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 1kgf_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 NPVRYEIELQ 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 0.000 176.551 176.600 -0.081 0.000 0.988 31 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 31 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 32 E N 3.430 123.584 120.200 -0.076 0.000 2.343 32 E HA 0.213 4.585 4.350 0.037 0.000 0.269 32 E C 0.269 176.770 176.600 -0.165 0.000 1.047 32 E CA -0.280 56.054 56.400 -0.110 0.000 0.874 32 E CB 0.798 30.462 29.700 -0.061 0.000 1.033 32 E HN 0.550 nan 8.360 nan 0.000 0.409 33 L N 3.547 124.569 121.223 -0.334 0.000 2.156 33 L HA -0.044 4.318 4.340 0.037 0.000 0.208 33 L C 1.573 178.250 176.870 -0.322 0.000 1.095 33 L CA 1.183 55.693 54.840 -0.549 0.000 0.770 33 L CB -0.997 40.287 42.059 -1.292 0.000 0.914 33 L HN 0.574 nan 8.230 nan 0.000 0.439 34 N N -0.026 118.605 118.700 -0.116 0.000 2.104 34 N HA -0.207 4.555 4.740 0.037 0.000 0.190 34 N C 1.444 177.001 175.510 0.078 0.000 1.024 34 N CA 1.459 54.602 53.050 0.153 0.000 0.853 34 N CB -0.130 38.467 38.487 0.183 0.000 1.008 34 N HN 0.303 nan 8.380 nan 0.000 0.424 35 D N 0.622 121.034 120.400 0.020 0.000 2.178 35 D HA -0.030 4.632 4.640 0.037 0.000 0.201 35 D C 2.058 178.379 176.300 0.036 0.000 0.980 35 D CA 0.366 54.376 54.000 0.017 0.000 0.842 35 D CB -0.100 40.696 40.800 -0.006 0.000 0.948 35 D HN 0.216 nan 8.370 nan 0.000 0.472 36 L N 0.274 121.517 121.223 0.033 0.000 2.156 36 L HA -0.064 4.298 4.340 0.037 0.000 0.208 36 L C 2.199 179.178 176.870 0.182 0.000 1.095 36 L CA 0.837 55.746 54.840 0.116 0.000 0.770 36 L CB -0.166 41.924 42.059 0.051 0.000 0.914 36 L HN 0.045 nan 8.230 nan 0.000 0.439 37 E N 0.085 120.363 120.200 0.130 0.000 2.106 37 E HA -0.256 4.117 4.350 0.037 0.000 0.192 37 E C 2.111 178.767 176.600 0.094 0.000 0.984 37 E CA 0.970 57.451 56.400 0.135 0.000 0.806 37 E CB 0.034 29.836 29.700 0.169 0.000 0.750 37 E HN 0.307 nan 8.360 nan 0.000 0.458 38 K N 1.878 122.322 120.400 0.073 0.000 2.103 38 K HA -0.185 4.157 4.320 0.037 0.000 0.204 38 K C 2.060 178.663 176.600 0.006 0.000 1.052 38 K CA 1.274 57.581 56.287 0.033 0.000 0.945 38 K CB -0.025 32.490 32.500 0.025 0.000 0.722 38 K HN -0.088 nan 8.250 nan 0.000 0.443 39 K N -0.540 119.857 120.400 -0.004 0.000 2.148 39 K HA -0.150 4.192 4.320 0.037 0.000 0.204 39 K C 1.032 177.477 176.600 -0.259 0.000 1.050 39 K CA 1.347 57.549 56.287 -0.141 0.000 0.942 39 K CB -0.035 32.352 32.500 -0.188 0.000 0.724 39 K HN 0.193 nan 8.250 nan 0.000 0.446 40 Y N -0.148 120.145 120.300 -0.011 0.000 2.444 40 Y HA 0.167 4.739 4.550 0.037 0.000 0.249 40 Y C 0.034 175.926 175.900 -0.014 0.000 1.134 40 Y CA -0.108 57.987 58.100 -0.009 0.000 1.261 40 Y CB 0.461 38.918 38.460 -0.004 0.000 1.143 40 Y HN 0.169 nan 8.280 nan 0.000 0.523 41 N N 0.525 119.284 118.700 0.099 0.000 2.727 41 N HA -0.165 4.597 4.740 0.037 0.000 0.251 41 N C -0.980 174.528 175.510 -0.003 0.000 1.040 41 N CA 0.670 53.736 53.050 0.026 0.000 0.712 41 N CB -0.964 37.538 38.487 0.024 0.000 0.912 41 N HN 0.415 nan 8.380 nan 0.000 0.545 42 A N 0.707 123.514 122.820 -0.022 0.000 2.564 42 A HA 0.737 5.079 4.320 0.037 0.000 0.288 42 A C -1.206 176.289 177.584 -0.147 0.000 1.164 42 A CA -0.702 51.297 52.037 -0.064 0.000 0.712 42 A CB 1.203 20.245 19.000 0.070 0.000 1.303 42 A HN 0.413 nan 8.150 nan 0.000 0.418 43 H N 0.068 119.263 119.070 0.208 0.000 2.481 43 H HA 0.566 5.144 4.556 0.036 0.000 0.333 43 H C -1.092 174.430 175.328 0.323 0.000 1.066 43 H CA -0.073 56.138 56.048 0.271 0.000 1.209 43 H CB 1.327 31.252 29.762 0.272 0.000 1.445 43 H HN 0.453 nan 8.280 nan 0.000 0.488 44 I N 1.509 122.343 120.570 0.440 0.000 2.474 44 I HA 0.410 4.603 4.170 0.037 0.000 0.294 44 I C 0.422 176.758 176.117 0.364 0.000 1.005 44 I CA -0.698 60.785 61.300 0.305 0.000 1.113 44 I CB 2.328 40.496 38.000 0.279 0.000 1.289 44 I HN 0.594 nan 8.210 nan 0.000 0.436 45 G N 5.160 113.983 108.800 0.039 0.000 2.683 45 G HA2 0.661 4.643 3.960 0.037 0.000 0.299 45 G HA3 0.661 4.643 3.960 0.037 0.000 0.299 45 G C -1.394 173.477 174.900 -0.048 0.000 1.432 45 G CA -0.323 44.808 45.100 0.052 0.000 0.978 45 G HN 0.333 nan 8.290 nan 0.000 0.513 46 V N 2.126 122.098 119.914 0.097 0.000 2.789 46 V HA 0.662 4.804 4.120 0.037 0.000 0.311 46 V C -1.452 174.716 176.094 0.123 0.000 1.073 46 V CA -0.895 61.431 62.300 0.044 0.000 0.921 46 V CB 2.018 33.882 31.823 0.068 0.000 1.009 46 V HN 0.777 nan 8.190 nan 0.000 0.426 47 Y N 2.846 123.103 120.300 -0.072 0.000 2.362 47 Y HA 0.762 5.334 4.550 0.037 0.000 0.326 47 Y C -0.519 175.357 175.900 -0.040 0.000 1.083 47 Y CA -0.437 57.643 58.100 -0.033 0.000 1.073 47 Y CB 1.678 40.109 38.460 -0.050 0.000 1.211 47 Y HN 0.867 nan 8.280 nan 0.000 0.433 48 A N 5.966 128.437 122.820 -0.581 0.000 2.374 48 A HA 0.772 5.114 4.320 0.037 0.000 0.305 48 A C -2.445 174.826 177.584 -0.521 0.000 1.053 48 A CA -0.640 51.166 52.037 -0.386 0.000 0.726 48 A CB 1.451 20.449 19.000 -0.003 0.000 1.229 48 A HN 0.903 nan 8.150 nan 0.000 0.431 49 L N 1.806 122.775 121.223 -0.423 0.000 2.406 49 L HA 0.598 4.960 4.340 0.037 0.000 0.272 49 L C -1.146 175.568 176.870 -0.260 0.000 0.980 49 L CA -0.257 54.424 54.840 -0.265 0.000 0.831 49 L CB 1.895 43.876 42.059 -0.129 0.000 1.253 49 L HN 0.618 nan 8.230 nan 0.000 0.406 50 D N 2.691 122.960 120.400 -0.218 0.000 2.352 50 D HA 0.107 4.769 4.640 0.037 0.000 0.245 50 D C 1.241 177.478 176.300 -0.104 0.000 1.224 50 D CA 0.499 54.346 54.000 -0.254 0.000 0.879 50 D CB 1.471 42.201 40.800 -0.116 0.000 1.057 50 D HN 0.768 nan 8.370 nan 0.000 0.491 51 T N 1.137 115.629 114.554 -0.104 0.000 3.051 51 T HA -0.146 4.226 4.350 0.037 0.000 0.269 51 T C 1.574 176.258 174.700 -0.026 0.000 1.127 51 T CA 0.882 62.957 62.100 -0.041 0.000 1.107 51 T CB 0.112 68.963 68.868 -0.027 0.000 0.898 51 T HN 0.373 nan 8.240 nan 0.000 0.517 52 K N 1.326 121.704 120.400 -0.036 0.000 2.021 52 K HA -0.033 4.309 4.320 0.037 0.000 0.205 52 K C 2.599 179.200 176.600 0.002 0.000 1.047 52 K CA 1.383 57.660 56.287 -0.016 0.000 0.943 52 K CB -0.092 32.396 32.500 -0.020 0.000 0.725 52 K HN 0.506 nan 8.250 nan 0.000 0.439 53 S N -1.449 114.258 115.700 0.012 0.000 2.470 53 S HA 0.156 4.648 4.470 0.037 0.000 0.222 53 S C 1.358 175.979 174.600 0.034 0.000 1.024 53 S CA 0.512 58.730 58.200 0.030 0.000 0.931 53 S CB 0.536 63.767 63.200 0.052 0.000 0.791 53 S HN 0.533 nan 8.310 nan 0.000 0.513 54 G N 1.577 110.396 108.800 0.033 0.000 2.143 54 G HA2 -0.291 3.691 3.960 0.037 0.000 0.249 54 G HA3 -0.291 3.691 3.960 0.037 0.000 0.249 54 G C -0.070 174.866 174.900 0.060 0.000 0.981 54 G CA 0.334 45.458 45.100 0.041 0.000 0.665 54 G HN 0.757 nan 8.290 nan 0.000 0.528 55 K N 0.829 121.282 120.400 0.089 0.000 2.350 55 K HA 0.432 4.774 4.320 0.037 0.000 0.279 55 K C 0.099 176.785 176.600 0.143 0.000 1.027 55 K CA 0.060 56.416 56.287 0.114 0.000 0.969 55 K CB 0.298 32.893 32.500 0.157 0.000 0.954 55 K HN 0.439 nan 8.250 nan 0.000 0.474 56 E N 1.940 122.180 120.200 0.068 0.000 2.256 56 E HA 0.386 4.758 4.350 0.037 0.000 0.267 56 E C -1.073 175.512 176.600 -0.025 0.000 0.892 56 E CA -1.039 55.360 56.400 -0.001 0.000 0.775 56 E CB 2.376 32.072 29.700 -0.007 0.000 1.207 56 E HN 0.241 nan 8.360 nan 0.000 0.420 60 F N 2.962 122.953 119.950 0.069 0.000 2.839 60 F HA 0.301 4.850 4.527 0.036 0.000 0.344 60 F C -0.549 175.312 175.800 0.102 0.000 1.242 60 F CA -0.540 57.499 58.000 0.066 0.000 1.091 60 F CB 1.038 40.063 39.000 0.042 0.000 1.374 60 F HN 0.637 nan 8.300 nan 0.000 0.553 61 N N 2.524 121.098 118.700 -0.210 0.000 2.721 61 N HA -0.230 4.533 4.740 0.037 0.000 0.249 61 N C 1.088 176.671 175.510 0.122 0.000 1.072 61 N CA 1.303 54.309 53.050 -0.073 0.000 0.710 61 N CB -1.072 37.396 38.487 -0.031 0.000 0.993 61 N HN 0.652 nan 8.380 nan 0.000 0.547 62 S N -2.052 113.717 115.700 0.115 0.000 2.607 62 S HA 0.020 4.512 4.470 0.037 0.000 0.224 62 S C 0.747 175.413 174.600 0.110 0.000 0.969 62 S CA 0.343 58.630 58.200 0.146 0.000 0.927 62 S CB 0.509 63.829 63.200 0.200 0.000 0.772 62 S HN 0.147 nan 8.310 nan 0.000 0.533 63 D N 0.772 121.226 120.400 0.090 0.000 2.469 63 D HA 0.224 4.886 4.640 0.037 0.000 0.215 63 D C -0.068 176.271 176.300 0.066 0.000 1.154 63 D CA 0.006 54.045 54.000 0.066 0.000 0.832 63 D CB 0.448 41.268 40.800 0.033 0.000 1.008 63 D HN 0.478 nan 8.370 nan 0.000 0.506 64 K N 1.119 121.579 120.400 0.101 0.000 2.172 64 K HA 0.310 4.653 4.320 0.037 0.000 0.276 64 K C 0.021 176.655 176.600 0.057 0.000 1.013 64 K CA -0.519 55.778 56.287 0.017 0.000 0.913 64 K CB 1.352 33.833 32.500 -0.032 0.000 1.055 64 K HN -0.232 nan 8.250 nan 0.000 0.461 65 R N 2.859 123.304 120.500 -0.093 0.000 2.441 65 R HA 0.317 4.680 4.340 0.037 0.000 0.284 65 R C -0.861 175.252 176.300 -0.312 0.000 1.070 65 R CA -0.125 55.943 56.100 -0.054 0.000 1.047 65 R CB 0.545 30.816 30.300 -0.050 0.000 1.016 65 R HN 0.422 nan 8.270 nan 0.000 0.477 66 F N -0.191 119.664 119.950 -0.158 0.000 2.626 66 F HA 0.428 4.976 4.527 0.035 0.000 0.311 66 F C -0.073 175.323 175.800 -0.673 0.000 1.088 66 F CA -1.017 56.730 58.000 -0.423 0.000 0.949 66 F CB 1.633 40.382 39.000 -0.418 0.000 1.322 66 F HN 0.479 nan 8.300 nan 0.000 0.461 67 A N 0.987 123.344 122.820 -0.772 0.000 2.409 67 A HA 0.310 4.652 4.320 0.037 0.000 0.267 67 A C -0.055 177.061 177.584 -0.780 0.000 1.127 67 A CA -0.264 51.316 52.037 -0.762 0.000 0.795 67 A CB -0.357 18.192 19.000 -0.751 0.000 1.061 67 A HN 0.823 nan 8.150 nan 0.000 0.502 68 Y N 1.729 121.673 120.300 -0.594 0.000 2.519 68 Y HA 0.390 4.962 4.550 0.037 0.000 0.287 68 Y C 1.259 176.934 175.900 -0.376 0.000 1.128 68 Y CA -0.081 57.572 58.100 -0.745 0.000 1.282 68 Y CB -1.380 36.680 38.460 -0.668 0.000 1.027 68 Y HN 1.233 nan 8.280 nan 0.000 0.551 69 A N 0.721 123.479 122.820 -0.103 0.000 5.578 69 A HA -0.386 3.956 4.320 0.037 0.000 0.312 69 A C 1.886 179.567 177.584 0.162 0.000 1.861 69 A CA 2.417 54.458 52.037 0.007 0.000 0.719 69 A CB -2.064 16.889 19.000 -0.078 0.000 1.323 69 A HN 0.559 nan 8.150 nan 0.000 0.387 70 S N 0.325 116.079 115.700 0.091 0.000 2.547 70 S HA 0.010 4.502 4.470 0.037 0.000 0.235 70 S C 1.812 176.489 174.600 0.129 0.000 0.980 70 S CA 1.823 60.089 58.200 0.110 0.000 0.941 70 S CB -0.786 62.463 63.200 0.082 0.000 0.763 70 S HN 1.517 nan 8.310 nan 0.000 0.532 71 T N -0.063 114.578 114.554 0.144 0.000 3.072 71 T HA -0.041 4.332 4.350 0.037 0.000 0.266 71 T C 1.791 176.670 174.700 0.298 0.000 1.127 71 T CA 1.080 63.299 62.100 0.199 0.000 1.107 71 T CB -0.411 68.577 68.868 0.199 0.000 0.910 71 T HN 0.440 nan 8.240 nan 0.000 0.513 72 S N 1.300 117.140 115.700 0.232 0.000 2.489 72 S HA 0.060 4.552 4.470 0.037 0.000 0.228 72 S C 1.891 176.534 174.600 0.073 0.000 0.995 72 S CA -0.029 58.240 58.200 0.116 0.000 0.934 72 S CB -0.384 62.753 63.200 -0.105 0.000 0.771 72 S HN 0.520 nan 8.310 nan 0.000 0.522 73 K N 1.671 122.131 120.400 0.100 0.000 2.113 73 K HA -0.050 4.292 4.320 0.037 0.000 0.208 73 K C 2.452 179.085 176.600 0.055 0.000 1.047 73 K CA 1.345 57.677 56.287 0.074 0.000 0.928 73 K CB -0.584 31.965 32.500 0.082 0.000 0.716 73 K HN 0.544 nan 8.250 nan 0.000 0.446 74 A N 1.570 124.433 122.820 0.071 0.000 1.930 74 A HA -0.115 4.228 4.320 0.037 0.000 0.217 74 A C 2.102 179.695 177.584 0.014 0.000 1.175 74 A CA 1.083 53.156 52.037 0.059 0.000 0.627 74 A CB -0.449 18.611 19.000 0.101 0.000 0.815 74 A HN 0.157 nan 8.150 nan 0.000 0.443 75 I N 0.155 120.702 120.570 -0.038 0.000 2.315 75 I HA -0.229 3.963 4.170 0.037 0.000 0.248 75 I C 1.876 177.953 176.117 -0.068 0.000 1.117 75 I CA 1.100 62.330 61.300 -0.118 0.000 1.404 75 I CB -0.465 37.370 38.000 -0.274 0.000 1.071 75 I HN 0.353 nan 8.210 nan 0.000 0.419 76 N N 0.524 119.203 118.700 -0.035 0.000 2.216 76 N HA -0.094 4.668 4.740 0.037 0.000 0.183 76 N C 1.980 177.496 175.510 0.009 0.000 1.017 76 N CA 1.171 54.213 53.050 -0.014 0.000 0.861 76 N CB -0.318 38.170 38.487 0.002 0.000 0.986 76 N HN 0.185 nan 8.380 nan 0.000 0.428 77 S N 1.179 116.891 115.700 0.021 0.000 2.368 77 S HA -0.065 4.427 4.470 0.037 0.000 0.225 77 S C 2.140 176.765 174.600 0.042 0.000 1.030 77 S CA 1.121 59.345 58.200 0.039 0.000 0.999 77 S CB -0.275 62.947 63.200 0.037 0.000 0.844 77 S HN 0.494 nan 8.310 nan 0.000 0.459 78 A N 1.568 124.402 122.820 0.023 0.000 1.877 78 A HA -0.030 4.313 4.320 0.037 0.000 0.216 78 A C 2.079 179.670 177.584 0.012 0.000 1.186 78 A CA 1.199 53.246 52.037 0.017 0.000 0.620 78 A CB -0.738 18.261 19.000 -0.001 0.000 0.822 78 A HN 0.474 nan 8.150 nan 0.000 0.443 79 I N -0.880 119.689 120.570 -0.003 0.000 2.286 79 I HA -0.238 3.954 4.170 0.037 0.000 0.248 79 I C 2.442 178.565 176.117 0.011 0.000 1.115 79 I CA 1.232 62.529 61.300 -0.005 0.000 1.392 79 I CB -0.212 37.777 38.000 -0.019 0.000 1.065 79 I HN 0.396 nan 8.210 nan 0.000 0.418 80 L N 0.651 121.887 121.223 0.022 0.000 2.072 80 L HA -0.120 4.242 4.340 0.037 0.000 0.205 80 L C 2.223 179.115 176.870 0.037 0.000 1.079 80 L CA 1.681 56.539 54.840 0.030 0.000 0.752 80 L CB -0.365 41.717 42.059 0.038 0.000 0.906 80 L HN 0.109 nan 8.230 nan 0.000 0.436 81 L N -0.593 120.663 121.223 0.055 0.000 2.349 81 L HA -0.193 4.170 4.340 0.037 0.000 0.220 81 L C 2.267 179.166 176.870 0.048 0.000 1.130 81 L CA 0.947 55.830 54.840 0.071 0.000 0.791 81 L CB -0.589 41.537 42.059 0.111 0.000 0.918 81 L HN 0.404 nan 8.230 nan 0.000 0.444 82 E N 0.102 120.320 120.200 0.030 0.000 2.216 82 E HA -0.185 4.187 4.350 0.037 0.000 0.192 82 E C 1.518 178.127 176.600 0.017 0.000 0.988 82 E CA 0.824 57.235 56.400 0.019 0.000 0.834 82 E CB 0.157 29.862 29.700 0.009 0.000 0.772 82 E HN 0.662 nan 8.360 nan 0.000 0.479 83 Q N -0.397 119.413 119.800 0.017 0.000 2.179 83 Q HA 0.236 4.599 4.340 0.037 0.000 0.213 83 Q C 0.215 176.222 176.000 0.010 0.000 0.833 83 Q CA -0.081 55.729 55.803 0.012 0.000 0.990 83 Q CB 1.045 29.790 28.738 0.010 0.000 1.132 83 Q HN -0.081 nan 8.270 nan 0.000 0.493 88 Y N 2.275 122.541 120.300 -0.056 0.000 2.102 88 Y HA -0.315 4.258 4.550 0.037 0.000 0.280 88 Y C 1.955 177.793 175.900 -0.104 0.000 1.178 88 Y CA 2.730 60.771 58.100 -0.098 0.000 1.146 88 Y CB -0.067 38.341 38.460 -0.086 0.000 0.968 88 Y HN 0.483 nan 8.280 nan 0.000 0.504 89 N N 0.245 118.942 118.700 -0.006 0.000 2.443 89 N HA -0.166 4.596 4.740 0.037 0.000 0.184 89 N C 0.837 176.270 175.510 -0.128 0.000 1.037 89 N CA 1.442 54.452 53.050 -0.066 0.000 0.896 89 N CB -0.450 38.048 38.487 0.017 0.000 0.959 89 N HN 0.418 nan 8.380 nan 0.000 0.442 90 K N 0.184 120.506 120.400 -0.129 0.000 2.437 90 K HA 0.315 4.657 4.320 0.037 0.000 0.205 90 K C 1.110 177.619 176.600 -0.153 0.000 1.026 90 K CA -0.191 56.029 56.287 -0.111 0.000 1.153 90 K CB 0.371 32.835 32.500 -0.061 0.000 0.863 90 K HN 0.078 nan 8.250 nan 0.000 0.502 91 L N 0.988 122.052 121.223 -0.264 0.000 2.610 91 L HA -0.059 4.303 4.340 0.037 0.000 0.232 91 L C 1.593 178.340 176.870 -0.205 0.000 1.149 91 L CA 0.713 55.394 54.840 -0.266 0.000 0.872 91 L CB -0.450 41.338 42.059 -0.453 0.000 0.992 91 L HN 0.391 nan 8.230 nan 0.000 0.447 92 N N 0.260 118.852 118.700 -0.180 0.000 2.457 92 N HA -0.149 4.614 4.740 0.037 0.000 0.180 92 N C 1.006 176.473 175.510 -0.071 0.000 1.050 92 N CA -0.064 52.914 53.050 -0.120 0.000 0.906 92 N CB 0.056 38.478 38.487 -0.108 0.000 0.968 92 N HN 0.196 nan 8.380 nan 0.000 0.445 93 K N 1.414 121.773 120.400 -0.068 0.000 2.485 93 K HA -0.018 4.324 4.320 0.037 0.000 0.277 93 K C -0.784 175.799 176.600 -0.028 0.000 0.990 93 K CA 0.130 56.393 56.287 -0.039 0.000 0.994 93 K CB 0.579 33.057 32.500 -0.037 0.000 0.906 93 K HN 0.083 nan 8.250 nan 0.000 0.488 94 K N 2.372 122.767 120.400 -0.007 0.000 2.156 94 K HA 0.387 4.729 4.320 0.037 0.000 0.250 94 K C -1.018 175.595 176.600 0.022 0.000 0.955 94 K CA -1.040 55.252 56.287 0.009 0.000 0.855 94 K CB 1.995 34.511 32.500 0.028 0.000 1.101 94 K HN 0.513 nan 8.250 nan 0.000 0.434 95 V N -1.106 118.822 119.914 0.024 0.000 2.789 95 V HA 0.416 4.558 4.120 0.037 0.000 0.311 95 V C -0.860 175.270 176.094 0.060 0.000 1.073 95 V CA -1.027 61.298 62.300 0.040 0.000 0.921 95 V CB 1.492 33.324 31.823 0.014 0.000 1.009 95 V HN 0.804 nan 8.190 nan 0.000 0.426 96 H N 3.997 123.075 119.070 0.013 0.000 2.548 96 H HA 0.677 5.256 4.556 0.039 0.000 0.331 96 H C -0.716 174.625 175.328 0.023 0.000 1.093 96 H CA -0.604 55.458 56.048 0.024 0.000 1.367 96 H CB 1.124 30.897 29.762 0.018 0.000 1.455 96 H HN 0.677 nan 8.280 nan 0.000 0.519 97 I N 5.247 125.433 120.570 -0.640 0.000 2.406 97 I HA 0.178 4.371 4.170 0.037 0.000 0.290 97 I C -0.259 175.649 176.117 -0.348 0.000 0.999 97 I CA -0.807 60.300 61.300 -0.322 0.000 1.124 97 I CB 0.884 38.789 38.000 -0.158 0.000 1.289 97 I HN 0.753 nan 8.210 nan 0.000 0.441 98 N N 5.498 124.130 118.700 -0.112 0.000 2.545 98 N HA 0.321 5.083 4.740 0.037 0.000 0.289 98 N C 0.527 176.033 175.510 -0.007 0.000 1.279 98 N CA -0.719 52.319 53.050 -0.020 0.000 0.824 98 N CB 1.058 39.602 38.487 0.095 0.000 1.395 98 N HN 0.148 nan 8.380 nan 0.000 0.526 99 K N -0.276 120.131 120.400 0.010 0.000 2.107 99 K HA -0.165 4.178 4.320 0.037 0.000 0.211 99 K C 0.234 176.837 176.600 0.005 0.000 1.049 99 K CA 1.654 57.946 56.287 0.008 0.000 0.927 99 K CB -0.506 32.003 32.500 0.015 0.000 0.714 99 K HN 0.599 nan 8.250 nan 0.000 0.452 100 D N 0.626 121.030 120.400 0.006 0.000 2.350 100 D HA -0.108 4.554 4.640 0.037 0.000 0.216 100 D C 1.156 177.448 176.300 -0.013 0.000 0.968 100 D CA 0.702 54.701 54.000 -0.002 0.000 0.894 100 D CB 0.015 40.815 40.800 -0.001 0.000 0.909 100 D HN 0.262 nan 8.370 nan 0.000 0.520 101 D N 0.130 120.521 120.400 -0.014 0.000 2.271 101 D HA -0.020 4.643 4.640 0.037 0.000 0.206 101 D C 0.900 177.191 176.300 -0.015 0.000 0.967 101 D CA 0.045 54.031 54.000 -0.023 0.000 0.867 101 D CB 0.782 41.566 40.800 -0.026 0.000 0.960 101 D HN 0.146 nan 8.370 nan 0.000 0.509 102 I N 2.926 123.492 120.570 -0.007 0.000 2.587 102 I HA -0.004 4.189 4.170 0.037 0.000 0.284 102 I C 0.857 176.982 176.117 0.013 0.000 1.134 102 I CA -0.006 61.294 61.300 0.000 0.000 1.410 102 I CB 0.070 38.071 38.000 0.002 0.000 1.392 102 I HN -0.239 nan 8.210 nan 0.000 0.545 103 V N 3.601 123.530 119.914 0.024 0.000 3.166 103 V HA 0.905 5.047 4.120 0.037 0.000 0.317 103 V C 0.413 176.541 176.094 0.056 0.000 1.136 103 V CA -1.280 61.047 62.300 0.045 0.000 1.035 103 V CB 1.275 33.135 31.823 0.061 0.000 1.110 103 V HN 0.793 nan 8.190 nan 0.000 0.450 104 A N 0.123 122.991 122.820 0.080 0.000 2.520 104 A HA 0.416 4.758 4.320 0.037 0.000 0.235 104 A C 0.031 177.714 177.584 0.165 0.000 1.065 104 A CA 0.408 52.511 52.037 0.110 0.000 0.764 104 A CB -0.968 18.100 19.000 0.115 0.000 1.002 104 A HN 1.947 nan 8.150 nan 0.000 0.502 105 Y N 0.750 121.066 120.300 0.027 0.000 2.994 105 Y HA -0.206 4.356 4.550 0.020 0.000 0.168 105 Y C 0.180 176.102 175.900 0.036 0.000 1.648 105 Y CA 0.877 58.995 58.100 0.030 0.000 0.924 105 Y CB -1.598 36.878 38.460 0.027 0.000 1.415 105 Y HN 0.630 nan 8.280 nan 0.000 0.391 106 S N 3.799 119.322 115.700 -0.294 0.000 2.112 106 S HA 0.229 4.722 4.470 0.037 0.000 0.151 106 S C -1.212 173.226 174.600 -0.270 0.000 1.723 106 S CA -0.272 57.793 58.200 -0.226 0.000 1.263 106 S CB 1.267 64.413 63.200 -0.089 0.000 1.194 106 S HN 0.416 nan 8.310 nan 0.000 0.419 107 P HA -0.074 nan 4.420 nan 0.000 0.218 107 P C 0.994 178.169 177.300 -0.208 0.000 1.148 107 P CA 0.911 63.828 63.100 -0.305 0.000 0.822 107 P CB 0.139 31.636 31.700 -0.339 0.000 0.784 108 I N -1.027 119.419 120.570 -0.206 0.000 2.556 108 I HA -0.028 4.164 4.170 0.037 0.000 0.251 108 I C 2.468 178.587 176.117 0.004 0.000 1.105 108 I CA 0.460 61.675 61.300 -0.143 0.000 1.436 108 I CB -1.433 36.441 38.000 -0.209 0.000 1.139 108 I HN -0.086 nan 8.210 nan 0.000 0.438 109 L N 1.646 122.833 121.223 -0.059 0.000 2.353 109 L HA -0.165 4.197 4.340 0.037 0.000 0.220 109 L C 2.495 179.400 176.870 0.059 0.000 1.133 109 L CA 1.466 56.292 54.840 -0.023 0.000 0.798 109 L CB -0.899 41.108 42.059 -0.087 0.000 0.922 109 L HN 0.496 nan 8.230 nan 0.000 0.445 110 E N -0.326 119.884 120.200 0.017 0.000 2.150 110 E HA -0.234 4.138 4.350 0.037 0.000 0.193 110 E C 1.578 178.195 176.600 0.029 0.000 0.985 110 E CA 0.741 57.148 56.400 0.011 0.000 0.814 110 E CB -0.119 29.569 29.700 -0.020 0.000 0.752 110 E HN 0.107 nan 8.360 nan 0.000 0.466 111 K N 0.133 120.561 120.400 0.047 0.000 2.515 111 K HA -0.053 4.290 4.320 0.037 0.000 0.196 111 K C 0.380 176.909 176.600 -0.118 0.000 1.038 111 K CA 0.748 57.014 56.287 -0.036 0.000 0.967 111 K CB -0.205 32.245 32.500 -0.084 0.000 0.780 111 K HN 0.339 nan 8.250 nan 0.000 0.483 112 Y N -0.729 119.527 120.300 -0.074 0.000 2.555 112 Y HA 0.164 4.735 4.550 0.034 0.000 0.259 112 Y C 0.057 175.894 175.900 -0.105 0.000 1.179 112 Y CA -0.725 57.325 58.100 -0.084 0.000 1.230 112 Y CB 0.403 38.809 38.460 -0.091 0.000 1.146 112 Y HN -0.348 nan 8.280 nan 0.000 0.526 113 V N 1.007 120.936 119.914 0.025 0.000 2.493 113 V HA 0.167 4.310 4.120 0.037 0.000 0.292 113 V C 1.281 177.359 176.094 -0.026 0.000 1.016 113 V CA 1.336 63.627 62.300 -0.014 0.000 1.097 113 V CB 0.085 31.905 31.823 -0.005 0.000 0.947 113 V HN 0.725 nan 8.190 nan 0.000 0.479 114 G N 4.094 112.861 108.800 -0.054 0.000 2.159 114 G HA2 -0.231 3.751 3.960 0.037 0.000 0.256 114 G HA3 -0.231 3.751 3.960 0.037 0.000 0.256 114 G C 0.166 175.099 174.900 0.055 0.000 0.977 114 G CA 0.534 45.659 45.100 0.042 0.000 0.652 114 G HN 0.625 nan 8.290 nan 0.000 0.531 115 K N -0.306 120.047 120.400 -0.079 0.000 2.312 115 K HA 0.615 4.957 4.320 0.037 0.000 0.236 115 K C -0.997 175.596 176.600 -0.012 0.000 1.079 115 K CA -0.983 55.310 56.287 0.009 0.000 0.900 115 K CB 1.200 33.704 32.500 0.005 0.000 1.297 115 K HN 0.074 nan 8.250 nan 0.000 0.498 116 D N 0.869 121.342 120.400 0.122 0.000 2.342 116 D HA 0.434 5.097 4.640 0.037 0.000 0.243 116 D C -0.922 175.478 176.300 0.167 0.000 1.019 116 D CA -0.362 53.713 54.000 0.125 0.000 0.864 116 D CB 2.288 43.172 40.800 0.139 0.000 1.315 116 D HN 0.297 nan 8.370 nan 0.000 0.468 117 I N 0.464 121.072 120.570 0.064 0.000 2.769 117 I HA 0.221 4.413 4.170 0.037 0.000 0.298 117 I C 0.025 176.123 176.117 -0.031 0.000 1.128 117 I CA -0.471 60.825 61.300 -0.007 0.000 1.031 117 I CB 2.163 39.948 38.000 -0.359 0.000 1.235 117 I HN 0.369 nan 8.210 nan 0.000 0.423 118 T N 3.865 118.403 114.554 -0.026 0.000 2.868 118 T HA 0.287 4.660 4.350 0.037 0.000 0.292 118 T C 1.307 175.975 174.700 -0.054 0.000 1.028 118 T CA -0.632 61.445 62.100 -0.038 0.000 1.059 118 T CB 1.113 69.956 68.868 -0.041 0.000 0.991 118 T HN 0.584 nan 8.240 nan 0.000 0.531 119 L N 0.436 121.629 121.223 -0.050 0.000 2.131 119 L HA -0.052 4.310 4.340 0.037 0.000 0.210 119 L C 2.945 179.808 176.870 -0.012 0.000 1.092 119 L CA 1.454 56.275 54.840 -0.033 0.000 0.759 119 L CB -0.591 41.447 42.059 -0.035 0.000 0.903 119 L HN 0.835 nan 8.230 nan 0.000 0.435 120 K N 0.658 121.025 120.400 -0.055 0.000 2.026 120 K HA -0.192 4.150 4.320 0.037 0.000 0.208 120 K C 2.150 178.817 176.600 0.111 0.000 1.048 120 K CA 1.475 57.742 56.287 -0.032 0.000 0.929 120 K CB -0.101 32.284 32.500 -0.192 0.000 0.713 120 K HN 0.253 nan 8.250 nan 0.000 0.439 121 A N 1.119 123.959 122.820 0.032 0.000 1.969 121 A HA -0.082 4.260 4.320 0.037 0.000 0.218 121 A C 2.085 179.657 177.584 -0.020 0.000 1.169 121 A CA 1.027 53.076 52.037 0.021 0.000 0.635 121 A CB -0.471 18.511 19.000 -0.030 0.000 0.810 121 A HN 0.323 nan 8.150 nan 0.000 0.445 122 L N -0.731 120.467 121.223 -0.041 0.000 1.994 122 L HA -0.192 4.171 4.340 0.037 0.000 0.208 122 L C 2.472 179.358 176.870 0.026 0.000 1.071 122 L CA 1.550 56.362 54.840 -0.045 0.000 0.745 122 L CB -0.467 41.568 42.059 -0.039 0.000 0.892 122 L HN 0.366 nan 8.230 nan 0.000 0.431 123 I N -0.402 120.220 120.570 0.087 0.000 2.264 123 I HA -0.296 3.896 4.170 0.037 0.000 0.248 123 I C 2.423 178.588 176.117 0.080 0.000 1.111 123 I CA 1.340 62.706 61.300 0.109 0.000 1.382 123 I CB -0.288 37.838 38.000 0.209 0.000 1.060 123 I HN 0.285 nan 8.210 nan 0.000 0.418 124 E N 0.827 121.105 120.200 0.130 0.000 2.077 124 E HA -0.222 4.151 4.350 0.037 0.000 0.193 124 E C 2.380 179.064 176.600 0.141 0.000 0.989 124 E CA 1.312 57.779 56.400 0.111 0.000 0.800 124 E CB -0.244 29.561 29.700 0.175 0.000 0.746 124 E HN 0.541 nan 8.360 nan 0.000 0.452 125 A N 0.939 123.829 122.820 0.116 0.000 1.902 125 A HA -0.205 4.137 4.320 0.037 0.000 0.217 125 A C 2.273 179.937 177.584 0.134 0.000 1.181 125 A CA 1.798 53.913 52.037 0.130 0.000 0.623 125 A CB -0.608 18.382 19.000 -0.017 0.000 0.818 125 A HN 0.223 nan 8.150 nan 0.000 0.443 126 S N -1.182 114.565 115.700 0.079 0.000 2.355 126 S HA -0.137 4.355 4.470 0.037 0.000 0.222 126 S C 2.092 176.738 174.600 0.076 0.000 1.031 126 S CA 1.804 60.049 58.200 0.075 0.000 0.993 126 S CB -0.342 62.892 63.200 0.056 0.000 0.859 126 S HN 0.397 nan 8.310 nan 0.000 0.453 127 M N 0.772 120.401 119.600 0.049 0.000 2.193 127 M HA 0.042 4.544 4.480 0.037 0.000 0.265 127 M C 2.241 178.540 176.300 -0.003 0.000 1.071 127 M CA 1.417 56.727 55.300 0.016 0.000 1.140 127 M CB -2.048 30.530 32.600 -0.037 0.000 1.369 127 M HN 0.300 nan 8.290 nan 0.000 0.423 128 T N -1.025 113.526 114.554 -0.005 0.000 2.976 128 T HA -0.028 4.344 4.350 0.037 0.000 0.257 128 T C 1.228 175.773 174.700 -0.258 0.000 1.051 128 T CA 0.976 62.989 62.100 -0.144 0.000 1.141 128 T CB -0.126 68.637 68.868 -0.176 0.000 0.881 128 T HN 0.282 nan 8.240 nan 0.000 0.461 129 Y N 0.715 121.032 120.300 0.029 0.000 2.467 129 Y HA 0.451 5.022 4.550 0.034 0.000 0.250 129 Y C 1.295 177.238 175.900 0.072 0.000 1.155 129 Y CA -0.589 57.535 58.100 0.041 0.000 1.249 129 Y CB 0.303 38.764 38.460 0.001 0.000 1.146 129 Y HN -0.002 nan 8.280 nan 0.000 0.524 130 S N 1.749 117.554 115.700 0.175 0.000 3.631 130 S HA -0.223 4.269 4.470 0.037 0.000 0.366 130 S C -0.207 174.496 174.600 0.173 0.000 0.993 130 S CA 0.471 58.772 58.200 0.168 0.000 1.167 130 S CB -1.241 62.071 63.200 0.187 0.000 0.909 130 S HN 0.560 nan 8.310 nan 0.000 0.478 131 D N 0.878 121.343 120.400 0.110 0.000 2.339 131 D HA 0.145 4.807 4.640 0.037 0.000 0.256 131 D C 1.340 177.670 176.300 0.051 0.000 1.214 131 D CA -0.317 53.699 54.000 0.026 0.000 0.877 131 D CB 0.400 41.191 40.800 -0.014 0.000 1.111 131 D HN 0.383 nan 8.370 nan 0.000 0.478 132 N N 2.252 120.989 118.700 0.061 0.000 2.142 132 N HA -0.118 4.644 4.740 0.037 0.000 0.186 132 N C 1.501 177.051 175.510 0.066 0.000 1.023 132 N CA 1.073 54.176 53.050 0.088 0.000 0.852 132 N CB -0.082 38.477 38.487 0.120 0.000 0.998 132 N HN 0.449 nan 8.380 nan 0.000 0.424 133 T N 1.112 115.683 114.554 0.028 0.000 2.821 133 T HA -0.016 4.357 4.350 0.037 0.000 0.267 133 T C 1.992 176.697 174.700 0.008 0.000 1.046 133 T CA 1.180 63.289 62.100 0.015 0.000 1.139 133 T CB -0.240 68.619 68.868 -0.015 0.000 0.871 133 T HN 0.317 nan 8.240 nan 0.000 0.454 134 A N 1.917 124.733 122.820 -0.007 0.000 1.933 134 A HA -0.149 4.193 4.320 0.037 0.000 0.218 134 A C 2.161 179.763 177.584 0.029 0.000 1.175 134 A CA 1.973 54.002 52.037 -0.013 0.000 0.628 134 A CB -0.786 18.201 19.000 -0.021 0.000 0.814 134 A HN 0.510 nan 8.150 nan 0.000 0.444 135 N N 0.090 118.824 118.700 0.057 0.000 2.216 135 N HA -0.125 4.637 4.740 0.037 0.000 0.183 135 N C 1.455 177.033 175.510 0.113 0.000 1.017 135 N CA 1.608 54.706 53.050 0.079 0.000 0.861 135 N CB -0.269 38.272 38.487 0.090 0.000 0.986 135 N HN 0.408 nan 8.380 nan 0.000 0.428 136 N N 0.440 119.226 118.700 0.143 0.000 2.142 136 N HA -0.085 4.677 4.740 0.037 0.000 0.186 136 N C 1.377 176.994 175.510 0.179 0.000 1.023 136 N CA 0.681 53.875 53.050 0.240 0.000 0.852 136 N CB -0.158 38.448 38.487 0.199 0.000 0.998 136 N HN 0.179 nan 8.380 nan 0.000 0.424 137 K N 1.140 121.592 120.400 0.088 0.000 2.057 137 K HA 0.031 4.373 4.320 0.037 0.000 0.207 137 K C 2.076 178.713 176.600 0.062 0.000 1.049 137 K CA 0.494 56.813 56.287 0.054 0.000 0.931 137 K CB -0.438 32.067 32.500 0.008 0.000 0.714 137 K HN 0.240 nan 8.250 nan 0.000 0.440 138 I N 0.691 121.297 120.570 0.061 0.000 2.163 138 I HA -0.297 3.895 4.170 0.037 0.000 0.243 138 I C 2.215 178.372 176.117 0.067 0.000 1.085 138 I CA 1.144 62.477 61.300 0.054 0.000 1.347 138 I CB -0.237 37.793 38.000 0.049 0.000 1.044 138 I HN 0.059 nan 8.210 nan 0.000 0.408 139 I N 0.400 121.026 120.570 0.093 0.000 2.286 139 I HA -0.278 3.914 4.170 0.037 0.000 0.248 139 I C 2.450 178.646 176.117 0.132 0.000 1.115 139 I CA 1.125 62.481 61.300 0.093 0.000 1.392 139 I CB -0.388 37.658 38.000 0.078 0.000 1.065 139 I HN 0.168 nan 8.210 nan 0.000 0.418 140 K N 0.567 121.065 120.400 0.163 0.000 2.057 140 K HA -0.126 4.217 4.320 0.037 0.000 0.206 140 K C 1.944 178.591 176.600 0.079 0.000 1.050 140 K CA 1.107 57.474 56.287 0.132 0.000 0.935 140 K CB -0.341 32.217 32.500 0.096 0.000 0.715 140 K HN 0.308 nan 8.250 nan 0.000 0.439 141 E N 0.848 121.085 120.200 0.062 0.000 2.110 141 E HA -0.098 4.274 4.350 0.037 0.000 0.193 141 E C 2.121 178.743 176.600 0.038 0.000 0.988 141 E CA 0.758 57.183 56.400 0.042 0.000 0.804 141 E CB -0.190 29.529 29.700 0.032 0.000 0.745 141 E HN 0.352 nan 8.360 nan 0.000 0.458 142 I N -0.564 120.031 120.570 0.041 0.000 2.546 142 I HA -0.102 4.090 4.170 0.037 0.000 0.255 142 I C 1.649 177.787 176.117 0.035 0.000 1.163 142 I CA 1.057 62.376 61.300 0.031 0.000 1.457 142 I CB 0.027 38.042 38.000 0.025 0.000 1.092 142 I HN 0.228 nan 8.210 nan 0.000 0.434 143 G N 0.120 108.950 108.800 0.050 0.000 2.273 143 G HA2 0.110 4.093 3.960 0.037 0.000 0.162 143 G HA3 0.110 4.093 3.960 0.037 0.000 0.162 143 G C 0.480 175.424 174.900 0.073 0.000 1.006 143 G CA -0.422 44.709 45.100 0.052 0.000 0.704 143 G HN 0.887 nan 8.290 nan 0.000 0.487 144 G N -0.885 107.972 108.800 0.094 0.000 2.497 144 G HA2 0.144 4.126 3.960 0.037 0.000 0.686 144 G HA3 0.144 4.126 3.960 0.037 0.000 0.686 144 G C 0.691 175.620 174.900 0.050 0.000 1.288 144 G CA -0.206 44.977 45.100 0.138 0.000 0.899 144 G HN 0.729 nan 8.290 nan 0.000 0.608 145 I N -0.282 120.288 120.570 -0.001 0.000 2.335 145 I HA -0.169 4.024 4.170 0.037 0.000 0.251 145 I C 2.787 178.889 176.117 -0.026 0.000 1.129 145 I CA 1.866 63.106 61.300 -0.100 0.000 1.402 145 I CB -0.351 37.534 38.000 -0.193 0.000 1.069 145 I HN 0.516 nan 8.210 nan 0.000 0.424 146 K N 1.274 121.683 120.400 0.014 0.000 2.155 146 K HA -0.086 4.257 4.320 0.037 0.000 0.203 146 K C 2.024 178.632 176.600 0.013 0.000 1.052 146 K CA 1.153 57.452 56.287 0.019 0.000 0.948 146 K CB -0.016 32.504 32.500 0.032 0.000 0.728 146 K HN 0.097 nan 8.250 nan 0.000 0.448 147 K N -0.205 120.205 120.400 0.016 0.000 2.155 147 K HA -0.018 4.325 4.320 0.037 0.000 0.203 147 K C 1.845 178.444 176.600 -0.000 0.000 1.052 147 K CA 0.818 57.112 56.287 0.011 0.000 0.948 147 K CB 0.050 32.560 32.500 0.018 0.000 0.728 147 K HN -0.030 nan 8.250 nan 0.000 0.448 148 V N 1.728 121.637 119.914 -0.009 0.000 2.270 148 V HA -0.257 3.885 4.120 0.037 0.000 0.245 148 V C 2.432 178.514 176.094 -0.020 0.000 1.043 148 V CA 1.785 64.072 62.300 -0.023 0.000 1.014 148 V CB -0.373 31.425 31.823 -0.041 0.000 0.645 148 V HN 0.331 nan 8.190 nan 0.000 0.447 149 K N -0.177 120.216 120.400 -0.011 0.000 2.063 149 K HA -0.280 4.062 4.320 0.037 0.000 0.208 149 K C 2.287 178.886 176.600 -0.001 0.000 1.048 149 K CA 2.014 58.300 56.287 -0.001 0.000 0.928 149 K CB -0.200 32.305 32.500 0.009 0.000 0.713 149 K HN 0.523 nan 8.250 nan 0.000 0.442 150 Q N 0.240 120.041 119.800 0.000 0.000 2.050 150 Q HA -0.243 4.119 4.340 0.037 0.000 0.202 150 Q C 2.171 178.169 176.000 -0.005 0.000 0.980 150 Q CA 1.715 57.519 55.803 0.001 0.000 0.840 150 Q CB -0.081 28.659 28.738 0.004 0.000 0.898 150 Q HN 0.149 nan 8.270 nan 0.000 0.424 151 R N 0.419 120.913 120.500 -0.009 0.000 2.091 151 R HA -0.116 4.246 4.340 0.037 0.000 0.238 151 R C 2.168 178.454 176.300 -0.023 0.000 1.136 151 R CA 1.548 57.638 56.100 -0.015 0.000 0.959 151 R CB -0.683 29.605 30.300 -0.019 0.000 0.856 151 R HN 0.371 nan 8.270 nan 0.000 0.437 152 L N 0.430 121.637 121.223 -0.028 0.000 2.042 152 L HA -0.232 4.130 4.340 0.037 0.000 0.210 152 L C 2.349 179.208 176.870 -0.020 0.000 1.076 152 L CA 1.394 56.214 54.840 -0.033 0.000 0.749 152 L CB -0.553 41.487 42.059 -0.032 0.000 0.893 152 L HN 0.120 nan 8.230 nan 0.000 0.432 153 K N 0.547 120.941 120.400 -0.009 0.000 2.032 153 K HA -0.191 4.151 4.320 0.037 0.000 0.209 153 K C 1.935 178.531 176.600 -0.006 0.000 1.048 153 K CA 1.555 57.840 56.287 -0.004 0.000 0.927 153 K CB -0.442 32.059 32.500 0.001 0.000 0.712 153 K HN 0.447 nan 8.250 nan 0.000 0.441 154 E N 0.645 120.841 120.200 -0.007 0.000 2.160 154 E HA -0.129 4.244 4.350 0.037 0.000 0.195 154 E C 1.908 178.501 176.600 -0.011 0.000 0.991 154 E CA 0.707 57.103 56.400 -0.007 0.000 0.810 154 E CB -0.118 29.578 29.700 -0.007 0.000 0.742 154 E HN 0.198 nan 8.360 nan 0.000 0.466 155 L N -0.419 120.794 121.223 -0.017 0.000 2.610 155 L HA 0.066 4.428 4.340 0.037 0.000 0.232 155 L C 1.298 178.157 176.870 -0.019 0.000 1.149 155 L CA 0.431 55.258 54.840 -0.021 0.000 0.872 155 L CB -0.054 41.984 42.059 -0.034 0.000 0.992 155 L HN 0.342 nan 8.230 nan 0.000 0.447 156 G N 0.096 108.888 108.800 -0.014 0.000 2.132 156 G HA2 -0.262 3.720 3.960 0.037 0.000 0.234 156 G HA3 -0.262 3.720 3.960 0.037 0.000 0.234 156 G C -0.056 174.836 174.900 -0.012 0.000 0.989 156 G CA 0.141 45.234 45.100 -0.011 0.000 0.676 156 G HN 0.360 nan 8.290 nan 0.000 0.522 157 D N 0.283 120.674 120.400 -0.015 0.000 2.428 157 D HA 0.461 5.123 4.640 0.037 0.000 0.221 157 D C 1.306 177.610 176.300 0.007 0.000 1.123 157 D CA -0.586 53.408 54.000 -0.010 0.000 0.869 157 D CB 0.598 41.382 40.800 -0.027 0.000 1.032 157 D HN 0.064 nan 8.370 nan 0.000 0.506 158 K N 2.568 122.976 120.400 0.014 0.000 2.367 158 K HA 0.088 4.431 4.320 0.037 0.000 0.194 158 K C 1.410 178.032 176.600 0.037 0.000 1.027 158 K CA 0.169 56.469 56.287 0.021 0.000 1.075 158 K CB 0.690 33.199 32.500 0.015 0.000 0.845 158 K HN 0.287 nan 8.250 nan 0.000 0.529 159 V N 0.702 120.646 119.914 0.051 0.000 2.436 159 V HA -0.034 4.108 4.120 0.037 0.000 0.240 159 V C 0.846 177.014 176.094 0.123 0.000 1.040 159 V CA 0.848 63.195 62.300 0.078 0.000 1.052 159 V CB -0.458 31.416 31.823 0.085 0.000 0.707 159 V HN 0.112 nan 8.190 nan 0.000 0.469 160 T N 2.968 117.615 114.554 0.155 0.000 2.831 160 T HA 0.025 4.397 4.350 0.037 0.000 0.291 160 T C 0.224 175.040 174.700 0.193 0.000 0.981 160 T CA 0.707 62.947 62.100 0.233 0.000 1.174 160 T CB -0.282 68.695 68.868 0.182 0.000 0.929 160 T HN 0.397 nan 8.240 nan 0.000 0.532 161 N N 4.534 123.390 118.700 0.260 0.000 2.804 161 N HA 0.325 5.087 4.740 0.037 0.000 0.251 161 N C -2.958 172.671 175.510 0.198 0.000 1.250 161 N CA -2.098 51.056 53.050 0.172 0.000 0.820 161 N CB 0.883 39.435 38.487 0.109 0.000 1.156 161 N HN 0.191 nan 8.380 nan 0.000 0.512 162 P HA 0.091 nan 4.420 nan 0.000 0.276 162 P C 0.048 177.389 177.300 0.068 0.000 1.253 162 P CA -0.151 63.049 63.100 0.167 0.000 0.766 162 P CB 1.645 33.391 31.700 0.076 0.000 0.845 163 V N 3.627 123.573 119.914 0.052 0.000 3.103 163 V HA 0.197 4.339 4.120 0.037 0.000 0.229 163 V C 0.920 177.032 176.094 0.031 0.000 1.304 163 V CA 0.797 63.118 62.300 0.034 0.000 1.298 163 V CB -0.011 31.837 31.823 0.040 0.000 1.093 163 V HN 0.380 nan 8.190 nan 0.000 0.489 164 R N -1.260 119.266 120.500 0.043 0.000 2.787 164 R HA 0.580 4.942 4.340 0.037 0.000 0.271 164 R C -1.291 175.046 176.300 0.062 0.000 0.993 164 R CA -0.498 55.660 56.100 0.097 0.000 0.993 164 R CB 1.441 31.815 30.300 0.124 0.000 1.155 164 R HN 0.175 nan 8.270 nan 0.000 0.486 165 Y N 0.451 120.801 120.300 0.083 0.000 2.436 165 Y HA 0.122 4.693 4.550 0.035 0.000 0.336 165 Y C 0.868 176.818 175.900 0.083 0.000 1.318 165 Y CA -0.371 57.778 58.100 0.082 0.000 1.493 165 Y CB 0.685 39.185 38.460 0.067 0.000 1.547 165 Y HN 0.291 nan 8.280 nan 0.000 0.549 166 E N 1.620 121.980 120.200 0.266 0.000 2.373 166 E HA 0.075 4.448 4.350 0.037 0.000 0.267 166 E C 0.361 177.056 176.600 0.159 0.000 1.032 166 E CA 0.172 56.675 56.400 0.171 0.000 0.889 166 E CB 0.858 30.647 29.700 0.149 0.000 0.984 166 E HN 0.622 nan 8.360 nan 0.000 0.425 167 I N -1.159 119.485 120.570 0.124 0.000 3.891 167 I HA 0.136 4.328 4.170 0.037 0.000 0.331 167 I C 1.003 177.159 176.117 0.064 0.000 1.406 167 I CA -0.133 61.208 61.300 0.070 0.000 1.139 167 I CB 0.054 38.066 38.000 0.019 0.000 1.056 167 I HN 0.260 nan 8.210 nan 0.000 0.399 168 E N 1.818 122.121 120.200 0.172 0.000 2.204 168 E HA -0.150 4.222 4.350 0.037 0.000 0.194 168 E C 2.093 178.817 176.600 0.206 0.000 0.989 168 E CA 1.435 58.003 56.400 0.280 0.000 0.824 168 E CB -0.131 29.715 29.700 0.244 0.000 0.756 168 E HN 0.725 nan 8.360 nan 0.000 0.477 169 L N -0.230 121.065 121.223 0.120 0.000 2.353 169 L HA -0.127 4.235 4.340 0.037 0.000 0.220 169 L C 1.635 178.507 176.870 0.003 0.000 1.133 169 L CA 1.390 56.266 54.840 0.061 0.000 0.798 169 L CB -0.298 41.801 42.059 0.067 0.000 0.922 169 L HN -0.060 nan 8.230 nan 0.000 0.445 170 Q N -0.632 119.140 119.800 -0.047 0.000 2.432 170 Q HA 0.025 4.387 4.340 0.037 0.000 0.205 170 Q C -0.039 175.891 176.000 -0.117 0.000 0.945 170 Q CA 0.535 56.260 55.803 -0.129 0.000 0.924 170 Q CB -0.296 28.308 28.738 -0.224 0.000 1.016 170 Q HN 0.578 nan 8.270 nan 0.000 0.503 171 Y N 1.035 121.372 120.300 0.061 0.000 2.636 171 Y HA 0.097 4.664 4.550 0.029 0.000 0.341 171 Y C -0.182 175.778 175.900 0.101 0.000 1.169 171 Y CA -1.228 56.919 58.100 0.077 0.000 1.498 171 Y CB -0.464 38.024 38.460 0.047 0.000 1.362 171 Y HN 0.014 nan 8.280 nan 0.000 0.494 172 Y N 2.101 122.480 120.300 0.132 0.000 2.299 172 Y HA 0.510 5.080 4.550 0.034 0.000 0.326 172 Y C -0.135 175.815 175.900 0.083 0.000 1.164 172 Y CA -0.864 57.265 58.100 0.048 0.000 1.234 172 Y CB 1.260 39.719 38.460 -0.002 0.000 1.219 172 Y HN 0.362 nan 8.280 nan 0.000 0.497 173 S N 6.491 121.774 115.700 -0.695 0.000 2.557 173 S HA 0.456 4.948 4.470 0.037 0.000 0.291 173 S C -2.378 171.516 174.600 -1.178 0.000 1.116 173 S CA -1.692 56.059 58.200 -0.749 0.000 0.992 173 S CB 1.740 64.758 63.200 -0.304 0.000 1.028 173 S HN 0.557 nan 8.310 nan 0.000 0.484 174 P HA 0.045 nan 4.420 nan 0.000 0.228 174 P C 0.600 177.645 177.300 -0.425 0.000 1.151 174 P CA 0.659 63.277 63.100 -0.804 0.000 0.770 174 P CB 0.191 31.466 31.700 -0.708 0.000 0.786 175 K N -1.120 119.058 120.400 -0.370 0.000 2.404 175 K HA 0.209 4.551 4.320 0.037 0.000 0.194 175 K C 0.640 177.137 176.600 -0.172 0.000 1.023 175 K CA 0.284 56.440 56.287 -0.218 0.000 1.094 175 K CB 0.129 32.529 32.500 -0.167 0.000 0.841 175 K HN 0.031 nan 8.250 nan 0.000 0.523 176 S N -0.041 115.540 115.700 -0.200 0.000 2.542 176 S HA 0.371 4.863 4.470 0.037 0.000 0.293 176 S C 0.160 174.712 174.600 -0.079 0.000 1.089 176 S CA -0.639 57.489 58.200 -0.120 0.000 0.961 176 S CB 1.441 64.578 63.200 -0.106 0.000 1.062 176 S HN -0.019 nan 8.310 nan 0.000 0.483 177 K N 1.635 122.009 120.400 -0.043 0.000 2.404 177 K HA 0.191 4.533 4.320 0.037 0.000 0.194 177 K C -0.087 176.507 176.600 -0.009 0.000 1.023 177 K CA 0.173 56.449 56.287 -0.018 0.000 1.094 177 K CB 0.203 32.697 32.500 -0.009 0.000 0.841 177 K HN 0.406 nan 8.250 nan 0.000 0.523 178 K N 2.195 122.587 120.400 -0.014 0.000 2.412 178 K HA -0.025 4.317 4.320 0.037 0.000 0.284 178 K C -0.600 175.962 176.600 -0.063 0.000 1.046 178 K CA 0.305 56.585 56.287 -0.012 0.000 0.999 178 K CB 0.500 33.001 32.500 0.002 0.000 0.941 178 K HN 0.184 nan 8.250 nan 0.000 0.474 179 D N 0.827 121.174 120.400 -0.089 0.000 2.835 179 D HA -0.132 4.530 4.640 0.037 0.000 0.230 179 D C -0.078 175.720 176.300 -0.837 0.000 1.130 179 D CA 1.352 55.138 54.000 -0.356 0.000 0.738 179 D CB -1.472 39.161 40.800 -0.278 0.000 1.090 179 D HN 0.766 nan 8.370 nan 0.000 0.433 180 T N -3.698 110.655 114.554 -0.335 0.000 2.930 180 T HA 0.743 5.115 4.350 0.037 0.000 0.290 180 T C -0.092 174.677 174.700 0.116 0.000 1.052 180 T CA -0.524 61.432 62.100 -0.242 0.000 1.017 180 T CB 3.266 72.086 68.868 -0.079 0.000 1.137 180 T HN 0.066 nan 8.240 nan 0.000 0.511 181 S N -0.322 115.495 115.700 0.194 0.000 2.752 181 S HA 0.808 5.300 4.470 0.037 0.000 0.284 181 S C -1.001 173.808 174.600 0.348 0.000 1.189 181 S CA -0.427 57.984 58.200 0.350 0.000 0.835 181 S CB 1.340 64.900 63.200 0.601 0.000 1.192 181 S HN 1.343 nan 8.310 nan 0.000 0.506 182 T N 0.149 114.919 114.554 0.361 0.000 2.918 182 T HA 0.605 4.978 4.350 0.037 0.000 0.286 182 T C -2.414 172.466 174.700 0.299 0.000 1.026 182 T CA -1.836 60.470 62.100 0.343 0.000 1.031 182 T CB 1.231 70.208 68.868 0.181 0.000 1.046 182 T HN 0.280 nan 8.240 nan 0.000 0.479 183 P HA -0.078 nan 4.420 nan 0.000 0.216 183 P C 1.565 178.803 177.300 -0.104 0.000 1.150 183 P CA 1.478 64.492 63.100 -0.144 0.000 0.843 183 P CB -0.143 31.488 31.700 -0.115 0.000 0.787 184 A N -0.085 122.643 122.820 -0.153 0.000 1.855 184 A HA -0.052 4.290 4.320 0.037 0.000 0.215 184 A C 2.340 179.666 177.584 -0.430 0.000 1.191 184 A CA 1.999 53.691 52.037 -0.575 0.000 0.613 184 A CB -1.608 17.193 19.000 -0.333 0.000 0.829 184 A HN 0.180 nan 8.150 nan 0.000 0.442 185 A N -1.354 121.392 122.820 -0.123 0.000 1.877 185 A HA -0.077 4.265 4.320 0.037 0.000 0.216 185 A C 2.076 179.675 177.584 0.024 0.000 1.186 185 A CA 1.661 53.679 52.037 -0.032 0.000 0.620 185 A CB -0.773 18.264 19.000 0.062 0.000 0.822 185 A HN 0.552 nan 8.150 nan 0.000 0.443 186 F N 0.830 120.751 119.950 -0.047 0.000 2.134 186 F HA -0.032 4.518 4.527 0.037 0.000 0.299 186 F C 2.425 178.177 175.800 -0.080 0.000 1.097 186 F CA 1.512 59.502 58.000 -0.017 0.000 1.264 186 F CB -0.517 38.539 39.000 0.094 0.000 1.001 186 F HN 0.240 nan 8.300 nan 0.000 0.479 187 G N -0.463 108.369 108.800 0.053 0.000 2.408 187 G HA2 -0.230 3.752 3.960 0.037 0.000 0.217 187 G HA3 -0.230 3.752 3.960 0.037 0.000 0.217 187 G C 1.692 176.596 174.900 0.005 0.000 1.150 187 G CA 0.623 45.754 45.100 0.052 0.000 0.776 187 G HN 0.295 nan 8.290 nan 0.000 0.542 188 K N -0.146 120.179 120.400 -0.125 0.000 2.211 188 K HA 0.000 4.343 4.320 0.037 0.000 0.203 188 K C 2.648 179.220 176.600 -0.047 0.000 1.050 188 K CA 1.302 57.553 56.287 -0.059 0.000 0.945 188 K CB -0.106 32.328 32.500 -0.110 0.000 0.732 188 K HN 0.173 nan 8.250 nan 0.000 0.451 189 T N 1.623 116.116 114.554 -0.101 0.000 2.812 189 T HA -0.011 4.361 4.350 0.037 0.000 0.264 189 T C 1.763 176.395 174.700 -0.112 0.000 1.042 189 T CA 0.735 62.757 62.100 -0.130 0.000 1.140 189 T CB -0.064 68.671 68.868 -0.222 0.000 0.870 189 T HN 0.095 nan 8.240 nan 0.000 0.445 190 L N 1.385 122.531 121.223 -0.129 0.000 2.083 190 L HA -0.138 4.224 4.340 0.037 0.000 0.209 190 L C 2.581 179.545 176.870 0.158 0.000 1.083 190 L CA 1.184 56.024 54.840 -0.001 0.000 0.752 190 L CB -0.465 41.573 42.059 -0.034 0.000 0.899 190 L HN 0.294 nan 8.230 nan 0.000 0.433 191 N N 0.323 119.094 118.700 0.117 0.000 2.106 191 N HA -0.191 4.572 4.740 0.037 0.000 0.188 191 N C 1.753 177.301 175.510 0.065 0.000 1.029 191 N CA 1.495 54.626 53.050 0.136 0.000 0.848 191 N CB 0.074 38.627 38.487 0.110 0.000 1.007 191 N HN 0.154 nan 8.380 nan 0.000 0.423 192 K N -0.089 120.327 120.400 0.027 0.000 2.057 192 K HA -0.047 4.296 4.320 0.037 0.000 0.206 192 K C 2.074 178.671 176.600 -0.006 0.000 1.050 192 K CA 0.928 57.218 56.287 0.004 0.000 0.935 192 K CB -0.210 32.284 32.500 -0.010 0.000 0.715 192 K HN 0.231 nan 8.250 nan 0.000 0.439 193 L N 0.400 121.616 121.223 -0.011 0.000 2.027 193 L HA -0.144 4.218 4.340 0.037 0.000 0.206 193 L C 2.212 179.069 176.870 -0.021 0.000 1.074 193 L CA 1.273 56.102 54.840 -0.019 0.000 0.745 193 L CB -0.084 41.955 42.059 -0.032 0.000 0.898 193 L HN 0.156 nan 8.230 nan 0.000 0.433 194 I N -1.794 118.766 120.570 -0.017 0.000 3.039 194 I HA 0.019 4.211 4.170 0.037 0.000 0.270 194 I C 2.422 178.435 176.117 -0.172 0.000 1.150 194 I CA 0.694 61.931 61.300 -0.105 0.000 1.448 194 I CB -0.107 37.791 38.000 -0.169 0.000 1.197 194 I HN 0.035 nan 8.210 nan 0.000 0.450 195 A N -0.248 122.502 122.820 -0.117 0.000 1.943 195 A HA 0.037 4.380 4.320 0.037 0.000 0.213 195 A C 1.610 179.166 177.584 -0.047 0.000 1.181 195 A CA 1.015 52.988 52.037 -0.106 0.000 0.653 195 A CB -0.250 18.744 19.000 -0.011 0.000 0.833 195 A HN 0.400 nan 8.150 nan 0.000 0.451 196 N N -0.437 118.251 118.700 -0.019 0.000 2.497 196 N HA 0.252 5.014 4.740 0.037 0.000 0.284 196 N C 0.408 175.910 175.510 -0.013 0.000 1.459 196 N CA 0.144 53.187 53.050 -0.011 0.000 0.899 196 N CB 0.577 39.067 38.487 0.004 0.000 1.316 196 N HN 0.402 nan 8.380 nan 0.000 0.500 197 G N 0.439 109.226 108.800 -0.023 0.000 2.695 197 G HA2 0.159 4.141 3.960 0.037 0.000 0.213 197 G HA3 0.159 4.141 3.960 0.037 0.000 0.213 197 G C 0.628 175.518 174.900 -0.017 0.000 1.406 197 G CA -0.123 44.966 45.100 -0.019 0.000 1.049 197 G HN 0.160 nan 8.290 nan 0.000 0.573 198 K N 0.139 120.531 120.400 -0.013 0.000 2.455 198 K HA 0.315 4.657 4.320 0.037 0.000 0.206 198 K C 0.439 177.036 176.600 -0.004 0.000 1.027 198 K CA -0.307 55.975 56.287 -0.008 0.000 1.113 198 K CB -0.162 32.335 32.500 -0.005 0.000 0.850 198 K HN 0.262 nan 8.250 nan 0.000 0.503 199 L N 2.374 123.593 121.223 -0.007 0.000 2.436 199 L HA 0.125 4.487 4.340 0.037 0.000 0.265 199 L C 0.918 177.787 176.870 -0.001 0.000 1.168 199 L CA -0.304 54.538 54.840 0.002 0.000 0.815 199 L CB 0.758 42.816 42.059 -0.001 0.000 1.109 199 L HN 0.172 nan 8.230 nan 0.000 0.462 200 S N 1.031 116.737 115.700 0.011 0.000 2.645 200 S HA 0.174 4.667 4.470 0.037 0.000 0.266 200 S C 0.767 175.357 174.600 -0.015 0.000 1.258 200 S CA -0.730 57.470 58.200 -0.000 0.000 0.990 200 S CB 1.575 64.783 63.200 0.013 0.000 0.967 200 S HN 0.502 nan 8.310 nan 0.000 0.556 201 K N 0.864 121.243 120.400 -0.035 0.000 2.063 201 K HA -0.093 4.249 4.320 0.037 0.000 0.208 201 K C 1.987 178.540 176.600 -0.079 0.000 1.048 201 K CA 1.896 58.150 56.287 -0.056 0.000 0.928 201 K CB -0.586 31.876 32.500 -0.064 0.000 0.713 201 K HN 0.741 nan 8.250 nan 0.000 0.442 202 E N -0.052 120.078 120.200 -0.116 0.000 2.072 202 E HA -0.108 4.265 4.350 0.037 0.000 0.191 202 E C 1.722 178.268 176.600 -0.089 0.000 0.985 202 E CA 1.121 57.371 56.400 -0.249 0.000 0.801 202 E CB -0.188 29.221 29.700 -0.485 0.000 0.750 202 E HN 0.236 nan 8.360 nan 0.000 0.452 203 N N 0.410 119.151 118.700 0.068 0.000 2.142 203 N HA -0.135 4.627 4.740 0.037 0.000 0.186 203 N C 1.545 177.153 175.510 0.163 0.000 1.023 203 N CA 1.018 54.195 53.050 0.212 0.000 0.852 203 N CB -0.145 38.444 38.487 0.170 0.000 0.998 203 N HN 0.093 nan 8.380 nan 0.000 0.424 204 K N 1.299 121.732 120.400 0.054 0.000 2.057 204 K HA -0.147 4.195 4.320 0.037 0.000 0.207 204 K C 1.955 178.549 176.600 -0.010 0.000 1.049 204 K CA 1.344 57.627 56.287 -0.006 0.000 0.931 204 K CB 0.012 32.483 32.500 -0.048 0.000 0.714 204 K HN 0.060 nan 8.250 nan 0.000 0.440 205 K N -0.138 120.259 120.400 -0.005 0.000 2.057 205 K HA -0.180 4.163 4.320 0.037 0.000 0.206 205 K C 2.035 178.668 176.600 0.056 0.000 1.050 205 K CA 1.346 57.625 56.287 -0.013 0.000 0.935 205 K CB -0.355 32.117 32.500 -0.047 0.000 0.715 205 K HN 0.149 nan 8.250 nan 0.000 0.439 206 F N 1.801 121.739 119.950 -0.020 0.000 2.065 206 F HA -0.240 4.310 4.527 0.037 0.000 0.298 206 F C 1.821 177.648 175.800 0.045 0.000 1.112 206 F CA 1.547 59.579 58.000 0.053 0.000 1.212 206 F CB -0.681 38.425 39.000 0.175 0.000 0.975 206 F HN 0.111 nan 8.300 nan 0.000 0.476 207 L N 0.381 121.502 121.223 -0.170 0.000 2.017 207 L HA -0.164 4.199 4.340 0.037 0.000 0.208 207 L C 2.256 179.031 176.870 -0.159 0.000 1.073 207 L CA 1.806 56.492 54.840 -0.257 0.000 0.745 207 L CB -0.866 41.148 42.059 -0.075 0.000 0.894 207 L HN 0.268 nan 8.230 nan 0.000 0.432 208 L N -0.769 120.400 121.223 -0.090 0.000 2.131 208 L HA -0.194 4.168 4.340 0.037 0.000 0.210 208 L C 2.107 178.948 176.870 -0.048 0.000 1.092 208 L CA 1.036 55.846 54.840 -0.050 0.000 0.759 208 L CB -0.889 41.132 42.059 -0.063 0.000 0.903 208 L HN 0.309 nan 8.230 nan 0.000 0.435 209 D N 0.272 120.630 120.400 -0.071 0.000 2.144 209 D HA -0.125 4.537 4.640 0.037 0.000 0.200 209 D C 2.415 178.672 176.300 -0.072 0.000 0.978 209 D CA 1.007 54.974 54.000 -0.055 0.000 0.833 209 D CB -0.106 40.679 40.800 -0.024 0.000 0.961 209 D HN 0.273 nan 8.370 nan 0.000 0.470 210 L N -0.041 121.094 121.223 -0.146 0.000 2.046 210 L HA -0.126 4.236 4.340 0.037 0.000 0.208 210 L C 2.521 179.345 176.870 -0.077 0.000 1.077 210 L CA 0.917 55.670 54.840 -0.146 0.000 0.747 210 L CB -0.301 41.605 42.059 -0.255 0.000 0.896 210 L HN 0.020 nan 8.230 nan 0.000 0.432 211 M N -0.931 118.641 119.600 -0.046 0.000 2.254 211 M HA -0.169 4.334 4.480 0.037 0.000 0.265 211 M C 2.176 178.493 176.300 0.029 0.000 1.066 211 M CA 1.485 56.793 55.300 0.013 0.000 1.123 211 M CB -0.143 32.502 32.600 0.075 0.000 1.388 211 M HN 0.219 nan 8.290 nan 0.000 0.425 212 L N -0.108 121.128 121.223 0.022 0.000 2.156 212 L HA -0.135 4.227 4.340 0.037 0.000 0.208 212 L C 1.542 178.415 176.870 0.006 0.000 1.095 212 L CA 0.766 55.623 54.840 0.027 0.000 0.770 212 L CB -0.348 41.719 42.059 0.013 0.000 0.914 212 L HN 0.315 nan 8.230 nan 0.000 0.439 213 N N -0.165 118.527 118.700 -0.013 0.000 2.268 213 N HA -0.008 4.754 4.740 0.037 0.000 0.204 213 N C 0.059 175.545 175.510 -0.041 0.000 1.124 213 N CA 0.045 53.082 53.050 -0.022 0.000 0.838 213 N CB -0.228 38.246 38.487 -0.022 0.000 0.994 213 N HN 0.195 nan 8.380 nan 0.000 0.489 214 N N 1.677 120.352 118.700 -0.040 0.000 2.420 214 N HA 0.024 4.786 4.740 0.037 0.000 0.262 214 N C 0.795 176.276 175.510 -0.048 0.000 1.144 214 N CA 0.129 53.143 53.050 -0.060 0.000 0.952 214 N CB 0.651 39.114 38.487 -0.040 0.000 1.081 214 N HN -0.153 nan 8.380 nan 0.000 0.480 215 K N 1.812 122.171 120.400 -0.067 0.000 2.426 215 K HA 0.081 4.423 4.320 0.037 0.000 0.193 215 K C 0.923 177.502 176.600 -0.034 0.000 1.028 215 K CA 0.169 56.430 56.287 -0.044 0.000 1.047 215 K CB 0.231 32.705 32.500 -0.043 0.000 0.821 215 K HN 0.448 nan 8.250 nan 0.000 0.513 216 S N 0.606 116.282 115.700 -0.040 0.000 2.453 216 S HA -0.050 4.442 4.470 0.037 0.000 0.231 216 S C 1.629 176.221 174.600 -0.013 0.000 1.005 216 S CA 1.066 59.254 58.200 -0.021 0.000 0.949 216 S CB 0.061 63.253 63.200 -0.014 0.000 0.774 216 S HN 0.519 nan 8.310 nan 0.000 0.510 217 G N 0.423 109.215 108.800 -0.013 0.000 3.434 217 G HA2 0.090 4.072 3.960 0.037 0.000 0.258 217 G HA3 0.090 4.072 3.960 0.037 0.000 0.258 217 G C 0.281 175.175 174.900 -0.010 0.000 1.128 217 G CA -0.250 44.844 45.100 -0.010 0.000 0.792 217 G HN 0.249 nan 8.290 nan 0.000 0.539 218 D N 0.714 121.108 120.400 -0.010 0.000 2.350 218 D HA -0.079 4.583 4.640 0.037 0.000 0.216 218 D C 2.538 178.832 176.300 -0.011 0.000 0.968 218 D CA 1.462 55.458 54.000 -0.008 0.000 0.894 218 D CB 0.198 40.995 40.800 -0.006 0.000 0.909 218 D HN 0.460 nan 8.370 nan 0.000 0.520 219 T N -2.955 111.591 114.554 -0.014 0.000 3.060 219 T HA 0.235 4.608 4.350 0.037 0.000 0.249 219 T C 1.489 176.173 174.700 -0.028 0.000 1.079 219 T CA -0.076 62.013 62.100 -0.018 0.000 1.013 219 T CB 0.335 69.193 68.868 -0.016 0.000 0.975 219 T HN -0.019 nan 8.240 nan 0.000 0.518 220 L N -0.246 120.960 121.223 -0.029 0.000 2.644 220 L HA 0.526 4.888 4.340 0.037 0.000 0.187 220 L C 2.131 178.977 176.870 -0.040 0.000 1.767 220 L CA -0.730 54.086 54.840 -0.040 0.000 3.065 220 L CB -0.331 41.706 42.059 -0.037 0.000 2.923 220 L HN -0.109 nan 8.230 nan 0.000 0.799 221 I N 0.096 120.642 120.570 -0.040 0.000 2.194 221 I HA -0.300 3.892 4.170 0.037 0.000 0.246 221 I C 2.464 178.567 176.117 -0.023 0.000 1.093 221 I CA 1.567 62.844 61.300 -0.039 0.000 1.355 221 I CB -0.308 37.666 38.000 -0.043 0.000 1.046 221 I HN 0.418 nan 8.210 nan 0.000 0.413 222 K N 0.115 120.508 120.400 -0.011 0.000 2.218 222 K HA -0.270 4.072 4.320 0.037 0.000 0.205 222 K C 1.552 178.146 176.600 -0.009 0.000 1.046 222 K CA 1.895 58.183 56.287 0.002 0.000 0.933 222 K CB -0.266 32.239 32.500 0.008 0.000 0.728 222 K HN 0.342 nan 8.250 nan 0.000 0.454 223 D N -0.828 119.560 120.400 -0.019 0.000 2.289 223 D HA -0.037 4.625 4.640 0.037 0.000 0.207 223 D C 1.621 177.901 176.300 -0.034 0.000 0.966 223 D CA 0.810 54.797 54.000 -0.023 0.000 0.868 223 D CB 0.266 41.053 40.800 -0.022 0.000 0.943 223 D HN 0.222 nan 8.370 nan 0.000 0.514 224 G N -0.066 108.708 108.800 -0.043 0.000 2.939 224 G HA2 0.174 4.156 3.960 0.037 0.000 0.216 224 G HA3 0.174 4.156 3.960 0.037 0.000 0.216 224 G C 0.626 175.476 174.900 -0.084 0.000 1.125 224 G CA 0.414 45.480 45.100 -0.057 0.000 0.766 224 G HN 0.241 nan 8.290 nan 0.000 0.541 225 V N -1.499 118.361 119.914 -0.091 0.000 3.170 225 V HA 0.650 4.792 4.120 0.037 0.000 0.309 225 V C -2.384 173.565 176.094 -0.242 0.000 1.071 225 V CA -2.325 59.868 62.300 -0.179 0.000 1.063 225 V CB 1.070 32.827 31.823 -0.110 0.000 1.123 225 V HN -0.069 nan 8.190 nan 0.000 0.464 226 P HA 0.219 nan 4.420 nan 0.000 0.270 226 P C 0.452 177.668 177.300 -0.140 0.000 1.223 226 P CA -0.403 62.485 63.100 -0.353 0.000 0.785 226 P CB 0.410 31.779 31.700 -0.553 0.000 0.923 227 K N 1.571 121.944 120.400 -0.044 0.000 2.209 227 K HA -0.135 4.207 4.320 0.037 0.000 0.204 227 K C 1.071 177.727 176.600 0.094 0.000 1.048 227 K CA 1.522 57.824 56.287 0.023 0.000 0.940 227 K CB -0.535 31.974 32.500 0.015 0.000 0.729 227 K HN 0.575 nan 8.250 nan 0.000 0.451 228 D N -1.020 119.474 120.400 0.157 0.000 2.317 228 D HA -0.156 4.507 4.640 0.037 0.000 0.211 228 D C 0.225 176.712 176.300 0.312 0.000 0.966 228 D CA 0.217 54.347 54.000 0.218 0.000 0.876 228 D CB -0.400 40.520 40.800 0.200 0.000 0.927 228 D HN -0.013 nan 8.370 nan 0.000 0.519 229 Y N 1.514 121.834 120.300 0.033 0.000 2.359 229 Y HA 0.252 4.824 4.550 0.037 0.000 0.330 229 Y C 1.124 177.064 175.900 0.066 0.000 1.143 229 Y CA -0.842 57.288 58.100 0.050 0.000 1.318 229 Y CB 0.619 39.097 38.460 0.030 0.000 1.234 229 Y HN -0.323 nan 8.280 nan 0.000 0.522 230 K N 2.600 123.127 120.400 0.212 0.000 2.201 230 K HA 0.547 4.889 4.320 0.037 0.000 0.278 230 K C -1.247 175.506 176.600 0.255 0.000 1.027 230 K CA -0.614 55.792 56.287 0.198 0.000 0.909 230 K CB 1.331 33.923 32.500 0.153 0.000 1.062 230 K HN 0.338 nan 8.250 nan 0.000 0.465 231 V N 2.265 122.289 119.914 0.182 0.000 2.444 231 V HA 0.392 4.534 4.120 0.037 0.000 0.294 231 V C -0.553 175.629 176.094 0.147 0.000 1.022 231 V CA -0.975 61.415 62.300 0.151 0.000 0.850 231 V CB 1.521 33.396 31.823 0.087 0.000 0.992 231 V HN 0.847 nan 8.190 nan 0.000 0.426 232 A N 4.572 127.510 122.820 0.197 0.000 2.316 232 A HA 0.729 5.071 4.320 0.037 0.000 0.324 232 A C -0.312 177.361 177.584 0.147 0.000 1.375 232 A CA -0.504 51.648 52.037 0.190 0.000 0.882 232 A CB 0.206 19.388 19.000 0.303 0.000 1.152 232 A HN 0.857 nan 8.150 nan 0.000 0.512 233 D N 1.445 121.891 120.400 0.077 0.000 2.450 233 D HA 0.620 5.282 4.640 0.037 0.000 0.238 233 D C -0.866 175.459 176.300 0.041 0.000 1.020 233 D CA -0.721 53.300 54.000 0.035 0.000 1.010 233 D CB 1.792 42.596 40.800 0.006 0.000 1.342 233 D HN 0.130 nan 8.370 nan 0.000 0.530 234 K N 0.515 120.938 120.400 0.038 0.000 2.613 234 K HA 0.320 4.662 4.320 0.037 0.000 0.248 234 K C -0.807 175.822 176.600 0.049 0.000 0.959 234 K CA -0.486 55.832 56.287 0.052 0.000 0.855 234 K CB 1.252 33.801 32.500 0.082 0.000 1.143 234 K HN 0.527 nan 8.250 nan 0.000 0.437 235 S N 1.472 117.192 115.700 0.033 0.000 2.681 235 S HA 0.886 5.378 4.470 0.037 0.000 0.270 235 S C 0.282 174.902 174.600 0.033 0.000 1.209 235 S CA -0.304 57.910 58.200 0.025 0.000 0.988 235 S CB 1.457 64.661 63.200 0.006 0.000 1.006 235 S HN 0.704 nan 8.310 nan 0.000 0.558 236 G N -0.603 108.206 108.800 0.014 0.000 2.742 236 G HA2 0.543 4.526 3.960 0.037 0.000 0.296 236 G HA3 0.543 4.526 3.960 0.037 0.000 0.296 236 G C -2.027 172.855 174.900 -0.030 0.000 1.436 236 G CA -0.647 44.455 45.100 0.003 0.000 0.928 236 G HN 0.747 nan 8.290 nan 0.000 0.520 237 Q N 0.317 120.093 119.800 -0.040 0.000 2.309 237 Q HA 0.581 4.943 4.340 0.037 0.000 0.254 237 Q C -0.125 175.837 176.000 -0.065 0.000 0.938 237 Q CA -0.648 55.123 55.803 -0.054 0.000 0.789 237 Q CB 1.848 30.556 28.738 -0.049 0.000 1.313 237 Q HN 0.988 nan 8.270 nan 0.000 0.438 238 A N 3.081 125.857 122.820 -0.074 0.000 2.280 238 A HA 0.352 4.695 4.320 0.037 0.000 0.268 238 A C 0.777 178.333 177.584 -0.047 0.000 1.111 238 A CA -0.178 51.818 52.037 -0.068 0.000 0.814 238 A CB 0.297 19.259 19.000 -0.063 0.000 1.093 238 A HN 0.929 nan 8.150 nan 0.000 0.498 239 I N -0.540 119.989 120.570 -0.068 0.000 2.500 239 I HA -0.048 4.144 4.170 0.037 0.000 0.252 239 I C 1.214 177.346 176.117 0.024 0.000 1.142 239 I CA 1.430 62.690 61.300 -0.067 0.000 1.451 239 I CB -0.142 37.739 38.000 -0.199 0.000 1.093 239 I HN 0.792 nan 8.210 nan 0.000 0.430 240 T N -3.718 110.910 114.554 0.123 0.000 2.950 240 T HA 0.352 4.725 4.350 0.037 0.000 0.288 240 T C -0.008 174.881 174.700 0.314 0.000 1.035 240 T CA -0.507 61.690 62.100 0.161 0.000 1.028 240 T CB 1.198 70.245 68.868 0.300 0.000 1.109 240 T HN 0.191 nan 8.240 nan 0.000 0.514 241 Y N -0.273 120.110 120.300 0.137 0.000 3.721 241 Y HA -0.154 4.419 4.550 0.039 0.000 0.218 241 Y C 1.463 177.437 175.900 0.122 0.000 1.188 241 Y CA 0.851 59.043 58.100 0.154 0.000 1.607 241 Y CB -2.599 36.014 38.460 0.254 0.000 1.496 241 Y HN 1.540 nan 8.280 nan 0.000 0.626 242 A N -1.345 121.564 122.820 0.148 0.000 2.783 242 A HA -0.229 4.113 4.320 0.037 0.000 0.292 242 A C 0.808 178.448 177.584 0.095 0.000 1.495 242 A CA 0.959 53.056 52.037 0.100 0.000 0.787 242 A CB -1.733 17.327 19.000 0.100 0.000 1.017 242 A HN 0.688 nan 8.150 nan 0.000 0.516 243 S N -0.136 115.613 115.700 0.081 0.000 2.465 243 S HA 0.392 4.885 4.470 0.037 0.000 0.307 243 S C 0.360 174.936 174.600 -0.040 0.000 1.187 243 S CA 0.145 58.342 58.200 -0.005 0.000 1.141 243 S CB 0.189 63.328 63.200 -0.102 0.000 1.108 243 S HN 0.641 nan 8.310 nan 0.000 0.525 244 R N 3.561 124.042 120.500 -0.032 0.000 2.451 244 R HA 0.465 4.827 4.340 0.037 0.000 0.307 244 R C -1.188 175.085 176.300 -0.044 0.000 0.965 244 R CA -0.448 55.628 56.100 -0.040 0.000 0.865 244 R CB 0.346 30.628 30.300 -0.030 0.000 1.174 244 R HN 0.443 nan 8.270 nan 0.000 0.455 245 N N 1.864 120.546 118.700 -0.030 0.000 2.321 245 N HA 0.404 5.167 4.740 0.037 0.000 0.290 245 N C -1.683 173.840 175.510 0.022 0.000 1.212 245 N CA -0.697 52.372 53.050 0.031 0.000 0.767 245 N CB 2.113 40.642 38.487 0.071 0.000 1.494 245 N HN 0.485 nan 8.380 nan 0.000 0.479 246 D N 0.104 120.515 120.400 0.020 0.000 2.927 246 D HA 0.448 5.110 4.640 0.037 0.000 0.219 246 D C -1.470 174.806 176.300 -0.041 0.000 1.248 246 D CA -0.440 53.554 54.000 -0.009 0.000 0.861 246 D CB 1.744 42.523 40.800 -0.036 0.000 1.677 246 D HN 0.258 nan 8.370 nan 0.000 0.511 247 V N 0.349 120.247 119.914 -0.027 0.000 2.656 247 V HA 1.068 5.210 4.120 0.037 0.000 0.307 247 V C -0.762 175.246 176.094 -0.143 0.000 1.051 247 V CA -0.562 61.690 62.300 -0.080 0.000 0.893 247 V CB 1.062 32.912 31.823 0.045 0.000 0.999 247 V HN 0.770 nan 8.190 nan 0.000 0.426 248 A N 3.632 126.288 122.820 -0.273 0.000 2.594 248 A HA 0.933 5.275 4.320 0.037 0.000 0.291 248 A C -1.623 175.622 177.584 -0.566 0.000 1.105 248 A CA -0.565 51.294 52.037 -0.297 0.000 0.694 248 A CB 1.789 20.714 19.000 -0.125 0.000 1.291 248 A HN 0.879 nan 8.150 nan 0.000 0.410 249 F N 0.899 120.802 119.950 -0.079 0.000 2.375 249 F HA 0.520 5.069 4.527 0.037 0.000 0.361 249 F C 0.027 175.640 175.800 -0.312 0.000 1.117 249 F CA -0.514 57.362 58.000 -0.206 0.000 1.037 249 F CB 2.005 40.938 39.000 -0.113 0.000 1.192 249 F HN 0.245 nan 8.300 nan 0.000 0.452 250 V N 4.535 124.261 119.914 -0.313 0.000 2.398 250 V HA 0.279 4.421 4.120 0.037 0.000 0.286 250 V C -0.909 174.885 176.094 -0.500 0.000 1.026 250 V CA -0.985 61.160 62.300 -0.258 0.000 0.868 250 V CB 1.011 32.765 31.823 -0.115 0.000 0.982 250 V HN 0.468 nan 8.190 nan 0.000 0.443 251 Y N 5.939 126.191 120.300 -0.081 0.000 2.491 251 Y HA 0.433 5.005 4.550 0.037 0.000 0.334 251 Y C -2.265 173.397 175.900 -0.396 0.000 0.969 251 Y CA -2.926 55.070 58.100 -0.174 0.000 1.241 251 Y CB 1.071 39.471 38.460 -0.100 0.000 1.105 251 Y HN 0.498 nan 8.280 nan 0.000 0.503 252 P HA -0.019 nan 4.420 nan 0.000 0.271 252 P C -0.212 176.769 177.300 -0.533 0.000 1.218 252 P CA -0.620 61.749 63.100 -1.218 0.000 0.780 252 P CB 0.762 32.005 31.700 -0.761 0.000 0.901 253 K N 2.720 122.885 120.400 -0.391 0.000 2.453 253 K HA 0.161 4.503 4.320 0.037 0.000 0.280 253 K C 0.434 176.987 176.600 -0.077 0.000 1.045 253 K CA 0.887 57.117 56.287 -0.096 0.000 1.059 253 K CB -1.000 31.520 32.500 0.034 0.000 0.901 253 K HN 0.824 nan 8.250 nan 0.000 0.475 254 G N 3.774 112.543 108.800 -0.053 0.000 2.623 254 G HA2 -0.246 3.736 3.960 0.037 0.000 0.281 254 G HA3 -0.246 3.736 3.960 0.037 0.000 0.281 254 G C -0.593 174.280 174.900 -0.044 0.000 1.087 254 G CA 0.473 45.551 45.100 -0.035 0.000 1.244 254 G HN 0.720 nan 8.290 nan 0.000 0.544 255 Q N -0.302 119.477 119.800 -0.035 0.000 2.960 255 Q HA 0.393 4.756 4.340 0.037 0.000 0.206 255 Q C 0.763 176.777 176.000 0.023 0.000 0.959 255 Q CA 0.242 56.032 55.803 -0.023 0.000 1.181 255 Q CB 0.067 28.770 28.738 -0.057 0.000 1.778 255 Q HN 0.990 nan 8.270 nan 0.000 0.567 256 S N 1.502 117.219 115.700 0.028 0.000 2.524 256 S HA 0.151 4.643 4.470 0.037 0.000 0.216 256 S C 0.041 174.721 174.600 0.134 0.000 0.987 256 S CA 0.103 58.339 58.200 0.060 0.000 0.909 256 S CB 0.173 63.377 63.200 0.006 0.000 0.781 256 S HN 0.524 nan 8.310 nan 0.000 0.521 257 E N 3.490 123.731 120.200 0.068 0.000 2.283 257 E HA 0.434 4.806 4.350 0.037 0.000 0.278 257 E C -2.537 174.036 176.600 -0.046 0.000 1.027 257 E CA -2.338 54.083 56.400 0.034 0.000 0.843 257 E CB 0.758 30.452 29.700 -0.011 0.000 1.062 257 E HN 0.279 nan 8.360 nan 0.000 0.401 258 P HA 0.233 nan 4.420 nan 0.000 0.279 258 P C -0.530 176.588 177.300 -0.303 0.000 1.252 258 P CA -0.376 62.468 63.100 -0.428 0.000 0.811 258 P CB 1.055 32.453 31.700 -0.503 0.000 1.035 259 I N 1.374 121.707 120.570 -0.396 0.000 2.321 259 I HA 0.182 4.375 4.170 0.037 0.000 0.291 259 I C 0.247 176.173 176.117 -0.320 0.000 0.998 259 I CA -1.070 59.975 61.300 -0.425 0.000 1.227 259 I CB 1.567 39.209 38.000 -0.597 0.000 1.368 259 I HN -0.004 nan 8.210 nan 0.000 0.466 260 V N 7.443 127.211 119.914 -0.243 0.000 2.530 260 V HA 0.177 4.319 4.120 0.037 0.000 0.282 260 V C -0.114 175.811 176.094 -0.281 0.000 1.048 260 V CA -0.335 61.807 62.300 -0.263 0.000 0.997 260 V CB 1.406 33.160 31.823 -0.116 0.000 0.987 260 V HN 0.384 nan 8.190 nan 0.000 0.477 261 L N 6.795 127.837 121.223 -0.301 0.000 2.372 261 L HA 0.585 4.947 4.340 0.037 0.000 0.273 261 L C -0.543 176.206 176.870 -0.201 0.000 0.989 261 L CA -0.007 54.704 54.840 -0.215 0.000 0.841 261 L CB 1.797 43.748 42.059 -0.180 0.000 1.225 261 L HN 0.421 nan 8.230 nan 0.000 0.414 262 V N 6.955 126.767 119.914 -0.170 0.000 2.347 262 V HA 0.482 4.625 4.120 0.037 0.000 0.280 262 V C 0.042 175.917 176.094 -0.366 0.000 1.021 262 V CA -0.252 61.875 62.300 -0.288 0.000 0.847 262 V CB 1.379 33.008 31.823 -0.324 0.000 0.990 262 V HN 0.569 nan 8.190 nan 0.000 0.444 263 I N 5.978 126.341 120.570 -0.345 0.000 2.420 263 I HA 0.456 4.648 4.170 0.037 0.000 0.282 263 I C -1.100 174.895 176.117 -0.203 0.000 1.019 263 I CA -0.219 60.920 61.300 -0.268 0.000 1.130 263 I CB 1.262 39.170 38.000 -0.154 0.000 1.262 263 I HN 0.346 nan 8.210 nan 0.000 0.454 264 F N 3.813 123.494 119.950 -0.450 0.000 2.458 264 F HA 0.623 5.173 4.527 0.039 0.000 0.336 264 F C 0.587 175.872 175.800 -0.858 0.000 1.114 264 F CA -1.191 56.382 58.000 -0.711 0.000 0.987 264 F CB 2.136 40.462 39.000 -1.123 0.000 1.130 264 F HN 0.340 nan 8.300 nan 0.000 0.458 265 T N 0.668 115.058 114.554 -0.272 0.000 2.903 265 T HA 0.808 5.180 4.350 0.037 0.000 0.299 265 T C -1.029 173.786 174.700 0.193 0.000 1.093 265 T CA -0.800 61.285 62.100 -0.026 0.000 1.002 265 T CB 2.685 71.549 68.868 -0.007 0.000 1.127 265 T HN 0.630 nan 8.240 nan 0.000 0.488 266 N N -0.073 118.856 118.700 0.382 0.000 2.927 266 N HA 0.531 5.293 4.740 0.037 0.000 0.248 266 N C -1.638 174.113 175.510 0.402 0.000 1.443 266 N CA -1.061 52.191 53.050 0.336 0.000 0.870 266 N CB 1.377 40.042 38.487 0.296 0.000 1.444 266 N HN 0.758 nan 8.380 nan 0.000 0.519 267 K N -0.914 119.704 120.400 0.363 0.000 2.316 267 K HA 0.417 4.759 4.320 0.037 0.000 0.234 267 K C -0.311 176.539 176.600 0.417 0.000 1.054 267 K CA -0.799 55.686 56.287 0.330 0.000 0.879 267 K CB 1.075 33.693 32.500 0.197 0.000 1.252 267 K HN 0.468 nan 8.250 nan 0.000 0.471 268 D N 0.335 120.935 120.400 0.333 0.000 2.249 268 D HA -0.018 4.644 4.640 0.037 0.000 0.205 268 D C -0.227 176.282 176.300 0.348 0.000 0.962 268 D CA 1.043 55.247 54.000 0.339 0.000 0.860 268 D CB 0.225 41.173 40.800 0.247 0.000 0.955 268 D HN 0.322 nan 8.370 nan 0.000 0.505 269 N N 0.912 119.731 118.700 0.198 0.000 2.443 269 N HA 0.049 4.812 4.740 0.037 0.000 0.295 269 N C 0.942 176.287 175.510 -0.275 0.000 1.076 269 N CA -0.273 52.791 53.050 0.024 0.000 0.919 269 N CB 2.419 40.905 38.487 -0.003 0.000 1.176 269 N HN -0.082 nan 8.380 nan 0.000 0.487 270 K N 0.907 120.921 120.400 -0.643 0.000 2.113 270 K HA -0.155 4.187 4.320 0.037 0.000 0.208 270 K C 1.141 177.440 176.600 -0.503 0.000 1.047 270 K CA 1.740 57.377 56.287 -1.084 0.000 0.928 270 K CB 0.063 32.174 32.500 -0.648 0.000 0.716 270 K HN 0.598 nan 8.250 nan 0.000 0.446 271 S N -0.140 115.406 115.700 -0.257 0.000 2.557 271 S HA 0.094 4.586 4.470 0.037 0.000 0.223 271 S C -0.323 174.232 174.600 -0.074 0.000 0.969 271 S CA -0.651 57.469 58.200 -0.133 0.000 0.927 271 S CB 0.039 63.188 63.200 -0.087 0.000 0.806 271 S HN 0.135 nan 8.310 nan 0.000 0.489 272 D N 3.266 123.629 120.400 -0.061 0.000 2.506 272 D HA 0.143 4.805 4.640 0.037 0.000 0.234 272 D C -0.017 176.288 176.300 0.009 0.000 1.143 272 D CA 0.790 54.789 54.000 -0.001 0.000 0.871 272 D CB 0.533 41.360 40.800 0.045 0.000 1.190 272 D HN 0.391 nan 8.370 nan 0.000 0.459 273 K N 3.155 123.565 120.400 0.016 0.000 2.159 273 K HA 0.401 4.743 4.320 0.037 0.000 0.266 273 K C -2.169 174.450 176.600 0.030 0.000 0.975 273 K CA -1.543 54.753 56.287 0.015 0.000 0.865 273 K CB 1.547 34.053 32.500 0.010 0.000 1.087 273 K HN 0.281 nan 8.250 nan 0.000 0.446 274 P HA 0.127 nan 4.420 nan 0.000 0.279 274 P C -1.117 176.193 177.300 0.018 0.000 1.252 274 P CA -0.574 62.541 63.100 0.024 0.000 0.811 274 P CB 0.665 32.371 31.700 0.010 0.000 1.035 275 N N 1.122 119.829 118.700 0.011 0.000 2.443 275 N HA 0.112 4.874 4.740 0.037 0.000 0.269 275 N C 0.220 175.687 175.510 -0.072 0.000 0.985 275 N CA -0.201 52.857 53.050 0.013 0.000 0.921 275 N CB 0.583 39.141 38.487 0.118 0.000 1.195 275 N HN 0.115 nan 8.380 nan 0.000 0.492 276 D N 1.878 122.249 120.400 -0.049 0.000 2.178 276 D HA -0.096 4.567 4.640 0.037 0.000 0.201 276 D C 1.320 177.556 176.300 -0.106 0.000 0.980 276 D CA 0.916 54.873 54.000 -0.072 0.000 0.842 276 D CB 0.443 41.219 40.800 -0.039 0.000 0.948 276 D HN 0.459 nan 8.370 nan 0.000 0.472 277 K N 0.510 120.865 120.400 -0.075 0.000 2.218 277 K HA -0.138 4.204 4.320 0.037 0.000 0.205 277 K C 1.971 178.434 176.600 -0.229 0.000 1.046 277 K CA 0.214 56.463 56.287 -0.063 0.000 0.933 277 K CB -0.460 32.095 32.500 0.091 0.000 0.728 277 K HN 0.211 nan 8.250 nan 0.000 0.454 278 L N 1.131 122.015 121.223 -0.564 0.000 2.042 278 L HA -0.144 4.218 4.340 0.037 0.000 0.210 278 L C 1.980 178.638 176.870 -0.352 0.000 1.076 278 L CA 1.579 55.928 54.840 -0.819 0.000 0.749 278 L CB -0.339 41.181 42.059 -0.899 0.000 0.893 278 L HN 0.088 nan 8.230 nan 0.000 0.432 279 I N -1.441 118.986 120.570 -0.238 0.000 2.286 279 I HA -0.228 3.964 4.170 0.037 0.000 0.245 279 I C 2.628 178.676 176.117 -0.114 0.000 1.104 279 I CA 1.224 62.434 61.300 -0.150 0.000 1.397 279 I CB -0.476 37.455 38.000 -0.116 0.000 1.072 279 I HN 0.338 nan 8.210 nan 0.000 0.417 280 S N 0.656 116.296 115.700 -0.100 0.000 2.365 280 S HA -0.246 4.247 4.470 0.037 0.000 0.225 280 S C 1.934 176.495 174.600 -0.065 0.000 1.039 280 S CA 1.730 59.889 58.200 -0.069 0.000 1.033 280 S CB -0.222 62.947 63.200 -0.050 0.000 0.887 280 S HN 0.414 nan 8.310 nan 0.000 0.447 281 E N -0.394 119.765 120.200 -0.070 0.000 2.107 281 E HA -0.074 4.299 4.350 0.037 0.000 0.191 281 E C 2.148 178.708 176.600 -0.066 0.000 0.982 281 E CA 1.417 57.790 56.400 -0.045 0.000 0.809 281 E CB -0.288 29.418 29.700 0.010 0.000 0.756 281 E HN 0.520 nan 8.360 nan 0.000 0.459 282 T N 0.998 115.495 114.554 -0.095 0.000 2.746 282 T HA -0.141 4.231 4.350 0.037 0.000 0.267 282 T C 1.973 176.622 174.700 -0.084 0.000 1.039 282 T CA 1.217 63.255 62.100 -0.103 0.000 1.142 282 T CB -0.144 68.655 68.868 -0.115 0.000 0.866 282 T HN 0.226 nan 8.240 nan 0.000 0.444 283 A N 1.583 124.359 122.820 -0.074 0.000 1.877 283 A HA -0.100 4.242 4.320 0.037 0.000 0.216 283 A C 2.208 179.762 177.584 -0.049 0.000 1.186 283 A CA 1.997 54.000 52.037 -0.056 0.000 0.620 283 A CB -0.561 18.405 19.000 -0.057 0.000 0.822 283 A HN 0.480 nan 8.150 nan 0.000 0.443 284 K N -0.364 120.000 120.400 -0.060 0.000 2.063 284 K HA -0.161 4.181 4.320 0.037 0.000 0.208 284 K C 2.358 178.922 176.600 -0.059 0.000 1.048 284 K CA 1.713 57.960 56.287 -0.066 0.000 0.928 284 K CB -0.246 32.218 32.500 -0.061 0.000 0.713 284 K HN 0.424 nan 8.250 nan 0.000 0.442 285 S N -0.294 115.369 115.700 -0.063 0.000 2.355 285 S HA -0.094 4.398 4.470 0.037 0.000 0.222 285 S C 1.876 176.431 174.600 -0.074 0.000 1.031 285 S CA 1.317 59.473 58.200 -0.074 0.000 0.993 285 S CB -0.189 62.956 63.200 -0.092 0.000 0.859 285 S HN 0.218 nan 8.310 nan 0.000 0.453 286 V N 2.300 122.179 119.914 -0.059 0.000 2.515 286 V HA -0.107 4.036 4.120 0.037 0.000 0.250 286 V C 2.492 178.617 176.094 0.051 0.000 1.058 286 V CA 1.448 63.731 62.300 -0.029 0.000 1.064 286 V CB -0.562 31.269 31.823 0.013 0.000 0.675 286 V HN 0.487 nan 8.190 nan 0.000 0.461 287 M N -0.391 119.263 119.600 0.089 0.000 2.358 287 M HA -0.106 4.396 4.480 0.037 0.000 0.264 287 M C 1.961 178.331 176.300 0.117 0.000 1.064 287 M CA 1.287 56.703 55.300 0.194 0.000 1.093 287 M CB -1.130 31.520 32.600 0.084 0.000 1.401 287 M HN 0.334 nan 8.290 nan 0.000 0.440 288 K N -0.079 120.319 120.400 -0.004 0.000 2.360 288 K HA -0.130 4.212 4.320 0.037 0.000 0.201 288 K C 1.391 177.931 176.600 -0.100 0.000 1.046 288 K CA 0.655 56.917 56.287 -0.042 0.000 0.945 288 K CB 0.033 32.495 32.500 -0.063 0.000 0.750 288 K HN 0.308 nan 8.250 nan 0.000 0.464 289 E N -0.207 119.858 120.200 -0.226 0.000 2.442 289 E HA 0.041 4.413 4.350 0.037 0.000 0.195 289 E C 0.202 176.463 176.600 -0.566 0.000 1.030 289 E CA 0.531 56.660 56.400 -0.452 0.000 0.869 289 E CB 0.146 29.409 29.700 -0.728 0.000 0.857 289 E HN 0.110 nan 8.360 nan 0.000 0.505 290 F N 0.000 119.948 119.950 -0.004 0.000 2.286 290 F HA 0.000 4.549 4.527 0.037 0.000 0.279 290 F CA 0.000 58.005 58.000 0.008 0.000 1.383 290 F CB 0.000 39.007 39.000 0.011 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574