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 3mfe_1_M DATA FIRST_RESID 27 DATA SEQUENCE AKSVVALAYA GGVLFVAENP SRSLQKISEL YDRVGFAAAG KFNEFDNLRR DATA SEQUENCE GGIQFADTRG YAYDRRDVTG RQLANVYAQT LGTIFTEQAK PYEVELCVAE DATA SEQUENCE VAHYGETKRP ELYRITYDGS IADEPHFVVM GGTTEPIANA LKESYAENAS DATA SEQUENCE LTDALRIAVA ALRAGSXXXX XXXXXXXXVA SLEVAVLDAN RPRRAFRRIT DATA SEQUENCE GSALQA 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.619 177.584 0.058 0.000 1.274 27 A CA 0.000 52.074 52.037 0.061 0.000 0.836 27 A CB 0.000 19.045 19.000 0.075 0.000 0.831 28 K N 0.425 120.866 120.400 0.069 0.000 2.281 28 K HA 0.762 5.082 4.320 -0.000 0.000 0.242 28 K C -0.856 175.772 176.600 0.047 0.000 0.971 28 K CA -0.403 55.920 56.287 0.060 0.000 0.834 28 K CB 1.915 34.461 32.500 0.076 0.000 1.181 28 K HN 0.652 nan 8.250 nan 0.000 0.435 29 S N 0.499 116.223 115.700 0.039 0.000 2.541 29 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 29 S C -0.419 174.200 174.600 0.031 0.000 1.196 29 S CA -0.791 57.429 58.200 0.033 0.000 1.062 29 S CB 1.337 64.556 63.200 0.032 0.000 1.009 29 S HN 0.262 nan 8.310 nan 0.000 0.502 30 V N 2.626 122.556 119.914 0.027 0.000 2.789 30 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 30 V C -0.649 175.484 176.094 0.065 0.000 1.073 30 V CA -0.716 61.606 62.300 0.036 0.000 0.921 30 V CB 1.917 33.736 31.823 -0.007 0.000 1.009 30 V HN 0.647 nan 8.190 nan 0.000 0.426 31 V N 2.456 122.427 119.914 0.095 0.000 2.656 31 V HA 0.899 5.019 4.120 -0.000 0.000 0.307 31 V C -0.071 176.114 176.094 0.153 0.000 1.051 31 V CA -0.430 61.936 62.300 0.111 0.000 0.893 31 V CB 2.006 33.871 31.823 0.072 0.000 0.999 31 V HN 1.101 nan 8.190 nan 0.000 0.426 32 A N 6.149 129.056 122.820 0.145 0.000 2.353 32 A HA 0.941 5.261 4.320 -0.000 0.000 0.299 32 A C -0.989 176.634 177.584 0.065 0.000 1.089 32 A CA -0.467 51.609 52.037 0.065 0.000 0.736 32 A CB 1.137 20.205 19.000 0.115 0.000 1.195 32 A HN 1.146 nan 8.150 nan 0.000 0.447 33 L N 0.288 121.528 121.223 0.029 0.000 2.409 33 L HA 1.007 5.347 4.340 -0.000 0.000 0.262 33 L C -0.109 176.861 176.870 0.167 0.000 0.992 33 L CA -1.041 53.901 54.840 0.170 0.000 0.817 33 L CB 2.068 44.284 42.059 0.261 0.000 1.350 33 L HN 0.703 nan 8.230 nan 0.000 0.411 34 A N 2.025 125.003 122.820 0.263 0.000 2.363 34 A HA 0.666 4.986 4.320 -0.000 0.000 0.270 34 A C -0.771 177.005 177.584 0.319 0.000 1.121 34 A CA -0.121 52.058 52.037 0.236 0.000 0.800 34 A CB 0.120 19.244 19.000 0.207 0.000 1.052 34 A HN 0.934 nan 8.150 nan 0.000 0.493 35 Y N -1.221 119.104 120.300 0.041 0.000 2.965 35 Y HA 0.690 5.240 4.550 -0.000 0.000 0.310 35 Y C 1.170 177.070 175.900 -0.001 0.000 1.480 35 Y CA -0.330 57.767 58.100 -0.005 0.000 1.094 35 Y CB 0.673 39.111 38.460 -0.036 0.000 1.377 35 Y HN 0.606 nan 8.280 nan 0.000 0.514 36 A N 0.615 123.386 122.820 -0.082 0.000 1.873 36 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 36 A C 1.882 179.225 177.584 -0.401 0.000 1.186 36 A CA 1.759 53.697 52.037 -0.166 0.000 0.616 36 A CB -1.680 17.322 19.000 0.003 0.000 0.823 36 A HN 1.141 nan 8.150 nan 0.000 0.442 37 G N -2.218 106.094 108.800 -0.813 0.000 3.088 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.212 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.212 37 G C 0.718 175.179 174.900 -0.732 0.000 1.173 37 G CA 0.781 45.505 45.100 -0.626 0.000 0.779 37 G HN 1.438 nan 8.290 nan 0.000 0.540 38 G N -1.301 106.917 108.800 -0.971 0.000 2.174 38 G HA2 0.139 4.099 3.960 -0.000 0.000 0.070 38 G HA3 0.139 4.099 3.960 -0.000 0.000 0.070 38 G C -1.349 173.376 174.900 -0.292 0.000 1.120 38 G CA 0.024 44.846 45.100 -0.464 0.000 1.194 38 G HN 0.630 nan 8.290 nan 0.000 0.435 39 V N 0.952 120.844 119.914 -0.037 0.000 2.656 39 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 39 V C -0.786 175.325 176.094 0.028 0.000 1.051 39 V CA -0.543 61.753 62.300 -0.007 0.000 0.893 39 V CB 1.590 33.285 31.823 -0.213 0.000 0.999 39 V HN 1.010 nan 8.190 nan 0.000 0.426 40 L N 4.854 126.054 121.223 -0.039 0.000 2.322 40 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 40 L C -1.431 175.299 176.870 -0.234 0.000 1.014 40 L CA 0.157 54.932 54.840 -0.109 0.000 0.815 40 L CB 1.350 43.311 42.059 -0.163 0.000 1.247 40 L HN 0.456 nan 8.230 nan 0.000 0.421 41 F N 4.836 124.827 119.950 0.069 0.000 2.449 41 F HA 0.639 5.166 4.527 -0.000 0.000 0.342 41 F C -0.348 175.474 175.800 0.038 0.000 1.127 41 F CA -0.713 57.330 58.000 0.070 0.000 0.975 41 F CB 1.981 41.050 39.000 0.115 0.000 1.146 41 F HN 0.127 nan 8.300 nan 0.000 0.444 42 V N 3.050 123.092 119.914 0.213 0.000 2.483 42 V HA 0.860 4.980 4.120 -0.000 0.000 0.297 42 V C -0.417 175.744 176.094 0.111 0.000 1.027 42 V CA -0.854 61.518 62.300 0.120 0.000 0.855 42 V CB 1.354 33.212 31.823 0.059 0.000 0.995 42 V HN 0.869 nan 8.190 nan 0.000 0.424 43 A N 3.141 126.017 122.820 0.093 0.000 2.386 43 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 43 A C -0.394 177.225 177.584 0.059 0.000 1.068 43 A CA -0.624 51.455 52.037 0.071 0.000 0.743 43 A CB 1.449 20.488 19.000 0.065 0.000 1.258 43 A HN 0.833 nan 8.150 nan 0.000 0.429 44 E N 2.175 122.404 120.200 0.050 0.000 1.941 44 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 44 E C -0.940 175.692 176.600 0.054 0.000 1.113 44 E CA -0.246 56.181 56.400 0.044 0.000 0.878 44 E CB 0.194 29.915 29.700 0.036 0.000 1.070 44 E HN 0.521 nan 8.360 nan 0.000 0.399 45 N N 6.061 124.795 118.700 0.056 0.000 2.519 45 N HA 0.213 4.953 4.740 -0.000 0.000 0.286 45 N C -2.136 173.400 175.510 0.044 0.000 1.079 45 N CA -2.074 51.013 53.050 0.062 0.000 0.878 45 N CB 1.840 40.381 38.487 0.090 0.000 1.375 45 N HN 0.186 nan 8.380 nan 0.000 0.514 46 P HA -0.066 nan 4.420 nan 0.000 0.216 46 P C 0.422 177.728 177.300 0.009 0.000 1.153 46 P CA 0.587 63.698 63.100 0.017 0.000 0.844 46 P CB 0.127 31.834 31.700 0.011 0.000 0.787 47 S N 0.601 116.301 115.700 0.001 0.000 2.537 47 S HA 0.020 4.490 4.470 -0.000 0.000 0.286 47 S C 1.680 176.276 174.600 -0.007 0.000 1.299 47 S CA -0.531 57.657 58.200 -0.020 0.000 1.067 47 S CB 0.298 63.463 63.200 -0.058 0.000 0.864 47 S HN 0.131 nan 8.310 nan 0.000 0.494 48 R N 3.579 124.073 120.500 -0.010 0.000 2.066 48 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 48 R C 2.216 178.517 176.300 0.001 0.000 1.131 48 R CA 1.735 57.837 56.100 0.003 0.000 0.955 48 R CB -1.308 28.993 30.300 0.002 0.000 0.851 48 R HN 0.741 nan 8.270 nan 0.000 0.432 49 S N 1.778 117.462 115.700 -0.027 0.000 2.368 49 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 49 S C 1.270 175.836 174.600 -0.056 0.000 1.029 49 S CA 0.391 58.567 58.200 -0.040 0.000 0.988 49 S CB -0.509 62.651 63.200 -0.066 0.000 0.838 49 S HN 0.213 nan 8.310 nan 0.000 0.462 50 L N 2.934 124.081 121.223 -0.128 0.000 2.290 50 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 50 L C 0.071 177.001 176.870 0.100 0.000 1.078 50 L CA -0.578 54.150 54.840 -0.188 0.000 0.815 50 L CB 0.880 42.590 42.059 -0.583 0.000 1.162 50 L HN 0.460 nan 8.230 nan 0.000 0.435 51 Q N 2.532 122.521 119.800 0.316 0.000 2.322 51 Q HA 0.374 4.714 4.340 -0.000 0.000 0.265 51 Q C -0.542 175.737 176.000 0.466 0.000 0.985 51 Q CA -0.901 55.097 55.803 0.325 0.000 0.849 51 Q CB 2.069 30.957 28.738 0.250 0.000 1.274 51 Q HN 0.508 nan 8.270 nan 0.000 0.449 52 K N 2.356 122.952 120.400 0.326 0.000 2.393 52 K HA 0.268 4.588 4.320 -0.000 0.000 0.193 52 K C 0.004 176.645 176.600 0.069 0.000 1.026 52 K CA 0.403 56.806 56.287 0.194 0.000 1.064 52 K CB 0.331 32.872 32.500 0.069 0.000 0.833 52 K HN 0.586 nan 8.250 nan 0.000 0.521 53 I N 0.368 121.016 120.570 0.129 0.000 2.465 53 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 53 I C -0.462 175.733 176.117 0.130 0.000 1.014 53 I CA -0.768 60.566 61.300 0.058 0.000 1.093 53 I CB 2.091 40.110 38.000 0.031 0.000 1.267 53 I HN -0.141 nan 8.210 nan 0.000 0.431 54 S N 4.394 120.081 115.700 -0.021 0.000 2.596 54 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 54 S C -1.323 172.785 174.600 -0.820 0.000 1.155 54 S CA -0.743 57.225 58.200 -0.387 0.000 0.827 54 S CB 2.021 65.097 63.200 -0.206 0.000 1.130 54 S HN 0.701 nan 8.310 nan 0.000 0.467 55 E N 1.878 121.401 120.200 -1.129 0.000 2.259 55 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 55 E C 0.063 176.517 176.600 -0.244 0.000 1.027 55 E CA -0.460 55.478 56.400 -0.769 0.000 0.838 55 E CB 0.724 30.055 29.700 -0.615 0.000 1.066 55 E HN 0.688 nan 8.360 nan 0.000 0.401 56 L N 3.840 125.046 121.223 -0.028 0.000 2.349 56 L HA 0.252 4.592 4.340 -0.000 0.000 0.200 56 L C 0.185 177.191 176.870 0.226 0.000 1.064 56 L CA 0.152 55.048 54.840 0.093 0.000 0.821 56 L CB 0.293 42.462 42.059 0.183 0.000 1.027 56 L HN 0.587 nan 8.230 nan 0.000 0.476 57 Y N -0.787 119.550 120.300 0.062 0.000 2.840 57 Y HA 0.126 4.676 4.550 -0.000 0.000 0.324 57 Y C 0.280 176.243 175.900 0.105 0.000 1.378 57 Y CA -1.209 56.938 58.100 0.078 0.000 1.077 57 Y CB 0.744 39.260 38.460 0.093 0.000 1.361 57 Y HN -0.071 nan 8.280 nan 0.000 0.459 58 D N 0.203 120.584 120.400 -0.031 0.000 2.133 58 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 58 D C 1.135 177.524 176.300 0.148 0.000 1.001 58 D CA 1.723 55.745 54.000 0.035 0.000 0.844 58 D CB 0.165 40.979 40.800 0.023 0.000 0.944 58 D HN 0.338 nan 8.370 nan 0.000 0.447 59 R N -0.218 120.396 120.500 0.190 0.000 2.476 59 R HA 0.234 4.574 4.340 -0.000 0.000 0.276 59 R C -0.336 176.078 176.300 0.191 0.000 0.941 59 R CA -0.024 56.156 56.100 0.133 0.000 1.088 59 R CB 1.412 31.686 30.300 -0.042 0.000 1.216 59 R HN 0.043 nan 8.270 nan 0.000 0.533 60 V N 0.607 120.673 119.914 0.253 0.000 2.417 60 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 60 V C 0.508 176.786 176.094 0.306 0.000 1.024 60 V CA -0.953 61.512 62.300 0.275 0.000 0.861 60 V CB 1.660 33.637 31.823 0.257 0.000 0.985 60 V HN 0.197 nan 8.190 nan 0.000 0.436 61 G N 2.887 111.923 108.800 0.394 0.000 2.417 61 G HA2 0.706 4.666 3.960 -0.000 0.000 0.334 61 G HA3 0.706 4.666 3.960 -0.000 0.000 0.334 61 G C -1.532 173.548 174.900 0.300 0.000 1.150 61 G CA -0.517 44.830 45.100 0.411 0.000 0.923 61 G HN 0.608 nan 8.290 nan 0.000 0.485 62 F N 1.358 121.216 119.950 -0.153 0.000 2.529 62 F HA 0.740 5.267 4.527 0.000 0.000 0.320 62 F C -0.222 175.341 175.800 -0.395 0.000 1.118 62 F CA -0.839 57.056 58.000 -0.174 0.000 0.915 62 F CB 1.994 40.944 39.000 -0.084 0.000 1.161 62 F HN 0.720 nan 8.300 nan 0.000 0.445 63 A N 4.290 126.492 122.820 -1.029 0.000 2.414 63 A HA 0.976 5.296 4.320 -0.000 0.000 0.306 63 A C -1.633 175.302 177.584 -1.081 0.000 1.054 63 A CA -0.240 51.301 52.037 -0.827 0.000 0.724 63 A CB 1.418 20.174 19.000 -0.406 0.000 1.267 63 A HN 1.518 nan 8.150 nan 0.000 0.418 64 A N 0.302 122.611 122.820 -0.853 0.000 2.539 64 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 64 A C -0.509 176.564 177.584 -0.851 0.000 1.073 64 A CA 0.021 51.498 52.037 -0.933 0.000 0.700 64 A CB 1.486 19.788 19.000 -1.163 0.000 1.296 64 A HN 2.498 nan 8.150 nan 0.000 0.405 65 A N 0.342 122.847 122.820 -0.526 0.000 2.393 65 A HA 0.998 5.318 4.320 -0.000 0.000 0.306 65 A C 0.263 177.860 177.584 0.022 0.000 1.050 65 A CA 0.204 52.114 52.037 -0.212 0.000 0.724 65 A CB 1.181 20.128 19.000 -0.087 0.000 1.248 65 A HN 2.844 nan 8.150 nan 0.000 0.424 66 G N 0.718 109.678 108.800 0.267 0.000 2.278 66 G HA2 0.218 4.178 3.960 -0.000 0.000 0.265 66 G HA3 0.218 4.178 3.960 -0.000 0.000 0.265 66 G C -0.725 174.414 174.900 0.399 0.000 1.329 66 G CA -0.397 44.899 45.100 0.326 0.000 1.017 66 G HN 0.900 nan 8.290 nan 0.000 0.472 67 K N 0.463 120.973 120.400 0.183 0.000 2.349 67 K HA 0.391 4.711 4.320 -0.000 0.000 0.289 67 K C 1.290 177.724 176.600 -0.277 0.000 1.064 67 K CA -0.320 55.969 56.287 0.004 0.000 0.947 67 K CB 0.173 32.637 32.500 -0.060 0.000 1.007 67 K HN 0.449 nan 8.250 nan 0.000 0.478 68 F N 5.503 125.107 119.950 -0.577 0.000 2.032 68 F HA -0.408 4.119 4.527 -0.000 0.000 0.297 68 F C 1.623 176.906 175.800 -0.861 0.000 1.125 68 F CA 2.848 60.171 58.000 -1.130 0.000 1.202 68 F CB -0.481 38.179 39.000 -0.566 0.000 0.958 68 F HN 0.873 nan 8.300 nan 0.000 0.491 69 N N -0.597 117.872 118.700 -0.384 0.000 2.258 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 69 N C 1.431 176.671 175.510 -0.451 0.000 1.012 69 N CA 1.888 54.727 53.050 -0.352 0.000 0.870 69 N CB -0.643 37.762 38.487 -0.137 0.000 0.977 69 N HN 0.577 nan 8.380 nan 0.000 0.434 70 E N -0.344 119.539 120.200 -0.528 0.000 2.086 70 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 70 E C 1.443 177.878 176.600 -0.275 0.000 0.975 70 E CA 1.017 57.037 56.400 -0.634 0.000 0.813 70 E CB -0.160 28.989 29.700 -0.919 0.000 0.768 70 E HN 0.679 nan 8.360 nan 0.000 0.457 71 F N 0.586 120.402 119.950 -0.222 0.000 2.512 71 F HA 0.144 4.671 4.527 -0.000 0.000 0.296 71 F C 1.554 177.254 175.800 -0.166 0.000 1.110 71 F CA 0.647 58.598 58.000 -0.083 0.000 1.446 71 F CB -0.436 38.572 39.000 0.013 0.000 1.092 71 F HN -0.147 nan 8.300 nan 0.000 0.554 72 D N 0.697 120.832 120.400 -0.442 0.000 2.183 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 72 D C 2.012 178.176 176.300 -0.227 0.000 0.969 72 D CA 1.134 54.856 54.000 -0.462 0.000 0.842 72 D CB -0.264 39.946 40.800 -0.984 0.000 0.957 72 D HN 0.201 nan 8.370 nan 0.000 0.484 73 N N -0.428 118.175 118.700 -0.162 0.000 2.120 73 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 73 N C 1.508 177.062 175.510 0.073 0.000 1.024 73 N CA 0.773 53.812 53.050 -0.018 0.000 0.852 73 N CB -0.251 38.272 38.487 0.059 0.000 1.003 73 N HN 0.122 nan 8.380 nan 0.000 0.424 74 L N 1.047 122.358 121.223 0.146 0.000 2.093 74 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 74 L C 2.421 179.404 176.870 0.188 0.000 1.085 74 L CA 1.199 56.194 54.840 0.259 0.000 0.755 74 L CB -1.019 41.217 42.059 0.294 0.000 0.904 74 L HN 0.244 nan 8.230 nan 0.000 0.435 75 R N -0.466 119.960 120.500 -0.124 0.000 2.073 75 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 75 R C 2.390 178.554 176.300 -0.225 0.000 1.134 75 R CA 1.344 57.117 56.100 -0.546 0.000 0.952 75 R CB -0.035 29.811 30.300 -0.756 0.000 0.850 75 R HN 0.263 nan 8.270 nan 0.000 0.433 76 R N -0.788 119.638 120.500 -0.123 0.000 2.075 76 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 76 R C 2.349 178.648 176.300 -0.002 0.000 1.126 76 R CA 1.294 57.359 56.100 -0.059 0.000 0.963 76 R CB -0.433 29.840 30.300 -0.044 0.000 0.858 76 R HN 0.378 nan 8.270 nan 0.000 0.435 77 G N 0.003 108.826 108.800 0.039 0.000 2.422 77 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 77 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 77 G C 1.428 176.357 174.900 0.049 0.000 1.140 77 G CA 0.744 45.879 45.100 0.059 0.000 0.775 77 G HN 0.447 nan 8.290 nan 0.000 0.545 78 G N 0.981 109.807 108.800 0.044 0.000 2.394 78 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 78 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 78 G C 1.738 176.681 174.900 0.071 0.000 1.165 78 G CA 0.615 45.702 45.100 -0.021 0.000 0.784 78 G HN 0.421 nan 8.290 nan 0.000 0.535 79 I N 0.215 120.812 120.570 0.045 0.000 2.226 79 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 79 I C 2.821 178.979 176.117 0.069 0.000 1.100 79 I CA 1.318 62.652 61.300 0.057 0.000 1.374 79 I CB -0.082 37.921 38.000 0.005 0.000 1.057 79 I HN 0.183 nan 8.210 nan 0.000 0.413 80 Q N 0.786 120.621 119.800 0.058 0.000 2.084 80 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 80 Q C 2.047 178.087 176.000 0.067 0.000 0.978 80 Q CA 1.995 57.829 55.803 0.053 0.000 0.844 80 Q CB -0.449 28.320 28.738 0.051 0.000 0.898 80 Q HN 0.481 nan 8.270 nan 0.000 0.426 81 F N 0.095 120.012 119.950 -0.055 0.000 2.084 81 F HA -0.034 4.493 4.527 0.000 0.000 0.296 81 F C 1.964 177.716 175.800 -0.081 0.000 1.111 81 F CA 1.576 59.530 58.000 -0.076 0.000 1.224 81 F CB -0.772 38.146 39.000 -0.136 0.000 0.991 81 F HN 0.140 nan 8.300 nan 0.000 0.471 82 A N 0.094 122.905 122.820 -0.015 0.000 1.883 82 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 82 A C 1.948 179.398 177.584 -0.223 0.000 1.186 82 A CA 2.140 54.047 52.037 -0.216 0.000 0.624 82 A CB -1.104 17.850 19.000 -0.077 0.000 0.822 82 A HN 0.469 nan 8.150 nan 0.000 0.444 83 D N -0.927 119.494 120.400 0.034 0.000 2.178 83 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 83 D C 1.935 178.263 176.300 0.047 0.000 0.974 83 D CA 1.647 55.733 54.000 0.144 0.000 0.841 83 D CB -0.453 40.417 40.800 0.116 0.000 0.953 83 D HN 0.414 nan 8.370 nan 0.000 0.478 84 T N 0.721 115.234 114.554 -0.068 0.000 2.812 84 T HA -0.043 4.307 4.350 -0.000 0.000 0.264 84 T C 1.928 176.560 174.700 -0.113 0.000 1.042 84 T CA 0.549 62.606 62.100 -0.071 0.000 1.140 84 T CB 0.253 69.054 68.868 -0.112 0.000 0.870 84 T HN 0.011 nan 8.240 nan 0.000 0.445 85 R N 0.935 121.261 120.500 -0.290 0.000 2.075 85 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 85 R C 2.778 179.057 176.300 -0.036 0.000 1.126 85 R CA 1.375 57.342 56.100 -0.221 0.000 0.963 85 R CB -1.288 28.728 30.300 -0.474 0.000 0.858 85 R HN 0.477 nan 8.270 nan 0.000 0.435 86 G N -0.535 108.226 108.800 -0.065 0.000 2.448 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G C 1.342 176.332 174.900 0.151 0.000 1.127 86 G CA 0.393 45.552 45.100 0.098 0.000 0.766 86 G HN 0.345 nan 8.290 nan 0.000 0.552 87 Y N 1.481 121.779 120.300 -0.003 0.000 2.365 87 Y HA 0.355 4.905 4.550 -0.000 0.000 0.293 87 Y C 2.712 178.550 175.900 -0.104 0.000 1.119 87 Y CA 0.656 58.738 58.100 -0.031 0.000 1.203 87 Y CB -0.057 38.382 38.460 -0.035 0.000 1.026 87 Y HN 0.201 nan 8.280 nan 0.000 0.549 88 A N -1.389 121.289 122.820 -0.236 0.000 2.067 88 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 88 A C 0.580 177.720 177.584 -0.740 0.000 1.156 88 A CA 1.065 52.794 52.037 -0.513 0.000 0.683 88 A CB -0.453 18.222 19.000 -0.541 0.000 0.808 88 A HN 0.514 nan 8.150 nan 0.000 0.455 89 Y N -1.766 118.454 120.300 -0.133 0.000 2.443 89 Y HA 0.549 5.099 4.550 0.000 0.000 0.140 89 Y C -0.013 175.837 175.900 -0.083 0.000 1.476 89 Y CA -0.622 57.417 58.100 -0.102 0.000 1.595 89 Y CB 0.087 38.497 38.460 -0.083 0.000 1.111 89 Y HN 0.139 nan 8.280 nan 0.000 0.340 90 D N -1.624 118.876 120.400 0.167 0.000 2.570 90 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 90 D C 0.304 176.683 176.300 0.131 0.000 1.178 90 D CA -0.522 53.537 54.000 0.099 0.000 0.881 90 D CB 1.597 42.435 40.800 0.063 0.000 1.453 90 D HN 0.220 nan 8.370 nan 0.000 0.447 91 R N 0.437 121.041 120.500 0.174 0.000 2.096 91 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 91 R C 1.731 178.191 176.300 0.267 0.000 1.127 91 R CA 0.677 56.967 56.100 0.317 0.000 0.968 91 R CB -0.034 30.443 30.300 0.295 0.000 0.861 91 R HN 0.244 nan 8.270 nan 0.000 0.440 92 R N 0.982 121.560 120.500 0.130 0.000 2.193 92 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 92 R C 1.362 177.720 176.300 0.096 0.000 1.110 92 R CA 1.082 57.220 56.100 0.064 0.000 0.988 92 R CB -0.247 30.006 30.300 -0.079 0.000 0.871 92 R HN 0.374 nan 8.270 nan 0.000 0.458 93 D N 0.398 120.835 120.400 0.062 0.000 2.144 93 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 93 D C 0.568 176.859 176.300 -0.016 0.000 0.984 93 D CA 0.640 54.643 54.000 0.004 0.000 0.834 93 D CB 0.096 40.880 40.800 -0.026 0.000 0.955 93 D HN -0.052 nan 8.370 nan 0.000 0.465 94 V N 1.555 121.454 119.914 -0.025 0.000 2.655 94 V HA 0.159 4.279 4.120 -0.000 0.000 0.300 94 V C 0.832 176.935 176.094 0.015 0.000 1.044 94 V CA 0.197 62.433 62.300 -0.107 0.000 1.095 94 V CB 1.166 32.730 31.823 -0.430 0.000 0.952 94 V HN 0.221 nan 8.190 nan 0.000 0.485 95 T N 1.134 115.697 114.554 0.015 0.000 2.901 95 T HA 0.569 4.919 4.350 -0.000 0.000 0.293 95 T C 1.092 175.820 174.700 0.048 0.000 1.084 95 T CA -0.033 62.101 62.100 0.057 0.000 1.008 95 T CB 1.826 70.722 68.868 0.047 0.000 1.170 95 T HN 0.680 nan 8.240 nan 0.000 0.509 96 G N 0.500 109.352 108.800 0.087 0.000 2.422 96 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 96 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 96 G C 1.419 176.239 174.900 -0.135 0.000 1.146 96 G CA 0.833 45.991 45.100 0.097 0.000 0.769 96 G HN 0.894 nan 8.290 nan 0.000 0.547 97 R N 0.137 120.515 120.500 -0.204 0.000 2.081 97 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 97 R C 2.501 178.598 176.300 -0.338 0.000 1.131 97 R CA 1.781 57.571 56.100 -0.517 0.000 0.960 97 R CB -0.415 29.777 30.300 -0.179 0.000 0.856 97 R HN 0.458 nan 8.270 nan 0.000 0.436 98 Q N 0.386 120.093 119.800 -0.155 0.000 2.061 98 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 98 Q C 2.274 178.187 176.000 -0.146 0.000 0.984 98 Q CA 1.821 57.573 55.803 -0.085 0.000 0.846 98 Q CB -0.028 28.729 28.738 0.031 0.000 0.902 98 Q HN 0.408 nan 8.270 nan 0.000 0.421 99 L N -0.486 120.662 121.223 -0.125 0.000 2.056 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 99 L C 2.440 179.163 176.870 -0.244 0.000 1.078 99 L CA 0.886 55.597 54.840 -0.216 0.000 0.749 99 L CB -0.479 41.550 42.059 -0.050 0.000 0.901 99 L HN 0.264 nan 8.230 nan 0.000 0.433 100 A N 0.042 122.750 122.820 -0.187 0.000 1.902 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 100 A C 2.108 179.604 177.584 -0.147 0.000 1.181 100 A CA 1.975 53.934 52.037 -0.130 0.000 0.623 100 A CB -0.655 18.074 19.000 -0.453 0.000 0.818 100 A HN 0.447 nan 8.150 nan 0.000 0.443 101 N N 0.216 118.773 118.700 -0.238 0.000 2.120 101 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 101 N C 1.686 177.074 175.510 -0.203 0.000 1.024 101 N CA 1.660 54.597 53.050 -0.189 0.000 0.852 101 N CB -0.523 37.856 38.487 -0.181 0.000 1.003 101 N HN 0.180 nan 8.380 nan 0.000 0.424 102 V N 0.281 119.991 119.914 -0.340 0.000 2.407 102 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 102 V C 1.635 177.537 176.094 -0.321 0.000 1.055 102 V CA 1.448 63.458 62.300 -0.484 0.000 1.049 102 V CB -0.620 30.593 31.823 -1.017 0.000 0.662 102 V HN 0.269 nan 8.190 nan 0.000 0.455 103 Y N 0.574 120.755 120.300 -0.198 0.000 2.224 103 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 103 Y C 2.485 178.332 175.900 -0.089 0.000 1.146 103 Y CA 1.162 59.200 58.100 -0.104 0.000 1.182 103 Y CB -1.129 37.307 38.460 -0.040 0.000 0.983 103 Y HN 0.293 nan 8.280 nan 0.000 0.524 104 A N -0.107 122.746 122.820 0.054 0.000 1.902 104 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 104 A C 2.173 179.738 177.584 -0.032 0.000 1.181 104 A CA 1.584 53.616 52.037 -0.008 0.000 0.623 104 A CB -0.523 18.452 19.000 -0.042 0.000 0.818 104 A HN 0.447 nan 8.150 nan 0.000 0.443 105 Q N -0.633 119.132 119.800 -0.058 0.000 2.084 105 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 105 Q C 2.152 178.125 176.000 -0.045 0.000 0.978 105 Q CA 1.969 57.735 55.803 -0.062 0.000 0.844 105 Q CB -0.843 27.838 28.738 -0.095 0.000 0.898 105 Q HN 0.656 nan 8.270 nan 0.000 0.426 106 T N 1.975 116.505 114.554 -0.041 0.000 2.777 106 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 106 T C 1.876 176.560 174.700 -0.027 0.000 1.040 106 T CA 0.639 62.721 62.100 -0.029 0.000 1.141 106 T CB -0.046 68.825 68.868 0.004 0.000 0.868 106 T HN 0.049 nan 8.240 nan 0.000 0.444 107 L N 1.170 122.398 121.223 0.009 0.000 2.093 107 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 107 L C 2.872 179.767 176.870 0.041 0.000 1.085 107 L CA 1.748 56.597 54.840 0.016 0.000 0.755 107 L CB -1.830 40.251 42.059 0.037 0.000 0.904 107 L HN 0.364 nan 8.230 nan 0.000 0.435 108 G N -1.285 107.522 108.800 0.013 0.000 2.418 108 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 108 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 108 G C 1.581 176.546 174.900 0.108 0.000 1.158 108 G CA 1.252 46.378 45.100 0.043 0.000 0.771 108 G HN 0.357 nan 8.290 nan 0.000 0.545 109 T N 1.375 115.953 114.554 0.039 0.000 2.777 109 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 109 T C 2.396 177.103 174.700 0.011 0.000 1.040 109 T CA 0.965 63.077 62.100 0.021 0.000 1.141 109 T CB -0.145 68.714 68.868 -0.015 0.000 0.868 109 T HN 0.252 nan 8.240 nan 0.000 0.444 110 I N 0.383 120.935 120.570 -0.030 0.000 2.226 110 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 110 I C 2.139 178.262 176.117 0.009 0.000 1.100 110 I CA 1.267 62.508 61.300 -0.099 0.000 1.374 110 I CB -0.403 37.408 38.000 -0.314 0.000 1.057 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 F N 1.514 121.440 119.950 -0.040 0.000 2.134 111 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 111 F C 2.403 178.213 175.800 0.017 0.000 1.097 111 F CA 1.984 59.999 58.000 0.025 0.000 1.264 111 F CB -0.360 38.674 39.000 0.057 0.000 1.001 111 F HN -0.083 nan 8.300 nan 0.000 0.479 112 T N -0.399 114.194 114.554 0.066 0.000 2.781 112 T HA -0.072 4.278 4.350 -0.000 0.000 0.252 112 T C 1.625 176.280 174.700 -0.076 0.000 1.039 112 T CA 1.379 63.455 62.100 -0.040 0.000 1.147 112 T CB -0.151 68.762 68.868 0.076 0.000 0.865 112 T HN 0.085 nan 8.240 nan 0.000 0.423 113 E N 1.212 121.390 120.200 -0.037 0.000 2.072 113 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 113 E C 1.150 177.722 176.600 -0.048 0.000 0.985 113 E CA 0.723 57.099 56.400 -0.039 0.000 0.801 113 E CB -0.058 29.628 29.700 -0.025 0.000 0.750 113 E HN 0.404 nan 8.360 nan 0.000 0.452 114 Q N -0.404 119.365 119.800 -0.053 0.000 2.394 114 Q HA 0.200 4.540 4.340 -0.000 0.000 0.248 114 Q C 1.103 177.078 176.000 -0.042 0.000 0.992 114 Q CA 0.373 56.153 55.803 -0.038 0.000 0.888 114 Q CB 1.273 29.993 28.738 -0.030 0.000 1.257 114 Q HN 0.206 nan 8.270 nan 0.000 0.462 115 A N 3.029 125.840 122.820 -0.015 0.000 1.859 115 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 115 A C 0.872 178.446 177.584 -0.016 0.000 1.198 115 A CA 1.877 53.905 52.037 -0.015 0.000 0.629 115 A CB 0.025 19.027 19.000 0.004 0.000 0.830 115 A HN 0.532 nan 8.150 nan 0.000 0.446 116 K N 0.269 120.681 120.400 0.020 0.000 2.397 116 K HA 0.473 4.793 4.320 -0.000 0.000 0.253 116 K C -2.982 173.676 176.600 0.098 0.000 0.932 116 K CA -2.489 53.820 56.287 0.035 0.000 0.795 116 K CB 1.904 34.430 32.500 0.043 0.000 1.159 116 K HN 0.105 nan 8.250 nan 0.000 0.424 117 P HA 0.016 nan 4.420 nan 0.000 0.272 117 P C -0.782 176.725 177.300 0.345 0.000 1.230 117 P CA -0.202 63.023 63.100 0.208 0.000 0.788 117 P CB 0.290 32.144 31.700 0.255 0.000 0.949 118 Y N 0.479 120.869 120.300 0.149 0.000 2.436 118 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 118 Y C 1.332 177.310 175.900 0.130 0.000 1.049 118 Y CA -0.272 57.902 58.100 0.124 0.000 1.294 118 Y CB -0.096 38.442 38.460 0.129 0.000 1.179 118 Y HN 0.383 nan 8.280 nan 0.000 0.520 119 E N 3.387 123.683 120.200 0.160 0.000 2.346 119 E HA 0.267 4.617 4.350 -0.000 0.000 0.317 119 E C -0.561 176.124 176.600 0.141 0.000 1.404 119 E CA -0.260 56.199 56.400 0.098 0.000 1.534 119 E CB -0.115 29.607 29.700 0.036 0.000 1.309 119 E HN 0.387 nan 8.360 nan 0.000 0.499 120 V N -2.065 117.975 119.914 0.209 0.000 3.130 120 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 120 V C -0.689 175.500 176.094 0.159 0.000 1.158 120 V CA -1.060 61.361 62.300 0.201 0.000 1.029 120 V CB 2.458 34.426 31.823 0.242 0.000 1.057 120 V HN 0.209 nan 8.190 nan 0.000 0.436 121 E N 1.366 121.598 120.200 0.052 0.000 2.274 121 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 121 E C -2.115 174.398 176.600 -0.145 0.000 0.891 121 E CA -0.652 55.744 56.400 -0.006 0.000 0.784 121 E CB 1.988 31.700 29.700 0.020 0.000 1.225 121 E HN 0.694 nan 8.360 nan 0.000 0.412 122 L N 2.787 123.901 121.223 -0.182 0.000 2.331 122 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 122 L C -0.717 176.002 176.870 -0.250 0.000 1.022 122 L CA -0.807 53.827 54.840 -0.344 0.000 0.812 122 L CB 1.679 43.490 42.059 -0.413 0.000 1.257 122 L HN 0.655 nan 8.230 nan 0.000 0.435 123 C N 3.071 122.177 119.300 -0.324 0.000 2.397 123 C HA 0.813 5.273 4.460 -0.000 0.000 0.325 123 C C -0.732 174.238 174.990 -0.032 0.000 1.201 123 C CA -0.510 58.449 59.018 -0.097 0.000 1.377 123 C CB 0.720 28.465 27.740 0.009 0.000 2.038 123 C HN 0.517 nan 8.230 nan 0.000 0.457 124 V N 5.946 125.953 119.914 0.155 0.000 2.384 124 V HA 0.820 4.940 4.120 -0.000 0.000 0.287 124 V C 0.505 176.825 176.094 0.376 0.000 1.020 124 V CA 0.019 62.486 62.300 0.279 0.000 0.850 124 V CB 1.335 33.335 31.823 0.294 0.000 0.987 124 V HN 1.138 nan 8.190 nan 0.000 0.436 125 A N 4.262 127.325 122.820 0.405 0.000 2.380 125 A HA 0.935 5.255 4.320 -0.000 0.000 0.315 125 A C -0.684 177.085 177.584 0.308 0.000 1.101 125 A CA -0.589 51.651 52.037 0.338 0.000 0.771 125 A CB 1.900 21.088 19.000 0.314 0.000 1.287 125 A HN 0.758 nan 8.150 nan 0.000 0.436 126 E N 0.636 120.962 120.200 0.210 0.000 2.321 126 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 126 E C -1.493 175.155 176.600 0.080 0.000 0.902 126 E CA -0.555 55.944 56.400 0.165 0.000 0.758 126 E CB 2.156 31.959 29.700 0.172 0.000 1.213 126 E HN 0.816 nan 8.360 nan 0.000 0.426 127 V N 0.252 120.195 119.914 0.049 0.000 2.994 127 V HA 0.914 5.034 4.120 -0.000 0.000 0.318 127 V C 0.416 176.474 176.094 -0.059 0.000 1.085 127 V CA -0.579 61.720 62.300 -0.003 0.000 0.998 127 V CB 1.193 33.017 31.823 0.003 0.000 1.063 127 V HN 0.812 nan 8.190 nan 0.000 0.447 128 A N 1.096 123.885 122.820 -0.051 0.000 2.429 128 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 128 A C 0.380 177.923 177.584 -0.070 0.000 1.088 128 A CA -0.181 51.823 52.037 -0.056 0.000 0.784 128 A CB -0.380 18.619 19.000 -0.002 0.000 1.038 128 A HN 1.004 nan 8.150 nan 0.000 0.501 129 H N -0.978 118.142 119.070 0.083 0.000 2.546 129 H HA 0.119 4.675 4.556 0.000 0.000 0.365 129 H C -0.494 174.913 175.328 0.130 0.000 1.220 129 H CA 0.226 56.344 56.048 0.116 0.000 1.386 129 H CB 0.346 30.172 29.762 0.108 0.000 1.510 129 H HN 0.641 nan 8.280 nan 0.000 0.591 130 Y N 0.561 120.962 120.300 0.169 0.000 2.895 130 Y HA -0.036 4.514 4.550 0.000 0.000 0.334 130 Y C 1.467 177.414 175.900 0.078 0.000 1.261 130 Y CA 1.459 59.616 58.100 0.094 0.000 1.560 130 Y CB -0.136 38.371 38.460 0.079 0.000 1.253 130 Y HN 0.967 nan 8.280 nan 0.000 0.582 131 G N 3.755 112.301 108.800 -0.423 0.000 2.166 131 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 131 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 131 G C 0.109 174.941 174.900 -0.112 0.000 0.986 131 G CA 0.392 45.292 45.100 -0.333 0.000 0.683 131 G HN 0.673 nan 8.290 nan 0.000 0.527 132 E N -0.372 119.807 120.200 -0.034 0.000 2.212 132 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 132 E C -0.341 176.257 176.600 -0.004 0.000 0.956 132 E CA -0.355 56.053 56.400 0.014 0.000 0.825 132 E CB 1.295 31.049 29.700 0.091 0.000 1.167 132 E HN 0.056 nan 8.360 nan 0.000 0.400 133 T N 3.272 117.825 114.554 -0.000 0.000 2.788 133 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 133 T C -1.214 173.488 174.700 0.003 0.000 1.009 133 T CA -0.471 61.624 62.100 -0.008 0.000 0.949 133 T CB 0.105 68.964 68.868 -0.015 0.000 0.946 133 T HN 0.370 nan 8.240 nan 0.000 0.453 134 K N 4.301 124.701 120.400 -0.001 0.000 2.557 134 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 134 K C -0.769 175.825 176.600 -0.010 0.000 0.933 134 K CA -0.806 55.483 56.287 0.002 0.000 0.820 134 K CB 1.574 34.085 32.500 0.018 0.000 1.330 134 K HN 0.546 nan 8.250 nan 0.000 0.432 135 R N 3.200 123.693 120.500 -0.012 0.000 2.491 135 R HA 0.196 4.536 4.340 -0.000 0.000 0.283 135 R C -2.139 174.145 176.300 -0.027 0.000 1.072 135 R CA -1.482 54.607 56.100 -0.018 0.000 1.048 135 R CB 0.228 30.517 30.300 -0.019 0.000 0.983 135 R HN 0.401 nan 8.270 nan 0.000 0.450 136 P HA -0.058 nan 4.420 nan 0.000 0.270 136 P C -0.931 176.331 177.300 -0.064 0.000 1.221 136 P CA 0.254 63.333 63.100 -0.035 0.000 0.788 136 P CB 0.533 32.213 31.700 -0.034 0.000 0.904 137 E N 0.412 120.577 120.200 -0.059 0.000 2.224 137 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 137 E C -1.074 175.404 176.600 -0.204 0.000 0.878 137 E CA -0.516 55.785 56.400 -0.166 0.000 0.759 137 E CB 1.135 30.810 29.700 -0.043 0.000 1.164 137 E HN 0.258 nan 8.360 nan 0.000 0.414 138 L N 3.599 124.582 121.223 -0.399 0.000 2.381 138 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 138 L C -1.338 175.252 176.870 -0.467 0.000 0.988 138 L CA -0.770 53.910 54.840 -0.267 0.000 0.824 138 L CB 0.952 42.909 42.059 -0.170 0.000 1.263 138 L HN 0.512 nan 8.230 nan 0.000 0.410 139 Y N 2.038 122.338 120.300 -0.000 0.000 2.376 139 Y HA 0.544 5.094 4.550 0.000 0.000 0.340 139 Y C -0.092 175.792 175.900 -0.028 0.000 0.965 139 Y CA -0.722 57.368 58.100 -0.016 0.000 1.078 139 Y CB 1.925 40.391 38.460 0.010 0.000 1.193 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.903 124.452 120.500 0.082 0.000 2.295 140 R HA 0.644 4.984 4.340 -0.000 0.000 0.324 140 R C -1.882 174.421 176.300 0.006 0.000 0.968 140 R CA -0.640 55.468 56.100 0.013 0.000 0.837 140 R CB 0.498 30.778 30.300 -0.033 0.000 1.133 140 R HN 0.744 nan 8.270 nan 0.000 0.450 141 I N 3.825 124.381 120.570 -0.022 0.000 2.378 141 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 141 I C 0.543 176.616 176.117 -0.074 0.000 0.992 141 I CA -0.326 60.949 61.300 -0.041 0.000 1.154 141 I CB 2.071 40.062 38.000 -0.015 0.000 1.315 141 I HN 0.641 nan 8.210 nan 0.000 0.448 142 T N 1.390 115.870 114.554 -0.124 0.000 2.923 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 142 T C 1.268 175.859 174.700 -0.181 0.000 0.995 142 T CA -0.423 61.574 62.100 -0.171 0.000 0.985 142 T CB 0.565 69.228 68.868 -0.341 0.000 1.114 142 T HN 0.592 nan 8.240 nan 0.000 0.548 143 Y N 0.626 120.918 120.300 -0.013 0.000 2.228 143 Y HA -0.167 4.383 4.550 -0.000 0.000 0.285 143 Y C 1.758 177.623 175.900 -0.058 0.000 1.178 143 Y CA 1.653 59.769 58.100 0.028 0.000 1.202 143 Y CB -1.075 37.436 38.460 0.085 0.000 0.974 143 Y HN 0.684 nan 8.280 nan 0.000 0.527 144 D N -0.762 119.286 120.400 -0.586 0.000 2.339 144 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 144 D C 1.741 177.782 176.300 -0.432 0.000 1.050 144 D CA 0.691 54.247 54.000 -0.740 0.000 0.856 144 D CB 0.077 40.243 40.800 -1.057 0.000 0.922 144 D HN 0.589 nan 8.370 nan 0.000 0.518 145 G N 0.016 108.652 108.800 -0.274 0.000 2.159 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 145 G C 0.112 174.915 174.900 -0.161 0.000 0.986 145 G CA 0.091 45.095 45.100 -0.160 0.000 0.651 145 G HN 0.360 nan 8.290 nan 0.000 0.523 146 S N 0.124 115.691 115.700 -0.223 0.000 2.531 146 S HA 0.577 5.047 4.470 -0.000 0.000 0.279 146 S C 0.209 174.739 174.600 -0.118 0.000 1.305 146 S CA 0.055 58.150 58.200 -0.175 0.000 1.058 146 S CB 1.521 64.590 63.200 -0.218 0.000 0.899 146 S HN 0.718 nan 8.310 nan 0.000 0.493 147 I N 2.610 123.137 120.570 -0.072 0.000 2.436 147 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 147 I C -0.667 175.448 176.117 -0.004 0.000 1.010 147 I CA -0.697 60.590 61.300 -0.021 0.000 1.098 147 I CB 1.133 39.131 38.000 -0.004 0.000 1.266 147 I HN 0.664 nan 8.210 nan 0.000 0.434 148 A N 5.156 127.982 122.820 0.010 0.000 2.371 148 A HA 0.468 4.788 4.320 -0.000 0.000 0.311 148 A C -1.294 176.278 177.584 -0.019 0.000 1.068 148 A CA -0.580 51.444 52.037 -0.020 0.000 0.744 148 A CB 1.326 20.287 19.000 -0.065 0.000 1.239 148 A HN 0.691 nan 8.150 nan 0.000 0.435 149 D N 2.129 122.488 120.400 -0.069 0.000 2.411 149 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 149 D C -0.430 175.710 176.300 -0.267 0.000 1.156 149 D CA 0.097 53.975 54.000 -0.202 0.000 0.874 149 D CB 0.534 41.249 40.800 -0.141 0.000 1.034 149 D HN 0.387 nan 8.370 nan 0.000 0.502 150 E N 4.079 124.088 120.200 -0.318 0.000 2.249 150 E HA 0.192 4.542 4.350 -0.000 0.000 0.280 150 E C -1.593 174.773 176.600 -0.390 0.000 1.016 150 E CA -1.681 54.512 56.400 -0.346 0.000 0.830 150 E CB 1.765 31.264 29.700 -0.334 0.000 1.081 150 E HN 0.388 nan 8.360 nan 0.000 0.395 151 P HA 0.068 nan 4.420 nan 0.000 0.238 151 P C 0.461 177.424 177.300 -0.561 0.000 1.183 151 P CA 0.900 63.685 63.100 -0.524 0.000 0.813 151 P CB 0.621 31.941 31.700 -0.634 0.000 0.944 152 H N -1.178 117.655 119.070 -0.395 0.000 2.326 152 H HA 0.287 4.843 4.556 -0.000 0.000 0.272 152 H C 0.397 175.591 175.328 -0.224 0.000 0.949 152 H CA -0.045 55.710 56.048 -0.488 0.000 1.175 152 H CB 0.356 29.545 29.762 -0.956 0.000 1.462 152 H HN 0.071 nan 8.280 nan 0.000 0.514 153 F N -0.912 118.950 119.950 -0.147 0.000 2.662 153 F HA 0.686 5.213 4.527 -0.000 0.000 0.312 153 F C -1.787 173.978 175.800 -0.059 0.000 1.113 153 F CA -1.425 56.537 58.000 -0.063 0.000 0.951 153 F CB 1.336 40.328 39.000 -0.013 0.000 1.344 153 F HN -0.309 nan 8.300 nan 0.000 0.462 154 V N 2.083 122.083 119.914 0.143 0.000 2.638 154 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 154 V C -1.102 175.091 176.094 0.164 0.000 1.052 154 V CA -0.803 61.538 62.300 0.069 0.000 0.885 154 V CB 1.880 33.717 31.823 0.023 0.000 0.999 154 V HN 0.804 nan 8.190 nan 0.000 0.424 155 V N 5.714 125.712 119.914 0.141 0.000 2.531 155 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 155 V C -0.319 175.814 176.094 0.064 0.000 1.034 155 V CA -0.359 62.014 62.300 0.122 0.000 0.865 155 V CB 1.716 33.629 31.823 0.150 0.000 0.995 155 V HN 0.882 nan 8.190 nan 0.000 0.424 156 M N 2.797 122.422 119.600 0.041 0.000 2.518 156 M HA 0.808 5.288 4.480 -0.000 0.000 0.300 156 M C 0.329 176.640 176.300 0.018 0.000 1.175 156 M CA -0.339 54.971 55.300 0.016 0.000 0.890 156 M CB 2.404 34.988 32.600 -0.027 0.000 1.710 156 M HN 0.938 nan 8.290 nan 0.000 0.453 157 G N 0.902 109.718 108.800 0.027 0.000 2.757 157 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 157 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 157 G C 0.152 175.076 174.900 0.039 0.000 1.452 157 G CA -0.074 45.047 45.100 0.035 0.000 0.922 157 G HN 1.639 nan 8.290 nan 0.000 0.588 158 G N -0.037 108.788 108.800 0.041 0.000 2.552 158 G HA2 0.158 4.118 3.960 -0.000 0.000 0.265 158 G HA3 0.158 4.118 3.960 -0.000 0.000 0.265 158 G C 0.473 175.394 174.900 0.035 0.000 1.234 158 G CA 0.812 45.934 45.100 0.037 0.000 0.944 158 G HN 2.356 nan 8.290 nan 0.000 0.568 159 T N 1.120 115.693 114.554 0.031 0.000 2.863 159 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 159 T C 1.795 176.515 174.700 0.033 0.000 0.973 159 T CA 0.814 62.931 62.100 0.030 0.000 0.994 159 T CB 0.708 69.590 68.868 0.024 0.000 0.961 159 T HN 1.198 nan 8.240 nan 0.000 0.552 160 T N 0.840 115.418 114.554 0.040 0.000 2.812 160 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 160 T C 1.614 176.345 174.700 0.051 0.000 1.042 160 T CA 0.654 62.783 62.100 0.049 0.000 1.140 160 T CB -0.190 68.711 68.868 0.055 0.000 0.870 160 T HN 0.407 nan 8.240 nan 0.000 0.445 161 E N 2.470 122.696 120.200 0.045 0.000 2.085 161 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 161 E C -0.377 176.244 176.600 0.035 0.000 0.994 161 E CA 1.529 57.955 56.400 0.043 0.000 0.801 161 E CB -1.480 28.241 29.700 0.035 0.000 0.743 161 E HN 0.491 nan 8.360 nan 0.000 0.453 162 P HA -0.073 nan 4.420 nan 0.000 0.219 162 P C 1.003 178.305 177.300 0.003 0.000 1.150 162 P CA 1.016 64.124 63.100 0.012 0.000 0.814 162 P CB 0.089 31.794 31.700 0.010 0.000 0.787 163 I N -0.850 119.725 120.570 0.008 0.000 2.286 163 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 163 I C 2.289 178.393 176.117 -0.023 0.000 1.104 163 I CA 1.216 62.511 61.300 -0.007 0.000 1.397 163 I CB -0.848 37.159 38.000 0.012 0.000 1.072 163 I HN -0.109 nan 8.210 nan 0.000 0.417 164 A N 1.037 123.881 122.820 0.041 0.000 1.930 164 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 164 A C 2.071 179.687 177.584 0.054 0.000 1.175 164 A CA 1.549 53.657 52.037 0.119 0.000 0.627 164 A CB -0.519 18.598 19.000 0.196 0.000 0.815 164 A HN 0.395 nan 8.150 nan 0.000 0.443 165 N N 0.200 118.917 118.700 0.028 0.000 2.300 165 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 165 N C 1.810 177.301 175.510 -0.032 0.000 1.016 165 N CA 1.248 54.307 53.050 0.015 0.000 0.876 165 N CB -0.348 38.152 38.487 0.021 0.000 0.979 165 N HN 0.445 nan 8.380 nan 0.000 0.432 166 A N 0.649 123.436 122.820 -0.057 0.000 2.066 166 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 166 A C 2.271 179.774 177.584 -0.135 0.000 1.157 166 A CA 0.629 52.621 52.037 -0.075 0.000 0.670 166 A CB -0.317 18.646 19.000 -0.061 0.000 0.804 166 A HN 0.164 nan 8.150 nan 0.000 0.453 167 L N -1.295 119.782 121.223 -0.242 0.000 2.168 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.203 167 L C 2.510 179.129 176.870 -0.419 0.000 1.078 167 L CA 1.006 55.574 54.840 -0.453 0.000 0.780 167 L CB -0.199 41.315 42.059 -0.908 0.000 0.939 167 L HN 0.316 nan 8.230 nan 0.000 0.451 168 K N 0.102 120.340 120.400 -0.271 0.000 2.097 168 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 168 K C 1.972 178.587 176.600 0.025 0.000 1.049 168 K CA 1.617 57.916 56.287 0.020 0.000 0.933 168 K CB 0.069 32.662 32.500 0.156 0.000 0.717 168 K HN 0.297 nan 8.250 nan 0.000 0.442 169 E N -0.150 120.038 120.200 -0.018 0.000 2.072 169 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 169 E C 1.241 177.827 176.600 -0.023 0.000 0.985 169 E CA 1.308 57.701 56.400 -0.012 0.000 0.801 169 E CB 0.160 29.846 29.700 -0.022 0.000 0.750 169 E HN 0.176 nan 8.360 nan 0.000 0.452 170 S N -0.454 115.212 115.700 -0.056 0.000 2.528 170 S HA -0.007 4.463 4.470 -0.000 0.000 0.219 170 S C 0.195 174.753 174.600 -0.069 0.000 0.985 170 S CA -0.348 57.809 58.200 -0.071 0.000 0.914 170 S CB -0.161 62.980 63.200 -0.099 0.000 0.776 170 S HN 0.310 nan 8.310 nan 0.000 0.526 171 Y N 3.086 123.296 120.300 -0.149 0.000 2.526 171 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 171 Y C 0.095 175.931 175.900 -0.107 0.000 1.156 171 Y CA -0.609 57.414 58.100 -0.128 0.000 1.419 171 Y CB 0.133 38.541 38.460 -0.086 0.000 1.250 171 Y HN 0.153 nan 8.280 nan 0.000 0.540 172 A N 6.079 128.413 122.820 -0.810 0.000 2.374 172 A HA 0.446 4.766 4.320 -0.000 0.000 0.305 172 A C -0.919 176.259 177.584 -0.676 0.000 1.053 172 A CA -0.980 50.747 52.037 -0.516 0.000 0.726 172 A CB 0.895 19.717 19.000 -0.296 0.000 1.229 172 A HN 0.677 nan 8.150 nan 0.000 0.431 173 E N 1.902 121.935 120.200 -0.278 0.000 2.384 173 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 173 E C -0.011 176.532 176.600 -0.094 0.000 1.012 173 E CA 0.399 56.742 56.400 -0.095 0.000 0.901 173 E CB 0.175 29.895 29.700 0.034 0.000 0.967 173 E HN 0.700 nan 8.360 nan 0.000 0.435 174 N N -0.037 118.641 118.700 -0.036 0.000 2.727 174 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 174 N C -0.361 175.136 175.510 -0.021 0.000 1.048 174 N CA 0.442 53.483 53.050 -0.015 0.000 0.714 174 N CB -0.947 37.534 38.487 -0.011 0.000 0.959 174 N HN 0.487 nan 8.380 nan 0.000 0.544 175 A N 0.597 123.384 122.820 -0.054 0.000 2.445 175 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 175 A C 0.878 178.498 177.584 0.059 0.000 1.075 175 A CA 0.200 52.204 52.037 -0.055 0.000 0.777 175 A CB 0.732 19.643 19.000 -0.148 0.000 1.013 175 A HN 0.344 nan 8.150 nan 0.000 0.493 176 S N 0.161 115.872 115.700 0.018 0.000 2.584 176 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 176 S C 1.273 175.860 174.600 -0.023 0.000 1.346 176 S CA -0.143 58.085 58.200 0.047 0.000 1.018 176 S CB 0.243 63.444 63.200 0.002 0.000 0.899 176 S HN 1.084 nan 8.310 nan 0.000 0.542 177 L N 4.556 125.750 121.223 -0.048 0.000 2.046 177 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 177 L C 2.314 179.036 176.870 -0.248 0.000 1.077 177 L CA 2.381 57.004 54.840 -0.362 0.000 0.747 177 L CB -1.501 40.409 42.059 -0.249 0.000 0.896 177 L HN 0.865 nan 8.230 nan 0.000 0.432 178 T N -0.254 114.224 114.554 -0.127 0.000 2.746 178 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 178 T C 1.427 176.065 174.700 -0.103 0.000 1.039 178 T CA 1.519 63.559 62.100 -0.100 0.000 1.142 178 T CB -0.413 68.418 68.868 -0.060 0.000 0.866 178 T HN 0.420 nan 8.240 nan 0.000 0.444 179 D N 1.642 121.984 120.400 -0.096 0.000 2.117 179 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 179 D C 2.314 178.543 176.300 -0.119 0.000 0.987 179 D CA 1.174 55.117 54.000 -0.094 0.000 0.829 179 D CB -0.557 40.194 40.800 -0.083 0.000 0.961 179 D HN 0.432 nan 8.370 nan 0.000 0.460 180 A N 0.528 123.254 122.820 -0.155 0.000 1.969 180 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 180 A C 2.096 179.585 177.584 -0.157 0.000 1.169 180 A CA 0.713 52.648 52.037 -0.170 0.000 0.635 180 A CB -0.557 18.306 19.000 -0.228 0.000 0.810 180 A HN 0.213 nan 8.150 nan 0.000 0.445 181 L N -0.224 120.897 121.223 -0.171 0.000 2.056 181 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 181 L C 2.388 179.206 176.870 -0.087 0.000 1.078 181 L CA 1.778 56.542 54.840 -0.127 0.000 0.749 181 L CB -0.524 41.459 42.059 -0.126 0.000 0.901 181 L HN 0.318 nan 8.230 nan 0.000 0.433 182 R N -0.659 119.790 120.500 -0.084 0.000 2.075 182 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 182 R C 2.296 178.556 176.300 -0.067 0.000 1.126 182 R CA 1.704 57.764 56.100 -0.066 0.000 0.963 182 R CB -0.407 29.857 30.300 -0.061 0.000 0.858 182 R HN 0.387 nan 8.270 nan 0.000 0.435 183 I N 0.438 120.959 120.570 -0.082 0.000 2.361 183 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 183 I C 2.458 178.526 176.117 -0.081 0.000 1.133 183 I CA 1.181 62.428 61.300 -0.087 0.000 1.413 183 I CB -0.230 37.705 38.000 -0.108 0.000 1.073 183 I HN 0.207 nan 8.210 nan 0.000 0.424 184 A N 0.099 122.876 122.820 -0.071 0.000 1.874 184 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 184 A C 2.343 179.904 177.584 -0.038 0.000 1.189 184 A CA 1.044 53.050 52.037 -0.052 0.000 0.615 184 A CB -0.743 18.234 19.000 -0.038 0.000 0.830 184 A HN 0.191 nan 8.150 nan 0.000 0.443 185 V N 0.038 119.930 119.914 -0.037 0.000 2.515 185 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 185 V C 2.939 179.016 176.094 -0.027 0.000 1.058 185 V CA 1.756 64.040 62.300 -0.026 0.000 1.064 185 V CB -1.043 30.765 31.823 -0.026 0.000 0.675 185 V HN 0.586 nan 8.190 nan 0.000 0.461 186 A N -0.008 122.790 122.820 -0.038 0.000 1.929 186 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 186 A C 2.368 179.929 177.584 -0.039 0.000 1.176 186 A CA 1.599 53.613 52.037 -0.037 0.000 0.628 186 A CB -0.558 18.415 19.000 -0.044 0.000 0.816 186 A HN 0.530 nan 8.150 nan 0.000 0.444 187 A N -0.706 122.085 122.820 -0.050 0.000 2.014 187 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 187 A C 2.066 179.631 177.584 -0.031 0.000 1.163 187 A CA 1.137 53.142 52.037 -0.055 0.000 0.652 187 A CB -0.422 18.525 19.000 -0.089 0.000 0.808 187 A HN 0.441 nan 8.150 nan 0.000 0.449 188 L N -1.136 120.075 121.223 -0.021 0.000 2.179 188 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 188 L C 2.677 179.546 176.870 -0.003 0.000 1.096 188 L CA 0.640 55.477 54.840 -0.005 0.000 0.779 188 L CB -0.185 41.875 42.059 0.002 0.000 0.922 188 L HN 0.296 nan 8.230 nan 0.000 0.443 189 R N -0.500 119.995 120.500 -0.009 0.000 2.189 189 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 189 R C 2.099 178.395 176.300 -0.006 0.000 1.074 189 R CA 1.013 57.109 56.100 -0.007 0.000 0.991 189 R CB -0.222 30.072 30.300 -0.010 0.000 0.883 189 R HN 0.305 nan 8.270 nan 0.000 0.457 190 A N 0.151 122.966 122.820 -0.009 0.000 2.119 190 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 190 A C 1.868 179.452 177.584 -0.001 0.000 1.153 190 A CA 1.413 53.445 52.037 -0.008 0.000 0.692 190 A CB -0.121 18.870 19.000 -0.015 0.000 0.799 190 A HN 0.393 nan 8.150 nan 0.000 0.458 191 G N -0.858 107.944 108.800 0.003 0.000 3.159 191 G HA2 0.373 4.333 3.960 -0.000 0.000 0.232 191 G HA3 0.373 4.333 3.960 -0.000 0.000 0.232 191 G C 0.451 175.358 174.900 0.011 0.000 1.116 191 G CA 0.957 46.062 45.100 0.009 0.000 0.767 191 G HN 1.542 nan 8.290 nan 0.000 0.547 206 A N 1.657 124.482 122.820 0.008 0.000 2.337 206 A HA 0.303 4.623 4.320 -0.000 0.000 0.227 206 A C 1.486 179.077 177.584 0.013 0.000 1.259 206 A CA 1.112 53.155 52.037 0.011 0.000 0.870 206 A CB 0.157 19.162 19.000 0.008 0.000 0.927 206 A HN 0.876 nan 8.150 nan 0.000 0.497 207 S N -0.612 115.097 115.700 0.014 0.000 2.568 207 S HA 0.489 4.959 4.470 -0.000 0.000 0.232 207 S C 0.078 174.693 174.600 0.024 0.000 0.975 207 S CA -0.249 57.961 58.200 0.017 0.000 0.949 207 S CB -0.355 62.852 63.200 0.013 0.000 0.829 207 S HN 0.416 nan 8.310 nan 0.000 0.479 208 L N 1.224 122.462 121.223 0.025 0.000 2.354 208 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 208 L C -0.425 176.471 176.870 0.044 0.000 1.008 208 L CA -0.646 54.214 54.840 0.033 0.000 0.819 208 L CB 2.100 44.174 42.059 0.025 0.000 1.339 208 L HN 0.063 nan 8.230 nan 0.000 0.420 209 E N 1.486 121.721 120.200 0.059 0.000 2.182 209 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 209 E C -1.820 174.830 176.600 0.084 0.000 0.879 209 E CA -0.450 55.996 56.400 0.076 0.000 0.754 209 E CB 2.068 31.827 29.700 0.098 0.000 1.162 209 E HN 0.293 nan 8.360 nan 0.000 0.419 210 V N 2.393 122.349 119.914 0.069 0.000 2.680 210 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 210 V C -0.384 175.739 176.094 0.048 0.000 1.052 210 V CA -0.508 61.832 62.300 0.066 0.000 0.908 210 V CB 1.564 33.401 31.823 0.024 0.000 1.001 210 V HN 0.797 nan 8.190 nan 0.000 0.431 211 A N 3.295 126.159 122.820 0.073 0.000 2.612 211 A HA 0.958 5.278 4.320 -0.000 0.000 0.293 211 A C -1.168 176.451 177.584 0.059 0.000 1.075 211 A CA -0.437 51.569 52.037 -0.053 0.000 0.680 211 A CB 2.099 20.983 19.000 -0.195 0.000 1.279 211 A HN 1.571 nan 8.150 nan 0.000 0.411 212 V N -1.485 118.389 119.914 -0.066 0.000 3.040 212 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 212 V C -0.734 175.422 176.094 0.103 0.000 1.115 212 V CA -0.859 61.493 62.300 0.087 0.000 0.998 212 V CB 1.731 33.626 31.823 0.119 0.000 1.042 212 V HN 0.803 nan 8.190 nan 0.000 0.433 213 L N 2.560 123.904 121.223 0.200 0.000 2.262 213 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 213 L C -0.661 176.285 176.870 0.126 0.000 1.035 213 L CA -0.094 54.878 54.840 0.219 0.000 0.820 213 L CB 1.180 43.392 42.059 0.255 0.000 1.204 213 L HN 0.779 nan 8.230 nan 0.000 0.424 214 D N 2.740 123.206 120.400 0.111 0.000 2.373 214 D HA 0.290 4.930 4.640 -0.000 0.000 0.227 214 D C 0.738 177.080 176.300 0.070 0.000 1.091 214 D CA -0.263 53.785 54.000 0.079 0.000 0.840 214 D CB 2.177 43.031 40.800 0.089 0.000 1.060 214 D HN 0.557 nan 8.370 nan 0.000 0.502 215 A N 4.484 127.317 122.820 0.023 0.000 2.019 215 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 215 A C 1.913 179.572 177.584 0.125 0.000 1.164 215 A CA 0.952 53.014 52.037 0.042 0.000 0.644 215 A CB -0.468 18.516 19.000 -0.027 0.000 0.805 215 A HN 0.776 nan 8.150 nan 0.000 0.449 216 N N -0.491 118.279 118.700 0.117 0.000 2.223 216 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 216 N C 0.407 176.080 175.510 0.272 0.000 1.016 216 N CA 0.204 53.376 53.050 0.202 0.000 0.863 216 N CB -0.006 38.559 38.487 0.130 0.000 0.983 216 N HN 0.472 nan 8.380 nan 0.000 0.429 217 R N 0.750 121.340 120.500 0.150 0.000 2.643 217 R HA 0.024 4.364 4.340 -0.000 0.000 0.270 217 R C -1.591 174.698 176.300 -0.018 0.000 1.061 217 R CA -1.251 54.883 56.100 0.056 0.000 1.107 217 R CB 0.335 30.666 30.300 0.053 0.000 0.999 217 R HN 0.125 nan 8.270 nan 0.000 0.460 218 P HA -0.144 nan 4.420 nan 0.000 0.215 218 P C 0.759 178.003 177.300 -0.093 0.000 1.157 218 P CA 1.504 64.384 63.100 -0.366 0.000 0.868 218 P CB 0.261 31.764 31.700 -0.327 0.000 0.788 219 R N -2.090 118.395 120.500 -0.026 0.000 3.007 219 R HA 0.225 4.565 4.340 -0.000 0.000 0.162 219 R C 0.234 176.568 176.300 0.056 0.000 1.083 219 R CA -0.106 56.013 56.100 0.032 0.000 1.093 219 R CB 0.506 30.807 30.300 0.001 0.000 1.305 219 R HN -0.112 nan 8.270 nan 0.000 0.511 220 R N 1.215 121.740 120.500 0.042 0.000 2.272 220 R HA 0.255 4.595 4.340 -0.000 0.000 0.334 220 R C 0.528 176.900 176.300 0.120 0.000 1.117 220 R CA 0.182 56.328 56.100 0.076 0.000 0.966 220 R CB 1.410 31.750 30.300 0.067 0.000 1.049 220 R HN 0.348 nan 8.270 nan 0.000 0.477 221 A N 4.358 127.269 122.820 0.153 0.000 1.930 221 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 221 A C 0.676 178.389 177.584 0.214 0.000 1.175 221 A CA 0.567 52.705 52.037 0.168 0.000 0.627 221 A CB -0.182 18.918 19.000 0.168 0.000 0.815 221 A HN 0.654 nan 8.150 nan 0.000 0.443 222 F N 1.298 121.324 119.950 0.128 0.000 2.538 222 F HA 0.320 4.846 4.527 -0.000 0.000 0.382 222 F C 0.705 176.577 175.800 0.120 0.000 1.069 222 F CA 0.262 58.351 58.000 0.149 0.000 1.138 222 F CB 0.068 39.151 39.000 0.140 0.000 1.068 222 F HN 0.139 nan 8.300 nan 0.000 0.556 223 R N 5.956 126.259 120.500 -0.328 0.000 2.561 223 R HA 0.462 4.802 4.340 -0.000 0.000 0.297 223 R C -0.866 175.196 176.300 -0.398 0.000 0.969 223 R CA -0.905 55.060 56.100 -0.224 0.000 0.879 223 R CB 1.227 31.487 30.300 -0.067 0.000 1.178 223 R HN 0.666 nan 8.270 nan 0.000 0.445 224 R N 4.154 124.511 120.500 -0.238 0.000 2.312 224 R HA 0.403 4.743 4.340 -0.000 0.000 0.311 224 R C -0.429 175.831 176.300 -0.067 0.000 1.004 224 R CA -0.476 55.525 56.100 -0.165 0.000 0.902 224 R CB 1.182 31.469 30.300 -0.022 0.000 1.073 224 R HN 0.487 nan 8.270 nan 0.000 0.457 225 I N 2.055 122.594 120.570 -0.051 0.000 2.312 225 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 225 I C 0.302 176.417 176.117 -0.004 0.000 1.008 225 I CA -0.114 61.171 61.300 -0.024 0.000 1.226 225 I CB 1.813 39.795 38.000 -0.030 0.000 1.371 225 I HN 0.481 nan 8.210 nan 0.000 0.468 226 T N 3.530 118.085 114.554 0.002 0.000 2.883 226 T HA 0.665 5.015 4.350 -0.000 0.000 0.301 226 T C 0.295 175.000 174.700 0.008 0.000 1.158 226 T CA 0.593 62.699 62.100 0.011 0.000 1.007 226 T CB 1.560 70.441 68.868 0.021 0.000 1.186 226 T HN 1.006 nan 8.240 nan 0.000 0.499 227 G N 2.543 111.348 108.800 0.009 0.000 2.611 227 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 227 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 227 G C 1.390 176.291 174.900 0.002 0.000 1.233 227 G CA 1.620 46.724 45.100 0.006 0.000 0.993 227 G HN 1.814 nan 8.290 nan 0.000 0.553 228 S N 0.423 116.124 115.700 0.002 0.000 2.382 228 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 228 S C 2.713 177.312 174.600 -0.002 0.000 1.027 228 S CA 2.532 60.732 58.200 0.000 0.000 0.991 228 S CB -0.784 62.417 63.200 0.001 0.000 0.823 228 S HN 2.012 nan 8.310 nan 0.000 0.469 229 A N 1.877 124.696 122.820 -0.001 0.000 1.902 229 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 229 A C 2.208 179.786 177.584 -0.009 0.000 1.181 229 A CA 1.547 53.582 52.037 -0.004 0.000 0.623 229 A CB -0.831 18.168 19.000 -0.002 0.000 0.818 229 A HN 0.479 nan 8.150 nan 0.000 0.443 230 L N -0.363 120.855 121.223 -0.008 0.000 2.083 230 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 230 L C 2.442 179.303 176.870 -0.015 0.000 1.083 230 L CA 2.659 57.492 54.840 -0.013 0.000 0.752 230 L CB -0.783 41.273 42.059 -0.006 0.000 0.899 230 L HN 0.521 nan 8.230 nan 0.000 0.433 231 Q N 0.362 120.156 119.800 -0.010 0.000 2.084 231 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 231 Q C 1.218 177.210 176.000 -0.014 0.000 0.978 231 Q CA 1.200 56.997 55.803 -0.011 0.000 0.844 231 Q CB -0.361 28.373 28.738 -0.007 0.000 0.898 231 Q HN 0.648 nan 8.270 nan 0.000 0.426 232 A N 0.000 122.812 122.820 -0.014 0.000 2.254 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 232 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486