA -0.117 4.203 4.320 -0.001 0.000 0.198 24 K C 1.929 178.531 176.600 0.002 0.000 1.042 24 K CA 1.564 57.850 56.287 -0.001 0.000 0.958 24 K CB -0.799 31.704 32.500 0.004 0.000 0.766 24 K HN 0.609 nan 8.250 nan 0.000 0.474 25 S N -0.556 115.147 115.700 0.005 0.000 2.474 25 S HA -0.031 4.438 4.470 -0.001 0.000 0.235 25 S C 1.163 175.765 174.600 0.003 0.000 0.997 25 S CA 0.352 58.554 58.200 0.004 0.000 0.949 25 S CB -1.104 62.099 63.200 0.004 0.000 0.766 25 S HN 0.533 nan 8.310 nan 0.000 0.517 26 c N 2.623 121.229 118.600 0.009 0.000 2.576 26 c HA 0.679 5.249 4.570 -0.001 0.000 0.401 26 c C 1.915 175.999 174.090 -0.010 0.000 1.314 26 c CA -0.018 56.316 56.329 0.009 0.000 1.855 26 c CB 0.255 42.800 42.510 0.057 0.000 2.537 26 c HN 0.708 nan 8.230 nan 0.000 0.578 27 K N 2.543 122.930 120.400 -0.021 0.000 2.166 27 K HA 0.026 4.345 4.320 -0.001 0.000 0.201 27 K C 0.810 177.381 176.600 -0.049 0.000 1.052 27 K CA 1.096 57.368 56.287 -0.026 0.000 0.969 27 K CB -0.104 32.382 32.500 -0.023 0.000 0.761 27 K HN 0.927 nan 8.250 nan 0.000 0.459 28 Q N -2.401 117.352 119.800 -0.078 0.000 2.451 28 Q HA 0.748 5.088 4.340 -0.001 0.000 0.281 28 Q C -1.391 174.504 176.000 -0.174 0.000 1.099 28 Q CA -1.029 54.683 55.803 -0.152 0.000 0.806 28 Q CB 1.847 30.506 28.738 -0.131 0.000 1.419 28 Q HN 0.188 nan 8.270 nan 0.000 0.427 29 F N 0.345 119.935 119.950 -0.600 0.000 2.578 29 F HA 0.586 5.112 4.527 -0.002 0.000 0.311 29 F C -1.377 174.075 175.800 -0.580 0.000 1.094 29 F CA -0.274 57.358 58.000 -0.614 0.000 0.923 29 F CB 2.761 41.294 39.000 -0.778 0.000 1.230 29 F HN 0.651 nan 8.300 nan 0.000 0.450 30 T N 4.840 118.839 114.554 -0.924 0.000 2.824 30 T HA 0.567 4.917 4.350 -0.001 0.000 0.282 30 T C -1.189 173.069 174.700 -0.737 0.000 0.993 30 T CA -0.568 61.164 62.100 -0.614 0.000 0.967 30 T CB 1.616 70.218 68.868 -0.443 0.000 0.960 30 T HN 0.331 nan 8.240 nan 0.000 0.441 31 V N 4.608 124.212 119.914 -0.516 0.000 2.398 31 V HA 0.403 4.522 4.120 -0.001 0.000 0.286 31 V C -0.212 175.614 176.094 -0.447 0.000 1.026 31 V CA -1.016 60.917 62.300 -0.612 0.000 0.868 31 V CB 1.288 32.454 31.823 -1.095 0.000 0.982 31 V HN 0.777 nan 8.190 nan 0.000 0.443 32 N N 4.720 123.199 118.700 -0.368 0.000 2.546 32 N HA 0.363 5.102 4.740 -0.001 0.000 0.238 32 N C -0.797 174.602 175.510 -0.186 0.000 0.984 32 N CA -0.411 52.500 53.050 -0.232 0.000 0.935 32 N CB 2.029 40.404 38.487 -0.186 0.000 1.122 32 N HN 0.511 nan 8.380 nan 0.000 0.510 33 L N 2.204 123.351 121.223 -0.127 0.000 2.312 33 L HA 0.459 4.799 4.340 -0.001 0.000 0.281 33 L C 0.343 177.246 176.870 0.055 0.000 1.070 33 L CA 0.031 54.858 54.840 -0.022 0.000 0.805 33 L CB 0.881 42.980 42.059 0.067 0.000 1.174 33 L HN 0.553 nan 8.230 nan 0.000 0.434 34 S N 2.686 118.445 115.700 0.098 0.000 2.732 34 S HA 0.594 5.063 4.470 -0.001 0.000 0.293 34 S C -0.937 173.805 174.600 0.236 0.000 1.159 34 S CA -0.630 57.654 58.200 0.140 0.000 0.847 34 S CB 1.519 64.771 63.200 0.086 0.000 1.169 34 S HN 0.774 nan 8.310 nan 0.000 0.501 35 H N 1.033 120.175 119.070 0.119 0.000 2.699 35 H HA 0.494 5.048 4.556 -0.002 0.000 0.256 35 H C -3.249 172.141 175.328 0.102 0.000 1.376 35 H CA -1.798 54.343 56.048 0.155 0.000 1.549 35 H CB 0.611 30.480 29.762 0.177 0.000 1.686 35 H HN 0.383 nan 8.280 nan 0.000 0.550 36 P HA 0.376 nan 4.420 nan 0.000 0.268 36 P C 0.481 177.960 177.300 0.298 0.000 1.208 36 P CA 1.169 64.394 63.100 0.209 0.000 0.777 36 P CB 0.912 32.693 31.700 0.135 0.000 0.875 37 G N 1.792 110.687 108.800 0.159 0.000 2.331 37 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.479 37 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.479 37 G C -0.236 174.687 174.900 0.038 0.000 1.262 37 G CA 0.040 45.216 45.100 0.127 0.000 1.029 37 G HN 0.645 nan 8.290 nan 0.000 0.487 38 N N -1.359 117.354 118.700 0.022 0.000 2.143 38 N HA 0.309 5.048 4.740 -0.001 0.000 0.222 38 N C 0.459 175.945 175.510 -0.040 0.000 1.264 38 N CA -0.083 52.958 53.050 -0.016 0.000 0.897 38 N CB 0.435 38.923 38.487 0.002 0.000 1.092 38 N HN 0.593 nan 8.380 nan 0.000 0.516 39 L N 1.604 122.803 121.223 -0.039 0.000 2.375 39 L HA 0.550 4.890 4.340 -0.001 0.000 0.271 39 L C -2.056 174.751 176.870 -0.105 0.000 1.107 39 L CA -2.029 52.791 54.840 -0.033 0.000 0.806 39 L CB 1.190 43.267 42.059 0.029 0.000 1.146 39 L HN 0.040 nan 8.230 nan 0.000 0.447 40 P HA 0.120 nan 4.420 nan 0.000 0.278 40 P C -0.191 177.095 177.300 -0.023 0.000 1.266 40 P CA -0.696 62.368 63.100 -0.059 0.000 0.807 40 P CB 1.243 32.925 31.700 -0.029 0.000 1.094 41 K N 1.052 121.445 120.400 -0.012 0.000 2.103 41 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 41 K C 1.610 178.245 176.600 0.060 0.000 1.048 41 K CA 1.949 58.255 56.287 0.031 0.000 0.930 41 K CB -0.352 32.163 32.500 0.026 0.000 0.716 41 K HN 0.426 nan 8.250 nan 0.000 0.444 42 N N 0.216 118.942 118.700 0.042 0.000 2.457 42 N HA -0.121 4.619 4.740 -0.001 0.000 0.180 42 N C 1.436 176.998 175.510 0.086 0.000 1.050 42 N CA 1.191 54.277 53.050 0.060 0.000 0.906 42 N CB 0.154 38.659 38.487 0.031 0.000 0.968 42 N HN 0.184 nan 8.380 nan 0.000 0.445 43 V N -1.585 118.373 119.914 0.073 0.000 3.307 43 V HA 0.387 4.506 4.120 -0.001 0.000 0.244 43 V C 0.501 176.663 176.094 0.114 0.000 1.196 43 V CA 0.464 62.813 62.300 0.081 0.000 1.132 43 V CB -0.046 31.810 31.823 0.055 0.000 0.875 43 V HN 0.208 nan 8.190 nan 0.000 0.468 44 M N 1.665 121.329 119.600 0.106 0.000 3.731 44 M HA 0.591 5.070 4.480 -0.001 0.000 0.442 44 M C 0.158 176.481 176.300 0.039 0.000 1.776 44 M CA -0.210 55.163 55.300 0.122 0.000 0.646 44 M CB 0.116 32.767 32.600 0.084 0.000 1.439 44 M HN 0.251 nan 8.290 nan 0.000 0.523 45 G N 0.628 109.472 108.800 0.072 0.000 2.442 45 G HA2 0.444 4.404 3.960 -0.001 0.000 0.249 45 G HA3 0.444 4.404 3.960 -0.001 0.000 0.249 45 G C -0.853 174.033 174.900 -0.023 0.000 1.263 45 G CA -0.133 45.004 45.100 0.061 0.000 0.846 45 G HN 0.590 nan 8.290 nan 0.000 0.555 46 H N 0.495 119.742 119.070 0.295 0.000 2.622 46 H HA 0.393 4.949 4.556 -0.000 0.000 0.363 46 H C -0.079 175.408 175.328 0.265 0.000 1.151 46 H CA -0.773 55.415 56.048 0.232 0.000 1.184 46 H CB 2.302 32.135 29.762 0.118 0.000 1.643 46 H HN 0.693 nan 8.280 nan 0.000 0.531 47 N N 0.224 119.177 118.700 0.420 0.000 2.577 47 N HA 0.267 5.006 4.740 -0.001 0.000 0.285 47 N C -1.530 174.275 175.510 0.491 0.000 1.309 47 N CA -0.975 52.309 53.050 0.390 0.000 0.798 47 N CB 1.757 40.422 38.487 0.296 0.000 1.463 47 N HN 0.626 nan 8.380 nan 0.000 0.518 48 W N 0.660 122.088 121.300 0.214 0.000 2.619 48 W HA 0.691 5.350 4.660 -0.001 0.000 0.327 48 W C -1.976 174.540 176.519 -0.005 0.000 1.027 48 W CA -0.536 56.882 57.345 0.122 0.000 1.233 48 W CB 1.219 30.689 29.460 0.016 0.000 1.370 48 W HN 0.364 nan 8.180 nan 0.000 0.453 49 V N 7.394 126.905 119.914 -0.672 0.000 2.709 49 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 49 V C -1.162 174.164 176.094 -1.280 0.000 1.062 49 V CA -1.011 60.821 62.300 -0.780 0.000 0.901 49 V CB 1.537 32.890 31.823 -0.783 0.000 1.003 49 V HN 0.417 nan 8.190 nan 0.000 0.425 50 L N 4.613 125.354 121.223 -0.803 0.000 2.333 50 L HA 0.931 5.271 4.340 -0.001 0.000 0.280 50 L C -0.006 176.749 176.870 -0.191 0.000 1.004 50 L CA 0.515 55.012 54.840 -0.573 0.000 0.820 50 L CB 1.752 43.483 42.059 -0.547 0.000 1.247 50 L HN 0.969 nan 8.230 nan 0.000 0.416 51 S N 1.170 116.913 115.700 0.071 0.000 2.656 51 S HA 0.687 5.157 4.470 -0.001 0.000 0.273 51 S C -0.325 174.437 174.600 0.270 0.000 1.168 51 S CA -0.181 58.143 58.200 0.207 0.000 0.817 51 S CB 0.954 64.318 63.200 0.273 0.000 1.146 51 S HN 0.884 nan 8.310 nan 0.000 0.475 52 T N -0.939 113.717 114.554 0.169 0.000 2.855 52 T HA 0.514 4.864 4.350 -0.001 0.000 0.314 52 T C 1.672 176.351 174.700 -0.035 0.000 1.077 52 T CA -0.110 61.966 62.100 -0.040 0.000 1.095 52 T CB 0.211 69.003 68.868 -0.127 0.000 0.987 52 T HN 1.412 nan 8.240 nan 0.000 0.546 53 A N 1.765 124.521 122.820 -0.108 0.000 1.940 53 A HA 0.144 4.464 4.320 -0.001 0.000 0.219 53 A C 2.661 180.180 177.584 -0.110 0.000 1.176 53 A CA 1.799 53.774 52.037 -0.103 0.000 0.631 53 A CB -1.487 17.446 19.000 -0.111 0.000 0.814 53 A HN 1.282 nan 8.150 nan 0.000 0.446 54 A N -0.549 122.212 122.820 -0.098 0.000 1.969 54 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 54 A C 1.631 179.170 177.584 -0.074 0.000 1.169 54 A CA 1.706 53.693 52.037 -0.083 0.000 0.635 54 A CB -0.349 18.608 19.000 -0.071 0.000 0.810 54 A HN 0.421 nan 8.150 nan 0.000 0.445 55 D N -1.112 119.254 120.400 -0.056 0.000 2.348 55 D HA -0.011 4.628 4.640 -0.001 0.000 0.211 55 D C 1.732 177.992 176.300 -0.066 0.000 0.998 55 D CA 0.537 54.518 54.000 -0.032 0.000 0.873 55 D CB -0.152 40.660 40.800 0.020 0.000 0.925 55 D HN 0.552 nan 8.370 nan 0.000 0.524 56 M N 0.382 119.886 119.600 -0.160 0.000 2.080 56 M HA -0.279 4.200 4.480 -0.001 0.000 0.260 56 M C 2.158 178.237 176.300 -0.368 0.000 1.068 56 M CA 1.656 56.695 55.300 -0.435 0.000 1.109 56 M CB 0.018 32.210 32.600 -0.679 0.000 1.342 56 M HN -0.113 nan 8.290 nan 0.000 0.405 57 Q N -0.473 119.179 119.800 -0.246 0.000 2.061 57 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 57 Q C 1.893 177.826 176.000 -0.112 0.000 0.984 57 Q CA 2.061 57.758 55.803 -0.177 0.000 0.846 57 Q CB -0.477 28.183 28.738 -0.129 0.000 0.902 57 Q HN 0.715 nan 8.270 nan 0.000 0.421 58 G N -0.255 108.498 108.800 -0.077 0.000 2.408 58 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 58 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 58 G C 1.414 176.306 174.900 -0.014 0.000 1.150 58 G CA 0.856 45.934 45.100 -0.038 0.000 0.776 58 G HN 0.296 nan 8.290 nan 0.000 0.542 59 V N 0.516 120.430 119.914 0.000 0.000 2.295 59 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 59 V C 3.011 179.149 176.094 0.075 0.000 1.049 59 V CA 1.544 63.887 62.300 0.071 0.000 1.024 59 V CB -0.379 31.562 31.823 0.196 0.000 0.648 59 V HN 0.251 nan 8.190 nan 0.000 0.447 60 V N -0.382 119.541 119.914 0.016 0.000 2.307 60 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 60 V C 2.569 178.662 176.094 -0.002 0.000 1.045 60 V CA 2.616 64.924 62.300 0.014 0.000 1.024 60 V CB -0.929 30.843 31.823 -0.085 0.000 0.651 60 V HN 0.596 nan 8.190 nan 0.000 0.449 61 T N -0.199 114.341 114.554 -0.024 0.000 2.674 61 T HA -0.199 4.151 4.350 -0.001 0.000 0.265 61 T C 1.659 176.363 174.700 0.006 0.000 1.039 61 T CA 1.822 63.912 62.100 -0.017 0.000 1.150 61 T CB -0.409 68.443 68.868 -0.027 0.000 0.864 61 T HN 0.467 nan 8.240 nan 0.000 0.427 62 D N 0.678 121.086 120.400 0.013 0.000 2.178 62 D HA -0.009 4.631 4.640 -0.001 0.000 0.201 62 D C 2.301 178.626 176.300 0.042 0.000 0.980 62 D CA 1.068 55.082 54.000 0.022 0.000 0.842 62 D CB -0.759 40.052 40.800 0.018 0.000 0.948 62 D HN 0.480 nan 8.370 nan 0.000 0.472 63 G N 0.611 109.446 108.800 0.058 0.000 2.402 63 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 63 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 63 G C 1.521 176.514 174.900 0.155 0.000 1.162 63 G CA 0.514 45.672 45.100 0.097 0.000 0.777 63 G HN 0.097 nan 8.290 nan 0.000 0.539 64 M N 1.372 121.034 119.600 0.103 0.000 2.159 64 M HA 0.081 4.561 4.480 -0.001 0.000 0.263 64 M C 2.942 179.318 176.300 0.126 0.000 1.063 64 M CA 1.008 56.375 55.300 0.113 0.000 1.110 64 M CB -1.353 31.238 32.600 -0.015 0.000 1.374 64 M HN 0.307 nan 8.290 nan 0.000 0.411 65 A N -0.458 122.405 122.820 0.072 0.000 2.019 65 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 65 A C 2.430 180.047 177.584 0.054 0.000 1.164 65 A CA 1.905 53.974 52.037 0.053 0.000 0.644 65 A CB -0.633 18.386 19.000 0.030 0.000 0.805 65 A HN 0.509 nan 8.150 nan 0.000 0.449 66 S N -1.309 114.428 115.700 0.063 0.000 2.446 66 S HA 0.394 4.863 4.470 -0.001 0.000 0.225 66 S C 1.224 175.828 174.600 0.006 0.000 1.016 66 S CA 0.690 58.908 58.200 0.029 0.000 0.943 66 S CB -0.395 62.817 63.200 0.020 0.000 0.786 66 S HN 1.671 nan 8.310 nan 0.000 0.508 67 G N 1.192 110.023 108.800 0.052 0.000 2.760 67 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.246 67 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.246 67 G C 0.196 174.795 174.900 -0.503 0.000 1.359 67 G CA -0.191 44.868 45.100 -0.069 0.000 0.861 67 G HN 0.321 nan 8.290 nan 0.000 0.541 68 L N -0.412 120.415 121.223 -0.661 0.000 2.042 68 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 68 L C 2.104 178.714 176.870 -0.432 0.000 1.076 68 L CA 3.164 57.499 54.840 -0.841 0.000 0.749 68 L CB -0.630 41.180 42.059 -0.416 0.000 0.893 68 L HN 0.689 nan 8.230 nan 0.000 0.432 69 D N -1.178 119.077 120.400 -0.242 0.000 2.363 69 D HA -0.066 4.573 4.640 -0.001 0.000 0.220 69 D C 1.090 177.323 176.300 -0.111 0.000 0.994 69 D CA 0.557 54.473 54.000 -0.140 0.000 0.890 69 D CB 0.163 40.911 40.800 -0.086 0.000 0.906 69 D HN 0.155 nan 8.370 nan 0.000 0.530 70 K N 0.602 120.917 120.400 -0.142 0.000 2.498 70 K HA 0.083 4.402 4.320 -0.001 0.000 0.207 70 K C -0.328 176.214 176.600 -0.096 0.000 1.033 70 K CA -0.050 56.184 56.287 -0.088 0.000 1.138 70 K CB 0.612 33.074 32.500 -0.064 0.000 0.860 70 K HN 0.073 nan 8.250 nan 0.000 0.490 71 D N 0.486 120.797 120.400 -0.149 0.000 2.945 71 D HA -0.221 4.418 4.640 -0.001 0.000 0.225 71 D C -0.730 175.578 176.300 0.014 0.000 1.158 71 D CA 0.604 54.559 54.000 -0.074 0.000 0.805 71 D CB -1.354 39.469 40.800 0.038 0.000 1.098 71 D HN 0.326 nan 8.370 nan 0.000 0.426 72 Y N -2.421 117.879 120.300 -0.000 0.000 3.305 72 Y HA -0.257 4.294 4.550 0.002 0.000 0.212 72 Y C 0.452 176.344 175.900 -0.013 0.000 1.248 72 Y CA 0.637 58.734 58.100 -0.006 0.000 1.359 72 Y CB -1.761 36.696 38.460 -0.005 0.000 1.407 72 Y HN 0.326 nan 8.280 nan 0.000 0.572 73 L N -0.108 121.152 121.223 0.061 0.000 2.431 73 L HA 0.391 4.730 4.340 -0.001 0.000 0.266 73 L C 0.176 177.032 176.870 -0.024 0.000 0.978 73 L CA -1.163 53.670 54.840 -0.013 0.000 0.822 73 L CB 2.186 44.148 42.059 -0.161 0.000 1.310 73 L HN 0.037 nan 8.230 nan 0.000 0.409 74 K N 3.631 124.025 120.400 -0.011 0.000 2.416 74 K HA 0.234 4.553 4.320 -0.001 0.000 0.283 74 K C -2.295 174.290 176.600 -0.025 0.000 1.037 74 K CA -1.222 55.060 56.287 -0.008 0.000 0.995 74 K CB 0.735 33.238 32.500 0.006 0.000 0.938 74 K HN 0.161 nan 8.250 nan 0.000 0.475 75 P HA -0.047 nan 4.420 nan 0.000 0.265 75 P C -1.108 176.197 177.300 0.008 0.000 1.193 75 P CA 0.421 63.518 63.100 -0.004 0.000 0.765 75 P CB 0.393 32.096 31.700 0.005 0.000 0.823 76 D N -0.673 119.740 120.400 0.023 0.000 2.870 76 D HA -0.173 4.466 4.640 -0.001 0.000 0.228 76 D C -0.142 176.175 176.300 0.029 0.000 1.147 76 D CA 0.941 54.961 54.000 0.035 0.000 0.757 76 D CB -1.141 39.677 40.800 0.030 0.000 1.091 76 D HN 0.456 nan 8.370 nan 0.000 0.429 77 D N 0.739 121.152 120.400 0.021 0.000 2.346 77 D HA 0.089 4.728 4.640 -0.001 0.000 0.260 77 D C 1.297 177.620 176.300 0.039 0.000 1.252 77 D CA 0.347 54.361 54.000 0.023 0.000 0.895 77 D CB 0.757 41.563 40.800 0.011 0.000 1.097 77 D HN 0.141 nan 8.370 nan 0.000 0.489 78 S N 3.622 119.345 115.700 0.038 0.000 2.561 78 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 78 S C 1.482 176.111 174.600 0.049 0.000 0.977 78 S CA 0.160 58.386 58.200 0.044 0.000 0.926 78 S CB 0.061 63.284 63.200 0.038 0.000 0.769 78 S HN 0.473 nan 8.310 nan 0.000 0.533 79 R N 0.549 121.079 120.500 0.050 0.000 2.236 79 R HA 0.200 4.539 4.340 -0.001 0.000 0.208 79 R C -0.212 176.132 176.300 0.074 0.000 1.036 79 R CA 0.280 56.416 56.100 0.060 0.000 1.001 79 R CB -0.093 30.242 30.300 0.058 0.000 0.896 79 R HN 0.288 nan 8.270 nan 0.000 0.464 80 V N 2.504 122.458 119.914 0.066 0.000 2.389 80 V HA 0.019 4.139 4.120 -0.001 0.000 0.264 80 V C 1.546 177.673 176.094 0.055 0.000 1.049 80 V CA -0.012 62.325 62.300 0.061 0.000 0.932 80 V CB 1.079 32.938 31.823 0.061 0.000 1.011 80 V HN 0.199 nan 8.190 nan 0.000 0.475 81 I N 3.420 123.990 120.570 -0.000 0.000 2.252 81 I HA 0.050 4.220 4.170 -0.001 0.000 0.245 81 I C 1.072 177.160 176.117 -0.048 0.000 1.102 81 I CA 1.358 62.624 61.300 -0.057 0.000 1.385 81 I CB -0.227 37.643 38.000 -0.215 0.000 1.064 81 I HN 0.718 nan 8.210 nan 0.000 0.414 82 A N 0.119 122.915 122.820 -0.041 0.000 2.594 82 A HA 0.629 4.949 4.320 -0.001 0.000 0.296 82 A C -1.126 176.559 177.584 0.168 0.000 1.061 82 A CA -0.485 51.593 52.037 0.068 0.000 0.689 82 A CB 1.135 20.178 19.000 0.070 0.000 1.280 82 A HN 0.547 nan 8.150 nan 0.000 0.406 83 H N -1.356 117.801 119.070 0.144 0.000 3.046 83 H HA 0.781 5.338 4.556 0.002 0.000 0.361 83 H C -0.183 175.264 175.328 0.199 0.000 1.235 83 H CA -0.140 56.004 56.048 0.159 0.000 1.146 83 H CB 0.985 30.785 29.762 0.062 0.000 1.859 83 H HN 0.847 nan 8.280 nan 0.000 0.548 84 T N -0.858 113.867 114.554 0.284 0.000 2.824 84 T HA 0.339 4.688 4.350 -0.001 0.000 0.277 84 T C 0.309 175.199 174.700 0.316 0.000 0.975 84 T CA -0.914 61.302 62.100 0.193 0.000 0.966 84 T CB 0.993 69.995 68.868 0.224 0.000 1.054 84 T HN 0.907 nan 8.240 nan 0.000 0.533 85 K N -0.052 120.477 120.400 0.215 0.000 2.118 85 K HA 0.450 4.769 4.320 -0.001 0.000 0.240 85 K C -0.380 176.345 176.600 0.208 0.000 1.035 85 K CA -0.982 55.431 56.287 0.210 0.000 0.899 85 K CB 0.199 32.779 32.500 0.134 0.000 1.085 85 K HN 0.432 nan 8.250 nan 0.000 0.498 86 L N 2.193 123.520 121.223 0.173 0.000 2.367 86 L HA 0.313 4.653 4.340 -0.001 0.000 0.275 86 L C -0.430 176.537 176.870 0.161 0.000 1.129 86 L CA -0.039 54.912 54.840 0.185 0.000 0.839 86 L CB 0.414 42.562 42.059 0.148 0.000 1.133 86 L HN 0.678 nan 8.230 nan 0.000 0.453 87 I N 1.666 122.359 120.570 0.206 0.000 2.569 87 I HA 0.868 5.037 4.170 -0.001 0.000 0.296 87 I C 0.244 176.483 176.117 0.204 0.000 1.028 87 I CA -0.627 60.784 61.300 0.184 0.000 1.082 87 I CB 1.848 39.972 38.000 0.206 0.000 1.264 87 I HN 0.597 nan 8.210 nan 0.000 0.429 88 G N 2.504 111.340 108.800 0.062 0.000 2.557 88 G HA2 0.488 4.448 3.960 -0.001 0.000 0.302 88 G HA3 0.488 4.448 3.960 -0.001 0.000 0.302 88 G C -0.311 174.344 174.900 -0.407 0.000 1.311 88 G CA -0.511 44.513 45.100 -0.127 0.000 1.030 88 G HN 0.942 nan 8.290 nan 0.000 0.509 89 S N -1.437 113.814 115.700 -0.748 0.000 2.558 89 S HA 0.401 4.871 4.470 -0.001 0.000 0.288 89 S C 1.464 175.942 174.600 -0.203 0.000 1.318 89 S CA 0.758 58.580 58.200 -0.630 0.000 1.056 89 S CB 0.795 63.741 63.200 -0.422 0.000 0.853 89 S HN 2.483 nan 8.310 nan 0.000 0.505 90 G N 1.938 110.694 108.800 -0.073 0.000 2.284 90 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.247 90 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.247 90 G C -0.073 174.833 174.900 0.011 0.000 1.012 90 G CA 0.356 45.447 45.100 -0.014 0.000 0.618 90 G HN 0.835 nan 8.290 nan 0.000 0.521 91 E N 0.399 120.608 120.200 0.016 0.000 2.342 91 E HA 0.656 5.006 4.350 -0.001 0.000 0.257 91 E C 0.052 176.696 176.600 0.074 0.000 1.150 91 E CA -0.150 56.274 56.400 0.039 0.000 0.926 91 E CB 0.754 30.478 29.700 0.039 0.000 1.074 91 E HN 0.321 nan 8.360 nan 0.000 0.449 92 K N 0.720 121.155 120.400 0.058 0.000 2.502 92 K HA 0.398 4.718 4.320 -0.001 0.000 0.257 92 K C -1.569 175.058 176.600 0.045 0.000 0.938 92 K CA -0.778 55.541 56.287 0.053 0.000 0.819 92 K CB 2.008 34.522 32.500 0.022 0.000 1.333 92 K HN 0.338 nan 8.250 nan 0.000 0.434 93 D N 0.029 120.453 120.400 0.039 0.000 2.837 93 D HA 0.338 4.978 4.640 -0.001 0.000 0.220 93 D C -1.510 174.778 176.300 -0.020 0.000 1.236 93 D CA -0.210 53.803 54.000 0.022 0.000 0.838 93 D CB 2.141 42.977 40.800 0.059 0.000 1.647 93 D HN 0.331 nan 8.370 nan 0.000 0.486 94 S N 0.713 116.384 115.700 -0.048 0.000 2.537 94 S HA 0.739 5.208 4.470 -0.001 0.000 0.301 94 S C -1.054 173.496 174.600 -0.083 0.000 1.092 94 S CA -0.725 57.415 58.200 -0.100 0.000 1.048 94 S CB 1.892 65.023 63.200 -0.115 0.000 1.053 94 S HN 0.368 nan 8.310 nan 0.000 0.501 95 V N 2.592 122.442 119.914 -0.106 0.000 2.789 95 V HA 0.726 4.846 4.120 -0.001 0.000 0.311 95 V C -0.870 175.201 176.094 -0.038 0.000 1.073 95 V CA -0.105 62.169 62.300 -0.042 0.000 0.921 95 V CB 2.249 34.096 31.823 0.041 0.000 1.009 95 V HN 0.918 nan 8.190 nan 0.000 0.426 96 T N 7.355 121.907 114.554 -0.003 0.000 2.856 96 T HA 0.774 5.123 4.350 -0.001 0.000 0.283 96 T C -0.952 173.813 174.700 0.109 0.000 1.008 96 T CA -0.117 61.960 62.100 -0.037 0.000 0.997 96 T CB 1.134 69.944 68.868 -0.097 0.000 0.992 96 T HN 0.720 nan 8.240 nan 0.000 0.454 97 F N -0.245 119.723 119.950 0.031 0.000 2.613 97 F HA 0.700 5.226 4.527 -0.000 0.000 0.314 97 F C -0.681 175.145 175.800 0.043 0.000 1.075 97 F CA -1.513 56.513 58.000 0.044 0.000 0.945 97 F CB 0.917 39.958 39.000 0.069 0.000 1.310 97 F HN 0.291 nan 8.300 nan 0.000 0.467 98 D N 1.606 122.117 120.400 0.185 0.000 2.339 98 D HA 0.154 4.794 4.640 -0.001 0.000 0.256 98 D C 0.984 177.384 176.300 0.166 0.000 1.214 98 D CA 0.013 54.068 54.000 0.092 0.000 0.877 98 D CB 1.791 42.645 40.800 0.090 0.000 1.111 98 D HN 0.460 nan 8.370 nan 0.000 0.478 99 V N 3.510 123.449 119.914 0.041 0.000 2.594 99 V HA -0.222 3.898 4.120 -0.001 0.000 0.253 99 V C 2.362 178.501 176.094 0.074 0.000 1.069 99 V CA 1.978 64.320 62.300 0.071 0.000 1.082 99 V CB -0.693 31.118 31.823 -0.020 0.000 0.680 99 V HN 0.726 nan 8.190 nan 0.000 0.469 100 S N -0.372 115.363 115.700 0.058 0.000 2.547 100 S HA -0.128 4.342 4.470 -0.001 0.000 0.235 100 S C 1.683 176.318 174.600 0.058 0.000 0.980 100 S CA 0.629 58.859 58.200 0.050 0.000 0.941 100 S CB -0.308 62.915 63.200 0.039 0.000 0.763 100 S HN 0.491 nan 8.310 nan 0.000 0.532 101 K N 1.003 121.447 120.400 0.074 0.000 2.432 101 K HA 0.262 4.581 4.320 -0.001 0.000 0.196 101 K C 0.328 176.921 176.600 -0.011 0.000 1.038 101 K CA 0.122 56.438 56.287 0.048 0.000 0.986 101 K CB -0.395 32.137 32.500 0.054 0.000 0.782 101 K HN 0.499 nan 8.250 nan 0.000 0.485 102 L N 2.764 123.957 121.223 -0.051 0.000 2.278 102 L HA 0.147 4.486 4.340 -0.001 0.000 0.287 102 L C 0.213 177.146 176.870 0.106 0.000 1.072 102 L CA -0.468 54.282 54.840 -0.150 0.000 0.819 102 L CB 0.540 42.473 42.059 -0.211 0.000 1.176 102 L HN -0.263 nan 8.230 nan 0.000 0.435 103 K N 2.853 123.423 120.400 0.284 0.000 2.110 103 K HA 0.311 4.631 4.320 -0.001 0.000 0.263 103 K C -0.058 176.651 176.600 0.181 0.000 0.975 103 K CA -0.884 55.520 56.287 0.195 0.000 0.895 103 K CB 1.240 33.841 32.500 0.168 0.000 1.060 103 K HN 0.327 nan 8.250 nan 0.000 0.448 104 E N 0.332 120.595 120.200 0.105 0.000 2.452 104 E HA 0.047 4.397 4.350 -0.001 0.000 0.261 104 E C 0.995 177.625 176.600 0.050 0.000 0.987 104 E CA 1.149 57.594 56.400 0.074 0.000 0.926 104 E CB 0.356 30.085 29.700 0.048 0.000 0.934 104 E HN 0.805 nan 8.360 nan 0.000 0.452 105 G N 3.132 111.952 108.800 0.034 0.000 2.199 105 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.254 105 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.254 105 G C 0.427 175.302 174.900 -0.041 0.000 0.982 105 G CA 0.602 45.702 45.100 0.000 0.000 0.632 105 G HN 0.471 nan 8.290 nan 0.000 0.529 106 E N 0.540 120.702 120.200 -0.063 0.000 2.318 106 E HA 0.611 4.960 4.350 -0.001 0.000 0.265 106 E C 0.201 176.587 176.600 -0.357 0.000 1.069 106 E CA -0.509 55.742 56.400 -0.248 0.000 0.893 106 E CB 0.631 30.116 29.700 -0.359 0.000 1.076 106 E HN 0.343 nan 8.360 nan 0.000 0.414 107 Q N 2.901 122.434 119.800 -0.445 0.000 2.347 107 Q HA 0.253 4.593 4.340 -0.001 0.000 0.262 107 Q C -1.440 174.280 176.000 -0.467 0.000 0.980 107 Q CA -0.623 54.993 55.803 -0.313 0.000 0.867 107 Q CB 0.486 29.118 28.738 -0.176 0.000 1.242 107 Q HN 0.520 nan 8.270 nan 0.000 0.453 108 Y N 2.851 123.153 120.300 0.004 0.000 2.360 108 Y HA 0.465 5.014 4.550 -0.002 0.000 0.337 108 Y C 0.134 176.045 175.900 0.017 0.000 1.039 108 Y CA -0.704 57.401 58.100 0.008 0.000 1.109 108 Y CB 1.388 39.850 38.460 0.003 0.000 1.201 108 Y HN 0.461 nan 8.280 nan 0.000 0.458 109 M N 4.576 124.284 119.600 0.180 0.000 2.535 109 M HA 0.407 4.887 4.480 -0.001 0.000 0.314 109 M C -0.968 175.415 176.300 0.138 0.000 1.153 109 M CA -0.966 54.402 55.300 0.113 0.000 0.924 109 M CB 1.729 34.373 32.600 0.075 0.000 1.710 109 M HN 0.624 nan 8.290 nan 0.000 0.451 110 F N 1.530 121.445 119.950 -0.058 0.000 2.492 110 F HA 0.963 5.489 4.527 -0.002 0.000 0.327 110 F C -1.082 174.625 175.800 -0.156 0.000 1.079 110 F CA -1.135 56.569 58.000 -0.493 0.000 0.967 110 F CB 1.144 39.617 39.000 -0.879 0.000 1.169 110 F HN 0.522 nan 8.300 nan 0.000 0.472 111 F N 0.390 120.261 119.950 -0.131 0.000 2.741 111 F HA 0.563 5.088 4.527 -0.004 0.000 0.311 111 F C -1.557 174.383 175.800 0.233 0.000 1.149 111 F CA -1.939 56.120 58.000 0.098 0.000 0.930 111 F CB 0.405 39.392 39.000 -0.022 0.000 1.312 111 F HN 0.859 nan 8.300 nan 0.000 0.450 112 C N 1.955 121.549 119.300 0.490 0.000 2.341 112 C HA 0.565 5.025 4.460 -0.001 0.000 0.338 112 C C 1.692 176.868 174.990 0.310 0.000 1.257 112 C CA 0.672 59.898 59.018 0.346 0.000 1.883 112 C CB 0.608 28.494 27.740 0.244 0.000 2.334 112 C HN 1.088 nan 8.230 nan 0.000 0.524 113 T N 2.358 117.053 114.554 0.236 0.000 2.770 113 T HA 0.026 4.376 4.350 -0.001 0.000 0.263 113 T C -0.729 173.935 174.700 -0.060 0.000 1.039 113 T CA 1.568 63.767 62.100 0.165 0.000 1.142 113 T CB -1.266 67.708 68.868 0.176 0.000 0.868 113 T HN 0.715 nan 8.240 nan 0.000 0.435 114 P HA 0.075 nan 4.420 nan 0.000 0.225 114 P C 0.027 177.037 177.300 -0.484 0.000 1.156 114 P CA 0.977 63.728 63.100 -0.582 0.000 0.787 114 P CB -0.144 30.995 31.700 -0.935 0.000 0.802 115 H N 0.076 119.124 119.070 -0.037 0.000 2.670 115 H HA 0.356 4.914 4.556 0.002 0.000 0.361 115 H C -2.107 173.206 175.328 -0.024 0.000 1.169 115 H CA -2.529 53.503 56.048 -0.027 0.000 1.198 115 H CB 1.105 30.868 29.762 0.002 0.000 1.700 115 H HN -0.110 nan 8.280 nan 0.000 0.542 116 P HA 0.134 nan 4.420 nan 0.000 0.238 116 P C -1.125 176.187 177.300 0.021 0.000 1.794 116 P CA 0.171 63.298 63.100 0.044 0.000 1.088 116 P CB -0.193 31.517 31.700 0.017 0.000 1.923 117 M N 3.468 123.093 119.600 0.041 0.000 2.271 117 M HA 0.443 4.922 4.480 -0.001 0.000 0.285 117 M C -0.206 176.230 176.300 0.226 0.000 1.059 117 M CA -0.322 54.988 55.300 0.017 0.000 0.940 117 M CB 3.455 35.847 32.600 -0.347 0.000 1.636 117 M HN 0.096 nan 8.290 nan 0.000 0.460 118 K N 1.180 121.701 120.400 0.203 0.000 2.615 118 K HA 0.972 5.292 4.320 -0.001 0.000 0.291 118 K C -1.189 175.218 176.600 -0.322 0.000 1.017 118 K CA -1.101 55.193 56.287 0.011 0.000 0.882 118 K CB 2.237 34.722 32.500 -0.026 0.000 1.522 118 K HN 0.759 nan 8.250 nan 0.000 0.412 119 G N 0.077 108.300 108.800 -0.962 0.000 2.548 119 G HA2 0.503 4.463 3.960 -0.001 0.000 0.301 119 G HA3 0.503 4.463 3.960 -0.001 0.000 0.301 119 G C -1.578 172.861 174.900 -0.769 0.000 1.349 119 G CA -0.640 43.878 45.100 -0.970 0.000 0.792 119 G HN 0.491 nan 8.290 nan 0.000 0.481 120 T N 0.107 114.517 114.554 -0.239 0.000 2.895 120 T HA 0.647 4.997 4.350 -0.001 0.000 0.283 120 T C -0.746 174.124 174.700 0.284 0.000 1.014 120 T CA -0.241 61.873 62.100 0.023 0.000 1.037 120 T CB 1.497 70.385 68.868 0.033 0.000 1.006 120 T HN 0.552 nan 8.240 nan 0.000 0.468 121 L N 3.234 124.624 121.223 0.279 0.000 2.381 121 L HA 0.754 5.094 4.340 -0.001 0.000 0.274 121 L C -0.379 176.603 176.870 0.187 0.000 0.988 121 L CA -0.303 54.699 54.840 0.271 0.000 0.824 121 L CB 1.647 43.886 42.059 0.300 0.000 1.263 121 L HN 0.838 nan 8.230 nan 0.000 0.410 122 T N 2.152 116.775 114.554 0.114 0.000 2.900 122 T HA 0.541 4.891 4.350 -0.001 0.000 0.295 122 T C -0.425 174.293 174.700 0.030 0.000 1.044 122 T CA -0.826 61.330 62.100 0.092 0.000 0.995 122 T CB 1.396 70.311 68.868 0.078 0.000 1.072 122 T HN 0.468 nan 8.240 nan 0.000 0.473 123 L N 2.345 123.593 121.223 0.041 0.000 2.367 123 L HA 0.393 4.732 4.340 -0.001 0.000 0.275 123 L C 1.184 178.058 176.870 0.008 0.000 1.129 123 L CA -0.778 54.064 54.840 0.004 0.000 0.839 123 L CB 0.835 42.909 42.059 0.024 0.000 1.133 123 L HN 0.710 nan 8.230 nan 0.000 0.453 124 K N 0.000 120.395 120.400 -0.008 0.000 2.780 124 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 124 K CA 0.000 56.290 56.287 0.004 0.000 0.838 124 K CB 0.000 32.501 32.500 0.002 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543