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 1i3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA QFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVNKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKHWEF EE 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.110 176.117 -0.012 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 2 K N 1.073 121.472 120.400 -0.001 0.000 6.739 2 K HA -0.091 4.229 4.320 -0.000 0.000 0.734 2 K C -0.990 175.602 176.600 -0.013 0.000 2.222 2 K CA 0.402 56.687 56.287 -0.004 0.000 1.670 2 K CB -0.453 32.036 32.500 -0.018 0.000 1.867 2 K HN 0.554 nan 8.250 nan 0.000 0.308 3 E N 3.951 124.169 120.200 0.031 0.000 1.795 3 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 3 E C -0.217 176.390 176.600 0.010 0.000 1.238 3 E CA 0.534 56.983 56.400 0.080 0.000 1.001 3 E CB 0.104 29.919 29.700 0.193 0.000 1.065 3 E HN 0.302 nan 8.360 nan 0.000 0.418 4 E N 2.940 122.995 120.200 -0.243 0.000 2.151 4 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 4 E C -0.117 176.111 176.600 -0.620 0.000 0.936 4 E CA -0.473 55.772 56.400 -0.258 0.000 0.777 4 E CB 1.593 31.183 29.700 -0.185 0.000 1.108 4 E HN 0.368 nan 8.360 nan 0.000 0.401 5 H N 0.673 119.700 119.070 -0.071 0.000 3.016 5 H HA 0.397 4.953 4.556 -0.000 0.000 0.362 5 H C -0.830 174.396 175.328 -0.169 0.000 1.233 5 H CA -0.703 55.241 56.048 -0.174 0.000 1.124 5 H CB 2.493 32.174 29.762 -0.135 0.000 1.850 5 H HN 0.355 nan 8.280 nan 0.000 0.549 6 T N 2.491 116.950 114.554 -0.158 0.000 2.848 6 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 6 T C 0.203 174.828 174.700 -0.125 0.000 0.995 6 T CA -0.554 61.474 62.100 -0.120 0.000 0.970 6 T CB 1.077 69.866 68.868 -0.131 0.000 0.976 6 T HN 0.281 nan 8.240 nan 0.000 0.441 7 I N 3.831 124.383 120.570 -0.031 0.000 2.465 7 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 7 I C -0.764 175.265 176.117 -0.146 0.000 1.014 7 I CA -0.886 60.417 61.300 0.006 0.000 1.093 7 I CB 1.646 39.718 38.000 0.120 0.000 1.267 7 I HN 0.456 nan 8.210 nan 0.000 0.431 8 I N 5.437 125.851 120.570 -0.259 0.000 2.582 8 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 8 I C -0.622 175.099 176.117 -0.660 0.000 1.066 8 I CA -0.627 60.458 61.300 -0.357 0.000 1.053 8 I CB 2.300 40.165 38.000 -0.225 0.000 1.241 8 I HN 0.533 nan 8.210 nan 0.000 0.421 9 Q N 4.917 124.311 119.800 -0.677 0.000 2.347 9 Q HA 0.752 5.092 4.340 -0.000 0.000 0.262 9 Q C -1.395 174.324 176.000 -0.469 0.000 0.980 9 Q CA -0.622 54.691 55.803 -0.816 0.000 0.867 9 Q CB 1.813 30.151 28.738 -0.667 0.000 1.242 9 Q HN 0.808 nan 8.270 nan 0.000 0.453 10 A N 4.719 127.273 122.820 -0.443 0.000 2.343 10 A HA 0.598 4.918 4.320 -0.000 0.000 0.316 10 A C -1.267 176.187 177.584 -0.218 0.000 1.104 10 A CA -0.617 51.286 52.037 -0.223 0.000 0.768 10 A CB 1.324 20.270 19.000 -0.089 0.000 1.213 10 A HN 0.815 nan 8.150 nan 0.000 0.456 11 Q N 1.049 120.816 119.800 -0.056 0.000 2.377 11 Q HA 0.828 5.168 4.340 -0.000 0.000 0.279 11 Q C -1.404 174.715 176.000 0.198 0.000 1.049 11 Q CA -0.756 55.047 55.803 -0.000 0.000 0.825 11 Q CB 2.055 30.814 28.738 0.036 0.000 1.401 11 Q HN 1.172 nan 8.270 nan 0.000 0.404 12 F N -0.916 119.129 119.950 0.159 0.000 2.711 12 F HA 0.797 5.323 4.527 -0.001 0.000 0.313 12 F C -2.317 173.609 175.800 0.209 0.000 1.141 12 F CA -1.283 56.815 58.000 0.163 0.000 0.941 12 F CB 1.407 40.494 39.000 0.145 0.000 1.349 12 F HN 0.623 nan 8.300 nan 0.000 0.464 13 Y N 2.106 122.657 120.300 0.418 0.000 2.433 13 Y HA 0.735 5.284 4.550 -0.000 0.000 0.337 13 Y C -2.194 173.882 175.900 0.293 0.000 1.026 13 Y CA -1.423 56.839 58.100 0.270 0.000 1.037 13 Y CB 1.954 40.493 38.460 0.131 0.000 1.245 13 Y HN 0.947 nan 8.280 nan 0.000 0.443 14 L N 6.549 127.492 121.223 -0.466 0.000 2.365 14 L HA 0.755 5.095 4.340 -0.000 0.000 0.273 14 L C -2.009 174.598 176.870 -0.438 0.000 1.000 14 L CA -0.519 54.121 54.840 -0.333 0.000 0.819 14 L CB 1.614 43.542 42.059 -0.219 0.000 1.284 14 L HN 0.716 nan 8.230 nan 0.000 0.418 15 L N 5.581 126.667 121.223 -0.229 0.000 2.341 15 L HA 0.629 4.969 4.340 -0.000 0.000 0.267 15 L C -1.538 175.248 176.870 -0.140 0.000 1.009 15 L CA -1.384 53.366 54.840 -0.149 0.000 0.819 15 L CB 2.432 44.465 42.059 -0.044 0.000 1.323 15 L HN 0.555 nan 8.230 nan 0.000 0.425 16 P HA 0.068 nan 4.420 nan 0.000 0.255 16 P C -0.003 177.248 177.300 -0.082 0.000 1.301 16 P CA 0.161 63.206 63.100 -0.092 0.000 0.817 16 P CB 0.253 31.897 31.700 -0.093 0.000 1.259 17 D N 1.395 121.730 120.400 -0.108 0.000 2.219 17 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 17 D C 0.449 176.708 176.300 -0.069 0.000 0.970 17 D CA 0.676 54.636 54.000 -0.067 0.000 0.851 17 D CB -0.316 40.448 40.800 -0.060 0.000 0.943 17 D HN 0.111 nan 8.370 nan 0.000 0.488 18 K N -0.033 120.270 120.400 -0.162 0.000 3.125 18 K HA -0.167 4.153 4.320 -0.000 0.000 0.268 18 K C -0.742 175.792 176.600 -0.110 0.000 1.078 18 K CA 0.293 56.502 56.287 -0.131 0.000 0.775 18 K CB -0.833 31.715 32.500 0.079 0.000 1.253 18 K HN 0.136 nan 8.250 nan 0.000 0.486 19 R N 0.131 120.485 120.500 -0.243 0.000 2.664 19 R HA 0.663 5.003 4.340 -0.000 0.000 0.286 19 R C 0.474 176.738 176.300 -0.060 0.000 0.967 19 R CA -0.412 55.659 56.100 -0.047 0.000 0.933 19 R CB 1.986 32.308 30.300 0.037 0.000 1.146 19 R HN 0.290 nan 8.270 nan 0.000 0.468 20 G N 0.479 109.286 108.800 0.011 0.000 2.660 20 G HA2 0.624 4.583 3.960 -0.000 0.000 0.294 20 G HA3 0.624 4.583 3.960 -0.000 0.000 0.294 20 G C -1.270 173.418 174.900 -0.352 0.000 1.369 20 G CA -0.416 44.606 45.100 -0.129 0.000 0.912 20 G HN 0.394 nan 8.290 nan 0.000 0.479 21 E N -0.701 119.070 120.200 -0.714 0.000 2.390 21 E HA 0.490 4.839 4.350 -0.000 0.000 0.277 21 E C -2.087 174.426 176.600 -0.145 0.000 0.939 21 E CA -0.715 55.449 56.400 -0.394 0.000 0.769 21 E CB 3.234 32.656 29.700 -0.463 0.000 1.251 21 E HN 0.355 nan 8.360 nan 0.000 0.450 22 F N 3.190 123.104 119.950 -0.061 0.000 2.585 22 F HA 0.531 5.058 4.527 -0.001 0.000 0.319 22 F C -1.537 174.278 175.800 0.025 0.000 1.165 22 F CA -0.631 57.377 58.000 0.012 0.000 0.949 22 F CB 1.179 40.228 39.000 0.081 0.000 1.218 22 F HN 0.497 nan 8.300 nan 0.000 0.453 23 M N 4.716 124.086 119.600 -0.382 0.000 2.569 23 M HA 0.649 5.129 4.480 -0.000 0.000 0.279 23 M C -2.364 173.659 176.300 -0.460 0.000 1.253 23 M CA -0.613 54.509 55.300 -0.296 0.000 0.867 23 M CB 1.757 34.314 32.600 -0.072 0.000 1.727 23 M HN 0.316 nan 8.290 nan 0.000 0.467 24 F N 0.808 120.250 119.950 -0.847 0.000 2.507 24 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 24 F C -0.549 175.057 175.800 -0.322 0.000 1.068 24 F CA -0.323 57.290 58.000 -0.645 0.000 0.965 24 F CB 1.546 40.019 39.000 -0.877 0.000 1.192 24 F HN 0.774 nan 8.300 nan 0.000 0.476 25 D N 2.322 122.651 120.400 -0.119 0.000 2.879 25 D HA 0.214 4.854 4.640 -0.000 0.000 0.236 25 D C -1.956 174.408 176.300 0.107 0.000 1.171 25 D CA -0.237 53.767 54.000 0.006 0.000 0.868 25 D CB 1.922 42.693 40.800 -0.049 0.000 1.598 25 D HN 0.300 nan 8.370 nan 0.000 0.497 26 F N 3.309 123.265 119.950 0.010 0.000 2.445 26 F HA 0.251 4.778 4.527 -0.000 0.000 0.348 26 F C -0.056 175.771 175.800 0.046 0.000 1.125 26 F CA -0.696 57.318 58.000 0.024 0.000 0.983 26 F CB 0.636 39.642 39.000 0.010 0.000 1.198 26 F HN 0.291 nan 8.300 nan 0.000 0.436 27 D N 4.499 124.619 120.400 -0.467 0.000 2.737 27 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 27 D C 1.240 177.475 176.300 -0.109 0.000 1.155 27 D CA 1.770 55.571 54.000 -0.333 0.000 0.667 27 D CB -1.143 39.409 40.800 -0.414 0.000 1.060 27 D HN 1.223 nan 8.370 nan 0.000 0.427 28 G N -0.813 107.958 108.800 -0.047 0.000 2.175 28 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.244 28 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.244 28 G C -0.248 174.703 174.900 0.083 0.000 0.982 28 G CA 0.245 45.358 45.100 0.022 0.000 0.641 28 G HN 0.439 nan 8.290 nan 0.000 0.527 29 D N 0.394 120.858 120.400 0.107 0.000 2.350 29 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 29 D C 0.040 176.448 176.300 0.179 0.000 1.036 29 D CA -0.447 53.646 54.000 0.156 0.000 0.848 29 D CB 1.627 42.542 40.800 0.191 0.000 1.307 29 D HN 0.407 nan 8.370 nan 0.000 0.469 30 E N 2.315 122.625 120.200 0.183 0.000 2.366 30 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 30 E C 0.629 177.377 176.600 0.246 0.000 1.015 30 E CA -0.146 56.361 56.400 0.178 0.000 0.906 30 E CB 0.641 30.457 29.700 0.194 0.000 0.979 30 E HN 0.429 nan 8.360 nan 0.000 0.443 31 I N 4.731 125.411 120.570 0.183 0.000 2.429 31 I HA 0.060 4.230 4.170 -0.000 0.000 0.247 31 I C 0.435 176.827 176.117 0.459 0.000 1.099 31 I CA 0.505 61.972 61.300 0.279 0.000 1.422 31 I CB -0.050 38.099 38.000 0.249 0.000 1.112 31 I HN 0.495 nan 8.210 nan 0.000 0.430 32 F N -0.366 119.653 119.950 0.115 0.000 2.842 32 F HA 0.473 5.000 4.527 -0.000 0.000 0.319 32 F C -1.006 174.801 175.800 0.012 0.000 1.159 32 F CA -1.277 56.677 58.000 -0.076 0.000 0.902 32 F CB 0.791 39.406 39.000 -0.642 0.000 1.311 32 F HN -0.036 nan 8.300 nan 0.000 0.453 33 H N -0.634 118.512 119.070 0.127 0.000 2.985 33 H HA 0.823 5.379 4.556 -0.000 0.000 0.360 33 H C -2.118 173.356 175.328 0.245 0.000 1.221 33 H CA -1.239 54.877 56.048 0.114 0.000 1.121 33 H CB 1.604 31.421 29.762 0.092 0.000 1.854 33 H HN 0.698 nan 8.280 nan 0.000 0.551 34 V N 1.683 121.813 119.914 0.360 0.000 2.384 34 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 34 V C 0.187 176.442 176.094 0.268 0.000 1.020 34 V CA -0.646 61.793 62.300 0.233 0.000 0.850 34 V CB 1.329 33.291 31.823 0.233 0.000 0.987 34 V HN 0.764 nan 8.190 nan 0.000 0.436 35 D N 4.793 125.312 120.400 0.198 0.000 2.367 35 D HA 0.076 4.716 4.640 -0.000 0.000 0.255 35 D C 1.545 177.927 176.300 0.136 0.000 1.300 35 D CA -0.111 54.011 54.000 0.203 0.000 0.959 35 D CB 0.778 41.674 40.800 0.160 0.000 1.064 35 D HN 0.660 nan 8.370 nan 0.000 0.509 36 I N 0.724 121.375 120.570 0.135 0.000 2.479 36 I HA -0.228 3.942 4.170 -0.000 0.000 0.258 36 I C 1.135 177.304 176.117 0.087 0.000 1.165 36 I CA 1.250 62.612 61.300 0.102 0.000 1.422 36 I CB 0.065 38.129 38.000 0.106 0.000 1.087 36 I HN 0.160 nan 8.210 nan 0.000 0.441 37 E N 1.183 121.439 120.200 0.093 0.000 2.307 37 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 37 E C 1.560 178.199 176.600 0.066 0.000 0.975 37 E CA 0.391 56.838 56.400 0.079 0.000 0.878 37 E CB 0.196 29.947 29.700 0.085 0.000 0.845 37 E HN 0.374 nan 8.360 nan 0.000 0.488 38 K N 0.930 121.373 120.400 0.072 0.000 2.358 38 K HA 0.079 4.399 4.320 -0.000 0.000 0.197 38 K C 0.386 177.011 176.600 0.042 0.000 1.025 38 K CA 0.195 56.516 56.287 0.057 0.000 1.104 38 K CB 0.104 32.644 32.500 0.065 0.000 0.855 38 K HN -0.071 nan 8.250 nan 0.000 0.531 39 S N 0.787 116.512 115.700 0.042 0.000 3.491 39 S HA -0.249 4.221 4.470 -0.000 0.000 0.371 39 S C -0.594 174.014 174.600 0.012 0.000 0.980 39 S CA 1.089 59.302 58.200 0.022 0.000 1.204 39 S CB -1.296 61.910 63.200 0.009 0.000 0.915 39 S HN 0.602 nan 8.310 nan 0.000 0.482 40 E N 0.439 120.650 120.200 0.019 0.000 2.275 40 E HA 0.381 4.731 4.350 -0.000 0.000 0.270 40 E C -0.700 175.878 176.600 -0.038 0.000 0.882 40 E CA -0.673 55.726 56.400 -0.002 0.000 0.758 40 E CB 1.629 31.334 29.700 0.010 0.000 1.195 40 E HN 0.278 nan 8.360 nan 0.000 0.419 41 T N 5.021 119.529 114.554 -0.077 0.000 2.752 41 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 41 T C 0.064 174.566 174.700 -0.330 0.000 0.923 41 T CA -0.198 61.773 62.100 -0.215 0.000 1.112 41 T CB -0.149 68.537 68.868 -0.302 0.000 0.884 41 T HN 0.266 nan 8.240 nan 0.000 0.525 42 I N 3.775 124.097 120.570 -0.412 0.000 2.330 42 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 42 I C -0.193 175.738 176.117 -0.310 0.000 1.001 42 I CA -1.318 59.773 61.300 -0.348 0.000 1.193 42 I CB 0.741 38.451 38.000 -0.484 0.000 1.345 42 I HN 0.663 nan 8.210 nan 0.000 0.461 43 W N 5.203 126.563 121.300 0.099 0.000 2.251 43 W HA 0.349 5.010 4.660 0.000 0.000 0.329 43 W C 1.687 178.346 176.519 0.233 0.000 1.234 43 W CA -0.495 56.994 57.345 0.239 0.000 1.228 43 W CB 0.585 30.179 29.460 0.222 0.000 1.135 43 W HN 0.476 nan 8.180 nan 0.000 0.576 44 R N 1.448 122.290 120.500 0.570 0.000 2.075 44 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 44 R C -0.004 176.408 176.300 0.187 0.000 1.126 44 R CA 1.465 57.794 56.100 0.381 0.000 0.963 44 R CB -0.472 30.094 30.300 0.443 0.000 0.858 44 R HN 0.512 nan 8.270 nan 0.000 0.435 45 L N 0.964 122.201 121.223 0.023 0.000 2.349 45 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 45 L C 1.054 177.775 176.870 -0.248 0.000 0.996 45 L CA -0.494 54.137 54.840 -0.349 0.000 0.825 45 L CB 1.869 43.364 42.059 -0.941 0.000 1.243 45 L HN 0.274 nan 8.230 nan 0.000 0.412 46 E N 2.836 122.977 120.200 -0.097 0.000 2.136 46 E HA -0.309 4.041 4.350 -0.000 0.000 0.208 46 E C 1.483 178.015 176.600 -0.112 0.000 1.035 46 E CA 2.488 58.865 56.400 -0.039 0.000 0.838 46 E CB 0.214 29.889 29.700 -0.041 0.000 0.748 46 E HN 0.823 nan 8.360 nan 0.000 0.459 47 E N -0.602 119.493 120.200 -0.176 0.000 2.331 47 E HA -0.206 4.143 4.350 -0.000 0.000 0.199 47 E C 1.689 178.330 176.600 0.068 0.000 1.008 47 E CA 0.916 57.265 56.400 -0.084 0.000 0.843 47 E CB -0.407 29.250 29.700 -0.072 0.000 0.761 47 E HN 0.299 nan 8.360 nan 0.000 0.507 48 F N 1.742 121.666 119.950 -0.043 0.000 2.293 48 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 48 F C 2.635 178.039 175.800 -0.660 0.000 1.086 48 F CA 0.311 58.214 58.000 -0.162 0.000 1.375 48 F CB -0.945 38.034 39.000 -0.035 0.000 1.045 48 F HN 0.130 nan 8.300 nan 0.000 0.516 49 A N 0.383 122.752 122.820 -0.752 0.000 1.940 49 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 49 A C 2.153 179.413 177.584 -0.539 0.000 1.176 49 A CA 1.529 52.943 52.037 -1.037 0.000 0.631 49 A CB -0.698 17.933 19.000 -0.615 0.000 0.814 49 A HN 0.363 nan 8.150 nan 0.000 0.446 50 K N -1.597 118.570 120.400 -0.388 0.000 2.555 50 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 50 K C 0.089 176.288 176.600 -0.668 0.000 1.032 50 K CA 0.682 56.672 56.287 -0.496 0.000 1.004 50 K CB -0.150 32.007 32.500 -0.571 0.000 0.804 50 K HN 0.594 nan 8.250 nan 0.000 0.496 51 F N -0.176 119.625 119.950 -0.247 0.000 2.706 51 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 51 F C 0.513 176.200 175.800 -0.189 0.000 1.096 51 F CA -0.564 57.327 58.000 -0.182 0.000 1.219 51 F CB 1.001 39.915 39.000 -0.143 0.000 1.051 51 F HN -0.116 nan 8.300 nan 0.000 0.568 52 A N -0.396 122.345 122.820 -0.131 0.000 2.415 52 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 52 A C -0.993 176.574 177.584 -0.027 0.000 1.019 52 A CA -0.155 51.849 52.037 -0.055 0.000 0.603 52 A CB 0.381 19.401 19.000 0.033 0.000 1.382 52 A HN 0.139 nan 8.150 nan 0.000 0.483 53 S N -0.812 114.978 115.700 0.150 0.000 2.607 53 S HA 0.882 5.352 4.470 -0.000 0.000 0.273 53 S C -1.296 173.432 174.600 0.214 0.000 1.148 53 S CA -0.506 57.847 58.200 0.256 0.000 0.833 53 S CB 1.713 64.969 63.200 0.093 0.000 1.130 53 S HN 2.106 nan 8.310 nan 0.000 0.470 54 F N 0.812 120.707 119.950 -0.090 0.000 2.605 54 F HA 0.427 4.953 4.527 -0.001 0.000 0.320 54 F C -1.077 174.596 175.800 -0.211 0.000 1.159 54 F CA -0.517 57.323 58.000 -0.267 0.000 0.999 54 F CB 1.771 40.355 39.000 -0.694 0.000 1.258 54 F HN 0.795 nan 8.300 nan 0.000 0.464 55 E N 5.295 125.003 120.200 -0.821 0.000 2.220 55 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 55 E C 0.717 176.968 176.600 -0.582 0.000 1.099 55 E CA 0.256 56.323 56.400 -0.555 0.000 0.907 55 E CB 1.334 30.761 29.700 -0.455 0.000 1.022 55 E HN 0.763 nan 8.360 nan 0.000 0.428 56 A N 4.069 126.745 122.820 -0.240 0.000 1.948 56 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 56 A C 1.973 179.476 177.584 -0.135 0.000 1.177 56 A CA 1.274 53.251 52.037 -0.100 0.000 0.636 56 A CB -0.143 18.833 19.000 -0.040 0.000 0.815 56 A HN 0.527 nan 8.150 nan 0.000 0.449 57 Q N -0.624 119.082 119.800 -0.157 0.000 2.170 57 Q HA -0.140 4.199 4.340 -0.000 0.000 0.203 57 Q C 2.218 178.124 176.000 -0.158 0.000 0.976 57 Q CA 1.457 57.184 55.803 -0.128 0.000 0.858 57 Q CB -0.893 27.780 28.738 -0.108 0.000 0.907 57 Q HN 0.688 nan 8.270 nan 0.000 0.433 58 G N 0.747 109.399 108.800 -0.247 0.000 2.446 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 58 G C 1.545 176.321 174.900 -0.208 0.000 1.168 58 G CA 1.300 46.259 45.100 -0.236 0.000 0.771 58 G HN 0.470 nan 8.290 nan 0.000 0.551 59 A N 0.433 123.076 122.820 -0.295 0.000 1.930 59 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 59 A C 2.414 179.855 177.584 -0.239 0.000 1.175 59 A CA 1.122 52.808 52.037 -0.584 0.000 0.627 59 A CB -0.335 18.187 19.000 -0.797 0.000 0.815 59 A HN 0.356 nan 8.150 nan 0.000 0.443 60 L N -0.947 120.202 121.223 -0.123 0.000 2.141 60 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 60 L C 3.051 179.900 176.870 -0.036 0.000 1.094 60 L CA 0.950 55.763 54.840 -0.046 0.000 0.763 60 L CB -0.621 41.418 42.059 -0.034 0.000 0.908 60 L HN 0.473 nan 8.230 nan 0.000 0.437 61 A N 0.455 123.244 122.820 -0.051 0.000 1.873 61 A HA -0.217 4.102 4.320 -0.000 0.000 0.215 61 A C 1.998 179.586 177.584 0.005 0.000 1.186 61 A CA 1.985 54.006 52.037 -0.028 0.000 0.616 61 A CB -0.605 18.375 19.000 -0.033 0.000 0.823 61 A HN 0.380 nan 8.150 nan 0.000 0.442 62 N N 0.149 118.867 118.700 0.030 0.000 2.104 62 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 62 N C 1.501 177.083 175.510 0.120 0.000 1.024 62 N CA 1.601 54.722 53.050 0.118 0.000 0.853 62 N CB -0.269 38.371 38.487 0.255 0.000 1.008 62 N HN 0.399 nan 8.380 nan 0.000 0.424 63 I N 0.728 121.361 120.570 0.105 0.000 2.208 63 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 63 I C 2.188 178.290 176.117 -0.025 0.000 1.097 63 I CA 0.954 62.303 61.300 0.083 0.000 1.363 63 I CB -1.552 36.496 38.000 0.079 0.000 1.051 63 I HN 0.097 nan 8.210 nan 0.000 0.413 64 A N 0.648 123.441 122.820 -0.046 0.000 1.940 64 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 64 A C 2.561 180.097 177.584 -0.079 0.000 1.176 64 A CA 1.746 53.725 52.037 -0.097 0.000 0.631 64 A CB -0.933 18.030 19.000 -0.061 0.000 0.814 64 A HN 0.254 nan 8.150 nan 0.000 0.446 65 V N 0.707 120.610 119.914 -0.019 0.000 2.343 65 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 65 V C 2.129 178.228 176.094 0.009 0.000 1.051 65 V CA 2.353 64.655 62.300 0.004 0.000 1.036 65 V CB -1.148 30.698 31.823 0.039 0.000 0.654 65 V HN 0.676 nan 8.190 nan 0.000 0.451 66 N N -0.263 118.456 118.700 0.030 0.000 2.223 66 N HA -0.197 4.542 4.740 -0.000 0.000 0.185 66 N C 1.888 177.412 175.510 0.024 0.000 1.016 66 N CA 1.096 54.190 53.050 0.074 0.000 0.863 66 N CB -0.156 38.423 38.487 0.154 0.000 0.983 66 N HN 0.462 nan 8.380 nan 0.000 0.429 67 K N 1.069 121.364 120.400 -0.174 0.000 2.025 67 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 67 K C 2.046 178.563 176.600 -0.139 0.000 1.049 67 K CA 1.176 57.216 56.287 -0.411 0.000 0.933 67 K CB -0.056 31.992 32.500 -0.752 0.000 0.714 67 K HN 0.121 nan 8.250 nan 0.000 0.438 68 A N 1.499 124.264 122.820 -0.093 0.000 1.898 68 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 68 A C 1.782 179.368 177.584 0.002 0.000 1.181 68 A CA 1.628 53.643 52.037 -0.036 0.000 0.620 68 A CB -0.635 18.347 19.000 -0.029 0.000 0.819 68 A HN 0.368 nan 8.150 nan 0.000 0.442 69 N N -0.128 118.582 118.700 0.017 0.000 2.223 69 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 69 N C 1.528 177.072 175.510 0.056 0.000 1.016 69 N CA 1.329 54.401 53.050 0.038 0.000 0.863 69 N CB -0.554 37.963 38.487 0.049 0.000 0.983 69 N HN 0.413 nan 8.380 nan 0.000 0.429 70 L N 1.655 122.928 121.223 0.083 0.000 2.046 70 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 70 L C 1.441 178.360 176.870 0.081 0.000 1.077 70 L CA 1.834 56.743 54.840 0.115 0.000 0.747 70 L CB -0.716 41.477 42.059 0.223 0.000 0.896 70 L HN 0.015 nan 8.230 nan 0.000 0.432 71 D N -0.835 119.603 120.400 0.064 0.000 2.123 71 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 71 D C 2.325 178.644 176.300 0.032 0.000 0.992 71 D CA 1.677 55.704 54.000 0.045 0.000 0.833 71 D CB -0.198 40.620 40.800 0.030 0.000 0.954 71 D HN 0.284 nan 8.370 nan 0.000 0.455 72 V N 1.290 121.221 119.914 0.028 0.000 2.343 72 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 72 V C 2.472 178.580 176.094 0.022 0.000 1.051 72 V CA 1.196 63.509 62.300 0.021 0.000 1.036 72 V CB -0.328 31.507 31.823 0.020 0.000 0.654 72 V HN 0.199 nan 8.190 nan 0.000 0.451 73 M N -0.328 119.290 119.600 0.029 0.000 2.159 73 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 73 M C 2.091 178.402 176.300 0.019 0.000 1.063 73 M CA 1.628 56.944 55.300 0.025 0.000 1.110 73 M CB -1.213 31.408 32.600 0.035 0.000 1.374 73 M HN 0.348 nan 8.290 nan 0.000 0.411 74 K N -0.102 120.312 120.400 0.023 0.000 2.026 74 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 74 K C 1.924 178.528 176.600 0.008 0.000 1.048 74 K CA 0.988 57.283 56.287 0.014 0.000 0.929 74 K CB -0.124 32.387 32.500 0.018 0.000 0.713 74 K HN 0.292 nan 8.250 nan 0.000 0.439 75 E N 0.665 120.871 120.200 0.010 0.000 2.110 75 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 75 E C 1.958 178.560 176.600 0.004 0.000 0.988 75 E CA 0.967 57.371 56.400 0.006 0.000 0.804 75 E CB -0.148 29.556 29.700 0.007 0.000 0.745 75 E HN 0.240 nan 8.360 nan 0.000 0.458 76 R N 0.991 121.494 120.500 0.005 0.000 2.237 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 76 R C 1.608 177.908 176.300 -0.001 0.000 1.080 76 R CA 1.328 57.430 56.100 0.003 0.000 0.995 76 R CB 0.142 30.445 30.300 0.005 0.000 0.875 76 R HN 0.118 nan 8.270 nan 0.000 0.462 77 S N -1.138 114.561 115.700 -0.002 0.000 2.650 77 S HA 0.072 4.542 4.470 -0.000 0.000 0.240 77 S C 0.120 174.716 174.600 -0.008 0.000 1.007 77 S CA -0.116 58.081 58.200 -0.006 0.000 0.984 77 S CB 0.205 63.400 63.200 -0.008 0.000 0.910 77 S HN 0.428 nan 8.310 nan 0.000 0.509 78 N N 3.288 121.985 118.700 -0.006 0.000 2.738 78 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 78 N C -0.631 174.872 175.510 -0.010 0.000 1.047 78 N CA 0.908 53.954 53.050 -0.007 0.000 0.707 78 N CB -2.269 36.213 38.487 -0.008 0.000 0.937 78 N HN 0.556 nan 8.380 nan 0.000 0.545 79 N N -1.761 116.934 118.700 -0.010 0.000 2.710 79 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 79 N C -0.982 174.515 175.510 -0.021 0.000 1.059 79 N CA 1.647 54.688 53.050 -0.015 0.000 0.720 79 N CB -1.492 36.985 38.487 -0.016 0.000 0.983 79 N HN 0.482 nan 8.380 nan 0.000 0.544 80 T N 2.218 116.761 114.554 -0.019 0.000 2.729 80 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 80 T C -1.125 173.559 174.700 -0.026 0.000 0.928 80 T CA -0.746 61.341 62.100 -0.022 0.000 1.045 80 T CB 1.806 70.662 68.868 -0.019 0.000 0.902 80 T HN 0.164 nan 8.240 nan 0.000 0.500 81 P HA 0.590 nan 4.420 nan 0.000 0.281 81 P C -0.895 176.387 177.300 -0.030 0.000 1.281 81 P CA -0.618 62.460 63.100 -0.037 0.000 0.811 81 P CB 1.185 32.853 31.700 -0.053 0.000 1.154 82 D N -1.438 118.946 120.400 -0.027 0.000 2.525 82 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 82 D C -0.463 175.834 176.300 -0.005 0.000 1.072 82 D CA -0.457 53.534 54.000 -0.016 0.000 1.067 82 D CB 1.311 42.103 40.800 -0.014 0.000 1.282 82 D HN 0.445 nan 8.370 nan 0.000 0.587 83 A N 0.726 123.553 122.820 0.012 0.000 2.354 83 A HA 0.291 4.611 4.320 -0.000 0.000 0.269 83 A C 0.317 177.939 177.584 0.063 0.000 1.109 83 A CA -0.476 51.579 52.037 0.030 0.000 0.800 83 A CB 0.046 19.066 19.000 0.032 0.000 1.045 83 A HN 0.424 nan 8.150 nan 0.000 0.489 84 N N 0.491 119.243 118.700 0.086 0.000 2.479 84 N HA 0.235 4.975 4.740 -0.000 0.000 0.257 84 N C -0.824 174.797 175.510 0.184 0.000 1.232 84 N CA 0.152 53.301 53.050 0.164 0.000 0.920 84 N CB 1.254 39.859 38.487 0.197 0.000 1.105 84 N HN 0.317 nan 8.380 nan 0.000 0.444 85 V N 1.681 121.733 119.914 0.231 0.000 2.313 85 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 85 V C 0.488 176.633 176.094 0.084 0.000 1.017 85 V CA -0.983 61.401 62.300 0.141 0.000 0.823 85 V CB 0.882 32.768 31.823 0.105 0.000 1.010 85 V HN 0.748 nan 8.190 nan 0.000 0.443 86 A N 8.652 131.503 122.820 0.053 0.000 2.483 86 A HA 0.605 4.924 4.320 -0.000 0.000 0.238 86 A C -2.006 175.503 177.584 -0.125 0.000 1.070 86 A CA -0.714 51.292 52.037 -0.052 0.000 0.770 86 A CB 0.021 19.017 19.000 -0.006 0.000 1.008 86 A HN 0.631 nan 8.150 nan 0.000 0.497 87 P HA 0.362 nan 4.420 nan 0.000 0.285 87 P C -0.789 176.395 177.300 -0.193 0.000 1.269 87 P CA -0.468 62.504 63.100 -0.214 0.000 0.844 87 P CB 1.252 32.648 31.700 -0.505 0.000 1.094 88 E N 0.017 120.113 120.200 -0.173 0.000 2.277 88 E HA 0.436 4.786 4.350 -0.000 0.000 0.274 88 E C -0.733 175.734 176.600 -0.222 0.000 1.022 88 E CA -0.897 55.410 56.400 -0.154 0.000 0.853 88 E CB 1.345 30.975 29.700 -0.116 0.000 1.086 88 E HN 0.168 nan 8.360 nan 0.000 0.397 89 V N 2.049 121.860 119.914 -0.173 0.000 2.656 89 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 89 V C -0.456 175.589 176.094 -0.082 0.000 1.051 89 V CA -0.691 61.496 62.300 -0.188 0.000 0.893 89 V CB 2.194 33.892 31.823 -0.208 0.000 0.999 89 V HN 0.697 nan 8.190 nan 0.000 0.426 90 T N 3.111 117.642 114.554 -0.038 0.000 2.971 90 T HA 0.566 4.916 4.350 -0.000 0.000 0.304 90 T C -0.849 173.898 174.700 0.079 0.000 1.038 90 T CA -0.455 61.684 62.100 0.065 0.000 1.007 90 T CB 1.864 70.825 68.868 0.154 0.000 1.055 90 T HN 0.364 nan 8.240 nan 0.000 0.451 91 V N 5.370 125.341 119.914 0.096 0.000 2.417 91 V HA 0.787 4.907 4.120 -0.000 0.000 0.291 91 V C -0.168 175.981 176.094 0.091 0.000 1.024 91 V CA -0.725 61.629 62.300 0.090 0.000 0.861 91 V CB 1.020 32.917 31.823 0.123 0.000 0.985 91 V HN 0.820 nan 8.190 nan 0.000 0.436 92 L N 2.634 123.849 121.223 -0.013 0.000 2.491 92 L HA 0.919 5.259 4.340 -0.000 0.000 0.254 92 L C -0.200 176.560 176.870 -0.184 0.000 1.048 92 L CA -0.693 54.132 54.840 -0.024 0.000 0.855 92 L CB 2.376 44.489 42.059 0.091 0.000 1.466 92 L HN 0.562 nan 8.230 nan 0.000 0.409 93 S N -0.252 115.382 115.700 -0.111 0.000 2.610 93 S HA 0.395 4.865 4.470 -0.000 0.000 0.273 93 S C 0.713 175.330 174.600 0.029 0.000 1.274 93 S CA -0.429 57.711 58.200 -0.100 0.000 1.023 93 S CB 1.802 65.041 63.200 0.065 0.000 0.962 93 S HN 0.934 nan 8.310 nan 0.000 0.523 94 R N 1.104 121.634 120.500 0.049 0.000 2.115 94 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 94 R C 0.528 176.858 176.300 0.050 0.000 1.111 94 R CA 1.413 57.548 56.100 0.059 0.000 0.976 94 R CB -0.194 30.134 30.300 0.047 0.000 0.870 94 R HN 0.895 nan 8.270 nan 0.000 0.445 95 S N -1.495 114.243 115.700 0.063 0.000 2.656 95 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 95 S C -2.969 171.686 174.600 0.091 0.000 1.168 95 S CA -1.669 56.566 58.200 0.058 0.000 0.817 95 S CB 1.903 65.120 63.200 0.029 0.000 1.146 95 S HN -0.120 nan 8.310 nan 0.000 0.475 96 P HA 0.185 nan 4.420 nan 0.000 0.264 96 P C -0.914 176.468 177.300 0.136 0.000 1.183 96 P CA -0.178 62.991 63.100 0.114 0.000 0.763 96 P CB 0.218 31.968 31.700 0.083 0.000 0.807 97 V N 4.890 124.938 119.914 0.223 0.000 2.432 97 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 97 V C 0.292 176.527 176.094 0.235 0.000 1.043 97 V CA -0.054 62.410 62.300 0.273 0.000 0.925 97 V CB 0.562 32.711 31.823 0.542 0.000 0.985 97 V HN 0.532 nan 8.190 nan 0.000 0.466 98 N N 4.383 123.129 118.700 0.078 0.000 2.480 98 N HA 0.430 5.170 4.740 -0.000 0.000 0.289 98 N C -0.659 174.782 175.510 -0.116 0.000 1.073 98 N CA -0.592 52.469 53.050 0.020 0.000 0.885 98 N CB 2.380 40.873 38.487 0.010 0.000 1.421 98 N HN 0.515 nan 8.380 nan 0.000 0.503 99 L N 0.955 122.048 121.223 -0.216 0.000 2.628 99 L HA -0.094 4.246 4.340 -0.000 0.000 0.292 99 L C 1.705 178.474 176.870 -0.169 0.000 1.250 99 L CA 0.987 55.659 54.840 -0.280 0.000 0.892 99 L CB -0.118 41.774 42.059 -0.279 0.000 1.138 99 L HN 0.933 nan 8.230 nan 0.000 0.502 100 G N 1.718 110.417 108.800 -0.168 0.000 2.220 100 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 100 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 100 G C 0.282 175.105 174.900 -0.128 0.000 0.977 100 G CA 0.502 45.527 45.100 -0.125 0.000 0.634 100 G HN 0.712 nan 8.290 nan 0.000 0.539 101 E N 1.516 121.626 120.200 -0.150 0.000 2.146 101 E HA 0.483 4.832 4.350 -0.000 0.000 0.282 101 E C -2.321 174.152 176.600 -0.211 0.000 0.989 101 E CA -2.407 53.908 56.400 -0.142 0.000 0.799 101 E CB 1.229 30.866 29.700 -0.104 0.000 1.088 101 E HN 0.125 nan 8.360 nan 0.000 0.397 102 P HA -0.032 nan 4.420 nan 0.000 0.264 102 P C -0.771 176.363 177.300 -0.277 0.000 1.179 102 P CA 0.310 63.269 63.100 -0.236 0.000 0.763 102 P CB 0.512 32.123 31.700 -0.149 0.000 0.806 103 N N 1.862 120.318 118.700 -0.407 0.000 3.418 103 N HA 0.552 5.291 4.740 -0.000 0.000 0.316 103 N C -1.605 173.876 175.510 -0.047 0.000 1.601 103 N CA -0.496 52.379 53.050 -0.291 0.000 0.805 103 N CB 1.283 39.505 38.487 -0.442 0.000 1.873 103 N HN 0.139 nan 8.380 nan 0.000 0.615 104 I N 1.585 122.287 120.570 0.220 0.000 2.571 104 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 104 I C -0.635 175.512 176.117 0.050 0.000 1.115 104 I CA -0.497 60.918 61.300 0.192 0.000 1.045 104 I CB 2.440 40.466 38.000 0.043 0.000 1.238 104 I HN 0.294 nan 8.210 nan 0.000 0.424 105 L N 6.667 127.683 121.223 -0.345 0.000 2.305 105 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 105 L C -0.447 176.353 176.870 -0.116 0.000 1.085 105 L CA -0.383 54.064 54.840 -0.655 0.000 0.813 105 L CB 1.053 42.362 42.059 -1.250 0.000 1.157 105 L HN 0.445 nan 8.230 nan 0.000 0.436 106 I N 3.237 123.827 120.570 0.033 0.000 2.354 106 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 106 I C -0.317 175.954 176.117 0.257 0.000 0.989 106 I CA -0.337 61.107 61.300 0.240 0.000 1.188 106 I CB 1.870 40.015 38.000 0.242 0.000 1.342 106 I HN 0.547 nan 8.210 nan 0.000 0.457 107 c N 7.890 126.640 118.600 0.249 0.000 2.250 107 c HA 0.395 4.965 4.570 -0.000 0.000 0.319 107 c C -0.206 173.873 174.090 -0.018 0.000 1.124 107 c CA -0.649 55.668 56.329 -0.020 0.000 1.527 107 c CB -0.836 41.371 42.510 -0.503 0.000 2.001 107 c HN 0.594 nan 8.230 nan 0.000 0.435 108 F N 7.584 127.432 119.950 -0.170 0.000 2.413 108 F HA 0.571 5.098 4.527 -0.000 0.000 0.359 108 F C 0.001 175.625 175.800 -0.292 0.000 1.122 108 F CA -1.121 56.689 58.000 -0.316 0.000 1.160 108 F CB 0.352 39.207 39.000 -0.241 0.000 1.146 108 F HN 0.461 nan 8.300 nan 0.000 0.514 109 I N 5.903 126.070 120.570 -0.672 0.000 2.312 109 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 109 I C -0.567 175.152 176.117 -0.664 0.000 1.008 109 I CA -0.471 60.458 61.300 -0.619 0.000 1.226 109 I CB 1.168 38.842 38.000 -0.543 0.000 1.371 109 I HN 0.438 nan 8.210 nan 0.000 0.468 110 D N 5.207 125.260 120.400 -0.579 0.000 2.523 110 D HA 0.337 4.977 4.640 -0.000 0.000 0.236 110 D C -0.667 175.595 176.300 -0.062 0.000 1.094 110 D CA -0.658 53.079 54.000 -0.439 0.000 0.942 110 D CB 1.550 41.879 40.800 -0.785 0.000 1.447 110 D HN 0.359 nan 8.370 nan 0.000 0.479 111 K N 0.837 121.172 120.400 -0.109 0.000 3.451 111 K HA -0.195 4.125 4.320 -0.000 0.000 0.273 111 K C -0.801 175.783 176.600 -0.026 0.000 0.944 111 K CA 0.683 56.898 56.287 -0.120 0.000 0.734 111 K CB -1.755 30.682 32.500 -0.105 0.000 1.437 111 K HN 0.363 nan 8.250 nan 0.000 0.454 112 F N -2.722 117.130 119.950 -0.162 0.000 2.650 112 F HA 0.835 5.362 4.527 0.000 0.000 0.320 112 F C -0.271 175.537 175.800 0.012 0.000 1.091 112 F CA -1.241 56.647 58.000 -0.186 0.000 0.962 112 F CB 2.289 41.034 39.000 -0.424 0.000 1.363 112 F HN -0.115 nan 8.300 nan 0.000 0.482 113 S N 1.292 117.126 115.700 0.224 0.000 2.580 113 S HA 0.526 4.996 4.470 -0.000 0.000 0.281 113 S C -3.163 171.685 174.600 0.412 0.000 1.129 113 S CA -0.997 57.366 58.200 0.272 0.000 0.862 113 S CB 1.732 65.059 63.200 0.211 0.000 1.090 113 S HN 0.673 nan 8.310 nan 0.000 0.451 114 P HA 0.263 nan 4.420 nan 0.000 0.271 114 P C -2.697 174.536 177.300 -0.111 0.000 1.244 114 P CA -1.134 61.966 63.100 -0.000 0.000 0.793 114 P CB -0.422 31.222 31.700 -0.094 0.000 0.984 115 P HA 0.074 nan 4.420 nan 0.000 0.226 115 P C -0.660 175.891 177.300 -1.249 0.000 1.783 115 P CA 0.041 62.315 63.100 -1.376 0.000 0.980 115 P CB -0.423 29.679 31.700 -2.664 0.000 1.967 116 V N 0.100 119.876 119.914 -0.230 0.000 2.668 116 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 116 V C -0.150 176.090 176.094 0.243 0.000 1.071 116 V CA -1.273 61.053 62.300 0.043 0.000 0.894 116 V CB 2.070 33.917 31.823 0.041 0.000 1.008 116 V HN 0.135 nan 8.190 nan 0.000 0.425 117 V N 0.407 120.478 119.914 0.262 0.000 3.048 117 V HA 0.708 4.828 4.120 -0.000 0.000 0.303 117 V C -1.245 174.809 176.094 -0.066 0.000 1.214 117 V CA -0.742 61.573 62.300 0.025 0.000 0.984 117 V CB 2.356 34.100 31.823 -0.132 0.000 1.054 117 V HN 0.793 nan 8.190 nan 0.000 0.430 118 N N 1.668 120.260 118.700 -0.179 0.000 2.444 118 N HA 0.704 5.444 4.740 -0.000 0.000 0.262 118 N C -0.857 174.499 175.510 -0.256 0.000 0.974 118 N CA -0.236 52.711 53.050 -0.172 0.000 0.933 118 N CB 2.002 40.381 38.487 -0.180 0.000 1.137 118 N HN 0.697 nan 8.380 nan 0.000 0.498 119 V N 1.729 121.472 119.914 -0.284 0.000 2.495 119 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 119 V C 0.074 176.001 176.094 -0.278 0.000 1.031 119 V CA -0.466 61.562 62.300 -0.454 0.000 0.871 119 V CB 1.920 33.152 31.823 -0.984 0.000 0.988 119 V HN 0.547 nan 8.190 nan 0.000 0.432 120 T N 3.719 118.106 114.554 -0.278 0.000 2.881 120 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 120 T C -0.860 173.786 174.700 -0.091 0.000 0.990 120 T CA -0.309 61.722 62.100 -0.114 0.000 0.976 120 T CB 0.779 69.606 68.868 -0.068 0.000 0.970 120 T HN 0.583 nan 8.240 nan 0.000 0.438 121 W N 3.064 124.363 121.300 -0.003 0.000 2.313 121 W HA 0.684 5.344 4.660 0.000 0.000 0.328 121 W C -0.415 176.107 176.519 0.005 0.000 1.197 121 W CA -0.845 56.508 57.345 0.013 0.000 1.235 121 W CB 0.848 30.334 29.460 0.044 0.000 1.158 121 W HN 0.328 nan 8.180 nan 0.000 0.578 122 L N 3.494 124.923 121.223 0.343 0.000 2.436 122 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 122 L C -0.274 176.590 176.870 -0.011 0.000 0.974 122 L CA -1.102 53.812 54.840 0.122 0.000 0.826 122 L CB 2.019 44.125 42.059 0.079 0.000 1.291 122 L HN 0.335 nan 8.230 nan 0.000 0.406 123 R N 3.804 124.189 120.500 -0.193 0.000 2.360 123 R HA 0.333 4.673 4.340 -0.000 0.000 0.318 123 R C -0.541 175.392 176.300 -0.612 0.000 0.950 123 R CA -0.371 55.407 56.100 -0.536 0.000 0.837 123 R CB 0.739 30.790 30.300 -0.416 0.000 1.165 123 R HN 0.780 nan 8.270 nan 0.000 0.458 124 N N 3.117 121.139 118.700 -1.130 0.000 2.735 124 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 124 N C 0.524 175.684 175.510 -0.584 0.000 1.083 124 N CA 1.532 53.768 53.050 -1.356 0.000 0.703 124 N CB -1.169 37.015 38.487 -0.505 0.000 1.005 124 N HN 1.096 nan 8.380 nan 0.000 0.550 125 G N -0.623 107.913 108.800 -0.440 0.000 2.162 125 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 125 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 125 G C 0.026 174.902 174.900 -0.039 0.000 0.976 125 G CA 0.771 45.846 45.100 -0.041 0.000 0.655 125 G HN 0.755 nan 8.290 nan 0.000 0.533 126 R N 0.390 120.832 120.500 -0.096 0.000 2.599 126 R HA 0.565 4.905 4.340 -0.000 0.000 0.295 126 R C -2.798 173.489 176.300 -0.023 0.000 0.963 126 R CA -2.291 53.781 56.100 -0.046 0.000 0.883 126 R CB 1.767 32.035 30.300 -0.053 0.000 1.171 126 R HN -0.018 nan 8.270 nan 0.000 0.450 127 P HA -0.038 nan 4.420 nan 0.000 0.263 127 P C -1.127 176.203 177.300 0.050 0.000 1.195 127 P CA 0.007 63.133 63.100 0.044 0.000 0.762 127 P CB 0.672 32.394 31.700 0.037 0.000 0.799 128 V N 3.547 123.516 119.914 0.093 0.000 2.417 128 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 128 V C 1.125 177.284 176.094 0.109 0.000 1.024 128 V CA -0.079 62.267 62.300 0.078 0.000 0.861 128 V CB 1.431 33.290 31.823 0.060 0.000 0.985 128 V HN 0.658 nan 8.190 nan 0.000 0.436 129 T N -0.095 114.505 114.554 0.076 0.000 3.043 129 T HA 0.338 4.688 4.350 -0.000 0.000 0.272 129 T C 0.199 174.938 174.700 0.065 0.000 0.990 129 T CA -0.228 61.923 62.100 0.086 0.000 0.897 129 T CB 0.085 68.996 68.868 0.071 0.000 1.111 129 T HN 0.620 nan 8.240 nan 0.000 0.529 130 E N 0.794 121.020 120.200 0.042 0.000 2.179 130 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 130 E C 0.700 177.306 176.600 0.011 0.000 0.945 130 E CA -0.741 55.675 56.400 0.028 0.000 0.792 130 E CB 1.370 31.082 29.700 0.020 0.000 1.125 130 E HN 0.286 nan 8.360 nan 0.000 0.397 131 G N 1.439 110.245 108.800 0.010 0.000 2.148 131 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 131 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 131 G C 0.263 175.155 174.900 -0.013 0.000 0.981 131 G CA 0.363 45.458 45.100 -0.009 0.000 0.670 131 G HN 0.577 nan 8.290 nan 0.000 0.528 132 V N -1.034 118.898 119.914 0.030 0.000 2.472 132 V HA 0.953 5.073 4.120 -0.000 0.000 0.290 132 V C 0.214 176.386 176.094 0.130 0.000 1.037 132 V CA 0.168 62.523 62.300 0.092 0.000 0.908 132 V CB 1.561 33.500 31.823 0.194 0.000 0.985 132 V HN 1.530 nan 8.190 nan 0.000 0.454 133 S N 2.769 118.581 115.700 0.187 0.000 2.685 133 S HA 0.904 5.374 4.470 -0.000 0.000 0.282 133 S C -0.875 173.801 174.600 0.127 0.000 1.159 133 S CA -0.332 57.962 58.200 0.158 0.000 0.833 133 S CB 2.327 65.620 63.200 0.155 0.000 1.151 133 S HN 1.400 nan 8.310 nan 0.000 0.485 134 E N -0.663 119.564 120.200 0.046 0.000 2.401 134 E HA 0.549 4.898 4.350 -0.000 0.000 0.280 134 E C -0.990 175.600 176.600 -0.016 0.000 1.039 134 E CA -1.083 55.214 56.400 -0.173 0.000 0.814 134 E CB 1.149 30.432 29.700 -0.695 0.000 1.275 134 E HN 0.782 nan 8.360 nan 0.000 0.448 135 T N -1.567 112.981 114.554 -0.011 0.000 2.884 135 T HA 0.630 4.980 4.350 -0.000 0.000 0.277 135 T C 0.873 175.509 174.700 -0.107 0.000 0.976 135 T CA -0.188 61.943 62.100 0.052 0.000 0.956 135 T CB 1.055 70.046 68.868 0.206 0.000 1.113 135 T HN 0.707 nan 8.240 nan 0.000 0.554 136 V N -2.030 117.809 119.914 -0.125 0.000 3.556 136 V HA 0.581 4.701 4.120 -0.000 0.000 0.292 136 V C -0.103 175.950 176.094 -0.068 0.000 1.030 136 V CA -1.366 60.835 62.300 -0.164 0.000 1.009 136 V CB -0.346 31.347 31.823 -0.216 0.000 1.242 136 V HN 0.747 nan 8.190 nan 0.000 0.431 137 F N 1.788 121.831 119.950 0.155 0.000 2.462 137 F HA 0.475 5.002 4.527 0.000 0.000 0.360 137 F C 0.441 176.401 175.800 0.267 0.000 1.134 137 F CA -0.010 58.112 58.000 0.203 0.000 1.148 137 F CB -0.251 38.794 39.000 0.074 0.000 1.147 137 F HN 0.264 nan 8.300 nan 0.000 0.550 138 L N 5.910 127.335 121.223 0.338 0.000 2.439 138 L HA 0.459 4.799 4.340 -0.000 0.000 0.259 138 L C -2.027 174.973 176.870 0.216 0.000 1.129 138 L CA -2.118 52.882 54.840 0.267 0.000 0.803 138 L CB 0.605 42.822 42.059 0.263 0.000 1.161 138 L HN 0.319 nan 8.230 nan 0.000 0.462 139 P HA 0.386 nan 4.420 nan 0.000 0.284 139 P C -1.186 176.075 177.300 -0.065 0.000 1.258 139 P CA -0.582 62.492 63.100 -0.042 0.000 0.824 139 P CB 1.729 33.392 31.700 -0.061 0.000 1.038 140 R N 0.454 120.857 120.500 -0.162 0.000 3.006 140 R HA 0.306 4.646 4.340 -0.000 0.000 0.235 140 R C 1.033 177.251 176.300 -0.136 0.000 1.362 140 R CA -0.753 55.270 56.100 -0.128 0.000 1.067 140 R CB 0.408 30.600 30.300 -0.181 0.000 1.396 140 R HN 0.335 nan 8.270 nan 0.000 0.504 141 D N 0.598 120.934 120.400 -0.107 0.000 2.224 141 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 141 D C 0.310 176.546 176.300 -0.107 0.000 0.965 141 D CA 1.417 55.361 54.000 -0.093 0.000 0.852 141 D CB 0.017 40.777 40.800 -0.066 0.000 0.947 141 D HN 0.458 nan 8.370 nan 0.000 0.494 142 D N -0.843 119.468 120.400 -0.148 0.000 2.415 142 D HA -0.053 4.587 4.640 -0.000 0.000 0.265 142 D C 1.455 177.638 176.300 -0.195 0.000 1.206 142 D CA -0.157 53.763 54.000 -0.132 0.000 1.113 142 D CB -0.664 40.048 40.800 -0.147 0.000 1.192 142 D HN 0.126 nan 8.370 nan 0.000 0.586 143 H N -1.100 117.835 119.070 -0.224 0.000 2.551 143 H HA 0.349 4.905 4.556 0.000 0.000 0.271 143 H C 0.217 175.275 175.328 -0.450 0.000 0.984 143 H CA -0.331 55.540 56.048 -0.294 0.000 1.164 143 H CB -0.268 29.385 29.762 -0.181 0.000 1.437 143 H HN 0.098 nan 8.280 nan 0.000 0.550 144 L N 0.597 121.340 121.223 -0.800 0.000 2.400 144 L HA 0.381 4.720 4.340 -0.000 0.000 0.264 144 L C -0.503 175.885 176.870 -0.804 0.000 1.061 144 L CA -1.033 53.385 54.840 -0.702 0.000 0.799 144 L CB 0.980 42.703 42.059 -0.559 0.000 1.240 144 L HN -0.101 nan 8.230 nan 0.000 0.461 145 F N -0.243 119.330 119.950 -0.629 0.000 2.541 145 F HA 0.689 5.215 4.527 -0.000 0.000 0.331 145 F C 0.121 175.481 175.800 -0.733 0.000 1.057 145 F CA -0.778 56.837 58.000 -0.643 0.000 0.975 145 F CB 1.440 40.012 39.000 -0.713 0.000 1.246 145 F HN 0.358 nan 8.300 nan 0.000 0.484 146 R N 0.899 121.330 120.500 -0.115 0.000 2.808 146 R HA 0.815 5.155 4.340 -0.000 0.000 0.272 146 R C -1.776 174.600 176.300 0.128 0.000 0.995 146 R CA -1.140 54.945 56.100 -0.025 0.000 0.917 146 R CB 2.732 33.002 30.300 -0.049 0.000 1.217 146 R HN 0.709 nan 8.270 nan 0.000 0.471 147 K N 1.721 122.137 120.400 0.027 0.000 2.546 147 K HA 0.422 4.742 4.320 -0.000 0.000 0.264 147 K C -1.866 174.654 176.600 -0.134 0.000 0.937 147 K CA -0.698 55.604 56.287 0.024 0.000 0.833 147 K CB 1.879 34.390 32.500 0.018 0.000 1.378 147 K HN 0.468 nan 8.250 nan 0.000 0.432 148 F N 1.795 121.777 119.950 0.054 0.000 2.482 148 F HA 0.395 4.922 4.527 -0.000 0.000 0.331 148 F C -0.148 175.479 175.800 -0.289 0.000 1.115 148 F CA -0.568 57.371 58.000 -0.101 0.000 0.955 148 F CB 1.563 40.410 39.000 -0.255 0.000 1.136 148 F HN 0.478 nan 8.300 nan 0.000 0.452 149 H N 1.562 120.484 119.070 -0.247 0.000 2.524 149 H HA 0.552 5.107 4.556 -0.000 0.000 0.353 149 H C -1.373 173.951 175.328 -0.007 0.000 1.136 149 H CA -0.878 55.099 56.048 -0.119 0.000 1.193 149 H CB 1.322 30.999 29.762 -0.142 0.000 1.558 149 H HN 0.416 nan 8.280 nan 0.000 0.515 150 Y N 1.675 122.265 120.300 0.483 0.000 2.446 150 Y HA 0.464 5.014 4.550 -0.000 0.000 0.345 150 Y C -0.971 174.927 175.900 -0.003 0.000 0.984 150 Y CA -1.105 57.159 58.100 0.274 0.000 1.058 150 Y CB 1.774 40.296 38.460 0.103 0.000 1.220 150 Y HN 0.396 nan 8.280 nan 0.000 0.455 151 L N 3.223 124.302 121.223 -0.241 0.000 2.491 151 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 151 L C -0.272 176.411 176.870 -0.311 0.000 0.971 151 L CA -0.523 53.945 54.840 -0.619 0.000 0.857 151 L CB 1.341 42.422 42.059 -1.630 0.000 1.226 151 L HN 0.740 nan 8.230 nan 0.000 0.408 152 T N 1.842 116.320 114.554 -0.126 0.000 2.926 152 T HA 0.577 4.927 4.350 -0.000 0.000 0.307 152 T C -0.239 174.522 174.700 0.101 0.000 1.059 152 T CA -0.060 62.038 62.100 -0.004 0.000 1.122 152 T CB 0.469 69.322 68.868 -0.025 0.000 0.972 152 T HN 0.682 nan 8.240 nan 0.000 0.545 153 F N 0.493 120.326 119.950 -0.195 0.000 2.719 153 F HA 0.667 5.194 4.527 -0.000 0.000 0.309 153 F C -2.374 173.368 175.800 -0.098 0.000 1.138 153 F CA -2.340 55.570 58.000 -0.149 0.000 0.943 153 F CB 0.973 39.776 39.000 -0.329 0.000 1.304 153 F HN 0.594 nan 8.300 nan 0.000 0.445 154 L N 4.310 125.413 121.223 -0.200 0.000 2.295 154 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 154 L C -2.569 174.184 176.870 -0.196 0.000 1.018 154 L CA -2.103 52.568 54.840 -0.282 0.000 0.841 154 L CB 1.009 43.005 42.059 -0.107 0.000 1.218 154 L HN 0.436 nan 8.230 nan 0.000 0.424 155 P HA 0.123 nan 4.420 nan 0.000 0.261 155 P C -1.086 176.131 177.300 -0.139 0.000 1.183 155 P CA 0.283 63.297 63.100 -0.144 0.000 0.761 155 P CB 0.607 32.154 31.700 -0.256 0.000 0.785 156 S N 1.296 116.994 115.700 -0.004 0.000 2.592 156 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 156 S C 1.014 175.667 174.600 0.088 0.000 1.169 156 S CA -0.277 57.903 58.200 -0.033 0.000 0.958 156 S CB 0.462 63.691 63.200 0.049 0.000 1.095 156 S HN 0.517 nan 8.310 nan 0.000 0.471 157 T N 0.857 115.442 114.554 0.052 0.000 3.052 157 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 157 T C 0.778 175.598 174.700 0.200 0.000 1.147 157 T CA 1.495 63.736 62.100 0.235 0.000 1.089 157 T CB -0.348 68.659 68.868 0.233 0.000 0.875 157 T HN 0.597 nan 8.240 nan 0.000 0.541 158 D N 1.313 121.811 120.400 0.163 0.000 2.213 158 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 158 D C 0.308 176.746 176.300 0.229 0.000 0.961 158 D CA 0.579 54.675 54.000 0.159 0.000 0.853 158 D CB 0.017 40.883 40.800 0.110 0.000 0.967 158 D HN 0.536 nan 8.370 nan 0.000 0.496 159 D N 0.418 120.974 120.400 0.260 0.000 2.193 159 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 159 D C -0.018 176.537 176.300 0.425 0.000 1.034 159 D CA -0.402 53.752 54.000 0.256 0.000 0.902 159 D CB 1.581 42.456 40.800 0.126 0.000 1.182 159 D HN -0.030 nan 8.370 nan 0.000 0.436 160 F N -0.536 119.444 119.950 0.050 0.000 2.593 160 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 160 F C -1.307 174.480 175.800 -0.022 0.000 1.060 160 F CA -1.172 56.937 58.000 0.182 0.000 0.940 160 F CB 0.755 39.926 39.000 0.284 0.000 1.268 160 F HN 0.139 nan 8.300 nan 0.000 0.475 161 Y N -0.813 119.600 120.300 0.190 0.000 2.605 161 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 161 Y C -1.044 174.972 175.900 0.193 0.000 1.036 161 Y CA -1.226 56.939 58.100 0.108 0.000 1.065 161 Y CB 2.001 40.525 38.460 0.107 0.000 1.288 161 Y HN 0.564 nan 8.280 nan 0.000 0.481 162 D N 0.415 121.047 120.400 0.387 0.000 2.977 162 D HA 0.202 4.842 4.640 -0.000 0.000 0.220 162 D C -1.684 174.763 176.300 0.246 0.000 1.267 162 D CA -0.259 53.931 54.000 0.316 0.000 0.884 162 D CB 2.435 43.395 40.800 0.266 0.000 1.667 162 D HN 0.549 nan 8.370 nan 0.000 0.536 163 c N 2.623 121.243 118.600 0.033 0.000 2.264 163 c HA 0.417 4.987 4.570 -0.000 0.000 0.324 163 c C 0.072 174.002 174.090 -0.267 0.000 1.267 163 c CA -0.349 55.763 56.329 -0.361 0.000 1.618 163 c CB -0.160 41.916 42.510 -0.723 0.000 2.278 163 c HN 0.560 nan 8.230 nan 0.000 0.499 164 E N 4.354 124.397 120.200 -0.261 0.000 2.133 164 E HA 0.597 4.947 4.350 -0.000 0.000 0.274 164 E C -1.259 175.167 176.600 -0.290 0.000 0.930 164 E CA -0.341 55.935 56.400 -0.207 0.000 0.770 164 E CB 1.400 31.026 29.700 -0.123 0.000 1.104 164 E HN 0.630 nan 8.360 nan 0.000 0.403 165 V N 4.123 123.867 119.914 -0.283 0.000 2.495 165 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 165 V C -0.546 175.393 176.094 -0.259 0.000 1.031 165 V CA -0.774 61.330 62.300 -0.328 0.000 0.871 165 V CB 1.818 33.408 31.823 -0.390 0.000 0.988 165 V HN 0.696 nan 8.190 nan 0.000 0.432 166 D N 2.165 122.409 120.400 -0.261 0.000 2.505 166 D HA 0.589 5.229 4.640 -0.000 0.000 0.249 166 D C -1.073 175.079 176.300 -0.246 0.000 1.082 166 D CA -0.166 53.689 54.000 -0.242 0.000 0.839 166 D CB 1.525 42.169 40.800 -0.260 0.000 1.317 166 D HN 0.737 nan 8.370 nan 0.000 0.497 167 H N 1.556 120.418 119.070 -0.347 0.000 3.012 167 H HA 0.270 4.826 4.556 -0.000 0.000 0.367 167 H C -0.141 175.028 175.328 -0.265 0.000 1.211 167 H CA -0.842 55.006 56.048 -0.332 0.000 1.139 167 H CB 0.811 30.436 29.762 -0.229 0.000 1.838 167 H HN 0.475 nan 8.280 nan 0.000 0.550 168 W N 1.990 123.014 121.300 -0.460 0.000 2.480 168 W HA 0.024 4.684 4.660 0.001 0.000 0.257 168 W C 1.881 178.368 176.519 -0.054 0.000 1.235 168 W CA 0.864 58.064 57.345 -0.241 0.000 1.218 168 W CB 0.267 29.551 29.460 -0.293 0.000 1.131 168 W HN 0.741 nan 8.180 nan 0.000 0.606 169 G N -0.379 108.621 108.800 0.334 0.000 3.042 169 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 169 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 169 G C 0.073 175.064 174.900 0.151 0.000 1.166 169 G CA -0.308 44.966 45.100 0.290 0.000 0.767 169 G HN 0.015 nan 8.290 nan 0.000 0.546 170 L N 0.410 121.693 121.223 0.100 0.000 2.307 170 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 170 L C 1.085 177.958 176.870 0.005 0.000 1.023 170 L CA -0.611 54.242 54.840 0.021 0.000 0.810 170 L CB 2.144 44.186 42.059 -0.028 0.000 1.231 170 L HN 0.118 nan 8.230 nan 0.000 0.423 171 E N 1.877 122.080 120.200 0.004 0.000 2.051 171 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 171 E C -0.053 176.535 176.600 -0.019 0.000 0.991 171 E CA 1.196 57.597 56.400 0.002 0.000 0.799 171 E CB 0.257 29.958 29.700 0.002 0.000 0.748 171 E HN 0.654 nan 8.360 nan 0.000 0.449 172 E N 0.545 120.725 120.200 -0.032 0.000 2.343 172 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 172 E C -2.811 173.749 176.600 -0.066 0.000 0.895 172 E CA -2.654 53.718 56.400 -0.046 0.000 0.767 172 E CB 1.567 31.246 29.700 -0.034 0.000 1.248 172 E HN -0.266 nan 8.360 nan 0.000 0.440 173 P HA -0.061 nan 4.420 nan 0.000 0.263 173 P C -0.985 176.260 177.300 -0.092 0.000 1.175 173 P CA -0.116 62.921 63.100 -0.105 0.000 0.761 173 P CB 0.265 31.903 31.700 -0.104 0.000 0.794 174 L N 4.263 125.417 121.223 -0.115 0.000 2.264 174 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 174 L C 0.289 177.095 176.870 -0.106 0.000 1.044 174 L CA -0.099 54.679 54.840 -0.102 0.000 0.807 174 L CB 0.281 42.266 42.059 -0.123 0.000 1.192 174 L HN 0.252 nan 8.230 nan 0.000 0.425 175 R N 4.346 124.810 120.500 -0.061 0.000 2.514 175 R HA 0.536 4.876 4.340 -0.000 0.000 0.301 175 R C -1.157 175.148 176.300 0.008 0.000 0.962 175 R CA -0.818 55.261 56.100 -0.035 0.000 0.882 175 R CB 1.030 31.331 30.300 0.003 0.000 1.143 175 R HN 0.414 nan 8.270 nan 0.000 0.452 176 K N 2.493 122.906 120.400 0.022 0.000 2.270 176 K HA 0.222 4.542 4.320 -0.000 0.000 0.255 176 K C -1.097 175.622 176.600 0.198 0.000 0.936 176 K CA -0.850 55.489 56.287 0.085 0.000 0.809 176 K CB 1.746 34.266 32.500 0.033 0.000 1.131 176 K HN 0.628 nan 8.250 nan 0.000 0.427 177 H N 0.424 119.586 119.070 0.153 0.000 2.502 177 H HA 0.539 5.094 4.556 -0.000 0.000 0.338 177 H C -1.458 174.069 175.328 0.331 0.000 1.155 177 H CA -0.320 55.869 56.048 0.235 0.000 1.237 177 H CB 1.105 30.971 29.762 0.173 0.000 1.534 177 H HN 0.636 nan 8.280 nan 0.000 0.523 178 W N 4.297 125.247 121.300 -0.583 0.000 3.372 178 W HA 0.369 5.029 4.660 -0.000 0.000 0.315 178 W C -1.772 174.591 176.519 -0.261 0.000 1.223 178 W CA -0.475 56.696 57.345 -0.290 0.000 1.202 178 W CB 1.354 30.767 29.460 -0.077 0.000 1.367 178 W HN 0.809 nan 8.180 nan 0.000 0.531 179 E N 4.190 123.847 120.200 -0.906 0.000 2.390 179 E HA 0.348 4.698 4.350 -0.000 0.000 0.280 179 E C -1.573 174.439 176.600 -0.981 0.000 0.992 179 E CA -1.130 54.940 56.400 -0.550 0.000 0.790 179 E CB 1.867 31.545 29.700 -0.036 0.000 1.248 179 E HN 0.254 nan 8.360 nan 0.000 0.447 180 F N 1.433 121.081 119.950 -0.503 0.000 2.595 180 F HA 0.373 4.900 4.527 -0.000 0.000 0.359 180 F C 0.049 175.725 175.800 -0.207 0.000 1.147 180 F CA 1.233 59.066 58.000 -0.278 0.000 1.341 180 F CB 0.564 39.598 39.000 0.057 0.000 1.104 180 F HN 0.715 nan 8.300 nan 0.000 0.603 181 E N 3.195 122.647 120.200 -1.248 0.000 2.274 181 E HA 0.570 4.919 4.350 -0.000 0.000 0.269 181 E C -0.354 175.586 176.600 -1.100 0.000 0.891 181 E CA -0.351 55.521 56.400 -0.881 0.000 0.784 181 E CB 0.320 29.733 29.700 -0.479 0.000 1.225 181 E HN 1.050 nan 8.360 nan 0.000 0.412 182 E N 0.000 119.780 120.200 -0.701 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.200 56.400 -0.334 0.000 0.976 182 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440