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 1kgg_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYQIELD YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT 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 0.000 176.547 176.600 -0.089 0.000 0.988 31 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 31 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 32 E N 2.297 122.442 120.200 -0.091 0.000 2.383 32 E HA 0.206 4.573 4.350 0.028 0.000 0.264 32 E C 0.252 176.732 176.600 -0.200 0.000 1.050 32 E CA -0.090 56.229 56.400 -0.135 0.000 0.896 32 E CB 0.646 30.290 29.700 -0.092 0.000 0.982 32 E HN 0.561 nan 8.360 nan 0.000 0.424 33 L N 3.517 124.506 121.223 -0.390 0.000 2.109 33 L HA -0.028 4.329 4.340 0.028 0.000 0.207 33 L C 1.736 178.347 176.870 -0.432 0.000 1.086 33 L CA 1.304 55.777 54.840 -0.613 0.000 0.760 33 L CB -0.904 40.353 42.059 -1.337 0.000 0.910 33 L HN 0.632 nan 8.230 nan 0.000 0.437 34 N N -0.462 118.065 118.700 -0.289 0.000 2.244 34 N HA -0.199 4.558 4.740 0.028 0.000 0.183 34 N C 1.525 177.062 175.510 0.045 0.000 1.016 34 N CA 0.990 54.099 53.050 0.098 0.000 0.866 34 N CB -0.000 38.597 38.487 0.184 0.000 0.980 34 N HN 0.339 nan 8.380 nan 0.000 0.430 35 D N 0.401 120.791 120.400 -0.017 0.000 2.178 35 D HA -0.049 4.608 4.640 0.028 0.000 0.202 35 D C 2.058 178.362 176.300 0.006 0.000 0.974 35 D CA 0.306 54.300 54.000 -0.010 0.000 0.841 35 D CB 0.279 41.061 40.800 -0.030 0.000 0.953 35 D HN 0.278 nan 8.370 nan 0.000 0.478 36 L N 0.574 121.808 121.223 0.018 0.000 2.109 36 L HA -0.092 4.265 4.340 0.028 0.000 0.207 36 L C 2.418 179.394 176.870 0.176 0.000 1.086 36 L CA 0.788 55.696 54.840 0.114 0.000 0.760 36 L CB -0.159 41.949 42.059 0.081 0.000 0.910 36 L HN -0.034 nan 8.230 nan 0.000 0.437 37 E N 0.140 120.418 120.200 0.130 0.000 2.031 37 E HA -0.276 4.091 4.350 0.028 0.000 0.193 37 E C 2.162 178.806 176.600 0.073 0.000 0.994 37 E CA 1.268 57.744 56.400 0.126 0.000 0.800 37 E CB -0.089 29.694 29.700 0.138 0.000 0.752 37 E HN 0.286 nan 8.360 nan 0.000 0.447 38 K N 1.945 122.371 120.400 0.043 0.000 2.057 38 K HA -0.229 4.108 4.320 0.028 0.000 0.207 38 K C 2.033 178.620 176.600 -0.022 0.000 1.049 38 K CA 1.549 57.840 56.287 0.006 0.000 0.931 38 K CB -0.163 32.336 32.500 -0.001 0.000 0.714 38 K HN -0.059 nan 8.250 nan 0.000 0.440 39 K N -0.650 119.722 120.400 -0.047 0.000 2.147 39 K HA -0.166 4.171 4.320 0.028 0.000 0.205 39 K C 1.118 177.529 176.600 -0.315 0.000 1.049 39 K CA 1.433 57.601 56.287 -0.197 0.000 0.936 39 K CB -0.056 32.278 32.500 -0.278 0.000 0.722 39 K HN 0.217 nan 8.250 nan 0.000 0.446 40 Y N 0.013 120.314 120.300 0.001 0.000 2.467 40 Y HA 0.188 4.755 4.550 0.028 0.000 0.250 40 Y C 0.272 176.180 175.900 0.013 0.000 1.155 40 Y CA -0.107 57.999 58.100 0.009 0.000 1.249 40 Y CB 0.260 38.730 38.460 0.016 0.000 1.146 40 Y HN 0.180 nan 8.280 nan 0.000 0.524 41 N N 0.084 118.848 118.700 0.108 0.000 2.735 41 N HA -0.205 4.552 4.740 0.028 0.000 0.248 41 N C -0.346 175.209 175.510 0.075 0.000 1.083 41 N CA 0.186 53.272 53.050 0.060 0.000 0.703 41 N CB -0.716 37.802 38.487 0.052 0.000 1.005 41 N HN 0.349 nan 8.380 nan 0.000 0.550 42 A N -0.096 122.775 122.820 0.085 0.000 2.414 42 A HA 0.719 5.056 4.320 0.028 0.000 0.278 42 A C -0.837 176.738 177.584 -0.013 0.000 1.228 42 A CA -0.502 51.606 52.037 0.119 0.000 0.857 42 A CB 1.017 20.118 19.000 0.168 0.000 1.389 42 A HN 0.436 nan 8.150 nan 0.000 0.452 43 H N -0.687 118.504 119.070 0.201 0.000 2.524 43 H HA 0.598 5.171 4.556 0.028 0.000 0.353 43 H C -1.318 174.205 175.328 0.325 0.000 1.136 43 H CA -0.160 56.040 56.048 0.253 0.000 1.193 43 H CB 1.654 31.551 29.762 0.225 0.000 1.558 43 H HN 0.421 nan 8.280 nan 0.000 0.515 44 I N 1.276 122.118 120.570 0.453 0.000 2.498 44 I HA 0.340 4.527 4.170 0.028 0.000 0.290 44 I C 0.117 176.435 176.117 0.336 0.000 1.032 44 I CA -0.619 60.891 61.300 0.349 0.000 1.073 44 I CB 2.346 40.597 38.000 0.418 0.000 1.251 44 I HN 0.604 nan 8.210 nan 0.000 0.426 45 G N 5.521 114.302 108.800 -0.032 0.000 2.626 45 G HA2 0.678 4.655 3.960 0.028 0.000 0.304 45 G HA3 0.678 4.655 3.960 0.028 0.000 0.304 45 G C -1.334 173.475 174.900 -0.152 0.000 1.385 45 G CA -0.377 44.650 45.100 -0.122 0.000 0.957 45 G HN 0.327 nan 8.290 nan 0.000 0.504 46 V N 2.370 122.297 119.914 0.022 0.000 2.668 46 V HA 0.505 4.642 4.120 0.028 0.000 0.304 46 V C -1.518 174.611 176.094 0.059 0.000 1.071 46 V CA -0.934 61.365 62.300 -0.002 0.000 0.894 46 V CB 1.682 33.544 31.823 0.066 0.000 1.008 46 V HN 0.776 nan 8.190 nan 0.000 0.425 47 Y N 3.511 123.739 120.300 -0.119 0.000 2.373 47 Y HA 0.830 5.397 4.550 0.028 0.000 0.336 47 Y C -0.261 175.601 175.900 -0.062 0.000 0.979 47 Y CA -0.475 57.583 58.100 -0.070 0.000 1.080 47 Y CB 1.786 40.183 38.460 -0.104 0.000 1.190 47 Y HN 0.885 nan 8.280 nan 0.000 0.446 48 A N 5.788 128.239 122.820 -0.616 0.000 2.435 48 A HA 0.821 5.158 4.320 0.028 0.000 0.304 48 A C -2.410 174.874 177.584 -0.500 0.000 1.064 48 A CA -0.720 51.083 52.037 -0.390 0.000 0.727 48 A CB 1.668 20.642 19.000 -0.042 0.000 1.284 48 A HN 0.900 nan 8.150 nan 0.000 0.415 49 L N 1.446 122.444 121.223 -0.374 0.000 2.516 49 L HA 0.583 4.940 4.340 0.028 0.000 0.267 49 L C -1.428 175.290 176.870 -0.254 0.000 0.957 49 L CA -0.220 54.480 54.840 -0.233 0.000 0.860 49 L CB 2.035 44.038 42.059 -0.093 0.000 1.265 49 L HN 0.688 nan 8.230 nan 0.000 0.403 50 D N 2.243 122.523 120.400 -0.200 0.000 2.339 50 D HA 0.212 4.869 4.640 0.028 0.000 0.241 50 D C 1.224 177.482 176.300 -0.070 0.000 1.183 50 D CA 0.463 54.337 54.000 -0.210 0.000 0.859 50 D CB 1.547 42.284 40.800 -0.104 0.000 1.067 50 D HN 0.712 nan 8.370 nan 0.000 0.484 51 T N 1.237 115.751 114.554 -0.068 0.000 3.007 51 T HA -0.133 4.234 4.350 0.028 0.000 0.270 51 T C 1.594 176.293 174.700 -0.001 0.000 1.107 51 T CA 0.766 62.859 62.100 -0.012 0.000 1.118 51 T CB -0.015 68.858 68.868 0.008 0.000 0.889 51 T HN 0.367 nan 8.240 nan 0.000 0.506 52 K N 1.335 121.729 120.400 -0.010 0.000 2.007 52 K HA -0.070 4.267 4.320 0.028 0.000 0.206 52 K C 2.696 179.306 176.600 0.016 0.000 1.047 52 K CA 1.607 57.896 56.287 0.004 0.000 0.937 52 K CB -0.201 32.299 32.500 -0.000 0.000 0.718 52 K HN 0.532 nan 8.250 nan 0.000 0.438 53 S N -1.574 114.142 115.700 0.027 0.000 2.470 53 S HA 0.125 4.612 4.470 0.028 0.000 0.222 53 S C 1.352 175.977 174.600 0.041 0.000 1.024 53 S CA 0.693 58.916 58.200 0.038 0.000 0.931 53 S CB 0.573 63.807 63.200 0.056 0.000 0.791 53 S HN 0.544 nan 8.310 nan 0.000 0.513 54 G N 1.384 110.210 108.800 0.043 0.000 2.157 54 G HA2 -0.274 3.703 3.960 0.028 0.000 0.239 54 G HA3 -0.274 3.703 3.960 0.028 0.000 0.239 54 G C -0.059 174.878 174.900 0.061 0.000 0.982 54 G CA 0.169 45.297 45.100 0.046 0.000 0.650 54 G HN 0.773 nan 8.290 nan 0.000 0.527 55 K N 1.149 121.603 120.400 0.090 0.000 2.416 55 K HA 0.382 4.719 4.320 0.028 0.000 0.283 55 K C -0.017 176.674 176.600 0.151 0.000 1.037 55 K CA 0.228 56.584 56.287 0.115 0.000 0.995 55 K CB 0.171 32.764 32.500 0.154 0.000 0.938 55 K HN 0.435 nan 8.250 nan 0.000 0.475 56 E N 2.804 123.038 120.200 0.057 0.000 2.199 56 E HA 0.278 4.645 4.350 0.028 0.000 0.269 56 E C -0.866 175.700 176.600 -0.056 0.000 0.899 56 E CA -0.978 55.399 56.400 -0.039 0.000 0.772 56 E CB 2.233 31.890 29.700 -0.072 0.000 1.155 56 E HN 0.264 nan 8.360 nan 0.000 0.408 60 F N 3.065 123.039 119.950 0.041 0.000 2.881 60 F HA 0.303 4.846 4.527 0.028 0.000 0.348 60 F C -0.566 175.286 175.800 0.086 0.000 1.240 60 F CA -0.543 57.485 58.000 0.047 0.000 1.130 60 F CB 0.873 39.888 39.000 0.025 0.000 1.417 60 F HN 0.661 nan 8.300 nan 0.000 0.585 61 N N 2.356 120.909 118.700 -0.245 0.000 2.714 61 N HA -0.243 4.514 4.740 0.028 0.000 0.250 61 N C 1.281 176.840 175.510 0.081 0.000 1.117 61 N CA 1.340 54.307 53.050 -0.139 0.000 0.719 61 N CB -1.252 37.124 38.487 -0.185 0.000 1.081 61 N HN 0.695 nan 8.380 nan 0.000 0.557 62 S N -1.490 114.263 115.700 0.088 0.000 2.537 62 S HA -0.085 4.402 4.470 0.028 0.000 0.240 62 S C 0.745 175.401 174.600 0.094 0.000 0.981 62 S CA 0.816 59.089 58.200 0.121 0.000 0.948 62 S CB 0.335 63.651 63.200 0.194 0.000 0.759 62 S HN 0.194 nan 8.310 nan 0.000 0.531 63 D N 0.730 121.177 120.400 0.079 0.000 2.571 63 D HA 0.242 4.899 4.640 0.028 0.000 0.239 63 D C -0.312 176.019 176.300 0.053 0.000 1.267 63 D CA -0.035 54.000 54.000 0.058 0.000 0.823 63 D CB 0.466 41.284 40.800 0.031 0.000 1.056 63 D HN 0.487 nan 8.370 nan 0.000 0.494 64 K N 1.095 121.554 120.400 0.098 0.000 2.185 64 K HA 0.352 4.689 4.320 0.028 0.000 0.269 64 K C -0.058 176.550 176.600 0.013 0.000 0.987 64 K CA -0.569 55.706 56.287 -0.020 0.000 0.865 64 K CB 1.666 34.114 32.500 -0.086 0.000 1.090 64 K HN -0.201 nan 8.250 nan 0.000 0.450 65 R N 2.856 123.276 120.500 -0.134 0.000 2.438 65 R HA 0.275 4.632 4.340 0.028 0.000 0.287 65 R C -0.833 175.284 176.300 -0.305 0.000 1.077 65 R CA 0.111 56.177 56.100 -0.057 0.000 1.034 65 R CB 0.432 30.697 30.300 -0.058 0.000 0.993 65 R HN 0.390 nan 8.270 nan 0.000 0.459 66 F N -0.208 119.671 119.950 -0.118 0.000 2.643 66 F HA 0.453 4.996 4.527 0.027 0.000 0.314 66 F C 0.022 175.453 175.800 -0.616 0.000 1.096 66 F CA -1.148 56.626 58.000 -0.378 0.000 0.953 66 F CB 1.291 40.148 39.000 -0.239 0.000 1.345 66 F HN 0.457 nan 8.300 nan 0.000 0.468 67 A N 0.431 122.796 122.820 -0.759 0.000 2.440 67 A HA 0.354 4.691 4.320 0.028 0.000 0.251 67 A C -0.070 177.018 177.584 -0.827 0.000 1.089 67 A CA -0.257 51.319 52.037 -0.768 0.000 0.779 67 A CB -0.303 18.262 19.000 -0.725 0.000 1.022 67 A HN 0.807 nan 8.150 nan 0.000 0.492 68 Y N 1.520 121.469 120.300 -0.586 0.000 2.448 68 Y HA 0.403 4.969 4.550 0.027 0.000 0.289 68 Y C 1.299 176.910 175.900 -0.482 0.000 1.114 68 Y CA -0.043 57.533 58.100 -0.872 0.000 1.235 68 Y CB -1.400 36.643 38.460 -0.695 0.000 1.045 68 Y HN 1.283 nan 8.280 nan 0.000 0.554 69 A N 0.812 123.605 122.820 -0.046 0.000 5.684 69 A HA -0.363 3.974 4.320 0.028 0.000 0.306 69 A C 1.811 179.494 177.584 0.166 0.000 1.885 69 A CA 2.419 54.487 52.037 0.052 0.000 0.721 69 A CB -2.041 16.921 19.000 -0.064 0.000 1.295 69 A HN 0.763 nan 8.150 nan 0.000 0.386 70 S N 0.482 116.241 115.700 0.097 0.000 2.571 70 S HA -0.052 4.435 4.470 0.028 0.000 0.245 70 S C 1.686 176.362 174.600 0.126 0.000 0.976 70 S CA 2.018 60.287 58.200 0.114 0.000 0.954 70 S CB -1.027 62.231 63.200 0.097 0.000 0.756 70 S HN 1.673 nan 8.310 nan 0.000 0.535 71 T N 0.441 115.078 114.554 0.138 0.000 2.951 71 T HA -0.076 4.291 4.350 0.028 0.000 0.268 71 T C 1.882 176.775 174.700 0.320 0.000 1.073 71 T CA 1.092 63.326 62.100 0.224 0.000 1.134 71 T CB -0.633 68.356 68.868 0.202 0.000 0.884 71 T HN 0.527 nan 8.240 nan 0.000 0.479 72 S N 1.466 117.312 115.700 0.242 0.000 2.547 72 S HA 0.002 4.489 4.470 0.028 0.000 0.235 72 S C 1.808 176.428 174.600 0.033 0.000 0.980 72 S CA 0.360 58.601 58.200 0.068 0.000 0.941 72 S CB -0.564 62.553 63.200 -0.139 0.000 0.763 72 S HN 0.581 nan 8.310 nan 0.000 0.532 73 K N 1.209 121.656 120.400 0.077 0.000 2.209 73 K HA 0.075 4.412 4.320 0.028 0.000 0.204 73 K C 2.260 178.882 176.600 0.036 0.000 1.048 73 K CA 1.122 57.442 56.287 0.055 0.000 0.940 73 K CB -0.361 32.183 32.500 0.074 0.000 0.729 73 K HN 0.556 nan 8.250 nan 0.000 0.451 74 A N 0.843 123.691 122.820 0.047 0.000 2.021 74 A HA 0.018 4.355 4.320 0.028 0.000 0.216 74 A C 1.944 179.518 177.584 -0.017 0.000 1.163 74 A CA 0.605 52.662 52.037 0.033 0.000 0.676 74 A CB -0.209 18.841 19.000 0.082 0.000 0.818 74 A HN 0.109 nan 8.150 nan 0.000 0.453 75 I N 0.009 120.533 120.570 -0.078 0.000 2.233 75 I HA -0.197 3.990 4.170 0.028 0.000 0.243 75 I C 2.018 178.084 176.117 -0.084 0.000 1.093 75 I CA 0.918 62.134 61.300 -0.140 0.000 1.380 75 I CB -0.446 37.386 38.000 -0.280 0.000 1.067 75 I HN 0.279 nan 8.210 nan 0.000 0.413 76 N N 0.980 119.641 118.700 -0.066 0.000 2.043 76 N HA -0.157 4.600 4.740 0.028 0.000 0.193 76 N C 1.996 177.499 175.510 -0.012 0.000 1.037 76 N CA 1.681 54.706 53.050 -0.041 0.000 0.851 76 N CB -0.592 37.878 38.487 -0.029 0.000 1.027 76 N HN 0.185 nan 8.380 nan 0.000 0.422 77 S N 0.896 116.598 115.700 0.003 0.000 2.370 77 S HA -0.109 4.378 4.470 0.028 0.000 0.226 77 S C 2.073 176.691 174.600 0.031 0.000 1.033 77 S CA 1.274 59.490 58.200 0.026 0.000 1.011 77 S CB -0.384 62.830 63.200 0.024 0.000 0.852 77 S HN 0.545 nan 8.310 nan 0.000 0.457 78 A N 1.011 123.836 122.820 0.009 0.000 1.969 78 A HA 0.058 4.395 4.320 0.028 0.000 0.218 78 A C 2.049 179.635 177.584 0.004 0.000 1.169 78 A CA 0.899 52.941 52.037 0.009 0.000 0.635 78 A CB -0.566 18.429 19.000 -0.009 0.000 0.810 78 A HN 0.491 nan 8.150 nan 0.000 0.445 79 I N -0.927 119.637 120.570 -0.010 0.000 2.353 79 I HA -0.184 4.003 4.170 0.028 0.000 0.248 79 I C 2.377 178.497 176.117 0.005 0.000 1.119 79 I CA 0.811 62.104 61.300 -0.011 0.000 1.417 79 I CB -0.175 37.809 38.000 -0.027 0.000 1.078 79 I HN 0.365 nan 8.210 nan 0.000 0.421 80 L N 0.938 122.169 121.223 0.014 0.000 2.017 80 L HA -0.177 4.180 4.340 0.028 0.000 0.208 80 L C 2.258 179.148 176.870 0.033 0.000 1.073 80 L CA 1.875 56.728 54.840 0.023 0.000 0.745 80 L CB -0.530 41.548 42.059 0.032 0.000 0.894 80 L HN 0.136 nan 8.230 nan 0.000 0.432 81 L N -0.841 120.414 121.223 0.053 0.000 2.265 81 L HA -0.199 4.158 4.340 0.028 0.000 0.215 81 L C 2.359 179.257 176.870 0.046 0.000 1.117 81 L CA 1.058 55.940 54.840 0.070 0.000 0.782 81 L CB -0.605 41.521 42.059 0.112 0.000 0.914 81 L HN 0.405 nan 8.230 nan 0.000 0.441 82 E N 0.135 120.351 120.200 0.027 0.000 2.274 82 E HA -0.205 4.162 4.350 0.028 0.000 0.194 82 E C 1.660 178.269 176.600 0.014 0.000 0.996 82 E CA 0.946 57.355 56.400 0.016 0.000 0.840 82 E CB 0.185 29.888 29.700 0.005 0.000 0.772 82 E HN 0.657 nan 8.360 nan 0.000 0.491 83 Q N -0.863 118.945 119.800 0.014 0.000 2.189 83 Q HA 0.199 4.556 4.340 0.028 0.000 0.223 83 Q C 0.349 176.353 176.000 0.007 0.000 0.828 83 Q CA -0.078 55.730 55.803 0.009 0.000 0.967 83 Q CB 1.050 29.791 28.738 0.006 0.000 1.139 83 Q HN -0.072 nan 8.270 nan 0.000 0.497 88 Y N 1.946 122.207 120.300 -0.066 0.000 2.256 88 Y HA -0.223 4.344 4.550 0.028 0.000 0.288 88 Y C 1.822 177.649 175.900 -0.121 0.000 1.155 88 Y CA 2.470 60.501 58.100 -0.115 0.000 1.203 88 Y CB 0.070 38.468 38.460 -0.102 0.000 0.980 88 Y HN 0.443 nan 8.280 nan 0.000 0.530 89 N N -0.118 118.546 118.700 -0.060 0.000 2.459 89 N HA -0.118 4.639 4.740 0.028 0.000 0.181 89 N C 0.926 176.348 175.510 -0.147 0.000 1.046 89 N CA 1.042 54.028 53.050 -0.107 0.000 0.904 89 N CB -0.335 38.151 38.487 -0.001 0.000 0.964 89 N HN 0.226 nan 8.380 nan 0.000 0.444 90 K N 0.208 120.529 120.400 -0.133 0.000 2.387 90 K HA 0.351 4.688 4.320 0.028 0.000 0.198 90 K C 1.438 177.947 176.600 -0.152 0.000 1.022 90 K CA -0.115 56.105 56.287 -0.112 0.000 1.128 90 K CB 0.131 32.591 32.500 -0.066 0.000 0.853 90 K HN 0.119 nan 8.250 nan 0.000 0.523 91 L N 0.947 122.015 121.223 -0.259 0.000 2.376 91 L HA -0.147 4.210 4.340 0.028 0.000 0.219 91 L C 1.002 177.738 176.870 -0.224 0.000 1.133 91 L CA 0.752 55.421 54.840 -0.284 0.000 0.816 91 L CB -0.442 41.318 42.059 -0.498 0.000 0.933 91 L HN 0.354 nan 8.230 nan 0.000 0.449 92 N N 0.273 118.852 118.700 -0.202 0.000 2.550 92 N HA -0.159 4.598 4.740 0.028 0.000 0.186 92 N C 0.734 176.192 175.510 -0.086 0.000 1.110 92 N CA 0.266 53.235 53.050 -0.136 0.000 0.912 92 N CB -0.298 38.119 38.487 -0.117 0.000 0.968 92 N HN 0.229 nan 8.380 nan 0.000 0.448 93 K N 1.173 121.523 120.400 -0.082 0.000 2.527 93 K HA -0.049 4.288 4.320 0.028 0.000 0.278 93 K C -0.429 176.148 176.600 -0.039 0.000 0.981 93 K CA 0.356 56.612 56.287 -0.051 0.000 1.009 93 K CB 0.457 32.929 32.500 -0.046 0.000 0.895 93 K HN 0.124 nan 8.250 nan 0.000 0.493 94 K N 2.142 122.532 120.400 -0.017 0.000 2.238 94 K HA 0.482 4.819 4.320 0.028 0.000 0.239 94 K C -0.835 175.772 176.600 0.012 0.000 0.987 94 K CA -1.082 55.204 56.287 -0.002 0.000 0.857 94 K CB 1.957 34.469 32.500 0.019 0.000 1.154 94 K HN 0.493 nan 8.250 nan 0.000 0.439 95 V N -1.858 118.068 119.914 0.020 0.000 3.114 95 V HA 0.393 4.530 4.120 0.028 0.000 0.308 95 V C -1.235 174.902 176.094 0.071 0.000 1.168 95 V CA -1.088 61.236 62.300 0.040 0.000 1.015 95 V CB 1.622 33.452 31.823 0.012 0.000 1.050 95 V HN 0.867 nan 8.190 nan 0.000 0.433 96 H N 2.604 121.678 119.070 0.007 0.000 2.473 96 H HA 0.701 5.275 4.556 0.030 0.000 0.327 96 H C -0.747 174.593 175.328 0.020 0.000 1.105 96 H CA -0.855 55.205 56.048 0.019 0.000 1.280 96 H CB 1.358 31.130 29.762 0.017 0.000 1.450 96 H HN 0.661 nan 8.280 nan 0.000 0.492 97 I N 5.464 125.684 120.570 -0.582 0.000 2.307 97 I HA 0.129 4.316 4.170 0.028 0.000 0.289 97 I C 0.436 176.297 176.117 -0.427 0.000 1.021 97 I CA -0.142 60.949 61.300 -0.349 0.000 1.224 97 I CB -0.026 37.877 38.000 -0.161 0.000 1.376 97 I HN 0.713 nan 8.210 nan 0.000 0.470 98 N N 4.171 122.770 118.700 -0.168 0.000 2.489 98 N HA 0.107 4.864 4.740 0.028 0.000 0.284 98 N C 0.884 176.382 175.510 -0.020 0.000 1.158 98 N CA -0.489 52.546 53.050 -0.026 0.000 0.965 98 N CB 1.729 40.260 38.487 0.073 0.000 1.195 98 N HN 0.291 nan 8.380 nan 0.000 0.506 99 K N 1.609 122.011 120.400 0.005 0.000 2.283 99 K HA -0.064 4.273 4.320 0.028 0.000 0.202 99 K C 0.204 176.803 176.600 -0.001 0.000 1.048 99 K CA 1.614 57.902 56.287 0.001 0.000 0.948 99 K CB -0.173 32.332 32.500 0.009 0.000 0.742 99 K HN 0.577 nan 8.250 nan 0.000 0.458 100 D N 0.162 120.563 120.400 0.001 0.000 2.336 100 D HA -0.033 4.624 4.640 0.028 0.000 0.229 100 D C 0.558 176.849 176.300 -0.016 0.000 1.061 100 D CA 0.439 54.435 54.000 -0.007 0.000 0.875 100 D CB 0.297 41.095 40.800 -0.005 0.000 0.904 100 D HN 0.205 nan 8.370 nan 0.000 0.525 101 D N -0.026 120.365 120.400 -0.015 0.000 2.301 101 D HA 0.016 4.673 4.640 0.028 0.000 0.206 101 D C 0.673 176.964 176.300 -0.016 0.000 0.979 101 D CA 0.131 54.120 54.000 -0.020 0.000 0.874 101 D CB 0.550 41.335 40.800 -0.026 0.000 0.968 101 D HN 0.165 nan 8.370 nan 0.000 0.510 102 I N 2.963 123.526 120.570 -0.012 0.000 2.587 102 I HA 0.016 4.204 4.170 0.028 0.000 0.284 102 I C 0.670 176.790 176.117 0.004 0.000 1.134 102 I CA 0.013 61.310 61.300 -0.004 0.000 1.410 102 I CB 0.144 38.143 38.000 -0.002 0.000 1.392 102 I HN -0.242 nan 8.210 nan 0.000 0.545 103 V N 3.645 123.568 119.914 0.015 0.000 3.046 103 V HA 0.870 5.007 4.120 0.028 0.000 0.316 103 V C 0.429 176.552 176.094 0.049 0.000 1.104 103 V CA -1.253 61.067 62.300 0.033 0.000 1.006 103 V CB 1.354 33.207 31.823 0.049 0.000 1.058 103 V HN 0.796 nan 8.190 nan 0.000 0.440 104 A N 1.214 124.077 122.820 0.072 0.000 2.547 104 A HA 0.372 4.709 4.320 0.028 0.000 0.233 104 A C 0.078 177.763 177.584 0.167 0.000 1.067 104 A CA 0.426 52.528 52.037 0.108 0.000 0.763 104 A CB -0.875 18.192 19.000 0.112 0.000 1.007 104 A HN 2.001 nan 8.150 nan 0.000 0.506 105 Y N 0.760 121.087 120.300 0.045 0.000 2.945 105 Y HA -0.201 4.359 4.550 0.016 0.000 0.161 105 Y C 0.261 176.194 175.900 0.056 0.000 1.672 105 Y CA 0.960 59.092 58.100 0.053 0.000 0.920 105 Y CB -1.459 37.036 38.460 0.059 0.000 1.489 105 Y HN 0.623 nan 8.280 nan 0.000 0.354 106 S N 4.955 120.479 115.700 -0.293 0.000 2.300 106 S HA 0.202 4.689 4.470 0.028 0.000 0.172 106 S C -1.152 173.291 174.600 -0.263 0.000 1.484 106 S CA -0.114 57.943 58.200 -0.239 0.000 1.265 106 S CB 1.063 64.210 63.200 -0.089 0.000 1.313 106 S HN 0.490 nan 8.310 nan 0.000 0.387 107 P HA -0.116 nan 4.420 nan 0.000 0.218 107 P C 0.992 178.171 177.300 -0.201 0.000 1.146 107 P CA 1.052 63.989 63.100 -0.270 0.000 0.813 107 P CB 0.116 31.648 31.700 -0.280 0.000 0.778 108 I N -1.220 119.218 120.570 -0.221 0.000 2.685 108 I HA -0.025 4.162 4.170 0.028 0.000 0.251 108 I C 2.472 178.603 176.117 0.025 0.000 1.102 108 I CA 0.447 61.654 61.300 -0.154 0.000 1.442 108 I CB -1.359 36.487 38.000 -0.256 0.000 1.194 108 I HN -0.084 nan 8.210 nan 0.000 0.448 109 L N 1.633 122.840 121.223 -0.027 0.000 2.275 109 L HA -0.157 4.200 4.340 0.028 0.000 0.215 109 L C 2.493 179.427 176.870 0.108 0.000 1.119 109 L CA 1.430 56.292 54.840 0.038 0.000 0.790 109 L CB -0.952 41.068 42.059 -0.065 0.000 0.919 109 L HN 0.483 nan 8.230 nan 0.000 0.443 110 E N -0.473 119.747 120.200 0.034 0.000 2.153 110 E HA -0.229 4.138 4.350 0.028 0.000 0.194 110 E C 1.565 178.177 176.600 0.019 0.000 0.988 110 E CA 0.896 57.306 56.400 0.016 0.000 0.811 110 E CB -0.107 29.586 29.700 -0.012 0.000 0.746 110 E HN 0.144 nan 8.360 nan 0.000 0.466 111 K N 0.175 120.587 120.400 0.020 0.000 2.439 111 K HA -0.075 4.262 4.320 0.028 0.000 0.197 111 K C 0.719 177.191 176.600 -0.214 0.000 1.041 111 K CA 0.800 57.028 56.287 -0.098 0.000 0.970 111 K CB -0.179 32.225 32.500 -0.160 0.000 0.773 111 K HN 0.389 nan 8.250 nan 0.000 0.479 112 Y N 0.169 120.424 120.300 -0.074 0.000 2.493 112 Y HA 0.095 4.660 4.550 0.025 0.000 0.275 112 Y C 0.423 176.259 175.900 -0.107 0.000 1.183 112 Y CA -0.624 57.426 58.100 -0.084 0.000 1.258 112 Y CB 0.217 38.620 38.460 -0.095 0.000 1.108 112 Y HN -0.355 nan 8.280 nan 0.000 0.521 113 V N 0.960 120.885 119.914 0.017 0.000 2.540 113 V HA 0.167 4.304 4.120 0.028 0.000 0.297 113 V C 1.231 177.304 176.094 -0.035 0.000 1.024 113 V CA 1.093 63.381 62.300 -0.020 0.000 1.105 113 V CB 0.136 31.952 31.823 -0.011 0.000 0.938 113 V HN 0.711 nan 8.190 nan 0.000 0.482 114 G N 4.111 112.863 108.800 -0.081 0.000 2.160 114 G HA2 -0.229 3.748 3.960 0.028 0.000 0.251 114 G HA3 -0.229 3.748 3.960 0.028 0.000 0.251 114 G C 0.023 174.975 174.900 0.087 0.000 1.008 114 G CA 0.537 45.655 45.100 0.030 0.000 0.724 114 G HN 0.654 nan 8.290 nan 0.000 0.514 115 K N -0.639 119.717 120.400 -0.073 0.000 2.409 115 K HA 0.585 4.922 4.320 0.028 0.000 0.252 115 K C -1.236 175.402 176.600 0.062 0.000 1.036 115 K CA -1.152 55.172 56.287 0.061 0.000 0.871 115 K CB 1.397 33.914 32.500 0.028 0.000 1.374 115 K HN 0.016 nan 8.250 nan 0.000 0.459 116 D N 1.021 121.524 120.400 0.172 0.000 2.181 116 D HA 0.473 5.130 4.640 0.028 0.000 0.248 116 D C -0.856 175.543 176.300 0.166 0.000 1.020 116 D CA -0.303 53.788 54.000 0.153 0.000 0.891 116 D CB 1.794 42.685 40.800 0.151 0.000 1.187 116 D HN 0.330 nan 8.370 nan 0.000 0.443 117 I N 0.488 121.086 120.570 0.047 0.000 2.722 117 I HA 0.212 4.399 4.170 0.028 0.000 0.295 117 I C 0.044 176.119 176.117 -0.069 0.000 1.161 117 I CA -0.483 60.779 61.300 -0.063 0.000 1.032 117 I CB 1.945 39.673 38.000 -0.453 0.000 1.244 117 I HN 0.376 nan 8.210 nan 0.000 0.421 118 T N 3.935 118.454 114.554 -0.059 0.000 2.813 118 T HA 0.273 4.640 4.350 0.028 0.000 0.297 118 T C 1.299 175.956 174.700 -0.073 0.000 1.036 118 T CA -0.569 61.495 62.100 -0.058 0.000 1.044 118 T CB 1.053 69.886 68.868 -0.057 0.000 0.993 118 T HN 0.592 nan 8.240 nan 0.000 0.535 119 L N 0.299 121.483 121.223 -0.066 0.000 2.093 119 L HA -0.033 4.324 4.340 0.028 0.000 0.208 119 L C 2.936 179.791 176.870 -0.025 0.000 1.085 119 L CA 1.571 56.382 54.840 -0.048 0.000 0.755 119 L CB -0.588 41.442 42.059 -0.050 0.000 0.904 119 L HN 0.833 nan 8.230 nan 0.000 0.435 120 K N 0.645 121.004 120.400 -0.068 0.000 2.032 120 K HA -0.193 4.144 4.320 0.028 0.000 0.209 120 K C 2.106 178.769 176.600 0.105 0.000 1.048 120 K CA 1.570 57.837 56.287 -0.032 0.000 0.927 120 K CB -0.156 32.231 32.500 -0.189 0.000 0.712 120 K HN 0.234 nan 8.250 nan 0.000 0.441 121 A N 0.895 123.727 122.820 0.019 0.000 2.015 121 A HA -0.081 4.256 4.320 0.028 0.000 0.219 121 A C 2.105 179.669 177.584 -0.034 0.000 1.163 121 A CA 1.104 53.143 52.037 0.003 0.000 0.646 121 A CB -0.515 18.450 19.000 -0.059 0.000 0.806 121 A HN 0.361 nan 8.150 nan 0.000 0.448 122 L N -0.635 120.557 121.223 -0.051 0.000 2.027 122 L HA -0.167 4.190 4.340 0.028 0.000 0.206 122 L C 2.465 179.346 176.870 0.017 0.000 1.074 122 L CA 1.367 56.173 54.840 -0.057 0.000 0.745 122 L CB -0.414 41.614 42.059 -0.052 0.000 0.898 122 L HN 0.399 nan 8.230 nan 0.000 0.433 123 I N -0.318 120.302 120.570 0.083 0.000 2.226 123 I HA -0.299 3.888 4.170 0.028 0.000 0.245 123 I C 2.389 178.550 176.117 0.074 0.000 1.100 123 I CA 1.380 62.748 61.300 0.113 0.000 1.374 123 I CB -0.317 37.836 38.000 0.256 0.000 1.057 123 I HN 0.309 nan 8.210 nan 0.000 0.413 124 E N 1.063 121.336 120.200 0.122 0.000 2.077 124 E HA -0.194 4.173 4.350 0.028 0.000 0.193 124 E C 2.344 179.026 176.600 0.136 0.000 0.989 124 E CA 1.311 57.773 56.400 0.104 0.000 0.800 124 E CB -0.217 29.579 29.700 0.162 0.000 0.746 124 E HN 0.529 nan 8.360 nan 0.000 0.452 125 A N 0.992 123.870 122.820 0.097 0.000 1.929 125 A HA -0.146 4.191 4.320 0.028 0.000 0.216 125 A C 2.262 179.919 177.584 0.123 0.000 1.176 125 A CA 1.526 53.625 52.037 0.104 0.000 0.628 125 A CB -0.434 18.535 19.000 -0.051 0.000 0.816 125 A HN 0.199 nan 8.150 nan 0.000 0.444 126 S N -1.030 114.712 115.700 0.070 0.000 2.345 126 S HA -0.142 4.345 4.470 0.028 0.000 0.220 126 S C 2.123 176.770 174.600 0.078 0.000 1.031 126 S CA 1.784 60.024 58.200 0.067 0.000 0.996 126 S CB -0.344 62.884 63.200 0.047 0.000 0.882 126 S HN 0.380 nan 8.310 nan 0.000 0.445 127 M N 0.968 120.600 119.600 0.054 0.000 2.099 127 M HA 0.004 4.501 4.480 0.028 0.000 0.262 127 M C 2.241 178.555 176.300 0.024 0.000 1.067 127 M CA 1.583 56.898 55.300 0.025 0.000 1.124 127 M CB -2.087 30.491 32.600 -0.038 0.000 1.353 127 M HN 0.304 nan 8.290 nan 0.000 0.410 128 T N -1.457 113.122 114.554 0.042 0.000 3.035 128 T HA -0.017 4.350 4.350 0.028 0.000 0.259 128 T C 0.733 175.309 174.700 -0.206 0.000 1.078 128 T CA 0.827 62.890 62.100 -0.061 0.000 1.132 128 T CB -0.021 68.819 68.868 -0.047 0.000 0.900 128 T HN 0.288 nan 8.240 nan 0.000 0.480 129 Y N 0.330 120.651 120.300 0.034 0.000 2.641 129 Y HA 0.471 5.035 4.550 0.025 0.000 0.248 129 Y C 1.111 177.057 175.900 0.077 0.000 1.170 129 Y CA -0.890 57.239 58.100 0.048 0.000 1.201 129 Y CB 0.252 38.706 38.460 -0.011 0.000 1.232 129 Y HN -0.047 nan 8.280 nan 0.000 0.537 130 S N 2.082 117.902 115.700 0.200 0.000 3.410 130 S HA -0.236 4.251 4.470 0.028 0.000 0.369 130 S C -0.027 174.673 174.600 0.166 0.000 0.961 130 S CA 0.576 58.888 58.200 0.187 0.000 1.248 130 S CB -1.128 62.205 63.200 0.220 0.000 0.914 130 S HN 0.545 nan 8.310 nan 0.000 0.497 131 D N 0.768 121.215 120.400 0.078 0.000 2.383 131 D HA 0.108 4.765 4.640 0.028 0.000 0.252 131 D C 1.320 177.634 176.300 0.024 0.000 1.166 131 D CA -0.236 53.746 54.000 -0.030 0.000 0.879 131 D CB 0.423 41.191 40.800 -0.053 0.000 1.164 131 D HN 0.430 nan 8.370 nan 0.000 0.462 132 N N 2.070 120.787 118.700 0.028 0.000 2.250 132 N HA -0.098 4.659 4.740 0.028 0.000 0.181 132 N C 1.515 177.060 175.510 0.057 0.000 1.017 132 N CA 0.854 53.951 53.050 0.078 0.000 0.866 132 N CB 0.025 38.582 38.487 0.118 0.000 0.985 132 N HN 0.432 nan 8.380 nan 0.000 0.429 133 T N 1.478 116.041 114.554 0.016 0.000 2.708 133 T HA -0.048 4.319 4.350 0.028 0.000 0.266 133 T C 2.064 176.766 174.700 0.003 0.000 1.037 133 T CA 1.290 63.395 62.100 0.008 0.000 1.146 133 T CB -0.285 68.572 68.868 -0.019 0.000 0.865 133 T HN 0.298 nan 8.240 nan 0.000 0.435 134 A N 2.144 124.952 122.820 -0.019 0.000 1.892 134 A HA -0.230 4.107 4.320 0.028 0.000 0.218 134 A C 2.159 179.753 177.584 0.017 0.000 1.188 134 A CA 2.314 54.336 52.037 -0.025 0.000 0.631 134 A CB -0.991 17.989 19.000 -0.033 0.000 0.822 134 A HN 0.545 nan 8.150 nan 0.000 0.447 135 N N -0.036 118.690 118.700 0.044 0.000 2.188 135 N HA -0.141 4.616 4.740 0.028 0.000 0.184 135 N C 1.470 177.036 175.510 0.093 0.000 1.018 135 N CA 2.049 55.137 53.050 0.064 0.000 0.858 135 N CB -0.572 37.961 38.487 0.077 0.000 0.989 135 N HN 0.682 nan 8.380 nan 0.000 0.426 136 N N -0.762 118.014 118.700 0.127 0.000 2.142 136 N HA -0.132 4.625 4.740 0.028 0.000 0.186 136 N C 1.429 177.032 175.510 0.156 0.000 1.023 136 N CA 0.777 53.956 53.050 0.215 0.000 0.852 136 N CB -0.050 38.540 38.487 0.171 0.000 0.998 136 N HN 0.115 nan 8.380 nan 0.000 0.424 137 K N 1.373 121.819 120.400 0.076 0.000 2.057 137 K HA 0.041 4.378 4.320 0.028 0.000 0.206 137 K C 1.643 178.270 176.600 0.046 0.000 1.050 137 K CA 0.880 57.194 56.287 0.043 0.000 0.935 137 K CB -0.212 32.288 32.500 -0.001 0.000 0.715 137 K HN 0.139 nan 8.250 nan 0.000 0.439 138 I N 0.180 120.775 120.570 0.041 0.000 2.226 138 I HA -0.268 3.919 4.170 0.028 0.000 0.245 138 I C 2.001 178.143 176.117 0.043 0.000 1.100 138 I CA 1.127 62.448 61.300 0.034 0.000 1.374 138 I CB -0.159 37.859 38.000 0.031 0.000 1.057 138 I HN 0.140 nan 8.210 nan 0.000 0.413 139 I N 0.379 120.988 120.570 0.064 0.000 2.286 139 I HA -0.268 3.919 4.170 0.028 0.000 0.248 139 I C 2.432 178.608 176.117 0.098 0.000 1.115 139 I CA 1.053 62.388 61.300 0.058 0.000 1.392 139 I CB -0.313 37.718 38.000 0.051 0.000 1.065 139 I HN 0.167 nan 8.210 nan 0.000 0.418 140 K N 0.476 120.949 120.400 0.122 0.000 2.026 140 K HA -0.149 4.188 4.320 0.028 0.000 0.208 140 K C 1.945 178.581 176.600 0.060 0.000 1.048 140 K CA 1.163 57.510 56.287 0.100 0.000 0.929 140 K CB -0.451 32.096 32.500 0.078 0.000 0.713 140 K HN 0.236 nan 8.250 nan 0.000 0.439 141 E N 0.837 121.063 120.200 0.043 0.000 2.153 141 E HA -0.090 4.277 4.350 0.028 0.000 0.194 141 E C 2.092 178.707 176.600 0.024 0.000 0.988 141 E CA 0.729 57.146 56.400 0.028 0.000 0.811 141 E CB -0.153 29.559 29.700 0.019 0.000 0.746 141 E HN 0.334 nan 8.360 nan 0.000 0.466 142 I N -0.863 119.722 120.570 0.026 0.000 2.617 142 I HA -0.076 4.111 4.170 0.028 0.000 0.256 142 I C 1.474 177.604 176.117 0.021 0.000 1.167 142 I CA 0.964 62.275 61.300 0.017 0.000 1.469 142 I CB 0.176 38.181 38.000 0.008 0.000 1.098 142 I HN 0.214 nan 8.210 nan 0.000 0.436 143 G N 0.320 109.141 108.800 0.035 0.000 2.173 143 G HA2 0.113 4.090 3.960 0.028 0.000 0.142 143 G HA3 0.113 4.090 3.960 0.028 0.000 0.142 143 G C 0.518 175.452 174.900 0.056 0.000 1.019 143 G CA -0.419 44.705 45.100 0.039 0.000 0.699 143 G HN 0.873 nan 8.290 nan 0.000 0.495 144 G N -0.753 108.092 108.800 0.076 0.000 2.707 144 G HA2 0.086 4.063 3.960 0.028 0.000 0.686 144 G HA3 0.086 4.063 3.960 0.028 0.000 0.686 144 G C 0.693 175.618 174.900 0.042 0.000 1.315 144 G CA -0.259 44.912 45.100 0.118 0.000 0.832 144 G HN 0.796 nan 8.290 nan 0.000 0.573 145 I N 0.494 121.080 120.570 0.027 0.000 2.248 145 I HA -0.194 3.993 4.170 0.028 0.000 0.248 145 I C 2.773 178.887 176.117 -0.006 0.000 1.107 145 I CA 2.497 63.764 61.300 -0.056 0.000 1.373 145 I CB -1.094 36.870 38.000 -0.061 0.000 1.055 145 I HN 0.675 nan 8.210 nan 0.000 0.418 146 K N 0.813 121.232 120.400 0.031 0.000 2.032 146 K HA -0.171 4.166 4.320 0.028 0.000 0.209 146 K C 2.014 178.622 176.600 0.014 0.000 1.048 146 K CA 1.089 57.393 56.287 0.028 0.000 0.927 146 K CB -0.353 32.169 32.500 0.038 0.000 0.712 146 K HN 0.084 nan 8.250 nan 0.000 0.441 147 K N 0.579 120.987 120.400 0.013 0.000 2.057 147 K HA -0.011 4.326 4.320 0.028 0.000 0.206 147 K C 2.191 178.784 176.600 -0.010 0.000 1.050 147 K CA 0.877 57.167 56.287 0.005 0.000 0.935 147 K CB -0.553 31.953 32.500 0.009 0.000 0.715 147 K HN 0.007 nan 8.250 nan 0.000 0.439 148 V N 1.638 121.537 119.914 -0.024 0.000 2.343 148 V HA -0.242 3.895 4.120 0.028 0.000 0.247 148 V C 2.428 178.500 176.094 -0.036 0.000 1.051 148 V CA 1.834 64.107 62.300 -0.044 0.000 1.036 148 V CB -0.404 31.374 31.823 -0.076 0.000 0.654 148 V HN 0.259 nan 8.190 nan 0.000 0.451 149 K N 0.400 120.787 120.400 -0.022 0.000 2.147 149 K HA -0.217 4.120 4.320 0.028 0.000 0.205 149 K C 2.162 178.759 176.600 -0.005 0.000 1.049 149 K CA 1.698 57.981 56.287 -0.007 0.000 0.936 149 K CB -0.354 32.151 32.500 0.008 0.000 0.722 149 K HN 0.540 nan 8.250 nan 0.000 0.446 150 Q N -0.290 119.507 119.800 -0.005 0.000 2.046 150 Q HA -0.163 4.194 4.340 0.028 0.000 0.200 150 Q C 2.073 178.068 176.000 -0.010 0.000 0.975 150 Q CA 1.420 57.221 55.803 -0.003 0.000 0.836 150 Q CB -0.118 28.620 28.738 0.000 0.000 0.896 150 Q HN 0.179 nan 8.270 nan 0.000 0.428 151 R N 0.403 120.893 120.500 -0.017 0.000 2.083 151 R HA -0.134 4.223 4.340 0.028 0.000 0.237 151 R C 2.103 178.386 176.300 -0.028 0.000 1.137 151 R CA 1.580 57.667 56.100 -0.023 0.000 0.951 151 R CB -0.632 29.649 30.300 -0.032 0.000 0.851 151 R HN 0.345 nan 8.270 nan 0.000 0.434 152 L N 0.291 121.495 121.223 -0.033 0.000 1.989 152 L HA -0.236 4.121 4.340 0.028 0.000 0.211 152 L C 2.344 179.202 176.870 -0.019 0.000 1.071 152 L CA 1.479 56.298 54.840 -0.035 0.000 0.749 152 L CB -0.624 41.416 42.059 -0.032 0.000 0.890 152 L HN 0.142 nan 8.230 nan 0.000 0.431 153 K N 0.586 120.980 120.400 -0.009 0.000 2.074 153 K HA -0.201 4.136 4.320 0.028 0.000 0.209 153 K C 1.873 178.470 176.600 -0.006 0.000 1.048 153 K CA 1.501 57.786 56.287 -0.003 0.000 0.926 153 K CB -0.492 32.010 32.500 0.002 0.000 0.713 153 K HN 0.459 nan 8.250 nan 0.000 0.444 154 E N 0.503 120.698 120.200 -0.008 0.000 2.204 154 E HA -0.106 4.261 4.350 0.028 0.000 0.195 154 E C 1.803 178.396 176.600 -0.011 0.000 0.990 154 E CA 0.558 56.953 56.400 -0.008 0.000 0.821 154 E CB -0.074 29.621 29.700 -0.009 0.000 0.750 154 E HN 0.211 nan 8.360 nan 0.000 0.477 155 L N -0.499 120.714 121.223 -0.018 0.000 2.599 155 L HA 0.100 4.457 4.340 0.028 0.000 0.230 155 L C 1.385 178.244 176.870 -0.019 0.000 1.141 155 L CA 0.369 55.196 54.840 -0.022 0.000 0.877 155 L CB 0.069 42.105 42.059 -0.037 0.000 1.009 155 L HN 0.318 nan 8.230 nan 0.000 0.447 156 G N -0.060 108.733 108.800 -0.013 0.000 2.159 156 G HA2 -0.291 3.686 3.960 0.028 0.000 0.256 156 G HA3 -0.291 3.686 3.960 0.028 0.000 0.256 156 G C 0.150 175.044 174.900 -0.009 0.000 0.977 156 G CA 0.261 45.356 45.100 -0.009 0.000 0.652 156 G HN 0.374 nan 8.290 nan 0.000 0.531 157 D N 0.605 120.998 120.400 -0.013 0.000 2.453 157 D HA 0.388 5.045 4.640 0.028 0.000 0.223 157 D C 1.396 177.702 176.300 0.010 0.000 1.183 157 D CA -0.407 53.589 54.000 -0.006 0.000 0.933 157 D CB 0.409 41.197 40.800 -0.020 0.000 1.038 157 D HN 0.150 nan 8.370 nan 0.000 0.513 158 K N 2.329 122.738 120.400 0.016 0.000 2.404 158 K HA 0.077 4.414 4.320 0.028 0.000 0.194 158 K C 1.428 178.052 176.600 0.040 0.000 1.023 158 K CA 0.025 56.327 56.287 0.024 0.000 1.094 158 K CB 0.658 33.168 32.500 0.017 0.000 0.841 158 K HN 0.252 nan 8.250 nan 0.000 0.523 159 V N 1.064 121.009 119.914 0.052 0.000 2.326 159 V HA -0.060 4.077 4.120 0.028 0.000 0.237 159 V C 0.629 176.800 176.094 0.129 0.000 1.044 159 V CA 0.958 63.306 62.300 0.080 0.000 1.035 159 V CB -0.440 31.430 31.823 0.078 0.000 0.675 159 V HN 0.160 nan 8.190 nan 0.000 0.470 160 T N 2.990 117.645 114.554 0.169 0.000 2.709 160 T HA -0.074 4.293 4.350 0.028 0.000 0.269 160 T C 0.190 175.019 174.700 0.214 0.000 1.008 160 T CA 0.726 62.983 62.100 0.261 0.000 1.194 160 T CB -0.580 68.416 68.868 0.212 0.000 0.986 160 T HN 0.456 nan 8.240 nan 0.000 0.508 161 N N 5.017 123.884 118.700 0.277 0.000 2.800 161 N HA 0.271 5.028 4.740 0.028 0.000 0.240 161 N C -2.722 172.933 175.510 0.242 0.000 1.096 161 N CA -2.125 51.041 53.050 0.193 0.000 0.877 161 N CB 1.010 39.573 38.487 0.126 0.000 1.138 161 N HN 0.230 nan 8.380 nan 0.000 0.509 162 P HA 0.115 nan 4.420 nan 0.000 0.287 162 P C -0.120 177.252 177.300 0.120 0.000 1.281 162 P CA -0.285 62.951 63.100 0.227 0.000 0.781 162 P CB 2.284 34.051 31.700 0.112 0.000 0.903 163 V N 3.583 123.569 119.914 0.121 0.000 3.029 163 V HA 0.183 4.320 4.120 0.028 0.000 0.230 163 V C 1.289 177.460 176.094 0.127 0.000 1.254 163 V CA 0.804 63.164 62.300 0.101 0.000 1.276 163 V CB -0.171 31.707 31.823 0.092 0.000 1.080 163 V HN 0.457 nan 8.190 nan 0.000 0.495 164 R N -1.311 119.277 120.500 0.146 0.000 2.691 164 R HA 0.446 4.803 4.340 0.028 0.000 0.259 164 R C 0.222 176.652 176.300 0.217 0.000 1.048 164 R CA -0.417 55.817 56.100 0.223 0.000 1.086 164 R CB 0.999 31.412 30.300 0.188 0.000 1.166 164 R HN 0.171 nan 8.270 nan 0.000 0.526 165 Y N 0.259 120.610 120.300 0.086 0.000 2.483 165 Y HA 0.054 4.620 4.550 0.027 0.000 0.243 165 Y C 0.741 176.698 175.900 0.096 0.000 1.024 165 Y CA 0.458 58.609 58.100 0.086 0.000 1.091 165 Y CB 0.314 38.812 38.460 0.063 0.000 1.034 165 Y HN 0.423 nan 8.280 nan 0.000 0.475 166 Q N -0.534 119.436 119.800 0.284 0.000 2.791 166 Q HA 0.228 4.585 4.340 0.028 0.000 0.280 166 Q C -0.405 175.682 176.000 0.145 0.000 0.928 166 Q CA -0.276 55.640 55.803 0.189 0.000 0.819 166 Q CB 0.724 29.570 28.738 0.179 0.000 1.552 166 Q HN 0.567 nan 8.270 nan 0.000 0.410 167 I N -2.140 118.503 120.570 0.123 0.000 3.444 167 I HA 0.007 4.194 4.170 0.028 0.000 0.287 167 I C 1.630 177.826 176.117 0.131 0.000 1.302 167 I CA 1.105 62.484 61.300 0.132 0.000 1.368 167 I CB -0.230 37.845 38.000 0.125 0.000 1.048 167 I HN 0.885 nan 8.210 nan 0.000 0.487 168 E N 1.929 122.204 120.200 0.125 0.000 2.273 168 E HA -0.258 4.109 4.350 0.028 0.000 0.198 168 E C 1.996 178.693 176.600 0.161 0.000 1.002 168 E CA 1.103 57.579 56.400 0.126 0.000 0.828 168 E CB -0.203 29.557 29.700 0.100 0.000 0.747 168 E HN 0.623 nan 8.360 nan 0.000 0.491 169 L N 0.736 122.055 121.223 0.160 0.000 2.549 169 L HA -0.088 4.269 4.340 0.028 0.000 0.229 169 L C 1.041 177.986 176.870 0.124 0.000 1.158 169 L CA 1.484 56.414 54.840 0.150 0.000 0.842 169 L CB -0.017 42.144 42.059 0.169 0.000 0.952 169 L HN 0.109 nan 8.230 nan 0.000 0.452 170 D N -1.748 118.736 120.400 0.141 0.000 2.271 170 D HA -0.116 4.541 4.640 0.028 0.000 0.206 170 D C 0.180 176.580 176.300 0.167 0.000 0.967 170 D CA 0.292 54.366 54.000 0.123 0.000 0.867 170 D CB 0.054 40.920 40.800 0.110 0.000 0.960 170 D HN 0.295 nan 8.370 nan 0.000 0.509 171 Y N 1.373 121.720 120.300 0.078 0.000 2.465 171 Y HA 0.102 4.666 4.550 0.023 0.000 0.331 171 Y C -0.718 175.256 175.900 0.124 0.000 1.102 171 Y CA -0.223 57.928 58.100 0.085 0.000 1.358 171 Y CB 0.053 38.543 38.460 0.050 0.000 1.213 171 Y HN -0.148 nan 8.280 nan 0.000 0.525 172 Y N 4.737 124.834 120.300 -0.338 0.000 2.512 172 Y HA 0.610 5.175 4.550 0.026 0.000 0.348 172 Y C -1.385 174.301 175.900 -0.357 0.000 0.990 172 Y CA -1.189 56.758 58.100 -0.256 0.000 1.033 172 Y CB 1.844 40.205 38.460 -0.165 0.000 1.259 172 Y HN 0.534 nan 8.280 nan 0.000 0.461 173 S N 5.661 120.478 115.700 -1.472 0.000 2.546 173 S HA 0.467 4.954 4.470 0.028 0.000 0.272 173 S C -2.643 171.177 174.600 -1.299 0.000 1.140 173 S CA -1.460 55.964 58.200 -1.292 0.000 0.920 173 S CB 1.983 64.877 63.200 -0.510 0.000 1.083 173 S HN 0.513 nan 8.310 nan 0.000 0.476 174 P HA -0.054 nan 4.420 nan 0.000 0.221 174 P C 1.027 178.121 177.300 -0.343 0.000 1.150 174 P CA 0.923 63.663 63.100 -0.599 0.000 0.800 174 P CB 0.060 31.404 31.700 -0.592 0.000 0.787 175 K N -1.734 118.478 120.400 -0.313 0.000 2.097 175 K HA 0.005 4.342 4.320 0.028 0.000 0.205 175 K C 1.021 177.538 176.600 -0.137 0.000 1.050 175 K CA 1.060 57.241 56.287 -0.176 0.000 0.938 175 K CB -0.445 31.979 32.500 -0.128 0.000 0.718 175 K HN -0.096 nan 8.250 nan 0.000 0.442 176 S N 0.382 115.987 115.700 -0.158 0.000 2.578 176 S HA 0.265 4.752 4.470 0.028 0.000 0.301 176 S C -0.263 174.303 174.600 -0.056 0.000 1.091 176 S CA -1.081 57.067 58.200 -0.086 0.000 1.032 176 S CB 1.403 64.575 63.200 -0.046 0.000 1.064 176 S HN 0.411 nan 8.310 nan 0.000 0.508 177 K N 1.595 121.982 120.400 -0.021 0.000 2.440 177 K HA 0.208 4.545 4.320 0.028 0.000 0.206 177 K C 0.044 176.651 176.600 0.011 0.000 1.025 177 K CA -0.603 55.683 56.287 -0.001 0.000 1.135 177 K CB 0.032 32.531 32.500 -0.002 0.000 0.856 177 K HN 0.289 nan 8.250 nan 0.000 0.502 178 K N 2.233 122.642 120.400 0.015 0.000 2.322 178 K HA 0.027 4.364 4.320 0.028 0.000 0.283 178 K C -0.602 175.994 176.600 -0.007 0.000 1.042 178 K CA 0.399 56.704 56.287 0.030 0.000 0.958 178 K CB 0.255 32.782 32.500 0.046 0.000 0.984 178 K HN 0.201 nan 8.250 nan 0.000 0.473 179 D N 0.725 121.115 120.400 -0.018 0.000 2.870 179 D HA -0.155 4.502 4.640 0.028 0.000 0.228 179 D C -0.398 175.470 176.300 -0.721 0.000 1.147 179 D CA 1.617 55.469 54.000 -0.247 0.000 0.757 179 D CB -1.463 39.243 40.800 -0.156 0.000 1.091 179 D HN 0.892 nan 8.370 nan 0.000 0.429 180 T N -3.757 110.596 114.554 -0.335 0.000 2.930 180 T HA 0.722 5.089 4.350 0.028 0.000 0.290 180 T C -0.244 174.472 174.700 0.026 0.000 1.052 180 T CA -0.549 61.379 62.100 -0.287 0.000 1.017 180 T CB 3.278 72.088 68.868 -0.097 0.000 1.137 180 T HN 0.037 nan 8.240 nan 0.000 0.511 181 S N -0.200 115.594 115.700 0.158 0.000 2.588 181 S HA 0.728 5.215 4.470 0.028 0.000 0.269 181 S C -0.730 174.086 174.600 0.359 0.000 1.157 181 S CA -0.454 57.956 58.200 0.351 0.000 0.824 181 S CB 1.527 65.100 63.200 0.622 0.000 1.126 181 S HN 1.340 nan 8.310 nan 0.000 0.464 182 T N 0.747 115.473 114.554 0.287 0.000 2.928 182 T HA 0.564 4.931 4.350 0.028 0.000 0.284 182 T C -2.258 172.525 174.700 0.139 0.000 1.008 182 T CA -1.699 60.547 62.100 0.243 0.000 1.057 182 T CB 1.125 70.070 68.868 0.128 0.000 1.018 182 T HN 0.283 nan 8.240 nan 0.000 0.493 183 P HA -0.056 nan 4.420 nan 0.000 0.217 183 P C 1.519 178.699 177.300 -0.201 0.000 1.148 183 P CA 1.410 64.315 63.100 -0.324 0.000 0.828 183 P CB -0.138 31.392 31.700 -0.285 0.000 0.783 184 A N -0.091 122.615 122.820 -0.190 0.000 1.855 184 A HA -0.053 4.284 4.320 0.028 0.000 0.215 184 A C 2.312 179.600 177.584 -0.494 0.000 1.191 184 A CA 1.923 53.598 52.037 -0.603 0.000 0.613 184 A CB -1.617 17.193 19.000 -0.317 0.000 0.829 184 A HN 0.168 nan 8.150 nan 0.000 0.442 185 A N -1.095 121.623 122.820 -0.170 0.000 1.859 185 A HA -0.170 4.167 4.320 0.028 0.000 0.217 185 A C 2.092 179.681 177.584 0.009 0.000 1.198 185 A CA 1.830 53.834 52.037 -0.055 0.000 0.629 185 A CB -0.928 18.108 19.000 0.059 0.000 0.830 185 A HN 0.606 nan 8.150 nan 0.000 0.446 186 F N 0.810 120.713 119.950 -0.078 0.000 2.216 186 F HA -0.029 4.515 4.527 0.028 0.000 0.300 186 F C 2.353 178.091 175.800 -0.105 0.000 1.085 186 F CA 1.293 59.277 58.000 -0.027 0.000 1.326 186 F CB -0.410 38.658 39.000 0.113 0.000 1.027 186 F HN 0.243 nan 8.300 nan 0.000 0.497 187 G N -0.267 108.527 108.800 -0.010 0.000 2.414 187 G HA2 -0.234 3.743 3.960 0.028 0.000 0.215 187 G HA3 -0.234 3.743 3.960 0.028 0.000 0.215 187 G C 1.703 176.553 174.900 -0.083 0.000 1.188 187 G CA 0.669 45.740 45.100 -0.048 0.000 0.783 187 G HN 0.274 nan 8.290 nan 0.000 0.537 188 K N -0.147 120.119 120.400 -0.223 0.000 2.103 188 K HA -0.053 4.284 4.320 0.028 0.000 0.207 188 K C 2.752 179.314 176.600 -0.064 0.000 1.048 188 K CA 1.581 57.801 56.287 -0.112 0.000 0.930 188 K CB -0.317 32.096 32.500 -0.146 0.000 0.716 188 K HN 0.196 nan 8.250 nan 0.000 0.444 189 T N 1.719 116.215 114.554 -0.098 0.000 2.674 189 T HA -0.090 4.277 4.350 0.028 0.000 0.265 189 T C 1.765 176.401 174.700 -0.107 0.000 1.039 189 T CA 0.966 62.996 62.100 -0.116 0.000 1.150 189 T CB -0.190 68.564 68.868 -0.189 0.000 0.864 189 T HN 0.110 nan 8.240 nan 0.000 0.427 190 L N 1.448 122.590 121.223 -0.135 0.000 2.043 190 L HA -0.192 4.165 4.340 0.028 0.000 0.212 190 L C 2.716 179.661 176.870 0.124 0.000 1.075 190 L CA 1.458 56.277 54.840 -0.035 0.000 0.752 190 L CB -0.657 41.362 42.059 -0.067 0.000 0.891 190 L HN 0.451 nan 8.230 nan 0.000 0.432 191 N N 0.531 119.287 118.700 0.094 0.000 2.084 191 N HA -0.225 4.532 4.740 0.028 0.000 0.190 191 N C 1.763 177.329 175.510 0.094 0.000 1.030 191 N CA 1.421 54.560 53.050 0.148 0.000 0.849 191 N CB 0.099 38.651 38.487 0.108 0.000 1.012 191 N HN 0.300 nan 8.380 nan 0.000 0.423 192 K N 0.366 120.790 120.400 0.041 0.000 2.211 192 K HA 0.014 4.351 4.320 0.028 0.000 0.203 192 K C 2.004 178.608 176.600 0.008 0.000 1.050 192 K CA 0.520 56.818 56.287 0.018 0.000 0.945 192 K CB 0.115 32.615 32.500 0.000 0.000 0.732 192 K HN 0.228 nan 8.250 nan 0.000 0.451 193 L N -0.081 121.145 121.223 0.005 0.000 2.168 193 L HA 0.006 4.363 4.340 0.028 0.000 0.203 193 L C 1.915 178.781 176.870 -0.007 0.000 1.078 193 L CA 0.930 55.765 54.840 -0.009 0.000 0.780 193 L CB 0.049 42.092 42.059 -0.027 0.000 0.939 193 L HN 0.141 nan 8.230 nan 0.000 0.451 194 I N -1.479 119.099 120.570 0.013 0.000 2.900 194 I HA 0.037 4.224 4.170 0.028 0.000 0.251 194 I C 2.570 178.612 176.117 -0.126 0.000 1.102 194 I CA 0.730 61.987 61.300 -0.071 0.000 1.457 194 I CB -0.462 37.469 38.000 -0.115 0.000 1.285 194 I HN -0.011 nan 8.210 nan 0.000 0.459 195 A N 0.492 123.288 122.820 -0.040 0.000 1.972 195 A HA -0.144 4.193 4.320 0.028 0.000 0.219 195 A C 1.016 178.598 177.584 -0.004 0.000 1.169 195 A CA 1.898 53.925 52.037 -0.016 0.000 0.635 195 A CB -0.412 18.699 19.000 0.185 0.000 0.810 195 A HN 0.504 nan 8.150 nan 0.000 0.446 196 N N -1.684 117.023 118.700 0.012 0.000 2.751 196 N HA 0.439 5.196 4.740 0.028 0.000 0.238 196 N C -0.232 175.279 175.510 0.002 0.000 1.351 196 N CA 0.595 53.648 53.050 0.005 0.000 0.751 196 N CB 0.617 39.114 38.487 0.017 0.000 1.342 196 N HN 0.273 nan 8.380 nan 0.000 0.540 197 G N 0.813 109.608 108.800 -0.009 0.000 3.310 197 G HA2 0.270 4.247 3.960 0.028 0.000 0.174 197 G HA3 0.270 4.247 3.960 0.028 0.000 0.174 197 G C -0.073 174.822 174.900 -0.009 0.000 1.097 197 G CA -0.326 44.769 45.100 -0.008 0.000 0.795 197 G HN 0.159 nan 8.290 nan 0.000 0.670 198 K N 0.115 120.510 120.400 -0.008 0.000 2.374 198 K HA 0.331 4.668 4.320 0.028 0.000 0.202 198 K C 0.653 177.251 176.600 -0.003 0.000 1.040 198 K CA -0.266 56.018 56.287 -0.005 0.000 1.085 198 K CB 0.692 33.191 32.500 -0.002 0.000 0.873 198 K HN 0.226 nan 8.250 nan 0.000 0.539 199 L N 3.515 124.735 121.223 -0.006 0.000 2.525 199 L HA -0.028 4.329 4.340 0.028 0.000 0.278 199 L C 1.054 177.921 176.870 -0.005 0.000 1.218 199 L CA 0.038 54.879 54.840 0.001 0.000 0.878 199 L CB 0.187 42.243 42.059 -0.005 0.000 1.127 199 L HN 0.171 nan 8.230 nan 0.000 0.492 200 S N 2.235 117.938 115.700 0.006 0.000 2.608 200 S HA 0.066 4.553 4.470 0.028 0.000 0.261 200 S C 0.881 175.464 174.600 -0.027 0.000 1.314 200 S CA -0.654 57.542 58.200 -0.007 0.000 0.992 200 S CB 1.292 64.495 63.200 0.004 0.000 0.935 200 S HN 0.592 nan 8.310 nan 0.000 0.564 201 K N 0.891 121.263 120.400 -0.047 0.000 2.032 201 K HA -0.123 4.214 4.320 0.028 0.000 0.209 201 K C 1.875 178.415 176.600 -0.100 0.000 1.048 201 K CA 2.005 58.251 56.287 -0.069 0.000 0.927 201 K CB -0.714 31.742 32.500 -0.072 0.000 0.712 201 K HN 0.741 nan 8.250 nan 0.000 0.441 202 E N 0.070 120.180 120.200 -0.149 0.000 2.077 202 E HA -0.111 4.256 4.350 0.028 0.000 0.193 202 E C 1.806 178.297 176.600 -0.182 0.000 0.989 202 E CA 1.267 57.474 56.400 -0.321 0.000 0.800 202 E CB -0.233 29.110 29.700 -0.594 0.000 0.746 202 E HN 0.284 nan 8.360 nan 0.000 0.452 203 N N 0.395 119.102 118.700 0.011 0.000 2.142 203 N HA -0.137 4.620 4.740 0.028 0.000 0.186 203 N C 1.522 177.127 175.510 0.158 0.000 1.023 203 N CA 0.999 54.166 53.050 0.194 0.000 0.852 203 N CB -0.115 38.474 38.487 0.170 0.000 0.998 203 N HN 0.093 nan 8.380 nan 0.000 0.424 204 K N 0.839 121.261 120.400 0.037 0.000 2.057 204 K HA -0.059 4.278 4.320 0.028 0.000 0.206 204 K C 1.802 178.384 176.600 -0.031 0.000 1.050 204 K CA 0.993 57.268 56.287 -0.021 0.000 0.935 204 K CB 0.143 32.604 32.500 -0.065 0.000 0.715 204 K HN -0.118 nan 8.250 nan 0.000 0.439 205 K N 0.310 120.692 120.400 -0.031 0.000 2.097 205 K HA -0.140 4.197 4.320 0.028 0.000 0.205 205 K C 1.975 178.599 176.600 0.041 0.000 1.050 205 K CA 1.066 57.329 56.287 -0.039 0.000 0.938 205 K CB -0.387 32.067 32.500 -0.076 0.000 0.718 205 K HN 0.159 nan 8.250 nan 0.000 0.442 206 F N 1.689 121.609 119.950 -0.050 0.000 2.069 206 F HA -0.248 4.296 4.527 0.028 0.000 0.298 206 F C 2.067 177.887 175.800 0.033 0.000 1.113 206 F CA 1.242 59.265 58.000 0.038 0.000 1.214 206 F CB -0.750 38.353 39.000 0.173 0.000 0.978 206 F HN -0.021 nan 8.300 nan 0.000 0.474 207 L N 0.485 121.619 121.223 -0.148 0.000 1.994 207 L HA -0.170 4.187 4.340 0.028 0.000 0.208 207 L C 2.296 179.057 176.870 -0.181 0.000 1.071 207 L CA 1.856 56.534 54.840 -0.269 0.000 0.745 207 L CB -1.072 40.931 42.059 -0.095 0.000 0.892 207 L HN 0.278 nan 8.230 nan 0.000 0.431 208 L N -0.768 120.386 121.223 -0.116 0.000 2.042 208 L HA -0.263 4.094 4.340 0.028 0.000 0.210 208 L C 2.203 179.035 176.870 -0.064 0.000 1.076 208 L CA 1.632 56.425 54.840 -0.078 0.000 0.749 208 L CB -0.785 41.213 42.059 -0.101 0.000 0.893 208 L HN 0.298 nan 8.230 nan 0.000 0.432 209 D N -0.048 120.302 120.400 -0.083 0.000 2.182 209 D HA -0.171 4.486 4.640 0.028 0.000 0.201 209 D C 2.326 178.582 176.300 -0.074 0.000 0.986 209 D CA 0.989 54.952 54.000 -0.062 0.000 0.847 209 D CB -0.012 40.770 40.800 -0.030 0.000 0.942 209 D HN 0.213 nan 8.370 nan 0.000 0.467 210 L N -0.513 120.624 121.223 -0.144 0.000 2.156 210 L HA -0.091 4.266 4.340 0.028 0.000 0.208 210 L C 2.241 179.070 176.870 -0.068 0.000 1.095 210 L CA 0.689 55.445 54.840 -0.140 0.000 0.770 210 L CB -0.235 41.666 42.059 -0.263 0.000 0.914 210 L HN 0.143 nan 8.230 nan 0.000 0.439 211 M N -0.807 118.769 119.600 -0.041 0.000 2.254 211 M HA -0.139 4.358 4.480 0.028 0.000 0.265 211 M C 2.154 178.475 176.300 0.035 0.000 1.066 211 M CA 1.457 56.769 55.300 0.020 0.000 1.123 211 M CB -0.170 32.476 32.600 0.078 0.000 1.388 211 M HN 0.194 nan 8.290 nan 0.000 0.425 212 L N 0.202 121.440 121.223 0.026 0.000 2.201 212 L HA -0.161 4.196 4.340 0.028 0.000 0.212 212 L C 1.373 178.252 176.870 0.014 0.000 1.105 212 L CA 0.708 55.567 54.840 0.032 0.000 0.775 212 L CB -0.570 41.497 42.059 0.014 0.000 0.913 212 L HN 0.392 nan 8.230 nan 0.000 0.440 213 N N -0.447 118.250 118.700 -0.004 0.000 2.230 213 N HA -0.007 4.750 4.740 0.028 0.000 0.202 213 N C 0.189 175.683 175.510 -0.027 0.000 1.119 213 N CA 0.010 53.053 53.050 -0.011 0.000 0.851 213 N CB -0.188 38.293 38.487 -0.011 0.000 0.990 213 N HN 0.179 nan 8.380 nan 0.000 0.497 214 N N 2.037 120.721 118.700 -0.026 0.000 2.416 214 N HA -0.009 4.748 4.740 0.028 0.000 0.265 214 N C 0.919 176.408 175.510 -0.034 0.000 1.195 214 N CA 0.130 53.155 53.050 -0.042 0.000 0.943 214 N CB 0.678 39.154 38.487 -0.019 0.000 1.115 214 N HN -0.226 nan 8.380 nan 0.000 0.481 215 K N 1.701 122.068 120.400 -0.054 0.000 2.296 215 K HA 0.074 4.411 4.320 0.028 0.000 0.200 215 K C 1.227 177.811 176.600 -0.027 0.000 1.048 215 K CA 0.512 56.777 56.287 -0.036 0.000 0.966 215 K CB -0.123 32.352 32.500 -0.041 0.000 0.754 215 K HN 0.502 nan 8.250 nan 0.000 0.466 216 S N 0.256 115.935 115.700 -0.035 0.000 2.469 216 S HA -0.081 4.406 4.470 0.028 0.000 0.238 216 S C 1.727 176.323 174.600 -0.007 0.000 0.998 216 S CA 1.184 59.373 58.200 -0.017 0.000 0.957 216 S CB -0.112 63.082 63.200 -0.011 0.000 0.764 216 S HN 0.498 nan 8.310 nan 0.000 0.514 217 G N 0.796 109.594 108.800 -0.004 0.000 3.088 217 G HA2 0.045 4.022 3.960 0.028 0.000 0.217 217 G HA3 0.045 4.022 3.960 0.028 0.000 0.217 217 G C 0.517 175.418 174.900 0.002 0.000 1.159 217 G CA -0.160 44.942 45.100 0.004 0.000 0.760 217 G HN 0.295 nan 8.290 nan 0.000 0.550 218 D N 0.910 121.310 120.400 -0.001 0.000 2.221 218 D HA -0.114 4.543 4.640 0.028 0.000 0.204 218 D C 2.679 178.977 176.300 -0.004 0.000 0.982 218 D CA 1.659 55.659 54.000 0.000 0.000 0.857 218 D CB -0.146 40.654 40.800 -0.000 0.000 0.934 218 D HN 0.451 nan 8.370 nan 0.000 0.475 219 T N -2.602 111.947 114.554 -0.008 0.000 3.144 219 T HA 0.249 4.616 4.350 0.028 0.000 0.249 219 T C 1.148 175.835 174.700 -0.021 0.000 1.089 219 T CA -0.093 62.000 62.100 -0.013 0.000 0.989 219 T CB -0.042 68.818 68.868 -0.013 0.000 0.992 219 T HN -0.009 nan 8.240 nan 0.000 0.540 220 L N -0.681 120.531 121.223 -0.019 0.000 2.727 220 L HA 0.547 4.904 4.340 0.028 0.000 0.210 220 L C 2.049 178.904 176.870 -0.024 0.000 1.934 220 L CA -1.063 53.761 54.840 -0.026 0.000 2.874 220 L CB -0.166 41.882 42.059 -0.019 0.000 2.806 220 L HN -0.097 nan 8.230 nan 0.000 0.676 221 I N 0.318 120.875 120.570 -0.022 0.000 2.185 221 I HA -0.341 3.846 4.170 0.028 0.000 0.246 221 I C 2.341 178.454 176.117 -0.007 0.000 1.088 221 I CA 1.692 62.980 61.300 -0.020 0.000 1.347 221 I CB -0.433 37.556 38.000 -0.019 0.000 1.041 221 I HN 0.480 nan 8.210 nan 0.000 0.415 222 K N 0.095 120.498 120.400 0.005 0.000 2.286 222 K HA -0.253 4.084 4.320 0.028 0.000 0.203 222 K C 1.480 178.083 176.600 0.005 0.000 1.045 222 K CA 1.669 57.966 56.287 0.017 0.000 0.935 222 K CB -0.220 32.293 32.500 0.022 0.000 0.737 222 K HN 0.325 nan 8.250 nan 0.000 0.460 223 D N -0.777 119.619 120.400 -0.007 0.000 2.271 223 D HA -0.016 4.641 4.640 0.028 0.000 0.206 223 D C 1.678 177.964 176.300 -0.024 0.000 0.967 223 D CA 0.672 54.664 54.000 -0.013 0.000 0.867 223 D CB 0.249 41.040 40.800 -0.015 0.000 0.960 223 D HN 0.199 nan 8.370 nan 0.000 0.509 224 G N 0.037 108.819 108.800 -0.031 0.000 2.838 224 G HA2 0.158 4.135 3.960 0.028 0.000 0.210 224 G HA3 0.158 4.135 3.960 0.028 0.000 0.210 224 G C 0.653 175.512 174.900 -0.068 0.000 1.153 224 G CA 0.539 45.613 45.100 -0.044 0.000 0.778 224 G HN 0.234 nan 8.290 nan 0.000 0.539 225 V N -1.869 118.003 119.914 -0.070 0.000 2.973 225 V HA 0.679 4.816 4.120 0.028 0.000 0.314 225 V C -1.988 173.996 176.094 -0.183 0.000 1.066 225 V CA -2.395 59.815 62.300 -0.151 0.000 1.021 225 V CB 1.623 33.405 31.823 -0.069 0.000 1.076 225 V HN -0.027 nan 8.190 nan 0.000 0.462 226 P HA 0.200 nan 4.420 nan 0.000 0.274 226 P C -0.032 177.226 177.300 -0.070 0.000 1.264 226 P CA -0.256 62.711 63.100 -0.222 0.000 0.795 226 P CB 0.723 32.231 31.700 -0.319 0.000 1.064 227 K N 0.366 120.758 120.400 -0.013 0.000 2.217 227 K HA -0.103 4.234 4.320 0.028 0.000 0.202 227 K C 1.399 178.055 176.600 0.092 0.000 1.051 227 K CA 1.548 57.857 56.287 0.037 0.000 0.952 227 K CB -0.626 31.888 32.500 0.024 0.000 0.736 227 K HN 0.442 nan 8.250 nan 0.000 0.453 228 D N -1.066 119.415 120.400 0.136 0.000 2.347 228 D HA -0.149 4.508 4.640 0.028 0.000 0.215 228 D C -0.083 176.396 176.300 0.299 0.000 0.976 228 D CA 0.240 54.354 54.000 0.191 0.000 0.884 228 D CB -0.139 40.774 40.800 0.189 0.000 0.915 228 D HN 0.053 nan 8.370 nan 0.000 0.526 229 Y N 1.275 121.598 120.300 0.037 0.000 2.301 229 Y HA 0.370 4.937 4.550 0.028 0.000 0.325 229 Y C 0.711 176.655 175.900 0.074 0.000 1.203 229 Y CA -1.196 56.937 58.100 0.054 0.000 1.255 229 Y CB 0.879 39.359 38.460 0.034 0.000 1.232 229 Y HN -0.288 nan 8.280 nan 0.000 0.501 230 K N 1.278 121.809 120.400 0.219 0.000 2.206 230 K HA 0.674 5.011 4.320 0.028 0.000 0.264 230 K C -1.752 175.013 176.600 0.275 0.000 0.967 230 K CA -0.454 55.962 56.287 0.216 0.000 0.844 230 K CB 0.926 33.535 32.500 0.182 0.000 1.099 230 K HN 0.424 nan 8.250 nan 0.000 0.441 231 V N 3.161 123.196 119.914 0.202 0.000 2.407 231 V HA 0.581 4.718 4.120 0.028 0.000 0.291 231 V C -0.693 175.506 176.094 0.176 0.000 1.018 231 V CA -1.039 61.365 62.300 0.172 0.000 0.842 231 V CB 1.439 33.324 31.823 0.104 0.000 0.996 231 V HN 0.887 nan 8.190 nan 0.000 0.426 232 A N 4.769 127.733 122.820 0.240 0.000 2.273 232 A HA 0.730 5.067 4.320 0.028 0.000 0.320 232 A C -0.262 177.441 177.584 0.199 0.000 1.358 232 A CA -0.464 51.711 52.037 0.229 0.000 0.910 232 A CB 0.192 19.390 19.000 0.330 0.000 1.159 232 A HN 0.876 nan 8.150 nan 0.000 0.526 233 D N 1.544 122.017 120.400 0.121 0.000 2.493 233 D HA 0.660 5.317 4.640 0.028 0.000 0.239 233 D C -0.915 175.433 176.300 0.081 0.000 1.049 233 D CA -0.692 53.362 54.000 0.090 0.000 1.008 233 D CB 1.889 42.720 40.800 0.051 0.000 1.398 233 D HN 0.208 nan 8.370 nan 0.000 0.513 234 K N 0.360 120.811 120.400 0.084 0.000 2.565 234 K HA 0.349 4.686 4.320 0.028 0.000 0.249 234 K C -0.859 175.789 176.600 0.081 0.000 0.958 234 K CA -0.444 55.892 56.287 0.082 0.000 0.806 234 K CB 1.651 34.214 32.500 0.105 0.000 1.194 234 K HN 0.526 nan 8.250 nan 0.000 0.434 235 S N 1.442 117.176 115.700 0.057 0.000 2.646 235 S HA 0.921 5.408 4.470 0.028 0.000 0.273 235 S C 0.302 174.926 174.600 0.040 0.000 1.168 235 S CA -0.303 57.922 58.200 0.041 0.000 1.013 235 S CB 1.235 64.448 63.200 0.021 0.000 1.098 235 S HN 0.902 nan 8.310 nan 0.000 0.544 236 G N -1.060 107.744 108.800 0.008 0.000 2.579 236 G HA2 0.518 4.495 3.960 0.028 0.000 0.292 236 G HA3 0.518 4.495 3.960 0.028 0.000 0.292 236 G C -2.165 172.711 174.900 -0.039 0.000 1.484 236 G CA -0.688 44.408 45.100 -0.007 0.000 0.813 236 G HN 0.749 nan 8.290 nan 0.000 0.515 237 Q N -0.119 119.661 119.800 -0.034 0.000 2.418 237 Q HA 0.565 4.922 4.340 0.028 0.000 0.240 237 Q C -0.123 175.862 176.000 -0.024 0.000 0.859 237 Q CA -0.553 55.226 55.803 -0.041 0.000 0.916 237 Q CB 1.636 30.357 28.738 -0.027 0.000 1.448 237 Q HN 1.241 nan 8.270 nan 0.000 0.439 238 A N 2.415 125.212 122.820 -0.037 0.000 2.310 238 A HA 0.280 4.617 4.320 0.028 0.000 0.260 238 A C 0.525 178.130 177.584 0.036 0.000 1.112 238 A CA -0.150 51.894 52.037 0.012 0.000 0.804 238 A CB 0.253 19.270 19.000 0.028 0.000 1.081 238 A HN 0.801 nan 8.150 nan 0.000 0.499 239 I N -0.783 119.824 120.570 0.061 0.000 3.860 239 I HA 0.098 4.285 4.170 0.028 0.000 0.319 239 I C 0.847 176.974 176.117 0.017 0.000 1.279 239 I CA 1.116 62.442 61.300 0.044 0.000 1.220 239 I CB -0.367 37.677 38.000 0.073 0.000 1.027 239 I HN 0.663 nan 8.210 nan 0.000 0.428 240 T N -3.263 111.315 114.554 0.040 0.000 2.908 240 T HA 0.431 4.798 4.350 0.028 0.000 0.290 240 T C -0.209 174.620 174.700 0.214 0.000 1.034 240 T CA -0.474 61.620 62.100 -0.011 0.000 1.010 240 T CB 1.038 69.854 68.868 -0.086 0.000 1.068 240 T HN 0.078 nan 8.240 nan 0.000 0.481 241 Y N -0.313 120.003 120.300 0.027 0.000 3.305 241 Y HA -0.126 4.442 4.550 0.030 0.000 0.212 241 Y C 1.439 177.383 175.900 0.073 0.000 1.248 241 Y CA 0.502 58.644 58.100 0.069 0.000 1.359 241 Y CB -2.708 35.838 38.460 0.144 0.000 1.407 241 Y HN 1.489 nan 8.280 nan 0.000 0.572 242 A N -1.211 121.674 122.820 0.109 0.000 2.681 242 A HA -0.271 4.066 4.320 0.028 0.000 0.304 242 A C 0.949 178.580 177.584 0.079 0.000 1.516 242 A CA 1.148 53.233 52.037 0.079 0.000 0.837 242 A CB -1.540 17.507 19.000 0.079 0.000 0.998 242 A HN 0.718 nan 8.150 nan 0.000 0.466 243 S N -0.242 115.506 115.700 0.079 0.000 2.560 243 S HA 0.321 4.808 4.470 0.028 0.000 0.323 243 S C 0.412 174.978 174.600 -0.058 0.000 1.191 243 S CA 0.281 58.472 58.200 -0.015 0.000 1.231 243 S CB -0.051 63.082 63.200 -0.111 0.000 1.224 243 S HN 0.668 nan 8.310 nan 0.000 0.545 244 R N 3.283 123.753 120.500 -0.050 0.000 2.494 244 R HA 0.538 4.895 4.340 0.028 0.000 0.305 244 R C -0.958 175.294 176.300 -0.081 0.000 0.959 244 R CA -0.436 55.628 56.100 -0.060 0.000 0.864 244 R CB 0.553 30.830 30.300 -0.038 0.000 1.159 244 R HN 0.406 nan 8.270 nan 0.000 0.446 245 N N 1.569 120.220 118.700 -0.082 0.000 2.455 245 N HA 0.410 5.167 4.740 0.028 0.000 0.278 245 N C -1.835 173.679 175.510 0.006 0.000 1.291 245 N CA -0.714 52.313 53.050 -0.038 0.000 0.780 245 N CB 1.946 40.339 38.487 -0.157 0.000 1.520 245 N HN 0.521 nan 8.380 nan 0.000 0.486 246 D N 0.010 120.446 120.400 0.060 0.000 2.886 246 D HA 0.468 5.125 4.640 0.028 0.000 0.216 246 D C -1.557 174.781 176.300 0.064 0.000 1.256 246 D CA -0.380 53.648 54.000 0.047 0.000 0.844 246 D CB 1.712 42.517 40.800 0.008 0.000 1.669 246 D HN 0.267 nan 8.370 nan 0.000 0.513 247 V N 0.186 120.144 119.914 0.072 0.000 2.789 247 V HA 1.082 5.219 4.120 0.028 0.000 0.311 247 V C -0.990 175.082 176.094 -0.036 0.000 1.073 247 V CA -0.359 61.963 62.300 0.037 0.000 0.921 247 V CB 1.139 33.080 31.823 0.196 0.000 1.009 247 V HN 0.832 nan 8.190 nan 0.000 0.426 248 A N 3.423 126.136 122.820 -0.178 0.000 2.588 248 A HA 0.933 5.270 4.320 0.028 0.000 0.290 248 A C -1.795 175.495 177.584 -0.490 0.000 1.136 248 A CA -0.569 51.351 52.037 -0.195 0.000 0.681 248 A CB 1.742 20.697 19.000 -0.075 0.000 1.282 248 A HN 1.039 nan 8.150 nan 0.000 0.421 249 F N 0.748 120.646 119.950 -0.086 0.000 2.430 249 F HA 0.500 5.044 4.527 0.028 0.000 0.362 249 F C -0.074 175.493 175.800 -0.390 0.000 1.103 249 F CA -0.484 57.369 58.000 -0.246 0.000 1.045 249 F CB 2.036 40.965 39.000 -0.118 0.000 1.276 249 F HN 0.277 nan 8.300 nan 0.000 0.444 250 V N 4.090 123.783 119.914 -0.368 0.000 2.407 250 V HA 0.257 4.394 4.120 0.028 0.000 0.278 250 V C -0.801 174.941 176.094 -0.588 0.000 1.037 250 V CA -0.831 61.297 62.300 -0.287 0.000 0.900 250 V CB 0.991 32.741 31.823 -0.123 0.000 0.983 250 V HN 0.434 nan 8.190 nan 0.000 0.459 251 Y N 5.701 125.949 120.300 -0.086 0.000 2.402 251 Y HA 0.419 4.986 4.550 0.028 0.000 0.332 251 Y C -2.219 173.433 175.900 -0.414 0.000 0.960 251 Y CA -2.979 55.016 58.100 -0.174 0.000 1.228 251 Y CB 1.279 39.680 38.460 -0.097 0.000 1.120 251 Y HN 0.500 nan 8.280 nan 0.000 0.491 252 P HA -0.050 nan 4.420 nan 0.000 0.265 252 P C -0.472 176.500 177.300 -0.548 0.000 1.193 252 P CA -0.412 62.100 63.100 -0.980 0.000 0.765 252 P CB 0.621 32.026 31.700 -0.492 0.000 0.823 253 K N 3.521 123.594 120.400 -0.545 0.000 2.367 253 K HA 0.203 4.540 4.320 0.028 0.000 0.275 253 K C 0.948 177.511 176.600 -0.062 0.000 1.125 253 K CA 1.149 57.385 56.287 -0.086 0.000 1.133 253 K CB -1.597 30.989 32.500 0.143 0.000 0.875 253 K HN 0.726 nan 8.250 nan 0.000 0.467 254 G N 2.733 111.504 108.800 -0.049 0.000 2.141 254 G HA2 -0.234 3.743 3.960 0.028 0.000 0.195 254 G HA3 -0.234 3.743 3.960 0.028 0.000 0.195 254 G C -0.414 174.466 174.900 -0.034 0.000 1.012 254 G CA 0.171 45.255 45.100 -0.027 0.000 0.696 254 G HN 0.759 nan 8.290 nan 0.000 0.508 255 Q N -0.719 119.055 119.800 -0.044 0.000 2.418 255 Q HA 0.681 5.038 4.340 0.028 0.000 0.282 255 Q C 1.014 177.026 176.000 0.020 0.000 1.044 255 Q CA -0.031 55.758 55.803 -0.024 0.000 0.813 255 Q CB 1.248 29.955 28.738 -0.053 0.000 1.428 255 Q HN 0.372 nan 8.270 nan 0.000 0.402 256 S N 0.961 116.678 115.700 0.030 0.000 2.475 256 S HA 0.144 4.631 4.470 0.028 0.000 0.224 256 S C -0.124 174.553 174.600 0.128 0.000 1.042 256 S CA -0.010 58.221 58.200 0.052 0.000 0.935 256 S CB 0.144 63.350 63.200 0.010 0.000 0.801 256 S HN 0.557 nan 8.310 nan 0.000 0.509 257 E N 3.334 123.579 120.200 0.075 0.000 2.338 257 E HA 0.355 4.722 4.350 0.028 0.000 0.272 257 E C -2.455 174.156 176.600 0.017 0.000 1.029 257 E CA -2.006 54.429 56.400 0.058 0.000 0.872 257 E CB 0.492 30.197 29.700 0.008 0.000 1.015 257 E HN 0.259 nan 8.360 nan 0.000 0.417 258 P HA 0.316 nan 4.420 nan 0.000 0.283 258 P C -0.628 176.507 177.300 -0.276 0.000 1.271 258 P CA -0.549 62.325 63.100 -0.378 0.000 0.841 258 P CB 1.133 32.592 31.700 -0.401 0.000 1.122 259 I N 0.940 121.271 120.570 -0.398 0.000 2.331 259 I HA 0.173 4.360 4.170 0.028 0.000 0.292 259 I C 0.167 176.052 176.117 -0.385 0.000 0.998 259 I CA -0.845 60.191 61.300 -0.440 0.000 1.267 259 I CB 1.483 39.102 38.000 -0.634 0.000 1.386 259 I HN -0.001 nan 8.210 nan 0.000 0.476 260 V N 7.506 127.219 119.914 -0.334 0.000 2.408 260 V HA 0.235 4.372 4.120 0.028 0.000 0.267 260 V C -0.245 175.647 176.094 -0.337 0.000 1.047 260 V CA -0.436 61.625 62.300 -0.399 0.000 0.937 260 V CB 1.154 32.828 31.823 -0.249 0.000 0.999 260 V HN 0.379 nan 8.190 nan 0.000 0.472 261 L N 7.399 128.419 121.223 -0.338 0.000 2.343 261 L HA 0.677 5.034 4.340 0.028 0.000 0.278 261 L C -0.573 176.188 176.870 -0.182 0.000 0.996 261 L CA 0.005 54.710 54.840 -0.225 0.000 0.831 261 L CB 1.811 43.757 42.059 -0.189 0.000 1.232 261 L HN 0.392 nan 8.230 nan 0.000 0.413 262 V N 7.012 126.836 119.914 -0.151 0.000 2.409 262 V HA 0.513 4.650 4.120 0.028 0.000 0.291 262 V C -0.100 175.815 176.094 -0.298 0.000 1.020 262 V CA -0.317 61.853 62.300 -0.216 0.000 0.848 262 V CB 1.540 33.200 31.823 -0.273 0.000 0.990 262 V HN 0.616 nan 8.190 nan 0.000 0.430 263 I N 5.724 126.157 120.570 -0.227 0.000 2.411 263 I HA 0.471 4.658 4.170 0.028 0.000 0.284 263 I C -1.160 174.926 176.117 -0.051 0.000 1.012 263 I CA -0.239 60.951 61.300 -0.185 0.000 1.119 263 I CB 1.447 39.393 38.000 -0.091 0.000 1.261 263 I HN 0.350 nan 8.210 nan 0.000 0.448 264 F N 3.869 123.538 119.950 -0.470 0.000 2.436 264 F HA 0.642 5.188 4.527 0.031 0.000 0.340 264 F C 0.667 176.020 175.800 -0.746 0.000 1.113 264 F CA -1.196 56.397 58.000 -0.679 0.000 1.022 264 F CB 2.014 40.373 39.000 -1.069 0.000 1.128 264 F HN 0.361 nan 8.300 nan 0.000 0.466 265 T N 0.686 115.132 114.554 -0.179 0.000 2.883 265 T HA 0.828 5.195 4.350 0.028 0.000 0.296 265 T C -1.056 173.738 174.700 0.157 0.000 1.117 265 T CA -0.718 61.389 62.100 0.013 0.000 1.006 265 T CB 2.860 71.737 68.868 0.016 0.000 1.191 265 T HN 0.747 nan 8.240 nan 0.000 0.508 266 N N -0.576 118.289 118.700 0.275 0.000 3.322 266 N HA 0.360 5.117 4.740 0.028 0.000 0.233 266 N C -1.874 173.819 175.510 0.305 0.000 1.399 266 N CA -0.913 52.281 53.050 0.239 0.000 0.894 266 N CB 1.143 39.746 38.487 0.193 0.000 1.440 266 N HN 0.809 nan 8.380 nan 0.000 0.503 267 K N -0.713 119.853 120.400 0.277 0.000 2.303 267 K HA 0.423 4.760 4.320 0.028 0.000 0.233 267 K C -0.188 176.601 176.600 0.313 0.000 1.046 267 K CA -0.767 55.702 56.287 0.303 0.000 0.895 267 K CB 0.966 33.589 32.500 0.205 0.000 1.220 267 K HN 0.518 nan 8.250 nan 0.000 0.470 268 D N 0.305 120.874 120.400 0.282 0.000 2.249 268 D HA -0.032 4.625 4.640 0.028 0.000 0.205 268 D C -0.202 176.251 176.300 0.254 0.000 0.962 268 D CA 1.023 55.172 54.000 0.250 0.000 0.860 268 D CB 0.195 41.121 40.800 0.209 0.000 0.955 268 D HN 0.261 nan 8.370 nan 0.000 0.505 269 N N 0.955 119.745 118.700 0.150 0.000 2.421 269 N HA 0.057 4.814 4.740 0.028 0.000 0.285 269 N C 0.862 176.206 175.510 -0.277 0.000 1.027 269 N CA -0.258 52.786 53.050 -0.010 0.000 0.918 269 N CB 2.215 40.688 38.487 -0.024 0.000 1.152 269 N HN -0.128 nan 8.380 nan 0.000 0.485 270 K N 0.810 120.776 120.400 -0.724 0.000 2.074 270 K HA -0.136 4.201 4.320 0.028 0.000 0.209 270 K C 0.955 177.226 176.600 -0.550 0.000 1.048 270 K CA 1.562 57.073 56.287 -1.294 0.000 0.926 270 K CB 0.048 32.000 32.500 -0.912 0.000 0.713 270 K HN 0.600 nan 8.250 nan 0.000 0.444 271 S N 0.199 115.720 115.700 -0.298 0.000 2.671 271 S HA 0.055 4.542 4.470 0.028 0.000 0.220 271 S C -0.145 174.402 174.600 -0.090 0.000 0.951 271 S CA -0.453 57.654 58.200 -0.155 0.000 0.932 271 S CB 0.008 63.146 63.200 -0.103 0.000 0.777 271 S HN 0.133 nan 8.310 nan 0.000 0.508 272 D N 3.758 124.111 120.400 -0.079 0.000 2.425 272 D HA 0.158 4.815 4.640 0.028 0.000 0.247 272 D C 0.244 176.544 176.300 0.001 0.000 1.147 272 D CA 0.231 54.224 54.000 -0.012 0.000 0.879 272 D CB 0.875 41.696 40.800 0.035 0.000 1.179 272 D HN 0.615 nan 8.370 nan 0.000 0.456 273 K N 2.676 123.082 120.400 0.011 0.000 2.144 273 K HA 0.582 4.919 4.320 0.028 0.000 0.270 273 K C -2.575 174.042 176.600 0.028 0.000 1.005 273 K CA -1.390 54.904 56.287 0.012 0.000 0.932 273 K CB 1.597 34.102 32.500 0.009 0.000 1.021 273 K HN 0.119 nan 8.250 nan 0.000 0.462 274 P HA 0.214 nan 4.420 nan 0.000 0.286 274 P C -1.352 175.955 177.300 0.012 0.000 1.292 274 P CA -0.761 62.352 63.100 0.021 0.000 0.842 274 P CB 1.030 32.734 31.700 0.007 0.000 1.207 275 N N 0.264 118.959 118.700 -0.008 0.000 2.399 275 N HA 0.153 4.910 4.740 0.028 0.000 0.284 275 N C 0.024 175.476 175.510 -0.097 0.000 1.025 275 N CA -0.207 52.829 53.050 -0.023 0.000 0.885 275 N CB 0.822 39.325 38.487 0.027 0.000 1.339 275 N HN 0.099 nan 8.380 nan 0.000 0.487 276 D N 1.421 121.780 120.400 -0.068 0.000 2.269 276 D HA -0.064 4.593 4.640 0.028 0.000 0.208 276 D C 1.328 177.556 176.300 -0.120 0.000 0.963 276 D CA 0.755 54.706 54.000 -0.081 0.000 0.864 276 D CB 0.471 41.245 40.800 -0.044 0.000 0.936 276 D HN 0.408 nan 8.370 nan 0.000 0.505 277 K N 0.649 120.978 120.400 -0.119 0.000 2.209 277 K HA -0.089 4.248 4.320 0.028 0.000 0.204 277 K C 1.895 178.292 176.600 -0.338 0.000 1.048 277 K CA 0.183 56.400 56.287 -0.117 0.000 0.940 277 K CB -0.357 32.165 32.500 0.036 0.000 0.729 277 K HN 0.219 nan 8.250 nan 0.000 0.451 278 L N 0.646 121.472 121.223 -0.661 0.000 2.083 278 L HA -0.104 4.253 4.340 0.028 0.000 0.209 278 L C 1.810 178.468 176.870 -0.353 0.000 1.083 278 L CA 1.472 55.785 54.840 -0.878 0.000 0.752 278 L CB -0.239 41.335 42.059 -0.808 0.000 0.899 278 L HN 0.003 nan 8.230 nan 0.000 0.433 279 I N -1.246 119.189 120.570 -0.225 0.000 2.480 279 I HA -0.128 4.059 4.170 0.028 0.000 0.251 279 I C 2.659 178.718 176.117 -0.098 0.000 1.124 279 I CA 1.254 62.477 61.300 -0.128 0.000 1.444 279 I CB -0.629 37.317 38.000 -0.091 0.000 1.098 279 I HN 0.268 nan 8.210 nan 0.000 0.428 280 S N 0.358 116.001 115.700 -0.094 0.000 2.359 280 S HA -0.260 4.227 4.470 0.028 0.000 0.223 280 S C 2.052 176.621 174.600 -0.052 0.000 1.039 280 S CA 1.869 60.033 58.200 -0.060 0.000 1.042 280 S CB -0.219 62.953 63.200 -0.047 0.000 0.915 280 S HN 0.461 nan 8.310 nan 0.000 0.439 281 E N -0.455 119.711 120.200 -0.055 0.000 2.106 281 E HA -0.082 4.285 4.350 0.028 0.000 0.192 281 E C 2.182 178.757 176.600 -0.041 0.000 0.984 281 E CA 1.490 57.876 56.400 -0.023 0.000 0.806 281 E CB -0.251 29.476 29.700 0.044 0.000 0.750 281 E HN 0.532 nan 8.360 nan 0.000 0.458 282 T N 1.038 115.553 114.554 -0.065 0.000 2.720 282 T HA -0.202 4.165 4.350 0.028 0.000 0.268 282 T C 2.006 176.672 174.700 -0.057 0.000 1.037 282 T CA 1.287 63.345 62.100 -0.069 0.000 1.144 282 T CB -0.267 68.557 68.868 -0.073 0.000 0.864 282 T HN 0.245 nan 8.240 nan 0.000 0.444 283 A N 1.542 124.332 122.820 -0.051 0.000 1.908 283 A HA -0.172 4.165 4.320 0.028 0.000 0.218 283 A C 2.241 179.805 177.584 -0.032 0.000 1.181 283 A CA 2.062 54.077 52.037 -0.036 0.000 0.627 283 A CB -0.595 18.383 19.000 -0.037 0.000 0.818 283 A HN 0.480 nan 8.150 nan 0.000 0.445 284 K N -0.364 120.009 120.400 -0.045 0.000 2.063 284 K HA -0.127 4.210 4.320 0.028 0.000 0.208 284 K C 2.352 178.923 176.600 -0.048 0.000 1.048 284 K CA 1.594 57.850 56.287 -0.053 0.000 0.928 284 K CB -0.180 32.291 32.500 -0.048 0.000 0.713 284 K HN 0.459 nan 8.250 nan 0.000 0.442 285 S N 0.226 115.895 115.700 -0.053 0.000 2.343 285 S HA -0.126 4.361 4.470 0.028 0.000 0.219 285 S C 1.915 176.477 174.600 -0.063 0.000 1.033 285 S CA 1.429 59.587 58.200 -0.069 0.000 1.014 285 S CB -0.206 62.935 63.200 -0.098 0.000 0.915 285 S HN 0.124 nan 8.310 nan 0.000 0.435 286 V N 2.205 122.095 119.914 -0.039 0.000 2.469 286 V HA -0.167 3.970 4.120 0.028 0.000 0.251 286 V C 2.196 178.358 176.094 0.114 0.000 1.064 286 V CA 1.300 63.608 62.300 0.013 0.000 1.066 286 V CB -0.620 31.243 31.823 0.066 0.000 0.667 286 V HN 0.446 nan 8.190 nan 0.000 0.461 287 M N -0.587 119.080 119.600 0.111 0.000 2.476 287 M HA -0.054 4.443 4.480 0.028 0.000 0.262 287 M C 1.927 178.294 176.300 0.112 0.000 1.079 287 M CA 1.203 56.621 55.300 0.197 0.000 1.104 287 M CB -1.036 31.606 32.600 0.070 0.000 1.409 287 M HN 0.343 nan 8.290 nan 0.000 0.467 288 K N 0.072 120.469 120.400 -0.005 0.000 2.439 288 K HA -0.089 4.248 4.320 0.028 0.000 0.197 288 K C 1.377 177.917 176.600 -0.099 0.000 1.041 288 K CA 0.568 56.828 56.287 -0.045 0.000 0.970 288 K CB 0.129 32.591 32.500 -0.064 0.000 0.773 288 K HN 0.297 nan 8.250 nan 0.000 0.479 289 E N -0.175 119.891 120.200 -0.222 0.000 2.442 289 E HA 0.045 4.412 4.350 0.028 0.000 0.195 289 E C 0.148 176.408 176.600 -0.567 0.000 1.030 289 E CA 0.567 56.694 56.400 -0.455 0.000 0.869 289 E CB 0.197 29.441 29.700 -0.759 0.000 0.857 289 E HN 0.112 nan 8.360 nan 0.000 0.505 290 F N 0.000 119.949 119.950 -0.002 0.000 2.286 290 F HA 0.000 4.544 4.527 0.028 0.000 0.279 290 F CA 0.000 58.009 58.000 0.015 0.000 1.383 290 F CB 0.000 39.010 39.000 0.017 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574