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 1iea_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKTWEF 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 0.000 176.129 176.117 0.020 0.000 1.063 1 I CA 0.000 61.313 61.300 0.021 0.000 1.566 1 I CB 0.000 38.019 38.000 0.031 0.000 1.214 2 K N 1.883 122.295 120.400 0.020 0.000 2.695 2 K HA 0.327 4.646 4.320 -0.000 0.000 0.255 2 K C -1.652 174.953 176.600 0.008 0.000 1.016 2 K CA -0.293 55.999 56.287 0.009 0.000 0.928 2 K CB 1.219 33.714 32.500 -0.008 0.000 1.235 2 K HN 0.343 nan 8.250 nan 0.000 0.467 3 E N 3.216 123.438 120.200 0.037 0.000 2.070 3 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 3 E C -0.898 175.667 176.600 -0.059 0.000 0.926 3 E CA -0.356 56.085 56.400 0.068 0.000 0.760 3 E CB 1.273 31.121 29.700 0.247 0.000 1.133 3 E HN 0.507 nan 8.360 nan 0.000 0.420 4 E N 3.047 123.053 120.200 -0.322 0.000 2.167 4 E HA 0.268 4.618 4.350 -0.000 0.000 0.284 4 E C -0.250 175.905 176.600 -0.741 0.000 1.016 4 E CA -0.165 56.026 56.400 -0.347 0.000 0.817 4 E CB 0.960 30.517 29.700 -0.238 0.000 1.080 4 E HN 0.368 nan 8.360 nan 0.000 0.397 5 H N 0.882 119.887 119.070 -0.109 0.000 3.008 5 H HA 0.419 4.974 4.556 -0.001 0.000 0.354 5 H C -0.834 174.362 175.328 -0.220 0.000 1.252 5 H CA -0.807 55.094 56.048 -0.245 0.000 1.117 5 H CB 2.396 31.988 29.762 -0.283 0.000 1.857 5 H HN 0.332 nan 8.280 nan 0.000 0.547 6 T N 2.308 116.746 114.554 -0.193 0.000 2.937 6 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 6 T C 0.086 174.696 174.700 -0.149 0.000 0.991 6 T CA -0.526 61.492 62.100 -0.135 0.000 0.990 6 T CB 0.976 69.769 68.868 -0.125 0.000 0.991 6 T HN 0.285 nan 8.240 nan 0.000 0.440 7 I N 3.787 124.326 120.570 -0.053 0.000 2.378 7 I HA 0.543 4.712 4.170 -0.000 0.000 0.291 7 I C -0.585 175.445 176.117 -0.145 0.000 0.992 7 I CA -0.811 60.491 61.300 0.004 0.000 1.154 7 I CB 1.532 39.625 38.000 0.155 0.000 1.315 7 I HN 0.462 nan 8.210 nan 0.000 0.448 8 I N 5.716 126.137 120.570 -0.247 0.000 2.466 8 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 8 I C -0.385 175.333 176.117 -0.665 0.000 1.026 8 I CA -0.580 60.505 61.300 -0.358 0.000 1.078 8 I CB 2.028 39.896 38.000 -0.221 0.000 1.249 8 I HN 0.563 nan 8.210 nan 0.000 0.429 9 Q N 5.865 125.211 119.800 -0.757 0.000 2.360 9 Q HA 0.651 4.991 4.340 -0.000 0.000 0.254 9 Q C -1.123 174.548 176.000 -0.549 0.000 0.975 9 Q CA -0.583 54.656 55.803 -0.942 0.000 0.912 9 Q CB 1.400 29.649 28.738 -0.815 0.000 1.212 9 Q HN 0.779 nan 8.270 nan 0.000 0.452 10 A N 4.804 127.323 122.820 -0.501 0.000 2.318 10 A HA 0.613 4.933 4.320 -0.000 0.000 0.324 10 A C -1.082 176.332 177.584 -0.284 0.000 1.170 10 A CA -0.591 51.287 52.037 -0.265 0.000 0.810 10 A CB 0.840 19.772 19.000 -0.113 0.000 1.198 10 A HN 0.868 nan 8.150 nan 0.000 0.484 11 E N 0.958 121.091 120.200 -0.112 0.000 2.366 11 E HA 0.766 5.115 4.350 -0.000 0.000 0.278 11 E C -1.208 175.486 176.600 0.156 0.000 0.923 11 E CA -0.731 55.639 56.400 -0.049 0.000 0.761 11 E CB 1.870 31.574 29.700 0.006 0.000 1.231 11 E HN 0.898 nan 8.360 nan 0.000 0.443 12 F N -0.350 119.685 119.950 0.142 0.000 2.686 12 F HA 0.697 5.224 4.527 -0.001 0.000 0.311 12 F C -2.205 173.698 175.800 0.173 0.000 1.128 12 F CA -1.395 56.689 58.000 0.140 0.000 0.946 12 F CB 1.253 40.315 39.000 0.103 0.000 1.336 12 F HN 0.537 nan 8.300 nan 0.000 0.457 13 Y N 2.483 123.057 120.300 0.457 0.000 2.406 13 Y HA 0.755 5.304 4.550 -0.001 0.000 0.340 13 Y C -1.993 174.078 175.900 0.285 0.000 0.975 13 Y CA -1.352 56.935 58.100 0.312 0.000 1.056 13 Y CB 1.906 40.464 38.460 0.163 0.000 1.210 13 Y HN 0.943 nan 8.280 nan 0.000 0.448 14 L N 6.365 127.304 121.223 -0.473 0.000 2.362 14 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 14 L C -1.971 174.686 176.870 -0.356 0.000 1.002 14 L CA -0.553 54.103 54.840 -0.305 0.000 0.818 14 L CB 1.691 43.612 42.059 -0.231 0.000 1.298 14 L HN 0.720 nan 8.230 nan 0.000 0.420 15 L N 5.184 126.315 121.223 -0.154 0.000 2.354 15 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 15 L C -1.487 175.327 176.870 -0.093 0.000 1.008 15 L CA -1.351 53.442 54.840 -0.079 0.000 0.819 15 L CB 2.473 44.538 42.059 0.010 0.000 1.339 15 L HN 0.547 nan 8.230 nan 0.000 0.420 16 P HA -0.025 nan 4.420 nan 0.000 0.236 16 P C 0.311 177.593 177.300 -0.030 0.000 1.177 16 P CA 0.584 63.655 63.100 -0.050 0.000 0.773 16 P CB 0.238 31.897 31.700 -0.069 0.000 0.878 17 D N 1.539 121.913 120.400 -0.043 0.000 2.190 17 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 17 D C 0.435 176.719 176.300 -0.028 0.000 0.992 17 D CA 0.978 54.969 54.000 -0.015 0.000 0.854 17 D CB -0.537 40.259 40.800 -0.007 0.000 0.936 17 D HN 0.181 nan 8.370 nan 0.000 0.462 18 K N -0.420 119.920 120.400 -0.100 0.000 3.162 18 K HA -0.209 4.111 4.320 -0.000 0.000 0.268 18 K C -0.676 175.845 176.600 -0.132 0.000 1.062 18 K CA 0.263 56.495 56.287 -0.092 0.000 0.769 18 K CB -1.235 31.324 32.500 0.099 0.000 1.274 18 K HN 0.282 nan 8.250 nan 0.000 0.478 19 R N -0.064 120.281 120.500 -0.259 0.000 2.604 19 R HA 0.622 4.962 4.340 -0.000 0.000 0.287 19 R C 0.506 176.710 176.300 -0.160 0.000 0.970 19 R CA -0.414 55.634 56.100 -0.087 0.000 0.946 19 R CB 1.860 32.179 30.300 0.031 0.000 1.127 19 R HN 0.225 nan 8.270 nan 0.000 0.473 20 G N 0.313 109.109 108.800 -0.007 0.000 2.605 20 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 20 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 20 G C -1.498 173.245 174.900 -0.262 0.000 1.304 20 G CA -0.306 44.790 45.100 -0.006 0.000 0.941 20 G HN 0.519 nan 8.290 nan 0.000 0.475 21 E N -0.538 119.353 120.200 -0.515 0.000 2.354 21 E HA 0.487 4.837 4.350 -0.000 0.000 0.283 21 E C -2.322 174.164 176.600 -0.191 0.000 0.938 21 E CA -0.713 55.401 56.400 -0.476 0.000 0.777 21 E CB 2.408 31.544 29.700 -0.941 0.000 1.222 21 E HN 0.312 nan 8.360 nan 0.000 0.423 22 F N 5.569 125.446 119.950 -0.121 0.000 2.562 22 F HA 0.574 5.101 4.527 -0.001 0.000 0.319 22 F C -1.371 174.410 175.800 -0.031 0.000 1.154 22 F CA -0.485 57.495 58.000 -0.034 0.000 0.931 22 F CB 1.322 40.360 39.000 0.063 0.000 1.198 22 F HN 0.546 nan 8.300 nan 0.000 0.444 23 M N 4.635 124.069 119.600 -0.277 0.000 2.622 23 M HA 0.666 5.145 4.480 -0.000 0.000 0.276 23 M C -2.343 173.688 176.300 -0.448 0.000 1.265 23 M CA -0.663 54.481 55.300 -0.259 0.000 0.850 23 M CB 1.852 34.405 32.600 -0.078 0.000 1.720 23 M HN 0.302 nan 8.290 nan 0.000 0.465 24 F N 0.777 120.225 119.950 -0.837 0.000 2.508 24 F HA 0.704 5.230 4.527 -0.001 0.000 0.325 24 F C -0.582 175.043 175.800 -0.291 0.000 1.090 24 F CA -0.350 57.275 58.000 -0.625 0.000 0.945 24 F CB 1.558 40.087 39.000 -0.786 0.000 1.156 24 F HN 0.760 nan 8.300 nan 0.000 0.463 25 D N 2.913 123.281 120.400 -0.053 0.000 2.646 25 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 25 D C -1.870 174.517 176.300 0.145 0.000 1.099 25 D CA -0.250 53.778 54.000 0.046 0.000 0.849 25 D CB 1.964 42.749 40.800 -0.026 0.000 1.448 25 D HN 0.363 nan 8.370 nan 0.000 0.489 26 F N 3.118 123.094 119.950 0.044 0.000 2.539 26 F HA 0.211 4.738 4.527 -0.001 0.000 0.328 26 F C -0.243 175.597 175.800 0.066 0.000 1.148 26 F CA -0.628 57.403 58.000 0.051 0.000 0.940 26 F CB 0.843 39.864 39.000 0.035 0.000 1.194 26 F HN 0.262 nan 8.300 nan 0.000 0.438 27 D N 4.505 124.692 120.400 -0.354 0.000 2.737 27 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 27 D C 1.216 177.505 176.300 -0.019 0.000 1.155 27 D CA 1.927 55.791 54.000 -0.226 0.000 0.667 27 D CB -1.142 39.489 40.800 -0.282 0.000 1.060 27 D HN 1.264 nan 8.370 nan 0.000 0.427 28 G N -1.040 107.772 108.800 0.020 0.000 2.175 28 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 28 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 28 G C -0.244 174.740 174.900 0.140 0.000 0.982 28 G CA 0.240 45.384 45.100 0.074 0.000 0.641 28 G HN 0.451 nan 8.290 nan 0.000 0.527 29 D N 0.225 120.728 120.400 0.171 0.000 2.457 29 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 29 D C -0.180 176.252 176.300 0.220 0.000 1.041 29 D CA -0.504 53.619 54.000 0.205 0.000 0.861 29 D CB 1.670 42.603 40.800 0.221 0.000 1.394 29 D HN 0.358 nan 8.370 nan 0.000 0.473 30 E N 1.745 122.076 120.200 0.219 0.000 2.290 30 E HA 0.111 4.461 4.350 -0.000 0.000 0.277 30 E C 0.598 177.367 176.600 0.281 0.000 1.035 30 E CA -0.249 56.275 56.400 0.207 0.000 0.873 30 E CB 0.722 30.548 29.700 0.210 0.000 1.029 30 E HN 0.403 nan 8.360 nan 0.000 0.419 31 I N 4.681 125.394 120.570 0.239 0.000 2.296 31 I HA 0.046 4.216 4.170 -0.000 0.000 0.242 31 I C 0.500 176.916 176.117 0.497 0.000 1.087 31 I CA 0.542 62.046 61.300 0.340 0.000 1.393 31 I CB -0.042 38.147 38.000 0.315 0.000 1.093 31 I HN 0.468 nan 8.210 nan 0.000 0.421 32 F N -0.147 119.851 119.950 0.081 0.000 2.741 32 F HA 0.518 5.045 4.527 -0.001 0.000 0.311 32 F C -0.888 174.896 175.800 -0.027 0.000 1.149 32 F CA -1.206 56.711 58.000 -0.138 0.000 0.930 32 F CB 0.875 39.461 39.000 -0.692 0.000 1.312 32 F HN -0.012 nan 8.300 nan 0.000 0.450 33 H N -0.426 118.693 119.070 0.081 0.000 2.980 33 H HA 0.799 5.354 4.556 -0.001 0.000 0.367 33 H C -2.094 173.349 175.328 0.192 0.000 1.206 33 H CA -1.198 54.895 56.048 0.075 0.000 1.126 33 H CB 1.669 31.465 29.762 0.056 0.000 1.838 33 H HN 0.701 nan 8.280 nan 0.000 0.552 34 V N 1.954 122.093 119.914 0.374 0.000 2.427 34 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 34 V C 0.325 176.602 176.094 0.305 0.000 1.034 34 V CA -0.520 61.936 62.300 0.259 0.000 0.893 34 V CB 1.285 33.253 31.823 0.242 0.000 0.982 34 V HN 0.772 nan 8.190 nan 0.000 0.452 35 D N 4.569 125.092 120.400 0.204 0.000 2.344 35 D HA 0.094 4.733 4.640 -0.000 0.000 0.253 35 D C 1.105 177.488 176.300 0.139 0.000 1.255 35 D CA -0.248 53.873 54.000 0.202 0.000 0.894 35 D CB 0.933 41.819 40.800 0.142 0.000 1.067 35 D HN 0.290 nan 8.370 nan 0.000 0.492 36 I N 3.437 124.089 120.570 0.137 0.000 2.179 36 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 36 I C 2.030 178.198 176.117 0.085 0.000 1.088 36 I CA 1.015 62.378 61.300 0.105 0.000 1.357 36 I CB -0.744 37.322 38.000 0.110 0.000 1.051 36 I HN 0.473 nan 8.210 nan 0.000 0.409 37 E N 1.261 121.514 120.200 0.088 0.000 2.077 37 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 37 E C 1.974 178.611 176.600 0.060 0.000 0.989 37 E CA 1.142 57.586 56.400 0.073 0.000 0.800 37 E CB -0.268 29.477 29.700 0.075 0.000 0.746 37 E HN 0.516 nan 8.360 nan 0.000 0.452 38 K N 0.658 121.096 120.400 0.064 0.000 2.404 38 K HA 0.084 4.403 4.320 -0.000 0.000 0.194 38 K C 0.372 176.995 176.600 0.039 0.000 1.023 38 K CA 0.161 56.478 56.287 0.050 0.000 1.094 38 K CB 0.303 32.835 32.500 0.054 0.000 0.841 38 K HN -0.072 nan 8.250 nan 0.000 0.523 39 S N 2.262 117.988 115.700 0.043 0.000 3.447 39 S HA -0.187 4.282 4.470 -0.000 0.000 0.371 39 S C -0.727 173.881 174.600 0.014 0.000 0.951 39 S CA 0.920 59.135 58.200 0.025 0.000 1.269 39 S CB -1.288 61.914 63.200 0.004 0.000 0.919 39 S HN 0.539 nan 8.310 nan 0.000 0.516 40 E N 0.046 120.263 120.200 0.029 0.000 2.356 40 E HA 0.570 4.920 4.350 -0.000 0.000 0.275 40 E C -0.768 175.832 176.600 0.001 0.000 0.904 40 E CA -1.213 55.194 56.400 0.012 0.000 0.757 40 E CB 1.103 30.814 29.700 0.018 0.000 1.232 40 E HN 0.124 nan 8.360 nan 0.000 0.442 41 T N 2.707 117.239 114.554 -0.037 0.000 2.814 41 T HA 0.248 4.597 4.350 -0.000 0.000 0.297 41 T C 0.005 174.539 174.700 -0.277 0.000 0.956 41 T CA -0.282 61.718 62.100 -0.165 0.000 1.123 41 T CB 0.050 68.746 68.868 -0.287 0.000 0.902 41 T HN 0.318 nan 8.240 nan 0.000 0.528 42 I N 3.753 124.101 120.570 -0.371 0.000 2.359 42 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 42 I C -0.318 175.622 176.117 -0.296 0.000 1.018 42 I CA -1.253 59.844 61.300 -0.339 0.000 1.173 42 I CB 0.530 38.205 38.000 -0.542 0.000 1.326 42 I HN 0.703 nan 8.210 nan 0.000 0.462 43 W N 5.179 126.523 121.300 0.073 0.000 2.190 43 W HA 0.224 4.884 4.660 -0.000 0.000 0.330 43 W C 1.768 178.386 176.519 0.166 0.000 1.299 43 W CA -0.398 57.069 57.345 0.203 0.000 1.215 43 W CB 0.517 30.096 29.460 0.198 0.000 1.147 43 W HN 0.471 nan 8.180 nan 0.000 0.563 44 R N 1.727 122.519 120.500 0.488 0.000 2.096 44 R HA 0.056 4.395 4.340 -0.000 0.000 0.235 44 R C -0.092 176.254 176.300 0.077 0.000 1.127 44 R CA 1.484 57.760 56.100 0.294 0.000 0.968 44 R CB -0.447 30.081 30.300 0.381 0.000 0.861 44 R HN 0.529 nan 8.270 nan 0.000 0.440 45 L N 0.578 121.711 121.223 -0.150 0.000 2.385 45 L HA 0.314 4.653 4.340 -0.000 0.000 0.273 45 L C 0.977 177.642 176.870 -0.341 0.000 0.990 45 L CA -0.569 53.972 54.840 -0.499 0.000 0.821 45 L CB 2.009 43.391 42.059 -1.128 0.000 1.279 45 L HN 0.196 nan 8.230 nan 0.000 0.412 46 E N 2.553 122.653 120.200 -0.167 0.000 2.130 46 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 46 E C 1.458 177.978 176.600 -0.133 0.000 0.998 46 E CA 2.088 58.438 56.400 -0.084 0.000 0.806 46 E CB 0.258 29.917 29.700 -0.068 0.000 0.738 46 E HN 0.796 nan 8.360 nan 0.000 0.459 47 E N -0.393 119.704 120.200 -0.171 0.000 2.209 47 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 47 E C 1.666 178.367 176.600 0.168 0.000 0.993 47 E CA 0.925 57.301 56.400 -0.040 0.000 0.819 47 E CB -0.426 29.263 29.700 -0.018 0.000 0.745 47 E HN 0.299 nan 8.360 nan 0.000 0.477 48 F N 1.882 121.820 119.950 -0.019 0.000 2.186 48 F HA 0.088 4.614 4.527 -0.001 0.000 0.299 48 F C 2.717 178.120 175.800 -0.663 0.000 1.090 48 F CA 0.297 58.220 58.000 -0.128 0.000 1.307 48 F CB -1.171 37.818 39.000 -0.019 0.000 1.019 48 F HN 0.113 nan 8.300 nan 0.000 0.489 49 A N 0.857 123.221 122.820 -0.761 0.000 1.986 49 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 49 A C 2.160 179.349 177.584 -0.659 0.000 1.171 49 A CA 2.036 53.368 52.037 -1.175 0.000 0.640 49 A CB -0.925 17.686 19.000 -0.649 0.000 0.811 49 A HN 0.546 nan 8.150 nan 0.000 0.451 50 K N -1.961 118.144 120.400 -0.491 0.000 2.487 50 K HA 0.156 4.476 4.320 -0.000 0.000 0.192 50 K C 0.491 176.702 176.600 -0.649 0.000 1.027 50 K CA 0.650 56.603 56.287 -0.557 0.000 1.054 50 K CB -0.179 31.944 32.500 -0.629 0.000 0.824 50 K HN 0.424 nan 8.250 nan 0.000 0.510 51 F N 0.975 120.758 119.950 -0.278 0.000 2.724 51 F HA 0.409 4.936 4.527 -0.001 0.000 0.306 51 F C 0.759 176.444 175.800 -0.192 0.000 1.100 51 F CA -0.454 57.426 58.000 -0.200 0.000 1.255 51 F CB 1.004 39.900 39.000 -0.174 0.000 1.072 51 F HN 0.102 nan 8.300 nan 0.000 0.589 52 A N -0.342 122.413 122.820 -0.109 0.000 2.586 52 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 52 A C -0.776 176.812 177.584 0.007 0.000 1.086 52 A CA -0.214 51.804 52.037 -0.031 0.000 0.665 52 A CB 0.832 19.861 19.000 0.049 0.000 1.279 52 A HN 0.039 nan 8.150 nan 0.000 0.423 53 S N -0.554 115.234 115.700 0.147 0.000 2.661 53 S HA 0.912 5.381 4.470 -0.000 0.000 0.285 53 S C -1.079 173.633 174.600 0.187 0.000 1.138 53 S CA -0.590 57.752 58.200 0.237 0.000 0.855 53 S CB 1.766 65.016 63.200 0.083 0.000 1.136 53 S HN 2.040 nan 8.310 nan 0.000 0.484 54 F N 0.394 120.287 119.950 -0.095 0.000 2.623 54 F HA 0.423 4.950 4.527 -0.001 0.000 0.323 54 F C -0.850 174.833 175.800 -0.195 0.000 1.158 54 F CA -0.455 57.394 58.000 -0.253 0.000 1.030 54 F CB 1.573 40.190 39.000 -0.638 0.000 1.280 54 F HN 0.815 nan 8.300 nan 0.000 0.474 55 E N 4.879 124.405 120.200 -1.124 0.000 2.081 55 E HA 0.284 4.633 4.350 -0.000 0.000 0.270 55 E C 0.911 176.837 176.600 -1.122 0.000 1.180 55 E CA 0.425 56.311 56.400 -0.858 0.000 0.926 55 E CB 1.167 30.533 29.700 -0.557 0.000 1.035 55 E HN 0.851 nan 8.360 nan 0.000 0.418 56 A N 4.677 127.154 122.820 -0.572 0.000 2.032 56 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 56 A C 1.879 179.337 177.584 -0.210 0.000 1.165 56 A CA 1.155 53.051 52.037 -0.234 0.000 0.645 56 A CB -0.089 18.872 19.000 -0.065 0.000 0.807 56 A HN 0.595 nan 8.150 nan 0.000 0.453 57 Q N -0.758 118.901 119.800 -0.235 0.000 2.226 57 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 57 Q C 2.148 178.056 176.000 -0.153 0.000 0.975 57 Q CA 1.421 57.132 55.803 -0.153 0.000 0.866 57 Q CB -0.680 27.980 28.738 -0.129 0.000 0.915 57 Q HN 0.699 nan 8.270 nan 0.000 0.440 58 G N 0.342 109.003 108.800 -0.233 0.000 2.448 58 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 58 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 58 G C 1.505 176.328 174.900 -0.128 0.000 1.135 58 G CA 0.853 45.868 45.100 -0.142 0.000 0.784 58 G HN 0.428 nan 8.290 nan 0.000 0.543 59 A N 0.681 123.354 122.820 -0.246 0.000 1.897 59 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 59 A C 2.378 179.878 177.584 -0.141 0.000 1.181 59 A CA 0.865 52.574 52.037 -0.547 0.000 0.620 59 A CB -0.329 18.279 19.000 -0.654 0.000 0.821 59 A HN 0.312 nan 8.150 nan 0.000 0.443 60 L N -0.650 120.528 121.223 -0.074 0.000 2.046 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 60 L C 3.132 180.004 176.870 0.002 0.000 1.077 60 L CA 1.208 56.042 54.840 -0.009 0.000 0.747 60 L CB -0.874 41.177 42.059 -0.013 0.000 0.896 60 L HN 0.460 nan 8.230 nan 0.000 0.432 61 A N 0.780 123.593 122.820 -0.013 0.000 1.873 61 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 61 A C 2.019 179.625 177.584 0.037 0.000 1.193 61 A CA 2.356 54.396 52.037 0.005 0.000 0.629 61 A CB -0.736 18.264 19.000 0.000 0.000 0.826 61 A HN 0.431 nan 8.150 nan 0.000 0.447 62 N N 0.137 118.881 118.700 0.073 0.000 2.104 62 N HA -0.118 4.621 4.740 -0.000 0.000 0.190 62 N C 1.466 177.057 175.510 0.135 0.000 1.024 62 N CA 1.505 54.640 53.050 0.143 0.000 0.853 62 N CB -0.355 38.298 38.487 0.276 0.000 1.008 62 N HN 0.419 nan 8.380 nan 0.000 0.424 63 I N 0.845 121.493 120.570 0.129 0.000 2.286 63 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 63 I C 2.143 178.262 176.117 0.004 0.000 1.115 63 I CA 0.715 62.088 61.300 0.120 0.000 1.392 63 I CB -1.489 36.599 38.000 0.147 0.000 1.065 63 I HN 0.057 nan 8.210 nan 0.000 0.418 64 A N 0.559 123.370 122.820 -0.015 0.000 1.940 64 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 64 A C 2.549 180.092 177.584 -0.069 0.000 1.176 64 A CA 1.723 53.718 52.037 -0.070 0.000 0.631 64 A CB -0.849 18.130 19.000 -0.035 0.000 0.814 64 A HN 0.262 nan 8.150 nan 0.000 0.446 65 V N 0.409 120.317 119.914 -0.010 0.000 2.453 65 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 65 V C 2.047 178.146 176.094 0.008 0.000 1.048 65 V CA 2.088 64.392 62.300 0.007 0.000 1.049 65 V CB -0.687 31.161 31.823 0.042 0.000 0.672 65 V HN 0.498 nan 8.190 nan 0.000 0.457 66 D N -0.085 120.336 120.400 0.035 0.000 2.178 66 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 66 D C 2.134 178.441 176.300 0.012 0.000 0.980 66 D CA 1.142 55.192 54.000 0.084 0.000 0.842 66 D CB -0.095 40.821 40.800 0.194 0.000 0.948 66 D HN 0.388 nan 8.370 nan 0.000 0.472 67 K N 0.628 120.892 120.400 -0.226 0.000 2.026 67 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 67 K C 2.044 178.536 176.600 -0.180 0.000 1.048 67 K CA 1.269 57.245 56.287 -0.519 0.000 0.929 67 K CB 0.005 32.052 32.500 -0.754 0.000 0.713 67 K HN 0.009 nan 8.250 nan 0.000 0.439 68 A N 1.540 124.294 122.820 -0.111 0.000 1.873 68 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 68 A C 1.753 179.333 177.584 -0.007 0.000 1.186 68 A CA 1.776 53.784 52.037 -0.047 0.000 0.616 68 A CB -0.658 18.322 19.000 -0.034 0.000 0.823 68 A HN 0.360 nan 8.150 nan 0.000 0.442 69 N N -0.134 118.572 118.700 0.010 0.000 2.223 69 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 69 N C 1.480 177.019 175.510 0.049 0.000 1.016 69 N CA 1.271 54.341 53.050 0.033 0.000 0.863 69 N CB -0.574 37.941 38.487 0.046 0.000 0.983 69 N HN 0.419 nan 8.380 nan 0.000 0.429 70 L N 1.545 122.811 121.223 0.072 0.000 2.017 70 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 70 L C 1.377 178.288 176.870 0.068 0.000 1.073 70 L CA 1.862 56.762 54.840 0.100 0.000 0.745 70 L CB -0.739 41.435 42.059 0.192 0.000 0.894 70 L HN 0.010 nan 8.230 nan 0.000 0.432 71 D N -0.783 119.648 120.400 0.052 0.000 2.117 71 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 71 D C 2.344 178.659 176.300 0.025 0.000 0.987 71 D CA 1.662 55.683 54.000 0.035 0.000 0.829 71 D CB -0.258 40.556 40.800 0.024 0.000 0.961 71 D HN 0.283 nan 8.370 nan 0.000 0.460 72 V N 1.266 121.194 119.914 0.022 0.000 2.332 72 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 72 V C 2.477 178.582 176.094 0.018 0.000 1.055 72 V CA 1.275 63.586 62.300 0.018 0.000 1.038 72 V CB -0.328 31.505 31.823 0.017 0.000 0.651 72 V HN 0.210 nan 8.190 nan 0.000 0.450 73 M N -0.472 119.143 119.600 0.025 0.000 2.132 73 M HA -0.123 4.356 4.480 -0.000 0.000 0.263 73 M C 2.126 178.436 176.300 0.016 0.000 1.065 73 M CA 1.617 56.930 55.300 0.022 0.000 1.122 73 M CB -1.132 31.487 32.600 0.031 0.000 1.365 73 M HN 0.331 nan 8.290 nan 0.000 0.411 74 K N -0.202 120.210 120.400 0.020 0.000 2.097 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 74 K C 2.018 178.621 176.600 0.006 0.000 1.050 74 K CA 0.897 57.191 56.287 0.012 0.000 0.938 74 K CB -0.055 32.455 32.500 0.016 0.000 0.718 74 K HN 0.388 nan 8.250 nan 0.000 0.442 75 E N 0.754 120.959 120.200 0.008 0.000 2.031 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 75 E C 2.161 178.762 176.600 0.002 0.000 0.994 75 E CA 0.999 57.401 56.400 0.004 0.000 0.800 75 E CB -0.036 29.668 29.700 0.006 0.000 0.752 75 E HN 0.190 nan 8.360 nan 0.000 0.447 76 R N 0.757 121.259 120.500 0.003 0.000 2.159 76 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 76 R C 2.096 178.394 176.300 -0.002 0.000 1.131 76 R CA 1.709 57.810 56.100 0.001 0.000 0.982 76 R CB -0.043 30.259 30.300 0.003 0.000 0.868 76 R HN 0.091 nan 8.270 nan 0.000 0.453 77 S N -0.837 114.861 115.700 -0.003 0.000 2.556 77 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 77 S C 0.381 174.975 174.600 -0.009 0.000 0.970 77 S CA 0.212 58.407 58.200 -0.007 0.000 0.912 77 S CB 0.139 63.334 63.200 -0.009 0.000 0.790 77 S HN 0.527 nan 8.310 nan 0.000 0.504 78 N N 2.930 121.626 118.700 -0.007 0.000 2.747 78 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 78 N C -0.711 174.792 175.510 -0.012 0.000 1.107 78 N CA 0.939 53.983 53.050 -0.009 0.000 0.707 78 N CB -2.314 36.167 38.487 -0.010 0.000 1.054 78 N HN 0.621 nan 8.380 nan 0.000 0.555 79 N N -2.014 116.680 118.700 -0.011 0.000 2.740 79 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 79 N C -1.113 174.384 175.510 -0.022 0.000 1.062 79 N CA 1.478 54.519 53.050 -0.015 0.000 0.704 79 N CB -1.629 36.848 38.487 -0.016 0.000 0.968 79 N HN 0.422 nan 8.380 nan 0.000 0.547 80 T N 1.998 116.540 114.554 -0.021 0.000 2.729 80 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 80 T C -0.768 173.914 174.700 -0.029 0.000 0.928 80 T CA -0.754 61.331 62.100 -0.025 0.000 1.045 80 T CB 1.899 70.754 68.868 -0.022 0.000 0.902 80 T HN 0.185 nan 8.240 nan 0.000 0.500 81 P HA 0.547 nan 4.420 nan 0.000 0.318 81 P C -0.606 176.671 177.300 -0.037 0.000 1.309 81 P CA -0.327 62.747 63.100 -0.044 0.000 0.736 81 P CB 0.948 32.612 31.700 -0.060 0.000 1.440 82 D N -3.148 117.229 120.400 -0.038 0.000 2.759 82 D HA 0.539 5.179 4.640 -0.000 0.000 0.321 82 D C -1.101 175.186 176.300 -0.020 0.000 1.267 82 D CA -0.558 53.427 54.000 -0.026 0.000 0.933 82 D CB 1.826 42.613 40.800 -0.021 0.000 1.431 82 D HN 0.427 nan 8.370 nan 0.000 0.504 83 A N 0.439 123.257 122.820 -0.002 0.000 2.313 83 A HA 0.443 4.763 4.320 -0.000 0.000 0.261 83 A C -0.012 177.596 177.584 0.039 0.000 1.090 83 A CA -0.297 51.748 52.037 0.013 0.000 0.807 83 A CB 0.197 19.212 19.000 0.024 0.000 1.055 83 A HN 0.441 nan 8.150 nan 0.000 0.492 84 N N 0.520 119.254 118.700 0.056 0.000 2.426 84 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 84 N C -1.064 174.565 175.510 0.197 0.000 1.002 84 N CA -0.150 52.970 53.050 0.117 0.000 0.942 84 N CB 1.622 40.146 38.487 0.063 0.000 1.112 84 N HN 0.304 nan 8.380 nan 0.000 0.499 85 V N 2.150 122.217 119.914 0.256 0.000 2.408 85 V HA 0.267 4.387 4.120 -0.000 0.000 0.267 85 V C 0.816 177.052 176.094 0.237 0.000 1.047 85 V CA -0.862 61.559 62.300 0.202 0.000 0.937 85 V CB 0.599 32.505 31.823 0.137 0.000 0.999 85 V HN 0.662 nan 8.190 nan 0.000 0.472 86 A N 9.180 132.100 122.820 0.168 0.000 2.407 86 A HA 0.611 4.931 4.320 -0.000 0.000 0.248 86 A C -1.932 175.627 177.584 -0.040 0.000 1.082 86 A CA -1.005 51.084 52.037 0.086 0.000 0.785 86 A CB 0.068 19.115 19.000 0.079 0.000 1.020 86 A HN 0.673 nan 8.150 nan 0.000 0.489 87 P HA 0.318 nan 4.420 nan 0.000 0.282 87 P C -0.710 176.497 177.300 -0.156 0.000 1.259 87 P CA -0.388 62.615 63.100 -0.161 0.000 0.826 87 P CB 1.171 32.591 31.700 -0.467 0.000 1.064 88 E N 0.043 120.157 120.200 -0.143 0.000 2.242 88 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 88 E C -0.803 175.681 176.600 -0.194 0.000 1.002 88 E CA -0.958 55.363 56.400 -0.131 0.000 0.841 88 E CB 1.452 31.095 29.700 -0.095 0.000 1.109 88 E HN 0.180 nan 8.360 nan 0.000 0.394 89 V N 2.130 121.959 119.914 -0.142 0.000 2.577 89 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 89 V C -0.536 175.534 176.094 -0.040 0.000 1.042 89 V CA -0.735 61.477 62.300 -0.148 0.000 0.872 89 V CB 2.080 33.796 31.823 -0.178 0.000 0.998 89 V HN 0.680 nan 8.190 nan 0.000 0.423 90 T N 3.733 118.303 114.554 0.027 0.000 2.841 90 T HA 0.586 4.935 4.350 -0.000 0.000 0.285 90 T C -0.549 174.238 174.700 0.146 0.000 0.991 90 T CA -0.474 61.700 62.100 0.123 0.000 0.966 90 T CB 1.798 70.796 68.868 0.217 0.000 0.962 90 T HN 0.341 nan 8.240 nan 0.000 0.438 91 V N 5.737 125.753 119.914 0.170 0.000 2.370 91 V HA 0.697 4.817 4.120 -0.000 0.000 0.283 91 V C -0.054 176.204 176.094 0.273 0.000 1.023 91 V CA -0.701 61.727 62.300 0.213 0.000 0.857 91 V CB 0.777 32.762 31.823 0.271 0.000 0.985 91 V HN 0.786 nan 8.190 nan 0.000 0.443 92 L N 2.786 124.113 121.223 0.175 0.000 2.403 92 L HA 0.966 5.305 4.340 -0.000 0.000 0.253 92 L C -0.149 176.724 176.870 0.005 0.000 1.045 92 L CA -0.700 54.252 54.840 0.186 0.000 0.845 92 L CB 2.323 44.492 42.059 0.182 0.000 1.447 92 L HN 0.550 nan 8.230 nan 0.000 0.411 93 S N -0.636 115.111 115.700 0.079 0.000 2.651 93 S HA 0.477 4.947 4.470 -0.000 0.000 0.291 93 S C 0.560 175.216 174.600 0.094 0.000 1.141 93 S CA -0.687 57.520 58.200 0.011 0.000 1.027 93 S CB 2.138 65.432 63.200 0.157 0.000 1.043 93 S HN 0.882 nan 8.310 nan 0.000 0.530 94 R N 0.590 121.141 120.500 0.086 0.000 2.090 94 R HA 0.131 4.470 4.340 -0.000 0.000 0.228 94 R C -0.030 176.314 176.300 0.072 0.000 1.110 94 R CA 0.919 57.067 56.100 0.080 0.000 0.973 94 R CB -0.087 30.250 30.300 0.061 0.000 0.869 94 R HN 0.730 nan 8.270 nan 0.000 0.440 95 S N -0.539 115.211 115.700 0.083 0.000 2.661 95 S HA 0.444 4.913 4.470 -0.000 0.000 0.285 95 S C -2.750 171.918 174.600 0.115 0.000 1.138 95 S CA -1.239 57.005 58.200 0.074 0.000 0.855 95 S CB 2.141 65.363 63.200 0.038 0.000 1.136 95 S HN -0.057 nan 8.310 nan 0.000 0.484 96 P HA 0.110 nan 4.420 nan 0.000 0.265 96 P C -1.126 176.274 177.300 0.167 0.000 1.193 96 P CA -0.121 63.063 63.100 0.141 0.000 0.765 96 P CB 0.250 32.012 31.700 0.102 0.000 0.823 97 V N 5.407 125.482 119.914 0.268 0.000 2.405 97 V HA 0.125 4.245 4.120 -0.000 0.000 0.264 97 V C 0.345 176.612 176.094 0.288 0.000 1.048 97 V CA 0.048 62.544 62.300 0.326 0.000 0.966 97 V CB -0.277 31.931 31.823 0.641 0.000 1.015 97 V HN 0.519 nan 8.190 nan 0.000 0.477 98 N N 5.062 123.823 118.700 0.102 0.000 2.392 98 N HA 0.477 5.217 4.740 -0.000 0.000 0.283 98 N C -0.411 175.037 175.510 -0.103 0.000 1.003 98 N CA -0.588 52.484 53.050 0.037 0.000 0.892 98 N CB 2.386 40.881 38.487 0.015 0.000 1.193 98 N HN 0.472 nan 8.380 nan 0.000 0.487 99 L N 0.925 122.036 121.223 -0.185 0.000 2.559 99 L HA 0.030 4.369 4.340 -0.000 0.000 0.282 99 L C 1.684 178.455 176.870 -0.165 0.000 1.232 99 L CA 0.594 55.274 54.840 -0.267 0.000 0.885 99 L CB -0.026 41.873 42.059 -0.267 0.000 1.131 99 L HN 0.898 nan 8.230 nan 0.000 0.498 100 G N 1.756 110.454 108.800 -0.170 0.000 2.245 100 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 100 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 100 G C 0.213 175.033 174.900 -0.133 0.000 0.985 100 G CA 0.086 45.109 45.100 -0.129 0.000 0.625 100 G HN 0.683 nan 8.290 nan 0.000 0.536 101 E N 1.752 121.861 120.200 -0.152 0.000 2.115 101 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 101 E C -2.547 173.922 176.600 -0.219 0.000 0.987 101 E CA -2.119 54.193 56.400 -0.145 0.000 0.797 101 E CB 1.302 30.939 29.700 -0.105 0.000 1.086 101 E HN 0.138 nan 8.360 nan 0.000 0.397 102 P HA -0.117 nan 4.420 nan 0.000 0.263 102 P C -0.542 176.574 177.300 -0.308 0.000 1.175 102 P CA 0.548 63.485 63.100 -0.272 0.000 0.761 102 P CB 0.471 32.066 31.700 -0.175 0.000 0.794 103 N N 2.231 120.638 118.700 -0.488 0.000 3.102 103 N HA 0.560 5.300 4.740 -0.000 0.000 0.299 103 N C -1.418 174.027 175.510 -0.108 0.000 1.482 103 N CA -0.620 52.221 53.050 -0.348 0.000 0.785 103 N CB 1.437 39.646 38.487 -0.463 0.000 1.680 103 N HN 0.118 nan 8.380 nan 0.000 0.594 104 I N 1.616 122.263 120.570 0.129 0.000 2.499 104 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 104 I C -0.473 175.651 176.117 0.010 0.000 1.048 104 I CA -0.557 60.813 61.300 0.116 0.000 1.062 104 I CB 2.246 40.265 38.000 0.032 0.000 1.238 104 I HN 0.265 nan 8.210 nan 0.000 0.426 105 L N 6.864 127.882 121.223 -0.340 0.000 2.290 105 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 105 L C -0.444 176.356 176.870 -0.118 0.000 1.078 105 L CA -0.363 54.111 54.840 -0.611 0.000 0.815 105 L CB 0.986 42.277 42.059 -1.280 0.000 1.162 105 L HN 0.449 nan 8.230 nan 0.000 0.435 106 I N 3.101 123.714 120.570 0.071 0.000 2.378 106 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 106 I C -0.326 175.968 176.117 0.295 0.000 0.992 106 I CA -0.374 61.067 61.300 0.235 0.000 1.154 106 I CB 1.939 40.077 38.000 0.231 0.000 1.315 106 I HN 0.540 nan 8.210 nan 0.000 0.448 107 c N 7.728 126.491 118.600 0.271 0.000 2.250 107 c HA 0.419 4.989 4.570 -0.000 0.000 0.319 107 c C -0.278 173.829 174.090 0.028 0.000 1.124 107 c CA -0.674 55.669 56.329 0.024 0.000 1.527 107 c CB -0.867 41.381 42.510 -0.436 0.000 2.001 107 c HN 0.611 nan 8.230 nan 0.000 0.435 108 F N 7.491 127.372 119.950 -0.115 0.000 2.413 108 F HA 0.618 5.145 4.527 -0.000 0.000 0.359 108 F C -0.110 175.548 175.800 -0.236 0.000 1.122 108 F CA -1.101 56.745 58.000 -0.257 0.000 1.160 108 F CB 0.382 39.269 39.000 -0.188 0.000 1.146 108 F HN 0.473 nan 8.300 nan 0.000 0.514 109 I N 5.888 126.090 120.570 -0.612 0.000 2.339 109 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 109 I C -0.657 175.056 176.117 -0.674 0.000 0.994 109 I CA -0.551 60.419 61.300 -0.550 0.000 1.191 109 I CB 1.419 39.145 38.000 -0.457 0.000 1.343 109 I HN 0.445 nan 8.210 nan 0.000 0.458 110 D N 4.801 124.861 120.400 -0.567 0.000 2.523 110 D HA 0.359 4.998 4.640 -0.000 0.000 0.236 110 D C -0.735 175.512 176.300 -0.089 0.000 1.094 110 D CA -0.691 53.022 54.000 -0.478 0.000 0.942 110 D CB 1.557 41.900 40.800 -0.762 0.000 1.447 110 D HN 0.409 nan 8.370 nan 0.000 0.479 111 K N 0.628 120.947 120.400 -0.136 0.000 3.257 111 K HA -0.194 4.125 4.320 -0.000 0.000 0.270 111 K C -0.778 175.791 176.600 -0.052 0.000 0.984 111 K CA 0.736 56.943 56.287 -0.134 0.000 0.739 111 K CB -1.852 30.588 32.500 -0.101 0.000 1.351 111 K HN 0.363 nan 8.250 nan 0.000 0.463 112 F N -2.630 117.228 119.950 -0.153 0.000 2.620 112 F HA 0.827 5.354 4.527 -0.001 0.000 0.320 112 F C -0.325 175.490 175.800 0.025 0.000 1.069 112 F CA -1.207 56.698 58.000 -0.159 0.000 0.953 112 F CB 2.324 41.064 39.000 -0.434 0.000 1.322 112 F HN -0.128 nan 8.300 nan 0.000 0.479 113 S N 1.737 117.546 115.700 0.182 0.000 2.543 113 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 113 S C -3.149 171.664 174.600 0.355 0.000 1.149 113 S CA -1.145 57.177 58.200 0.204 0.000 0.866 113 S CB 2.022 65.317 63.200 0.158 0.000 1.111 113 S HN 0.679 nan 8.310 nan 0.000 0.457 114 P HA 0.315 nan 4.420 nan 0.000 0.274 114 P C -2.772 174.453 177.300 -0.126 0.000 1.256 114 P CA -1.437 61.654 63.100 -0.015 0.000 0.795 114 P CB -0.412 31.233 31.700 -0.091 0.000 1.038 115 P HA 0.072 nan 4.420 nan 0.000 0.249 115 P C -0.705 175.847 177.300 -1.247 0.000 1.737 115 P CA 0.139 62.395 63.100 -1.407 0.000 1.128 115 P CB -0.450 29.860 31.700 -2.317 0.000 1.942 116 V N 0.809 120.507 119.914 -0.359 0.000 2.882 116 V HA 0.652 4.771 4.120 -0.000 0.000 0.295 116 V C -0.360 175.813 176.094 0.132 0.000 1.273 116 V CA -1.153 61.106 62.300 -0.068 0.000 0.949 116 V CB 1.732 33.538 31.823 -0.028 0.000 1.071 116 V HN 0.190 nan 8.190 nan 0.000 0.432 117 V N 0.255 120.245 119.914 0.125 0.000 3.178 117 V HA 0.771 4.891 4.120 -0.000 0.000 0.302 117 V C -1.261 174.761 176.094 -0.120 0.000 1.262 117 V CA -0.760 61.489 62.300 -0.085 0.000 1.030 117 V CB 2.513 34.175 31.823 -0.269 0.000 1.074 117 V HN 0.857 nan 8.190 nan 0.000 0.438 118 N N 0.721 119.288 118.700 -0.222 0.000 2.407 118 N HA 0.769 5.509 4.740 -0.000 0.000 0.277 118 N C -1.052 174.298 175.510 -0.268 0.000 0.995 118 N CA -0.246 52.684 53.050 -0.200 0.000 0.903 118 N CB 2.081 40.443 38.487 -0.209 0.000 1.218 118 N HN 0.688 nan 8.380 nan 0.000 0.487 119 V N 1.205 120.944 119.914 -0.292 0.000 2.680 119 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 119 V C -0.064 175.862 176.094 -0.279 0.000 1.052 119 V CA -0.481 61.555 62.300 -0.440 0.000 0.908 119 V CB 2.161 33.419 31.823 -0.942 0.000 1.001 119 V HN 0.594 nan 8.190 nan 0.000 0.431 120 T N 2.828 117.211 114.554 -0.285 0.000 3.011 120 T HA 0.354 4.704 4.350 -0.000 0.000 0.303 120 T C -1.045 173.587 174.700 -0.113 0.000 0.997 120 T CA -0.365 61.661 62.100 -0.123 0.000 1.007 120 T CB 0.816 69.650 68.868 -0.058 0.000 1.017 120 T HN 0.582 nan 8.240 nan 0.000 0.443 121 W N 3.461 124.772 121.300 0.020 0.000 2.272 121 W HA 0.624 5.284 4.660 -0.000 0.000 0.318 121 W C -0.337 176.214 176.519 0.053 0.000 1.255 121 W CA -0.798 56.572 57.345 0.043 0.000 1.200 121 W CB 0.693 30.189 29.460 0.061 0.000 1.170 121 W HN 0.359 nan 8.180 nan 0.000 0.549 122 L N 4.205 125.665 121.223 0.395 0.000 2.381 122 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 122 L C -0.139 176.839 176.870 0.180 0.000 0.988 122 L CA -1.069 53.907 54.840 0.228 0.000 0.824 122 L CB 1.802 43.968 42.059 0.179 0.000 1.263 122 L HN 0.340 nan 8.230 nan 0.000 0.410 123 R N 4.129 124.639 120.500 0.016 0.000 2.337 123 R HA 0.322 4.662 4.340 -0.000 0.000 0.319 123 R C -0.511 175.516 176.300 -0.454 0.000 0.954 123 R CA -0.349 55.587 56.100 -0.272 0.000 0.840 123 R CB 0.569 30.790 30.300 -0.132 0.000 1.164 123 R HN 0.778 nan 8.270 nan 0.000 0.472 124 N N 3.246 121.366 118.700 -0.967 0.000 2.758 124 N HA -0.187 4.552 4.740 -0.000 0.000 0.248 124 N C 0.501 175.818 175.510 -0.322 0.000 1.076 124 N CA 1.434 53.713 53.050 -1.284 0.000 0.696 124 N CB -1.050 36.975 38.487 -0.770 0.000 0.979 124 N HN 1.101 nan 8.380 nan 0.000 0.550 125 G N -1.013 107.800 108.800 0.021 0.000 2.184 125 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 125 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 125 G C 0.159 175.109 174.900 0.082 0.000 0.975 125 G CA 0.882 46.096 45.100 0.191 0.000 0.642 125 G HN 0.583 nan 8.290 nan 0.000 0.536 126 R N 0.316 120.831 120.500 0.024 0.000 2.686 126 R HA 0.551 4.891 4.340 -0.000 0.000 0.286 126 R C -2.697 173.635 176.300 0.055 0.000 0.969 126 R CA -2.109 54.011 56.100 0.033 0.000 0.898 126 R CB 1.837 32.144 30.300 0.013 0.000 1.183 126 R HN 0.009 nan 8.270 nan 0.000 0.456 127 P HA -0.036 nan 4.420 nan 0.000 0.265 127 P C -0.952 176.410 177.300 0.103 0.000 1.187 127 P CA -0.028 63.129 63.100 0.095 0.000 0.766 127 P CB 0.553 32.295 31.700 0.071 0.000 0.820 128 V N 3.057 123.063 119.914 0.154 0.000 2.409 128 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 128 V C 1.091 177.269 176.094 0.140 0.000 1.020 128 V CA -0.103 62.274 62.300 0.129 0.000 0.848 128 V CB 1.215 33.112 31.823 0.124 0.000 0.990 128 V HN 0.679 nan 8.190 nan 0.000 0.430 129 T N -0.137 114.476 114.554 0.097 0.000 3.010 129 T HA 0.291 4.640 4.350 -0.000 0.000 0.257 129 T C 0.315 175.059 174.700 0.073 0.000 1.020 129 T CA -0.215 61.941 62.100 0.094 0.000 0.938 129 T CB 0.384 69.297 68.868 0.074 0.000 1.049 129 T HN 0.492 nan 8.240 nan 0.000 0.522 130 E N 1.252 121.484 120.200 0.054 0.000 2.179 130 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 130 E C 0.764 177.374 176.600 0.016 0.000 0.945 130 E CA -0.429 55.991 56.400 0.033 0.000 0.792 130 E CB 1.331 31.044 29.700 0.022 0.000 1.125 130 E HN 0.351 nan 8.360 nan 0.000 0.397 131 G N 1.193 109.999 108.800 0.009 0.000 2.246 131 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.273 131 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.273 131 G C 0.120 175.005 174.900 -0.025 0.000 1.055 131 G CA 0.569 45.660 45.100 -0.016 0.000 0.851 131 G HN 0.525 nan 8.290 nan 0.000 0.500 132 V N -2.851 117.084 119.914 0.034 0.000 2.914 132 V HA 1.016 5.135 4.120 -0.000 0.000 0.314 132 V C 0.013 176.189 176.094 0.138 0.000 1.084 132 V CA 0.062 62.421 62.300 0.100 0.000 0.963 132 V CB 2.033 33.989 31.823 0.221 0.000 1.025 132 V HN 1.724 nan 8.190 nan 0.000 0.432 133 S N 1.718 117.540 115.700 0.204 0.000 2.656 133 S HA 0.907 5.377 4.470 -0.000 0.000 0.273 133 S C -1.063 173.626 174.600 0.147 0.000 1.168 133 S CA -0.229 58.066 58.200 0.159 0.000 0.817 133 S CB 2.271 65.546 63.200 0.124 0.000 1.146 133 S HN 1.641 nan 8.310 nan 0.000 0.475 134 E N -0.610 119.613 120.200 0.038 0.000 2.388 134 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 134 E C -1.006 175.584 176.600 -0.017 0.000 1.019 134 E CA -1.104 55.178 56.400 -0.196 0.000 0.806 134 E CB 1.196 30.392 29.700 -0.839 0.000 1.246 134 E HN 0.788 nan 8.360 nan 0.000 0.443 135 T N -1.283 113.285 114.554 0.023 0.000 2.881 135 T HA 0.599 4.949 4.350 -0.000 0.000 0.278 135 T C 1.017 175.661 174.700 -0.093 0.000 0.982 135 T CA -0.257 61.895 62.100 0.088 0.000 0.989 135 T CB 1.093 70.115 68.868 0.257 0.000 1.058 135 T HN 0.694 nan 8.240 nan 0.000 0.529 136 V N -1.686 118.163 119.914 -0.108 0.000 3.698 136 V HA 0.515 4.635 4.120 -0.000 0.000 0.280 136 V C 0.048 176.001 176.094 -0.235 0.000 0.995 136 V CA -1.143 61.022 62.300 -0.226 0.000 1.000 136 V CB -0.595 31.075 31.823 -0.256 0.000 1.248 136 V HN 0.716 nan 8.190 nan 0.000 0.429 137 F N 1.385 121.412 119.950 0.128 0.000 2.445 137 F HA 0.551 5.077 4.527 -0.000 0.000 0.359 137 F C 0.326 176.286 175.800 0.267 0.000 1.101 137 F CA -0.053 58.062 58.000 0.192 0.000 1.177 137 F CB 0.169 39.220 39.000 0.086 0.000 1.110 137 F HN 0.249 nan 8.300 nan 0.000 0.522 138 L N 6.316 127.751 121.223 0.353 0.000 2.343 138 L HA 0.491 4.830 4.340 -0.000 0.000 0.275 138 L C -2.053 174.977 176.870 0.267 0.000 1.056 138 L CA -2.142 52.874 54.840 0.293 0.000 0.804 138 L CB 1.194 43.420 42.059 0.279 0.000 1.203 138 L HN 0.353 nan 8.230 nan 0.000 0.440 139 P HA 0.327 nan 4.420 nan 0.000 0.274 139 P C -1.039 176.220 177.300 -0.069 0.000 1.256 139 P CA -0.466 62.613 63.100 -0.034 0.000 0.795 139 P CB 1.227 32.897 31.700 -0.051 0.000 1.038 140 R N -0.440 119.953 120.500 -0.179 0.000 2.922 140 R HA 0.263 4.603 4.340 -0.000 0.000 0.256 140 R C 0.811 177.026 176.300 -0.142 0.000 1.138 140 R CA -0.706 55.312 56.100 -0.136 0.000 0.995 140 R CB 0.449 30.631 30.300 -0.195 0.000 1.226 140 R HN 0.247 nan 8.270 nan 0.000 0.481 141 D N 0.713 121.051 120.400 -0.103 0.000 2.178 141 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 141 D C 0.538 176.776 176.300 -0.102 0.000 0.980 141 D CA 1.595 55.542 54.000 -0.089 0.000 0.842 141 D CB -0.071 40.692 40.800 -0.061 0.000 0.948 141 D HN 0.472 nan 8.370 nan 0.000 0.472 142 D N -0.986 119.333 120.400 -0.136 0.000 2.312 142 D HA -0.018 4.622 4.640 -0.000 0.000 0.290 142 D C 1.245 177.439 176.300 -0.177 0.000 1.170 142 D CA 0.190 54.118 54.000 -0.120 0.000 1.085 142 D CB -0.656 40.066 40.800 -0.131 0.000 1.154 142 D HN 0.330 nan 8.370 nan 0.000 0.535 143 H N -2.277 116.662 119.070 -0.217 0.000 2.586 143 H HA 0.444 4.999 4.556 -0.000 0.000 0.273 143 H C 0.265 175.329 175.328 -0.440 0.000 0.997 143 H CA -0.556 55.327 56.048 -0.275 0.000 1.177 143 H CB -0.258 29.404 29.762 -0.168 0.000 1.471 143 H HN 0.053 nan 8.280 nan 0.000 0.538 144 L N 0.047 120.769 121.223 -0.836 0.000 2.376 144 L HA 0.435 4.775 4.340 -0.000 0.000 0.267 144 L C -0.714 175.605 176.870 -0.918 0.000 1.035 144 L CA -1.260 53.123 54.840 -0.763 0.000 0.800 144 L CB 0.855 42.557 42.059 -0.595 0.000 1.290 144 L HN 0.051 nan 8.230 nan 0.000 0.462 145 F N -0.783 118.817 119.950 -0.584 0.000 2.598 145 F HA 0.716 5.242 4.527 -0.001 0.000 0.327 145 F C -0.075 175.365 175.800 -0.600 0.000 1.057 145 F CA -0.862 56.812 58.000 -0.543 0.000 0.957 145 F CB 1.515 40.173 39.000 -0.569 0.000 1.278 145 F HN 0.340 nan 8.300 nan 0.000 0.484 146 R N 0.773 121.242 120.500 -0.050 0.000 2.808 146 R HA 0.820 5.159 4.340 -0.000 0.000 0.272 146 R C -1.703 174.651 176.300 0.090 0.000 0.995 146 R CA -1.164 54.905 56.100 -0.051 0.000 0.917 146 R CB 2.890 33.127 30.300 -0.106 0.000 1.217 146 R HN 0.684 nan 8.270 nan 0.000 0.471 147 K N 1.404 121.779 120.400 -0.042 0.000 2.556 147 K HA 0.454 4.774 4.320 -0.000 0.000 0.274 147 K C -1.832 174.680 176.600 -0.147 0.000 0.966 147 K CA -0.711 55.569 56.287 -0.012 0.000 0.865 147 K CB 2.029 34.526 32.500 -0.004 0.000 1.444 147 K HN 0.478 nan 8.250 nan 0.000 0.433 148 F N 1.235 121.229 119.950 0.074 0.000 2.540 148 F HA 0.394 4.920 4.527 -0.000 0.000 0.317 148 F C -0.283 175.370 175.800 -0.245 0.000 1.104 148 F CA -0.630 57.322 58.000 -0.079 0.000 0.913 148 F CB 1.703 40.575 39.000 -0.213 0.000 1.170 148 F HN 0.467 nan 8.300 nan 0.000 0.450 149 H N 1.400 120.343 119.070 -0.212 0.000 2.572 149 H HA 0.559 5.115 4.556 -0.000 0.000 0.359 149 H C -1.433 173.887 175.328 -0.014 0.000 1.134 149 H CA -0.957 55.043 56.048 -0.080 0.000 1.187 149 H CB 1.446 31.140 29.762 -0.114 0.000 1.597 149 H HN 0.431 nan 8.280 nan 0.000 0.524 150 Y N 1.678 122.276 120.300 0.496 0.000 2.446 150 Y HA 0.459 5.008 4.550 -0.000 0.000 0.345 150 Y C -0.948 174.965 175.900 0.020 0.000 0.984 150 Y CA -1.093 57.182 58.100 0.293 0.000 1.058 150 Y CB 1.769 40.290 38.460 0.101 0.000 1.220 150 Y HN 0.384 nan 8.280 nan 0.000 0.455 151 L N 2.173 123.219 121.223 -0.296 0.000 2.404 151 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 151 L C -0.652 175.988 176.870 -0.382 0.000 0.980 151 L CA -0.294 54.109 54.840 -0.729 0.000 0.836 151 L CB 1.814 42.755 42.059 -1.864 0.000 1.238 151 L HN 0.622 nan 8.230 nan 0.000 0.408 152 T N 6.306 120.741 114.554 -0.198 0.000 2.779 152 T HA 0.508 4.858 4.350 -0.000 0.000 0.296 152 T C -0.529 174.156 174.700 -0.025 0.000 0.938 152 T CA 0.353 62.405 62.100 -0.081 0.000 1.119 152 T CB -0.284 68.541 68.868 -0.073 0.000 0.891 152 T HN 0.424 nan 8.240 nan 0.000 0.526 153 F N 2.662 122.425 119.950 -0.312 0.000 2.629 153 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 153 F C -1.837 173.856 175.800 -0.178 0.000 1.081 153 F CA -2.412 55.417 58.000 -0.285 0.000 0.954 153 F CB 0.936 39.583 39.000 -0.588 0.000 1.337 153 F HN 0.262 nan 8.300 nan 0.000 0.474 154 L N 3.940 125.003 121.223 -0.266 0.000 2.318 154 L HA 0.653 4.992 4.340 -0.000 0.000 0.277 154 L C -2.692 174.026 176.870 -0.254 0.000 1.008 154 L CA -2.599 52.044 54.840 -0.329 0.000 0.846 154 L CB 0.890 42.864 42.059 -0.142 0.000 1.220 154 L HN 0.415 nan 8.230 nan 0.000 0.423 155 P HA 0.131 nan 4.420 nan 0.000 0.260 155 P C -1.079 176.125 177.300 -0.160 0.000 1.185 155 P CA 0.387 63.371 63.100 -0.194 0.000 0.763 155 P CB 0.530 32.056 31.700 -0.290 0.000 0.776 156 S N 1.660 117.338 115.700 -0.037 0.000 2.543 156 S HA 0.308 4.778 4.470 -0.000 0.000 0.271 156 S C 0.756 175.376 174.600 0.033 0.000 1.148 156 S CA -0.367 57.800 58.200 -0.056 0.000 0.914 156 S CB 0.611 63.820 63.200 0.015 0.000 1.096 156 S HN 0.415 nan 8.310 nan 0.000 0.471 157 T N 0.416 114.980 114.554 0.017 0.000 3.227 157 T HA 0.108 4.458 4.350 -0.000 0.000 0.257 157 T C 0.280 175.076 174.700 0.159 0.000 1.162 157 T CA 0.771 62.977 62.100 0.177 0.000 1.051 157 T CB -0.415 68.580 68.868 0.212 0.000 0.953 157 T HN 0.492 nan 8.240 nan 0.000 0.535 158 D N 1.177 121.644 120.400 0.111 0.000 2.369 158 D HA 0.146 4.786 4.640 -0.000 0.000 0.211 158 D C 0.010 176.348 176.300 0.063 0.000 1.077 158 D CA 0.033 54.086 54.000 0.088 0.000 0.842 158 D CB 0.286 41.114 40.800 0.047 0.000 0.947 158 D HN 0.546 nan 8.370 nan 0.000 0.509 159 D N 0.227 120.669 120.400 0.069 0.000 2.340 159 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 159 D C -0.239 176.047 176.300 -0.023 0.000 1.001 159 D CA -0.610 53.305 54.000 -0.142 0.000 0.888 159 D CB 1.878 42.515 40.800 -0.271 0.000 1.310 159 D HN -0.058 nan 8.370 nan 0.000 0.474 160 F N -0.791 119.043 119.950 -0.193 0.000 2.556 160 F HA 0.603 5.129 4.527 -0.001 0.000 0.314 160 F C -1.497 174.180 175.800 -0.206 0.000 1.106 160 F CA -1.190 56.788 58.000 -0.038 0.000 0.911 160 F CB 0.720 39.729 39.000 0.016 0.000 1.190 160 F HN 0.116 nan 8.300 nan 0.000 0.448 161 Y N 1.014 121.563 120.300 0.415 0.000 2.487 161 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 161 Y C -0.422 175.716 175.900 0.397 0.000 1.076 161 Y CA -0.741 57.546 58.100 0.312 0.000 1.115 161 Y CB 1.623 40.183 38.460 0.167 0.000 1.235 161 Y HN 0.573 nan 8.280 nan 0.000 0.468 162 D N 0.364 121.067 120.400 0.505 0.000 2.857 162 D HA 0.260 4.899 4.640 -0.000 0.000 0.227 162 D C -1.583 174.879 176.300 0.269 0.000 1.192 162 D CA -0.327 53.884 54.000 0.352 0.000 0.857 162 D CB 2.591 43.541 40.800 0.250 0.000 1.645 162 D HN 0.562 nan 8.370 nan 0.000 0.482 163 c N 2.377 120.989 118.600 0.018 0.000 2.291 163 c HA 0.418 4.987 4.570 -0.000 0.000 0.322 163 c C -0.120 173.808 174.090 -0.269 0.000 1.205 163 c CA -0.490 55.612 56.329 -0.379 0.000 1.495 163 c CB -0.351 41.784 42.510 -0.626 0.000 2.127 163 c HN 0.573 nan 8.230 nan 0.000 0.452 164 E N 4.420 124.466 120.200 -0.256 0.000 2.115 164 E HA 0.593 4.942 4.350 -0.000 0.000 0.282 164 E C -1.057 175.373 176.600 -0.283 0.000 0.987 164 E CA -0.278 56.001 56.400 -0.201 0.000 0.797 164 E CB 1.041 30.671 29.700 -0.118 0.000 1.086 164 E HN 0.631 nan 8.360 nan 0.000 0.397 165 V N 4.099 123.846 119.914 -0.278 0.000 2.555 165 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 165 V C -0.476 175.466 176.094 -0.253 0.000 1.038 165 V CA -0.847 61.259 62.300 -0.323 0.000 0.887 165 V CB 1.868 33.464 31.823 -0.379 0.000 0.991 165 V HN 0.705 nan 8.190 nan 0.000 0.434 166 D N 1.668 121.912 120.400 -0.261 0.000 2.498 166 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 166 D C -1.249 174.911 176.300 -0.233 0.000 1.070 166 D CA -0.220 53.642 54.000 -0.232 0.000 0.842 166 D CB 1.699 42.348 40.800 -0.252 0.000 1.361 166 D HN 0.753 nan 8.370 nan 0.000 0.484 167 H N 1.584 120.459 119.070 -0.324 0.000 2.974 167 H HA 0.248 4.803 4.556 -0.000 0.000 0.366 167 H C -0.045 175.180 175.328 -0.172 0.000 1.155 167 H CA -0.793 55.071 56.048 -0.307 0.000 1.186 167 H CB 0.718 30.337 29.762 -0.237 0.000 1.799 167 H HN 0.480 nan 8.280 nan 0.000 0.541 168 W N 2.242 123.214 121.300 -0.547 0.000 2.359 168 W HA -0.050 4.610 4.660 -0.000 0.000 0.275 168 W C 2.010 178.376 176.519 -0.255 0.000 1.217 168 W CA 0.895 58.017 57.345 -0.371 0.000 1.196 168 W CB 0.185 29.421 29.460 -0.374 0.000 1.129 168 W HN 0.772 nan 8.180 nan 0.000 0.566 169 G N -0.206 108.585 108.800 -0.015 0.000 2.985 169 G HA2 0.162 4.122 3.960 -0.000 0.000 0.209 169 G HA3 0.162 4.122 3.960 -0.000 0.000 0.209 169 G C 0.217 175.208 174.900 0.151 0.000 1.165 169 G CA -0.298 44.907 45.100 0.175 0.000 0.776 169 G HN 0.012 nan 8.290 nan 0.000 0.541 170 L N 0.332 121.621 121.223 0.111 0.000 2.325 170 L HA 0.324 4.663 4.340 -0.000 0.000 0.279 170 L C 1.148 178.034 176.870 0.026 0.000 1.054 170 L CA -0.618 54.251 54.840 0.049 0.000 0.804 170 L CB 1.859 43.922 42.059 0.008 0.000 1.200 170 L HN 0.156 nan 8.230 nan 0.000 0.436 171 E N 1.700 121.909 120.200 0.015 0.000 2.072 171 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 171 E C -0.214 176.384 176.600 -0.003 0.000 0.985 171 E CA 0.965 57.371 56.400 0.010 0.000 0.801 171 E CB 0.239 29.942 29.700 0.005 0.000 0.750 171 E HN 0.659 nan 8.360 nan 0.000 0.452 172 E N 0.233 120.422 120.200 -0.018 0.000 2.413 172 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 172 E C -2.933 173.636 176.600 -0.052 0.000 0.958 172 E CA -2.531 53.849 56.400 -0.033 0.000 0.779 172 E CB 1.404 31.088 29.700 -0.027 0.000 1.278 172 E HN -0.277 nan 8.360 nan 0.000 0.456 173 P HA -0.051 nan 4.420 nan 0.000 0.266 173 P C -0.953 176.295 177.300 -0.085 0.000 1.193 173 P CA -0.343 62.699 63.100 -0.095 0.000 0.770 173 P CB 0.262 31.900 31.700 -0.103 0.000 0.836 174 L N 3.483 124.641 121.223 -0.108 0.000 2.275 174 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 174 L C -0.010 176.796 176.870 -0.106 0.000 1.046 174 L CA -0.363 54.418 54.840 -0.098 0.000 0.805 174 L CB 0.362 42.352 42.059 -0.115 0.000 1.193 174 L HN 0.281 nan 8.230 nan 0.000 0.426 175 R N 4.545 125.002 120.500 -0.071 0.000 2.320 175 R HA 0.408 4.748 4.340 -0.000 0.000 0.319 175 R C -0.975 175.310 176.300 -0.026 0.000 0.969 175 R CA -0.713 55.354 56.100 -0.055 0.000 0.857 175 R CB 0.721 31.005 30.300 -0.026 0.000 1.160 175 R HN 0.452 nan 8.270 nan 0.000 0.491 176 K N 2.416 122.800 120.400 -0.027 0.000 2.183 176 K HA 0.228 4.547 4.320 -0.000 0.000 0.274 176 K C -0.379 176.285 176.600 0.107 0.000 1.009 176 K CA -0.307 55.995 56.287 0.025 0.000 0.888 176 K CB 2.016 34.521 32.500 0.008 0.000 1.078 176 K HN 0.542 nan 8.250 nan 0.000 0.459 177 T N 1.803 116.439 114.554 0.135 0.000 2.934 177 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 177 T C -1.393 173.498 174.700 0.319 0.000 1.005 177 T CA -0.431 61.798 62.100 0.215 0.000 1.041 177 T CB 0.560 69.506 68.868 0.130 0.000 1.042 177 T HN 0.561 nan 8.240 nan 0.000 0.505 178 W N 2.767 124.184 121.300 0.196 0.000 3.425 178 W HA 0.499 5.158 4.660 -0.001 0.000 0.318 178 W C -1.600 175.086 176.519 0.278 0.000 1.201 178 W CA -0.574 56.890 57.345 0.198 0.000 1.212 178 W CB 1.051 30.618 29.460 0.178 0.000 1.355 178 W HN 0.804 nan 8.180 nan 0.000 0.515 179 E N 4.558 124.572 120.200 -0.311 0.000 2.372 179 E HA 0.381 4.730 4.350 -0.000 0.000 0.279 179 E C -1.796 174.424 176.600 -0.632 0.000 0.946 179 E CA -1.108 55.232 56.400 -0.100 0.000 0.769 179 E CB 2.124 31.869 29.700 0.076 0.000 1.230 179 E HN 0.306 nan 8.360 nan 0.000 0.442 180 F N 1.605 121.394 119.950 -0.268 0.000 2.471 180 F HA 0.466 4.993 4.527 -0.001 0.000 0.353 180 F C -0.132 175.597 175.800 -0.119 0.000 1.113 180 F CA 0.695 58.590 58.000 -0.175 0.000 1.262 180 F CB 0.748 39.868 39.000 0.200 0.000 1.146 180 F HN 0.718 nan 8.300 nan 0.000 0.578 181 E N 3.598 123.155 120.200 -1.071 0.000 2.260 181 E HA 0.563 4.912 4.350 -0.000 0.000 0.266 181 E C -0.332 175.611 176.600 -1.096 0.000 0.887 181 E CA -0.322 55.607 56.400 -0.784 0.000 0.777 181 E CB 0.526 29.966 29.700 -0.434 0.000 1.205 181 E HN 1.065 nan 8.360 nan 0.000 0.414 182 E N 0.000 119.764 120.200 -0.726 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 -0.333 0.000 0.976 182 E CB 0.000 29.728 29.700 0.047 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440