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 3mbe_1_E DATA FIRST_RESID 1 DATA SEQUENCE EADHVGFYGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWSS AD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.576 176.600 -0.040 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 A N 3.013 125.799 122.820 -0.056 0.000 2.549 2 A HA 0.378 4.697 4.320 -0.001 0.000 0.291 2 A C -0.662 176.852 177.584 -0.117 0.000 1.034 2 A CA -0.389 51.613 52.037 -0.060 0.000 0.655 2 A CB 0.974 19.952 19.000 -0.037 0.000 1.299 2 A HN 0.597 nan 8.150 nan 0.000 0.427 3 D N 0.590 120.910 120.400 -0.133 0.000 2.084 3 D HA 0.053 4.692 4.640 -0.001 0.000 0.194 3 D C 0.336 176.240 176.300 -0.661 0.000 0.990 3 D CA 2.036 55.832 54.000 -0.341 0.000 0.826 3 D CB -0.049 40.634 40.800 -0.195 0.000 0.971 3 D HN 0.568 nan 8.370 nan 0.000 0.453 4 H N -1.664 117.384 119.070 -0.037 0.000 2.895 4 H HA 0.554 5.109 4.556 -0.001 0.000 0.373 4 H C -0.980 174.251 175.328 -0.162 0.000 1.174 4 H CA -0.743 55.218 56.048 -0.146 0.000 1.144 4 H CB 2.040 31.780 29.762 -0.037 0.000 1.793 4 H HN -0.285 nan 8.280 nan 0.000 0.551 5 V N 1.255 121.047 119.914 -0.203 0.000 2.525 5 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 5 V C 0.491 176.471 176.094 -0.190 0.000 1.034 5 V CA -0.810 61.408 62.300 -0.137 0.000 0.863 5 V CB 1.765 33.560 31.823 -0.046 0.000 0.999 5 V HN 0.949 nan 8.190 nan 0.000 0.423 6 G N 2.208 110.913 108.800 -0.158 0.000 2.448 6 G HA2 0.574 4.534 3.960 -0.001 0.000 0.285 6 G HA3 0.574 4.534 3.960 -0.001 0.000 0.285 6 G C -0.851 173.677 174.900 -0.620 0.000 1.176 6 G CA -0.115 44.699 45.100 -0.478 0.000 0.852 6 G HN 0.553 nan 8.290 nan 0.000 0.530 7 F N 1.213 120.677 119.950 -0.809 0.000 2.688 7 F HA 0.312 4.838 4.527 -0.001 0.000 0.376 7 F C -0.358 175.091 175.800 -0.584 0.000 1.428 7 F CA -0.849 56.838 58.000 -0.522 0.000 1.156 7 F CB 0.173 38.994 39.000 -0.297 0.000 1.141 7 F HN 0.309 nan 8.300 nan 0.000 0.521 8 Y N -0.012 120.087 120.300 -0.335 0.000 2.550 8 Y HA 0.366 4.916 4.550 -0.001 0.000 0.343 8 Y C 1.666 177.282 175.900 -0.474 0.000 1.245 8 Y CA 0.060 57.706 58.100 -0.756 0.000 1.462 8 Y CB -0.136 38.051 38.460 -0.454 0.000 1.340 8 Y HN 0.419 nan 8.280 nan 0.000 0.604 9 G N 0.362 108.971 108.800 -0.318 0.000 2.220 9 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.269 9 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.269 9 G C 0.375 175.155 174.900 -0.199 0.000 0.977 9 G CA 0.376 45.441 45.100 -0.059 0.000 0.634 9 G HN 0.756 nan 8.290 nan 0.000 0.539 10 T N 2.531 116.933 114.554 -0.255 0.000 2.642 10 T HA 0.386 4.735 4.350 -0.001 0.000 0.258 10 T C 0.640 175.266 174.700 -0.124 0.000 1.022 10 T CA 1.419 63.462 62.100 -0.095 0.000 1.266 10 T CB 0.158 69.036 68.868 0.016 0.000 0.987 10 T HN 0.416 nan 8.240 nan 0.000 0.518 11 T N 3.030 117.614 114.554 0.049 0.000 2.912 11 T HA 0.689 5.038 4.350 -0.001 0.000 0.288 11 T C -0.412 174.392 174.700 0.173 0.000 1.030 11 T CA -0.681 61.517 62.100 0.163 0.000 1.020 11 T CB 1.793 70.815 68.868 0.256 0.000 1.056 11 T HN 0.311 nan 8.240 nan 0.000 0.480 12 V N 2.185 122.210 119.914 0.186 0.000 2.752 12 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 12 V C -1.734 174.466 176.094 0.178 0.000 1.133 12 V CA -0.921 61.478 62.300 0.166 0.000 0.919 12 V CB 1.835 33.707 31.823 0.081 0.000 1.026 12 V HN 0.897 nan 8.190 nan 0.000 0.429 13 Y N 3.731 124.062 120.300 0.052 0.000 2.545 13 Y HA 0.780 5.329 4.550 -0.001 0.000 0.348 13 Y C -0.329 175.572 175.900 0.002 0.000 1.002 13 Y CA -0.340 57.778 58.100 0.029 0.000 1.039 13 Y CB 2.292 40.779 38.460 0.046 0.000 1.271 13 Y HN 0.747 nan 8.280 nan 0.000 0.467 14 Q N 2.608 122.252 119.800 -0.261 0.000 2.482 14 Q HA 0.751 5.091 4.340 -0.001 0.000 0.286 14 Q C -2.020 173.900 176.000 -0.132 0.000 1.007 14 Q CA -0.850 54.890 55.803 -0.104 0.000 0.801 14 Q CB 2.343 30.987 28.738 -0.156 0.000 1.455 14 Q HN 0.712 nan 8.270 nan 0.000 0.398 15 S N 1.042 116.731 115.700 -0.018 0.000 2.569 15 S HA 0.836 5.305 4.470 -0.001 0.000 0.280 15 S C -2.538 172.033 174.600 -0.047 0.000 1.111 15 S CA -0.874 57.322 58.200 -0.008 0.000 0.887 15 S CB 1.209 64.448 63.200 0.066 0.000 1.095 15 S HN 0.673 nan 8.310 nan 0.000 0.476 16 P HA 0.699 nan 4.420 nan 0.000 0.297 16 P C 1.054 178.330 177.300 -0.040 0.000 1.303 16 P CA 0.440 63.523 63.100 -0.029 0.000 0.753 16 P CB -0.179 31.501 31.700 -0.035 0.000 1.281 17 G N -1.290 107.498 108.800 -0.022 0.000 2.217 17 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.246 17 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.246 17 G C -0.109 174.761 174.900 -0.049 0.000 0.990 17 G CA 0.251 45.336 45.100 -0.026 0.000 0.627 17 G HN 0.590 nan 8.290 nan 0.000 0.522 18 D N -0.692 119.663 120.400 -0.075 0.000 2.697 18 D HA -0.161 4.479 4.640 -0.001 0.000 0.238 18 D C 0.451 176.565 176.300 -0.309 0.000 1.152 18 D CA 1.353 55.273 54.000 -0.134 0.000 0.666 18 D CB -1.251 39.589 40.800 0.065 0.000 1.037 18 D HN 0.784 nan 8.370 nan 0.000 0.423 19 I N 0.598 120.908 120.570 -0.432 0.000 2.291 19 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 19 I C 1.454 177.259 176.117 -0.520 0.000 1.064 19 I CA 0.039 61.133 61.300 -0.344 0.000 1.269 19 I CB 1.254 39.119 38.000 -0.224 0.000 1.418 19 I HN 0.164 nan 8.210 nan 0.000 0.485 20 G N 5.130 113.739 108.800 -0.318 0.000 2.630 20 G HA2 0.677 4.637 3.960 -0.001 0.000 0.296 20 G HA3 0.677 4.637 3.960 -0.001 0.000 0.296 20 G C -1.641 173.271 174.900 0.019 0.000 1.285 20 G CA -0.366 44.653 45.100 -0.135 0.000 0.958 20 G HN 0.469 nan 8.290 nan 0.000 0.479 21 Q N -0.829 119.034 119.800 0.105 0.000 2.386 21 Q HA 0.421 4.760 4.340 -0.001 0.000 0.274 21 Q C -2.477 173.672 176.000 0.249 0.000 1.011 21 Q CA -0.800 55.091 55.803 0.147 0.000 0.867 21 Q CB 2.928 31.691 28.738 0.041 0.000 1.409 21 Q HN 0.629 nan 8.270 nan 0.000 0.395 22 Y N 1.973 122.371 120.300 0.164 0.000 2.386 22 Y HA 0.590 5.139 4.550 -0.001 0.000 0.334 22 Y C -1.091 174.911 175.900 0.169 0.000 1.002 22 Y CA -0.005 58.202 58.100 0.178 0.000 1.068 22 Y CB 1.843 40.431 38.460 0.213 0.000 1.203 22 Y HN 0.730 nan 8.280 nan 0.000 0.443 23 T N 1.454 115.830 114.554 -0.296 0.000 2.804 23 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 23 T C -1.553 172.884 174.700 -0.437 0.000 1.099 23 T CA -0.872 61.071 62.100 -0.261 0.000 1.011 23 T CB 2.119 70.903 68.868 -0.140 0.000 1.291 23 T HN 0.751 nan 8.240 nan 0.000 0.523 24 H N -0.277 118.342 119.070 -0.752 0.000 2.865 24 H HA 0.496 5.051 4.556 -0.001 0.000 0.362 24 H C -1.086 174.016 175.328 -0.377 0.000 1.114 24 H CA -0.597 55.087 56.048 -0.606 0.000 1.208 24 H CB 2.278 31.452 29.762 -0.979 0.000 1.727 24 H HN 0.673 nan 8.280 nan 0.000 0.534 25 E N 1.846 121.990 120.200 -0.093 0.000 2.336 25 E HA 0.353 4.702 4.350 -0.001 0.000 0.267 25 E C -1.595 175.072 176.600 0.111 0.000 0.906 25 E CA -0.861 55.513 56.400 -0.045 0.000 0.781 25 E CB 2.833 32.424 29.700 -0.183 0.000 1.261 25 E HN 0.238 nan 8.360 nan 0.000 0.436 26 F N 2.133 122.061 119.950 -0.035 0.000 2.617 26 F HA 0.242 4.769 4.527 -0.001 0.000 0.325 26 F C -0.960 174.870 175.800 0.050 0.000 1.179 26 F CA -0.680 57.335 58.000 0.025 0.000 0.965 26 F CB 1.048 40.092 39.000 0.073 0.000 1.232 26 F HN 0.424 nan 8.300 nan 0.000 0.461 27 D N 4.417 124.521 120.400 -0.494 0.000 2.746 27 D HA -0.161 4.479 4.640 -0.001 0.000 0.236 27 D C 1.217 177.446 176.300 -0.118 0.000 1.129 27 D CA 1.854 55.668 54.000 -0.310 0.000 0.691 27 D CB -1.131 39.508 40.800 -0.269 0.000 1.077 27 D HN 1.319 nan 8.370 nan 0.000 0.432 28 G N -0.354 108.373 108.800 -0.122 0.000 2.168 28 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.263 28 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.263 28 G C -0.205 174.677 174.900 -0.029 0.000 0.977 28 G CA 0.484 45.518 45.100 -0.110 0.000 0.659 28 G HN 0.468 nan 8.290 nan 0.000 0.533 29 D N 0.748 121.150 120.400 0.003 0.000 2.349 29 D HA 0.334 4.973 4.640 -0.001 0.000 0.232 29 D C 0.438 176.751 176.300 0.022 0.000 1.071 29 D CA -0.347 53.682 54.000 0.049 0.000 0.832 29 D CB 1.208 42.065 40.800 0.095 0.000 1.086 29 D HN 0.500 nan 8.370 nan 0.000 0.504 30 E N 2.907 123.112 120.200 0.008 0.000 2.585 30 E HA -0.112 4.237 4.350 -0.001 0.000 0.252 30 E C 0.484 177.064 176.600 -0.033 0.000 0.981 30 E CA -0.520 55.861 56.400 -0.031 0.000 0.943 30 E CB 0.599 30.298 29.700 -0.001 0.000 0.923 30 E HN 0.239 nan 8.360 nan 0.000 0.486 31 L N 6.049 127.197 121.223 -0.125 0.000 1.993 31 L HA 0.087 4.427 4.340 -0.001 0.000 0.206 31 L C 0.516 177.352 176.870 -0.056 0.000 1.074 31 L CA 1.753 56.507 54.840 -0.143 0.000 0.746 31 L CB -0.754 41.160 42.059 -0.242 0.000 0.896 31 L HN 0.698 nan 8.230 nan 0.000 0.435 32 F N -3.551 116.278 119.950 -0.202 0.000 2.817 32 F HA 0.484 5.011 4.527 -0.001 0.000 0.317 32 F C -0.457 175.294 175.800 -0.081 0.000 1.168 32 F CA -2.072 55.774 58.000 -0.256 0.000 0.911 32 F CB 0.677 39.136 39.000 -0.901 0.000 1.337 32 F HN 0.066 nan 8.300 nan 0.000 0.464 33 Y N -0.837 119.601 120.300 0.231 0.000 2.876 33 Y HA 0.923 5.472 4.550 -0.001 0.000 0.318 33 Y C -1.721 174.380 175.900 0.335 0.000 1.275 33 Y CA -1.807 56.431 58.100 0.231 0.000 1.144 33 Y CB 1.303 39.826 38.460 0.105 0.000 1.376 33 Y HN 0.494 nan 8.280 nan 0.000 0.589 34 V N 1.707 121.747 119.914 0.210 0.000 2.462 34 V HA 0.150 4.270 4.120 -0.001 0.000 0.288 34 V C -1.182 174.941 176.094 0.048 0.000 1.020 34 V CA -0.776 61.538 62.300 0.023 0.000 0.857 34 V CB 1.096 33.027 31.823 0.181 0.000 1.013 34 V HN 0.791 nan 8.190 nan 0.000 0.431 35 D N 4.550 124.870 120.400 -0.133 0.000 2.385 35 D HA 0.096 4.735 4.640 -0.001 0.000 0.260 35 D C 1.248 177.592 176.300 0.074 0.000 1.326 35 D CA 0.247 54.282 54.000 0.059 0.000 1.023 35 D CB 0.781 41.583 40.800 0.002 0.000 1.083 35 D HN 0.505 nan 8.370 nan 0.000 0.517 36 L N 2.526 123.822 121.223 0.121 0.000 2.127 36 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 36 L C 1.716 178.623 176.870 0.062 0.000 1.089 36 L CA 0.903 55.796 54.840 0.089 0.000 0.757 36 L CB -0.167 41.959 42.059 0.111 0.000 0.899 36 L HN 0.313 nan 8.230 nan 0.000 0.434 37 D N 0.314 120.753 120.400 0.065 0.000 2.137 37 D HA -0.107 4.533 4.640 -0.001 0.000 0.202 37 D C 2.078 178.398 176.300 0.033 0.000 0.970 37 D CA 1.178 55.207 54.000 0.048 0.000 0.837 37 D CB 0.068 40.898 40.800 0.051 0.000 0.981 37 D HN 0.329 nan 8.370 nan 0.000 0.475 38 K N 0.456 120.875 120.400 0.031 0.000 2.400 38 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 38 K C 0.124 176.723 176.600 -0.001 0.000 1.033 38 K CA 0.024 56.320 56.287 0.015 0.000 1.021 38 K CB 0.416 32.925 32.500 0.015 0.000 0.808 38 K HN -0.029 nan 8.250 nan 0.000 0.505 39 K N 1.534 121.934 120.400 -0.000 0.000 3.096 39 K HA -0.158 4.162 4.320 -0.001 0.000 0.266 39 K C -1.042 175.530 176.600 -0.046 0.000 1.043 39 K CA 0.723 56.999 56.287 -0.019 0.000 0.758 39 K CB -0.993 31.495 32.500 -0.021 0.000 1.260 39 K HN 0.046 nan 8.250 nan 0.000 0.481 40 K N 0.336 120.701 120.400 -0.058 0.000 2.378 40 K HA 0.235 4.555 4.320 -0.001 0.000 0.252 40 K C -0.099 176.410 176.600 -0.152 0.000 0.931 40 K CA -0.704 55.533 56.287 -0.083 0.000 0.794 40 K CB 1.795 34.262 32.500 -0.056 0.000 1.181 40 K HN -0.104 nan 8.250 nan 0.000 0.425 41 T N 2.072 116.526 114.554 -0.166 0.000 2.961 41 T HA 0.086 4.435 4.350 -0.001 0.000 0.270 41 T C 0.286 174.795 174.700 -0.318 0.000 0.926 41 T CA -0.161 61.743 62.100 -0.326 0.000 1.112 41 T CB -0.505 68.147 68.868 -0.360 0.000 0.926 41 T HN 0.152 nan 8.240 nan 0.000 0.612 42 V N 5.056 124.717 119.914 -0.422 0.000 2.356 42 V HA 0.178 4.297 4.120 -0.001 0.000 0.258 42 V C 0.216 176.244 176.094 -0.111 0.000 1.065 42 V CA -1.194 60.928 62.300 -0.297 0.000 0.935 42 V CB -0.568 30.863 31.823 -0.654 0.000 1.061 42 V HN 0.746 nan 8.190 nan 0.000 0.484 43 W N 3.714 125.041 121.300 0.044 0.000 2.126 43 W HA 0.395 5.055 4.660 -0.001 0.000 0.346 43 W C 1.566 178.211 176.519 0.209 0.000 1.279 43 W CA -0.393 57.061 57.345 0.182 0.000 1.259 43 W CB 0.363 29.917 29.460 0.156 0.000 1.133 43 W HN 0.412 nan 8.180 nan 0.000 0.592 44 R N 0.983 121.758 120.500 0.459 0.000 2.062 44 R HA 0.173 4.512 4.340 -0.001 0.000 0.226 44 R C 0.015 176.469 176.300 0.257 0.000 1.125 44 R CA 1.289 57.578 56.100 0.314 0.000 0.966 44 R CB -0.416 30.025 30.300 0.234 0.000 0.861 44 R HN 0.498 nan 8.270 nan 0.000 0.433 45 L N 1.228 122.678 121.223 0.379 0.000 2.322 45 L HA 0.367 4.706 4.340 -0.001 0.000 0.281 45 L C -1.776 175.283 176.870 0.315 0.000 1.014 45 L CA -2.498 52.549 54.840 0.345 0.000 0.815 45 L CB 2.167 44.541 42.059 0.526 0.000 1.247 45 L HN 0.070 nan 8.230 nan 0.000 0.421 46 P HA -0.211 nan 4.420 nan 0.000 0.213 46 P C 0.958 178.212 177.300 -0.076 0.000 1.176 46 P CA 1.256 64.370 63.100 0.022 0.000 0.919 46 P CB 0.323 32.012 31.700 -0.018 0.000 0.791 47 E N -1.192 118.931 120.200 -0.127 0.000 2.172 47 E HA -0.249 4.100 4.350 -0.001 0.000 0.213 47 E C 1.822 178.201 176.600 -0.368 0.000 1.051 47 E CA 1.697 57.928 56.400 -0.281 0.000 0.860 47 E CB -1.263 28.187 29.700 -0.417 0.000 0.755 47 E HN 0.298 nan 8.360 nan 0.000 0.462 48 F N -0.158 119.637 119.950 -0.259 0.000 2.075 48 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 48 F C 2.371 177.670 175.800 -0.835 0.000 1.113 48 F CA 1.291 59.038 58.000 -0.421 0.000 1.218 48 F CB -0.661 38.180 39.000 -0.266 0.000 0.984 48 F HN 0.121 nan 8.300 nan 0.000 0.472 49 G N -0.797 107.309 108.800 -1.157 0.000 3.295 49 G HA2 0.027 3.986 3.960 -0.001 0.000 0.231 49 G HA3 0.027 3.986 3.960 -0.001 0.000 0.231 49 G C 1.170 175.721 174.900 -0.581 0.000 1.277 49 G CA 0.024 44.236 45.100 -1.481 0.000 1.013 49 G HN 0.188 nan 8.290 nan 0.000 0.509 50 Q N -0.181 119.386 119.800 -0.388 0.000 2.263 50 Q HA 0.146 4.485 4.340 -0.001 0.000 0.196 50 Q C 2.625 178.526 176.000 -0.166 0.000 0.965 50 Q CA 0.326 55.996 55.803 -0.222 0.000 0.851 50 Q CB -0.577 28.051 28.738 -0.184 0.000 0.948 50 Q HN 0.516 nan 8.270 nan 0.000 0.516 51 L N 1.154 122.278 121.223 -0.164 0.000 1.899 51 L HA -0.083 4.257 4.340 -0.001 0.000 0.223 51 L C 1.339 178.164 176.870 -0.075 0.000 1.088 51 L CA 0.779 55.555 54.840 -0.106 0.000 0.788 51 L CB -1.303 40.696 42.059 -0.099 0.000 0.889 51 L HN 0.149 nan 8.230 nan 0.000 0.431 52 I N -1.687 118.849 120.570 -0.056 0.000 2.677 52 I HA 0.623 4.792 4.170 -0.001 0.000 0.305 52 I C -0.536 175.606 176.117 0.041 0.000 0.988 52 I CA -0.441 60.866 61.300 0.011 0.000 1.260 52 I CB 1.100 39.136 38.000 0.060 0.000 1.410 52 I HN 0.009 nan 8.210 nan 0.000 0.523 53 L N 3.504 124.806 121.223 0.131 0.000 2.376 53 L HA 0.651 4.991 4.340 -0.001 0.000 0.258 53 L C -1.526 175.532 176.870 0.314 0.000 1.013 53 L CA -0.463 54.507 54.840 0.216 0.000 0.822 53 L CB 2.046 44.158 42.059 0.090 0.000 1.388 53 L HN 0.684 nan 8.230 nan 0.000 0.413 54 F N 1.967 122.005 119.950 0.146 0.000 2.507 54 F HA 0.519 5.046 4.527 -0.001 0.000 0.325 54 F C -0.319 175.403 175.800 -0.130 0.000 1.116 54 F CA -0.443 57.526 58.000 -0.052 0.000 0.930 54 F CB 1.484 40.300 39.000 -0.307 0.000 1.146 54 F HN 0.385 nan 8.300 nan 0.000 0.447 55 E N 7.466 127.066 120.200 -0.999 0.000 2.105 55 E HA 0.173 4.523 4.350 -0.001 0.000 0.285 55 E C -1.937 174.103 176.600 -0.933 0.000 1.055 55 E CA -1.646 54.307 56.400 -0.745 0.000 0.843 55 E CB 1.274 30.686 29.700 -0.480 0.000 1.067 55 E HN 0.466 nan 8.360 nan 0.000 0.398 56 P HA -0.207 nan 4.420 nan 0.000 0.218 56 P C 1.200 178.347 177.300 -0.255 0.000 1.146 56 P CA 1.164 64.098 63.100 -0.276 0.000 0.820 56 P CB 0.415 32.015 31.700 -0.166 0.000 0.778 57 Q N -1.230 118.407 119.800 -0.273 0.000 2.172 57 Q HA -0.023 4.317 4.340 -0.001 0.000 0.200 57 Q C 2.402 178.292 176.000 -0.184 0.000 0.964 57 Q CA 1.629 57.319 55.803 -0.187 0.000 0.855 57 Q CB -1.307 27.341 28.738 -0.151 0.000 0.918 57 Q HN 0.276 nan 8.270 nan 0.000 0.444 58 G N 0.171 108.813 108.800 -0.263 0.000 2.507 58 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.221 58 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.221 58 G C 1.287 176.148 174.900 -0.064 0.000 1.119 58 G CA 1.226 46.264 45.100 -0.102 0.000 0.751 58 G HN 0.497 nan 8.290 nan 0.000 0.574 59 G N -0.372 108.254 108.800 -0.290 0.000 2.748 59 G HA2 0.188 4.148 3.960 -0.001 0.000 0.204 59 G HA3 0.188 4.148 3.960 -0.001 0.000 0.204 59 G C 1.560 176.262 174.900 -0.331 0.000 1.095 59 G CA -0.052 44.571 45.100 -0.795 0.000 0.775 59 G HN 0.350 nan 8.290 nan 0.000 0.531 60 L N 0.374 121.488 121.223 -0.181 0.000 2.353 60 L HA -0.050 4.289 4.340 -0.001 0.000 0.220 60 L C 2.930 179.782 176.870 -0.030 0.000 1.133 60 L CA 0.978 55.780 54.840 -0.063 0.000 0.798 60 L CB -0.005 42.021 42.059 -0.056 0.000 0.922 60 L HN 0.263 nan 8.230 nan 0.000 0.445 61 Q N -0.978 118.795 119.800 -0.045 0.000 2.134 61 Q HA -0.095 4.244 4.340 -0.001 0.000 0.195 61 Q C 1.890 177.905 176.000 0.025 0.000 0.958 61 Q CA 0.965 56.761 55.803 -0.012 0.000 0.840 61 Q CB -0.009 28.719 28.738 -0.015 0.000 0.918 61 Q HN 0.417 nan 8.270 nan 0.000 0.467 62 N N 0.997 119.731 118.700 0.056 0.000 2.061 62 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 62 N C 1.584 177.180 175.510 0.142 0.000 1.030 62 N CA 1.146 54.282 53.050 0.143 0.000 0.856 62 N CB -0.156 38.514 38.487 0.305 0.000 1.023 62 N HN 0.160 nan 8.380 nan 0.000 0.424 63 I N 0.520 121.178 120.570 0.146 0.000 2.335 63 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 63 I C 2.031 178.188 176.117 0.067 0.000 1.129 63 I CA 0.871 62.276 61.300 0.175 0.000 1.402 63 I CB -1.416 36.702 38.000 0.197 0.000 1.069 63 I HN 0.104 nan 8.210 nan 0.000 0.424 64 A N 0.594 123.431 122.820 0.029 0.000 1.930 64 A HA 0.070 4.389 4.320 -0.001 0.000 0.215 64 A C 2.557 180.117 177.584 -0.040 0.000 1.176 64 A CA 1.321 53.344 52.037 -0.022 0.000 0.632 64 A CB -0.536 18.457 19.000 -0.012 0.000 0.819 64 A HN 0.372 nan 8.150 nan 0.000 0.445 65 A N -0.435 122.381 122.820 -0.007 0.000 1.969 65 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 65 A C 1.863 179.463 177.584 0.027 0.000 1.169 65 A CA 1.487 53.528 52.037 0.007 0.000 0.635 65 A CB -0.304 18.710 19.000 0.023 0.000 0.810 65 A HN 0.425 nan 8.150 nan 0.000 0.445 66 E N -0.489 119.707 120.200 -0.005 0.000 2.358 66 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 66 E C 1.775 178.218 176.600 -0.262 0.000 1.010 66 E CA 0.737 57.120 56.400 -0.029 0.000 0.856 66 E CB -0.015 29.738 29.700 0.088 0.000 0.795 66 E HN 0.738 nan 8.360 nan 0.000 0.504 67 K N -0.065 120.046 120.400 -0.482 0.000 2.243 67 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 67 K C 2.015 178.431 176.600 -0.308 0.000 1.051 67 K CA 0.800 56.595 56.287 -0.820 0.000 0.970 67 K CB 0.046 32.065 32.500 -0.801 0.000 0.755 67 K HN 0.064 nan 8.250 nan 0.000 0.465 68 H N 0.405 119.341 119.070 -0.224 0.000 2.317 68 H HA 0.051 4.606 4.556 -0.001 0.000 0.304 68 H C 1.774 177.045 175.328 -0.095 0.000 1.067 68 H CA 1.914 57.888 56.048 -0.124 0.000 1.352 68 H CB 0.046 29.758 29.762 -0.083 0.000 1.398 68 H HN 0.174 nan 8.280 nan 0.000 0.510 69 N N 0.489 119.197 118.700 0.014 0.000 2.149 69 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 69 N C 1.997 177.455 175.510 -0.088 0.000 1.019 69 N CA 1.119 54.156 53.050 -0.023 0.000 0.857 69 N CB -0.526 37.988 38.487 0.045 0.000 0.997 69 N HN 0.349 nan 8.380 nan 0.000 0.426 70 L N 0.882 122.053 121.223 -0.086 0.000 1.971 70 L HA -0.096 4.244 4.340 -0.001 0.000 0.215 70 L C 2.131 178.925 176.870 -0.126 0.000 1.072 70 L CA 2.262 57.061 54.840 -0.069 0.000 0.758 70 L CB -1.280 40.767 42.059 -0.021 0.000 0.889 70 L HN 0.210 nan 8.230 nan 0.000 0.433 71 G N -0.357 108.342 108.800 -0.168 0.000 2.503 71 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.221 71 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.221 71 G C 1.614 176.395 174.900 -0.199 0.000 1.131 71 G CA 1.453 46.439 45.100 -0.189 0.000 0.756 71 G HN 0.534 nan 8.290 nan 0.000 0.572 72 I N 0.119 120.559 120.570 -0.216 0.000 2.142 72 I HA -0.118 4.051 4.170 -0.001 0.000 0.240 72 I C 2.640 178.690 176.117 -0.111 0.000 1.078 72 I CA 0.653 61.855 61.300 -0.164 0.000 1.343 72 I CB -0.230 37.676 38.000 -0.157 0.000 1.046 72 I HN 0.081 nan 8.210 nan 0.000 0.405 73 L N 0.127 121.290 121.223 -0.100 0.000 2.072 73 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 73 L C 2.663 179.467 176.870 -0.109 0.000 1.079 73 L CA 1.819 56.615 54.840 -0.073 0.000 0.752 73 L CB -1.577 40.454 42.059 -0.047 0.000 0.906 73 L HN 0.293 nan 8.230 nan 0.000 0.436 74 T N -0.158 114.289 114.554 -0.179 0.000 2.653 74 T HA -0.292 4.057 4.350 -0.001 0.000 0.268 74 T C 1.996 176.439 174.700 -0.427 0.000 1.035 74 T CA 1.861 63.762 62.100 -0.332 0.000 1.154 74 T CB -0.062 68.541 68.868 -0.443 0.000 0.862 74 T HN 0.251 nan 8.240 nan 0.000 0.441 75 K N 0.493 120.721 120.400 -0.287 0.000 2.044 75 K HA 0.013 4.333 4.320 -0.001 0.000 0.204 75 K C 2.517 179.159 176.600 0.070 0.000 1.049 75 K CA 0.785 57.053 56.287 -0.031 0.000 0.945 75 K CB -0.108 32.422 32.500 0.050 0.000 0.724 75 K HN 0.127 nan 8.250 nan 0.000 0.440 76 R N 0.859 121.363 120.500 0.006 0.000 2.241 76 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 76 R C 0.860 177.181 176.300 0.035 0.000 1.101 76 R CA 1.607 57.720 56.100 0.022 0.000 0.995 76 R CB -0.054 30.245 30.300 -0.001 0.000 0.870 76 R HN 0.144 nan 8.270 nan 0.000 0.463 77 S N -0.044 115.675 115.700 0.032 0.000 2.506 77 S HA 0.160 4.629 4.470 -0.001 0.000 0.245 77 S C -0.165 174.495 174.600 0.099 0.000 1.088 77 S CA -0.557 57.670 58.200 0.045 0.000 1.099 77 S CB -0.204 63.007 63.200 0.019 0.000 0.805 77 S HN 0.438 nan 8.310 nan 0.000 0.461 78 N N 0.940 119.733 118.700 0.154 0.000 2.678 78 N HA -0.233 4.507 4.740 -0.001 0.000 0.250 78 N C -0.774 174.962 175.510 0.378 0.000 1.136 78 N CA 1.158 54.335 53.050 0.211 0.000 0.757 78 N CB -1.504 37.046 38.487 0.105 0.000 1.135 78 N HN 0.642 nan 8.380 nan 0.000 0.565 79 F N -1.245 118.704 119.950 -0.001 0.000 2.814 79 F HA -0.187 4.339 4.527 -0.001 0.000 0.375 79 F C 0.337 176.139 175.800 0.002 0.000 1.041 79 F CA 0.481 58.480 58.000 -0.002 0.000 1.237 79 F CB -2.433 36.563 39.000 -0.007 0.000 1.569 79 F HN -0.135 nan 8.300 nan 0.000 0.745 80 T N 2.234 116.848 114.554 0.101 0.000 2.723 80 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 80 T C -1.358 173.372 174.700 0.051 0.000 0.925 80 T CA -0.853 61.291 62.100 0.073 0.000 1.030 80 T CB 0.811 69.712 68.868 0.056 0.000 0.905 80 T HN -0.035 nan 8.240 nan 0.000 0.502 81 P HA 0.478 nan 4.420 nan 0.000 0.274 81 P C -0.712 176.630 177.300 0.070 0.000 1.256 81 P CA -0.674 62.450 63.100 0.039 0.000 0.795 81 P CB 0.462 32.177 31.700 0.025 0.000 1.038 82 A N 0.369 123.239 122.820 0.083 0.000 2.286 82 A HA 0.492 4.811 4.320 -0.001 0.000 0.286 82 A C -0.070 177.628 177.584 0.191 0.000 1.097 82 A CA -0.196 51.955 52.037 0.190 0.000 0.821 82 A CB -0.079 19.038 19.000 0.195 0.000 1.076 82 A HN 0.489 nan 8.150 nan 0.000 0.490 83 T N 3.278 117.995 114.554 0.272 0.000 2.738 83 T HA 0.201 4.550 4.350 -0.001 0.000 0.298 83 T C 0.005 174.885 174.700 0.301 0.000 0.962 83 T CA -0.446 61.781 62.100 0.212 0.000 0.972 83 T CB -0.207 68.745 68.868 0.139 0.000 0.928 83 T HN 0.629 nan 8.240 nan 0.000 0.474 84 N N 4.354 123.209 118.700 0.258 0.000 2.447 84 N HA 0.043 4.783 4.740 -0.001 0.000 0.263 84 N C 0.054 175.730 175.510 0.278 0.000 1.226 84 N CA 0.373 53.622 53.050 0.332 0.000 0.906 84 N CB 1.071 39.741 38.487 0.305 0.000 1.060 84 N HN 0.628 nan 8.380 nan 0.000 0.468 85 E N 0.482 120.855 120.200 0.289 0.000 2.207 85 E HA 0.476 4.825 4.350 -0.001 0.000 0.270 85 E C -0.660 175.979 176.600 0.065 0.000 0.927 85 E CA -0.954 55.533 56.400 0.146 0.000 0.799 85 E CB 2.044 31.801 29.700 0.095 0.000 1.172 85 E HN 0.567 nan 8.360 nan 0.000 0.404 86 A N 3.549 126.388 122.820 0.032 0.000 2.328 86 A HA 0.467 4.786 4.320 -0.001 0.000 0.284 86 A C -2.332 175.208 177.584 -0.072 0.000 1.160 86 A CA -1.331 50.700 52.037 -0.011 0.000 0.818 86 A CB 0.091 19.103 19.000 0.020 0.000 1.087 86 A HN 0.242 nan 8.150 nan 0.000 0.504 87 P HA 0.415 nan 4.420 nan 0.000 0.279 87 P C -1.080 176.160 177.300 -0.099 0.000 1.239 87 P CA -0.211 62.801 63.100 -0.147 0.000 0.789 87 P CB 0.765 32.342 31.700 -0.206 0.000 0.933 88 Q N 1.180 120.921 119.800 -0.098 0.000 2.357 88 Q HA 0.637 4.976 4.340 -0.001 0.000 0.266 88 Q C -0.599 175.364 176.000 -0.062 0.000 1.021 88 Q CA -0.450 55.320 55.803 -0.055 0.000 0.784 88 Q CB 1.593 30.322 28.738 -0.014 0.000 1.243 88 Q HN 0.466 nan 8.270 nan 0.000 0.465 89 A N 2.123 124.914 122.820 -0.048 0.000 2.316 89 A HA 0.732 5.052 4.320 -0.001 0.000 0.284 89 A C -0.316 177.307 177.584 0.065 0.000 1.115 89 A CA -0.240 51.773 52.037 -0.041 0.000 0.812 89 A CB 0.779 19.727 19.000 -0.086 0.000 1.064 89 A HN 0.578 nan 8.150 nan 0.000 0.489 90 T N 2.116 116.761 114.554 0.151 0.000 3.176 90 T HA 0.387 4.736 4.350 -0.001 0.000 0.337 90 T C -0.525 174.377 174.700 0.337 0.000 0.957 90 T CA -0.319 61.922 62.100 0.235 0.000 1.092 90 T CB 0.492 69.522 68.868 0.270 0.000 1.018 90 T HN 0.497 nan 8.240 nan 0.000 0.473 91 V N 4.680 124.734 119.914 0.234 0.000 2.732 91 V HA 0.836 4.955 4.120 -0.001 0.000 0.297 91 V C -0.166 176.081 176.094 0.256 0.000 1.060 91 V CA -0.479 61.905 62.300 0.141 0.000 1.038 91 V CB 0.222 32.063 31.823 0.031 0.000 1.003 91 V HN 0.864 nan 8.190 nan 0.000 0.481 92 F N 2.235 122.014 119.950 -0.285 0.000 2.746 92 F HA 0.697 5.224 4.527 -0.001 0.000 0.311 92 F C -3.414 172.186 175.800 -0.332 0.000 1.135 92 F CA -2.400 55.446 58.000 -0.258 0.000 0.954 92 F CB 1.090 40.063 39.000 -0.046 0.000 1.276 92 F HN 0.282 nan 8.300 nan 0.000 0.440 93 P HA 0.243 nan 4.420 nan 0.000 0.274 93 P C -0.224 177.043 177.300 -0.054 0.000 1.231 93 P CA -0.430 62.579 63.100 -0.151 0.000 0.790 93 P CB 1.490 33.256 31.700 0.110 0.000 0.951 94 K N 0.700 121.061 120.400 -0.065 0.000 2.314 94 K HA 0.080 4.399 4.320 -0.001 0.000 0.198 94 K C 0.063 176.701 176.600 0.065 0.000 1.045 94 K CA 0.557 56.842 56.287 -0.003 0.000 0.988 94 K CB 0.221 32.716 32.500 -0.009 0.000 0.783 94 K HN 0.610 nan 8.250 nan 0.000 0.484 95 S N -0.234 115.506 115.700 0.067 0.000 2.596 95 S HA 0.423 4.892 4.470 -0.001 0.000 0.270 95 S C -3.015 171.634 174.600 0.081 0.000 1.155 95 S CA -1.626 56.615 58.200 0.069 0.000 0.827 95 S CB 1.408 64.634 63.200 0.044 0.000 1.130 95 S HN -0.122 nan 8.310 nan 0.000 0.467 96 P HA 0.052 nan 4.420 nan 0.000 0.253 96 P C -0.606 176.739 177.300 0.074 0.000 1.159 96 P CA 0.118 63.264 63.100 0.075 0.000 0.779 96 P CB -0.075 31.655 31.700 0.051 0.000 0.745 97 V N 6.391 126.373 119.914 0.113 0.000 2.421 97 V HA 0.032 4.152 4.120 -0.001 0.000 0.271 97 V C 0.651 176.783 176.094 0.064 0.000 1.031 97 V CA 0.508 62.876 62.300 0.113 0.000 1.032 97 V CB -0.439 31.521 31.823 0.228 0.000 1.009 97 V HN 0.332 nan 8.190 nan 0.000 0.477 98 L N 5.800 127.034 121.223 0.018 0.000 2.362 98 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 98 L C -0.203 176.654 176.870 -0.021 0.000 0.998 98 L CA -0.825 54.017 54.840 0.004 0.000 0.820 98 L CB 2.023 44.080 42.059 -0.002 0.000 1.270 98 L HN 0.403 nan 8.230 nan 0.000 0.415 99 L N 2.895 124.112 121.223 -0.010 0.000 2.525 99 L HA 0.123 4.462 4.340 -0.001 0.000 0.278 99 L C 1.216 178.064 176.870 -0.037 0.000 1.218 99 L CA 1.101 55.930 54.840 -0.019 0.000 0.878 99 L CB 0.460 42.518 42.059 -0.001 0.000 1.127 99 L HN 0.936 nan 8.230 nan 0.000 0.492 100 G N 2.646 111.412 108.800 -0.056 0.000 2.323 100 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.292 100 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.292 100 G C -0.033 174.826 174.900 -0.069 0.000 1.040 100 G CA -0.223 44.842 45.100 -0.058 0.000 0.942 100 G HN 0.514 nan 8.290 nan 0.000 0.506 101 Q N -0.675 119.063 119.800 -0.103 0.000 2.275 101 Q HA 0.291 4.631 4.340 -0.001 0.000 0.266 101 Q C -2.688 173.225 176.000 -0.144 0.000 1.002 101 Q CA -1.803 53.944 55.803 -0.094 0.000 0.761 101 Q CB 2.760 31.459 28.738 -0.065 0.000 1.255 101 Q HN 0.131 nan 8.270 nan 0.000 0.446 102 P HA -0.033 nan 4.420 nan 0.000 0.256 102 P C -0.325 176.904 177.300 -0.118 0.000 1.173 102 P CA 0.651 63.678 63.100 -0.122 0.000 0.768 102 P CB 0.488 32.148 31.700 -0.067 0.000 0.758 103 N N 1.849 120.448 118.700 -0.168 0.000 3.201 103 N HA 0.562 5.302 4.740 -0.001 0.000 0.344 103 N C -1.137 174.439 175.510 0.111 0.000 1.465 103 N CA -0.515 52.503 53.050 -0.054 0.000 0.731 103 N CB 1.474 39.904 38.487 -0.096 0.000 1.677 103 N HN 0.069 nan 8.380 nan 0.000 0.631 104 T N 0.776 115.423 114.554 0.156 0.000 2.971 104 T HA 0.431 4.780 4.350 -0.001 0.000 0.304 104 T C -0.929 173.646 174.700 -0.209 0.000 1.038 104 T CA -0.508 61.605 62.100 0.021 0.000 1.007 104 T CB 0.976 69.838 68.868 -0.010 0.000 1.055 104 T HN 0.236 nan 8.240 nan 0.000 0.451 105 L N 4.172 125.029 121.223 -0.609 0.000 2.277 105 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 105 L C -0.556 175.921 176.870 -0.656 0.000 1.028 105 L CA -0.721 53.558 54.840 -0.935 0.000 0.835 105 L CB 0.535 41.614 42.059 -1.634 0.000 1.215 105 L HN 0.601 nan 8.230 nan 0.000 0.425 106 I N 3.006 123.201 120.570 -0.626 0.000 2.532 106 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 106 I C 0.084 176.013 176.117 -0.312 0.000 1.014 106 I CA -0.309 60.633 61.300 -0.597 0.000 1.340 106 I CB 1.595 38.975 38.000 -1.034 0.000 1.422 106 I HN 0.550 nan 8.210 nan 0.000 0.528 107 c N 7.436 125.975 118.600 -0.103 0.000 2.534 107 c HA 0.421 4.991 4.570 -0.001 0.000 0.309 107 c C -0.395 173.652 174.090 -0.072 0.000 1.072 107 c CA -0.820 55.432 56.329 -0.128 0.000 1.441 107 c CB -0.715 41.489 42.510 -0.510 0.000 1.906 107 c HN 0.653 nan 8.230 nan 0.000 0.429 108 F N 6.329 126.257 119.950 -0.036 0.000 2.424 108 F HA 0.660 5.186 4.527 -0.001 0.000 0.356 108 F C -0.389 175.406 175.800 -0.008 0.000 1.110 108 F CA -0.082 57.931 58.000 0.022 0.000 1.161 108 F CB 0.946 40.053 39.000 0.179 0.000 1.115 108 F HN 0.380 nan 8.300 nan 0.000 0.507 109 V N 6.457 125.915 119.914 -0.759 0.000 2.495 109 V HA 0.384 4.503 4.120 -0.001 0.000 0.298 109 V C -0.571 175.062 176.094 -0.769 0.000 1.031 109 V CA -0.597 61.337 62.300 -0.610 0.000 0.871 109 V CB 1.607 33.221 31.823 -0.348 0.000 0.988 109 V HN 0.773 nan 8.190 nan 0.000 0.432 110 D N 2.689 122.790 120.400 -0.499 0.000 2.566 110 D HA 0.332 4.971 4.640 -0.001 0.000 0.254 110 D C -0.221 176.006 176.300 -0.121 0.000 1.090 110 D CA -0.690 53.138 54.000 -0.287 0.000 1.034 110 D CB 1.788 42.487 40.800 -0.168 0.000 1.434 110 D HN 0.538 nan 8.370 nan 0.000 0.509 111 N N 0.357 119.028 118.700 -0.048 0.000 2.608 111 N HA -0.173 4.567 4.740 -0.001 0.000 0.273 111 N C -1.190 174.292 175.510 -0.045 0.000 1.133 111 N CA 0.576 53.603 53.050 -0.037 0.000 0.726 111 N CB -1.147 37.313 38.487 -0.046 0.000 0.890 111 N HN 0.312 nan 8.380 nan 0.000 0.548 112 I N 0.808 121.394 120.570 0.025 0.000 2.562 112 I HA 0.710 4.879 4.170 -0.001 0.000 0.301 112 I C -0.269 175.996 176.117 0.246 0.000 1.003 112 I CA -0.930 60.378 61.300 0.013 0.000 1.127 112 I CB 1.409 39.466 38.000 0.094 0.000 1.304 112 I HN 0.234 nan 8.210 nan 0.000 0.446 113 F N 6.033 125.994 119.950 0.018 0.000 2.638 113 F HA 0.151 4.677 4.527 -0.001 0.000 0.292 113 F C -2.867 173.104 175.800 0.286 0.000 0.907 113 F CA -0.694 57.395 58.000 0.148 0.000 1.072 113 F CB 0.782 39.822 39.000 0.067 0.000 1.369 113 F HN 0.189 nan 8.300 nan 0.000 0.675 114 P HA 0.191 nan 4.420 nan 0.000 0.268 114 P C -2.578 174.638 177.300 -0.140 0.000 1.208 114 P CA -0.979 61.899 63.100 -0.371 0.000 0.777 114 P CB 0.223 31.902 31.700 -0.034 0.000 0.875 115 P HA 0.060 nan 4.420 nan 0.000 0.231 115 P C -0.941 175.852 177.300 -0.846 0.000 1.756 115 P CA 0.707 63.319 63.100 -0.815 0.000 0.990 115 P CB -0.247 30.699 31.700 -1.257 0.000 1.973 116 V N 3.230 122.917 119.914 -0.379 0.000 2.498 116 V HA 0.369 4.489 4.120 -0.001 0.000 0.283 116 V C -0.355 175.585 176.094 -0.256 0.000 1.015 116 V CA -0.518 61.586 62.300 -0.326 0.000 0.867 116 V CB 1.882 33.370 31.823 -0.560 0.000 1.025 116 V HN 0.083 nan 8.190 nan 0.000 0.441 117 I N 3.363 123.942 120.570 0.015 0.000 2.608 117 I HA 0.564 4.733 4.170 -0.001 0.000 0.295 117 I C -0.284 175.781 176.117 -0.088 0.000 1.049 117 I CA -0.258 61.033 61.300 -0.015 0.000 1.063 117 I CB 2.527 40.563 38.000 0.060 0.000 1.248 117 I HN 0.461 nan 8.210 nan 0.000 0.424 118 N N 7.579 126.206 118.700 -0.121 0.000 2.936 118 N HA 0.406 5.145 4.740 -0.001 0.000 0.243 118 N C -1.013 174.423 175.510 -0.123 0.000 1.149 118 N CA -0.195 52.787 53.050 -0.114 0.000 0.914 118 N CB 0.679 39.104 38.487 -0.104 0.000 1.179 118 N HN 0.454 nan 8.380 nan 0.000 0.502 119 I N 1.831 122.311 120.570 -0.150 0.000 2.416 119 I HA 0.128 4.297 4.170 -0.001 0.000 0.288 119 I C 0.621 176.640 176.117 -0.165 0.000 1.051 119 I CA 0.036 61.218 61.300 -0.197 0.000 1.375 119 I CB 0.976 38.827 38.000 -0.247 0.000 1.407 119 I HN 0.241 nan 8.210 nan 0.000 0.516 120 T N 1.042 115.485 114.554 -0.185 0.000 2.933 120 T HA 0.453 4.802 4.350 -0.001 0.000 0.305 120 T C -0.996 173.622 174.700 -0.136 0.000 1.092 120 T CA -0.858 61.189 62.100 -0.087 0.000 1.008 120 T CB 1.066 69.919 68.868 -0.025 0.000 1.102 120 T HN 0.366 nan 8.240 nan 0.000 0.469 121 W N 1.154 122.444 121.300 -0.018 0.000 2.253 121 W HA 0.744 5.403 4.660 -0.001 0.000 0.348 121 W C -0.476 176.066 176.519 0.038 0.000 1.229 121 W CA -0.762 56.587 57.345 0.005 0.000 1.335 121 W CB 1.060 30.519 29.460 -0.002 0.000 1.165 121 W HN 0.643 nan 8.180 nan 0.000 0.631 122 L N 2.009 123.453 121.223 0.369 0.000 2.562 122 L HA 0.357 4.696 4.340 -0.001 0.000 0.266 122 L C -0.795 176.217 176.870 0.235 0.000 0.949 122 L CA -0.699 54.277 54.840 0.227 0.000 0.879 122 L CB 1.545 43.683 42.059 0.132 0.000 1.278 122 L HN 0.429 nan 8.230 nan 0.000 0.404 123 R N 4.316 124.896 120.500 0.133 0.000 2.343 123 R HA 0.485 4.824 4.340 -0.001 0.000 0.320 123 R C -0.409 175.861 176.300 -0.050 0.000 0.956 123 R CA -0.295 55.776 56.100 -0.049 0.000 0.836 123 R CB 0.715 30.931 30.300 -0.141 0.000 1.151 123 R HN 0.740 nan 8.270 nan 0.000 0.450 124 N N 2.895 121.555 118.700 -0.068 0.000 2.738 124 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 124 N C -0.677 174.836 175.510 0.004 0.000 1.047 124 N CA 1.408 54.441 53.050 -0.030 0.000 0.707 124 N CB -1.109 37.354 38.487 -0.041 0.000 0.937 124 N HN 0.848 nan 8.380 nan 0.000 0.545 125 S N -2.628 113.086 115.700 0.024 0.000 3.146 125 S HA -0.286 4.183 4.470 -0.001 0.000 0.285 125 S C 0.321 174.940 174.600 0.031 0.000 1.293 125 S CA 2.070 60.287 58.200 0.029 0.000 1.137 125 S CB -0.692 62.519 63.200 0.017 0.000 1.357 125 S HN 0.912 nan 8.310 nan 0.000 0.678 126 K N 0.796 121.216 120.400 0.033 0.000 2.378 126 K HA 0.705 5.025 4.320 -0.001 0.000 0.252 126 K C 0.113 176.748 176.600 0.059 0.000 0.931 126 K CA -0.289 56.022 56.287 0.039 0.000 0.794 126 K CB 1.876 34.393 32.500 0.029 0.000 1.181 126 K HN 0.092 nan 8.250 nan 0.000 0.425 127 S N 1.167 116.906 115.700 0.063 0.000 2.587 127 S HA 0.319 4.789 4.470 -0.001 0.000 0.260 127 S C 0.247 174.907 174.600 0.099 0.000 1.353 127 S CA -0.624 57.629 58.200 0.088 0.000 0.995 127 S CB 0.654 63.897 63.200 0.071 0.000 0.912 127 S HN 0.439 nan 8.310 nan 0.000 0.568 128 V N 0.657 120.649 119.914 0.130 0.000 2.962 128 V HA 0.677 4.796 4.120 -0.001 0.000 0.313 128 V C 0.675 176.833 176.094 0.106 0.000 1.099 128 V CA -0.228 62.142 62.300 0.117 0.000 0.971 128 V CB 2.027 33.935 31.823 0.141 0.000 1.028 128 V HN 1.195 nan 8.190 nan 0.000 0.430 129 T N -3.190 111.407 114.554 0.072 0.000 3.073 129 T HA 0.204 4.553 4.350 -0.001 0.000 0.264 129 T C -0.085 174.641 174.700 0.042 0.000 0.893 129 T CA -0.171 61.966 62.100 0.061 0.000 0.863 129 T CB 0.259 69.158 68.868 0.051 0.000 1.247 129 T HN 0.570 nan 8.240 nan 0.000 0.546 130 D N 1.627 122.046 120.400 0.031 0.000 2.198 130 D HA 0.504 5.143 4.640 -0.001 0.000 0.245 130 D C 1.112 177.409 176.300 -0.004 0.000 1.079 130 D CA 0.410 54.422 54.000 0.020 0.000 0.854 130 D CB 1.408 42.222 40.800 0.023 0.000 1.148 130 D HN 0.464 nan 8.370 nan 0.000 0.456 131 G N 1.402 110.202 108.800 -0.000 0.000 2.157 131 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 131 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 131 G C 0.205 175.090 174.900 -0.023 0.000 0.979 131 G CA -0.276 44.812 45.100 -0.019 0.000 0.650 131 G HN 0.477 nan 8.290 nan 0.000 0.529 132 V N 1.764 121.681 119.914 0.005 0.000 2.339 132 V HA 0.520 4.639 4.120 -0.001 0.000 0.261 132 V C 0.310 176.482 176.094 0.131 0.000 1.058 132 V CA -0.766 61.557 62.300 0.039 0.000 0.897 132 V CB 0.406 32.272 31.823 0.071 0.000 1.052 132 V HN 0.367 nan 8.190 nan 0.000 0.480 133 Y N 4.210 124.542 120.300 0.055 0.000 2.392 133 Y HA 0.659 5.208 4.550 -0.001 0.000 0.323 133 Y C 0.196 176.188 175.900 0.153 0.000 1.291 133 Y CA -0.959 57.175 58.100 0.058 0.000 1.345 133 Y CB 1.327 39.761 38.460 -0.044 0.000 1.320 133 Y HN 0.674 nan 8.280 nan 0.000 0.518 134 E N 1.843 121.413 120.200 -1.051 0.000 2.406 134 E HA 0.232 4.581 4.350 -0.001 0.000 0.297 134 E C -1.621 174.476 176.600 -0.838 0.000 0.917 134 E CA -0.677 55.357 56.400 -0.609 0.000 0.795 134 E CB 0.904 30.394 29.700 -0.350 0.000 1.285 134 E HN 0.755 nan 8.360 nan 0.000 0.400 135 T N 1.244 115.571 114.554 -0.378 0.000 2.899 135 T HA 0.414 4.764 4.350 -0.001 0.000 0.295 135 T C 0.753 175.215 174.700 -0.396 0.000 1.033 135 T CA -0.225 61.737 62.100 -0.229 0.000 1.084 135 T CB 1.195 70.101 68.868 0.064 0.000 0.979 135 T HN 0.452 nan 8.240 nan 0.000 0.532 136 S N 0.892 116.357 115.700 -0.391 0.000 2.606 136 S HA 0.298 4.768 4.470 -0.001 0.000 0.257 136 S C -0.181 174.142 174.600 -0.461 0.000 1.327 136 S CA -0.878 57.026 58.200 -0.494 0.000 0.984 136 S CB -0.466 62.485 63.200 -0.416 0.000 0.941 136 S HN 0.545 nan 8.310 nan 0.000 0.576 137 F N 1.028 120.780 119.950 -0.329 0.000 2.519 137 F HA 0.304 4.830 4.527 -0.001 0.000 0.375 137 F C 0.125 175.754 175.800 -0.284 0.000 1.084 137 F CA -0.467 57.316 58.000 -0.361 0.000 1.147 137 F CB -0.608 38.014 39.000 -0.631 0.000 1.088 137 F HN 0.257 nan 8.300 nan 0.000 0.555 138 L N 4.359 125.488 121.223 -0.158 0.000 2.399 138 L HA 0.531 4.870 4.340 -0.001 0.000 0.266 138 L C 0.051 176.970 176.870 0.083 0.000 1.114 138 L CA -0.831 53.897 54.840 -0.187 0.000 0.804 138 L CB 0.739 42.521 42.059 -0.461 0.000 1.146 138 L HN 0.417 nan 8.230 nan 0.000 0.451 139 V N -1.172 118.817 119.914 0.125 0.000 2.743 139 V HA 0.587 4.707 4.120 -0.001 0.000 0.301 139 V C -0.145 176.020 176.094 0.117 0.000 1.057 139 V CA -0.760 61.670 62.300 0.216 0.000 1.006 139 V CB 1.229 33.141 31.823 0.149 0.000 1.024 139 V HN 0.727 nan 8.190 nan 0.000 0.473 140 N N 1.375 120.088 118.700 0.022 0.000 2.432 140 N HA 0.437 5.176 4.740 -0.001 0.000 0.292 140 N C 0.661 176.132 175.510 -0.064 0.000 1.193 140 N CA -0.784 52.255 53.050 -0.018 0.000 0.878 140 N CB 1.983 40.435 38.487 -0.058 0.000 1.252 140 N HN 0.728 nan 8.380 nan 0.000 0.520 141 R N 0.282 120.725 120.500 -0.095 0.000 2.235 141 R HA -0.037 4.302 4.340 -0.001 0.000 0.213 141 R C -0.195 175.873 176.300 -0.388 0.000 1.059 141 R CA 1.095 57.110 56.100 -0.143 0.000 0.997 141 R CB 0.107 30.346 30.300 -0.102 0.000 0.884 141 R HN 0.580 nan 8.270 nan 0.000 0.462 142 D N -1.422 118.763 120.400 -0.359 0.000 2.340 142 D HA -0.039 4.601 4.640 -0.001 0.000 0.217 142 D C -0.290 175.742 176.300 -0.447 0.000 1.081 142 D CA -0.125 53.606 54.000 -0.448 0.000 0.842 142 D CB 0.066 40.712 40.800 -0.258 0.000 0.934 142 D HN 0.229 nan 8.370 nan 0.000 0.511 143 H N -0.511 118.427 119.070 -0.221 0.000 3.151 143 H HA -0.148 4.408 4.556 -0.001 0.000 0.230 143 H C 0.492 175.501 175.328 -0.533 0.000 1.186 143 H CA 0.515 56.380 56.048 -0.305 0.000 1.124 143 H CB -2.237 27.384 29.762 -0.234 0.000 1.208 143 H HN 0.457 nan 8.280 nan 0.000 0.318 144 S N -0.806 114.627 115.700 -0.445 0.000 2.713 144 S HA 0.881 5.350 4.470 -0.001 0.000 0.296 144 S C -0.110 174.052 174.600 -0.730 0.000 1.114 144 S CA -0.686 57.209 58.200 -0.509 0.000 0.997 144 S CB 2.459 65.540 63.200 -0.199 0.000 1.249 144 S HN 0.089 nan 8.310 nan 0.000 0.534 145 F N 0.134 120.170 119.950 0.143 0.000 2.643 145 F HA 0.527 5.053 4.527 -0.001 0.000 0.314 145 F C -0.242 175.654 175.800 0.160 0.000 1.096 145 F CA -0.872 57.220 58.000 0.153 0.000 0.953 145 F CB 2.030 41.118 39.000 0.147 0.000 1.345 145 F HN 0.817 nan 8.300 nan 0.000 0.468 146 H N 0.346 119.554 119.070 0.231 0.000 2.782 146 H HA 0.521 5.076 4.556 -0.001 0.000 0.347 146 H C -1.791 173.515 175.328 -0.037 0.000 1.038 146 H CA -0.969 55.071 56.048 -0.013 0.000 1.255 146 H CB 2.056 31.777 29.762 -0.069 0.000 1.623 146 H HN 0.674 nan 8.280 nan 0.000 0.525 147 K N 2.703 122.991 120.400 -0.186 0.000 2.211 147 K HA 0.607 4.927 4.320 -0.001 0.000 0.237 147 K C -1.314 175.168 176.600 -0.196 0.000 1.002 147 K CA -0.858 55.263 56.287 -0.276 0.000 0.885 147 K CB 1.237 33.485 32.500 -0.421 0.000 1.136 147 K HN 0.424 nan 8.250 nan 0.000 0.448 148 L N 0.452 121.593 121.223 -0.137 0.000 2.422 148 L HA 0.363 4.702 4.340 -0.001 0.000 0.264 148 L C -0.802 175.992 176.870 -0.127 0.000 0.984 148 L CA -0.386 54.378 54.840 -0.126 0.000 0.819 148 L CB 2.045 44.041 42.059 -0.104 0.000 1.330 148 L HN 0.431 nan 8.230 nan 0.000 0.410 149 S N 1.158 116.779 115.700 -0.131 0.000 2.596 149 S HA 0.698 5.167 4.470 -0.001 0.000 0.318 149 S C -1.116 173.636 174.600 0.255 0.000 1.097 149 S CA -0.382 57.895 58.200 0.128 0.000 1.080 149 S CB 0.185 63.467 63.200 0.138 0.000 0.991 149 S HN 0.313 nan 8.310 nan 0.000 0.471 150 Y N 3.009 123.422 120.300 0.188 0.000 2.335 150 Y HA 0.708 5.257 4.550 -0.001 0.000 0.323 150 Y C 0.016 175.766 175.900 -0.249 0.000 1.224 150 Y CA -1.234 56.872 58.100 0.011 0.000 1.241 150 Y CB 0.907 39.393 38.460 0.044 0.000 1.235 150 Y HN 0.468 nan 8.280 nan 0.000 0.492 151 L N 2.630 123.589 121.223 -0.440 0.000 2.541 151 L HA 0.459 4.798 4.340 -0.001 0.000 0.266 151 L C -0.569 175.999 176.870 -0.502 0.000 0.966 151 L CA -0.572 53.836 54.840 -0.720 0.000 0.871 151 L CB 1.122 42.181 42.059 -1.667 0.000 1.232 151 L HN 0.703 nan 8.230 nan 0.000 0.408 152 T N 2.302 116.728 114.554 -0.212 0.000 2.918 152 T HA 0.687 5.036 4.350 -0.001 0.000 0.302 152 T C -0.136 174.625 174.700 0.102 0.000 1.045 152 T CA -0.116 61.971 62.100 -0.022 0.000 1.114 152 T CB 0.856 69.716 68.868 -0.015 0.000 0.965 152 T HN 0.656 nan 8.240 nan 0.000 0.540 153 F N -0.527 119.308 119.950 -0.192 0.000 3.052 153 F HA 0.730 5.257 4.527 -0.001 0.000 0.323 153 F C -2.297 173.471 175.800 -0.053 0.000 1.178 153 F CA -2.463 55.464 58.000 -0.122 0.000 0.892 153 F CB 0.573 39.448 39.000 -0.208 0.000 1.416 153 F HN 0.373 nan 8.300 nan 0.000 0.488 154 I N 1.881 122.283 120.570 -0.281 0.000 2.418 154 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 154 I C -2.638 173.239 176.117 -0.399 0.000 1.008 154 I CA -2.319 58.759 61.300 -0.369 0.000 1.104 154 I CB 1.178 39.106 38.000 -0.120 0.000 1.264 154 I HN 0.306 nan 8.210 nan 0.000 0.438 155 P HA -0.005 nan 4.420 nan 0.000 0.254 155 P C -0.202 177.099 177.300 0.002 0.000 1.186 155 P CA 0.656 63.626 63.100 -0.217 0.000 0.868 155 P CB 0.302 31.908 31.700 -0.157 0.000 0.856 156 S N 2.319 118.104 115.700 0.141 0.000 2.500 156 S HA 0.279 4.748 4.470 -0.001 0.000 0.301 156 S C 0.450 175.140 174.600 0.150 0.000 1.092 156 S CA -0.660 57.615 58.200 0.126 0.000 1.030 156 S CB 0.835 64.109 63.200 0.123 0.000 1.031 156 S HN 0.145 nan 8.310 nan 0.000 0.483 157 D N 2.221 122.673 120.400 0.086 0.000 2.349 157 D HA 0.084 4.724 4.640 -0.001 0.000 0.224 157 D C 0.656 176.988 176.300 0.054 0.000 1.029 157 D CA 0.467 54.505 54.000 0.062 0.000 0.879 157 D CB 0.218 41.037 40.800 0.032 0.000 0.906 157 D HN 0.510 nan 8.370 nan 0.000 0.528 158 D N 0.216 120.650 120.400 0.056 0.000 2.249 158 D HA -0.021 4.618 4.640 -0.001 0.000 0.205 158 D C 0.130 176.447 176.300 0.029 0.000 0.962 158 D CA 0.708 54.730 54.000 0.037 0.000 0.860 158 D CB 0.211 41.029 40.800 0.030 0.000 0.955 158 D HN 0.189 nan 8.370 nan 0.000 0.505 159 D N 0.508 120.932 120.400 0.039 0.000 2.193 159 D HA 0.265 4.904 4.640 -0.001 0.000 0.249 159 D C 0.262 176.540 176.300 -0.036 0.000 1.034 159 D CA -0.337 53.636 54.000 -0.045 0.000 0.902 159 D CB 2.124 42.846 40.800 -0.131 0.000 1.182 159 D HN -0.128 nan 8.370 nan 0.000 0.436 160 I N 2.238 122.751 120.570 -0.096 0.000 2.389 160 I HA 0.211 4.381 4.170 -0.001 0.000 0.288 160 I C -0.652 175.453 176.117 -0.020 0.000 0.999 160 I CA -0.622 60.714 61.300 0.060 0.000 1.129 160 I CB 0.485 38.577 38.000 0.153 0.000 1.288 160 I HN 0.201 nan 8.210 nan 0.000 0.444 161 Y N 4.054 124.536 120.300 0.303 0.000 2.330 161 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 161 Y C 0.374 176.451 175.900 0.296 0.000 1.036 161 Y CA -0.462 57.822 58.100 0.306 0.000 1.125 161 Y CB 1.275 39.931 38.460 0.328 0.000 1.194 161 Y HN 0.440 nan 8.280 nan 0.000 0.469 162 D N 1.502 122.126 120.400 0.373 0.000 2.619 162 D HA 0.227 4.866 4.640 -0.001 0.000 0.241 162 D C -1.275 175.066 176.300 0.069 0.000 1.087 162 D CA -0.425 53.707 54.000 0.220 0.000 0.851 162 D CB 2.683 43.580 40.800 0.161 0.000 1.474 162 D HN 0.531 nan 8.370 nan 0.000 0.478 163 c N 2.845 121.358 118.600 -0.146 0.000 2.225 163 c HA 0.271 4.840 4.570 -0.001 0.000 0.323 163 c C 0.301 174.201 174.090 -0.316 0.000 1.164 163 c CA -0.727 55.299 56.329 -0.504 0.000 1.565 163 c CB -0.956 41.081 42.510 -0.789 0.000 2.124 163 c HN 0.435 nan 8.230 nan 0.000 0.461 164 K N 4.787 125.038 120.400 -0.248 0.000 2.339 164 K HA 0.507 4.826 4.320 -0.001 0.000 0.286 164 K C -0.930 175.564 176.600 -0.176 0.000 1.050 164 K CA -0.130 56.067 56.287 -0.150 0.000 0.956 164 K CB 0.711 33.162 32.500 -0.082 0.000 0.990 164 K HN 0.630 nan 8.250 nan 0.000 0.475 165 V N 5.010 124.843 119.914 -0.136 0.000 2.407 165 V HA 0.238 4.357 4.120 -0.001 0.000 0.291 165 V C -0.972 175.075 176.094 -0.080 0.000 1.018 165 V CA -0.806 61.415 62.300 -0.131 0.000 0.842 165 V CB 1.563 33.302 31.823 -0.141 0.000 0.996 165 V HN 0.804 nan 8.190 nan 0.000 0.426 166 E N 4.216 124.370 120.200 -0.078 0.000 2.176 166 E HA 0.602 4.951 4.350 -0.001 0.000 0.267 166 E C -0.821 175.743 176.600 -0.059 0.000 0.893 166 E CA -0.570 55.795 56.400 -0.057 0.000 0.761 166 E CB 2.268 31.927 29.700 -0.068 0.000 1.133 166 E HN 0.737 nan 8.360 nan 0.000 0.409 167 H N 1.915 120.879 119.070 -0.177 0.000 2.943 167 H HA 0.200 4.755 4.556 -0.001 0.000 0.323 167 H C -0.288 174.949 175.328 -0.152 0.000 1.296 167 H CA -0.768 55.115 56.048 -0.276 0.000 1.155 167 H CB 1.165 30.826 29.762 -0.168 0.000 1.882 167 H HN 0.610 nan 8.280 nan 0.000 0.553 168 W N 0.447 121.413 121.300 -0.557 0.000 2.640 168 W HA 0.098 4.758 4.660 -0.001 0.000 0.268 168 W C 1.748 178.226 176.519 -0.069 0.000 1.263 168 W CA 0.850 58.021 57.345 -0.289 0.000 1.344 168 W CB -0.657 28.590 29.460 -0.356 0.000 1.093 168 W HN 0.697 nan 8.180 nan 0.000 0.603 169 G N 0.596 109.600 108.800 0.340 0.000 3.155 169 G HA2 0.279 4.239 3.960 -0.001 0.000 0.213 169 G HA3 0.279 4.239 3.960 -0.001 0.000 0.213 169 G C 0.052 175.086 174.900 0.224 0.000 1.196 169 G CA 0.010 45.315 45.100 0.343 0.000 0.846 169 G HN -0.036 nan 8.290 nan 0.000 0.516 170 L N -0.660 120.673 121.223 0.184 0.000 2.409 170 L HA 0.349 4.689 4.340 -0.001 0.000 0.272 170 L C 1.031 177.954 176.870 0.088 0.000 0.980 170 L CA -0.633 54.273 54.840 0.109 0.000 0.826 170 L CB 2.523 44.634 42.059 0.087 0.000 1.268 170 L HN 0.132 nan 8.230 nan 0.000 0.407 171 E N 2.256 122.495 120.200 0.066 0.000 2.152 171 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 171 E C -0.124 176.502 176.600 0.044 0.000 0.983 171 E CA 0.835 57.268 56.400 0.054 0.000 0.818 171 E CB 0.564 30.289 29.700 0.042 0.000 0.758 171 E HN 0.730 nan 8.360 nan 0.000 0.467 172 E N -0.498 119.724 120.200 0.037 0.000 2.372 172 E HA 0.390 4.739 4.350 -0.001 0.000 0.279 172 E C -2.741 173.870 176.600 0.018 0.000 0.946 172 E CA -2.215 54.201 56.400 0.026 0.000 0.769 172 E CB 1.256 30.968 29.700 0.020 0.000 1.230 172 E HN -0.227 nan 8.360 nan 0.000 0.442 173 P HA -0.065 nan 4.420 nan 0.000 0.271 173 P C -0.925 176.371 177.300 -0.008 0.000 1.197 173 P CA -0.170 62.927 63.100 -0.006 0.000 0.777 173 P CB 0.382 32.075 31.700 -0.011 0.000 0.827 174 V N 3.301 123.201 119.914 -0.023 0.000 2.380 174 V HA 0.192 4.312 4.120 -0.001 0.000 0.286 174 V C -0.310 175.764 176.094 -0.033 0.000 1.015 174 V CA -0.488 61.800 62.300 -0.021 0.000 0.834 174 V CB 1.028 32.836 31.823 -0.025 0.000 1.009 174 V HN 0.274 nan 8.190 nan 0.000 0.428 175 L N 5.659 126.876 121.223 -0.010 0.000 2.255 175 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 175 L C 0.505 177.397 176.870 0.035 0.000 1.046 175 L CA -0.110 54.730 54.840 -0.001 0.000 0.816 175 L CB 0.573 42.648 42.059 0.026 0.000 1.197 175 L HN 0.284 nan 8.230 nan 0.000 0.427 176 K N 2.751 123.161 120.400 0.017 0.000 2.250 176 K HA 0.152 4.472 4.320 -0.001 0.000 0.280 176 K C -0.360 176.332 176.600 0.153 0.000 1.098 176 K CA -0.536 55.794 56.287 0.071 0.000 0.916 176 K CB 0.288 32.805 32.500 0.028 0.000 1.209 176 K HN 0.559 nan 8.250 nan 0.000 0.461 177 H N 1.715 120.853 119.070 0.114 0.000 2.815 177 H HA 0.152 4.707 4.556 -0.001 0.000 0.350 177 H C -1.161 174.337 175.328 0.284 0.000 1.080 177 H CA 0.405 56.553 56.048 0.166 0.000 1.433 177 H CB 0.462 30.284 29.762 0.100 0.000 1.432 177 H HN 0.593 nan 8.280 nan 0.000 0.592 178 W N 4.390 125.396 121.300 -0.491 0.000 3.259 178 W HA 0.463 5.122 4.660 -0.001 0.000 0.331 178 W C -1.632 174.751 176.519 -0.227 0.000 1.144 178 W CA -0.484 56.637 57.345 -0.373 0.000 1.227 178 W CB 1.790 31.223 29.460 -0.045 0.000 1.371 178 W HN 0.750 nan 8.180 nan 0.000 0.491 179 S N 2.811 117.930 115.700 -0.967 0.000 2.550 179 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 179 S C 0.081 174.054 174.600 -1.046 0.000 1.145 179 S CA -0.073 57.726 58.200 -0.667 0.000 0.852 179 S CB 1.780 64.886 63.200 -0.156 0.000 1.119 179 S HN 0.509 nan 8.310 nan 0.000 0.465 180 S N 2.107 117.470 115.700 -0.561 0.000 2.555 180 S HA 0.138 4.607 4.470 -0.001 0.000 0.230 180 S C 1.567 176.062 174.600 -0.176 0.000 0.978 180 S CA 1.162 59.177 58.200 -0.310 0.000 0.934 180 S CB -0.669 62.551 63.200 0.033 0.000 0.766 180 S HN 0.792 nan 8.310 nan 0.000 0.533 181 A N 1.707 124.432 122.820 -0.158 0.000 1.822 181 A HA 0.187 4.507 4.320 -0.001 0.000 0.214 181 A C 0.842 178.370 177.584 -0.094 0.000 1.245 181 A CA 1.252 53.240 52.037 -0.082 0.000 0.608 181 A CB -1.305 17.672 19.000 -0.037 0.000 0.896 181 A HN 0.838 nan 8.150 nan 0.000 0.457 182 D N 0.000 120.340 120.400 -0.100 0.000 6.856 182 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 182 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 182 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683