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 2a1t_1_R DATA FIRST_RESID 18 DATA SEQUENCE RFQSTLVIAE HANDSLAPIT LNTITAATRL GGEVSCLVAG TKCDKVAQDL DATA SEQUENCE CKVAGIAKVL VAQHDVYKGL LPEELTPLIL ATQKQFNYTH ICAGASAFGK DATA SEQUENCE NLLPRVAAKL EVAPISDIIA IKSPDTFVRT IYAGNALCTV KCDEKVKVFS DATA SEQUENCE VRGTSFDAAA TSGGSASSEK ASSTSPVEIS EWLDQKLTXX XRPELTGAKV DATA SEQUENCE VVSGGRGLKS GENFKLLYDL ADQLHAAVGA SRAAVDAGFV PNDMQVGQTG DATA SEQUENCE KIVAPELYIA VGISGAIQHL AGMKDSKTIV AINKDPEAPI FQVADYGIVA DATA SEQUENCE DLFKVVPEMT EILKKK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.425 176.300 0.209 0.000 0.893 18 R CA 0.000 56.218 56.100 0.197 0.000 0.921 18 R CB 0.000 30.397 30.300 0.161 0.000 0.687 19 F N 1.438 121.419 119.950 0.051 0.000 2.474 19 F HA 0.318 4.844 4.527 -0.001 0.000 0.375 19 F C 0.566 176.412 175.800 0.077 0.000 1.090 19 F CA -0.012 58.019 58.000 0.052 0.000 1.044 19 F CB 0.437 39.461 39.000 0.039 0.000 1.018 19 F HN 0.755 nan 8.300 nan 0.000 0.560 20 Q N 3.639 123.386 119.800 -0.090 0.000 2.401 20 Q HA 0.620 4.960 4.340 -0.001 0.000 0.260 20 Q C -0.645 175.323 176.000 -0.054 0.000 1.034 20 Q CA -0.451 55.282 55.803 -0.117 0.000 0.737 20 Q CB 1.294 30.036 28.738 0.008 0.000 1.227 20 Q HN 0.809 nan 8.270 nan 0.000 0.488 21 S N 2.038 117.700 115.700 -0.062 0.000 2.610 21 S HA 0.737 5.206 4.470 -0.001 0.000 0.273 21 S C 0.055 174.762 174.600 0.178 0.000 1.274 21 S CA -0.319 57.930 58.200 0.083 0.000 1.023 21 S CB 0.903 64.180 63.200 0.129 0.000 0.962 21 S HN 0.608 nan 8.310 nan 0.000 0.523 22 T N 1.623 116.249 114.554 0.119 0.000 2.924 22 T HA 0.681 5.031 4.350 -0.001 0.000 0.291 22 T C -1.262 173.345 174.700 -0.156 0.000 1.045 22 T CA -0.338 61.783 62.100 0.036 0.000 1.015 22 T CB 1.296 70.152 68.868 -0.019 0.000 1.103 22 T HN 0.714 nan 8.240 nan 0.000 0.496 23 L N 2.362 123.378 121.223 -0.345 0.000 2.439 23 L HA 0.696 5.035 4.340 -0.001 0.000 0.270 23 L C -1.410 175.249 176.870 -0.352 0.000 0.972 23 L CA -0.657 53.869 54.840 -0.523 0.000 0.836 23 L CB 1.467 42.846 42.059 -1.133 0.000 1.255 23 L HN 0.458 nan 8.230 nan 0.000 0.404 24 V N 5.731 125.487 119.914 -0.262 0.000 2.439 24 V HA 0.472 4.591 4.120 -0.001 0.000 0.282 24 V C 0.241 176.234 176.094 -0.168 0.000 1.039 24 V CA -0.646 61.528 62.300 -0.210 0.000 0.913 24 V CB 1.321 33.050 31.823 -0.157 0.000 0.983 24 V HN 0.528 nan 8.190 nan 0.000 0.460 25 I N 4.008 124.500 120.570 -0.131 0.000 2.371 25 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 25 I C 0.847 176.966 176.117 0.004 0.000 1.028 25 I CA -0.193 61.081 61.300 -0.043 0.000 1.345 25 I CB 0.678 38.695 38.000 0.029 0.000 1.407 25 I HN 0.743 nan 8.210 nan 0.000 0.501 26 A N 6.318 129.127 122.820 -0.018 0.000 2.327 26 A HA 0.405 4.725 4.320 -0.001 0.000 0.255 26 A C 0.226 177.722 177.584 -0.148 0.000 1.099 26 A CA -0.227 51.795 52.037 -0.025 0.000 0.801 26 A CB 0.569 19.587 19.000 0.030 0.000 1.062 26 A HN 0.816 nan 8.150 nan 0.000 0.496 27 E N -0.407 119.670 120.200 -0.204 0.000 2.314 27 E HA 0.598 4.947 4.350 -0.001 0.000 0.272 27 E C -1.474 174.968 176.600 -0.265 0.000 0.884 27 E CA -0.624 55.442 56.400 -0.557 0.000 0.753 27 E CB 1.522 30.947 29.700 -0.457 0.000 1.213 27 E HN 1.017 nan 8.360 nan 0.000 0.432 28 H N 0.408 119.264 119.070 -0.356 0.000 2.969 28 H HA 0.799 5.355 4.556 -0.001 0.000 0.304 28 H C -1.770 173.438 175.328 -0.200 0.000 1.400 28 H CA -0.460 55.454 56.048 -0.224 0.000 1.182 28 H CB 0.816 30.466 29.762 -0.187 0.000 1.865 28 H HN 0.668 nan 8.280 nan 0.000 0.512 29 A N 0.421 123.254 122.820 0.022 0.000 2.536 29 A HA 0.469 4.789 4.320 -0.001 0.000 0.293 29 A C -0.492 177.090 177.584 -0.003 0.000 1.119 29 A CA -0.574 51.450 52.037 -0.023 0.000 0.654 29 A CB 0.603 19.556 19.000 -0.079 0.000 1.291 29 A HN 1.123 nan 8.150 nan 0.000 0.439 30 N N 1.243 119.929 118.700 -0.023 0.000 2.730 30 N HA -0.184 4.556 4.740 -0.001 0.000 0.266 30 N C -0.768 174.732 175.510 -0.016 0.000 0.949 30 N CA 1.028 54.066 53.050 -0.019 0.000 0.829 30 N CB -0.975 37.504 38.487 -0.014 0.000 0.916 30 N HN 0.612 nan 8.380 nan 0.000 0.558 31 D N -0.306 120.084 120.400 -0.018 0.000 2.904 31 D HA -0.159 4.480 4.640 -0.001 0.000 0.231 31 D C -1.090 175.189 176.300 -0.035 0.000 1.185 31 D CA 1.047 55.025 54.000 -0.036 0.000 0.783 31 D CB -0.879 39.900 40.800 -0.036 0.000 0.961 31 D HN 0.313 nan 8.370 nan 0.000 0.409 32 S N 0.294 115.977 115.700 -0.028 0.000 2.563 32 S HA 0.348 4.817 4.470 -0.001 0.000 0.279 32 S C -0.440 174.153 174.600 -0.011 0.000 1.155 32 S CA -0.809 57.376 58.200 -0.023 0.000 0.928 32 S CB 2.325 65.516 63.200 -0.014 0.000 1.107 32 S HN 0.294 nan 8.310 nan 0.000 0.462 33 L N 3.368 124.576 121.223 -0.026 0.000 2.397 33 L HA 0.679 5.018 4.340 -0.001 0.000 0.271 33 L C 0.467 177.328 176.870 -0.014 0.000 1.148 33 L CA 0.171 55.001 54.840 -0.017 0.000 0.825 33 L CB 0.574 42.611 42.059 -0.037 0.000 1.117 33 L HN 0.817 nan 8.230 nan 0.000 0.456 34 A N 6.533 129.340 122.820 -0.021 0.000 2.454 34 A HA 0.395 4.715 4.320 -0.001 0.000 0.260 34 A C -1.746 175.827 177.584 -0.019 0.000 1.106 34 A CA -0.992 51.026 52.037 -0.032 0.000 0.780 34 A CB -0.235 18.727 19.000 -0.063 0.000 1.044 34 A HN 0.778 nan 8.150 nan 0.000 0.498 35 P HA -0.231 nan 4.420 nan 0.000 0.214 35 P C 1.558 178.861 177.300 0.005 0.000 1.163 35 P CA 1.164 64.264 63.100 0.000 0.000 0.889 35 P CB -0.042 31.663 31.700 0.008 0.000 0.790 36 I N -1.058 119.518 120.570 0.010 0.000 2.576 36 I HA -0.290 3.879 4.170 -0.001 0.000 0.263 36 I C 1.180 177.298 176.117 0.001 0.000 1.183 36 I CA 1.652 62.962 61.300 0.017 0.000 1.432 36 I CB -0.334 37.681 38.000 0.026 0.000 1.100 36 I HN -0.003 nan 8.210 nan 0.000 0.452 37 T N 1.155 115.702 114.554 -0.012 0.000 2.904 37 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 37 T C 1.753 176.434 174.700 -0.031 0.000 1.059 37 T CA 1.285 63.368 62.100 -0.028 0.000 1.137 37 T CB -0.173 68.675 68.868 -0.034 0.000 0.879 37 T HN 0.357 nan 8.240 nan 0.000 0.467 38 L N 1.250 122.463 121.223 -0.016 0.000 2.056 38 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 38 L C 2.558 179.430 176.870 0.003 0.000 1.078 38 L CA 0.992 55.828 54.840 -0.008 0.000 0.749 38 L CB -0.622 41.438 42.059 0.002 0.000 0.901 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 N N -0.515 118.197 118.700 0.020 0.000 2.166 39 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 39 N C 1.682 177.169 175.510 -0.039 0.000 1.019 39 N CA 1.981 55.062 53.050 0.052 0.000 0.856 39 N CB -0.320 38.221 38.487 0.090 0.000 0.993 39 N HN 0.384 nan 8.380 nan 0.000 0.426 40 T N 1.734 116.239 114.554 -0.082 0.000 2.857 40 T HA 0.051 4.401 4.350 -0.001 0.000 0.266 40 T C 2.160 176.768 174.700 -0.154 0.000 1.048 40 T CA 0.447 62.449 62.100 -0.164 0.000 1.139 40 T CB -0.064 68.722 68.868 -0.137 0.000 0.874 40 T HN 0.155 nan 8.240 nan 0.000 0.455 41 I N 1.331 121.846 120.570 -0.092 0.000 2.286 41 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 41 I C 2.734 178.822 176.117 -0.049 0.000 1.115 41 I CA 1.053 62.311 61.300 -0.070 0.000 1.392 41 I CB -0.600 37.372 38.000 -0.047 0.000 1.065 41 I HN 0.217 nan 8.210 nan 0.000 0.418 42 T N 0.654 115.193 114.554 -0.024 0.000 2.684 42 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 42 T C 2.020 176.729 174.700 0.016 0.000 1.036 42 T CA 1.688 63.808 62.100 0.034 0.000 1.148 42 T CB -0.338 68.600 68.868 0.116 0.000 0.863 42 T HN 0.501 nan 8.240 nan 0.000 0.436 43 A N 1.145 123.854 122.820 -0.185 0.000 1.972 43 A HA 0.188 4.508 4.320 -0.001 0.000 0.219 43 A C 2.606 180.140 177.584 -0.083 0.000 1.169 43 A CA 1.776 53.599 52.037 -0.357 0.000 0.635 43 A CB -0.971 17.381 19.000 -1.081 0.000 0.810 43 A HN 0.514 nan 8.150 nan 0.000 0.446 44 A N 0.019 122.797 122.820 -0.069 0.000 1.902 44 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 44 A C 2.405 179.980 177.584 -0.015 0.000 1.181 44 A CA 2.476 54.501 52.037 -0.019 0.000 0.623 44 A CB -1.491 17.475 19.000 -0.057 0.000 0.818 44 A HN 0.750 nan 8.150 nan 0.000 0.443 45 T N -1.750 112.799 114.554 -0.009 0.000 2.881 45 T HA -0.157 4.193 4.350 -0.001 0.000 0.270 45 T C 1.812 176.519 174.700 0.010 0.000 1.068 45 T CA 1.169 63.270 62.100 0.001 0.000 1.131 45 T CB -0.438 68.437 68.868 0.012 0.000 0.871 45 T HN 0.527 nan 8.240 nan 0.000 0.479 46 R N 0.991 121.511 120.500 0.033 0.000 2.127 46 R HA 0.042 4.382 4.340 -0.001 0.000 0.238 46 R C 2.336 178.632 176.300 -0.007 0.000 1.134 46 R CA 1.256 57.381 56.100 0.040 0.000 0.975 46 R CB -0.741 29.619 30.300 0.101 0.000 0.865 46 R HN 0.459 nan 8.270 nan 0.000 0.447 47 L N -0.132 121.065 121.223 -0.043 0.000 2.376 47 L HA 0.106 4.445 4.340 -0.001 0.000 0.219 47 L C 0.889 177.705 176.870 -0.089 0.000 1.133 47 L CA 0.487 55.255 54.840 -0.118 0.000 0.816 47 L CB -0.515 41.376 42.059 -0.280 0.000 0.933 47 L HN 0.272 nan 8.230 nan 0.000 0.449 48 G N 0.260 109.031 108.800 -0.049 0.000 2.883 48 G HA2 0.185 4.144 3.960 -0.001 0.000 0.219 48 G HA3 0.185 4.144 3.960 -0.001 0.000 0.219 48 G C 0.068 174.953 174.900 -0.025 0.000 0.908 48 G CA -0.236 44.849 45.100 -0.026 0.000 0.978 48 G HN 0.733 nan 8.290 nan 0.000 0.365 49 G N -0.007 108.785 108.800 -0.013 0.000 2.226 49 G HA2 0.709 4.668 3.960 -0.001 0.000 0.257 49 G HA3 0.709 4.668 3.960 -0.001 0.000 0.257 49 G C -0.156 174.749 174.900 0.008 0.000 1.732 49 G CA 0.701 45.802 45.100 0.001 0.000 0.914 49 G HN 2.328 nan 8.290 nan 0.000 0.742 50 E N 0.630 120.846 120.200 0.027 0.000 3.484 50 E HA 0.290 4.639 4.350 -0.001 0.000 0.226 50 E C 0.924 177.537 176.600 0.021 0.000 0.976 50 E CA 0.768 57.185 56.400 0.029 0.000 0.922 50 E CB -0.309 29.421 29.700 0.050 0.000 0.897 50 E HN 1.788 nan 8.360 nan 0.000 0.572 51 V N 3.917 123.827 119.914 -0.008 0.000 2.409 51 V HA 0.189 4.308 4.120 -0.001 0.000 0.270 51 V C 0.604 176.670 176.094 -0.046 0.000 1.019 51 V CA 0.124 62.402 62.300 -0.037 0.000 1.066 51 V CB 0.099 31.895 31.823 -0.045 0.000 1.021 51 V HN 0.719 nan 8.190 nan 0.000 0.476 52 S N 4.118 119.776 115.700 -0.070 0.000 2.565 52 S HA 0.592 5.061 4.470 -0.001 0.000 0.290 52 S C -0.239 174.259 174.600 -0.170 0.000 1.150 52 S CA -0.654 57.483 58.200 -0.105 0.000 1.058 52 S CB 1.722 64.867 63.200 -0.091 0.000 1.032 52 S HN 0.941 nan 8.310 nan 0.000 0.510 53 C N 4.254 123.468 119.300 -0.144 0.000 2.397 53 C HA 0.697 5.156 4.460 -0.001 0.000 0.325 53 C C -0.701 174.214 174.990 -0.125 0.000 1.201 53 C CA -0.918 58.014 59.018 -0.143 0.000 1.377 53 C CB -0.295 27.381 27.740 -0.107 0.000 2.038 53 C HN 0.924 nan 8.230 nan 0.000 0.457 54 L N 6.632 127.777 121.223 -0.131 0.000 2.260 54 L HA 0.646 4.985 4.340 -0.001 0.000 0.289 54 L C -0.258 176.574 176.870 -0.064 0.000 1.057 54 L CA 0.266 55.048 54.840 -0.096 0.000 0.811 54 L CB 1.256 43.253 42.059 -0.103 0.000 1.184 54 L HN 0.688 nan 8.230 nan 0.000 0.429 55 V N 6.781 126.660 119.914 -0.057 0.000 2.311 55 V HA 0.836 4.956 4.120 -0.001 0.000 0.275 55 V C 0.137 176.220 176.094 -0.019 0.000 1.022 55 V CA 0.138 62.414 62.300 -0.040 0.000 0.830 55 V CB 0.730 32.469 31.823 -0.141 0.000 1.012 55 V HN 1.034 nan 8.190 nan 0.000 0.452 56 A N 5.000 127.835 122.820 0.024 0.000 2.320 56 A HA 1.064 5.383 4.320 -0.001 0.000 0.334 56 A C 0.404 178.001 177.584 0.023 0.000 1.147 56 A CA 0.182 52.148 52.037 -0.118 0.000 0.820 56 A CB 1.587 20.347 19.000 -0.400 0.000 1.218 56 A HN 2.063 nan 8.150 nan 0.000 0.482 57 G N -0.904 107.933 108.800 0.062 0.000 2.352 57 G HA2 0.417 4.377 3.960 -0.001 0.000 0.283 57 G HA3 0.417 4.377 3.960 -0.001 0.000 0.283 57 G C 0.414 175.478 174.900 0.273 0.000 1.308 57 G CA 0.897 46.130 45.100 0.221 0.000 0.892 57 G HN 1.678 nan 8.290 nan 0.000 0.504 58 T N -3.576 111.076 114.554 0.163 0.000 3.039 58 T HA 0.495 4.845 4.350 -0.001 0.000 0.250 58 T C 1.302 176.031 174.700 0.048 0.000 1.052 58 T CA 2.192 64.352 62.100 0.100 0.000 1.125 58 T CB 0.046 68.939 68.868 0.041 0.000 0.908 58 T HN 1.735 nan 8.240 nan 0.000 0.473 59 K N 0.300 120.717 120.400 0.028 0.000 3.163 59 K HA 0.665 4.985 4.320 -0.001 0.000 0.186 59 K C 1.200 177.770 176.600 -0.049 0.000 1.111 59 K CA -0.145 56.136 56.287 -0.010 0.000 0.918 59 K CB -1.297 31.192 32.500 -0.019 0.000 1.059 59 K HN 0.492 nan 8.250 nan 0.000 0.558 60 C N 1.424 120.693 119.300 -0.052 0.000 2.659 60 C HA -0.180 4.280 4.460 -0.001 0.000 0.289 60 C C 2.642 177.541 174.990 -0.153 0.000 1.227 60 C CA 1.723 60.656 59.018 -0.142 0.000 1.770 60 C CB -0.142 27.545 27.740 -0.088 0.000 2.066 60 C HN 0.930 nan 8.230 nan 0.000 0.447 61 D N 2.079 122.423 120.400 -0.093 0.000 2.218 61 D HA -0.220 4.420 4.640 -0.001 0.000 0.194 61 D C 1.893 178.141 176.300 -0.086 0.000 1.007 61 D CA 3.101 57.052 54.000 -0.080 0.000 0.879 61 D CB -0.774 39.996 40.800 -0.049 0.000 0.918 61 D HN 0.564 nan 8.370 nan 0.000 0.449 62 K N 1.048 121.398 120.400 -0.083 0.000 2.049 62 K HA -0.184 4.135 4.320 -0.001 0.000 0.219 62 K C 2.652 179.193 176.600 -0.097 0.000 1.056 62 K CA 2.468 58.709 56.287 -0.077 0.000 0.946 62 K CB -1.444 31.013 32.500 -0.072 0.000 0.723 62 K HN 0.257 nan 8.250 nan 0.000 0.453 63 V N 0.364 120.187 119.914 -0.150 0.000 2.591 63 V HA -0.017 4.102 4.120 -0.001 0.000 0.249 63 V C 2.887 178.882 176.094 -0.165 0.000 1.053 63 V CA 1.440 63.630 62.300 -0.182 0.000 1.068 63 V CB -0.535 31.094 31.823 -0.324 0.000 0.689 63 V HN 0.713 nan 8.190 nan 0.000 0.462 64 A N -0.087 122.635 122.820 -0.163 0.000 2.019 64 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 64 A C 2.333 179.868 177.584 -0.081 0.000 1.164 64 A CA 2.271 54.237 52.037 -0.119 0.000 0.644 64 A CB -0.619 18.321 19.000 -0.100 0.000 0.805 64 A HN 0.624 nan 8.150 nan 0.000 0.449 65 Q N -0.111 119.646 119.800 -0.072 0.000 2.167 65 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 65 Q C 1.644 177.616 176.000 -0.048 0.000 0.970 65 Q CA 1.777 57.550 55.803 -0.051 0.000 0.855 65 Q CB -0.795 27.916 28.738 -0.044 0.000 0.911 65 Q HN 0.753 nan 8.270 nan 0.000 0.438 66 D N 0.599 120.965 120.400 -0.057 0.000 2.084 66 D HA -0.070 4.570 4.640 -0.001 0.000 0.196 66 D C 1.954 178.226 176.300 -0.046 0.000 0.985 66 D CA 1.124 55.095 54.000 -0.048 0.000 0.826 66 D CB -0.278 40.490 40.800 -0.052 0.000 0.978 66 D HN 0.480 nan 8.370 nan 0.000 0.456 67 L N 0.379 121.567 121.223 -0.057 0.000 2.129 67 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 67 L C 2.534 179.378 176.870 -0.042 0.000 1.087 67 L CA 0.765 55.573 54.840 -0.053 0.000 0.757 67 L CB -0.390 41.629 42.059 -0.067 0.000 0.896 67 L HN 0.143 nan 8.230 nan 0.000 0.434 68 C N -0.801 118.475 119.300 -0.040 0.000 2.440 68 C HA -0.159 4.301 4.460 -0.001 0.000 0.278 68 C C 3.022 177.998 174.990 -0.023 0.000 1.295 68 C CA 0.701 59.701 59.018 -0.030 0.000 1.738 68 C CB -0.637 27.086 27.740 -0.028 0.000 1.987 68 C HN 0.383 nan 8.230 nan 0.000 0.492 69 K N 0.009 120.394 120.400 -0.024 0.000 2.288 69 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 69 K C 0.737 177.327 176.600 -0.017 0.000 1.048 69 K CA 0.190 56.466 56.287 -0.018 0.000 0.956 69 K CB -0.510 31.979 32.500 -0.018 0.000 0.746 69 K HN 0.505 nan 8.250 nan 0.000 0.461 70 V N 1.182 121.084 119.914 -0.021 0.000 2.963 70 V HA 0.286 4.405 4.120 -0.001 0.000 0.306 70 V C 0.594 176.679 176.094 -0.014 0.000 1.077 70 V CA -0.510 61.779 62.300 -0.018 0.000 1.124 70 V CB 1.011 32.820 31.823 -0.024 0.000 0.987 70 V HN 0.429 nan 8.190 nan 0.000 0.487 71 A N 3.219 126.034 122.820 -0.009 0.000 2.343 71 A HA 0.600 4.919 4.320 -0.001 0.000 0.305 71 A C 1.101 178.681 177.584 -0.006 0.000 1.308 71 A CA 0.416 52.450 52.037 -0.005 0.000 0.949 71 A CB -0.377 18.623 19.000 0.000 0.000 1.148 71 A HN 1.934 nan 8.150 nan 0.000 0.545 72 G N 1.825 110.621 108.800 -0.007 0.000 2.183 72 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.168 72 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.168 72 G C -0.191 174.700 174.900 -0.015 0.000 1.008 72 G CA -0.141 44.954 45.100 -0.008 0.000 0.677 72 G HN 0.635 nan 8.290 nan 0.000 0.498 73 I N 1.970 122.529 120.570 -0.019 0.000 2.361 73 I HA 0.570 4.740 4.170 -0.001 0.000 0.282 73 I C 1.568 177.673 176.117 -0.020 0.000 1.075 73 I CA -0.296 60.988 61.300 -0.027 0.000 1.205 73 I CB 0.007 37.987 38.000 -0.034 0.000 1.406 73 I HN 0.150 nan 8.210 nan 0.000 0.481 74 A N 5.686 128.497 122.820 -0.015 0.000 1.834 74 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 74 A C 1.283 178.862 177.584 -0.008 0.000 1.203 74 A CA 1.350 53.385 52.037 -0.004 0.000 0.621 74 A CB -0.016 18.989 19.000 0.009 0.000 0.841 74 A HN 0.448 nan 8.150 nan 0.000 0.446 75 K N -0.955 119.432 120.400 -0.022 0.000 2.164 75 K HA 0.576 4.896 4.320 -0.001 0.000 0.258 75 K C -1.066 175.503 176.600 -0.052 0.000 0.951 75 K CA -0.454 55.814 56.287 -0.032 0.000 0.844 75 K CB 1.787 34.254 32.500 -0.054 0.000 1.099 75 K HN 0.209 nan 8.250 nan 0.000 0.435 76 V N 3.855 123.743 119.914 -0.042 0.000 2.275 76 V HA 0.308 4.427 4.120 -0.001 0.000 0.272 76 V C -0.351 175.717 176.094 -0.043 0.000 1.028 76 V CA -0.655 61.613 62.300 -0.052 0.000 0.810 76 V CB 0.396 32.191 31.823 -0.047 0.000 1.043 76 V HN 0.634 nan 8.190 nan 0.000 0.453 77 L N 5.141 126.329 121.223 -0.058 0.000 2.360 77 L HA 0.397 4.736 4.340 -0.001 0.000 0.276 77 L C -0.136 176.722 176.870 -0.021 0.000 1.121 77 L CA 0.085 54.907 54.840 -0.030 0.000 0.845 77 L CB 1.198 43.227 42.059 -0.051 0.000 1.143 77 L HN 0.325 nan 8.230 nan 0.000 0.452 78 V N 3.161 123.078 119.914 0.004 0.000 2.417 78 V HA 0.681 4.801 4.120 -0.001 0.000 0.291 78 V C 0.116 176.233 176.094 0.039 0.000 1.024 78 V CA -0.538 61.763 62.300 0.002 0.000 0.861 78 V CB 1.573 33.393 31.823 -0.004 0.000 0.985 78 V HN 0.811 nan 8.190 nan 0.000 0.436 79 A N 4.553 127.400 122.820 0.045 0.000 2.586 79 A HA 0.569 4.888 4.320 -0.001 0.000 0.320 79 A C -0.436 177.268 177.584 0.201 0.000 1.281 79 A CA -0.450 51.658 52.037 0.118 0.000 0.775 79 A CB 0.636 19.678 19.000 0.070 0.000 1.122 79 A HN 0.760 nan 8.150 nan 0.000 0.470 80 Q N 1.750 121.666 119.800 0.193 0.000 2.303 80 Q HA 0.412 4.751 4.340 -0.001 0.000 0.257 80 Q C -1.369 174.774 176.000 0.237 0.000 0.941 80 Q CA -0.290 55.632 55.803 0.198 0.000 0.931 80 Q CB 0.797 29.582 28.738 0.077 0.000 1.215 80 Q HN 0.802 nan 8.270 nan 0.000 0.437 81 H N 2.740 121.920 119.070 0.184 0.000 3.086 81 H HA 0.079 4.635 4.556 -0.001 0.000 0.353 81 H C -0.379 174.855 175.328 -0.156 0.000 1.134 81 H CA -0.481 55.505 56.048 -0.104 0.000 1.248 81 H CB 1.690 31.164 29.762 -0.480 0.000 1.878 81 H HN 0.724 nan 8.280 nan 0.000 0.527 82 D N 2.817 123.319 120.400 0.170 0.000 2.149 82 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 82 D C 2.027 178.353 176.300 0.043 0.000 1.001 82 D CA 1.156 55.218 54.000 0.102 0.000 0.849 82 D CB 0.178 41.026 40.800 0.081 0.000 0.939 82 D HN 0.272 nan 8.370 nan 0.000 0.449 83 V N 0.441 120.333 119.914 -0.036 0.000 2.688 83 V HA -0.252 3.867 4.120 -0.001 0.000 0.256 83 V C 1.162 177.127 176.094 -0.214 0.000 1.084 83 V CA 1.354 63.489 62.300 -0.276 0.000 1.103 83 V CB -0.568 30.856 31.823 -0.664 0.000 0.688 83 V HN 0.204 nan 8.190 nan 0.000 0.480 84 Y N 0.148 120.450 120.300 0.004 0.000 2.529 84 Y HA 0.232 4.782 4.550 -0.001 0.000 0.290 84 Y C 1.331 177.197 175.900 -0.057 0.000 1.177 84 Y CA -0.626 57.465 58.100 -0.014 0.000 1.305 84 Y CB -0.752 37.714 38.460 0.010 0.000 1.047 84 Y HN 0.154 nan 8.280 nan 0.000 0.522 85 K N 0.920 121.343 120.400 0.039 0.000 2.473 85 K HA 0.049 4.368 4.320 -0.001 0.000 0.277 85 K C 1.151 177.620 176.600 -0.218 0.000 1.052 85 K CA 1.121 57.336 56.287 -0.120 0.000 1.114 85 K CB -0.302 32.149 32.500 -0.083 0.000 0.869 85 K HN 0.635 nan 8.250 nan 0.000 0.481 86 G N 3.893 112.386 108.800 -0.512 0.000 2.160 86 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.251 86 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.251 86 G C 0.302 175.150 174.900 -0.086 0.000 1.008 86 G CA 0.157 44.945 45.100 -0.520 0.000 0.724 86 G HN 0.830 nan 8.290 nan 0.000 0.514 87 L N -1.622 119.564 121.223 -0.062 0.000 4.060 87 L HA -0.213 4.127 4.340 -0.001 0.000 0.467 87 L C 1.162 178.108 176.870 0.127 0.000 1.157 87 L CA 0.451 55.308 54.840 0.029 0.000 0.719 87 L CB -0.955 41.067 42.059 -0.062 0.000 1.606 87 L HN 0.442 nan 8.230 nan 0.000 0.822 88 L N 2.226 123.528 121.223 0.131 0.000 2.455 88 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 88 L C -0.577 176.345 176.870 0.086 0.000 1.174 88 L CA -1.310 53.602 54.840 0.120 0.000 0.869 88 L CB 0.234 42.366 42.059 0.121 0.000 1.130 88 L HN 0.032 nan 8.230 nan 0.000 0.474 89 P HA -0.062 nan 4.420 nan 0.000 0.242 89 P C 0.582 177.884 177.300 0.004 0.000 1.197 89 P CA 0.693 63.788 63.100 -0.009 0.000 0.765 89 P CB 0.371 32.033 31.700 -0.063 0.000 0.936 90 E N -0.235 119.981 120.200 0.027 0.000 2.170 90 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 90 E C 1.937 178.563 176.600 0.044 0.000 0.981 90 E CA 0.795 57.210 56.400 0.026 0.000 0.830 90 E CB -0.270 29.444 29.700 0.024 0.000 0.775 90 E HN 0.211 nan 8.360 nan 0.000 0.470 91 E N 0.479 120.726 120.200 0.079 0.000 2.021 91 E HA -0.007 4.342 4.350 -0.001 0.000 0.189 91 E C 2.153 178.847 176.600 0.156 0.000 0.980 91 E CA 0.648 57.130 56.400 0.137 0.000 0.803 91 E CB -0.311 29.527 29.700 0.230 0.000 0.766 91 E HN 0.264 nan 8.360 nan 0.000 0.449 92 L N 1.199 122.480 121.223 0.097 0.000 2.362 92 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 92 L C 2.331 179.199 176.870 -0.003 0.000 1.134 92 L CA 0.870 55.707 54.840 -0.004 0.000 0.807 92 L CB -0.704 41.328 42.059 -0.045 0.000 0.927 92 L HN 0.118 nan 8.230 nan 0.000 0.447 93 T N 0.811 115.368 114.554 0.005 0.000 2.643 93 T HA -0.069 4.280 4.350 -0.001 0.000 0.264 93 T C -0.385 174.324 174.700 0.014 0.000 1.045 93 T CA 1.591 63.687 62.100 -0.007 0.000 1.155 93 T CB -0.911 67.948 68.868 -0.014 0.000 0.863 93 T HN 0.299 nan 8.240 nan 0.000 0.420 94 P HA -0.013 nan 4.420 nan 0.000 0.221 94 P C 1.784 179.121 177.300 0.061 0.000 1.150 94 P CA 0.563 63.689 63.100 0.043 0.000 0.800 94 P CB -0.195 31.531 31.700 0.044 0.000 0.787 95 L N 0.310 121.576 121.223 0.071 0.000 1.990 95 L HA -0.163 4.177 4.340 -0.001 0.000 0.213 95 L C 2.311 179.215 176.870 0.056 0.000 1.072 95 L CA 1.988 56.873 54.840 0.075 0.000 0.755 95 L CB -1.480 40.599 42.059 0.033 0.000 0.889 95 L HN -0.078 nan 8.230 nan 0.000 0.432 96 I N -0.619 119.967 120.570 0.026 0.000 2.315 96 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 96 I C 2.458 178.611 176.117 0.060 0.000 1.117 96 I CA 0.728 62.041 61.300 0.022 0.000 1.404 96 I CB -0.091 37.894 38.000 -0.024 0.000 1.071 96 I HN 0.272 nan 8.210 nan 0.000 0.419 97 L N 0.413 121.668 121.223 0.054 0.000 2.093 97 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 97 L C 2.798 179.724 176.870 0.092 0.000 1.085 97 L CA 1.161 56.041 54.840 0.067 0.000 0.755 97 L CB -0.945 41.142 42.059 0.047 0.000 0.904 97 L HN 0.165 nan 8.230 nan 0.000 0.435 98 A N -0.100 122.775 122.820 0.091 0.000 2.070 98 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 98 A C 2.345 180.017 177.584 0.146 0.000 1.159 98 A CA 2.080 54.178 52.037 0.101 0.000 0.656 98 A CB -0.739 18.317 19.000 0.094 0.000 0.800 98 A HN 0.414 nan 8.150 nan 0.000 0.453 99 T N -0.686 113.985 114.554 0.195 0.000 2.851 99 T HA -0.092 4.258 4.350 -0.001 0.000 0.262 99 T C 2.074 177.009 174.700 0.392 0.000 1.043 99 T CA 1.516 63.818 62.100 0.337 0.000 1.140 99 T CB -0.167 68.896 68.868 0.326 0.000 0.872 99 T HN 0.612 nan 8.240 nan 0.000 0.446 100 Q N 1.645 121.627 119.800 0.304 0.000 2.167 100 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 100 Q C 2.086 178.182 176.000 0.161 0.000 0.970 100 Q CA 1.604 57.582 55.803 0.291 0.000 0.855 100 Q CB -0.202 28.673 28.738 0.228 0.000 0.911 100 Q HN 0.323 nan 8.270 nan 0.000 0.438 101 K N -0.210 120.261 120.400 0.119 0.000 2.026 101 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 101 K C 2.137 178.748 176.600 0.018 0.000 1.048 101 K CA 1.585 57.910 56.287 0.062 0.000 0.929 101 K CB -0.064 32.465 32.500 0.047 0.000 0.713 101 K HN 0.397 nan 8.250 nan 0.000 0.439 102 Q N -1.059 118.744 119.800 0.005 0.000 2.297 102 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 102 Q C 0.920 176.681 176.000 -0.398 0.000 0.962 102 Q CA 1.196 56.894 55.803 -0.176 0.000 0.879 102 Q CB 0.269 28.892 28.738 -0.191 0.000 0.947 102 Q HN 0.212 nan 8.270 nan 0.000 0.462 103 F N -0.777 119.104 119.950 -0.115 0.000 2.747 103 F HA 0.264 4.791 4.527 -0.001 0.000 0.305 103 F C 0.289 175.882 175.800 -0.344 0.000 1.065 103 F CA -0.268 57.550 58.000 -0.302 0.000 1.230 103 F CB 0.564 39.176 39.000 -0.647 0.000 1.027 103 F HN -0.090 nan 8.300 nan 0.000 0.607 104 N N 1.339 120.005 118.700 -0.056 0.000 2.699 104 N HA -0.222 4.517 4.740 -0.001 0.000 0.257 104 N C -1.103 174.328 175.510 -0.132 0.000 1.077 104 N CA 0.107 53.154 53.050 -0.005 0.000 0.702 104 N CB -1.057 37.516 38.487 0.142 0.000 0.886 104 N HN 0.212 nan 8.380 nan 0.000 0.549 105 Y N -0.314 120.010 120.300 0.040 0.000 2.314 105 Y HA 0.046 4.595 4.550 -0.001 0.000 0.334 105 Y C 2.340 178.212 175.900 -0.048 0.000 1.266 105 Y CA 0.579 58.663 58.100 -0.026 0.000 1.391 105 Y CB 0.560 39.023 38.460 0.004 0.000 1.306 105 Y HN 0.191 nan 8.280 nan 0.000 0.558 106 T N -2.455 112.185 114.554 0.143 0.000 2.937 106 T HA 0.043 4.393 4.350 -0.001 0.000 0.260 106 T C -0.047 174.692 174.700 0.066 0.000 1.051 106 T CA 0.860 63.032 62.100 0.120 0.000 1.141 106 T CB -0.241 68.784 68.868 0.262 0.000 0.879 106 T HN 0.524 nan 8.240 nan 0.000 0.459 107 H N -0.053 119.098 119.070 0.134 0.000 2.637 107 H HA 0.742 5.297 4.556 -0.001 0.000 0.363 107 H C -0.886 174.432 175.328 -0.016 0.000 1.131 107 H CA -1.203 54.936 56.048 0.152 0.000 1.183 107 H CB 1.577 31.486 29.762 0.246 0.000 1.637 107 H HN 0.196 nan 8.280 nan 0.000 0.531 108 I N 2.494 123.055 120.570 -0.014 0.000 2.571 108 I HA 0.383 4.553 4.170 -0.001 0.000 0.286 108 I C -0.626 175.237 176.117 -0.424 0.000 1.134 108 I CA -0.708 60.462 61.300 -0.218 0.000 1.052 108 I CB 1.148 39.050 38.000 -0.163 0.000 1.237 108 I HN 0.710 nan 8.210 nan 0.000 0.435 109 C N 3.685 122.658 119.300 -0.544 0.000 3.318 109 C HA 1.065 5.524 4.460 -0.001 0.000 0.329 109 C C -0.488 174.230 174.990 -0.454 0.000 1.449 109 C CA -0.245 58.306 59.018 -0.778 0.000 1.397 109 C CB 1.439 28.288 27.740 -1.486 0.000 1.810 109 C HN 1.139 nan 8.230 nan 0.000 0.449 110 A N -0.095 122.487 122.820 -0.397 0.000 2.581 110 A HA 0.874 5.193 4.320 -0.001 0.000 0.290 110 A C -0.183 177.310 177.584 -0.152 0.000 1.119 110 A CA 0.111 52.026 52.037 -0.203 0.000 0.670 110 A CB 0.336 19.265 19.000 -0.118 0.000 1.280 110 A HN 2.555 nan 8.150 nan 0.000 0.425 111 G N -0.199 108.567 108.800 -0.057 0.000 2.406 111 G HA2 0.580 4.540 3.960 -0.001 0.000 0.251 111 G HA3 0.580 4.540 3.960 -0.001 0.000 0.251 111 G C 0.571 175.465 174.900 -0.010 0.000 1.271 111 G CA 0.377 45.463 45.100 -0.024 0.000 0.859 111 G HN 1.861 nan 8.290 nan 0.000 0.540 112 A N 2.476 125.292 122.820 -0.006 0.000 2.900 112 A HA 0.458 4.778 4.320 -0.001 0.000 0.246 112 A C 1.432 179.023 177.584 0.012 0.000 1.725 112 A CA 0.291 52.323 52.037 -0.007 0.000 1.400 112 A CB -0.933 18.073 19.000 0.010 0.000 0.973 112 A HN 1.111 nan 8.150 nan 0.000 0.635 113 S N -0.446 115.272 115.700 0.029 0.000 2.694 113 S HA 0.623 5.092 4.470 -0.001 0.000 0.278 113 S C 1.490 176.107 174.600 0.030 0.000 1.152 113 S CA -0.010 58.217 58.200 0.045 0.000 1.010 113 S CB 0.936 64.183 63.200 0.080 0.000 1.104 113 S HN 1.031 nan 8.310 nan 0.000 0.547 114 A N 0.286 123.132 122.820 0.043 0.000 1.940 114 A HA 0.019 4.339 4.320 -0.001 0.000 0.219 114 A C 1.898 179.499 177.584 0.027 0.000 1.176 114 A CA 1.795 53.849 52.037 0.029 0.000 0.631 114 A CB -1.262 17.764 19.000 0.043 0.000 0.814 114 A HN 0.966 nan 8.150 nan 0.000 0.446 115 F N 1.028 120.951 119.950 -0.044 0.000 2.060 115 F HA 0.030 4.557 4.527 -0.001 0.000 0.295 115 F C 2.271 178.028 175.800 -0.071 0.000 1.120 115 F CA 1.756 59.719 58.000 -0.062 0.000 1.205 115 F CB -0.898 38.050 39.000 -0.086 0.000 0.986 115 F HN 0.164 nan 8.300 nan 0.000 0.470 116 G N 0.229 108.848 108.800 -0.303 0.000 2.418 116 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 116 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 116 G C 1.725 176.433 174.900 -0.322 0.000 1.158 116 G CA 0.922 45.786 45.100 -0.393 0.000 0.771 116 G HN 0.382 nan 8.290 nan 0.000 0.545 117 K N -0.039 120.247 120.400 -0.190 0.000 2.097 117 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 117 K C 2.276 178.781 176.600 -0.160 0.000 1.049 117 K CA 1.158 57.361 56.287 -0.140 0.000 0.933 117 K CB -0.232 32.221 32.500 -0.077 0.000 0.717 117 K HN 0.403 nan 8.250 nan 0.000 0.442 118 N N 0.346 118.931 118.700 -0.192 0.000 2.106 118 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 118 N C 1.807 177.187 175.510 -0.217 0.000 1.029 118 N CA 0.576 53.524 53.050 -0.171 0.000 0.848 118 N CB 0.091 38.492 38.487 -0.142 0.000 1.007 118 N HN 0.011 nan 8.380 nan 0.000 0.423 119 L N 1.216 122.220 121.223 -0.366 0.000 2.044 119 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 119 L C 1.855 178.578 176.870 -0.246 0.000 1.075 119 L CA 1.332 55.961 54.840 -0.352 0.000 0.747 119 L CB -0.683 41.015 42.059 -0.602 0.000 0.903 119 L HN 0.217 nan 8.230 nan 0.000 0.435 120 L N -0.255 120.817 121.223 -0.252 0.000 2.109 120 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 120 L C -0.250 176.541 176.870 -0.132 0.000 1.086 120 L CA 0.793 55.517 54.840 -0.193 0.000 0.760 120 L CB -1.786 40.149 42.059 -0.206 0.000 0.910 120 L HN 0.234 nan 8.230 nan 0.000 0.437 121 P HA -0.168 nan 4.420 nan 0.000 0.220 121 P C 1.449 178.708 177.300 -0.069 0.000 1.148 121 P CA 1.216 64.267 63.100 -0.082 0.000 0.803 121 P CB -0.078 31.579 31.700 -0.073 0.000 0.782 122 R N 0.001 120.455 120.500 -0.077 0.000 2.075 122 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 122 R C 1.898 178.167 176.300 -0.051 0.000 1.126 122 R CA 1.291 57.356 56.100 -0.058 0.000 0.963 122 R CB -0.795 29.470 30.300 -0.058 0.000 0.858 122 R HN 0.003 nan 8.270 nan 0.000 0.435 123 V N 1.318 121.192 119.914 -0.067 0.000 2.231 123 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 123 V C 2.559 178.629 176.094 -0.041 0.000 1.054 123 V CA 2.076 64.343 62.300 -0.056 0.000 1.015 123 V CB -1.097 30.679 31.823 -0.080 0.000 0.638 123 V HN 0.527 nan 8.190 nan 0.000 0.444 124 A N 0.288 123.079 122.820 -0.049 0.000 1.881 124 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 124 A C 2.436 180.007 177.584 -0.022 0.000 1.215 124 A CA 3.141 55.158 52.037 -0.034 0.000 0.648 124 A CB -1.166 17.811 19.000 -0.038 0.000 0.832 124 A HN 0.709 nan 8.150 nan 0.000 0.455 125 A N -1.356 121.449 122.820 -0.025 0.000 1.933 125 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 125 A C 2.067 179.645 177.584 -0.011 0.000 1.175 125 A CA 2.311 54.338 52.037 -0.017 0.000 0.628 125 A CB -0.361 18.627 19.000 -0.020 0.000 0.814 125 A HN 0.411 nan 8.150 nan 0.000 0.444 126 K N -0.177 120.216 120.400 -0.012 0.000 2.057 126 K HA 0.097 4.417 4.320 -0.001 0.000 0.206 126 K C 1.624 178.225 176.600 0.003 0.000 1.050 126 K CA 1.069 57.354 56.287 -0.003 0.000 0.935 126 K CB -0.412 32.086 32.500 -0.003 0.000 0.715 126 K HN 0.509 nan 8.250 nan 0.000 0.439 127 L N 0.598 121.822 121.223 0.001 0.000 2.492 127 L HA 0.028 4.367 4.340 -0.001 0.000 0.223 127 L C -0.259 176.615 176.870 0.007 0.000 1.132 127 L CA 0.360 55.205 54.840 0.008 0.000 0.850 127 L CB -0.378 41.687 42.059 0.010 0.000 0.966 127 L HN 0.313 nan 8.230 nan 0.000 0.454 128 E N -0.226 119.974 120.200 0.001 0.000 2.442 128 E HA -0.161 4.189 4.350 -0.001 0.000 0.256 128 E C -0.426 176.175 176.600 0.002 0.000 1.095 128 E CA 0.328 56.729 56.400 0.002 0.000 0.747 128 E CB -2.137 27.566 29.700 0.005 0.000 1.310 128 E HN 0.382 nan 8.360 nan 0.000 0.396 129 V N -3.359 116.554 119.914 -0.001 0.000 2.769 129 V HA 0.858 4.978 4.120 -0.001 0.000 0.312 129 V C 0.313 176.404 176.094 -0.005 0.000 1.061 129 V CA -0.556 61.744 62.300 -0.000 0.000 0.931 129 V CB 2.131 33.954 31.823 0.000 0.000 1.010 129 V HN 0.290 nan 8.190 nan 0.000 0.433 130 A N 5.291 128.110 122.820 -0.001 0.000 2.451 130 A HA 0.712 5.031 4.320 -0.001 0.000 0.266 130 A C -1.883 175.695 177.584 -0.010 0.000 1.119 130 A CA -0.974 51.060 52.037 -0.005 0.000 0.786 130 A CB -0.498 18.504 19.000 0.003 0.000 1.061 130 A HN 0.862 nan 8.150 nan 0.000 0.503 131 P HA 0.614 nan 4.420 nan 0.000 0.281 131 P C -0.921 176.359 177.300 -0.034 0.000 1.264 131 P CA -0.459 62.624 63.100 -0.029 0.000 0.824 131 P CB 1.095 32.769 31.700 -0.044 0.000 1.092 132 I N 0.306 120.846 120.570 -0.050 0.000 2.406 132 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 132 I C 0.167 176.259 176.117 -0.040 0.000 0.999 132 I CA -0.219 61.041 61.300 -0.067 0.000 1.124 132 I CB 1.663 39.550 38.000 -0.188 0.000 1.289 132 I HN 0.124 nan 8.210 nan 0.000 0.441 133 S N 3.889 119.575 115.700 -0.024 0.000 2.462 133 S HA 0.323 4.792 4.470 -0.001 0.000 0.294 133 S C 0.118 174.727 174.600 0.015 0.000 1.144 133 S CA -0.244 57.948 58.200 -0.013 0.000 1.088 133 S CB 0.979 64.166 63.200 -0.021 0.000 1.009 133 S HN 0.785 nan 8.310 nan 0.000 0.484 134 D N 0.929 121.347 120.400 0.030 0.000 3.051 134 D HA -0.153 4.487 4.640 -0.001 0.000 0.218 134 D C 0.133 176.498 176.300 0.110 0.000 1.129 134 D CA 0.506 54.542 54.000 0.059 0.000 0.868 134 D CB -1.637 39.189 40.800 0.042 0.000 1.100 134 D HN 0.740 nan 8.370 nan 0.000 0.429 135 I N -1.577 119.075 120.570 0.136 0.000 2.932 135 I HA 0.038 4.208 4.170 -0.001 0.000 0.295 135 I C 1.977 178.276 176.117 0.304 0.000 1.227 135 I CA 0.046 61.465 61.300 0.200 0.000 1.429 135 I CB 0.435 38.561 38.000 0.210 0.000 1.339 135 I HN 0.116 nan 8.210 nan 0.000 0.589 136 I N 1.877 122.605 120.570 0.263 0.000 4.323 136 I HA 0.698 4.868 4.170 -0.001 0.000 0.328 136 I C 0.710 176.855 176.117 0.047 0.000 1.310 136 I CA 0.202 61.615 61.300 0.189 0.000 1.186 136 I CB 0.311 38.361 38.000 0.084 0.000 1.130 136 I HN 0.773 nan 8.210 nan 0.000 0.411 137 A N 1.120 124.041 122.820 0.168 0.000 2.533 137 A HA 0.876 5.196 4.320 -0.001 0.000 0.293 137 A C -1.374 176.372 177.584 0.268 0.000 1.228 137 A CA -0.576 51.527 52.037 0.111 0.000 0.689 137 A CB 1.344 20.353 19.000 0.016 0.000 1.303 137 A HN 0.163 nan 8.150 nan 0.000 0.444 138 I N 0.872 121.545 120.570 0.172 0.000 2.563 138 I HA 0.201 4.371 4.170 -0.001 0.000 0.281 138 I C 0.587 176.685 176.117 -0.031 0.000 1.110 138 I CA -0.398 60.952 61.300 0.082 0.000 1.073 138 I CB 1.924 40.003 38.000 0.133 0.000 1.215 138 I HN 0.793 nan 8.210 nan 0.000 0.460 139 K N 2.468 122.812 120.400 -0.094 0.000 2.097 139 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 139 K C 0.834 177.358 176.600 -0.127 0.000 1.049 139 K CA 1.235 57.465 56.287 -0.094 0.000 0.933 139 K CB 0.095 32.541 32.500 -0.089 0.000 0.717 139 K HN 0.770 nan 8.250 nan 0.000 0.442 140 S N -2.119 113.444 115.700 -0.228 0.000 2.683 140 S HA 0.188 4.657 4.470 -0.001 0.000 0.269 140 S C -2.783 171.613 174.600 -0.341 0.000 1.165 140 S CA -1.089 56.984 58.200 -0.210 0.000 0.840 140 S CB 1.407 64.518 63.200 -0.148 0.000 1.169 140 S HN -0.273 nan 8.310 nan 0.000 0.490 141 P HA 0.054 nan 4.420 nan 0.000 0.228 141 P C 0.432 177.692 177.300 -0.066 0.000 1.151 141 P CA 1.393 64.446 63.100 -0.078 0.000 0.770 141 P CB -0.214 31.502 31.700 0.028 0.000 0.786 142 D N -3.066 117.181 120.400 -0.255 0.000 2.469 142 D HA 0.035 4.674 4.640 -0.001 0.000 0.213 142 D C -0.339 175.712 176.300 -0.415 0.000 1.135 142 D CA 0.250 54.121 54.000 -0.214 0.000 0.834 142 D CB -0.076 40.681 40.800 -0.071 0.000 1.009 142 D HN -0.065 nan 8.370 nan 0.000 0.507 143 T N 0.871 114.992 114.554 -0.722 0.000 2.847 143 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 143 T C -0.881 173.351 174.700 -0.779 0.000 0.998 143 T CA -0.480 61.297 62.100 -0.538 0.000 0.967 143 T CB 0.735 69.450 68.868 -0.255 0.000 0.954 143 T HN -0.083 nan 8.240 nan 0.000 0.441 144 F N 0.913 120.826 119.950 -0.061 0.000 2.593 144 F HA 0.757 5.284 4.527 -0.000 0.000 0.320 144 F C -0.253 175.542 175.800 -0.009 0.000 1.060 144 F CA -1.362 56.606 58.000 -0.053 0.000 0.940 144 F CB 1.558 40.492 39.000 -0.111 0.000 1.268 144 F HN 0.156 nan 8.300 nan 0.000 0.475 145 V N 2.378 122.420 119.914 0.213 0.000 2.448 145 V HA 0.655 4.775 4.120 -0.001 0.000 0.295 145 V C -0.351 175.826 176.094 0.138 0.000 1.025 145 V CA -0.763 61.617 62.300 0.134 0.000 0.859 145 V CB 1.635 33.511 31.823 0.088 0.000 0.988 145 V HN 0.859 nan 8.190 nan 0.000 0.431 146 R N 1.963 122.527 120.500 0.107 0.000 2.987 146 R HA 0.860 5.199 4.340 -0.001 0.000 0.248 146 R C -0.557 175.787 176.300 0.074 0.000 1.264 146 R CA -0.720 55.435 56.100 0.092 0.000 1.026 146 R CB 1.843 32.190 30.300 0.078 0.000 1.286 146 R HN 0.577 nan 8.270 nan 0.000 0.483 147 T N -0.688 113.905 114.554 0.066 0.000 2.888 147 T HA 0.672 5.021 4.350 -0.001 0.000 0.284 147 T C 0.264 174.999 174.700 0.060 0.000 1.017 147 T CA -0.832 61.306 62.100 0.064 0.000 1.022 147 T CB 0.911 69.813 68.868 0.058 0.000 1.013 147 T HN 0.626 nan 8.240 nan 0.000 0.465 148 I N -0.989 119.635 120.570 0.090 0.000 3.264 148 I HA 0.622 4.791 4.170 -0.001 0.000 0.315 148 I C -1.086 175.140 176.117 0.182 0.000 1.154 148 I CA -2.018 59.330 61.300 0.081 0.000 0.962 148 I CB 1.392 39.450 38.000 0.096 0.000 1.265 148 I HN 0.795 nan 8.210 nan 0.000 0.463 149 Y N 2.554 122.860 120.300 0.009 0.000 3.001 149 Y HA -0.115 4.434 4.550 -0.001 0.000 0.187 149 Y C 1.123 177.026 175.900 0.006 0.000 1.462 149 Y CA 0.931 59.035 58.100 0.006 0.000 0.936 149 Y CB -1.641 36.821 38.460 0.004 0.000 1.337 149 Y HN 1.163 nan 8.280 nan 0.000 0.428 150 A N -0.180 122.684 122.820 0.072 0.000 2.748 150 A HA 0.009 4.328 4.320 -0.001 0.000 0.297 150 A C 1.896 179.517 177.584 0.061 0.000 1.508 150 A CA 1.744 53.814 52.037 0.054 0.000 0.799 150 A CB -1.667 17.364 19.000 0.052 0.000 1.011 150 A HN 2.621 nan 8.150 nan 0.000 0.500 151 G N -1.800 107.043 108.800 0.071 0.000 2.198 151 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 151 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 151 G C 0.277 175.216 174.900 0.066 0.000 1.025 151 G CA 0.894 46.033 45.100 0.065 0.000 0.769 151 G HN 1.054 nan 8.290 nan 0.000 0.507 152 N N 0.205 118.960 118.700 0.092 0.000 2.412 152 N HA 0.489 5.228 4.740 -0.001 0.000 0.184 152 N C 0.961 176.497 175.510 0.044 0.000 1.101 152 N CA 1.108 54.193 53.050 0.058 0.000 0.881 152 N CB 0.419 38.937 38.487 0.051 0.000 0.969 152 N HN 1.013 nan 8.380 nan 0.000 0.459 153 A N -0.331 122.538 122.820 0.082 0.000 2.485 153 A HA 0.755 5.074 4.320 -0.001 0.000 0.292 153 A C -1.510 176.117 177.584 0.070 0.000 1.147 153 A CA -0.510 51.565 52.037 0.063 0.000 0.750 153 A CB 1.089 20.136 19.000 0.079 0.000 1.331 153 A HN 0.056 nan 8.150 nan 0.000 0.419 154 L N 0.747 122.002 121.223 0.054 0.000 2.345 154 L HA 0.421 4.760 4.340 -0.001 0.000 0.274 154 L C -0.319 176.584 176.870 0.056 0.000 0.999 154 L CA -0.050 54.822 54.840 0.054 0.000 0.849 154 L CB 1.173 43.256 42.059 0.039 0.000 1.220 154 L HN 0.787 nan 8.230 nan 0.000 0.422 155 C N 2.493 121.834 119.300 0.069 0.000 2.463 155 C HA 0.793 5.252 4.460 -0.001 0.000 0.380 155 C C 0.373 175.402 174.990 0.065 0.000 1.264 155 C CA -0.026 59.032 59.018 0.067 0.000 2.161 155 C CB 0.415 28.201 27.740 0.075 0.000 2.515 155 C HN 0.861 nan 8.230 nan 0.000 0.565 156 T N 4.707 119.295 114.554 0.057 0.000 2.841 156 T HA 0.568 4.918 4.350 -0.001 0.000 0.285 156 T C -0.974 173.760 174.700 0.056 0.000 0.991 156 T CA -0.393 61.741 62.100 0.056 0.000 0.966 156 T CB 1.400 70.287 68.868 0.032 0.000 0.962 156 T HN 0.592 nan 8.240 nan 0.000 0.438 157 V N 3.034 122.996 119.914 0.081 0.000 2.483 157 V HA 0.492 4.611 4.120 -0.001 0.000 0.297 157 V C 0.098 176.236 176.094 0.074 0.000 1.027 157 V CA -1.072 61.281 62.300 0.090 0.000 0.855 157 V CB 1.800 33.700 31.823 0.129 0.000 0.995 157 V HN 0.842 nan 8.190 nan 0.000 0.424 158 K N 4.000 124.422 120.400 0.038 0.000 2.265 158 K HA 0.306 4.626 4.320 -0.001 0.000 0.242 158 K C 0.085 176.711 176.600 0.042 0.000 1.137 158 K CA -0.330 55.964 56.287 0.011 0.000 1.082 158 K CB 0.115 32.610 32.500 -0.008 0.000 1.731 158 K HN 0.885 nan 8.250 nan 0.000 0.392 159 C N 3.116 122.473 119.300 0.095 0.000 2.611 159 C HA 0.094 4.553 4.460 -0.001 0.000 0.416 159 C C 0.296 175.323 174.990 0.062 0.000 1.366 159 C CA 0.054 59.133 59.018 0.102 0.000 1.761 159 C CB -0.343 27.510 27.740 0.189 0.000 2.619 159 C HN 0.801 nan 8.230 nan 0.000 0.606 160 D N 3.263 123.688 120.400 0.042 0.000 2.696 160 D HA 0.148 4.787 4.640 -0.001 0.000 0.269 160 D C 0.073 176.387 176.300 0.024 0.000 1.319 160 D CA -0.062 53.954 54.000 0.028 0.000 0.826 160 D CB 0.359 41.171 40.800 0.021 0.000 1.086 160 D HN 0.702 nan 8.370 nan 0.000 0.481 161 E N 0.555 120.768 120.200 0.023 0.000 2.349 161 E HA 0.049 4.398 4.350 -0.001 0.000 0.265 161 E C 1.298 177.903 176.600 0.007 0.000 1.064 161 E CA -0.209 56.200 56.400 0.014 0.000 0.886 161 E CB 1.688 31.393 29.700 0.009 0.000 1.036 161 E HN -0.193 nan 8.360 nan 0.000 0.413 162 K N 0.184 120.593 120.400 0.015 0.000 2.173 162 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 162 K C 0.881 177.485 176.600 0.006 0.000 1.046 162 K CA 0.879 57.179 56.287 0.022 0.000 0.929 162 K CB -0.385 32.135 32.500 0.032 0.000 0.720 162 K HN 0.405 nan 8.250 nan 0.000 0.453 163 V N 0.440 120.349 119.914 -0.008 0.000 2.656 163 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 163 V C -0.962 175.094 176.094 -0.064 0.000 1.051 163 V CA -1.478 60.805 62.300 -0.029 0.000 0.893 163 V CB 1.981 33.807 31.823 0.006 0.000 0.999 163 V HN 0.006 nan 8.190 nan 0.000 0.426 164 K N 2.741 123.048 120.400 -0.157 0.000 2.293 164 K HA 0.721 5.040 4.320 -0.001 0.000 0.267 164 K C -0.941 175.715 176.600 0.093 0.000 1.010 164 K CA -0.288 55.939 56.287 -0.100 0.000 0.875 164 K CB 1.775 34.069 32.500 -0.343 0.000 1.106 164 K HN 0.563 nan 8.250 nan 0.000 0.450 165 V N 4.827 124.807 119.914 0.109 0.000 2.487 165 V HA 0.708 4.828 4.120 -0.001 0.000 0.298 165 V C -0.867 175.286 176.094 0.099 0.000 1.028 165 V CA -0.917 61.404 62.300 0.034 0.000 0.860 165 V CB 0.255 32.052 31.823 -0.044 0.000 0.991 165 V HN 0.700 nan 8.190 nan 0.000 0.427 166 F N 1.597 121.416 119.950 -0.218 0.000 2.725 166 F HA 0.805 5.332 4.527 -0.001 0.000 0.309 166 F C -0.382 175.297 175.800 -0.201 0.000 1.132 166 F CA -0.870 56.969 58.000 -0.268 0.000 0.957 166 F CB 0.971 39.678 39.000 -0.489 0.000 1.286 166 F HN 0.484 nan 8.300 nan 0.000 0.440 167 S N 0.695 116.341 115.700 -0.090 0.000 2.747 167 S HA 0.947 5.417 4.470 -0.001 0.000 0.300 167 S C -1.256 173.357 174.600 0.021 0.000 1.121 167 S CA -0.726 57.402 58.200 -0.120 0.000 0.995 167 S CB 1.935 65.075 63.200 -0.100 0.000 1.113 167 S HN 0.974 nan 8.310 nan 0.000 0.547 168 V N 1.398 121.310 119.914 -0.004 0.000 2.569 168 V HA 0.496 4.615 4.120 -0.001 0.000 0.301 168 V C -0.124 176.024 176.094 0.090 0.000 1.044 168 V CA -0.838 61.489 62.300 0.046 0.000 0.874 168 V CB 1.414 33.166 31.823 -0.118 0.000 1.002 168 V HN 0.983 nan 8.190 nan 0.000 0.424 169 R N 2.984 123.592 120.500 0.180 0.000 2.480 169 R HA 0.234 4.573 4.340 -0.001 0.000 0.303 169 R C 1.418 177.851 176.300 0.222 0.000 0.985 169 R CA 1.108 57.312 56.100 0.175 0.000 1.051 169 R CB 0.655 31.058 30.300 0.172 0.000 0.935 169 R HN 0.889 nan 8.270 nan 0.000 0.410 170 G N 2.005 110.892 108.800 0.145 0.000 2.433 170 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 170 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 170 G C 0.875 175.876 174.900 0.168 0.000 1.186 170 G CA 1.066 46.249 45.100 0.138 0.000 0.779 170 G HN 0.745 nan 8.290 nan 0.000 0.543 171 T N -1.784 112.848 114.554 0.129 0.000 3.252 171 T HA 0.265 4.615 4.350 -0.001 0.000 0.250 171 T C 1.923 176.675 174.700 0.086 0.000 1.123 171 T CA 0.876 63.037 62.100 0.101 0.000 1.006 171 T CB 0.430 69.345 68.868 0.079 0.000 0.992 171 T HN 0.068 nan 8.240 nan 0.000 0.547 172 S N 0.205 115.985 115.700 0.134 0.000 2.528 172 S HA 0.387 4.857 4.470 -0.001 0.000 0.219 172 S C -0.147 174.261 174.600 -0.320 0.000 0.985 172 S CA -0.118 58.061 58.200 -0.036 0.000 0.914 172 S CB -0.122 63.092 63.200 0.022 0.000 0.776 172 S HN 0.598 nan 8.310 nan 0.000 0.526 173 F N 0.818 120.796 119.950 0.046 0.000 2.654 173 F HA 0.443 4.969 4.527 -0.000 0.000 0.334 173 F C -0.728 175.088 175.800 0.028 0.000 1.078 173 F CA -1.558 56.466 58.000 0.040 0.000 0.986 173 F CB 1.035 40.063 39.000 0.048 0.000 1.362 173 F HN -0.157 nan 8.300 nan 0.000 0.498 174 D N 0.619 121.149 120.400 0.217 0.000 2.175 174 D HA 0.504 5.143 4.640 -0.001 0.000 0.248 174 D C -0.588 175.777 176.300 0.109 0.000 1.047 174 D CA -0.490 53.580 54.000 0.117 0.000 0.883 174 D CB 1.378 42.222 40.800 0.075 0.000 1.180 174 D HN 0.670 nan 8.370 nan 0.000 0.438 175 A N 1.498 124.360 122.820 0.069 0.000 2.491 175 A HA 0.492 4.812 4.320 -0.001 0.000 0.261 175 A C 0.564 178.169 177.584 0.037 0.000 1.101 175 A CA -0.423 51.642 52.037 0.046 0.000 0.772 175 A CB -0.289 18.730 19.000 0.030 0.000 1.043 175 A HN 0.662 nan 8.150 nan 0.000 0.501 176 A N 2.710 125.549 122.820 0.030 0.000 2.346 176 A HA 0.577 4.896 4.320 -0.001 0.000 0.252 176 A C 1.011 178.601 177.584 0.011 0.000 1.089 176 A CA 0.132 52.182 52.037 0.021 0.000 0.797 176 A CB -0.116 18.893 19.000 0.015 0.000 1.047 176 A HN 2.252 nan 8.150 nan 0.000 0.494 177 A N 0.753 123.578 122.820 0.008 0.000 2.548 177 A HA 0.362 4.681 4.320 -0.001 0.000 0.247 177 A C 1.588 179.171 177.584 -0.002 0.000 1.067 177 A CA 0.613 52.651 52.037 0.003 0.000 0.757 177 A CB -0.457 18.545 19.000 0.002 0.000 0.996 177 A HN 1.715 nan 8.150 nan 0.000 0.504 178 T N 0.605 115.157 114.554 -0.004 0.000 2.821 178 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 178 T C 0.995 175.689 174.700 -0.011 0.000 1.046 178 T CA 1.442 63.537 62.100 -0.009 0.000 1.139 178 T CB -0.535 68.327 68.868 -0.009 0.000 0.871 178 T HN 1.311 nan 8.240 nan 0.000 0.454 179 S N -1.123 114.572 115.700 -0.008 0.000 2.704 179 S HA 0.822 5.292 4.470 -0.001 0.000 0.305 179 S C 0.744 175.341 174.600 -0.006 0.000 1.107 179 S CA -0.127 58.068 58.200 -0.008 0.000 0.993 179 S CB 1.693 64.888 63.200 -0.007 0.000 1.110 179 S HN 1.031 nan 8.310 nan 0.000 0.534 180 G N 0.314 109.110 108.800 -0.005 0.000 1.745 180 G HA2 0.259 4.219 3.960 -0.001 0.000 0.063 180 G HA3 0.259 4.219 3.960 -0.001 0.000 0.063 180 G C 0.260 175.158 174.900 -0.003 0.000 1.838 180 G CA -0.099 44.999 45.100 -0.003 0.000 1.210 180 G HN 1.398 nan 8.290 nan 0.000 0.375 181 G N 0.520 109.317 108.800 -0.004 0.000 2.476 181 G HA2 0.631 4.590 3.960 -0.001 0.000 0.286 181 G HA3 0.631 4.590 3.960 -0.001 0.000 0.286 181 G C 0.196 175.092 174.900 -0.006 0.000 1.177 181 G CA 1.128 46.226 45.100 -0.004 0.000 0.870 181 G HN 1.667 nan 8.290 nan 0.000 0.528 182 S N -0.958 114.739 115.700 -0.005 0.000 2.503 182 S HA 0.813 5.282 4.470 -0.001 0.000 0.301 182 S C -0.417 174.180 174.600 -0.005 0.000 1.087 182 S CA -0.290 57.906 58.200 -0.006 0.000 1.042 182 S CB 2.071 65.268 63.200 -0.004 0.000 1.043 182 S HN 1.658 nan 8.310 nan 0.000 0.489 183 A N 2.265 125.080 122.820 -0.008 0.000 2.381 183 A HA 0.747 5.067 4.320 -0.001 0.000 0.299 183 A C 0.193 177.774 177.584 -0.006 0.000 1.049 183 A CA -0.700 51.332 52.037 -0.008 0.000 0.715 183 A CB 1.131 20.121 19.000 -0.016 0.000 1.222 183 A HN 1.594 nan 8.150 nan 0.000 0.428 184 S N 1.659 117.360 115.700 0.002 0.000 2.569 184 S HA 0.436 4.905 4.470 -0.001 0.000 0.274 184 S C 0.356 174.957 174.600 0.002 0.000 1.353 184 S CA 0.358 58.562 58.200 0.007 0.000 1.023 184 S CB 0.418 63.629 63.200 0.019 0.000 0.876 184 S HN 1.951 nan 8.310 nan 0.000 0.540 185 S N 0.289 115.992 115.700 0.006 0.000 2.789 185 S HA 0.437 4.907 4.470 -0.001 0.000 0.286 185 S C -0.787 173.824 174.600 0.019 0.000 1.153 185 S CA -0.984 57.217 58.200 0.003 0.000 1.084 185 S CB 0.694 63.888 63.200 -0.009 0.000 1.036 185 S HN 0.900 nan 8.310 nan 0.000 0.484 186 E N 1.904 122.124 120.200 0.034 0.000 2.222 186 E HA 0.519 4.868 4.350 -0.001 0.000 0.272 186 E C -0.756 175.879 176.600 0.059 0.000 0.982 186 E CA -1.142 55.293 56.400 0.058 0.000 0.842 186 E CB 0.871 30.632 29.700 0.101 0.000 1.144 186 E HN 0.316 nan 8.360 nan 0.000 0.397 187 K N 0.917 121.355 120.400 0.063 0.000 2.451 187 K HA 0.211 4.531 4.320 -0.001 0.000 0.280 187 K C -0.477 176.183 176.600 0.100 0.000 1.020 187 K CA 0.248 56.575 56.287 0.067 0.000 1.008 187 K CB 0.765 33.300 32.500 0.058 0.000 0.917 187 K HN 0.609 nan 8.250 nan 0.000 0.478 188 A N 2.703 125.582 122.820 0.099 0.000 2.313 188 A HA 0.365 4.685 4.320 -0.001 0.000 0.261 188 A C -0.268 177.400 177.584 0.140 0.000 1.090 188 A CA -0.368 51.747 52.037 0.130 0.000 0.807 188 A CB 0.125 19.185 19.000 0.099 0.000 1.055 188 A HN 0.846 nan 8.150 nan 0.000 0.492 189 S N 0.733 116.532 115.700 0.164 0.000 2.589 189 S HA 0.458 4.927 4.470 -0.001 0.000 0.265 189 S C 0.366 175.048 174.600 0.135 0.000 1.342 189 S CA -0.112 58.169 58.200 0.135 0.000 1.005 189 S CB 0.445 63.725 63.200 0.133 0.000 0.909 189 S HN 1.059 nan 8.310 nan 0.000 0.555 190 S N 0.106 115.878 115.700 0.120 0.000 2.690 190 S HA 0.756 5.225 4.470 -0.001 0.000 0.291 190 S C -0.209 174.465 174.600 0.123 0.000 1.138 190 S CA -0.794 57.489 58.200 0.139 0.000 1.013 190 S CB 1.535 64.808 63.200 0.122 0.000 1.053 190 S HN 0.843 nan 8.310 nan 0.000 0.539 191 T N 0.188 114.823 114.554 0.135 0.000 2.906 191 T HA 0.560 4.910 4.350 -0.001 0.000 0.295 191 T C -0.796 173.930 174.700 0.043 0.000 1.075 191 T CA -0.500 61.654 62.100 0.090 0.000 1.005 191 T CB 1.657 70.592 68.868 0.112 0.000 1.136 191 T HN 0.622 nan 8.240 nan 0.000 0.498 192 S N 3.106 118.817 115.700 0.018 0.000 2.465 192 S HA 0.493 4.962 4.470 -0.001 0.000 0.279 192 S C -2.370 172.192 174.600 -0.064 0.000 1.201 192 S CA -1.310 56.882 58.200 -0.012 0.000 1.053 192 S CB 0.167 63.370 63.200 0.005 0.000 0.953 192 S HN 0.484 nan 8.310 nan 0.000 0.488 193 P HA -0.061 nan 4.420 nan 0.000 0.261 193 P C 0.336 177.591 177.300 -0.075 0.000 1.158 193 P CA 0.191 63.188 63.100 -0.172 0.000 0.758 193 P CB 0.467 32.066 31.700 -0.167 0.000 0.763 194 V N 2.613 122.494 119.914 -0.055 0.000 2.690 194 V HA -0.024 4.095 4.120 -0.001 0.000 0.240 194 V C 0.704 176.790 176.094 -0.013 0.000 1.078 194 V CA 0.662 62.950 62.300 -0.020 0.000 1.102 194 V CB -1.151 30.670 31.823 -0.004 0.000 0.800 194 V HN 0.724 nan 8.190 nan 0.000 0.479 195 E N 0.114 120.306 120.200 -0.013 0.000 2.416 195 E HA -0.251 4.098 4.350 -0.001 0.000 0.249 195 E C 0.762 177.365 176.600 0.004 0.000 1.124 195 E CA 0.754 57.152 56.400 -0.004 0.000 0.732 195 E CB -1.558 28.137 29.700 -0.008 0.000 1.286 195 E HN 0.842 nan 8.360 nan 0.000 0.394 196 I N -3.241 117.334 120.570 0.008 0.000 3.941 196 I HA 0.145 4.314 4.170 -0.001 0.000 0.321 196 I C 0.622 176.747 176.117 0.014 0.000 1.284 196 I CA -0.025 61.281 61.300 0.009 0.000 1.226 196 I CB 0.545 38.549 38.000 0.007 0.000 1.045 196 I HN 0.094 nan 8.210 nan 0.000 0.420 197 S N 1.465 117.179 115.700 0.024 0.000 2.570 197 S HA 0.663 5.133 4.470 -0.001 0.000 0.286 197 S C -0.693 173.939 174.600 0.053 0.000 1.099 197 S CA -0.618 57.604 58.200 0.036 0.000 0.913 197 S CB 2.452 65.679 63.200 0.044 0.000 1.085 197 S HN 0.459 nan 8.310 nan 0.000 0.480 198 E N 1.220 121.459 120.200 0.064 0.000 2.308 198 E HA 0.281 4.631 4.350 -0.001 0.000 0.275 198 E C -1.722 174.964 176.600 0.143 0.000 0.890 198 E CA -0.862 55.600 56.400 0.103 0.000 0.754 198 E CB 1.216 30.961 29.700 0.075 0.000 1.207 198 E HN 0.743 nan 8.360 nan 0.000 0.426 199 W N 4.915 126.223 121.300 0.013 0.000 2.170 199 W HA 0.255 4.914 4.660 -0.001 0.000 0.336 199 W C -0.218 176.307 176.519 0.010 0.000 1.283 199 W CA -0.072 57.282 57.345 0.014 0.000 1.224 199 W CB 0.771 30.243 29.460 0.020 0.000 1.132 199 W HN 0.676 nan 8.180 nan 0.000 0.571 200 L N 2.419 123.213 121.223 -0.715 0.000 2.663 200 L HA 0.304 4.644 4.340 -0.001 0.000 0.218 200 L C -0.303 175.889 176.870 -1.129 0.000 1.043 200 L CA 0.128 54.595 54.840 -0.622 0.000 0.876 200 L CB 0.139 41.957 42.059 -0.402 0.000 1.263 200 L HN 0.369 nan 8.230 nan 0.000 0.486 201 D N -1.368 117.914 120.400 -1.864 0.000 2.710 201 D HA 0.404 5.043 4.640 -0.001 0.000 0.276 201 D C -1.534 174.369 176.300 -0.662 0.000 1.267 201 D CA -0.256 53.134 54.000 -1.017 0.000 0.772 201 D CB 1.865 42.380 40.800 -0.474 0.000 1.299 201 D HN -0.103 nan 8.370 nan 0.000 0.421 202 Q N 0.246 119.964 119.800 -0.137 0.000 2.648 202 Q HA 0.565 4.904 4.340 -0.001 0.000 0.300 202 Q C -1.346 174.677 176.000 0.038 0.000 0.954 202 Q CA -0.813 55.028 55.803 0.064 0.000 0.757 202 Q CB 2.620 31.543 28.738 0.308 0.000 1.482 202 Q HN 0.285 nan 8.270 nan 0.000 0.437 203 K N 1.760 122.190 120.400 0.049 0.000 2.579 203 K HA 0.331 4.650 4.320 -0.001 0.000 0.283 203 K C -1.733 174.887 176.600 0.033 0.000 1.069 203 K CA -0.155 56.150 56.287 0.030 0.000 0.977 203 K CB 1.034 33.539 32.500 0.007 0.000 1.334 203 K HN 0.453 nan 8.250 nan 0.000 0.462 204 L N 3.264 124.507 121.223 0.034 0.000 2.318 204 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 204 L C 0.469 177.353 176.870 0.024 0.000 1.008 204 L CA -0.548 54.305 54.840 0.023 0.000 0.846 204 L CB 1.288 43.358 42.059 0.019 0.000 1.220 204 L HN 1.038 nan 8.230 nan 0.000 0.423 210 P HA -0.014 nan 4.420 nan 0.000 0.271 210 P C -0.006 177.328 177.300 0.056 0.000 1.228 210 P CA -0.057 63.079 63.100 0.061 0.000 0.797 210 P CB 0.583 32.323 31.700 0.067 0.000 0.914 211 E N 0.453 120.682 120.200 0.049 0.000 2.404 211 E HA -0.024 4.326 4.350 -0.001 0.000 0.261 211 E C 0.757 177.391 176.600 0.057 0.000 1.074 211 E CA -0.300 56.129 56.400 0.049 0.000 0.917 211 E CB 0.634 30.357 29.700 0.039 0.000 0.965 211 E HN 0.280 nan 8.360 nan 0.000 0.433 212 L N 3.729 124.989 121.223 0.062 0.000 2.027 212 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 212 L C 2.392 179.304 176.870 0.070 0.000 1.074 212 L CA 2.688 57.572 54.840 0.073 0.000 0.745 212 L CB -0.883 41.225 42.059 0.081 0.000 0.898 212 L HN 0.796 nan 8.230 nan 0.000 0.433 213 T N -3.805 110.783 114.554 0.057 0.000 2.770 213 T HA -0.014 4.336 4.350 -0.001 0.000 0.263 213 T C 1.918 176.644 174.700 0.043 0.000 1.039 213 T CA 0.711 62.840 62.100 0.048 0.000 1.142 213 T CB -1.356 67.534 68.868 0.036 0.000 0.868 213 T HN 0.350 nan 8.240 nan 0.000 0.435 214 G N 1.984 110.808 108.800 0.040 0.000 2.443 214 G HA2 0.279 4.239 3.960 -0.001 0.000 0.219 214 G HA3 0.279 4.239 3.960 -0.001 0.000 0.219 214 G C 0.863 175.787 174.900 0.041 0.000 1.131 214 G CA 0.338 45.460 45.100 0.036 0.000 0.775 214 G HN 0.881 nan 8.290 nan 0.000 0.547 215 A N -0.458 122.392 122.820 0.051 0.000 2.482 215 A HA 0.419 4.738 4.320 -0.001 0.000 0.249 215 A C 1.383 179.002 177.584 0.058 0.000 1.114 215 A CA 0.799 52.870 52.037 0.057 0.000 0.797 215 A CB 0.409 19.449 19.000 0.066 0.000 1.067 215 A HN 0.188 nan 8.150 nan 0.000 0.514 216 K N -1.260 119.176 120.400 0.059 0.000 2.412 216 K HA 0.343 4.663 4.320 -0.001 0.000 0.202 216 K C -0.483 176.159 176.600 0.070 0.000 1.102 216 K CA 0.604 56.927 56.287 0.060 0.000 1.027 216 K CB 0.950 33.480 32.500 0.050 0.000 0.931 216 K HN 0.536 nan 8.250 nan 0.000 0.557 217 V N 1.729 121.686 119.914 0.071 0.000 2.398 217 V HA 0.434 4.553 4.120 -0.001 0.000 0.282 217 V C -0.781 175.343 176.094 0.050 0.000 1.014 217 V CA -0.909 61.430 62.300 0.065 0.000 0.838 217 V CB 1.605 33.465 31.823 0.062 0.000 1.018 217 V HN 0.009 nan 8.190 nan 0.000 0.432 218 V N 5.730 125.668 119.914 0.040 0.000 2.435 218 V HA 0.553 4.672 4.120 -0.001 0.000 0.290 218 V C -0.101 175.880 176.094 -0.189 0.000 1.030 218 V CA -0.483 61.802 62.300 -0.025 0.000 0.881 218 V CB 2.194 34.055 31.823 0.065 0.000 0.983 218 V HN 0.616 nan 8.190 nan 0.000 0.445 219 V N 3.610 123.419 119.914 -0.175 0.000 2.581 219 V HA 0.710 4.830 4.120 -0.001 0.000 0.303 219 V C 0.000 175.933 176.094 -0.269 0.000 1.041 219 V CA -0.313 61.838 62.300 -0.248 0.000 0.907 219 V CB 1.790 33.518 31.823 -0.157 0.000 0.994 219 V HN 0.863 nan 8.190 nan 0.000 0.442 220 S N 1.499 116.991 115.700 -0.346 0.000 2.540 220 S HA 0.784 5.253 4.470 -0.001 0.000 0.275 220 S C 0.009 174.507 174.600 -0.170 0.000 1.123 220 S CA -0.498 57.597 58.200 -0.175 0.000 0.907 220 S CB 2.031 65.178 63.200 -0.088 0.000 1.081 220 S HN 1.192 nan 8.310 nan 0.000 0.476 221 G N 0.732 109.457 108.800 -0.124 0.000 2.416 221 G HA2 0.638 4.598 3.960 -0.001 0.000 0.329 221 G HA3 0.638 4.598 3.960 -0.001 0.000 0.329 221 G C 0.218 175.149 174.900 0.052 0.000 1.173 221 G CA -0.517 44.439 45.100 -0.241 0.000 0.929 221 G HN 0.794 nan 8.290 nan 0.000 0.475 222 G N 0.195 108.992 108.800 -0.005 0.000 2.630 222 G HA2 0.266 4.225 3.960 -0.001 0.000 0.223 222 G HA3 0.266 4.225 3.960 -0.001 0.000 0.223 222 G C 1.020 176.049 174.900 0.215 0.000 1.434 222 G CA -0.516 44.614 45.100 0.051 0.000 1.057 222 G HN 0.595 nan 8.290 nan 0.000 0.570 223 R N -0.569 120.027 120.500 0.159 0.000 2.189 223 R HA -0.009 4.331 4.340 -0.001 0.000 0.218 223 R C 2.382 178.853 176.300 0.284 0.000 1.074 223 R CA 1.020 57.292 56.100 0.287 0.000 0.991 223 R CB -0.615 29.758 30.300 0.121 0.000 0.883 223 R HN 0.514 nan 8.270 nan 0.000 0.457 224 G N 0.620 109.497 108.800 0.129 0.000 2.535 224 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 224 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 224 G C 1.248 176.191 174.900 0.071 0.000 1.122 224 G CA 0.225 45.372 45.100 0.079 0.000 0.769 224 G HN 0.226 nan 8.290 nan 0.000 0.549 225 L N -1.228 120.011 121.223 0.027 0.000 2.156 225 L HA 0.120 4.459 4.340 -0.001 0.000 0.208 225 L C 2.044 178.963 176.870 0.082 0.000 1.095 225 L CA 1.347 56.170 54.840 -0.029 0.000 0.770 225 L CB 0.087 42.005 42.059 -0.235 0.000 0.914 225 L HN 0.190 nan 8.230 nan 0.000 0.439 226 K N -1.926 118.425 120.400 -0.082 0.000 3.576 226 K HA -0.152 4.168 4.320 -0.001 0.000 0.266 226 K C 0.265 176.539 176.600 -0.542 0.000 0.969 226 K CA 0.811 57.031 56.287 -0.112 0.000 1.137 226 K CB -1.324 31.202 32.500 0.043 0.000 1.294 226 K HN 0.523 nan 8.250 nan 0.000 0.536 227 S N -2.226 112.974 115.700 -0.834 0.000 2.656 227 S HA 0.605 5.074 4.470 -0.001 0.000 0.273 227 S C 0.811 175.058 174.600 -0.589 0.000 1.168 227 S CA -0.399 57.342 58.200 -0.764 0.000 0.817 227 S CB 1.755 64.823 63.200 -0.221 0.000 1.146 227 S HN 0.146 nan 8.310 nan 0.000 0.475 228 G N 0.097 108.750 108.800 -0.245 0.000 2.453 228 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.215 228 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.215 228 G C 1.037 175.957 174.900 0.033 0.000 1.147 228 G CA 0.904 45.941 45.100 -0.106 0.000 0.802 228 G HN 0.751 nan 8.290 nan 0.000 0.535 229 E N 1.050 121.269 120.200 0.032 0.000 2.268 229 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 229 E C 2.311 178.963 176.600 0.086 0.000 0.995 229 E CA 0.951 57.391 56.400 0.067 0.000 0.836 229 E CB -0.438 29.284 29.700 0.036 0.000 0.763 229 E HN 0.483 nan 8.360 nan 0.000 0.491 230 N N -0.632 118.112 118.700 0.073 0.000 2.459 230 N HA -0.004 4.736 4.740 -0.001 0.000 0.181 230 N C 1.008 176.566 175.510 0.080 0.000 1.046 230 N CA 0.577 53.688 53.050 0.102 0.000 0.904 230 N CB -0.363 38.185 38.487 0.101 0.000 0.964 230 N HN 0.344 nan 8.380 nan 0.000 0.444 231 F N 1.472 121.337 119.950 -0.143 0.000 2.699 231 F HA 0.074 4.600 4.527 -0.001 0.000 0.298 231 F C 2.053 177.635 175.800 -0.364 0.000 1.154 231 F CA 0.452 58.284 58.000 -0.280 0.000 1.457 231 F CB 0.035 38.843 39.000 -0.320 0.000 1.106 231 F HN -0.070 nan 8.300 nan 0.000 0.585 232 K N 0.172 120.610 120.400 0.063 0.000 2.113 232 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 232 K C 1.940 178.564 176.600 0.041 0.000 1.047 232 K CA 1.288 57.674 56.287 0.164 0.000 0.928 232 K CB -0.387 32.210 32.500 0.162 0.000 0.716 232 K HN 0.326 nan 8.250 nan 0.000 0.446 233 L N 0.557 121.748 121.223 -0.052 0.000 2.201 233 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 233 L C 2.153 178.927 176.870 -0.160 0.000 1.105 233 L CA 0.846 55.633 54.840 -0.089 0.000 0.775 233 L CB -0.302 41.689 42.059 -0.114 0.000 0.913 233 L HN 0.168 nan 8.230 nan 0.000 0.440 234 L N -2.152 118.897 121.223 -0.289 0.000 2.162 234 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 234 L C 2.561 179.320 176.870 -0.186 0.000 1.086 234 L CA 0.673 55.319 54.840 -0.323 0.000 0.778 234 L CB -0.466 41.279 42.059 -0.523 0.000 0.928 234 L HN 0.128 nan 8.230 nan 0.000 0.446 235 Y N 0.225 120.518 120.300 -0.011 0.000 2.114 235 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 235 Y C 2.388 178.272 175.900 -0.025 0.000 1.143 235 Y CA 0.740 58.839 58.100 -0.001 0.000 1.135 235 Y CB -0.988 37.486 38.460 0.023 0.000 0.980 235 Y HN 0.129 nan 8.280 nan 0.000 0.499 236 D N -0.075 120.408 120.400 0.137 0.000 2.248 236 D HA -0.226 4.414 4.640 -0.001 0.000 0.189 236 D C 2.150 178.461 176.300 0.018 0.000 1.011 236 D CA 1.736 55.770 54.000 0.055 0.000 0.868 236 D CB -0.492 40.322 40.800 0.024 0.000 0.931 236 D HN 0.246 nan 8.370 nan 0.000 0.449 237 L N -0.093 121.126 121.223 -0.006 0.000 2.162 237 L HA 0.195 4.535 4.340 -0.001 0.000 0.205 237 L C 1.682 178.545 176.870 -0.011 0.000 1.086 237 L CA 1.379 56.205 54.840 -0.023 0.000 0.778 237 L CB -0.550 41.477 42.059 -0.054 0.000 0.928 237 L HN -0.018 nan 8.230 nan 0.000 0.446 238 A N -1.229 121.597 122.820 0.010 0.000 2.310 238 A HA 0.067 4.387 4.320 -0.001 0.000 0.230 238 A C 1.054 178.643 177.584 0.009 0.000 1.294 238 A CA 0.668 52.722 52.037 0.028 0.000 0.898 238 A CB -0.642 18.395 19.000 0.063 0.000 0.917 238 A HN 0.496 nan 8.150 nan 0.000 0.491 239 D N -1.286 119.091 120.400 -0.037 0.000 2.455 239 D HA -0.022 4.617 4.640 -0.001 0.000 0.228 239 D C 1.644 177.810 176.300 -0.223 0.000 1.070 239 D CA 0.319 54.226 54.000 -0.156 0.000 0.881 239 D CB -0.073 40.658 40.800 -0.114 0.000 1.087 239 D HN 0.295 nan 8.370 nan 0.000 0.498 240 Q N 0.338 120.087 119.800 -0.085 0.000 2.230 240 Q HA 0.085 4.424 4.340 -0.001 0.000 0.202 240 Q C 1.540 177.567 176.000 0.045 0.000 0.963 240 Q CA 0.608 56.396 55.803 -0.026 0.000 0.866 240 Q CB 0.345 29.081 28.738 -0.003 0.000 0.931 240 Q HN 0.335 nan 8.270 nan 0.000 0.452 241 L N 0.666 121.913 121.223 0.040 0.000 2.928 241 L HA 0.219 4.558 4.340 -0.001 0.000 0.246 241 L C -0.516 176.442 176.870 0.146 0.000 1.239 241 L CA -0.481 54.415 54.840 0.092 0.000 1.035 241 L CB -0.460 41.629 42.059 0.050 0.000 1.360 241 L HN 0.168 nan 8.230 nan 0.000 0.529 242 H N 0.601 119.687 119.070 0.027 0.000 2.151 242 H HA -0.182 4.373 4.556 -0.001 0.000 0.329 242 H C 0.591 175.939 175.328 0.035 0.000 0.945 242 H CA 0.624 56.691 56.048 0.030 0.000 1.093 242 H CB -0.788 28.990 29.762 0.027 0.000 1.568 242 H HN 0.579 nan 8.280 nan 0.000 0.360 243 A N 0.011 122.885 122.820 0.090 0.000 2.313 243 A HA 0.892 5.211 4.320 -0.001 0.000 0.323 243 A C 0.228 177.855 177.584 0.072 0.000 1.133 243 A CA -0.207 51.876 52.037 0.076 0.000 0.847 243 A CB 1.236 20.266 19.000 0.049 0.000 1.308 243 A HN 0.545 nan 8.150 nan 0.000 0.475 244 A N -0.472 122.388 122.820 0.067 0.000 2.286 244 A HA 0.619 4.938 4.320 -0.001 0.000 0.286 244 A C -0.656 176.971 177.584 0.071 0.000 1.097 244 A CA -0.340 51.743 52.037 0.076 0.000 0.821 244 A CB 0.545 19.590 19.000 0.074 0.000 1.076 244 A HN 1.234 nan 8.150 nan 0.000 0.490 245 V N 1.884 121.863 119.914 0.109 0.000 2.357 245 V HA 0.592 4.711 4.120 -0.001 0.000 0.281 245 V C 0.693 176.870 176.094 0.137 0.000 1.015 245 V CA 0.135 62.508 62.300 0.122 0.000 0.827 245 V CB 0.800 32.763 31.823 0.234 0.000 1.018 245 V HN 1.221 nan 8.190 nan 0.000 0.432 246 G N 2.789 111.651 108.800 0.104 0.000 2.887 246 G HA2 0.970 4.929 3.960 -0.001 0.000 0.277 246 G HA3 0.970 4.929 3.960 -0.001 0.000 0.277 246 G C -0.675 174.344 174.900 0.198 0.000 1.346 246 G CA -0.156 45.032 45.100 0.147 0.000 1.058 246 G HN 1.131 nan 8.290 nan 0.000 0.535 247 A N -1.059 121.897 122.820 0.227 0.000 2.581 247 A HA 0.798 5.117 4.320 -0.001 0.000 0.290 247 A C 0.119 177.852 177.584 0.248 0.000 1.119 247 A CA 0.266 52.461 52.037 0.263 0.000 0.670 247 A CB 0.742 19.923 19.000 0.302 0.000 1.280 247 A HN 1.953 nan 8.150 nan 0.000 0.425 248 S N -0.416 115.385 115.700 0.168 0.000 2.661 248 S HA 0.365 4.835 4.470 -0.001 0.000 0.265 248 S C 1.008 175.651 174.600 0.072 0.000 1.225 248 S CA 0.386 58.642 58.200 0.093 0.000 0.986 248 S CB 0.775 63.902 63.200 -0.122 0.000 1.008 248 S HN 0.913 nan 8.310 nan 0.000 0.565 249 R N -0.255 120.277 120.500 0.052 0.000 2.189 249 R HA 0.059 4.398 4.340 -0.001 0.000 0.218 249 R C 2.083 178.350 176.300 -0.056 0.000 1.074 249 R CA 1.044 57.148 56.100 0.006 0.000 0.991 249 R CB -0.815 29.495 30.300 0.017 0.000 0.883 249 R HN 0.804 nan 8.270 nan 0.000 0.457 250 A N 0.096 122.874 122.820 -0.070 0.000 2.021 250 A HA 0.109 4.429 4.320 -0.001 0.000 0.216 250 A C 2.138 179.576 177.584 -0.243 0.000 1.163 250 A CA 1.006 52.969 52.037 -0.123 0.000 0.676 250 A CB -0.242 18.708 19.000 -0.083 0.000 0.818 250 A HN 0.436 nan 8.150 nan 0.000 0.453 251 A N -0.378 122.345 122.820 -0.162 0.000 1.929 251 A HA 0.113 4.433 4.320 -0.001 0.000 0.216 251 A C 2.160 179.512 177.584 -0.386 0.000 1.176 251 A CA 1.503 53.395 52.037 -0.242 0.000 0.628 251 A CB -0.736 18.442 19.000 0.296 0.000 0.816 251 A HN 0.282 nan 8.150 nan 0.000 0.444 252 V N 0.743 120.545 119.914 -0.188 0.000 2.223 252 V HA -0.278 3.841 4.120 -0.001 0.000 0.244 252 V C 2.219 178.184 176.094 -0.214 0.000 1.045 252 V CA 2.468 64.673 62.300 -0.159 0.000 1.000 252 V CB -1.031 30.749 31.823 -0.072 0.000 0.635 252 V HN 0.498 nan 8.190 nan 0.000 0.445 253 D N 0.655 120.938 120.400 -0.194 0.000 2.149 253 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 253 D C 1.927 178.087 176.300 -0.234 0.000 1.001 253 D CA 1.747 55.643 54.000 -0.174 0.000 0.849 253 D CB -0.401 40.319 40.800 -0.134 0.000 0.939 253 D HN 0.473 nan 8.370 nan 0.000 0.449 254 A N -0.880 121.681 122.820 -0.432 0.000 2.239 254 A HA 0.356 4.675 4.320 -0.001 0.000 0.209 254 A C 1.861 179.262 177.584 -0.305 0.000 1.171 254 A CA 1.349 53.094 52.037 -0.486 0.000 0.768 254 A CB -0.427 18.021 19.000 -0.920 0.000 0.790 254 A HN 0.332 nan 8.150 nan 0.000 0.478 255 G N -2.203 106.461 108.800 -0.227 0.000 2.176 255 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.232 255 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.232 255 G C 0.610 175.562 174.900 0.087 0.000 0.986 255 G CA 0.428 45.512 45.100 -0.026 0.000 0.643 255 G HN 0.322 nan 8.290 nan 0.000 0.522 256 F N 0.855 120.729 119.950 -0.127 0.000 2.075 256 F HA 0.288 4.814 4.527 -0.001 0.000 0.297 256 F C 1.867 177.461 175.800 -0.344 0.000 1.113 256 F CA 1.044 58.893 58.000 -0.252 0.000 1.218 256 F CB -1.222 37.555 39.000 -0.371 0.000 0.984 256 F HN 0.600 nan 8.300 nan 0.000 0.472 257 V N -3.984 115.844 119.914 -0.144 0.000 3.102 257 V HA 0.664 4.783 4.120 -0.001 0.000 0.312 257 V C -2.775 173.274 176.094 -0.075 0.000 1.135 257 V CA -2.503 59.699 62.300 -0.162 0.000 1.022 257 V CB 1.415 33.079 31.823 -0.264 0.000 1.056 257 V HN -0.218 nan 8.190 nan 0.000 0.436 258 P HA 0.420 nan 4.420 nan 0.000 0.275 258 P C 0.046 177.341 177.300 -0.009 0.000 1.266 258 P CA -0.240 62.850 63.100 -0.017 0.000 0.793 258 P CB 0.548 32.248 31.700 -0.001 0.000 1.074 259 N N 0.021 118.719 118.700 -0.002 0.000 2.300 259 N HA -0.122 4.618 4.740 -0.001 0.000 0.179 259 N C 0.759 176.280 175.510 0.018 0.000 1.016 259 N CA 0.676 53.728 53.050 0.003 0.000 0.876 259 N CB -0.378 38.109 38.487 -0.000 0.000 0.979 259 N HN 0.404 nan 8.380 nan 0.000 0.432 260 D N -0.326 120.087 120.400 0.021 0.000 2.407 260 D HA -0.156 4.483 4.640 -0.001 0.000 0.234 260 D C 1.104 177.432 176.300 0.046 0.000 1.029 260 D CA 0.754 54.772 54.000 0.030 0.000 0.937 260 D CB -0.319 40.498 40.800 0.027 0.000 0.882 260 D HN 0.520 nan 8.370 nan 0.000 0.531 261 M N -1.142 118.490 119.600 0.054 0.000 2.470 261 M HA 0.062 4.541 4.480 -0.001 0.000 0.262 261 M C 0.902 177.261 176.300 0.098 0.000 1.211 261 M CA -0.373 54.975 55.300 0.080 0.000 1.125 261 M CB -0.096 32.557 32.600 0.088 0.000 1.480 261 M HN -0.171 nan 8.290 nan 0.000 0.541 262 Q N 3.516 123.365 119.800 0.082 0.000 2.520 262 Q HA 0.028 4.367 4.340 -0.001 0.000 0.320 262 Q C -0.961 175.105 176.000 0.111 0.000 1.104 262 Q CA 0.126 55.989 55.803 0.100 0.000 1.062 262 Q CB 0.457 29.234 28.738 0.064 0.000 1.005 262 Q HN 0.162 nan 8.270 nan 0.000 0.390 263 V N 4.444 124.456 119.914 0.164 0.000 2.686 263 V HA 0.758 4.877 4.120 -0.001 0.000 0.295 263 V C 1.008 177.137 176.094 0.058 0.000 1.057 263 V CA 0.692 63.056 62.300 0.107 0.000 1.012 263 V CB 0.952 32.872 31.823 0.163 0.000 1.006 263 V HN 1.100 nan 8.190 nan 0.000 0.477 264 G N 2.596 111.368 108.800 -0.046 0.000 2.278 264 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.265 264 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.265 264 G C 0.027 174.907 174.900 -0.034 0.000 1.329 264 G CA 0.055 45.120 45.100 -0.058 0.000 1.017 264 G HN 0.394 nan 8.290 nan 0.000 0.472 265 Q N -0.525 119.268 119.800 -0.012 0.000 2.096 265 Q HA -0.018 4.322 4.340 -0.001 0.000 0.197 265 Q C 2.708 178.706 176.000 -0.003 0.000 0.964 265 Q CA 2.437 58.233 55.803 -0.013 0.000 0.838 265 Q CB -0.255 28.479 28.738 -0.006 0.000 0.906 265 Q HN 0.856 nan 8.270 nan 0.000 0.444 266 T N -2.996 111.563 114.554 0.007 0.000 3.081 266 T HA 0.257 4.606 4.350 -0.001 0.000 0.250 266 T C 0.725 175.432 174.700 0.011 0.000 1.100 266 T CA 0.361 62.466 62.100 0.008 0.000 1.038 266 T CB 0.403 69.276 68.868 0.009 0.000 0.962 266 T HN 0.151 nan 8.240 nan 0.000 0.516 267 G N 0.335 109.144 108.800 0.016 0.000 3.016 267 G HA2 0.540 4.499 3.960 -0.001 0.000 0.270 267 G HA3 0.540 4.499 3.960 -0.001 0.000 0.270 267 G C -1.211 173.698 174.900 0.015 0.000 1.352 267 G CA -1.271 43.843 45.100 0.023 0.000 1.060 267 G HN 0.258 nan 8.290 nan 0.000 0.538 268 K N 1.060 121.475 120.400 0.025 0.000 2.366 268 K HA 0.039 4.358 4.320 -0.001 0.000 0.279 268 K C 0.243 176.846 176.600 0.004 0.000 1.098 268 K CA 0.048 56.347 56.287 0.021 0.000 1.087 268 K CB 0.106 32.628 32.500 0.038 0.000 0.901 268 K HN 0.127 nan 8.250 nan 0.000 0.463 269 I N 5.273 125.835 120.570 -0.012 0.000 2.662 269 I HA -0.036 4.134 4.170 -0.001 0.000 0.285 269 I C 0.546 176.647 176.117 -0.025 0.000 1.161 269 I CA 0.293 61.571 61.300 -0.036 0.000 1.415 269 I CB -0.536 37.444 38.000 -0.034 0.000 1.385 269 I HN 0.270 nan 8.210 nan 0.000 0.552 270 V N 3.097 122.984 119.914 -0.045 0.000 3.040 270 V HA 1.009 5.128 4.120 -0.001 0.000 0.312 270 V C -0.158 175.907 176.094 -0.049 0.000 1.115 270 V CA -0.882 61.410 62.300 -0.014 0.000 0.998 270 V CB 2.024 33.879 31.823 0.053 0.000 1.042 270 V HN 0.851 nan 8.190 nan 0.000 0.433 271 A N 2.983 125.797 122.820 -0.010 0.000 3.200 271 A HA 0.724 5.044 4.320 -0.001 0.000 0.274 271 A C -2.478 175.120 177.584 0.023 0.000 1.220 271 A CA -0.612 51.415 52.037 -0.016 0.000 0.904 271 A CB -0.074 18.907 19.000 -0.031 0.000 1.415 271 A HN 0.818 nan 8.150 nan 0.000 0.630 272 P HA 0.444 nan 4.420 nan 0.000 0.302 272 P C 0.653 177.993 177.300 0.068 0.000 1.307 272 P CA -0.087 63.054 63.100 0.067 0.000 0.754 272 P CB 1.021 32.777 31.700 0.093 0.000 1.298 273 E N -1.093 119.147 120.200 0.067 0.000 2.023 273 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 273 E C 0.342 176.994 176.600 0.086 0.000 1.003 273 E CA 1.310 57.750 56.400 0.067 0.000 0.809 273 E CB -0.635 29.103 29.700 0.062 0.000 0.755 273 E HN 0.156 nan 8.360 nan 0.000 0.449 274 L N 0.418 121.700 121.223 0.100 0.000 2.343 274 L HA 0.336 4.676 4.340 -0.001 0.000 0.278 274 L C -1.752 175.206 176.870 0.146 0.000 0.996 274 L CA -0.874 54.033 54.840 0.112 0.000 0.831 274 L CB 1.106 43.216 42.059 0.084 0.000 1.232 274 L HN 0.038 nan 8.230 nan 0.000 0.413 275 Y N 5.599 125.919 120.300 0.033 0.000 2.328 275 Y HA 0.653 5.202 4.550 -0.001 0.000 0.333 275 Y C -0.630 175.290 175.900 0.033 0.000 0.958 275 Y CA -0.691 57.426 58.100 0.029 0.000 1.167 275 Y CB 1.192 39.662 38.460 0.015 0.000 1.151 275 Y HN 0.533 nan 8.280 nan 0.000 0.470 276 I N 6.156 126.526 120.570 -0.332 0.000 2.321 276 I HA 0.533 4.703 4.170 -0.001 0.000 0.291 276 I C -0.230 175.672 176.117 -0.358 0.000 0.998 276 I CA -0.754 60.416 61.300 -0.217 0.000 1.227 276 I CB 1.463 39.368 38.000 -0.158 0.000 1.368 276 I HN 0.727 nan 8.210 nan 0.000 0.466 277 A N 6.872 129.644 122.820 -0.080 0.000 2.252 277 A HA 0.664 4.984 4.320 -0.001 0.000 0.309 277 A C -0.426 177.111 177.584 -0.079 0.000 1.285 277 A CA -0.421 51.616 52.037 0.000 0.000 0.900 277 A CB 0.563 19.678 19.000 0.190 0.000 1.157 277 A HN 0.495 nan 8.150 nan 0.000 0.536 278 V N 2.621 122.450 119.914 -0.143 0.000 2.334 278 V HA 0.580 4.699 4.120 -0.001 0.000 0.281 278 V C 1.091 177.075 176.094 -0.183 0.000 1.016 278 V CA 0.568 62.754 62.300 -0.190 0.000 0.832 278 V CB 0.795 32.450 31.823 -0.281 0.000 0.999 278 V HN 1.778 nan 8.190 nan 0.000 0.439 279 G N 5.317 114.025 108.800 -0.153 0.000 2.273 279 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.280 279 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.280 279 G C -0.191 174.650 174.900 -0.099 0.000 1.047 279 G CA 0.239 45.269 45.100 -0.117 0.000 0.869 279 G HN 0.621 nan 8.290 nan 0.000 0.502 280 I N 1.243 121.737 120.570 -0.127 0.000 2.354 280 I HA 0.229 4.399 4.170 -0.001 0.000 0.286 280 I C 1.756 177.775 176.117 -0.163 0.000 1.007 280 I CA -0.027 61.178 61.300 -0.158 0.000 1.167 280 I CB 1.567 39.454 38.000 -0.187 0.000 1.320 280 I HN 0.263 nan 8.210 nan 0.000 0.458 281 S N 4.219 119.836 115.700 -0.138 0.000 2.383 281 S HA -0.081 4.389 4.470 -0.001 0.000 0.229 281 S C 1.353 175.881 174.600 -0.120 0.000 1.030 281 S CA 0.770 58.897 58.200 -0.122 0.000 1.002 281 S CB -0.249 62.907 63.200 -0.073 0.000 0.829 281 S HN 1.155 nan 8.310 nan 0.000 0.467 282 G N 1.034 109.779 108.800 -0.092 0.000 2.467 282 G HA2 0.187 4.146 3.960 -0.001 0.000 0.242 282 G HA3 0.187 4.146 3.960 -0.001 0.000 0.242 282 G C 0.008 174.917 174.900 0.015 0.000 1.127 282 G CA -0.169 44.924 45.100 -0.012 0.000 0.924 282 G HN 1.200 nan 8.290 nan 0.000 0.499 283 A N 0.078 122.911 122.820 0.022 0.000 2.407 283 A HA 0.684 5.004 4.320 -0.001 0.000 0.248 283 A C 1.677 179.291 177.584 0.049 0.000 1.082 283 A CA 0.349 52.402 52.037 0.027 0.000 0.785 283 A CB 0.321 19.333 19.000 0.019 0.000 1.020 283 A HN 1.397 nan 8.150 nan 0.000 0.489 284 I N 0.372 120.957 120.570 0.024 0.000 2.300 284 I HA -0.361 3.809 4.170 -0.001 0.000 0.252 284 I C 2.122 178.247 176.117 0.014 0.000 1.119 284 I CA 1.995 63.303 61.300 0.013 0.000 1.384 284 I CB 0.071 38.073 38.000 0.004 0.000 1.062 284 I HN 0.871 nan 8.210 nan 0.000 0.426 285 Q N -0.987 118.831 119.800 0.030 0.000 2.230 285 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 285 Q C 1.876 177.908 176.000 0.053 0.000 0.963 285 Q CA 1.574 57.395 55.803 0.031 0.000 0.866 285 Q CB -0.226 28.532 28.738 0.033 0.000 0.931 285 Q HN 0.665 nan 8.270 nan 0.000 0.452 286 H N -0.550 118.506 119.070 -0.023 0.000 2.451 286 H HA 0.157 4.713 4.556 -0.001 0.000 0.294 286 H C 1.417 176.708 175.328 -0.061 0.000 1.028 286 H CA 0.586 56.620 56.048 -0.024 0.000 1.349 286 H CB 0.197 29.957 29.762 -0.003 0.000 1.444 286 H HN 0.117 nan 8.280 nan 0.000 0.538 287 L N -0.026 121.168 121.223 -0.048 0.000 2.131 287 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 287 L C 2.690 179.469 176.870 -0.151 0.000 1.092 287 L CA 1.008 55.776 54.840 -0.120 0.000 0.759 287 L CB -0.706 41.326 42.059 -0.045 0.000 0.903 287 L HN 0.386 nan 8.230 nan 0.000 0.435 288 A N 0.518 123.275 122.820 -0.105 0.000 2.019 288 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 288 A C 2.268 179.775 177.584 -0.128 0.000 1.164 288 A CA 1.567 53.548 52.037 -0.094 0.000 0.644 288 A CB -0.912 18.055 19.000 -0.055 0.000 0.805 288 A HN 0.455 nan 8.150 nan 0.000 0.449 289 G N -1.290 107.398 108.800 -0.187 0.000 2.985 289 G HA2 0.278 4.237 3.960 -0.001 0.000 0.209 289 G HA3 0.278 4.237 3.960 -0.001 0.000 0.209 289 G C 0.727 175.465 174.900 -0.271 0.000 1.165 289 G CA 1.040 46.021 45.100 -0.198 0.000 0.776 289 G HN 0.816 nan 8.290 nan 0.000 0.541 290 M N -1.710 117.683 119.600 -0.345 0.000 3.876 290 M HA 0.254 4.734 4.480 -0.001 0.000 0.546 290 M C 0.972 177.062 176.300 -0.351 0.000 1.723 290 M CA -0.252 54.785 55.300 -0.438 0.000 0.716 290 M CB -0.315 31.744 32.600 -0.900 0.000 1.742 290 M HN -0.015 nan 8.290 nan 0.000 0.629 291 K N -0.617 119.646 120.400 -0.229 0.000 2.515 291 K HA 0.025 4.345 4.320 -0.001 0.000 0.196 291 K C -0.191 176.341 176.600 -0.113 0.000 1.038 291 K CA 1.327 57.522 56.287 -0.153 0.000 0.967 291 K CB -0.185 32.251 32.500 -0.105 0.000 0.780 291 K HN 0.280 nan 8.250 nan 0.000 0.483 292 D N 1.266 121.598 120.400 -0.114 0.000 2.339 292 D HA 0.065 4.704 4.640 -0.001 0.000 0.217 292 D C -0.335 175.928 176.300 -0.062 0.000 1.050 292 D CA 0.148 54.103 54.000 -0.074 0.000 0.856 292 D CB 0.426 41.190 40.800 -0.059 0.000 0.922 292 D HN 0.054 nan 8.370 nan 0.000 0.518 293 S N 0.758 116.405 115.700 -0.088 0.000 2.549 293 S HA -0.018 4.451 4.470 -0.001 0.000 0.286 293 S C 1.452 176.047 174.600 -0.009 0.000 1.314 293 S CA -0.201 57.980 58.200 -0.033 0.000 1.062 293 S CB 1.576 64.763 63.200 -0.021 0.000 0.865 293 S HN 0.005 nan 8.310 nan 0.000 0.498 294 K N 2.388 122.798 120.400 0.017 0.000 2.009 294 K HA -0.066 4.254 4.320 -0.001 0.000 0.210 294 K C 0.374 176.982 176.600 0.013 0.000 1.049 294 K CA 1.431 57.728 56.287 0.017 0.000 0.929 294 K CB -0.111 32.408 32.500 0.031 0.000 0.714 294 K HN 0.673 nan 8.250 nan 0.000 0.440 295 T N 0.220 114.798 114.554 0.041 0.000 2.841 295 T HA 0.596 4.946 4.350 -0.001 0.000 0.283 295 T C -0.477 174.276 174.700 0.089 0.000 1.000 295 T CA -0.668 61.459 62.100 0.046 0.000 0.977 295 T CB 1.696 70.614 68.868 0.082 0.000 0.979 295 T HN 0.010 nan 8.240 nan 0.000 0.446 296 I N 2.378 122.988 120.570 0.066 0.000 2.478 296 I HA 0.450 4.620 4.170 -0.001 0.000 0.287 296 I C -0.651 175.546 176.117 0.132 0.000 1.042 296 I CA -1.098 60.277 61.300 0.126 0.000 1.067 296 I CB 1.989 40.032 38.000 0.072 0.000 1.233 296 I HN 0.301 nan 8.210 nan 0.000 0.431 297 V N 4.819 124.832 119.914 0.166 0.000 2.532 297 V HA 0.761 4.881 4.120 -0.001 0.000 0.295 297 V C 0.239 176.405 176.094 0.120 0.000 1.041 297 V CA -0.477 61.913 62.300 0.150 0.000 0.926 297 V CB 1.716 33.604 31.823 0.109 0.000 0.992 297 V HN 0.831 nan 8.190 nan 0.000 0.457 298 A N 5.968 128.867 122.820 0.132 0.000 2.815 298 A HA 0.737 5.057 4.320 -0.001 0.000 0.318 298 A C -0.738 176.919 177.584 0.121 0.000 1.186 298 A CA -0.320 51.770 52.037 0.089 0.000 0.754 298 A CB 0.105 19.161 19.000 0.093 0.000 1.151 298 A HN 0.734 nan 8.150 nan 0.000 0.452 299 I N 2.725 123.318 120.570 0.037 0.000 2.306 299 I HA 0.358 4.528 4.170 -0.001 0.000 0.288 299 I C 0.018 176.131 176.117 -0.007 0.000 1.036 299 I CA -0.156 61.166 61.300 0.037 0.000 1.221 299 I CB 0.705 38.690 38.000 -0.025 0.000 1.385 299 I HN 0.569 nan 8.210 nan 0.000 0.472 300 N N 6.037 124.778 118.700 0.069 0.000 2.503 300 N HA 0.128 4.867 4.740 -0.001 0.000 0.287 300 N C 0.436 176.037 175.510 0.152 0.000 1.096 300 N CA -0.501 52.565 53.050 0.026 0.000 0.936 300 N CB 1.888 40.279 38.487 -0.159 0.000 1.570 300 N HN 0.616 nan 8.380 nan 0.000 0.504 301 K N 1.348 121.804 120.400 0.093 0.000 2.057 301 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 301 K C 0.269 176.947 176.600 0.131 0.000 1.050 301 K CA 0.759 57.109 56.287 0.104 0.000 0.935 301 K CB -0.134 32.410 32.500 0.072 0.000 0.715 301 K HN 0.418 nan 8.250 nan 0.000 0.439 302 D N 2.594 123.069 120.400 0.125 0.000 2.434 302 D HA 0.007 4.646 4.640 -0.001 0.000 0.252 302 D C -1.419 175.054 176.300 0.287 0.000 1.185 302 D CA -1.654 52.432 54.000 0.143 0.000 0.886 302 D CB 1.182 42.039 40.800 0.096 0.000 1.148 302 D HN 0.002 nan 8.370 nan 0.000 0.483 303 P HA -0.074 nan 4.420 nan 0.000 0.222 303 P C -0.120 177.341 177.300 0.270 0.000 1.153 303 P CA 0.754 63.962 63.100 0.180 0.000 0.798 303 P CB 0.327 32.033 31.700 0.010 0.000 0.796 304 E N 0.249 120.583 120.200 0.223 0.000 2.338 304 E HA 0.349 4.699 4.350 -0.001 0.000 0.231 304 E C 0.116 176.826 176.600 0.183 0.000 1.231 304 E CA -0.492 56.022 56.400 0.189 0.000 1.490 304 E CB -0.101 29.658 29.700 0.099 0.000 1.360 304 E HN 0.131 nan 8.360 nan 0.000 0.435 305 A N 2.119 125.090 122.820 0.252 0.000 2.260 305 A HA 0.415 4.734 4.320 -0.001 0.000 0.312 305 A C -1.455 176.081 177.584 -0.080 0.000 1.321 305 A CA -1.438 50.596 52.037 -0.005 0.000 0.928 305 A CB 0.582 19.458 19.000 -0.207 0.000 1.158 305 A HN -0.083 nan 8.150 nan 0.000 0.542 306 P HA -0.262 nan 4.420 nan 0.000 0.221 306 P C 1.252 178.519 177.300 -0.055 0.000 1.151 306 P CA 1.285 64.377 63.100 -0.014 0.000 0.843 306 P CB 0.087 31.778 31.700 -0.016 0.000 0.778 307 I N -2.175 118.280 120.570 -0.191 0.000 2.614 307 I HA -0.174 3.996 4.170 -0.001 0.000 0.258 307 I C 1.785 177.818 176.117 -0.140 0.000 1.189 307 I CA 1.073 62.258 61.300 -0.192 0.000 1.462 307 I CB -0.722 37.114 38.000 -0.272 0.000 1.092 307 I HN -0.236 nan 8.210 nan 0.000 0.442 308 F N 0.476 120.442 119.950 0.027 0.000 2.234 308 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 308 F C 2.462 178.269 175.800 0.010 0.000 1.087 308 F CA 1.009 59.022 58.000 0.022 0.000 1.340 308 F CB -1.067 37.945 39.000 0.020 0.000 1.031 308 F HN 0.163 nan 8.300 nan 0.000 0.500 309 Q N 0.219 120.123 119.800 0.173 0.000 2.096 309 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 309 Q C 2.280 178.310 176.000 0.050 0.000 0.982 309 Q CA 1.875 57.733 55.803 0.092 0.000 0.850 309 Q CB -1.227 27.546 28.738 0.058 0.000 0.901 309 Q HN 0.423 nan 8.270 nan 0.000 0.422 310 V N -0.515 119.421 119.914 0.038 0.000 3.471 310 V HA 0.273 4.392 4.120 -0.001 0.000 0.258 310 V C 1.006 177.101 176.094 0.001 0.000 1.192 310 V CA 0.379 62.681 62.300 0.003 0.000 1.116 310 V CB -0.461 31.354 31.823 -0.015 0.000 0.792 310 V HN 0.148 nan 8.190 nan 0.000 0.459 311 A N 1.073 123.915 122.820 0.037 0.000 2.320 311 A HA 0.357 4.676 4.320 -0.001 0.000 0.287 311 A C 0.848 178.416 177.584 -0.026 0.000 1.181 311 A CA -0.209 51.852 52.037 0.041 0.000 0.831 311 A CB 0.119 19.188 19.000 0.115 0.000 1.102 311 A HN 0.394 nan 8.150 nan 0.000 0.513 312 D N 0.572 120.879 120.400 -0.154 0.000 2.149 312 D HA -0.070 4.570 4.640 -0.001 0.000 0.198 312 D C -0.353 175.640 176.300 -0.511 0.000 0.990 312 D CA 2.139 55.870 54.000 -0.448 0.000 0.839 312 D CB -0.165 40.185 40.800 -0.751 0.000 0.948 312 D HN 0.589 nan 8.370 nan 0.000 0.460 313 Y N -1.501 118.843 120.300 0.074 0.000 2.524 313 Y HA 0.669 5.218 4.550 -0.001 0.000 0.347 313 Y C 0.590 176.554 175.900 0.107 0.000 1.005 313 Y CA -1.465 56.677 58.100 0.071 0.000 1.025 313 Y CB 2.477 40.967 38.460 0.050 0.000 1.275 313 Y HN -0.055 nan 8.280 nan 0.000 0.460 314 G N 1.244 110.215 108.800 0.284 0.000 2.387 314 G HA2 0.523 4.483 3.960 -0.001 0.000 0.294 314 G HA3 0.523 4.483 3.960 -0.001 0.000 0.294 314 G C -2.396 172.609 174.900 0.176 0.000 1.509 314 G CA -0.679 44.577 45.100 0.260 0.000 0.806 314 G HN 0.704 nan 8.290 nan 0.000 0.546 315 I N 0.305 120.990 120.570 0.191 0.000 2.686 315 I HA 0.544 4.714 4.170 -0.001 0.000 0.295 315 I C -0.597 175.608 176.117 0.146 0.000 1.114 315 I CA -1.194 60.163 61.300 0.096 0.000 1.038 315 I CB 2.300 40.334 38.000 0.057 0.000 1.238 315 I HN 0.301 nan 8.210 nan 0.000 0.420 316 V N 7.357 127.300 119.914 0.048 0.000 2.153 316 V HA 0.580 4.699 4.120 -0.001 0.000 0.250 316 V C 0.329 176.467 176.094 0.073 0.000 1.334 316 V CA 0.118 62.470 62.300 0.086 0.000 1.249 316 V CB -0.669 31.139 31.823 -0.026 0.000 1.371 316 V HN 0.671 nan 8.190 nan 0.000 0.498 317 A N 2.434 125.306 122.820 0.087 0.000 2.574 317 A HA 0.595 4.915 4.320 -0.001 0.000 0.297 317 A C -0.755 176.854 177.584 0.041 0.000 1.062 317 A CA -0.764 51.304 52.037 0.052 0.000 0.686 317 A CB 1.307 20.328 19.000 0.034 0.000 1.285 317 A HN 0.506 nan 8.150 nan 0.000 0.403 318 D N 0.689 121.117 120.400 0.046 0.000 2.533 318 D HA 0.153 4.793 4.640 -0.001 0.000 0.236 318 D C 1.264 177.566 176.300 0.003 0.000 1.137 318 D CA 0.434 54.470 54.000 0.060 0.000 0.867 318 D CB 0.556 41.417 40.800 0.101 0.000 1.170 318 D HN 0.605 nan 8.370 nan 0.000 0.474 319 L N 1.852 123.016 121.223 -0.098 0.000 2.375 319 L HA 0.218 4.558 4.340 -0.001 0.000 0.215 319 L C 1.528 178.202 176.870 -0.327 0.000 1.108 319 L CA 0.814 55.494 54.840 -0.267 0.000 0.830 319 L CB -0.597 41.206 42.059 -0.427 0.000 0.959 319 L HN 0.279 nan 8.230 nan 0.000 0.457 320 F N 0.220 120.139 119.950 -0.051 0.000 2.604 320 F HA 0.100 4.626 4.527 -0.001 0.000 0.298 320 F C 2.453 178.231 175.800 -0.037 0.000 1.131 320 F CA 0.850 58.819 58.000 -0.051 0.000 1.457 320 F CB -0.290 38.682 39.000 -0.046 0.000 1.095 320 F HN 0.109 nan 8.300 nan 0.000 0.574 321 K N 0.245 120.706 120.400 0.102 0.000 2.262 321 K HA 0.086 4.405 4.320 -0.001 0.000 0.200 321 K C 1.980 178.587 176.600 0.013 0.000 1.058 321 K CA 0.732 57.053 56.287 0.057 0.000 0.974 321 K CB -0.187 32.346 32.500 0.054 0.000 0.910 321 K HN 0.120 nan 8.250 nan 0.000 0.484 322 V N 1.222 121.129 119.914 -0.012 0.000 2.453 322 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 322 V C 2.437 178.503 176.094 -0.047 0.000 1.048 322 V CA 1.105 63.389 62.300 -0.027 0.000 1.049 322 V CB 0.061 31.866 31.823 -0.029 0.000 0.672 322 V HN -0.011 nan 8.190 nan 0.000 0.457 323 V N 0.348 120.213 119.914 -0.081 0.000 2.302 323 V HA -0.058 4.061 4.120 -0.001 0.000 0.243 323 V C -0.122 175.934 176.094 -0.063 0.000 1.036 323 V CA 2.008 64.249 62.300 -0.098 0.000 1.020 323 V CB -1.652 30.067 31.823 -0.174 0.000 0.657 323 V HN 0.513 nan 8.190 nan 0.000 0.453 324 P HA -0.119 nan 4.420 nan 0.000 0.226 324 P C 1.418 178.711 177.300 -0.010 0.000 1.153 324 P CA 1.068 64.158 63.100 -0.016 0.000 0.777 324 P CB 0.052 31.758 31.700 0.011 0.000 0.794 325 E N -0.788 119.405 120.200 -0.012 0.000 2.285 325 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 325 E C 1.767 178.358 176.600 -0.014 0.000 0.997 325 E CA 0.460 56.855 56.400 -0.009 0.000 0.845 325 E CB -0.225 29.471 29.700 -0.007 0.000 0.782 325 E HN 0.173 nan 8.360 nan 0.000 0.491 326 M N -0.204 119.383 119.600 -0.022 0.000 2.287 326 M HA -0.052 4.428 4.480 -0.001 0.000 0.266 326 M C 1.645 177.935 176.300 -0.017 0.000 1.079 326 M CA 1.300 56.587 55.300 -0.022 0.000 1.146 326 M CB 0.242 32.823 32.600 -0.031 0.000 1.374 326 M HN -0.078 nan 8.290 nan 0.000 0.435 327 T N 0.901 115.444 114.554 -0.019 0.000 3.025 327 T HA -0.052 4.297 4.350 -0.001 0.000 0.270 327 T C 1.145 175.842 174.700 -0.006 0.000 1.126 327 T CA 1.063 63.156 62.100 -0.012 0.000 1.105 327 T CB -0.225 68.635 68.868 -0.014 0.000 0.884 327 T HN 0.507 nan 8.240 nan 0.000 0.522 328 E N 0.371 120.568 120.200 -0.005 0.000 2.489 328 E HA 0.233 4.583 4.350 -0.001 0.000 0.204 328 E C 1.395 177.993 176.600 -0.002 0.000 1.006 328 E CA 0.122 56.520 56.400 -0.002 0.000 0.936 328 E CB 0.397 30.096 29.700 -0.001 0.000 1.002 328 E HN 0.540 nan 8.360 nan 0.000 0.488 329 I N 0.505 121.073 120.570 -0.004 0.000 3.928 329 I HA 0.036 4.205 4.170 -0.001 0.000 0.335 329 I C 0.780 176.897 176.117 0.001 0.000 1.325 329 I CA 0.178 61.476 61.300 -0.003 0.000 1.107 329 I CB 0.422 38.417 38.000 -0.008 0.000 1.014 329 I HN -0.039 nan 8.210 nan 0.000 0.400 330 L N 0.068 121.293 121.223 0.004 0.000 3.217 330 L HA 0.227 4.567 4.340 -0.001 0.000 0.288 330 L C 1.858 178.737 176.870 0.015 0.000 1.202 330 L CA 0.516 55.363 54.840 0.012 0.000 1.027 330 L CB -0.162 41.906 42.059 0.015 0.000 1.427 330 L HN 0.075 nan 8.230 nan 0.000 0.600 331 K N 0.893 121.299 120.400 0.009 0.000 2.025 331 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 331 K C 0.472 177.080 176.600 0.013 0.000 1.049 331 K CA 1.016 57.309 56.287 0.011 0.000 0.933 331 K CB 0.313 32.817 32.500 0.006 0.000 0.714 331 K HN 0.237 nan 8.250 nan 0.000 0.438 332 K N 0.150 120.555 120.400 0.009 0.000 2.352 332 K HA 0.610 4.929 4.320 -0.001 0.000 0.240 332 K C -0.133 176.472 176.600 0.008 0.000 1.017 332 K CA -0.657 55.635 56.287 0.009 0.000 0.851 332 K CB 1.526 34.029 32.500 0.006 0.000 1.261 332 K HN -0.124 nan 8.250 nan 0.000 0.451 333 K N 0.000 120.405 120.400 0.008 0.000 2.780 333 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 333 K CA 0.000 56.291 56.287 0.007 0.000 0.838 333 K CB 0.000 32.507 32.500 0.012 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543