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 1sjh_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFDA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.269 176.600 -0.551 0.000 1.382 4 E CA 0.000 56.233 56.400 -0.278 0.000 0.976 4 E CB 0.000 29.540 29.700 -0.267 0.000 0.812 5 H N 0.426 119.458 119.070 -0.063 0.000 2.954 5 H HA 0.541 5.097 4.556 -0.000 0.000 0.361 5 H C -1.367 173.887 175.328 -0.123 0.000 1.122 5 H CA -0.673 55.295 56.048 -0.133 0.000 1.217 5 H CB 2.405 32.155 29.762 -0.019 0.000 1.776 5 H HN -0.056 nan 8.280 nan 0.000 0.533 6 V N 4.712 124.574 119.914 -0.086 0.000 2.577 6 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 6 V C 0.076 176.138 176.094 -0.053 0.000 1.042 6 V CA -0.575 61.691 62.300 -0.057 0.000 0.872 6 V CB 2.164 33.940 31.823 -0.080 0.000 0.998 6 V HN 0.526 nan 8.190 nan 0.000 0.423 7 I N 5.671 126.272 120.570 0.051 0.000 2.378 7 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 7 I C -0.707 175.402 176.117 -0.014 0.000 0.992 7 I CA -0.392 60.979 61.300 0.117 0.000 1.154 7 I CB 1.732 39.883 38.000 0.252 0.000 1.315 7 I HN 0.427 nan 8.210 nan 0.000 0.448 8 I N 5.785 126.294 120.570 -0.102 0.000 2.465 8 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 8 I C -0.350 175.429 176.117 -0.563 0.000 1.014 8 I CA -0.635 60.517 61.300 -0.247 0.000 1.093 8 I CB 2.036 39.938 38.000 -0.163 0.000 1.267 8 I HN 0.576 nan 8.210 nan 0.000 0.431 9 Q N 5.602 124.955 119.800 -0.746 0.000 2.368 9 Q HA 0.675 5.015 4.340 -0.000 0.000 0.256 9 Q C -1.260 174.355 176.000 -0.641 0.000 0.980 9 Q CA -0.587 54.519 55.803 -1.161 0.000 0.887 9 Q CB 1.541 29.584 28.738 -1.158 0.000 1.221 9 Q HN 0.809 nan 8.270 nan 0.000 0.458 10 A N 4.675 127.162 122.820 -0.555 0.000 2.331 10 A HA 0.630 4.949 4.320 -0.000 0.000 0.320 10 A C -1.084 176.339 177.584 -0.269 0.000 1.138 10 A CA -0.589 51.278 52.037 -0.284 0.000 0.790 10 A CB 1.160 20.097 19.000 -0.106 0.000 1.206 10 A HN 0.860 nan 8.150 nan 0.000 0.470 11 E N 0.401 120.529 120.200 -0.121 0.000 2.392 11 E HA 0.777 5.127 4.350 -0.000 0.000 0.269 11 E C -1.295 175.418 176.600 0.188 0.000 0.924 11 E CA -0.579 55.795 56.400 -0.043 0.000 0.784 11 E CB 2.546 32.240 29.700 -0.011 0.000 1.292 11 E HN 0.767 nan 8.360 nan 0.000 0.447 12 F N -0.863 119.154 119.950 0.112 0.000 2.725 12 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 12 F C -2.301 173.584 175.800 0.142 0.000 1.132 12 F CA -1.070 57.003 58.000 0.123 0.000 0.957 12 F CB 0.922 39.997 39.000 0.125 0.000 1.286 12 F HN 0.483 nan 8.300 nan 0.000 0.440 13 Y N 3.168 123.703 120.300 0.392 0.000 2.386 13 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 13 Y C -1.999 174.063 175.900 0.270 0.000 1.002 13 Y CA -1.221 57.037 58.100 0.265 0.000 1.068 13 Y CB 1.924 40.465 38.460 0.135 0.000 1.203 13 Y HN 0.953 nan 8.280 nan 0.000 0.443 14 L N 6.695 127.883 121.223 -0.059 0.000 2.325 14 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 14 L C -1.527 175.357 176.870 0.023 0.000 1.004 14 L CA -0.271 54.586 54.840 0.028 0.000 0.823 14 L CB 1.049 43.089 42.059 -0.032 0.000 1.236 14 L HN 0.652 nan 8.230 nan 0.000 0.415 15 N N 5.152 123.945 118.700 0.155 0.000 2.466 15 N HA 0.570 5.310 4.740 -0.000 0.000 0.294 15 N C -2.022 173.525 175.510 0.062 0.000 1.129 15 N CA -1.431 51.714 53.050 0.157 0.000 0.931 15 N CB 1.752 40.354 38.487 0.192 0.000 1.193 15 N HN 0.491 nan 8.380 nan 0.000 0.500 16 P HA 0.184 nan 4.420 nan 0.000 0.255 16 P C -0.499 176.839 177.300 0.063 0.000 1.248 16 P CA 0.280 63.416 63.100 0.060 0.000 0.807 16 P CB 0.467 32.179 31.700 0.020 0.000 1.150 17 D N 0.785 121.216 120.400 0.052 0.000 2.263 17 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 17 D C 0.705 177.013 176.300 0.012 0.000 0.971 17 D CA 0.686 54.718 54.000 0.054 0.000 0.867 17 D CB -0.317 40.530 40.800 0.079 0.000 0.929 17 D HN 0.171 nan 8.370 nan 0.000 0.492 18 Q N -1.024 118.757 119.800 -0.031 0.000 2.503 18 Q HA -0.157 4.183 4.340 -0.000 0.000 0.267 18 Q C -0.741 175.050 176.000 -0.348 0.000 1.030 18 Q CA 0.194 55.937 55.803 -0.101 0.000 1.041 18 Q CB -2.010 26.788 28.738 0.099 0.000 1.406 18 Q HN 0.187 nan 8.270 nan 0.000 0.524 19 S N 0.077 115.551 115.700 -0.377 0.000 2.523 19 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 19 S C 0.438 174.766 174.600 -0.454 0.000 1.281 19 S CA 0.062 58.117 58.200 -0.242 0.000 1.050 19 S CB 1.470 64.663 63.200 -0.012 0.000 0.937 19 S HN 0.415 nan 8.310 nan 0.000 0.492 20 G N 1.651 110.258 108.800 -0.321 0.000 2.542 20 G HA2 0.622 4.582 3.960 -0.000 0.000 0.311 20 G HA3 0.622 4.582 3.960 -0.000 0.000 0.311 20 G C -1.423 173.240 174.900 -0.395 0.000 1.298 20 G CA -0.538 44.377 45.100 -0.308 0.000 0.973 20 G HN 0.597 nan 8.290 nan 0.000 0.487 21 E N 0.656 120.462 120.200 -0.656 0.000 2.343 21 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 21 E C -2.201 174.289 176.600 -0.183 0.000 0.910 21 E CA -0.830 55.267 56.400 -0.505 0.000 0.757 21 E CB 2.518 31.673 29.700 -0.908 0.000 1.218 21 E HN 0.294 nan 8.360 nan 0.000 0.435 22 F N 5.345 125.228 119.950 -0.111 0.000 2.617 22 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 22 F C -1.528 174.257 175.800 -0.025 0.000 1.179 22 F CA -0.474 57.510 58.000 -0.026 0.000 0.965 22 F CB 1.225 40.263 39.000 0.063 0.000 1.232 22 F HN 0.551 nan 8.300 nan 0.000 0.461 23 M N 4.364 123.782 119.600 -0.304 0.000 2.622 23 M HA 0.699 5.179 4.480 -0.000 0.000 0.276 23 M C -2.327 173.673 176.300 -0.500 0.000 1.265 23 M CA -0.635 54.497 55.300 -0.280 0.000 0.850 23 M CB 1.952 34.505 32.600 -0.078 0.000 1.720 23 M HN 0.267 nan 8.290 nan 0.000 0.465 24 F N 0.706 120.180 119.950 -0.795 0.000 2.508 24 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 24 F C -0.637 175.006 175.800 -0.261 0.000 1.090 24 F CA -0.224 57.437 58.000 -0.565 0.000 0.945 24 F CB 1.628 40.202 39.000 -0.710 0.000 1.156 24 F HN 0.724 nan 8.300 nan 0.000 0.463 25 D N 2.816 123.202 120.400 -0.023 0.000 2.646 25 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 25 D C -1.818 174.586 176.300 0.173 0.000 1.099 25 D CA -0.270 53.772 54.000 0.070 0.000 0.849 25 D CB 1.786 42.587 40.800 0.001 0.000 1.448 25 D HN 0.311 nan 8.370 nan 0.000 0.489 26 F N 3.394 123.381 119.950 0.063 0.000 2.445 26 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 26 F C -0.138 175.709 175.800 0.079 0.000 1.125 26 F CA -0.734 57.307 58.000 0.067 0.000 0.983 26 F CB 0.631 39.660 39.000 0.049 0.000 1.198 26 F HN 0.248 nan 8.300 nan 0.000 0.436 27 D N 4.620 124.730 120.400 -0.483 0.000 2.701 27 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 27 D C 1.285 177.531 176.300 -0.090 0.000 1.155 27 D CA 1.832 55.629 54.000 -0.339 0.000 0.649 27 D CB -1.097 39.425 40.800 -0.464 0.000 1.050 27 D HN 1.210 nan 8.370 nan 0.000 0.425 28 G N -0.946 107.842 108.800 -0.019 0.000 2.241 28 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 28 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 28 G C -0.140 174.824 174.900 0.107 0.000 0.998 28 G CA 0.249 45.381 45.100 0.053 0.000 0.621 28 G HN 0.454 nan 8.290 nan 0.000 0.519 29 D N 1.039 121.518 120.400 0.131 0.000 2.193 29 D HA 0.399 5.039 4.640 -0.000 0.000 0.244 29 D C 0.235 176.658 176.300 0.205 0.000 1.064 29 D CA -0.330 53.767 54.000 0.162 0.000 0.845 29 D CB 1.558 42.474 40.800 0.195 0.000 1.148 29 D HN 0.483 nan 8.370 nan 0.000 0.464 30 E N 2.468 122.782 120.200 0.190 0.000 2.376 30 E HA 0.028 4.378 4.350 -0.000 0.000 0.266 30 E C 0.615 177.392 176.600 0.295 0.000 1.009 30 E CA -0.160 56.361 56.400 0.202 0.000 0.902 30 E CB 0.691 30.507 29.700 0.195 0.000 0.972 30 E HN 0.439 nan 8.360 nan 0.000 0.439 31 I N 4.554 125.281 120.570 0.261 0.000 2.628 31 I HA 0.086 4.256 4.170 -0.000 0.000 0.255 31 I C 0.391 176.841 176.117 0.554 0.000 1.119 31 I CA 0.403 61.943 61.300 0.400 0.000 1.448 31 I CB 0.015 38.206 38.000 0.318 0.000 1.133 31 I HN 0.493 nan 8.210 nan 0.000 0.438 32 F N -0.036 120.013 119.950 0.164 0.000 2.878 32 F HA 0.456 4.983 4.527 -0.000 0.000 0.322 32 F C -1.092 174.709 175.800 0.003 0.000 1.154 32 F CA -1.272 56.690 58.000 -0.063 0.000 0.896 32 F CB 0.724 39.355 39.000 -0.616 0.000 1.313 32 F HN -0.015 nan 8.300 nan 0.000 0.451 33 H N -0.400 118.763 119.070 0.156 0.000 2.977 33 H HA 0.847 5.403 4.556 -0.000 0.000 0.350 33 H C -2.039 173.436 175.328 0.246 0.000 1.238 33 H CA -1.223 54.902 56.048 0.128 0.000 1.124 33 H CB 1.529 31.337 29.762 0.077 0.000 1.866 33 H HN 0.699 nan 8.280 nan 0.000 0.550 34 V N 1.548 121.656 119.914 0.323 0.000 2.459 34 V HA 0.065 4.185 4.120 -0.000 0.000 0.295 34 V C 0.053 176.273 176.094 0.210 0.000 1.029 34 V CA -0.623 61.783 62.300 0.178 0.000 0.874 34 V CB 1.393 33.321 31.823 0.176 0.000 0.985 34 V HN 0.775 nan 8.190 nan 0.000 0.438 35 D N 5.360 125.823 120.400 0.105 0.000 2.344 35 D HA 0.109 4.749 4.640 -0.000 0.000 0.253 35 D C 1.018 177.375 176.300 0.095 0.000 1.255 35 D CA -0.283 53.796 54.000 0.132 0.000 0.894 35 D CB 1.184 42.032 40.800 0.080 0.000 1.067 35 D HN 0.347 nan 8.370 nan 0.000 0.492 36 M N 2.928 122.590 119.600 0.103 0.000 2.460 36 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 36 M C 1.678 178.015 176.300 0.062 0.000 1.071 36 M CA 0.579 55.926 55.300 0.077 0.000 1.096 36 M CB -0.788 31.860 32.600 0.080 0.000 1.408 36 M HN 0.478 nan 8.290 nan 0.000 0.463 37 A N 0.387 123.244 122.820 0.062 0.000 1.887 37 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 37 A C 2.167 179.775 177.584 0.040 0.000 1.198 37 A CA 0.742 52.810 52.037 0.051 0.000 0.628 37 A CB -0.106 18.926 19.000 0.054 0.000 0.847 37 A HN 0.399 nan 8.150 nan 0.000 0.449 38 K N -0.239 120.185 120.400 0.040 0.000 2.400 38 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 38 K C -0.601 176.010 176.600 0.019 0.000 1.033 38 K CA 0.239 56.543 56.287 0.028 0.000 1.021 38 K CB 0.093 32.610 32.500 0.029 0.000 0.808 38 K HN 0.374 nan 8.250 nan 0.000 0.505 39 K N 2.100 122.513 120.400 0.023 0.000 3.939 39 K HA -0.198 4.122 4.320 -0.000 0.000 0.281 39 K C -1.002 175.596 176.600 -0.003 0.000 0.981 39 K CA 0.884 57.177 56.287 0.010 0.000 0.833 39 K CB -1.652 30.849 32.500 0.001 0.000 1.501 39 K HN 0.533 nan 8.250 nan 0.000 0.445 40 E N -1.432 118.767 120.200 -0.002 0.000 2.407 40 E HA 0.347 4.697 4.350 -0.000 0.000 0.279 40 E C -1.039 175.526 176.600 -0.058 0.000 1.012 40 E CA -1.206 55.180 56.400 -0.024 0.000 0.800 40 E CB 1.212 30.902 29.700 -0.017 0.000 1.276 40 E HN -0.006 nan 8.360 nan 0.000 0.452 41 T N 1.065 115.551 114.554 -0.113 0.000 2.851 41 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 41 T C -0.297 174.181 174.700 -0.371 0.000 0.977 41 T CA -0.372 61.547 62.100 -0.301 0.000 1.126 41 T CB 0.739 69.299 68.868 -0.515 0.000 0.916 41 T HN 0.292 nan 8.240 nan 0.000 0.529 42 V N 4.210 123.843 119.914 -0.469 0.000 2.304 42 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 42 V C -0.588 175.323 176.094 -0.304 0.000 1.018 42 V CA -1.212 60.863 62.300 -0.376 0.000 0.814 42 V CB 0.333 31.834 31.823 -0.537 0.000 1.021 42 V HN 0.864 nan 8.190 nan 0.000 0.440 43 W N 3.676 125.002 121.300 0.042 0.000 2.253 43 W HA 0.382 5.042 4.660 -0.000 0.000 0.322 43 W C 1.556 178.155 176.519 0.133 0.000 1.342 43 W CA -0.360 57.088 57.345 0.171 0.000 1.218 43 W CB 0.457 29.994 29.460 0.128 0.000 1.205 43 W HN 0.480 nan 8.180 nan 0.000 0.551 44 R N 2.088 122.856 120.500 0.445 0.000 2.091 44 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 44 R C 0.036 176.358 176.300 0.036 0.000 1.136 44 R CA 1.557 57.814 56.100 0.261 0.000 0.959 44 R CB -0.443 30.062 30.300 0.342 0.000 0.856 44 R HN 0.534 nan 8.270 nan 0.000 0.437 45 L N 1.064 122.145 121.223 -0.237 0.000 2.333 45 L HA 0.241 4.581 4.340 -0.000 0.000 0.280 45 L C 1.147 177.748 176.870 -0.448 0.000 1.004 45 L CA -0.653 53.851 54.840 -0.560 0.000 0.820 45 L CB 1.720 43.100 42.059 -1.131 0.000 1.247 45 L HN 0.221 nan 8.230 nan 0.000 0.416 46 E N 3.419 123.474 120.200 -0.242 0.000 2.136 46 E HA -0.281 4.069 4.350 -0.000 0.000 0.208 46 E C 1.369 177.800 176.600 -0.281 0.000 1.035 46 E CA 2.438 58.734 56.400 -0.173 0.000 0.838 46 E CB 0.259 29.875 29.700 -0.141 0.000 0.748 46 E HN 0.796 nan 8.360 nan 0.000 0.459 47 E N -0.266 119.725 120.200 -0.348 0.000 2.338 47 E HA -0.167 4.182 4.350 -0.000 0.000 0.197 47 E C 1.985 178.253 176.600 -0.554 0.000 1.007 47 E CA 0.606 56.743 56.400 -0.438 0.000 0.849 47 E CB -0.656 28.905 29.700 -0.232 0.000 0.774 47 E HN 0.255 nan 8.360 nan 0.000 0.506 48 F N 2.224 121.948 119.950 -0.377 0.000 2.134 48 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 48 F C 2.683 177.800 175.800 -1.140 0.000 1.097 48 F CA 1.043 58.774 58.000 -0.448 0.000 1.264 48 F CB -1.379 37.550 39.000 -0.117 0.000 1.001 48 F HN 0.194 nan 8.300 nan 0.000 0.479 49 G N -0.346 107.731 108.800 -1.204 0.000 2.535 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G C 1.778 176.213 174.900 -0.774 0.000 1.122 49 G CA 0.292 44.511 45.100 -1.467 0.000 0.769 49 G HN 0.306 nan 8.290 nan 0.000 0.549 50 R N -1.080 118.947 120.500 -0.788 0.000 2.280 50 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 50 R C 1.146 177.119 176.300 -0.546 0.000 0.935 50 R CA 0.174 55.880 56.100 -0.657 0.000 1.033 50 R CB 0.051 29.905 30.300 -0.744 0.000 0.964 50 R HN 0.397 nan 8.270 nan 0.000 0.489 51 F N -0.314 119.472 119.950 -0.274 0.000 2.717 51 F HA 0.429 4.956 4.527 -0.000 0.000 0.297 51 F C 0.827 176.483 175.800 -0.239 0.000 1.113 51 F CA -0.651 57.220 58.000 -0.215 0.000 1.319 51 F CB 0.381 39.273 39.000 -0.178 0.000 1.097 51 F HN -0.133 nan 8.300 nan 0.000 0.595 52 A N -0.524 122.149 122.820 -0.245 0.000 2.588 52 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 52 A C -0.722 176.760 177.584 -0.171 0.000 1.136 52 A CA -0.100 51.831 52.037 -0.177 0.000 0.681 52 A CB 0.958 19.894 19.000 -0.107 0.000 1.282 52 A HN 0.060 nan 8.150 nan 0.000 0.421 53 S N -0.786 114.976 115.700 0.103 0.000 2.618 53 S HA 0.858 5.328 4.470 -0.000 0.000 0.277 53 S C -1.259 173.497 174.600 0.261 0.000 1.138 53 S CA -0.540 57.816 58.200 0.261 0.000 0.844 53 S CB 1.649 64.898 63.200 0.081 0.000 1.127 53 S HN 1.876 nan 8.310 nan 0.000 0.474 54 F N 0.692 120.620 119.950 -0.036 0.000 2.574 54 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 54 F C -0.872 174.812 175.800 -0.194 0.000 1.130 54 F CA -0.576 57.276 58.000 -0.247 0.000 0.936 54 F CB 1.853 40.400 39.000 -0.755 0.000 1.219 54 F HN 0.790 nan 8.300 nan 0.000 0.445 55 E N 5.128 124.727 120.200 -1.001 0.000 2.029 55 E HA 0.309 4.659 4.350 -0.000 0.000 0.276 55 E C 0.773 176.889 176.600 -0.807 0.000 1.163 55 E CA 0.150 56.140 56.400 -0.684 0.000 0.909 55 E CB 1.258 30.666 29.700 -0.488 0.000 1.046 55 E HN 0.812 nan 8.360 nan 0.000 0.406 56 A N 4.612 127.227 122.820 -0.341 0.000 1.948 56 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 56 A C 2.112 179.613 177.584 -0.139 0.000 1.177 56 A CA 1.604 53.582 52.037 -0.099 0.000 0.636 56 A CB -0.349 18.631 19.000 -0.035 0.000 0.815 56 A HN 0.709 nan 8.150 nan 0.000 0.449 57 Q N -0.383 119.316 119.800 -0.167 0.000 2.248 57 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 57 Q C 1.801 177.720 176.000 -0.135 0.000 0.984 57 Q CA 1.904 57.633 55.803 -0.123 0.000 0.875 57 Q CB -1.199 27.476 28.738 -0.106 0.000 0.910 57 Q HN 0.514 nan 8.270 nan 0.000 0.433 58 G N 0.826 109.496 108.800 -0.216 0.000 2.443 58 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 58 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 58 G C 1.551 176.364 174.900 -0.145 0.000 1.131 58 G CA 0.836 45.846 45.100 -0.151 0.000 0.775 58 G HN 0.563 nan 8.290 nan 0.000 0.547 59 A N 0.500 123.136 122.820 -0.307 0.000 1.970 59 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 59 A C 2.240 179.745 177.584 -0.132 0.000 1.170 59 A CA 0.703 52.376 52.037 -0.607 0.000 0.645 59 A CB -0.184 18.303 19.000 -0.855 0.000 0.816 59 A HN 0.268 nan 8.150 nan 0.000 0.447 60 L N -0.702 120.478 121.223 -0.072 0.000 2.156 60 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 60 L C 2.893 179.776 176.870 0.020 0.000 1.095 60 L CA 1.789 56.629 54.840 0.000 0.000 0.770 60 L CB -1.638 40.417 42.059 -0.006 0.000 0.914 60 L HN 0.457 nan 8.230 nan 0.000 0.439 61 A N 0.168 122.992 122.820 0.007 0.000 1.872 61 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 61 A C 2.108 179.728 177.584 0.060 0.000 1.187 61 A CA 1.523 53.575 52.037 0.025 0.000 0.614 61 A CB -0.471 18.538 19.000 0.016 0.000 0.826 61 A HN 0.361 nan 8.150 nan 0.000 0.442 62 N N -0.220 118.538 118.700 0.098 0.000 2.120 62 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 62 N C 1.460 177.062 175.510 0.154 0.000 1.024 62 N CA 1.339 54.486 53.050 0.162 0.000 0.852 62 N CB -0.445 38.225 38.487 0.304 0.000 1.003 62 N HN 0.416 nan 8.380 nan 0.000 0.424 63 I N 0.889 121.556 120.570 0.162 0.000 2.264 63 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 63 I C 1.858 178.026 176.117 0.085 0.000 1.111 63 I CA 0.822 62.222 61.300 0.168 0.000 1.382 63 I CB -0.506 37.607 38.000 0.189 0.000 1.060 63 I HN 0.135 nan 8.210 nan 0.000 0.418 64 A N -0.823 122.025 122.820 0.046 0.000 1.969 64 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 64 A C 2.356 179.923 177.584 -0.027 0.000 1.169 64 A CA 1.822 53.852 52.037 -0.012 0.000 0.635 64 A CB -0.967 18.033 19.000 0.001 0.000 0.810 64 A HN 0.289 nan 8.150 nan 0.000 0.445 65 V N 0.532 120.455 119.914 0.014 0.000 2.453 65 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 65 V C 1.996 178.095 176.094 0.009 0.000 1.048 65 V CA 2.033 64.341 62.300 0.013 0.000 1.049 65 V CB -0.710 31.137 31.823 0.040 0.000 0.672 65 V HN 0.481 nan 8.190 nan 0.000 0.457 66 D N 0.101 120.524 120.400 0.038 0.000 2.144 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 66 D C 2.097 178.391 176.300 -0.010 0.000 0.984 66 D CA 1.307 55.343 54.000 0.060 0.000 0.834 66 D CB -0.132 40.755 40.800 0.144 0.000 0.955 66 D HN 0.417 nan 8.370 nan 0.000 0.465 67 K N 0.707 121.007 120.400 -0.165 0.000 2.025 67 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 67 K C 2.072 178.544 176.600 -0.214 0.000 1.049 67 K CA 1.129 57.154 56.287 -0.437 0.000 0.933 67 K CB -0.050 31.935 32.500 -0.858 0.000 0.714 67 K HN 0.003 nan 8.250 nan 0.000 0.438 68 A N 1.665 124.403 122.820 -0.138 0.000 1.940 68 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 68 A C 1.771 179.327 177.584 -0.046 0.000 1.176 68 A CA 1.910 53.901 52.037 -0.076 0.000 0.631 68 A CB -0.651 18.321 19.000 -0.048 0.000 0.814 68 A HN 0.399 nan 8.150 nan 0.000 0.446 69 N N -0.460 118.220 118.700 -0.032 0.000 2.270 69 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 69 N C 1.563 177.067 175.510 -0.010 0.000 1.016 69 N CA 1.282 54.324 53.050 -0.013 0.000 0.870 69 N CB -0.497 37.992 38.487 0.004 0.000 0.979 69 N HN 0.454 nan 8.380 nan 0.000 0.431 70 L N 2.010 123.232 121.223 -0.001 0.000 2.046 70 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 70 L C 1.878 178.751 176.870 0.005 0.000 1.077 70 L CA 1.759 56.615 54.840 0.027 0.000 0.747 70 L CB -0.503 41.606 42.059 0.084 0.000 0.896 70 L HN 0.046 nan 8.230 nan 0.000 0.432 71 E N 0.072 120.265 120.200 -0.012 0.000 2.051 71 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 71 E C 2.378 178.962 176.600 -0.026 0.000 0.991 71 E CA 1.893 58.291 56.400 -0.003 0.000 0.799 71 E CB -0.418 29.277 29.700 -0.007 0.000 0.748 71 E HN 0.611 nan 8.360 nan 0.000 0.449 72 I N 0.505 121.057 120.570 -0.031 0.000 2.163 72 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 72 I C 2.517 178.591 176.117 -0.072 0.000 1.085 72 I CA 1.072 62.346 61.300 -0.043 0.000 1.347 72 I CB -0.179 37.803 38.000 -0.030 0.000 1.044 72 I HN 0.084 nan 8.210 nan 0.000 0.408 73 M N 0.077 119.639 119.600 -0.063 0.000 2.254 73 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 73 M C 2.256 178.480 176.300 -0.126 0.000 1.066 73 M CA 1.848 57.102 55.300 -0.077 0.000 1.123 73 M CB -0.637 31.937 32.600 -0.044 0.000 1.388 73 M HN 0.094 nan 8.290 nan 0.000 0.425 74 T N -0.165 114.312 114.554 -0.129 0.000 2.708 74 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 74 T C 1.827 176.209 174.700 -0.530 0.000 1.037 74 T CA 1.716 63.697 62.100 -0.199 0.000 1.146 74 T CB -0.186 68.640 68.868 -0.069 0.000 0.865 74 T HN 0.407 nan 8.240 nan 0.000 0.435 75 K N 0.754 120.844 120.400 -0.517 0.000 2.057 75 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 75 K C 2.470 178.803 176.600 -0.444 0.000 1.050 75 K CA 1.072 56.925 56.287 -0.723 0.000 0.935 75 K CB -0.068 32.288 32.500 -0.240 0.000 0.715 75 K HN 0.080 nan 8.250 nan 0.000 0.439 76 R N 0.418 120.768 120.500 -0.250 0.000 2.193 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 76 R C 1.744 177.957 176.300 -0.145 0.000 1.110 76 R CA 1.616 57.624 56.100 -0.153 0.000 0.988 76 R CB -0.010 30.231 30.300 -0.098 0.000 0.871 76 R HN 0.302 nan 8.270 nan 0.000 0.458 77 S N -0.815 114.774 115.700 -0.184 0.000 2.605 77 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 77 S C 0.029 174.553 174.600 -0.127 0.000 0.958 77 S CA 0.008 58.131 58.200 -0.128 0.000 0.919 77 S CB 0.052 63.189 63.200 -0.105 0.000 0.780 77 S HN 0.428 nan 8.310 nan 0.000 0.507 78 N N 0.827 119.404 118.700 -0.205 0.000 2.783 78 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 78 N C -1.084 174.436 175.510 0.016 0.000 1.089 78 N CA 0.765 53.766 53.050 -0.082 0.000 0.690 78 N CB -2.551 35.945 38.487 0.016 0.000 0.991 78 N HN 0.570 nan 8.380 nan 0.000 0.552 79 Y N -3.369 116.926 120.300 -0.008 0.000 3.108 79 Y HA -0.297 4.253 4.550 -0.000 0.000 0.208 79 Y C 0.340 176.232 175.900 -0.013 0.000 1.245 79 Y CA 0.967 59.061 58.100 -0.010 0.000 1.171 79 Y CB -2.473 35.979 38.460 -0.013 0.000 1.331 79 Y HN 0.157 nan 8.280 nan 0.000 0.534 80 T N 3.357 117.921 114.554 0.016 0.000 2.727 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 80 T C -1.231 173.478 174.700 0.015 0.000 0.915 80 T CA -1.003 61.106 62.100 0.016 0.000 1.066 80 T CB 0.718 69.579 68.868 -0.011 0.000 0.891 80 T HN 0.204 nan 8.240 nan 0.000 0.516 81 P HA 0.347 nan 4.420 nan 0.000 0.274 81 P C 0.050 177.351 177.300 0.002 0.000 1.246 81 P CA -0.744 62.360 63.100 0.007 0.000 0.795 81 P CB 1.088 32.783 31.700 -0.008 0.000 1.006 82 I N 0.417 120.989 120.570 0.002 0.000 2.638 82 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 82 I C 0.019 176.150 176.117 0.023 0.000 1.088 82 I CA 0.002 61.312 61.300 0.017 0.000 1.397 82 I CB 0.752 38.771 38.000 0.032 0.000 1.414 82 I HN 0.284 nan 8.210 nan 0.000 0.566 83 T N 6.517 121.092 114.554 0.036 0.000 2.743 83 T HA 0.204 4.554 4.350 -0.000 0.000 0.293 83 T C -0.062 174.691 174.700 0.088 0.000 0.945 83 T CA -0.520 61.607 62.100 0.046 0.000 1.030 83 T CB -0.021 68.868 68.868 0.036 0.000 0.912 83 T HN 0.478 nan 8.240 nan 0.000 0.483 84 N N 2.640 121.408 118.700 0.114 0.000 2.468 84 N HA 0.137 4.877 4.740 -0.000 0.000 0.265 84 N C -0.657 174.973 175.510 0.201 0.000 1.199 84 N CA 0.035 53.212 53.050 0.211 0.000 0.928 84 N CB 0.915 39.537 38.487 0.225 0.000 1.059 84 N HN 0.282 nan 8.380 nan 0.000 0.467 85 V N 5.412 125.472 119.914 0.244 0.000 2.350 85 V HA 0.291 4.411 4.120 -0.000 0.000 0.285 85 V C -1.940 174.208 176.094 0.089 0.000 1.014 85 V CA -1.645 60.735 62.300 0.133 0.000 0.831 85 V CB 1.813 33.682 31.823 0.077 0.000 1.000 85 V HN 0.552 nan 8.190 nan 0.000 0.433 86 P HA 0.239 nan 4.420 nan 0.000 0.272 86 P C -2.693 174.511 177.300 -0.159 0.000 1.223 86 P CA -1.318 61.726 63.100 -0.094 0.000 0.784 86 P CB 0.528 32.224 31.700 -0.007 0.000 0.923 87 P HA 0.268 nan 4.420 nan 0.000 0.281 87 P C -0.490 176.699 177.300 -0.185 0.000 1.249 87 P CA -0.244 62.726 63.100 -0.216 0.000 0.810 87 P CB 1.119 32.519 31.700 -0.501 0.000 1.008 88 E N 0.705 120.806 120.200 -0.166 0.000 2.167 88 E HA 0.342 4.692 4.350 -0.000 0.000 0.284 88 E C -0.701 175.760 176.600 -0.230 0.000 1.016 88 E CA -0.767 55.538 56.400 -0.160 0.000 0.817 88 E CB 1.214 30.833 29.700 -0.134 0.000 1.080 88 E HN 0.192 nan 8.360 nan 0.000 0.397 89 V N 3.532 123.337 119.914 -0.182 0.000 2.448 89 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 89 V C -0.124 175.919 176.094 -0.086 0.000 1.025 89 V CA -0.540 61.646 62.300 -0.191 0.000 0.859 89 V CB 1.925 33.624 31.823 -0.207 0.000 0.988 89 V HN 0.673 nan 8.190 nan 0.000 0.431 90 T N 3.910 118.445 114.554 -0.031 0.000 2.876 90 T HA 0.650 5.000 4.350 -0.000 0.000 0.289 90 T C -0.658 174.102 174.700 0.101 0.000 1.014 90 T CA -0.497 61.649 62.100 0.076 0.000 0.986 90 T CB 1.993 70.964 68.868 0.172 0.000 1.021 90 T HN 0.319 nan 8.240 nan 0.000 0.458 91 V N 4.320 124.310 119.914 0.126 0.000 2.448 91 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 91 V C -0.519 175.680 176.094 0.174 0.000 1.025 91 V CA -0.617 61.771 62.300 0.147 0.000 0.859 91 V CB 1.282 33.211 31.823 0.177 0.000 0.988 91 V HN 0.718 nan 8.190 nan 0.000 0.431 92 L N 2.941 124.230 121.223 0.111 0.000 2.600 92 L HA 0.661 5.001 4.340 -0.000 0.000 0.257 92 L C -0.061 176.809 176.870 0.000 0.000 1.048 92 L CA -0.709 54.194 54.840 0.106 0.000 0.869 92 L CB 3.017 45.158 42.059 0.137 0.000 1.482 92 L HN 0.716 nan 8.230 nan 0.000 0.408 93 T N -3.282 111.291 114.554 0.032 0.000 2.934 93 T HA 0.213 4.563 4.350 -0.000 0.000 0.283 93 T C 0.550 175.298 174.700 0.081 0.000 1.005 93 T CA -0.558 61.555 62.100 0.022 0.000 1.041 93 T CB 1.109 70.036 68.868 0.099 0.000 1.042 93 T HN 0.806 nan 8.240 nan 0.000 0.505 94 N N 0.254 119.001 118.700 0.079 0.000 2.461 94 N HA 0.085 4.825 4.740 -0.000 0.000 0.188 94 N C 0.136 175.679 175.510 0.055 0.000 1.134 94 N CA -0.361 52.732 53.050 0.073 0.000 0.878 94 N CB 0.109 38.631 38.487 0.058 0.000 0.972 94 N HN 0.735 nan 8.380 nan 0.000 0.456 95 S N -0.862 114.876 115.700 0.064 0.000 2.578 95 S HA 0.325 4.795 4.470 -0.000 0.000 0.272 95 S C -3.264 171.388 174.600 0.087 0.000 1.145 95 S CA -1.321 56.914 58.200 0.059 0.000 0.835 95 S CB 1.450 64.668 63.200 0.031 0.000 1.104 95 S HN -0.058 nan 8.310 nan 0.000 0.458 96 P HA 0.052 nan 4.420 nan 0.000 0.258 96 P C 0.173 177.556 177.300 0.137 0.000 1.172 96 P CA 0.203 63.370 63.100 0.111 0.000 0.762 96 P CB 0.307 32.056 31.700 0.083 0.000 0.764 97 V N 4.565 124.612 119.914 0.222 0.000 2.637 97 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 97 V C 0.123 176.410 176.094 0.321 0.000 1.046 97 V CA 0.315 62.792 62.300 0.294 0.000 1.066 97 V CB 0.314 32.471 31.823 0.557 0.000 0.968 97 V HN 0.498 nan 8.190 nan 0.000 0.483 98 E N 5.703 126.025 120.200 0.203 0.000 2.292 98 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 98 E C -0.771 175.822 176.600 -0.012 0.000 0.881 98 E CA -0.779 55.712 56.400 0.151 0.000 0.754 98 E CB 2.223 31.964 29.700 0.067 0.000 1.201 98 E HN 0.683 nan 8.360 nan 0.000 0.425 99 L N 2.643 123.787 121.223 -0.131 0.000 2.573 99 L HA -0.049 4.291 4.340 -0.000 0.000 0.290 99 L C 1.312 178.078 176.870 -0.174 0.000 1.247 99 L CA 0.616 55.274 54.840 -0.303 0.000 0.876 99 L CB -0.088 41.791 42.059 -0.300 0.000 1.123 99 L HN 0.607 nan 8.230 nan 0.000 0.505 100 R N 0.171 120.561 120.500 -0.183 0.000 3.989 100 R HA -0.212 4.128 4.340 -0.000 0.000 0.335 100 R C 0.225 176.445 176.300 -0.135 0.000 1.223 100 R CA 1.191 57.209 56.100 -0.136 0.000 0.962 100 R CB -1.137 29.106 30.300 -0.095 0.000 1.393 100 R HN 0.677 nan 8.270 nan 0.000 0.554 101 E N 2.031 122.139 120.200 -0.153 0.000 2.081 101 E HA 0.213 4.563 4.350 -0.000 0.000 0.281 101 E C -2.364 174.107 176.600 -0.215 0.000 0.986 101 E CA -2.340 53.978 56.400 -0.137 0.000 0.796 101 E CB 1.005 30.654 29.700 -0.085 0.000 1.085 101 E HN -0.110 nan 8.360 nan 0.000 0.398 102 P HA -0.048 nan 4.420 nan 0.000 0.259 102 P C -0.614 176.530 177.300 -0.260 0.000 1.163 102 P CA 0.555 63.515 63.100 -0.234 0.000 0.760 102 P CB 0.376 31.989 31.700 -0.145 0.000 0.762 103 N N 1.949 120.410 118.700 -0.398 0.000 3.204 103 N HA 0.526 5.266 4.740 -0.000 0.000 0.285 103 N C -1.929 173.513 175.510 -0.113 0.000 1.536 103 N CA -0.497 52.384 53.050 -0.283 0.000 0.832 103 N CB 1.896 40.163 38.487 -0.366 0.000 1.645 103 N HN -0.052 nan 8.380 nan 0.000 0.586 104 V N 1.692 121.651 119.914 0.076 0.000 2.623 104 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 104 V C -0.172 175.940 176.094 0.029 0.000 1.054 104 V CA -0.696 61.664 62.300 0.100 0.000 0.882 104 V CB 1.812 33.649 31.823 0.024 0.000 1.002 104 V HN 0.486 nan 8.190 nan 0.000 0.424 105 L N 5.480 126.526 121.223 -0.296 0.000 2.331 105 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 105 L C -0.526 176.268 176.870 -0.127 0.000 1.106 105 L CA -0.050 54.455 54.840 -0.559 0.000 0.824 105 L CB 1.044 42.338 42.059 -1.275 0.000 1.142 105 L HN 0.495 nan 8.230 nan 0.000 0.443 106 I N 2.930 123.549 120.570 0.081 0.000 2.406 106 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 106 I C -0.533 175.748 176.117 0.273 0.000 0.999 106 I CA -0.382 61.063 61.300 0.241 0.000 1.124 106 I CB 1.972 40.127 38.000 0.259 0.000 1.289 106 I HN 0.535 nan 8.210 nan 0.000 0.441 107 c N 7.587 126.338 118.600 0.251 0.000 2.239 107 c HA 0.408 4.978 4.570 -0.000 0.000 0.323 107 c C -0.190 173.904 174.090 0.006 0.000 1.205 107 c CA -0.642 55.695 56.329 0.012 0.000 1.584 107 c CB -0.803 41.464 42.510 -0.406 0.000 2.201 107 c HN 0.712 nan 8.230 nan 0.000 0.475 108 F N 7.497 127.342 119.950 -0.175 0.000 2.390 108 F HA 0.578 5.105 4.527 -0.000 0.000 0.361 108 F C -0.097 175.540 175.800 -0.273 0.000 1.124 108 F CA -0.685 57.122 58.000 -0.322 0.000 1.149 108 F CB 0.393 39.246 39.000 -0.245 0.000 1.160 108 F HN 0.473 nan 8.300 nan 0.000 0.501 109 I N 5.971 126.238 120.570 -0.505 0.000 2.307 109 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 109 I C -0.695 175.135 176.117 -0.480 0.000 1.021 109 I CA -0.284 60.725 61.300 -0.484 0.000 1.224 109 I CB 1.050 38.811 38.000 -0.398 0.000 1.376 109 I HN 0.550 nan 8.210 nan 0.000 0.470 110 D N 5.089 125.165 120.400 -0.540 0.000 2.493 110 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 110 D C -0.676 175.579 176.300 -0.075 0.000 1.049 110 D CA -0.587 53.153 54.000 -0.433 0.000 1.008 110 D CB 1.377 41.582 40.800 -0.991 0.000 1.398 110 D HN 0.326 nan 8.370 nan 0.000 0.513 111 K N 0.627 120.950 120.400 -0.129 0.000 3.451 111 K HA -0.191 4.129 4.320 -0.000 0.000 0.273 111 K C -0.936 175.648 176.600 -0.027 0.000 0.944 111 K CA 0.710 56.931 56.287 -0.110 0.000 0.734 111 K CB -1.804 30.644 32.500 -0.086 0.000 1.437 111 K HN 0.382 nan 8.250 nan 0.000 0.454 112 F N -2.824 117.060 119.950 -0.110 0.000 2.643 112 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 112 F C -0.365 175.464 175.800 0.049 0.000 1.096 112 F CA -0.933 56.981 58.000 -0.142 0.000 0.953 112 F CB 2.449 41.226 39.000 -0.371 0.000 1.345 112 F HN -0.122 nan 8.300 nan 0.000 0.468 113 T N 1.939 116.651 114.554 0.264 0.000 2.977 113 T HA 0.451 4.801 4.350 -0.000 0.000 0.345 113 T C -3.234 171.728 174.700 0.437 0.000 1.562 113 T CA -1.141 61.144 62.100 0.308 0.000 1.090 113 T CB 1.975 70.947 68.868 0.173 0.000 1.383 113 T HN 0.650 nan 8.240 nan 0.000 0.484 114 P HA 0.307 nan 4.420 nan 0.000 0.273 114 P C -2.634 174.676 177.300 0.016 0.000 1.250 114 P CA -1.362 61.826 63.100 0.146 0.000 0.793 114 P CB -0.313 31.468 31.700 0.135 0.000 1.011 115 P HA 0.095 nan 4.420 nan 0.000 0.235 115 P C -0.794 175.891 177.300 -1.024 0.000 1.765 115 P CA 0.239 62.576 63.100 -1.272 0.000 1.034 115 P CB -0.284 29.876 31.700 -2.566 0.000 1.984 116 V N 2.875 122.615 119.914 -0.291 0.000 2.655 116 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 116 V C 0.075 176.059 176.094 -0.182 0.000 1.082 116 V CA -0.794 61.378 62.300 -0.214 0.000 0.899 116 V CB 2.516 34.086 31.823 -0.422 0.000 1.014 116 V HN 0.284 nan 8.190 nan 0.000 0.429 117 V N 1.477 121.362 119.914 -0.047 0.000 3.120 117 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 117 V C -1.126 174.858 176.094 -0.185 0.000 1.238 117 V CA -0.876 61.309 62.300 -0.193 0.000 1.008 117 V CB 2.390 34.055 31.823 -0.264 0.000 1.064 117 V HN 0.825 nan 8.190 nan 0.000 0.434 118 N N 1.246 119.794 118.700 -0.252 0.000 2.443 118 N HA 0.713 5.453 4.740 -0.000 0.000 0.269 118 N C -1.360 173.976 175.510 -0.290 0.000 0.985 118 N CA -0.380 52.543 53.050 -0.212 0.000 0.921 118 N CB 1.958 40.335 38.487 -0.183 0.000 1.195 118 N HN 0.782 nan 8.380 nan 0.000 0.492 119 V N 2.492 122.201 119.914 -0.340 0.000 2.540 119 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 119 V C -0.242 175.631 176.094 -0.368 0.000 1.035 119 V CA -0.518 61.467 62.300 -0.526 0.000 0.873 119 V CB 1.728 32.890 31.823 -1.101 0.000 0.992 119 V HN 0.739 nan 8.190 nan 0.000 0.428 120 T N 3.002 117.337 114.554 -0.364 0.000 2.912 120 T HA 0.483 4.833 4.350 -0.000 0.000 0.299 120 T C -1.203 173.363 174.700 -0.223 0.000 1.052 120 T CA -0.434 61.551 62.100 -0.193 0.000 0.996 120 T CB 1.328 70.141 68.868 -0.091 0.000 1.070 120 T HN 0.569 nan 8.240 nan 0.000 0.465 121 W N 2.376 123.670 121.300 -0.009 0.000 2.496 121 W HA 0.717 5.377 4.660 -0.000 0.000 0.327 121 W C -0.632 175.914 176.519 0.044 0.000 1.086 121 W CA -0.813 56.545 57.345 0.022 0.000 1.222 121 W CB 0.948 30.435 29.460 0.045 0.000 1.304 121 W HN 0.289 nan 8.180 nan 0.000 0.547 122 L N 3.505 124.937 121.223 0.348 0.000 2.381 122 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 122 L C -0.180 176.773 176.870 0.139 0.000 0.988 122 L CA -1.133 53.822 54.840 0.192 0.000 0.824 122 L CB 1.986 44.114 42.059 0.114 0.000 1.263 122 L HN 0.352 nan 8.230 nan 0.000 0.410 123 R N 4.222 124.726 120.500 0.007 0.000 2.275 123 R HA 0.317 4.657 4.340 -0.000 0.000 0.326 123 R C -0.538 175.663 176.300 -0.165 0.000 0.973 123 R CA -0.335 55.600 56.100 -0.274 0.000 0.854 123 R CB 0.438 30.590 30.300 -0.247 0.000 1.156 123 R HN 0.758 nan 8.270 nan 0.000 0.487 124 N N 3.358 121.963 118.700 -0.159 0.000 2.756 124 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 124 N C 0.408 175.913 175.510 -0.008 0.000 1.062 124 N CA 1.408 54.424 53.050 -0.057 0.000 0.696 124 N CB -1.236 37.215 38.487 -0.060 0.000 0.946 124 N HN 1.093 nan 8.380 nan 0.000 0.548 125 G N -1.055 107.755 108.800 0.017 0.000 2.153 125 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 125 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 125 G C -0.083 174.832 174.900 0.026 0.000 0.994 125 G CA 1.049 46.168 45.100 0.031 0.000 0.698 125 G HN 0.576 nan 8.290 nan 0.000 0.521 126 K N 0.780 121.194 120.400 0.024 0.000 2.427 126 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 126 K C -2.558 174.075 176.600 0.056 0.000 0.931 126 K CA -2.215 54.091 56.287 0.031 0.000 0.793 126 K CB 2.962 35.474 32.500 0.020 0.000 1.211 126 K HN -0.025 nan 8.250 nan 0.000 0.426 127 P HA -0.034 nan 4.420 nan 0.000 0.264 127 P C -0.602 176.761 177.300 0.106 0.000 1.193 127 P CA -0.103 63.051 63.100 0.089 0.000 0.763 127 P CB 0.641 32.380 31.700 0.065 0.000 0.810 128 V N 4.040 124.050 119.914 0.161 0.000 2.417 128 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 128 V C 1.162 177.351 176.094 0.158 0.000 1.024 128 V CA -0.023 62.367 62.300 0.150 0.000 0.861 128 V CB 1.368 33.296 31.823 0.175 0.000 0.985 128 V HN 0.550 nan 8.190 nan 0.000 0.436 129 T N 0.903 115.523 114.554 0.110 0.000 3.026 129 T HA 0.033 4.383 4.350 -0.000 0.000 0.245 129 T C 1.053 175.801 174.700 0.080 0.000 1.004 129 T CA 0.775 62.938 62.100 0.106 0.000 1.069 129 T CB 0.320 69.238 68.868 0.083 0.000 1.005 129 T HN 0.798 nan 8.240 nan 0.000 0.472 130 T N 0.820 115.410 114.554 0.059 0.000 2.871 130 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 130 T C 1.608 176.322 174.700 0.023 0.000 0.998 130 T CA 0.933 63.056 62.100 0.039 0.000 1.162 130 T CB 0.104 68.992 68.868 0.034 0.000 0.947 130 T HN 0.593 nan 8.240 nan 0.000 0.536 131 G N 2.502 111.314 108.800 0.020 0.000 2.196 131 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 131 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 131 G C 0.385 175.292 174.900 0.012 0.000 0.975 131 G CA 0.520 45.623 45.100 0.006 0.000 0.648 131 G HN 2.043 nan 8.290 nan 0.000 0.538 132 V N -0.505 119.433 119.914 0.039 0.000 2.811 132 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 132 V C 0.384 176.563 176.094 0.142 0.000 1.063 132 V CA 0.356 62.713 62.300 0.096 0.000 1.088 132 V CB 1.460 33.403 31.823 0.200 0.000 0.982 132 V HN 1.640 nan 8.190 nan 0.000 0.485 133 S N 2.392 118.215 115.700 0.205 0.000 2.685 133 S HA 0.869 5.339 4.470 -0.000 0.000 0.282 133 S C -0.882 173.825 174.600 0.179 0.000 1.159 133 S CA -0.340 57.966 58.200 0.176 0.000 0.833 133 S CB 2.230 65.520 63.200 0.150 0.000 1.151 133 S HN 1.399 nan 8.310 nan 0.000 0.485 134 E N -0.697 119.537 120.200 0.057 0.000 2.423 134 E HA 0.573 4.923 4.350 -0.000 0.000 0.280 134 E C -1.013 175.550 176.600 -0.062 0.000 1.030 134 E CA -1.082 55.200 56.400 -0.197 0.000 0.812 134 E CB 1.209 30.453 29.700 -0.761 0.000 1.313 134 E HN 0.792 nan 8.360 nan 0.000 0.456 135 T N -1.714 112.799 114.554 -0.067 0.000 2.910 135 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 135 T C 0.849 175.457 174.700 -0.154 0.000 0.989 135 T CA -0.163 61.946 62.100 0.016 0.000 0.968 135 T CB 1.080 70.056 68.868 0.180 0.000 1.135 135 T HN 0.709 nan 8.240 nan 0.000 0.562 136 V N -1.834 117.986 119.914 -0.156 0.000 3.610 136 V HA 0.613 4.733 4.120 -0.000 0.000 0.285 136 V C -0.086 175.899 176.094 -0.181 0.000 1.012 136 V CA -1.309 60.834 62.300 -0.261 0.000 0.975 136 V CB -0.459 31.190 31.823 -0.291 0.000 1.247 136 V HN 0.739 nan 8.190 nan 0.000 0.424 137 F N 1.356 121.381 119.950 0.125 0.000 2.467 137 F HA 0.562 5.089 4.527 -0.000 0.000 0.362 137 F C 0.347 176.312 175.800 0.275 0.000 1.090 137 F CA -0.121 57.991 58.000 0.186 0.000 1.202 137 F CB 0.221 39.234 39.000 0.022 0.000 1.113 137 F HN 0.254 nan 8.300 nan 0.000 0.541 138 L N 5.666 127.147 121.223 0.431 0.000 2.334 138 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 138 L C -2.178 174.882 176.870 0.317 0.000 1.036 138 L CA -2.240 52.807 54.840 0.345 0.000 0.807 138 L CB 1.378 43.631 42.059 0.323 0.000 1.231 138 L HN 0.349 nan 8.230 nan 0.000 0.438 139 P HA 0.331 nan 4.420 nan 0.000 0.276 139 P C -1.194 176.067 177.300 -0.065 0.000 1.244 139 P CA -0.495 62.606 63.100 0.002 0.000 0.801 139 P CB 1.269 32.969 31.700 0.000 0.000 1.006 140 R N 0.022 120.409 120.500 -0.189 0.000 2.771 140 R HA 0.172 4.512 4.340 -0.000 0.000 0.274 140 R C 0.996 177.158 176.300 -0.231 0.000 0.987 140 R CA -0.580 55.416 56.100 -0.174 0.000 0.908 140 R CB 1.176 31.352 30.300 -0.206 0.000 1.213 140 R HN 0.333 nan 8.270 nan 0.000 0.468 141 E N 1.260 121.331 120.200 -0.214 0.000 2.118 141 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 141 E C 0.580 176.854 176.600 -0.542 0.000 0.992 141 E CA 2.186 58.412 56.400 -0.290 0.000 0.804 141 E CB 0.024 29.610 29.700 -0.191 0.000 0.741 141 E HN 0.631 nan 8.360 nan 0.000 0.458 142 D N -1.769 118.376 120.400 -0.425 0.000 2.336 142 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 142 D C -0.228 175.802 176.300 -0.451 0.000 1.061 142 D CA 0.502 54.238 54.000 -0.439 0.000 0.875 142 D CB -0.662 39.998 40.800 -0.234 0.000 0.904 142 D HN 0.507 nan 8.370 nan 0.000 0.525 143 H N -2.195 116.718 119.070 -0.262 0.000 3.109 143 H HA -0.146 4.410 4.556 -0.000 0.000 0.245 143 H C -0.021 174.949 175.328 -0.597 0.000 1.187 143 H CA 0.371 56.189 56.048 -0.383 0.000 1.136 143 H CB -1.846 27.762 29.762 -0.256 0.000 1.243 143 H HN 0.252 nan 8.280 nan 0.000 0.328 144 L N -0.491 120.450 121.223 -0.470 0.000 2.657 144 L HA 0.582 4.922 4.340 -0.000 0.000 0.240 144 L C 0.452 176.820 176.870 -0.837 0.000 1.151 144 L CA -0.709 53.814 54.840 -0.528 0.000 0.831 144 L CB 0.406 42.290 42.059 -0.292 0.000 1.539 144 L HN -0.069 nan 8.230 nan 0.000 0.511 145 F N -1.284 118.318 119.950 -0.579 0.000 2.631 145 F HA 0.642 5.169 4.527 -0.000 0.000 0.328 145 F C -0.211 175.224 175.800 -0.608 0.000 1.067 145 F CA -0.803 56.848 58.000 -0.582 0.000 0.969 145 F CB 1.648 40.261 39.000 -0.646 0.000 1.332 145 F HN 0.182 nan 8.300 nan 0.000 0.490 146 R N 0.588 121.102 120.500 0.023 0.000 2.888 146 R HA 0.817 5.157 4.340 -0.000 0.000 0.266 146 R C -1.523 174.930 176.300 0.254 0.000 1.020 146 R CA -1.318 54.843 56.100 0.101 0.000 0.963 146 R CB 2.666 33.103 30.300 0.229 0.000 1.197 146 R HN 0.601 nan 8.270 nan 0.000 0.481 147 K N 1.123 121.605 120.400 0.136 0.000 2.578 147 K HA 0.413 4.733 4.320 -0.000 0.000 0.269 147 K C -1.909 174.669 176.600 -0.037 0.000 0.941 147 K CA -0.570 55.799 56.287 0.136 0.000 0.847 147 K CB 1.342 33.921 32.500 0.131 0.000 1.397 147 K HN 0.367 nan 8.250 nan 0.000 0.422 148 F N 2.369 122.355 119.950 0.060 0.000 2.529 148 F HA 0.456 4.982 4.527 -0.000 0.000 0.320 148 F C -0.054 175.521 175.800 -0.374 0.000 1.118 148 F CA -0.530 57.399 58.000 -0.119 0.000 0.915 148 F CB 1.806 40.677 39.000 -0.215 0.000 1.161 148 F HN 0.323 nan 8.300 nan 0.000 0.445 149 H N 2.664 121.567 119.070 -0.278 0.000 2.529 149 H HA 0.401 4.957 4.556 -0.000 0.000 0.348 149 H C -1.415 173.885 175.328 -0.046 0.000 1.079 149 H CA -0.693 55.286 56.048 -0.115 0.000 1.198 149 H CB 2.180 31.894 29.762 -0.080 0.000 1.521 149 H HN 0.570 nan 8.280 nan 0.000 0.514 150 Y N 1.640 122.204 120.300 0.440 0.000 2.485 150 Y HA 0.353 4.903 4.550 -0.000 0.000 0.345 150 Y C -0.468 175.409 175.900 -0.039 0.000 0.998 150 Y CA -1.101 57.141 58.100 0.237 0.000 1.059 150 Y CB 2.013 40.526 38.460 0.089 0.000 1.234 150 Y HN 0.351 nan 8.280 nan 0.000 0.461 151 L N 4.757 125.802 121.223 -0.297 0.000 2.518 151 L HA 0.628 4.968 4.340 -0.000 0.000 0.262 151 L C -3.179 173.455 176.870 -0.393 0.000 0.982 151 L CA -2.251 52.187 54.840 -0.671 0.000 0.873 151 L CB 1.591 42.603 42.059 -1.744 0.000 1.198 151 L HN 0.250 nan 8.230 nan 0.000 0.427 152 P HA 0.400 nan 4.420 nan 0.000 0.271 152 P C -1.372 175.949 177.300 0.036 0.000 1.216 152 P CA 0.244 63.319 63.100 -0.041 0.000 0.771 152 P CB 0.486 32.155 31.700 -0.052 0.000 0.864 153 F N 2.135 121.927 119.950 -0.264 0.000 2.711 153 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 153 F C -2.287 173.436 175.800 -0.128 0.000 1.141 153 F CA -1.878 55.994 58.000 -0.214 0.000 0.941 153 F CB 0.631 39.398 39.000 -0.389 0.000 1.349 153 F HN 0.022 nan 8.300 nan 0.000 0.464 154 L N 3.676 124.769 121.223 -0.217 0.000 2.295 154 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 154 L C -2.612 174.133 176.870 -0.209 0.000 1.018 154 L CA -2.215 52.450 54.840 -0.292 0.000 0.841 154 L CB 0.839 42.834 42.059 -0.106 0.000 1.218 154 L HN 0.416 nan 8.230 nan 0.000 0.424 155 P HA 0.213 nan 4.420 nan 0.000 0.266 155 P C -1.232 176.028 177.300 -0.066 0.000 1.186 155 P CA 0.183 63.240 63.100 -0.071 0.000 0.767 155 P CB 0.630 32.241 31.700 -0.148 0.000 0.820 156 S N -1.117 114.589 115.700 0.011 0.000 2.580 156 S HA 0.263 4.733 4.470 -0.000 0.000 0.281 156 S C 0.600 175.202 174.600 0.003 0.000 1.129 156 S CA -0.179 57.982 58.200 -0.065 0.000 0.862 156 S CB 0.468 63.683 63.200 0.024 0.000 1.090 156 S HN 0.437 nan 8.310 nan 0.000 0.451 157 T N -1.065 113.470 114.554 -0.032 0.000 3.072 157 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 157 T C 0.950 175.705 174.700 0.091 0.000 1.127 157 T CA 1.134 63.286 62.100 0.086 0.000 1.107 157 T CB -0.505 68.418 68.868 0.092 0.000 0.910 157 T HN 0.720 nan 8.240 nan 0.000 0.513 158 E N 0.923 121.164 120.200 0.068 0.000 2.250 158 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 158 E C -0.051 176.585 176.600 0.060 0.000 0.986 158 E CA 0.290 56.724 56.400 0.056 0.000 0.849 158 E CB 0.198 29.919 29.700 0.036 0.000 0.797 158 E HN 0.567 nan 8.360 nan 0.000 0.482 159 D N 1.279 121.737 120.400 0.097 0.000 2.210 159 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 159 D C -0.237 176.119 176.300 0.094 0.000 1.078 159 D CA -0.138 53.887 54.000 0.043 0.000 0.875 159 D CB 2.210 43.065 40.800 0.091 0.000 1.175 159 D HN -0.119 nan 8.370 nan 0.000 0.440 160 V N -0.175 119.689 119.914 -0.083 0.000 2.823 160 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 160 V C -1.329 174.641 176.094 -0.207 0.000 1.072 160 V CA -0.786 61.522 62.300 0.014 0.000 0.937 160 V CB 1.389 33.294 31.823 0.138 0.000 1.013 160 V HN 0.357 nan 8.190 nan 0.000 0.430 161 Y N 0.327 120.640 120.300 0.022 0.000 2.570 161 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 161 Y C -0.194 175.712 175.900 0.010 0.000 1.014 161 Y CA -0.889 57.247 58.100 0.060 0.000 1.063 161 Y CB 2.191 40.689 38.460 0.064 0.000 1.272 161 Y HN 0.706 nan 8.280 nan 0.000 0.477 162 D N 0.457 121.034 120.400 0.295 0.000 2.964 162 D HA 0.215 4.855 4.640 -0.000 0.000 0.234 162 D C -1.580 174.795 176.300 0.125 0.000 1.223 162 D CA -0.294 53.819 54.000 0.189 0.000 0.889 162 D CB 2.703 43.592 40.800 0.148 0.000 1.609 162 D HN 0.550 nan 8.370 nan 0.000 0.523 163 c N 3.245 121.802 118.600 -0.071 0.000 2.239 163 c HA 0.428 4.998 4.570 -0.000 0.000 0.325 163 c C 0.354 174.256 174.090 -0.314 0.000 1.231 163 c CA -0.593 55.463 56.329 -0.456 0.000 1.652 163 c CB -0.588 41.502 42.510 -0.701 0.000 2.284 163 c HN 0.542 nan 8.230 nan 0.000 0.499 164 R N 5.075 125.396 120.500 -0.298 0.000 2.207 164 R HA 0.633 4.973 4.340 -0.000 0.000 0.334 164 R C -1.271 174.854 176.300 -0.291 0.000 1.013 164 R CA -0.217 55.752 56.100 -0.219 0.000 0.858 164 R CB 0.723 30.941 30.300 -0.137 0.000 1.094 164 R HN 0.670 nan 8.270 nan 0.000 0.457 165 V N 4.581 124.333 119.914 -0.270 0.000 2.448 165 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 165 V C -0.410 175.543 176.094 -0.236 0.000 1.025 165 V CA -0.709 61.406 62.300 -0.308 0.000 0.859 165 V CB 1.765 33.374 31.823 -0.357 0.000 0.988 165 V HN 0.823 nan 8.190 nan 0.000 0.431 166 E N 3.681 123.735 120.200 -0.243 0.000 2.199 166 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 166 E C -1.106 175.357 176.600 -0.228 0.000 0.899 166 E CA -0.634 55.645 56.400 -0.202 0.000 0.772 166 E CB 2.155 31.739 29.700 -0.192 0.000 1.155 166 E HN 0.729 nan 8.360 nan 0.000 0.408 167 H N 2.498 121.372 119.070 -0.327 0.000 3.112 167 H HA 0.028 4.584 4.556 -0.000 0.000 0.347 167 H C -0.301 174.895 175.328 -0.220 0.000 1.188 167 H CA -0.611 55.200 56.048 -0.396 0.000 1.240 167 H CB 0.767 30.328 29.762 -0.334 0.000 1.920 167 H HN 0.710 nan 8.280 nan 0.000 0.535 168 W N 2.547 123.560 121.300 -0.479 0.000 2.424 168 W HA -0.055 4.605 4.660 -0.000 0.000 0.264 168 W C 1.701 178.185 176.519 -0.057 0.000 1.229 168 W CA 1.376 58.573 57.345 -0.248 0.000 1.208 168 W CB -0.902 28.387 29.460 -0.284 0.000 1.127 168 W HN 0.738 nan 8.180 nan 0.000 0.588 169 G N -0.254 108.759 108.800 0.356 0.000 2.777 169 G HA2 0.137 4.097 3.960 -0.000 0.000 0.211 169 G HA3 0.137 4.097 3.960 -0.000 0.000 0.211 169 G C 0.463 175.470 174.900 0.179 0.000 1.149 169 G CA -0.220 45.077 45.100 0.327 0.000 0.785 169 G HN -0.016 nan 8.290 nan 0.000 0.536 170 L N 1.189 122.500 121.223 0.145 0.000 2.264 170 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 170 L C 0.369 177.265 176.870 0.043 0.000 1.044 170 L CA -0.870 54.002 54.840 0.053 0.000 0.807 170 L CB 1.748 43.809 42.059 0.004 0.000 1.192 170 L HN -0.061 nan 8.230 nan 0.000 0.425 171 D N 1.391 121.809 120.400 0.030 0.000 2.178 171 D HA -0.082 4.557 4.640 -0.000 0.000 0.202 171 D C 0.477 176.784 176.300 0.013 0.000 0.974 171 D CA 1.359 55.374 54.000 0.026 0.000 0.841 171 D CB 0.391 41.202 40.800 0.018 0.000 0.953 171 D HN 0.464 nan 8.370 nan 0.000 0.478 172 E N -1.171 119.029 120.200 -0.001 0.000 2.393 172 E HA 0.415 4.765 4.350 -0.000 0.000 0.273 172 E C -2.615 173.967 176.600 -0.030 0.000 0.918 172 E CA -2.142 54.251 56.400 -0.012 0.000 0.773 172 E CB 2.248 31.941 29.700 -0.013 0.000 1.275 172 E HN -0.256 nan 8.360 nan 0.000 0.451 173 P HA 0.119 nan 4.420 nan 0.000 0.271 173 P C -1.209 176.051 177.300 -0.067 0.000 1.216 173 P CA -0.369 62.691 63.100 -0.066 0.000 0.776 173 P CB 0.400 32.060 31.700 -0.066 0.000 0.881 174 L N 4.611 125.778 121.223 -0.094 0.000 2.282 174 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 174 L C -1.294 175.519 176.870 -0.096 0.000 1.033 174 L CA -0.266 54.521 54.840 -0.089 0.000 0.807 174 L CB 0.505 42.499 42.059 -0.108 0.000 1.209 174 L HN 0.133 nan 8.230 nan 0.000 0.423 175 L N 6.062 127.252 121.223 -0.055 0.000 2.319 175 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 175 L C -0.396 176.478 176.870 0.007 0.000 1.005 175 L CA -0.332 54.489 54.840 -0.033 0.000 0.828 175 L CB 1.270 43.332 42.059 0.006 0.000 1.227 175 L HN 0.389 nan 8.230 nan 0.000 0.415 176 K N 3.020 123.418 120.400 -0.003 0.000 2.264 176 K HA 0.314 4.634 4.320 -0.000 0.000 0.277 176 K C -0.359 176.330 176.600 0.149 0.000 1.067 176 K CA -0.423 55.897 56.287 0.056 0.000 0.900 176 K CB 0.940 33.445 32.500 0.009 0.000 1.124 176 K HN 0.501 nan 8.250 nan 0.000 0.469 177 H N 1.757 120.890 119.070 0.104 0.000 2.551 177 H HA 0.264 4.820 4.556 -0.000 0.000 0.358 177 H C -1.040 174.446 175.328 0.263 0.000 1.151 177 H CA -0.096 56.049 56.048 0.162 0.000 1.374 177 H CB 0.966 30.782 29.762 0.090 0.000 1.473 177 H HN 0.651 nan 8.280 nan 0.000 0.574 178 W N 3.817 124.827 121.300 -0.483 0.000 3.256 178 W HA 0.301 4.961 4.660 -0.000 0.000 0.324 178 W C -1.671 174.713 176.519 -0.225 0.000 1.196 178 W CA -0.455 56.784 57.345 -0.176 0.000 1.206 178 W CB 1.102 30.537 29.460 -0.042 0.000 1.385 178 W HN 0.755 nan 8.180 nan 0.000 0.522 179 E N 3.654 123.261 120.200 -0.989 0.000 2.401 179 E HA 0.282 4.632 4.350 -0.000 0.000 0.280 179 E C -1.759 174.170 176.600 -1.120 0.000 1.039 179 E CA -1.138 54.831 56.400 -0.718 0.000 0.814 179 E CB 1.465 31.102 29.700 -0.104 0.000 1.275 179 E HN 0.270 nan 8.360 nan 0.000 0.448 180 F N 2.704 122.250 119.950 -0.673 0.000 2.516 180 F HA 0.116 4.643 4.527 0.000 0.000 0.351 180 F C -0.315 175.343 175.800 -0.236 0.000 1.208 180 F CA -0.162 57.620 58.000 -0.364 0.000 1.073 180 F CB 0.016 38.995 39.000 -0.035 0.000 1.203 180 F HN 0.300 nan 8.300 nan 0.000 0.602 181 D N 5.890 125.945 120.400 -0.574 0.000 2.338 181 D HA 0.398 5.038 4.640 -0.000 0.000 0.255 181 D C 0.009 176.021 176.300 -0.480 0.000 1.237 181 D CA 0.374 54.132 54.000 -0.403 0.000 0.883 181 D CB 1.111 41.734 40.800 -0.295 0.000 1.087 181 D HN 0.585 nan 8.370 nan 0.000 0.485 182 A N 0.000 122.635 122.820 -0.308 0.000 2.254 182 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 182 A CA 0.000 51.905 52.037 -0.221 0.000 0.836 182 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486