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 1pio_1_B DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELN YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQSXT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.553 176.600 -0.078 0.000 0.988 31 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 31 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 32 E N 1.236 121.385 120.200 -0.086 0.000 2.256 32 E HA 0.244 4.594 4.350 0.000 0.000 0.267 32 E C 0.575 177.060 176.600 -0.191 0.000 0.892 32 E CA -0.528 55.794 56.400 -0.131 0.000 0.775 32 E CB 1.583 31.232 29.700 -0.086 0.000 1.207 32 E HN 0.316 nan 8.360 nan 0.000 0.420 33 L N 2.761 123.749 121.223 -0.392 0.000 2.131 33 L HA -0.137 4.203 4.340 0.000 0.000 0.210 33 L C 1.702 178.373 176.870 -0.331 0.000 1.092 33 L CA 1.289 55.754 54.840 -0.625 0.000 0.759 33 L CB -0.780 40.334 42.059 -1.576 0.000 0.903 33 L HN 0.447 nan 8.230 nan 0.000 0.435 34 N N -0.821 117.790 118.700 -0.148 0.000 2.459 34 N HA -0.154 4.586 4.740 0.000 0.000 0.181 34 N C 1.463 177.023 175.510 0.084 0.000 1.046 34 N CA 0.785 53.925 53.050 0.151 0.000 0.904 34 N CB 0.034 38.636 38.487 0.192 0.000 0.964 34 N HN 0.425 nan 8.380 nan 0.000 0.444 35 D N 0.206 120.614 120.400 0.014 0.000 2.301 35 D HA 0.078 4.718 4.640 0.000 0.000 0.206 35 D C 1.912 178.221 176.300 0.014 0.000 0.979 35 D CA 0.021 54.026 54.000 0.008 0.000 0.874 35 D CB 0.601 41.391 40.800 -0.017 0.000 0.968 35 D HN 0.175 nan 8.370 nan 0.000 0.510 36 L N 0.769 122.013 121.223 0.036 0.000 2.217 36 L HA -0.044 4.296 4.340 0.000 0.000 0.211 36 L C 2.218 179.201 176.870 0.189 0.000 1.107 36 L CA 0.736 55.648 54.840 0.120 0.000 0.783 36 L CB -0.042 42.102 42.059 0.142 0.000 0.919 36 L HN -0.062 nan 8.230 nan 0.000 0.442 37 E N -0.130 120.158 120.200 0.146 0.000 2.150 37 E HA -0.229 4.121 4.350 0.000 0.000 0.193 37 E C 2.011 178.661 176.600 0.084 0.000 0.985 37 E CA 0.711 57.194 56.400 0.139 0.000 0.814 37 E CB 0.053 29.855 29.700 0.170 0.000 0.752 37 E HN 0.319 nan 8.360 nan 0.000 0.466 38 K N 2.033 122.468 120.400 0.059 0.000 2.005 38 K HA -0.162 4.158 4.320 0.000 0.000 0.206 38 K C 2.125 178.710 176.600 -0.025 0.000 1.044 38 K CA 1.162 57.460 56.287 0.018 0.000 0.942 38 K CB -0.087 32.420 32.500 0.011 0.000 0.727 38 K HN -0.105 nan 8.250 nan 0.000 0.439 39 K N -0.450 119.904 120.400 -0.076 0.000 2.113 39 K HA -0.189 4.131 4.320 0.000 0.000 0.208 39 K C 1.230 177.630 176.600 -0.333 0.000 1.047 39 K CA 1.773 57.917 56.287 -0.239 0.000 0.928 39 K CB -0.107 32.177 32.500 -0.359 0.000 0.716 39 K HN 0.246 nan 8.250 nan 0.000 0.446 40 Y N -0.212 120.081 120.300 -0.011 0.000 2.467 40 Y HA 0.202 4.752 4.550 -0.000 0.000 0.250 40 Y C -0.011 175.876 175.900 -0.021 0.000 1.155 40 Y CA -0.234 57.858 58.100 -0.013 0.000 1.249 40 Y CB 0.105 38.558 38.460 -0.011 0.000 1.146 40 Y HN 0.162 nan 8.280 nan 0.000 0.524 41 N N 0.775 119.529 118.700 0.091 0.000 2.671 41 N HA -0.167 4.573 4.740 0.000 0.000 0.261 41 N C -0.607 174.889 175.510 -0.024 0.000 1.053 41 N CA 0.199 53.263 53.050 0.023 0.000 0.732 41 N CB -0.723 37.779 38.487 0.024 0.000 0.887 41 N HN 0.407 nan 8.380 nan 0.000 0.546 42 A N 1.284 124.062 122.820 -0.071 0.000 2.524 42 A HA 0.701 5.021 4.320 0.000 0.000 0.289 42 A C -1.399 175.983 177.584 -0.336 0.000 1.248 42 A CA -0.574 51.364 52.037 -0.164 0.000 0.712 42 A CB 1.218 20.220 19.000 0.003 0.000 1.312 42 A HN 0.490 nan 8.150 nan 0.000 0.441 43 H N 0.148 119.344 119.070 0.211 0.000 2.646 43 H HA 0.499 5.055 4.556 0.000 0.000 0.328 43 H C -1.068 174.448 175.328 0.313 0.000 0.998 43 H CA -0.151 56.068 56.048 0.285 0.000 1.225 43 H CB 1.039 30.995 29.762 0.325 0.000 1.457 43 H HN 0.454 nan 8.280 nan 0.000 0.505 44 I N 1.805 122.614 120.570 0.397 0.000 2.392 44 I HA 0.421 4.591 4.170 0.000 0.000 0.295 44 I C 0.695 177.007 176.117 0.326 0.000 0.985 44 I CA -0.602 60.868 61.300 0.284 0.000 1.221 44 I CB 2.010 40.222 38.000 0.353 0.000 1.366 44 I HN 0.566 nan 8.210 nan 0.000 0.467 45 G N 5.096 113.873 108.800 -0.038 0.000 2.666 45 G HA2 0.641 4.601 3.960 0.000 0.000 0.303 45 G HA3 0.641 4.601 3.960 0.000 0.000 0.303 45 G C -1.412 173.470 174.900 -0.031 0.000 1.412 45 G CA -0.288 44.813 45.100 0.003 0.000 0.979 45 G HN 0.351 nan 8.290 nan 0.000 0.507 46 V N 2.003 122.003 119.914 0.143 0.000 2.925 46 V HA 0.688 4.808 4.120 0.000 0.000 0.311 46 V C -1.544 174.651 176.094 0.167 0.000 1.104 46 V CA -0.802 61.555 62.300 0.095 0.000 0.954 46 V CB 2.250 34.152 31.823 0.131 0.000 1.022 46 V HN 0.788 nan 8.190 nan 0.000 0.427 47 Y N 3.355 123.624 120.300 -0.051 0.000 2.278 47 Y HA 0.714 5.264 4.550 -0.000 0.000 0.328 47 Y C -0.487 175.390 175.900 -0.038 0.000 1.166 47 Y CA -0.480 57.605 58.100 -0.026 0.000 1.211 47 Y CB 1.075 39.504 38.460 -0.051 0.000 1.167 47 Y HN 0.812 nan 8.280 nan 0.000 0.434 48 A N 5.627 128.166 122.820 -0.469 0.000 2.318 48 A HA 0.777 5.097 4.320 0.000 0.000 0.324 48 A C -2.131 175.139 177.584 -0.524 0.000 1.170 48 A CA -0.664 51.135 52.037 -0.397 0.000 0.810 48 A CB 1.209 20.224 19.000 0.025 0.000 1.198 48 A HN 0.785 nan 8.150 nan 0.000 0.484 49 L N 2.185 123.064 121.223 -0.573 0.000 2.372 49 L HA 0.495 4.835 4.340 0.000 0.000 0.274 49 L C -0.897 175.795 176.870 -0.296 0.000 0.988 49 L CA -0.294 54.326 54.840 -0.367 0.000 0.833 49 L CB 1.791 43.676 42.059 -0.289 0.000 1.236 49 L HN 0.640 nan 8.230 nan 0.000 0.410 50 D N 2.929 123.235 120.400 -0.156 0.000 2.435 50 D HA 0.041 4.681 4.640 0.000 0.000 0.230 50 D C 1.298 177.559 176.300 -0.065 0.000 1.215 50 D CA 0.480 54.373 54.000 -0.178 0.000 0.947 50 D CB 1.150 41.983 40.800 0.055 0.000 1.048 50 D HN 0.781 nan 8.370 nan 0.000 0.512 51 T N 1.043 115.546 114.554 -0.085 0.000 2.969 51 T HA -0.236 4.114 4.350 0.000 0.000 0.271 51 T C 1.512 176.211 174.700 -0.002 0.000 1.127 51 T CA 1.230 63.316 62.100 -0.023 0.000 1.102 51 T CB 0.075 68.937 68.868 -0.010 0.000 0.855 51 T HN 0.399 nan 8.240 nan 0.000 0.536 52 K N 1.087 121.485 120.400 -0.005 0.000 2.063 52 K HA -0.005 4.315 4.320 0.000 0.000 0.204 52 K C 2.639 179.254 176.600 0.025 0.000 1.039 52 K CA 1.253 57.547 56.287 0.012 0.000 0.957 52 K CB -0.169 32.337 32.500 0.011 0.000 0.764 52 K HN 0.484 nan 8.250 nan 0.000 0.447 53 S N -1.258 114.465 115.700 0.038 0.000 2.478 53 S HA 0.158 4.628 4.470 0.000 0.000 0.222 53 S C 1.390 176.020 174.600 0.051 0.000 1.008 53 S CA 0.605 58.833 58.200 0.047 0.000 0.928 53 S CB 0.440 63.678 63.200 0.065 0.000 0.781 53 S HN 0.620 nan 8.310 nan 0.000 0.518 54 G N 1.443 110.277 108.800 0.056 0.000 2.176 54 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 54 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 54 G C -0.006 174.945 174.900 0.084 0.000 0.979 54 G CA 0.245 45.382 45.100 0.061 0.000 0.641 54 G HN 0.739 nan 8.290 nan 0.000 0.530 55 K N 1.110 121.578 120.400 0.112 0.000 2.485 55 K HA 0.319 4.639 4.320 0.000 0.000 0.277 55 K C 0.077 176.781 176.600 0.172 0.000 0.990 55 K CA 0.483 56.845 56.287 0.127 0.000 0.994 55 K CB 0.164 32.741 32.500 0.127 0.000 0.906 55 K HN 0.485 nan 8.250 nan 0.000 0.488 56 E N 1.925 122.181 120.200 0.094 0.000 2.277 56 E HA 0.411 4.761 4.350 0.000 0.000 0.266 56 E C -1.069 175.542 176.600 0.018 0.000 0.901 56 E CA -1.068 55.375 56.400 0.073 0.000 0.782 56 E CB 2.341 32.119 29.700 0.129 0.000 1.228 56 E HN 0.250 nan 8.360 nan 0.000 0.424 60 F N 2.171 122.179 119.950 0.097 0.000 3.130 60 F HA 0.248 4.775 4.527 -0.000 0.000 0.349 60 F C -0.927 174.950 175.800 0.128 0.000 1.158 60 F CA -0.581 57.472 58.000 0.088 0.000 1.274 60 F CB 0.666 39.703 39.000 0.063 0.000 1.594 60 F HN 0.673 nan 8.300 nan 0.000 0.720 61 N N 2.981 121.541 118.700 -0.232 0.000 2.735 61 N HA -0.216 4.524 4.740 0.000 0.000 0.248 61 N C 1.016 176.593 175.510 0.112 0.000 1.083 61 N CA 1.119 54.103 53.050 -0.109 0.000 0.703 61 N CB -0.930 37.507 38.487 -0.083 0.000 1.005 61 N HN 0.626 nan 8.380 nan 0.000 0.550 62 S N -1.028 114.725 115.700 0.089 0.000 2.423 62 S HA -0.081 4.389 4.470 0.000 0.000 0.231 62 S C 1.037 175.680 174.600 0.072 0.000 1.014 62 S CA 0.837 59.099 58.200 0.103 0.000 0.965 62 S CB 0.238 63.495 63.200 0.095 0.000 0.785 62 S HN 0.183 nan 8.310 nan 0.000 0.495 63 D N 0.987 121.411 120.400 0.041 0.000 2.349 63 D HA 0.214 4.854 4.640 0.000 0.000 0.214 63 D C 0.181 176.488 176.300 0.012 0.000 1.063 63 D CA 0.256 54.267 54.000 0.019 0.000 0.847 63 D CB 0.085 40.880 40.800 -0.007 0.000 0.933 63 D HN 0.379 nan 8.370 nan 0.000 0.513 64 K N 1.590 122.005 120.400 0.024 0.000 2.276 64 K HA 0.164 4.484 4.320 0.000 0.000 0.285 64 K C 0.064 176.593 176.600 -0.118 0.000 1.062 64 K CA -0.588 55.632 56.287 -0.112 0.000 0.918 64 K CB 0.783 33.158 32.500 -0.208 0.000 1.055 64 K HN -0.197 nan 8.250 nan 0.000 0.477 65 R N 3.594 123.992 120.500 -0.168 0.000 2.484 65 R HA 0.075 4.415 4.340 0.000 0.000 0.293 65 R C -0.526 175.611 176.300 -0.273 0.000 1.023 65 R CA 0.580 56.623 56.100 -0.095 0.000 1.037 65 R CB -0.099 30.157 30.300 -0.075 0.000 0.951 65 R HN 0.366 nan 8.270 nan 0.000 0.418 66 F N -0.077 119.841 119.950 -0.054 0.000 2.576 66 F HA 0.395 4.922 4.527 -0.000 0.000 0.313 66 F C 0.389 175.859 175.800 -0.550 0.000 1.078 66 F CA -0.988 56.840 58.000 -0.287 0.000 0.921 66 F CB 1.538 40.467 39.000 -0.119 0.000 1.232 66 F HN 0.508 nan 8.300 nan 0.000 0.459 67 A N 1.786 124.223 122.820 -0.637 0.000 2.477 67 A HA 0.242 4.562 4.320 0.000 0.000 0.246 67 A C 0.075 177.196 177.584 -0.772 0.000 1.078 67 A CA -0.118 51.527 52.037 -0.653 0.000 0.770 67 A CB -0.214 18.418 19.000 -0.613 0.000 1.011 67 A HN 0.844 nan 8.150 nan 0.000 0.494 68 Y N 1.386 121.357 120.300 -0.549 0.000 2.347 68 Y HA 0.397 4.947 4.550 0.000 0.000 0.294 68 Y C 1.302 176.915 175.900 -0.478 0.000 1.117 68 Y CA 0.276 57.920 58.100 -0.761 0.000 1.184 68 Y CB -1.172 36.973 38.460 -0.524 0.000 1.047 68 Y HN 1.469 nan 8.280 nan 0.000 0.546 69 A N 0.511 123.300 122.820 -0.051 0.000 5.570 69 A HA -0.319 4.001 4.320 0.000 0.000 0.277 69 A C 1.653 179.294 177.584 0.094 0.000 2.110 69 A CA 1.790 53.816 52.037 -0.018 0.000 0.715 69 A CB -2.156 16.774 19.000 -0.118 0.000 1.145 69 A HN 0.609 nan 8.150 nan 0.000 0.356 70 S N 0.535 116.246 115.700 0.018 0.000 2.561 70 S HA 0.036 4.507 4.470 0.000 0.000 0.225 70 S C 1.823 176.454 174.600 0.051 0.000 0.977 70 S CA 1.848 60.070 58.200 0.036 0.000 0.926 70 S CB -0.666 62.536 63.200 0.003 0.000 0.769 70 S HN 1.645 nan 8.310 nan 0.000 0.533 71 T N 1.246 115.818 114.554 0.030 0.000 2.849 71 T HA -0.144 4.206 4.350 0.000 0.000 0.270 71 T C 1.901 176.723 174.700 0.203 0.000 1.066 71 T CA 1.450 63.592 62.100 0.071 0.000 1.130 71 T CB -0.730 68.114 68.868 -0.040 0.000 0.864 71 T HN 0.518 nan 8.240 nan 0.000 0.481 72 S N 1.313 117.104 115.700 0.152 0.000 2.547 72 S HA 0.019 4.489 4.470 0.000 0.000 0.235 72 S C 1.821 176.460 174.600 0.065 0.000 0.980 72 S CA 0.265 58.530 58.200 0.108 0.000 0.941 72 S CB -0.526 62.544 63.200 -0.217 0.000 0.763 72 S HN 0.554 nan 8.310 nan 0.000 0.532 73 K N 0.859 121.307 120.400 0.080 0.000 2.365 73 K HA 0.173 4.493 4.320 0.000 0.000 0.199 73 K C 2.180 178.818 176.600 0.062 0.000 1.045 73 K CA 0.814 57.139 56.287 0.064 0.000 0.962 73 K CB -0.296 32.245 32.500 0.069 0.000 0.759 73 K HN 0.559 nan 8.250 nan 0.000 0.469 74 A N 1.108 123.983 122.820 0.092 0.000 2.016 74 A HA -0.063 4.257 4.320 0.000 0.000 0.217 74 A C 1.881 179.498 177.584 0.056 0.000 1.162 74 A CA 0.756 52.850 52.037 0.095 0.000 0.662 74 A CB -0.094 19.008 19.000 0.170 0.000 0.812 74 A HN 0.031 nan 8.150 nan 0.000 0.450 75 I N 0.884 121.466 120.570 0.020 0.000 2.206 75 I HA -0.173 3.997 4.170 0.000 0.000 0.239 75 I C 1.943 178.042 176.117 -0.030 0.000 1.078 75 I CA 1.254 62.522 61.300 -0.053 0.000 1.367 75 I CB -1.994 35.917 38.000 -0.148 0.000 1.078 75 I HN 0.413 nan 8.210 nan 0.000 0.413 76 N N 0.563 119.252 118.700 -0.018 0.000 2.104 76 N HA -0.168 4.572 4.740 0.000 0.000 0.190 76 N C 1.870 177.392 175.510 0.020 0.000 1.024 76 N CA 1.701 54.750 53.050 -0.001 0.000 0.853 76 N CB -0.116 38.376 38.487 0.009 0.000 1.008 76 N HN 0.252 nan 8.380 nan 0.000 0.424 77 S N 0.817 116.535 115.700 0.029 0.000 2.368 77 S HA -0.050 4.420 4.470 0.000 0.000 0.224 77 S C 2.244 176.869 174.600 0.041 0.000 1.029 77 S CA 0.906 59.132 58.200 0.043 0.000 0.988 77 S CB -0.324 62.898 63.200 0.036 0.000 0.838 77 S HN 0.453 nan 8.310 nan 0.000 0.462 78 A N 1.845 124.678 122.820 0.023 0.000 1.908 78 A HA -0.086 4.234 4.320 0.000 0.000 0.218 78 A C 2.089 179.682 177.584 0.015 0.000 1.181 78 A CA 1.323 53.369 52.037 0.015 0.000 0.627 78 A CB -0.815 18.186 19.000 0.000 0.000 0.818 78 A HN 0.476 nan 8.150 nan 0.000 0.445 79 I N -0.864 119.710 120.570 0.006 0.000 2.179 79 I HA -0.239 3.931 4.170 0.000 0.000 0.242 79 I C 2.413 178.543 176.117 0.021 0.000 1.088 79 I CA 1.549 62.851 61.300 0.005 0.000 1.357 79 I CB -0.337 37.659 38.000 -0.006 0.000 1.051 79 I HN 0.430 nan 8.210 nan 0.000 0.409 80 L N 0.584 121.826 121.223 0.032 0.000 2.362 80 L HA -0.095 4.245 4.340 0.000 0.000 0.219 80 L C 1.893 178.795 176.870 0.054 0.000 1.134 80 L CA 1.635 56.500 54.840 0.042 0.000 0.807 80 L CB -0.297 41.793 42.059 0.050 0.000 0.927 80 L HN 0.168 nan 8.230 nan 0.000 0.447 81 L N -0.933 120.328 121.223 0.064 0.000 2.591 81 L HA 0.077 4.417 4.340 0.000 0.000 0.228 81 L C 1.717 178.620 176.870 0.056 0.000 1.133 81 L CA 0.195 55.085 54.840 0.083 0.000 0.880 81 L CB -0.245 41.885 42.059 0.118 0.000 1.033 81 L HN 0.311 nan 8.230 nan 0.000 0.450 82 E N 0.113 120.334 120.200 0.036 0.000 2.472 82 E HA -0.067 4.283 4.350 0.000 0.000 0.196 82 E C 1.033 177.646 176.600 0.021 0.000 1.033 82 E CA 0.168 56.582 56.400 0.023 0.000 0.886 82 E CB 0.386 30.093 29.700 0.012 0.000 0.944 82 E HN 0.580 nan 8.360 nan 0.000 0.492 83 Q N -0.213 119.603 119.800 0.025 0.000 2.118 83 Q HA 0.242 4.582 4.340 0.000 0.000 0.219 83 Q C 0.149 176.162 176.000 0.021 0.000 0.794 83 Q CA -0.042 55.773 55.803 0.020 0.000 1.035 83 Q CB 1.037 29.785 28.738 0.017 0.000 1.177 83 Q HN -0.085 nan 8.270 nan 0.000 0.478 88 Y N 3.563 123.829 120.300 -0.057 0.000 2.132 88 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 88 Y C 1.818 177.652 175.900 -0.111 0.000 1.193 88 Y CA 2.991 61.027 58.100 -0.108 0.000 1.157 88 Y CB -0.515 37.882 38.460 -0.105 0.000 0.966 88 Y HN 0.587 nan 8.280 nan 0.000 0.511 89 N N -0.455 118.227 118.700 -0.030 0.000 2.635 89 N HA -0.103 4.637 4.740 0.000 0.000 0.191 89 N C 0.628 176.061 175.510 -0.128 0.000 1.155 89 N CA 1.210 54.198 53.050 -0.103 0.000 0.927 89 N CB -0.204 38.273 38.487 -0.017 0.000 0.976 89 N HN 0.359 nan 8.380 nan 0.000 0.448 90 K N -0.200 120.123 120.400 -0.127 0.000 2.564 90 K HA 0.233 4.553 4.320 0.000 0.000 0.201 90 K C 0.409 176.937 176.600 -0.120 0.000 1.086 90 K CA -0.124 56.103 56.287 -0.100 0.000 1.062 90 K CB 0.485 32.954 32.500 -0.051 0.000 0.849 90 K HN 0.135 nan 8.250 nan 0.000 0.529 91 L N 1.486 122.588 121.223 -0.202 0.000 2.478 91 L HA -0.097 4.243 4.340 0.000 0.000 0.223 91 L C 1.103 177.869 176.870 -0.173 0.000 1.140 91 L CA 0.831 55.554 54.840 -0.195 0.000 0.842 91 L CB -0.392 41.469 42.059 -0.331 0.000 0.953 91 L HN 0.319 nan 8.230 nan 0.000 0.452 92 N N 0.159 118.752 118.700 -0.178 0.000 2.461 92 N HA -0.086 4.654 4.740 0.000 0.000 0.188 92 N C 0.605 176.066 175.510 -0.081 0.000 1.134 92 N CA -0.067 52.904 53.050 -0.131 0.000 0.878 92 N CB -0.302 38.102 38.487 -0.138 0.000 0.972 92 N HN 0.125 nan 8.380 nan 0.000 0.456 93 K N 1.131 121.489 120.400 -0.070 0.000 2.412 93 K HA 0.112 4.432 4.320 0.000 0.000 0.281 93 K C -0.453 176.128 176.600 -0.032 0.000 1.027 93 K CA -0.123 56.138 56.287 -0.043 0.000 0.989 93 K CB 0.539 33.018 32.500 -0.035 0.000 0.935 93 K HN -0.042 nan 8.250 nan 0.000 0.475 94 K N 2.340 122.729 120.400 -0.018 0.000 2.087 94 K HA 0.484 4.804 4.320 0.000 0.000 0.255 94 K C -0.987 175.618 176.600 0.009 0.000 0.988 94 K CA -0.464 55.819 56.287 -0.007 0.000 0.915 94 K CB 1.482 33.987 32.500 0.008 0.000 1.043 94 K HN 0.572 nan 8.250 nan 0.000 0.457 95 V N -0.719 119.203 119.914 0.014 0.000 2.971 95 V HA 0.452 4.572 4.120 0.000 0.000 0.309 95 V C -1.171 174.964 176.094 0.068 0.000 1.130 95 V CA -0.964 61.359 62.300 0.038 0.000 0.964 95 V CB 1.563 33.396 31.823 0.017 0.000 1.029 95 V HN 0.860 nan 8.190 nan 0.000 0.427 96 H N 4.521 123.590 119.070 -0.001 0.000 2.548 96 H HA 0.668 5.224 4.556 0.000 0.000 0.331 96 H C -0.648 174.687 175.328 0.012 0.000 1.093 96 H CA -0.715 55.340 56.048 0.010 0.000 1.367 96 H CB 1.184 30.953 29.762 0.012 0.000 1.455 96 H HN 0.694 nan 8.280 nan 0.000 0.519 97 I N 5.859 126.127 120.570 -0.504 0.000 2.330 97 I HA 0.138 4.308 4.170 0.000 0.000 0.289 97 I C -0.249 175.556 176.117 -0.519 0.000 1.001 97 I CA -0.779 60.311 61.300 -0.350 0.000 1.193 97 I CB 0.380 38.290 38.000 -0.150 0.000 1.345 97 I HN 0.720 nan 8.210 nan 0.000 0.461 98 N N 6.078 124.610 118.700 -0.280 0.000 2.483 98 N HA 0.352 5.092 4.740 0.000 0.000 0.285 98 N C 0.494 175.975 175.510 -0.049 0.000 1.210 98 N CA -0.783 52.191 53.050 -0.127 0.000 0.931 98 N CB 1.166 39.682 38.487 0.048 0.000 1.220 98 N HN 0.268 nan 8.380 nan 0.000 0.542 99 K N -0.213 120.181 120.400 -0.011 0.000 2.059 99 K HA -0.281 4.039 4.320 0.000 0.000 0.212 99 K C 0.933 177.529 176.600 -0.006 0.000 1.050 99 K CA 2.314 58.598 56.287 -0.004 0.000 0.927 99 K CB -0.309 32.196 32.500 0.008 0.000 0.714 99 K HN 0.717 nan 8.250 nan 0.000 0.447 100 D N 0.971 121.370 120.400 -0.001 0.000 2.172 100 D HA -0.198 4.442 4.640 0.000 0.000 0.196 100 D C 1.333 177.622 176.300 -0.019 0.000 0.999 100 D CA 1.545 55.542 54.000 -0.005 0.000 0.856 100 D CB 0.026 40.829 40.800 0.005 0.000 0.934 100 D HN 0.129 nan 8.370 nan 0.000 0.453 101 D N -0.370 120.016 120.400 -0.023 0.000 2.317 101 D HA -0.027 4.613 4.640 0.000 0.000 0.211 101 D C 0.351 176.639 176.300 -0.021 0.000 0.966 101 D CA 0.151 54.134 54.000 -0.030 0.000 0.876 101 D CB 0.002 40.781 40.800 -0.036 0.000 0.927 101 D HN 0.292 nan 8.370 nan 0.000 0.519 102 I N 2.357 122.919 120.570 -0.013 0.000 2.587 102 I HA 0.022 4.192 4.170 0.000 0.000 0.284 102 I C 0.723 176.843 176.117 0.007 0.000 1.134 102 I CA -0.285 61.014 61.300 -0.002 0.000 1.410 102 I CB -0.145 37.854 38.000 -0.002 0.000 1.392 102 I HN -0.249 nan 8.210 nan 0.000 0.545 103 V N 3.245 123.171 119.914 0.020 0.000 3.102 103 V HA 0.911 5.031 4.120 0.000 0.000 0.312 103 V C 0.314 176.442 176.094 0.056 0.000 1.135 103 V CA -1.342 60.980 62.300 0.037 0.000 1.022 103 V CB 1.303 33.152 31.823 0.044 0.000 1.056 103 V HN 0.824 nan 8.190 nan 0.000 0.436 104 A N 1.283 124.149 122.820 0.077 0.000 2.583 104 A HA 0.361 4.681 4.320 0.000 0.000 0.231 104 A C 0.067 177.753 177.584 0.170 0.000 1.065 104 A CA 0.759 52.860 52.037 0.107 0.000 0.760 104 A CB -0.904 18.171 19.000 0.124 0.000 1.001 104 A HN 2.150 nan 8.150 nan 0.000 0.509 105 Y N 0.836 121.162 120.300 0.044 0.000 2.900 105 Y HA -0.202 4.348 4.550 -0.000 0.000 0.132 105 Y C 0.166 176.097 175.900 0.052 0.000 1.815 105 Y CA 1.266 59.395 58.100 0.048 0.000 1.009 105 Y CB -1.271 37.223 38.460 0.056 0.000 1.622 105 Y HN 0.676 nan 8.280 nan 0.000 0.332 106 S N 5.531 121.058 115.700 -0.289 0.000 2.539 106 S HA 0.230 4.700 4.470 0.000 0.000 0.185 106 S C -1.397 173.049 174.600 -0.256 0.000 1.181 106 S CA -0.234 57.856 58.200 -0.182 0.000 1.216 106 S CB 1.042 64.219 63.200 -0.039 0.000 1.476 106 S HN 0.395 nan 8.310 nan 0.000 0.395 107 P HA -0.195 nan 4.420 nan 0.000 0.220 107 P C 1.084 178.235 177.300 -0.249 0.000 1.155 107 P CA 1.381 64.250 63.100 -0.384 0.000 0.880 107 P CB 0.098 31.522 31.700 -0.460 0.000 0.790 108 I N -2.276 118.189 120.570 -0.175 0.000 2.499 108 I HA -0.044 4.126 4.170 0.000 0.000 0.243 108 I C 2.127 178.319 176.117 0.124 0.000 1.085 108 I CA 0.735 62.009 61.300 -0.044 0.000 1.422 108 I CB -1.829 36.177 38.000 0.010 0.000 1.165 108 I HN -0.097 nan 8.210 nan 0.000 0.440 109 L N 1.795 123.086 121.223 0.112 0.000 2.642 109 L HA -0.141 4.199 4.340 0.000 0.000 0.236 109 L C 2.216 179.172 176.870 0.144 0.000 1.169 109 L CA 1.152 56.105 54.840 0.188 0.000 0.851 109 L CB -1.114 40.976 42.059 0.052 0.000 0.968 109 L HN 0.535 nan 8.230 nan 0.000 0.453 110 E N -0.256 119.969 120.200 0.041 0.000 2.427 110 E HA -0.170 4.180 4.350 0.000 0.000 0.196 110 E C 1.215 177.794 176.600 -0.035 0.000 1.028 110 E CA 0.531 56.924 56.400 -0.011 0.000 0.864 110 E CB 0.015 29.681 29.700 -0.057 0.000 0.813 110 E HN 0.388 nan 8.360 nan 0.000 0.514 111 K N -0.243 120.121 120.400 -0.059 0.000 2.358 111 K HA 0.108 4.428 4.320 0.000 0.000 0.197 111 K C -0.027 176.346 176.600 -0.379 0.000 1.025 111 K CA 0.031 56.190 56.287 -0.212 0.000 1.104 111 K CB 0.301 32.636 32.500 -0.275 0.000 0.855 111 K HN 0.140 nan 8.250 nan 0.000 0.531 112 Y N 0.555 120.821 120.300 -0.056 0.000 2.555 112 Y HA 0.099 4.649 4.550 0.000 0.000 0.259 112 Y C 0.154 176.005 175.900 -0.082 0.000 1.179 112 Y CA -0.770 57.294 58.100 -0.061 0.000 1.230 112 Y CB 0.566 38.989 38.460 -0.063 0.000 1.146 112 Y HN -0.277 nan 8.280 nan 0.000 0.526 113 V N 1.380 121.300 119.914 0.011 0.000 2.500 113 V HA 0.124 4.244 4.120 0.000 0.000 0.267 113 V C 1.247 177.329 176.094 -0.020 0.000 0.977 113 V CA 1.215 63.505 62.300 -0.016 0.000 1.151 113 V CB -0.849 30.963 31.823 -0.019 0.000 1.013 113 V HN 0.731 nan 8.190 nan 0.000 0.467 114 G N 3.685 112.448 108.800 -0.061 0.000 2.131 114 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 114 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 114 G C -0.016 174.933 174.900 0.081 0.000 0.990 114 G CA 0.006 45.121 45.100 0.025 0.000 0.671 114 G HN 0.626 nan 8.290 nan 0.000 0.521 115 K N 0.215 120.626 120.400 0.020 0.000 2.267 115 K HA 0.532 4.852 4.320 0.000 0.000 0.246 115 K C -0.814 175.858 176.600 0.120 0.000 0.954 115 K CA -1.083 55.281 56.287 0.128 0.000 0.824 115 K CB 1.439 34.048 32.500 0.182 0.000 1.167 115 K HN 0.042 nan 8.250 nan 0.000 0.431 116 D N 1.241 121.744 120.400 0.172 0.000 2.354 116 D HA 0.423 5.063 4.640 0.000 0.000 0.247 116 D C -0.540 175.790 176.300 0.050 0.000 1.138 116 D CA -0.058 54.014 54.000 0.119 0.000 0.958 116 D CB 1.151 42.023 40.800 0.120 0.000 1.144 116 D HN 0.346 nan 8.370 nan 0.000 0.458 117 I N -0.176 120.365 120.570 -0.048 0.000 2.787 117 I HA 0.119 4.289 4.170 0.000 0.000 0.294 117 I C -0.380 175.674 176.117 -0.105 0.000 1.365 117 I CA -0.447 60.752 61.300 -0.167 0.000 1.029 117 I CB 1.932 39.669 38.000 -0.438 0.000 1.313 117 I HN 0.376 nan 8.210 nan 0.000 0.431 118 T N 4.229 118.729 114.554 -0.091 0.000 2.868 118 T HA 0.300 4.650 4.350 0.000 0.000 0.292 118 T C 1.401 176.066 174.700 -0.058 0.000 1.028 118 T CA -0.692 61.369 62.100 -0.065 0.000 1.059 118 T CB 1.170 69.999 68.868 -0.065 0.000 0.991 118 T HN 0.578 nan 8.240 nan 0.000 0.531 119 L N 0.483 121.679 121.223 -0.044 0.000 2.079 119 L HA -0.109 4.231 4.340 0.000 0.000 0.210 119 L C 2.907 179.786 176.870 0.015 0.000 1.081 119 L CA 1.772 56.603 54.840 -0.015 0.000 0.752 119 L CB -0.633 41.418 42.059 -0.013 0.000 0.896 119 L HN 0.862 nan 8.230 nan 0.000 0.433 120 K N 0.436 120.821 120.400 -0.026 0.000 2.032 120 K HA -0.199 4.121 4.320 0.000 0.000 0.209 120 K C 2.135 178.816 176.600 0.135 0.000 1.048 120 K CA 1.515 57.812 56.287 0.016 0.000 0.927 120 K CB -0.092 32.313 32.500 -0.159 0.000 0.712 120 K HN 0.251 nan 8.250 nan 0.000 0.441 121 A N 1.179 124.023 122.820 0.040 0.000 1.902 121 A HA -0.116 4.204 4.320 0.000 0.000 0.217 121 A C 2.133 179.732 177.584 0.025 0.000 1.181 121 A CA 1.271 53.326 52.037 0.030 0.000 0.623 121 A CB -0.625 18.335 19.000 -0.065 0.000 0.818 121 A HN 0.344 nan 8.150 nan 0.000 0.443 122 L N -0.492 120.729 121.223 -0.003 0.000 1.989 122 L HA -0.240 4.100 4.340 0.000 0.000 0.211 122 L C 2.557 179.467 176.870 0.066 0.000 1.071 122 L CA 1.713 56.556 54.840 0.005 0.000 0.749 122 L CB -0.531 41.529 42.059 0.003 0.000 0.890 122 L HN 0.411 nan 8.230 nan 0.000 0.431 123 I N -0.440 120.198 120.570 0.114 0.000 2.151 123 I HA -0.341 3.829 4.170 0.000 0.000 0.243 123 I C 2.481 178.640 176.117 0.071 0.000 1.080 123 I CA 1.501 62.874 61.300 0.121 0.000 1.339 123 I CB -0.380 37.758 38.000 0.230 0.000 1.039 123 I HN 0.329 nan 8.210 nan 0.000 0.409 124 E N 0.834 121.103 120.200 0.115 0.000 2.058 124 E HA -0.259 4.091 4.350 0.000 0.000 0.194 124 E C 2.349 179.015 176.600 0.110 0.000 0.997 124 E CA 1.425 57.873 56.400 0.080 0.000 0.801 124 E CB -0.234 29.562 29.700 0.160 0.000 0.746 124 E HN 0.533 nan 8.360 nan 0.000 0.450 125 A N 1.183 124.091 122.820 0.146 0.000 1.859 125 A HA -0.293 4.027 4.320 0.000 0.000 0.217 125 A C 2.329 180.030 177.584 0.195 0.000 1.198 125 A CA 2.570 54.728 52.037 0.202 0.000 0.629 125 A CB -0.964 18.105 19.000 0.115 0.000 0.830 125 A HN 0.353 nan 8.150 nan 0.000 0.446 126 S N -1.722 114.054 115.700 0.126 0.000 2.357 126 S HA -0.151 4.319 4.470 0.000 0.000 0.221 126 S C 1.991 176.641 174.600 0.084 0.000 1.031 126 S CA 1.954 60.226 58.200 0.121 0.000 0.982 126 S CB -0.406 62.853 63.200 0.098 0.000 0.853 126 S HN 0.276 nan 8.310 nan 0.000 0.458 127 M N 1.986 121.607 119.600 0.034 0.000 2.159 127 M HA 0.011 4.491 4.480 0.000 0.000 0.263 127 M C 2.034 178.301 176.300 -0.054 0.000 1.063 127 M CA 1.883 57.172 55.300 -0.018 0.000 1.110 127 M CB -1.114 31.438 32.600 -0.080 0.000 1.374 127 M HN 0.519 nan 8.290 nan 0.000 0.411 128 T N -2.496 112.005 114.554 -0.088 0.000 3.039 128 T HA 0.042 4.392 4.350 0.000 0.000 0.250 128 T C 0.808 175.237 174.700 -0.452 0.000 1.052 128 T CA 0.687 62.620 62.100 -0.278 0.000 1.125 128 T CB -0.120 68.527 68.868 -0.369 0.000 0.908 128 T HN 0.263 nan 8.240 nan 0.000 0.473 129 Y N 0.919 121.277 120.300 0.096 0.000 2.481 129 Y HA 0.438 4.988 4.550 0.000 0.000 0.247 129 Y C 1.140 177.214 175.900 0.290 0.000 1.151 129 Y CA -0.977 57.219 58.100 0.159 0.000 1.238 129 Y CB 0.180 38.706 38.460 0.109 0.000 1.179 129 Y HN -0.004 nan 8.280 nan 0.000 0.524 130 S N 1.056 116.930 115.700 0.290 0.000 3.587 130 S HA -0.220 4.250 4.470 0.000 0.000 0.337 130 S C -0.044 174.825 174.600 0.448 0.000 1.119 130 S CA 0.888 59.254 58.200 0.276 0.000 0.976 130 S CB -1.167 62.114 63.200 0.136 0.000 0.922 130 S HN 0.598 nan 8.310 nan 0.000 0.503 131 D N 0.923 121.536 120.400 0.356 0.000 2.417 131 D HA 0.083 4.723 4.640 0.000 0.000 0.250 131 D C 1.104 177.534 176.300 0.217 0.000 1.166 131 D CA -0.033 54.118 54.000 0.251 0.000 0.881 131 D CB 0.393 41.283 40.800 0.150 0.000 1.164 131 D HN 0.288 nan 8.370 nan 0.000 0.467 132 N N 2.138 120.970 118.700 0.220 0.000 2.368 132 N HA -0.086 4.654 4.740 0.000 0.000 0.176 132 N C 1.567 177.148 175.510 0.119 0.000 1.021 132 N CA 0.560 53.712 53.050 0.170 0.000 0.888 132 N CB -0.225 38.367 38.487 0.176 0.000 0.995 132 N HN 0.401 nan 8.380 nan 0.000 0.437 133 T N 1.245 115.851 114.554 0.086 0.000 2.803 133 T HA -0.071 4.279 4.350 0.000 0.000 0.269 133 T C 1.962 176.692 174.700 0.051 0.000 1.052 133 T CA 1.356 63.487 62.100 0.051 0.000 1.136 133 T CB -0.158 68.727 68.868 0.028 0.000 0.864 133 T HN 0.340 nan 8.240 nan 0.000 0.467 134 A N 2.023 124.880 122.820 0.062 0.000 1.854 134 A HA -0.066 4.254 4.320 0.000 0.000 0.214 134 A C 2.143 179.774 177.584 0.079 0.000 1.192 134 A CA 1.776 53.846 52.037 0.055 0.000 0.611 134 A CB -0.906 18.130 19.000 0.060 0.000 0.832 134 A HN 0.532 nan 8.150 nan 0.000 0.442 135 N N 0.541 119.302 118.700 0.103 0.000 2.205 135 N HA -0.188 4.552 4.740 0.000 0.000 0.186 135 N C 1.217 176.812 175.510 0.142 0.000 1.015 135 N CA 2.026 55.143 53.050 0.111 0.000 0.862 135 N CB -0.294 38.263 38.487 0.117 0.000 0.986 135 N HN 0.456 nan 8.380 nan 0.000 0.429 136 N N 0.046 118.846 118.700 0.167 0.000 2.300 136 N HA -0.049 4.691 4.740 0.000 0.000 0.179 136 N C 1.250 176.849 175.510 0.147 0.000 1.016 136 N CA 0.583 53.773 53.050 0.233 0.000 0.876 136 N CB -0.071 38.504 38.487 0.146 0.000 0.979 136 N HN 0.247 nan 8.380 nan 0.000 0.432 137 K N 1.269 121.720 120.400 0.084 0.000 2.025 137 K HA 0.054 4.374 4.320 0.000 0.000 0.207 137 K C 2.132 178.772 176.600 0.067 0.000 1.049 137 K CA 0.505 56.823 56.287 0.053 0.000 0.933 137 K CB -0.550 31.964 32.500 0.023 0.000 0.714 137 K HN 0.222 nan 8.250 nan 0.000 0.438 138 I N 1.163 121.777 120.570 0.073 0.000 2.127 138 I HA -0.315 3.855 4.170 0.000 0.000 0.241 138 I C 2.351 178.516 176.117 0.081 0.000 1.075 138 I CA 1.337 62.678 61.300 0.069 0.000 1.334 138 I CB -0.400 37.641 38.000 0.068 0.000 1.040 138 I HN 0.059 nan 8.210 nan 0.000 0.405 139 I N 0.387 121.025 120.570 0.112 0.000 2.194 139 I HA -0.320 3.850 4.170 0.000 0.000 0.246 139 I C 2.542 178.740 176.117 0.134 0.000 1.093 139 I CA 1.252 62.625 61.300 0.122 0.000 1.355 139 I CB -0.532 37.577 38.000 0.182 0.000 1.046 139 I HN 0.198 nan 8.210 nan 0.000 0.413 140 K N 0.604 121.090 120.400 0.143 0.000 2.057 140 K HA -0.154 4.166 4.320 0.000 0.000 0.207 140 K C 1.976 178.617 176.600 0.069 0.000 1.049 140 K CA 1.212 57.561 56.287 0.103 0.000 0.931 140 K CB -0.467 32.076 32.500 0.071 0.000 0.714 140 K HN 0.266 nan 8.250 nan 0.000 0.440 141 E N 0.659 120.894 120.200 0.058 0.000 2.160 141 E HA -0.124 4.226 4.350 0.000 0.000 0.195 141 E C 2.097 178.720 176.600 0.040 0.000 0.991 141 E CA 0.715 57.140 56.400 0.043 0.000 0.810 141 E CB -0.142 29.581 29.700 0.039 0.000 0.742 141 E HN 0.352 nan 8.360 nan 0.000 0.466 142 I N -0.874 119.723 120.570 0.045 0.000 2.286 142 I HA -0.117 4.053 4.170 0.000 0.000 0.245 142 I C 1.574 177.712 176.117 0.034 0.000 1.104 142 I CA 1.227 62.548 61.300 0.035 0.000 1.397 142 I CB 0.110 38.129 38.000 0.032 0.000 1.072 142 I HN 0.238 nan 8.210 nan 0.000 0.417 143 G N 0.122 108.949 108.800 0.045 0.000 2.240 143 G HA2 0.201 4.161 3.960 0.000 0.000 0.181 143 G HA3 0.201 4.161 3.960 0.000 0.000 0.181 143 G C 0.452 175.385 174.900 0.056 0.000 1.028 143 G CA -0.381 44.745 45.100 0.043 0.000 0.760 143 G HN 0.852 nan 8.290 nan 0.000 0.508 144 G N -0.761 108.084 108.800 0.075 0.000 2.712 144 G HA2 -0.013 3.947 3.960 0.000 0.000 0.683 144 G HA3 -0.013 3.947 3.960 0.000 0.000 0.683 144 G C 0.877 175.804 174.900 0.044 0.000 1.320 144 G CA -0.192 44.969 45.100 0.100 0.000 0.847 144 G HN 0.903 nan 8.290 nan 0.000 0.553 145 I N 0.345 120.922 120.570 0.012 0.000 2.530 145 I HA -0.232 3.938 4.170 0.000 0.000 0.257 145 I C 2.728 178.839 176.117 -0.011 0.000 1.179 145 I CA 2.046 63.314 61.300 -0.053 0.000 1.440 145 I CB -0.354 37.586 38.000 -0.100 0.000 1.087 145 I HN 0.548 nan 8.210 nan 0.000 0.440 146 K N 0.817 121.226 120.400 0.016 0.000 2.026 146 K HA -0.136 4.184 4.320 0.000 0.000 0.208 146 K C 2.079 178.685 176.600 0.011 0.000 1.048 146 K CA 1.098 57.396 56.287 0.018 0.000 0.929 146 K CB -0.242 32.276 32.500 0.029 0.000 0.713 146 K HN 0.080 nan 8.250 nan 0.000 0.439 147 K N 0.597 121.005 120.400 0.014 0.000 2.031 147 K HA -0.004 4.316 4.320 0.000 0.000 0.205 147 K C 2.200 178.800 176.600 -0.001 0.000 1.049 147 K CA 0.910 57.203 56.287 0.009 0.000 0.939 147 K CB -0.521 31.988 32.500 0.015 0.000 0.717 147 K HN -0.034 nan 8.250 nan 0.000 0.438 148 V N 2.576 122.486 119.914 -0.007 0.000 2.278 148 V HA -0.296 3.824 4.120 0.000 0.000 0.251 148 V C 2.434 178.514 176.094 -0.023 0.000 1.062 148 V CA 1.799 64.086 62.300 -0.022 0.000 1.038 148 V CB -0.364 31.437 31.823 -0.038 0.000 0.646 148 V HN 0.291 nan 8.190 nan 0.000 0.447 149 K N -0.381 120.010 120.400 -0.015 0.000 2.057 149 K HA -0.222 4.098 4.320 0.000 0.000 0.207 149 K C 2.203 178.800 176.600 -0.006 0.000 1.049 149 K CA 1.717 58.000 56.287 -0.007 0.000 0.931 149 K CB -0.377 32.124 32.500 0.002 0.000 0.714 149 K HN 0.497 nan 8.250 nan 0.000 0.440 150 Q N 1.371 121.169 119.800 -0.003 0.000 2.124 150 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 150 Q C 2.024 178.020 176.000 -0.008 0.000 0.977 150 Q CA 1.582 57.383 55.803 -0.002 0.000 0.850 150 Q CB -0.129 28.609 28.738 0.001 0.000 0.901 150 Q HN 0.059 nan 8.270 nan 0.000 0.429 151 R N -0.260 120.233 120.500 -0.012 0.000 2.073 151 R HA -0.007 4.333 4.340 0.000 0.000 0.234 151 R C 2.117 178.401 176.300 -0.027 0.000 1.134 151 R CA 1.607 57.696 56.100 -0.018 0.000 0.952 151 R CB -0.681 29.606 30.300 -0.022 0.000 0.850 151 R HN 0.431 nan 8.270 nan 0.000 0.433 152 L N 0.275 121.478 121.223 -0.032 0.000 2.131 152 L HA -0.166 4.174 4.340 0.000 0.000 0.210 152 L C 2.273 179.127 176.870 -0.027 0.000 1.092 152 L CA 1.562 56.377 54.840 -0.041 0.000 0.759 152 L CB -0.355 41.677 42.059 -0.045 0.000 0.903 152 L HN 0.188 nan 8.230 nan 0.000 0.435 153 K N 0.003 120.394 120.400 -0.016 0.000 2.062 153 K HA -0.149 4.171 4.320 0.000 0.000 0.205 153 K C 1.965 178.558 176.600 -0.011 0.000 1.051 153 K CA 1.193 57.474 56.287 -0.010 0.000 0.941 153 K CB -0.098 32.400 32.500 -0.004 0.000 0.719 153 K HN 0.340 nan 8.250 nan 0.000 0.440 154 E N 0.922 121.115 120.200 -0.012 0.000 2.153 154 E HA -0.147 4.203 4.350 0.000 0.000 0.194 154 E C 1.853 178.445 176.600 -0.014 0.000 0.988 154 E CA 0.803 57.197 56.400 -0.011 0.000 0.811 154 E CB -0.032 29.662 29.700 -0.010 0.000 0.746 154 E HN 0.250 nan 8.360 nan 0.000 0.466 155 L N -0.710 120.500 121.223 -0.022 0.000 2.395 155 L HA 0.055 4.395 4.340 0.000 0.000 0.218 155 L C 1.249 178.105 176.870 -0.024 0.000 1.130 155 L CA 0.537 55.361 54.840 -0.026 0.000 0.826 155 L CB 0.035 42.070 42.059 -0.040 0.000 0.941 155 L HN 0.292 nan 8.230 nan 0.000 0.451 156 G N 0.372 109.159 108.800 -0.021 0.000 2.167 156 G HA2 -0.209 3.751 3.960 0.000 0.000 0.194 156 G HA3 -0.209 3.751 3.960 0.000 0.000 0.194 156 G C -0.409 174.477 174.900 -0.024 0.000 1.027 156 G CA -0.124 44.965 45.100 -0.019 0.000 0.717 156 G HN 0.275 nan 8.290 nan 0.000 0.501 157 D N 0.310 120.695 120.400 -0.025 0.000 2.454 157 D HA 0.452 5.092 4.640 0.000 0.000 0.247 157 D C 1.053 177.349 176.300 -0.007 0.000 1.129 157 D CA -0.685 53.300 54.000 -0.024 0.000 0.877 157 D CB 0.558 41.330 40.800 -0.047 0.000 1.082 157 D HN 0.150 nan 8.370 nan 0.000 0.537 158 K N 2.315 122.716 120.400 0.002 0.000 2.414 158 K HA 0.157 4.477 4.320 0.000 0.000 0.204 158 K C 1.025 177.640 176.600 0.025 0.000 1.026 158 K CA -0.127 56.166 56.287 0.011 0.000 1.108 158 K CB 1.216 33.719 32.500 0.005 0.000 0.855 158 K HN 0.181 nan 8.250 nan 0.000 0.517 159 V N 1.092 121.027 119.914 0.035 0.000 2.490 159 V HA -0.034 4.086 4.120 0.000 0.000 0.238 159 V C 0.730 176.890 176.094 0.109 0.000 1.056 159 V CA 0.864 63.201 62.300 0.061 0.000 1.075 159 V CB -0.198 31.662 31.823 0.060 0.000 0.746 159 V HN 0.177 nan 8.190 nan 0.000 0.479 160 T N 2.848 117.484 114.554 0.136 0.000 2.822 160 T HA -0.040 4.310 4.350 0.000 0.000 0.288 160 T C 0.417 175.232 174.700 0.192 0.000 0.991 160 T CA 0.631 62.866 62.100 0.225 0.000 1.176 160 T CB -0.267 68.687 68.868 0.144 0.000 0.951 160 T HN 0.304 nan 8.240 nan 0.000 0.526 161 N N 4.476 123.327 118.700 0.252 0.000 2.908 161 N HA 0.267 5.007 4.740 0.000 0.000 0.316 161 N C -2.811 172.800 175.510 0.169 0.000 1.619 161 N CA -2.250 50.894 53.050 0.157 0.000 1.045 161 N CB 0.281 38.821 38.487 0.088 0.000 1.357 161 N HN 0.264 nan 8.380 nan 0.000 0.501 162 P HA -0.002 nan 4.420 nan 0.000 0.263 162 P C 0.237 177.574 177.300 0.062 0.000 1.195 162 P CA 0.083 63.280 63.100 0.161 0.000 0.762 162 P CB 1.465 33.216 31.700 0.085 0.000 0.799 163 V N 3.543 123.480 119.914 0.039 0.000 3.658 163 V HA 0.167 4.287 4.120 0.000 0.000 0.197 163 V C 1.030 177.128 176.094 0.007 0.000 1.295 163 V CA 0.576 62.887 62.300 0.019 0.000 1.298 163 V CB -0.355 31.481 31.823 0.021 0.000 1.347 163 V HN 0.359 nan 8.190 nan 0.000 0.548 164 R N -1.246 119.260 120.500 0.009 0.000 2.531 164 R HA 0.491 4.831 4.340 0.000 0.000 0.260 164 R C -0.979 175.306 176.300 -0.025 0.000 1.144 164 R CA -0.260 55.860 56.100 0.034 0.000 1.171 164 R CB 0.466 30.788 30.300 0.037 0.000 1.199 164 R HN 0.265 nan 8.270 nan 0.000 0.594 165 Y N -0.216 120.094 120.300 0.017 0.000 2.593 165 Y HA 0.202 4.752 4.550 0.000 0.000 0.330 165 Y C 0.106 176.003 175.900 -0.005 0.000 1.223 165 Y CA -0.508 57.605 58.100 0.021 0.000 1.350 165 Y CB 1.041 39.514 38.460 0.022 0.000 1.499 165 Y HN 0.407 nan 8.280 nan 0.000 0.554 166 E N 0.667 121.014 120.200 0.246 0.000 2.227 166 E HA 0.243 4.593 4.350 0.000 0.000 0.282 166 E C 0.218 176.886 176.600 0.113 0.000 1.015 166 E CA 0.136 56.609 56.400 0.122 0.000 0.823 166 E CB 0.474 30.259 29.700 0.142 0.000 1.081 166 E HN 0.475 nan 8.360 nan 0.000 0.396 167 I N 3.181 123.772 120.570 0.035 0.000 2.480 167 I HA -0.124 4.046 4.170 0.000 0.000 0.251 167 I C 1.214 177.146 176.117 -0.308 0.000 1.124 167 I CA 0.703 61.959 61.300 -0.074 0.000 1.444 167 I CB -0.593 37.388 38.000 -0.032 0.000 1.098 167 I HN 0.641 nan 8.210 nan 0.000 0.428 168 E N 1.355 121.348 120.200 -0.345 0.000 2.312 168 E HA -0.260 4.090 4.350 0.000 0.000 0.209 168 E C 1.839 178.126 176.600 -0.523 0.000 1.047 168 E CA 1.385 57.425 56.400 -0.600 0.000 0.840 168 E CB -0.790 28.842 29.700 -0.114 0.000 0.738 168 E HN 0.596 nan 8.360 nan 0.000 0.478 169 L N -1.084 119.985 121.223 -0.257 0.000 2.633 169 L HA 0.066 4.406 4.340 0.000 0.000 0.235 169 L C 1.059 177.821 176.870 -0.178 0.000 1.163 169 L CA 1.255 56.005 54.840 -0.151 0.000 0.859 169 L CB -0.162 41.871 42.059 -0.045 0.000 0.973 169 L HN -0.067 nan 8.230 nan 0.000 0.451 170 N N -0.780 117.733 118.700 -0.311 0.000 2.424 170 N HA -0.035 4.705 4.740 0.000 0.000 0.178 170 N C -0.096 175.462 175.510 0.080 0.000 1.060 170 N CA 0.449 53.412 53.050 -0.145 0.000 0.901 170 N CB -0.128 38.280 38.487 -0.130 0.000 0.979 170 N HN 0.417 nan 8.380 nan 0.000 0.451 171 Y N 1.499 121.837 120.300 0.064 0.000 2.603 171 Y HA 0.093 4.643 4.550 0.000 0.000 0.341 171 Y C 0.342 176.308 175.900 0.110 0.000 1.272 171 Y CA -1.625 56.526 58.100 0.085 0.000 1.891 171 Y CB -1.788 36.705 38.460 0.055 0.000 1.910 171 Y HN 0.022 nan 8.280 nan 0.000 0.432 172 Y N 1.277 121.673 120.300 0.159 0.000 2.480 172 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 172 Y C 0.239 176.178 175.900 0.065 0.000 1.220 172 Y CA -0.409 57.722 58.100 0.052 0.000 1.430 172 Y CB 0.938 39.417 38.460 0.030 0.000 1.311 172 Y HN 0.313 nan 8.280 nan 0.000 0.575 173 S N 7.210 122.383 115.700 -0.878 0.000 2.736 173 S HA 0.351 4.821 4.470 0.000 0.000 0.285 173 S C -1.952 171.857 174.600 -1.318 0.000 1.163 173 S CA -1.448 56.238 58.200 -0.856 0.000 1.025 173 S CB 1.336 64.325 63.200 -0.351 0.000 1.030 173 S HN 0.625 nan 8.310 nan 0.000 0.486 174 P HA -0.132 nan 4.420 nan 0.000 0.222 174 P C 0.670 177.684 177.300 -0.476 0.000 1.142 174 P CA 1.010 63.567 63.100 -0.905 0.000 0.788 174 P CB 0.225 31.510 31.700 -0.693 0.000 0.767 175 K N -0.354 119.796 120.400 -0.416 0.000 2.067 175 K HA 0.054 4.374 4.320 0.000 0.000 0.203 175 K C 1.606 178.090 176.600 -0.192 0.000 1.048 175 K CA 0.324 56.467 56.287 -0.240 0.000 0.954 175 K CB -0.304 32.087 32.500 -0.182 0.000 0.737 175 K HN 0.038 nan 8.250 nan 0.000 0.444 176 S N 0.770 116.343 115.700 -0.211 0.000 2.608 176 S HA 0.044 4.514 4.470 0.000 0.000 0.261 176 S C 0.352 174.893 174.600 -0.099 0.000 1.314 176 S CA -0.115 58.006 58.200 -0.132 0.000 0.992 176 S CB 0.547 63.679 63.200 -0.112 0.000 0.935 176 S HN 0.226 nan 8.310 nan 0.000 0.564 177 K N 0.760 121.126 120.400 -0.056 0.000 2.533 177 K HA 0.370 4.690 4.320 0.000 0.000 0.202 177 K C -0.522 176.062 176.600 -0.027 0.000 1.096 177 K CA -0.107 56.161 56.287 -0.031 0.000 1.056 177 K CB -0.126 32.359 32.500 -0.026 0.000 0.890 177 K HN 0.282 nan 8.250 nan 0.000 0.552 178 K N 2.694 123.073 120.400 -0.034 0.000 2.322 178 K HA 0.094 4.414 4.320 0.000 0.000 0.283 178 K C -0.599 175.945 176.600 -0.095 0.000 1.042 178 K CA 0.022 56.289 56.287 -0.034 0.000 0.958 178 K CB 0.326 32.815 32.500 -0.019 0.000 0.984 178 K HN 0.226 nan 8.250 nan 0.000 0.473 179 D N 1.418 121.744 120.400 -0.124 0.000 2.699 179 D HA -0.152 4.488 4.640 0.000 0.000 0.239 179 D C -0.386 175.398 176.300 -0.860 0.000 1.136 179 D CA 1.235 54.980 54.000 -0.426 0.000 0.668 179 D CB -1.212 39.370 40.800 -0.364 0.000 1.060 179 D HN 0.756 nan 8.370 nan 0.000 0.429 180 T N -3.785 110.538 114.554 -0.385 0.000 2.916 180 T HA 0.722 5.072 4.350 0.000 0.000 0.292 180 T C -0.224 174.564 174.700 0.147 0.000 1.064 180 T CA -0.503 61.454 62.100 -0.239 0.000 1.011 180 T CB 3.332 72.154 68.868 -0.077 0.000 1.152 180 T HN 0.072 nan 8.240 nan 0.000 0.510 181 S N -0.326 115.541 115.700 0.278 0.000 2.880 181 S HA 0.881 5.351 4.470 0.000 0.000 0.308 181 S C -1.154 173.704 174.600 0.429 0.000 1.195 181 S CA -0.194 58.278 58.200 0.453 0.000 0.866 181 S CB 1.257 64.936 63.200 0.798 0.000 1.254 181 S HN 1.475 nan 8.310 nan 0.000 0.571 182 T N -0.533 114.279 114.554 0.431 0.000 2.896 182 T HA 0.614 4.964 4.350 0.000 0.000 0.297 182 T C -2.546 172.301 174.700 0.246 0.000 1.108 182 T CA -1.643 60.676 62.100 0.365 0.000 1.004 182 T CB 1.220 70.194 68.868 0.178 0.000 1.159 182 T HN 0.253 nan 8.240 nan 0.000 0.499 183 P HA -0.172 nan 4.420 nan 0.000 0.216 183 P C 1.724 178.958 177.300 -0.111 0.000 1.167 183 P CA 2.311 65.337 63.100 -0.123 0.000 0.914 183 P CB -0.261 31.438 31.700 -0.002 0.000 0.793 184 A N -0.432 122.240 122.820 -0.248 0.000 1.877 184 A HA -0.145 4.175 4.320 0.000 0.000 0.216 184 A C 2.354 179.650 177.584 -0.480 0.000 1.186 184 A CA 2.393 53.947 52.037 -0.805 0.000 0.620 184 A CB -1.703 16.923 19.000 -0.624 0.000 0.822 184 A HN 0.198 nan 8.150 nan 0.000 0.443 185 A N -1.556 121.161 122.820 -0.172 0.000 1.908 185 A HA -0.088 4.232 4.320 0.000 0.000 0.218 185 A C 2.086 179.653 177.584 -0.028 0.000 1.181 185 A CA 1.686 53.682 52.037 -0.069 0.000 0.627 185 A CB -0.715 18.304 19.000 0.030 0.000 0.818 185 A HN 0.578 nan 8.150 nan 0.000 0.445 186 F N 0.682 120.604 119.950 -0.046 0.000 2.186 186 F HA 0.050 4.577 4.527 0.000 0.000 0.299 186 F C 2.408 178.174 175.800 -0.056 0.000 1.090 186 F CA 1.253 59.247 58.000 -0.011 0.000 1.307 186 F CB -0.490 38.549 39.000 0.065 0.000 1.019 186 F HN 0.244 nan 8.300 nan 0.000 0.489 187 G N -0.111 108.741 108.800 0.085 0.000 2.433 187 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 187 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 187 G C 1.747 176.703 174.900 0.094 0.000 1.186 187 G CA 0.810 46.006 45.100 0.159 0.000 0.779 187 G HN 0.269 nan 8.290 nan 0.000 0.543 188 K N -0.429 119.972 120.400 0.003 0.000 2.097 188 K HA -0.051 4.269 4.320 0.000 0.000 0.206 188 K C 2.767 179.348 176.600 -0.033 0.000 1.049 188 K CA 1.435 57.725 56.287 0.004 0.000 0.933 188 K CB -0.315 32.142 32.500 -0.070 0.000 0.717 188 K HN 0.195 nan 8.250 nan 0.000 0.442 189 T N 1.705 116.192 114.554 -0.111 0.000 2.720 189 T HA -0.100 4.250 4.350 0.000 0.000 0.268 189 T C 1.751 176.382 174.700 -0.115 0.000 1.037 189 T CA 1.028 63.036 62.100 -0.153 0.000 1.144 189 T CB -0.118 68.585 68.868 -0.276 0.000 0.864 189 T HN 0.114 nan 8.240 nan 0.000 0.444 190 L N 0.881 122.037 121.223 -0.112 0.000 2.083 190 L HA -0.111 4.229 4.340 0.000 0.000 0.209 190 L C 2.518 179.508 176.870 0.199 0.000 1.083 190 L CA 1.305 56.184 54.840 0.067 0.000 0.752 190 L CB -0.528 41.561 42.059 0.050 0.000 0.899 190 L HN 0.403 nan 8.230 nan 0.000 0.433 191 N N 0.128 118.910 118.700 0.136 0.000 2.039 191 N HA -0.218 4.522 4.740 0.000 0.000 0.193 191 N C 1.756 177.315 175.510 0.082 0.000 1.044 191 N CA 1.136 54.275 53.050 0.148 0.000 0.847 191 N CB 0.095 38.649 38.487 0.111 0.000 1.030 191 N HN 0.208 nan 8.380 nan 0.000 0.422 192 K N 0.194 120.617 120.400 0.038 0.000 2.360 192 K HA -0.082 4.238 4.320 0.000 0.000 0.201 192 K C 1.790 178.392 176.600 0.004 0.000 1.046 192 K CA 0.578 56.873 56.287 0.013 0.000 0.945 192 K CB 0.101 32.598 32.500 -0.005 0.000 0.750 192 K HN 0.324 nan 8.250 nan 0.000 0.464 193 L N -0.337 120.891 121.223 0.008 0.000 2.185 193 L HA -0.011 4.329 4.340 0.000 0.000 0.198 193 L C 2.072 178.932 176.870 -0.016 0.000 1.079 193 L CA 0.794 55.631 54.840 -0.006 0.000 0.780 193 L CB -0.042 42.008 42.059 -0.015 0.000 0.955 193 L HN 0.066 nan 8.230 nan 0.000 0.462 194 I N -0.473 120.084 120.570 -0.021 0.000 2.726 194 I HA 0.061 4.231 4.170 0.000 0.000 0.243 194 I C 1.241 177.277 176.117 -0.135 0.000 1.082 194 I CA 0.085 61.306 61.300 -0.131 0.000 1.447 194 I CB -0.064 37.732 38.000 -0.340 0.000 1.250 194 I HN 0.001 nan 8.210 nan 0.000 0.453 195 A N 2.006 124.774 122.820 -0.087 0.000 2.496 195 A HA 0.083 4.403 4.320 0.000 0.000 0.278 195 A C 0.144 177.731 177.584 0.004 0.000 1.137 195 A CA 0.089 52.112 52.037 -0.024 0.000 0.805 195 A CB -0.952 18.125 19.000 0.129 0.000 1.077 195 A HN 0.651 nan 8.150 nan 0.000 0.513 196 N N 0.176 118.867 118.700 -0.015 0.000 2.735 196 N HA -0.159 4.581 4.740 0.000 0.000 0.248 196 N C 0.232 175.739 175.510 -0.005 0.000 1.083 196 N CA 1.486 54.533 53.050 -0.005 0.000 0.703 196 N CB -1.436 37.056 38.487 0.009 0.000 1.005 196 N HN 1.071 nan 8.380 nan 0.000 0.550 197 G N -0.183 108.609 108.800 -0.015 0.000 2.568 197 G HA2 0.479 4.439 3.960 0.000 0.000 0.313 197 G HA3 0.479 4.439 3.960 0.000 0.000 0.313 197 G C 0.651 175.542 174.900 -0.015 0.000 1.227 197 G CA -0.722 44.371 45.100 -0.011 0.000 0.979 197 G HN 0.275 nan 8.290 nan 0.000 0.486 198 K N 0.095 120.489 120.400 -0.010 0.000 2.678 198 K HA -0.004 4.316 4.320 0.000 0.000 0.194 198 K C 0.271 176.867 176.600 -0.007 0.000 1.031 198 K CA 0.233 56.516 56.287 -0.008 0.000 0.961 198 K CB -0.528 31.969 32.500 -0.004 0.000 0.793 198 K HN 0.226 nan 8.250 nan 0.000 0.492 199 L N 2.102 123.318 121.223 -0.012 0.000 2.453 199 L HA 0.048 4.388 4.340 0.000 0.000 0.261 199 L C 0.806 177.669 176.870 -0.011 0.000 1.179 199 L CA -0.552 54.285 54.840 -0.005 0.000 0.813 199 L CB 1.122 43.174 42.059 -0.012 0.000 1.110 199 L HN 0.281 nan 8.230 nan 0.000 0.466 200 S N 0.459 116.155 115.700 -0.005 0.000 2.632 200 S HA 0.145 4.615 4.470 0.000 0.000 0.267 200 S C 0.823 175.396 174.600 -0.046 0.000 1.276 200 S CA -0.675 57.513 58.200 -0.020 0.000 0.998 200 S CB 1.462 64.656 63.200 -0.011 0.000 0.953 200 S HN 0.661 nan 8.310 nan 0.000 0.547 201 K N 0.883 121.247 120.400 -0.059 0.000 2.052 201 K HA -0.258 4.062 4.320 0.000 0.000 0.215 201 K C 1.775 178.300 176.600 -0.124 0.000 1.053 201 K CA 2.340 58.578 56.287 -0.081 0.000 0.934 201 K CB -0.426 32.029 32.500 -0.076 0.000 0.717 201 K HN 0.730 nan 8.250 nan 0.000 0.450 202 E N 0.478 120.566 120.200 -0.186 0.000 2.023 202 E HA -0.170 4.180 4.350 0.000 0.000 0.196 202 E C 1.895 178.321 176.600 -0.290 0.000 1.003 202 E CA 1.605 57.770 56.400 -0.392 0.000 0.809 202 E CB -0.318 28.988 29.700 -0.656 0.000 0.755 202 E HN 0.325 nan 8.360 nan 0.000 0.449 203 N N 0.293 118.918 118.700 -0.124 0.000 2.205 203 N HA -0.178 4.562 4.740 0.000 0.000 0.186 203 N C 1.506 177.054 175.510 0.063 0.000 1.015 203 N CA 1.103 54.195 53.050 0.069 0.000 0.862 203 N CB -0.114 38.424 38.487 0.086 0.000 0.986 203 N HN 0.126 nan 8.380 nan 0.000 0.429 204 K N 0.963 121.349 120.400 -0.023 0.000 2.167 204 K HA -0.016 4.304 4.320 0.000 0.000 0.203 204 K C 1.869 178.426 176.600 -0.071 0.000 1.052 204 K CA 0.836 57.088 56.287 -0.059 0.000 0.956 204 K CB 0.159 32.612 32.500 -0.079 0.000 0.735 204 K HN 0.019 nan 8.250 nan 0.000 0.451 205 K N -0.295 120.068 120.400 -0.062 0.000 2.116 205 K HA -0.112 4.208 4.320 0.000 0.000 0.203 205 K C 1.918 178.520 176.600 0.003 0.000 1.052 205 K CA 0.762 57.012 56.287 -0.061 0.000 0.952 205 K CB -0.170 32.279 32.500 -0.086 0.000 0.729 205 K HN 0.095 nan 8.250 nan 0.000 0.446 206 F N 1.756 121.639 119.950 -0.113 0.000 2.102 206 F HA -0.172 4.355 4.527 0.000 0.000 0.298 206 F C 1.794 177.589 175.800 -0.008 0.000 1.105 206 F CA 1.041 59.022 58.000 -0.033 0.000 1.239 206 F CB -0.504 38.518 39.000 0.037 0.000 0.991 206 F HN 0.055 nan 8.300 nan 0.000 0.474 207 L N 0.297 121.416 121.223 -0.174 0.000 2.072 207 L HA -0.077 4.263 4.340 0.000 0.000 0.205 207 L C 2.140 178.890 176.870 -0.199 0.000 1.079 207 L CA 1.667 56.345 54.840 -0.271 0.000 0.752 207 L CB -1.045 40.937 42.059 -0.128 0.000 0.906 207 L HN 0.220 nan 8.230 nan 0.000 0.436 208 L N -0.743 120.395 121.223 -0.141 0.000 2.191 208 L HA -0.209 4.131 4.340 0.000 0.000 0.212 208 L C 1.863 178.689 176.870 -0.073 0.000 1.103 208 L CA 1.179 55.960 54.840 -0.098 0.000 0.769 208 L CB -0.528 41.476 42.059 -0.092 0.000 0.908 208 L HN 0.291 nan 8.230 nan 0.000 0.438 209 D N -0.295 120.046 120.400 -0.099 0.000 2.194 209 D HA -0.085 4.555 4.640 0.000 0.000 0.204 209 D C 2.274 178.513 176.300 -0.103 0.000 0.964 209 D CA 0.707 54.662 54.000 -0.075 0.000 0.846 209 D CB 0.105 40.885 40.800 -0.035 0.000 0.962 209 D HN 0.197 nan 8.370 nan 0.000 0.490 210 L N -0.270 120.837 121.223 -0.193 0.000 2.291 210 L HA -0.019 4.321 4.340 0.000 0.000 0.214 210 L C 1.970 178.771 176.870 -0.115 0.000 1.120 210 L CA 0.623 55.346 54.840 -0.195 0.000 0.799 210 L CB -0.142 41.721 42.059 -0.326 0.000 0.925 210 L HN 0.131 nan 8.230 nan 0.000 0.446 211 M N -1.420 118.136 119.600 -0.074 0.000 2.447 211 M HA -0.050 4.430 4.480 0.000 0.000 0.266 211 M C 2.101 178.408 176.300 0.013 0.000 1.120 211 M CA 1.106 56.401 55.300 -0.009 0.000 1.166 211 M CB 0.040 32.672 32.600 0.052 0.000 1.349 211 M HN 0.145 nan 8.290 nan 0.000 0.463 212 L N 0.492 121.723 121.223 0.012 0.000 2.072 212 L HA -0.155 4.185 4.340 0.000 0.000 0.205 212 L C 1.677 178.549 176.870 0.004 0.000 1.079 212 L CA 0.924 55.780 54.840 0.026 0.000 0.752 212 L CB -0.402 41.669 42.059 0.019 0.000 0.906 212 L HN 0.348 nan 8.230 nan 0.000 0.436 213 N N 0.437 119.126 118.700 -0.018 0.000 2.398 213 N HA -0.028 4.712 4.740 0.000 0.000 0.188 213 N C -0.051 175.433 175.510 -0.044 0.000 1.122 213 N CA 0.074 53.110 53.050 -0.023 0.000 0.866 213 N CB -0.543 37.932 38.487 -0.019 0.000 0.970 213 N HN 0.517 nan 8.380 nan 0.000 0.462 214 N N 0.212 118.876 118.700 -0.060 0.000 2.518 214 N HA 0.097 4.837 4.740 0.000 0.000 0.283 214 N C 0.309 175.783 175.510 -0.061 0.000 1.119 214 N CA -0.350 52.641 53.050 -0.099 0.000 0.983 214 N CB 0.902 39.310 38.487 -0.131 0.000 1.139 214 N HN -0.330 nan 8.380 nan 0.000 0.465 215 K N 1.106 121.468 120.400 -0.063 0.000 2.504 215 K HA 0.137 4.457 4.320 0.000 0.000 0.199 215 K C 0.068 176.659 176.600 -0.014 0.000 1.028 215 K CA 0.046 56.319 56.287 -0.023 0.000 1.164 215 K CB -0.114 32.385 32.500 -0.002 0.000 0.877 215 K HN 0.595 nan 8.250 nan 0.000 0.508 216 S N -0.454 115.230 115.700 -0.026 0.000 2.524 216 S HA 0.074 4.544 4.470 0.000 0.000 0.215 216 S C 1.317 175.909 174.600 -0.014 0.000 0.986 216 S CA 0.111 58.302 58.200 -0.014 0.000 0.911 216 S CB 0.729 63.919 63.200 -0.016 0.000 0.805 216 S HN 0.437 nan 8.310 nan 0.000 0.501 217 G N 0.672 109.463 108.800 -0.014 0.000 3.899 217 G HA2 0.177 4.137 3.960 0.000 0.000 0.293 217 G HA3 0.177 4.137 3.960 0.000 0.000 0.293 217 G C 0.094 174.987 174.900 -0.012 0.000 1.054 217 G CA -0.290 44.801 45.100 -0.015 0.000 0.846 217 G HN 0.157 nan 8.290 nan 0.000 0.525 218 D N 0.811 121.206 120.400 -0.008 0.000 2.144 218 D HA -0.104 4.536 4.640 0.000 0.000 0.199 218 D C 2.783 179.078 176.300 -0.008 0.000 0.984 218 D CA 1.863 55.861 54.000 -0.004 0.000 0.834 218 D CB 0.045 40.846 40.800 0.002 0.000 0.955 218 D HN 0.415 nan 8.370 nan 0.000 0.465 219 T N -2.396 112.150 114.554 -0.013 0.000 3.100 219 T HA 0.186 4.536 4.350 0.000 0.000 0.253 219 T C 1.596 176.277 174.700 -0.032 0.000 1.118 219 T CA 0.039 62.128 62.100 -0.018 0.000 1.058 219 T CB 0.036 68.894 68.868 -0.016 0.000 0.953 219 T HN -0.014 nan 8.240 nan 0.000 0.515 220 L N -0.112 121.090 121.223 -0.035 0.000 2.583 220 L HA 0.474 4.814 4.340 0.000 0.000 0.165 220 L C 2.278 179.117 176.870 -0.051 0.000 1.560 220 L CA -0.503 54.309 54.840 -0.048 0.000 3.120 220 L CB -0.307 41.725 42.059 -0.046 0.000 2.974 220 L HN -0.068 nan 8.230 nan 0.000 0.955 221 I N -0.066 120.472 120.570 -0.054 0.000 2.264 221 I HA -0.292 3.878 4.170 0.000 0.000 0.248 221 I C 2.456 178.544 176.117 -0.048 0.000 1.111 221 I CA 1.424 62.688 61.300 -0.060 0.000 1.382 221 I CB -0.309 37.652 38.000 -0.065 0.000 1.060 221 I HN 0.410 nan 8.210 nan 0.000 0.418 222 K N 0.430 120.813 120.400 -0.028 0.000 2.152 222 K HA -0.240 4.080 4.320 0.000 0.000 0.206 222 K C 1.725 178.314 176.600 -0.018 0.000 1.048 222 K CA 1.677 57.958 56.287 -0.011 0.000 0.933 222 K CB -0.122 32.379 32.500 0.002 0.000 0.721 222 K HN 0.211 nan 8.250 nan 0.000 0.447 223 D N -0.564 119.821 120.400 -0.025 0.000 2.084 223 D HA -0.108 4.532 4.640 0.000 0.000 0.194 223 D C 1.859 178.137 176.300 -0.038 0.000 0.990 223 D CA 1.574 55.560 54.000 -0.024 0.000 0.826 223 D CB -0.398 40.387 40.800 -0.025 0.000 0.971 223 D HN 0.265 nan 8.370 nan 0.000 0.453 224 G N 0.288 109.055 108.800 -0.055 0.000 2.421 224 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 224 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 224 G C 0.666 175.496 174.900 -0.116 0.000 1.171 224 G CA 1.254 46.309 45.100 -0.075 0.000 0.775 224 G HN 0.333 nan 8.290 nan 0.000 0.543 225 V N -1.077 118.746 119.914 -0.152 0.000 2.686 225 V HA 0.469 4.589 4.120 0.000 0.000 0.295 225 V C -2.237 173.754 176.094 -0.172 0.000 1.055 225 V CA -2.650 59.478 62.300 -0.286 0.000 1.050 225 V CB 1.002 32.571 31.823 -0.423 0.000 0.984 225 V HN -0.027 nan 8.190 nan 0.000 0.482 226 P HA 0.080 nan 4.420 nan 0.000 0.266 226 P C 0.515 177.909 177.300 0.156 0.000 1.193 226 P CA -0.083 63.037 63.100 0.033 0.000 0.770 226 P CB 0.354 32.123 31.700 0.116 0.000 0.836 227 K N 1.779 122.244 120.400 0.108 0.000 2.589 227 K HA -0.107 4.213 4.320 0.000 0.000 0.195 227 K C 0.547 177.220 176.600 0.121 0.000 1.040 227 K CA 1.155 57.503 56.287 0.100 0.000 0.950 227 K CB -0.543 31.993 32.500 0.060 0.000 0.781 227 K HN 0.471 nan 8.250 nan 0.000 0.486 228 D N -0.889 119.619 120.400 0.180 0.000 2.289 228 D HA -0.100 4.540 4.640 0.000 0.000 0.207 228 D C 0.158 176.489 176.300 0.052 0.000 0.966 228 D CA 0.473 54.536 54.000 0.105 0.000 0.868 228 D CB -0.224 40.638 40.800 0.104 0.000 0.943 228 D HN 0.114 nan 8.370 nan 0.000 0.514 229 Y N 1.584 121.904 120.300 0.032 0.000 2.404 229 Y HA 0.227 4.777 4.550 0.000 0.000 0.344 229 Y C 1.000 176.937 175.900 0.062 0.000 0.995 229 Y CA -0.428 57.700 58.100 0.046 0.000 1.201 229 Y CB 0.623 39.095 38.460 0.020 0.000 1.151 229 Y HN -0.404 nan 8.280 nan 0.000 0.517 230 K N 2.380 122.888 120.400 0.180 0.000 2.237 230 K HA 0.548 4.868 4.320 0.000 0.000 0.270 230 K C -1.072 175.671 176.600 0.238 0.000 1.015 230 K CA -0.446 55.947 56.287 0.177 0.000 0.949 230 K CB 0.943 33.532 32.500 0.149 0.000 0.976 230 K HN 0.342 nan 8.250 nan 0.000 0.472 231 V N 1.857 121.878 119.914 0.178 0.000 2.569 231 V HA 0.410 4.530 4.120 0.000 0.000 0.301 231 V C -0.893 175.285 176.094 0.140 0.000 1.044 231 V CA -1.031 61.357 62.300 0.147 0.000 0.874 231 V CB 1.591 33.465 31.823 0.085 0.000 1.002 231 V HN 0.855 nan 8.190 nan 0.000 0.424 232 A N 4.420 127.351 122.820 0.184 0.000 2.273 232 A HA 0.854 5.174 4.320 0.000 0.000 0.315 232 A C -0.491 177.197 177.584 0.174 0.000 1.256 232 A CA -0.406 51.735 52.037 0.174 0.000 0.851 232 A CB 0.576 19.713 19.000 0.229 0.000 1.172 232 A HN 0.886 nan 8.150 nan 0.000 0.508 233 D N 1.310 121.772 120.400 0.103 0.000 2.781 233 D HA 0.752 5.392 4.640 0.000 0.000 0.295 233 D C -0.977 175.359 176.300 0.060 0.000 1.143 233 D CA -0.675 53.370 54.000 0.076 0.000 1.076 233 D CB 1.414 42.229 40.800 0.024 0.000 1.444 233 D HN 0.234 nan 8.370 nan 0.000 0.567 234 K N -0.121 120.306 120.400 0.046 0.000 2.575 234 K HA 0.393 4.713 4.320 0.000 0.000 0.255 234 K C -1.222 175.392 176.600 0.024 0.000 0.953 234 K CA -0.303 56.007 56.287 0.039 0.000 0.840 234 K CB 1.495 34.040 32.500 0.074 0.000 1.303 234 K HN 0.620 nan 8.250 nan 0.000 0.438 235 S N 1.465 117.167 115.700 0.003 0.000 2.768 235 S HA 0.977 5.447 4.470 0.000 0.000 0.300 235 S C 0.076 174.660 174.600 -0.026 0.000 1.122 235 S CA -0.266 57.925 58.200 -0.015 0.000 0.995 235 S CB 1.627 64.811 63.200 -0.026 0.000 1.195 235 S HN 0.992 nan 8.310 nan 0.000 0.547 236 G N -0.807 107.962 108.800 -0.050 0.000 2.579 236 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 236 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 236 G C -2.257 172.593 174.900 -0.083 0.000 1.484 236 G CA -0.620 44.439 45.100 -0.069 0.000 0.813 236 G HN 0.764 nan 8.290 nan 0.000 0.515 237 Q N -0.109 119.643 119.800 -0.080 0.000 2.284 237 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 237 Q C -1.049 174.927 176.000 -0.040 0.000 1.026 237 Q CA -0.524 55.241 55.803 -0.063 0.000 0.831 237 Q CB 2.115 30.824 28.738 -0.049 0.000 1.322 237 Q HN 0.616 nan 8.270 nan 0.000 0.419 241 Y N -0.211 120.187 120.300 0.162 0.000 3.305 241 Y HA -0.109 4.441 4.550 0.000 0.000 0.212 241 Y C 1.205 177.185 175.900 0.134 0.000 1.248 241 Y CA 1.068 59.273 58.100 0.175 0.000 1.359 241 Y CB -2.483 36.159 38.460 0.302 0.000 1.407 241 Y HN 1.634 nan 8.280 nan 0.000 0.572 242 A N -1.201 121.703 122.820 0.141 0.000 2.704 242 A HA -0.234 4.086 4.320 0.000 0.000 0.299 242 A C 0.910 178.537 177.584 0.072 0.000 1.507 242 A CA 1.084 53.171 52.037 0.082 0.000 0.776 242 A CB -1.624 17.414 19.000 0.063 0.000 1.027 242 A HN 0.748 nan 8.150 nan 0.000 0.475 243 S N -0.091 115.648 115.700 0.066 0.000 3.829 243 S HA 0.274 4.744 4.470 0.000 0.000 0.250 243 S C 0.475 175.029 174.600 -0.077 0.000 1.263 243 S CA 0.040 58.218 58.200 -0.036 0.000 0.955 243 S CB -0.195 62.914 63.200 -0.152 0.000 1.611 243 S HN 0.620 nan 8.310 nan 0.000 0.483 244 R N 3.685 124.149 120.500 -0.061 0.000 2.196 244 R HA 0.297 4.638 4.340 0.000 0.000 0.340 244 R C -0.274 175.974 176.300 -0.086 0.000 1.043 244 R CA -0.096 55.960 56.100 -0.072 0.000 0.883 244 R CB -0.060 30.202 30.300 -0.063 0.000 1.078 244 R HN 0.365 nan 8.270 nan 0.000 0.462 245 N N 1.997 120.645 118.700 -0.087 0.000 2.525 245 N HA 0.397 5.137 4.740 0.000 0.000 0.288 245 N C -1.388 174.121 175.510 -0.002 0.000 1.242 245 N CA -0.649 52.391 53.050 -0.017 0.000 0.905 245 N CB 1.502 39.953 38.487 -0.060 0.000 1.258 245 N HN 0.462 nan 8.380 nan 0.000 0.551 246 D N 0.161 120.581 120.400 0.034 0.000 2.301 246 D HA 0.155 4.795 4.640 0.000 0.000 0.203 246 D C -1.472 174.804 176.300 -0.041 0.000 1.300 246 D CA -0.392 53.601 54.000 -0.012 0.000 0.899 246 D CB 0.667 41.444 40.800 -0.039 0.000 1.597 246 D HN 0.282 nan 8.370 nan 0.000 0.538 247 V N 0.971 120.869 119.914 -0.026 0.000 2.532 247 V HA 1.070 5.190 4.120 0.000 0.000 0.295 247 V C -0.138 175.886 176.094 -0.116 0.000 1.041 247 V CA -0.190 62.060 62.300 -0.083 0.000 0.926 247 V CB 1.086 32.918 31.823 0.016 0.000 0.992 247 V HN 0.755 nan 8.190 nan 0.000 0.457 248 A N 3.561 126.230 122.820 -0.252 0.000 2.602 248 A HA 0.890 5.210 4.320 0.000 0.000 0.290 248 A C -1.514 175.784 177.584 -0.478 0.000 1.114 248 A CA -0.625 51.279 52.037 -0.222 0.000 0.683 248 A CB 1.619 20.568 19.000 -0.085 0.000 1.281 248 A HN 0.898 nan 8.150 nan 0.000 0.416 249 F N 1.044 120.922 119.950 -0.119 0.000 2.443 249 F HA 0.451 4.978 4.527 0.000 0.000 0.369 249 F C 0.027 175.588 175.800 -0.397 0.000 1.090 249 F CA -0.544 57.300 58.000 -0.261 0.000 1.129 249 F CB 1.748 40.636 39.000 -0.187 0.000 1.367 249 F HN 0.272 nan 8.300 nan 0.000 0.465 250 V N 3.041 122.791 119.914 -0.273 0.000 2.530 250 V HA 0.101 4.221 4.120 0.000 0.000 0.282 250 V C -0.561 175.301 176.094 -0.385 0.000 1.048 250 V CA -0.612 61.575 62.300 -0.189 0.000 0.997 250 V CB 0.424 32.207 31.823 -0.067 0.000 0.987 250 V HN 0.430 nan 8.190 nan 0.000 0.477 251 Y N 5.487 125.800 120.300 0.023 0.000 2.593 251 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 251 Y C -2.162 173.574 175.900 -0.273 0.000 0.986 251 Y CA -2.915 55.137 58.100 -0.080 0.000 1.262 251 Y CB 0.881 39.302 38.460 -0.064 0.000 1.098 251 Y HN 0.518 nan 8.280 nan 0.000 0.506 252 P HA -0.089 nan 4.420 nan 0.000 0.265 252 P C -0.038 176.967 177.300 -0.491 0.000 1.193 252 P CA -0.278 62.364 63.100 -0.764 0.000 0.765 252 P CB 0.661 32.172 31.700 -0.314 0.000 0.823 253 K N 3.252 123.291 120.400 -0.603 0.000 2.437 253 K HA 0.051 4.371 4.320 0.000 0.000 0.277 253 K C 1.029 177.539 176.600 -0.150 0.000 1.073 253 K CA 1.357 57.489 56.287 -0.258 0.000 1.105 253 K CB -1.219 31.178 32.500 -0.171 0.000 0.881 253 K HN 0.821 nan 8.250 nan 0.000 0.475 254 G N 3.138 111.882 108.800 -0.095 0.000 2.142 254 G HA2 -0.251 3.709 3.960 0.000 0.000 0.225 254 G HA3 -0.251 3.709 3.960 0.000 0.000 0.225 254 G C -0.247 174.627 174.900 -0.044 0.000 1.015 254 G CA 0.445 45.511 45.100 -0.057 0.000 0.716 254 G HN 0.649 nan 8.290 nan 0.000 0.508 255 Q N -0.481 119.296 119.800 -0.039 0.000 2.320 255 Q HA 0.605 4.945 4.340 0.000 0.000 0.272 255 Q C 0.907 176.937 176.000 0.049 0.000 1.023 255 Q CA -0.003 55.799 55.803 -0.003 0.000 0.855 255 Q CB 1.249 29.978 28.738 -0.016 0.000 1.367 255 Q HN 0.505 nan 8.270 nan 0.000 0.406 256 S N 1.393 117.124 115.700 0.052 0.000 2.511 256 S HA 0.177 4.647 4.470 0.000 0.000 0.214 256 S C -0.079 174.627 174.600 0.176 0.000 0.997 256 S CA -0.146 58.092 58.200 0.064 0.000 0.908 256 S CB 0.256 63.457 63.200 0.001 0.000 0.803 256 S HN 0.553 nan 8.310 nan 0.000 0.504 257 E N 3.544 123.818 120.200 0.125 0.000 2.313 257 E HA 0.409 4.759 4.350 0.000 0.000 0.276 257 E C -2.428 174.206 176.600 0.057 0.000 1.031 257 E CA -2.083 54.370 56.400 0.088 0.000 0.857 257 E CB 0.797 30.513 29.700 0.026 0.000 1.040 257 E HN 0.275 nan 8.360 nan 0.000 0.408 258 P HA 0.353 nan 4.420 nan 0.000 0.283 258 P C -0.644 176.479 177.300 -0.294 0.000 1.278 258 P CA -0.530 62.327 63.100 -0.404 0.000 0.834 258 P CB 1.253 32.709 31.700 -0.406 0.000 1.150 259 I N 0.559 120.897 120.570 -0.387 0.000 2.382 259 I HA 0.174 4.344 4.170 0.000 0.000 0.286 259 I C -0.186 175.705 176.117 -0.376 0.000 1.002 259 I CA -1.108 59.942 61.300 -0.418 0.000 1.135 259 I CB 1.915 39.582 38.000 -0.555 0.000 1.288 259 I HN -0.021 nan 8.210 nan 0.000 0.448 260 V N 7.312 127.016 119.914 -0.349 0.000 2.397 260 V HA 0.115 4.235 4.120 0.000 0.000 0.262 260 V C -0.090 175.763 176.094 -0.402 0.000 1.047 260 V CA -0.273 61.780 62.300 -0.411 0.000 1.003 260 V CB 0.731 32.389 31.823 -0.275 0.000 1.037 260 V HN 0.361 nan 8.190 nan 0.000 0.480 261 L N 7.517 128.510 121.223 -0.384 0.000 2.280 261 L HA 0.617 4.957 4.340 0.000 0.000 0.287 261 L C -0.335 176.381 176.870 -0.255 0.000 1.023 261 L CA 0.044 54.711 54.840 -0.288 0.000 0.819 261 L CB 1.660 43.580 42.059 -0.233 0.000 1.212 261 L HN 0.407 nan 8.230 nan 0.000 0.420 262 V N 7.207 126.988 119.914 -0.221 0.000 2.350 262 V HA 0.503 4.623 4.120 0.000 0.000 0.285 262 V C -0.056 175.839 176.094 -0.331 0.000 1.014 262 V CA -0.360 61.766 62.300 -0.291 0.000 0.831 262 V CB 1.257 32.910 31.823 -0.283 0.000 1.000 262 V HN 0.594 nan 8.190 nan 0.000 0.433 263 I N 5.352 125.739 120.570 -0.304 0.000 2.436 263 I HA 0.582 4.752 4.170 0.000 0.000 0.289 263 I C -1.185 174.847 176.117 -0.141 0.000 1.010 263 I CA -0.366 60.797 61.300 -0.229 0.000 1.098 263 I CB 1.956 39.874 38.000 -0.136 0.000 1.266 263 I HN 0.320 nan 8.210 nan 0.000 0.434 264 F N 3.235 122.928 119.950 -0.427 0.000 2.556 264 F HA 0.695 5.222 4.527 0.000 0.000 0.314 264 F C 0.292 175.623 175.800 -0.782 0.000 1.106 264 F CA -1.063 56.571 58.000 -0.610 0.000 0.911 264 F CB 2.362 40.849 39.000 -0.855 0.000 1.190 264 F HN 0.449 nan 8.300 nan 0.000 0.448 265 T N 0.203 114.589 114.554 -0.280 0.000 2.843 265 T HA 0.828 5.178 4.350 0.000 0.000 0.302 265 T C -1.177 173.561 174.700 0.063 0.000 1.232 265 T CA -0.850 61.185 62.100 -0.108 0.000 1.009 265 T CB 3.017 71.844 68.868 -0.067 0.000 1.254 265 T HN 0.720 nan 8.240 nan 0.000 0.504 266 N N -0.917 117.909 118.700 0.210 0.000 3.348 266 N HA 0.393 5.133 4.740 0.000 0.000 0.233 266 N C -1.874 173.802 175.510 0.277 0.000 1.440 266 N CA -0.958 52.231 53.050 0.232 0.000 0.887 266 N CB 1.144 39.781 38.487 0.249 0.000 1.410 266 N HN 0.794 nan 8.380 nan 0.000 0.502 267 K N -0.910 119.657 120.400 0.278 0.000 2.312 267 K HA 0.443 4.763 4.320 0.000 0.000 0.236 267 K C -0.193 176.628 176.600 0.367 0.000 1.079 267 K CA -0.762 55.667 56.287 0.237 0.000 0.900 267 K CB 1.069 33.657 32.500 0.147 0.000 1.297 267 K HN 0.482 nan 8.250 nan 0.000 0.498 268 D N 0.356 120.930 120.400 0.291 0.000 2.249 268 D HA -0.014 4.626 4.640 0.000 0.000 0.205 268 D C -0.419 176.096 176.300 0.359 0.000 0.962 268 D CA 1.016 55.213 54.000 0.329 0.000 0.860 268 D CB 0.206 41.143 40.800 0.229 0.000 0.955 268 D HN 0.338 nan 8.370 nan 0.000 0.505 269 N N 0.664 119.477 118.700 0.187 0.000 2.400 269 N HA 0.071 4.811 4.740 0.000 0.000 0.288 269 N C 0.775 176.066 175.510 -0.365 0.000 1.024 269 N CA -0.422 52.618 53.050 -0.017 0.000 0.894 269 N CB 2.251 40.726 38.487 -0.020 0.000 1.173 269 N HN -0.213 nan 8.380 nan 0.000 0.487 270 K N 0.570 120.459 120.400 -0.852 0.000 2.144 270 K HA -0.158 4.162 4.320 0.000 0.000 0.209 270 K C 0.298 176.610 176.600 -0.480 0.000 1.047 270 K CA 1.421 57.014 56.287 -1.157 0.000 0.927 270 K CB 0.040 32.092 32.500 -0.747 0.000 0.716 270 K HN 0.455 nan 8.250 nan 0.000 0.454 271 S N 0.712 116.248 115.700 -0.273 0.000 2.554 271 S HA 0.074 4.544 4.470 0.000 0.000 0.226 271 S C -0.535 174.017 174.600 -0.079 0.000 0.980 271 S CA -0.473 57.642 58.200 -0.142 0.000 0.939 271 S CB 0.241 63.377 63.200 -0.106 0.000 0.832 271 S HN 0.293 nan 8.310 nan 0.000 0.486 272 D N 2.585 122.945 120.400 -0.067 0.000 2.364 272 D HA 0.172 4.812 4.640 0.000 0.000 0.236 272 D C 0.163 176.460 176.300 -0.004 0.000 1.221 272 D CA 0.544 54.534 54.000 -0.016 0.000 0.891 272 D CB 0.451 41.260 40.800 0.015 0.000 1.190 272 D HN -0.048 nan 8.370 nan 0.000 0.449 273 K N 1.606 122.010 120.400 0.007 0.000 2.156 273 K HA 0.364 4.684 4.320 0.000 0.000 0.271 273 K C -2.109 174.499 176.600 0.013 0.000 0.995 273 K CA -1.408 54.884 56.287 0.008 0.000 0.890 273 K CB 1.014 33.519 32.500 0.009 0.000 1.073 273 K HN 0.187 nan 8.250 nan 0.000 0.454 274 P HA 0.146 nan 4.420 nan 0.000 0.274 274 P C -0.912 176.372 177.300 -0.027 0.000 1.256 274 P CA -0.418 62.674 63.100 -0.013 0.000 0.795 274 P CB 0.591 32.277 31.700 -0.022 0.000 1.038 275 N N 0.891 119.547 118.700 -0.074 0.000 2.675 275 N HA 0.071 4.811 4.740 0.000 0.000 0.254 275 N C 0.009 175.406 175.510 -0.189 0.000 1.224 275 N CA -0.164 52.827 53.050 -0.099 0.000 0.777 275 N CB 0.205 38.649 38.487 -0.072 0.000 1.256 275 N HN 0.075 nan 8.380 nan 0.000 0.531 276 D N 1.050 121.380 120.400 -0.117 0.000 2.239 276 D HA -0.191 4.449 4.640 0.000 0.000 0.202 276 D C 1.586 177.796 176.300 -0.150 0.000 0.993 276 D CA 0.986 54.916 54.000 -0.117 0.000 0.874 276 D CB 0.519 41.280 40.800 -0.065 0.000 0.922 276 D HN 0.408 nan 8.370 nan 0.000 0.464 277 K N 0.326 120.635 120.400 -0.151 0.000 2.113 277 K HA -0.142 4.178 4.320 0.000 0.000 0.208 277 K C 2.018 178.455 176.600 -0.271 0.000 1.047 277 K CA 0.384 56.605 56.287 -0.110 0.000 0.928 277 K CB -0.584 31.950 32.500 0.058 0.000 0.716 277 K HN 0.232 nan 8.250 nan 0.000 0.446 278 L N 1.173 121.980 121.223 -0.694 0.000 2.042 278 L HA -0.167 4.173 4.340 0.000 0.000 0.210 278 L C 1.984 178.673 176.870 -0.301 0.000 1.076 278 L CA 1.528 55.895 54.840 -0.789 0.000 0.749 278 L CB -0.503 41.016 42.059 -0.900 0.000 0.893 278 L HN 0.031 nan 8.230 nan 0.000 0.432 279 I N -0.688 119.746 120.570 -0.228 0.000 2.202 279 I HA -0.217 3.953 4.170 0.000 0.000 0.242 279 I C 2.489 178.542 176.117 -0.106 0.000 1.091 279 I CA 1.526 62.743 61.300 -0.140 0.000 1.368 279 I CB -0.871 37.060 38.000 -0.115 0.000 1.058 279 I HN 0.168 nan 8.210 nan 0.000 0.410 280 S N 0.188 115.831 115.700 -0.096 0.000 2.353 280 S HA -0.225 4.245 4.470 0.000 0.000 0.222 280 S C 1.964 176.530 174.600 -0.056 0.000 1.035 280 S CA 1.511 59.671 58.200 -0.067 0.000 1.025 280 S CB -0.426 62.746 63.200 -0.047 0.000 0.902 280 S HN 0.481 nan 8.310 nan 0.000 0.440 281 E N 0.539 120.716 120.200 -0.037 0.000 2.085 281 E HA -0.128 4.222 4.350 0.000 0.000 0.194 281 E C 2.236 178.816 176.600 -0.035 0.000 0.994 281 E CA 1.566 57.962 56.400 -0.008 0.000 0.801 281 E CB -0.438 29.304 29.700 0.071 0.000 0.743 281 E HN 0.470 nan 8.360 nan 0.000 0.453 282 T N 1.073 115.595 114.554 -0.052 0.000 2.746 282 T HA -0.140 4.210 4.350 0.000 0.000 0.267 282 T C 2.004 176.659 174.700 -0.075 0.000 1.039 282 T CA 1.281 63.340 62.100 -0.069 0.000 1.142 282 T CB -0.183 68.641 68.868 -0.074 0.000 0.866 282 T HN 0.244 nan 8.240 nan 0.000 0.444 283 A N 1.308 124.081 122.820 -0.078 0.000 1.969 283 A HA -0.036 4.284 4.320 0.000 0.000 0.218 283 A C 2.268 179.797 177.584 -0.091 0.000 1.169 283 A CA 1.261 53.248 52.037 -0.084 0.000 0.635 283 A CB -0.398 18.546 19.000 -0.092 0.000 0.810 283 A HN 0.324 nan 8.150 nan 0.000 0.445 284 K N -0.095 120.253 120.400 -0.086 0.000 2.062 284 K HA -0.064 4.256 4.320 0.000 0.000 0.205 284 K C 2.154 178.707 176.600 -0.079 0.000 1.051 284 K CA 1.528 57.761 56.287 -0.091 0.000 0.941 284 K CB -0.114 32.344 32.500 -0.070 0.000 0.719 284 K HN 0.469 nan 8.250 nan 0.000 0.440 285 S N 0.567 116.225 115.700 -0.071 0.000 2.357 285 S HA -0.079 4.391 4.470 0.000 0.000 0.221 285 S C 1.962 176.518 174.600 -0.074 0.000 1.031 285 S CA 0.832 58.987 58.200 -0.075 0.000 0.982 285 S CB -0.143 63.005 63.200 -0.086 0.000 0.853 285 S HN 0.066 nan 8.310 nan 0.000 0.458 286 V N 1.595 121.469 119.914 -0.066 0.000 2.469 286 V HA -0.173 3.947 4.120 0.000 0.000 0.251 286 V C 2.223 178.348 176.094 0.053 0.000 1.064 286 V CA 1.689 63.969 62.300 -0.032 0.000 1.066 286 V CB -0.469 31.350 31.823 -0.007 0.000 0.667 286 V HN 0.397 nan 8.190 nan 0.000 0.461 287 M N -0.808 118.817 119.600 0.043 0.000 2.419 287 M HA -0.033 4.447 4.480 0.000 0.000 0.264 287 M C 1.908 178.255 176.300 0.079 0.000 1.082 287 M CA 1.503 56.871 55.300 0.113 0.000 1.119 287 M CB -0.366 32.189 32.600 -0.075 0.000 1.398 287 M HN 0.150 nan 8.290 nan 0.000 0.453 288 K N 0.051 120.443 120.400 -0.014 0.000 2.152 288 K HA -0.141 4.179 4.320 0.000 0.000 0.206 288 K C 0.821 177.388 176.600 -0.055 0.000 1.048 288 K CA 0.987 57.255 56.287 -0.031 0.000 0.933 288 K CB -0.258 32.209 32.500 -0.055 0.000 0.721 288 K HN 0.393 nan 8.250 nan 0.000 0.447 289 E N 0.172 120.284 120.200 -0.147 0.000 2.365 289 E HA 0.059 4.409 4.350 0.000 0.000 0.188 289 E C -0.252 176.031 176.600 -0.529 0.000 1.102 289 E CA 0.412 56.611 56.400 -0.336 0.000 0.927 289 E CB -0.077 29.334 29.700 -0.482 0.000 1.073 289 E HN 0.104 nan 8.360 nan 0.000 0.467 290 F N 0.000 119.943 119.950 -0.011 0.000 2.286 290 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 290 F CA 0.000 58.003 58.000 0.004 0.000 1.383 290 F CB 0.000 39.005 39.000 0.008 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574