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 3cvg_1_A DATA FIRST_RESID 24 DATA SEQUENCE EDVYDGXXXX XXXPVQLRIG NGGAGQSGLV KELADAFIKS KVDSGXXXFK DATA SEQUENCE VAWYKSDTTV TINYLKDGIV DVGITYSPVA ERISIKHGIS ESPSYYAFRD DATA SEQUENCE HFXLIGPPSN PAKLSGDSDI ADXFSKXHDA AEAGNTKPPV RFLSRYDKSA DATA SEQUENCE TNIKEAELWL SIGQVPWATA YSTWYHQYIT FPIQALTAAI LLREYTITDY DATA SEQUENCE GTYLSIPRGL RDQXVIYKKG TNDADDPLLN PAHLLVGARA KNAEXAKEFA DATA SEQUENCE KWLVSKEGGQ KVIEGFKKDG QQLYSPAPYR 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.389 176.600 -0.352 0.000 1.382 24 E CA 0.000 56.096 56.400 -0.506 0.000 0.976 24 E CB 0.000 29.180 29.700 -0.867 0.000 0.812 25 D N -0.932 119.270 120.400 -0.331 0.000 2.785 25 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 25 D C -1.815 174.243 176.300 -0.405 0.000 1.142 25 D CA -0.160 53.668 54.000 -0.287 0.000 0.734 25 D CB 1.627 42.355 40.800 -0.119 0.000 1.820 25 D HN -0.021 nan 8.370 nan 0.000 0.461 26 V N 2.968 122.581 119.914 -0.501 0.000 2.604 26 V HA 0.591 4.711 4.120 -0.000 0.000 0.305 26 V C -0.843 174.915 176.094 -0.560 0.000 1.043 26 V CA -0.611 61.447 62.300 -0.404 0.000 0.888 26 V CB 1.510 33.215 31.823 -0.197 0.000 0.995 26 V HN 0.481 nan 8.190 nan 0.000 0.429 27 Y N 1.230 121.535 120.300 0.007 0.000 2.409 27 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 27 Y C 0.786 176.654 175.900 -0.052 0.000 1.033 27 Y CA -0.775 57.316 58.100 -0.016 0.000 1.094 27 Y CB 1.610 40.061 38.460 -0.015 0.000 1.210 27 Y HN 0.552 nan 8.280 nan 0.000 0.456 28 D N 1.021 121.456 120.400 0.058 0.000 2.398 28 D HA 0.261 4.901 4.640 -0.000 0.000 0.210 28 D C 0.747 176.994 176.300 -0.089 0.000 1.094 28 D CA 1.036 55.013 54.000 -0.037 0.000 0.839 28 D CB 0.547 41.322 40.800 -0.042 0.000 0.963 28 D HN 0.904 nan 8.370 nan 0.000 0.506 38 V N 3.010 122.969 119.914 0.076 0.000 2.383 38 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 38 V C 0.825 176.967 176.094 0.081 0.000 1.036 38 V CA 0.130 62.488 62.300 0.095 0.000 0.889 38 V CB 1.222 33.085 31.823 0.066 0.000 0.985 38 V HN 0.592 nan 8.190 nan 0.000 0.459 39 Q N 4.364 124.225 119.800 0.101 0.000 2.110 39 Q HA 0.428 4.767 4.340 -0.000 0.000 0.232 39 Q C -0.997 174.985 176.000 -0.030 0.000 0.810 39 Q CA -0.248 55.542 55.803 -0.021 0.000 1.083 39 Q CB 1.439 30.062 28.738 -0.192 0.000 1.193 39 Q HN 0.533 nan 8.270 nan 0.000 0.471 40 L N 0.382 121.637 121.223 0.053 0.000 2.830 40 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 40 L C -1.943 174.960 176.870 0.056 0.000 0.943 40 L CA -0.091 54.763 54.840 0.023 0.000 0.997 40 L CB 1.411 43.475 42.059 0.009 0.000 1.427 40 L HN -0.034 nan 8.230 nan 0.000 0.456 41 R N 5.832 126.374 120.500 0.070 0.000 2.343 41 R HA 0.804 5.144 4.340 -0.000 0.000 0.320 41 R C -1.018 175.379 176.300 0.162 0.000 0.956 41 R CA -0.558 55.644 56.100 0.170 0.000 0.836 41 R CB 1.809 32.231 30.300 0.203 0.000 1.151 41 R HN 0.553 nan 8.270 nan 0.000 0.450 42 I N 1.419 122.135 120.570 0.243 0.000 2.406 42 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 42 I C 0.474 176.861 176.117 0.449 0.000 0.999 42 I CA -0.837 60.617 61.300 0.257 0.000 1.124 42 I CB 2.251 40.347 38.000 0.159 0.000 1.289 42 I HN 0.648 nan 8.210 nan 0.000 0.441 43 G N 3.731 112.764 108.800 0.389 0.000 2.335 43 G HA2 0.561 4.520 3.960 -0.000 0.000 0.316 43 G HA3 0.561 4.520 3.960 -0.000 0.000 0.316 43 G C -0.978 174.188 174.900 0.442 0.000 1.129 43 G CA -0.205 45.175 45.100 0.466 0.000 0.899 43 G HN 0.644 nan 8.290 nan 0.000 0.448 44 N N 0.217 119.273 118.700 0.594 0.000 3.046 44 N HA 0.596 5.335 4.740 -0.000 0.000 0.243 44 N C 0.634 176.542 175.510 0.663 0.000 1.452 44 N CA 0.160 53.528 53.050 0.531 0.000 0.882 44 N CB 0.829 39.546 38.487 0.384 0.000 1.425 44 N HN 0.473 nan 8.380 nan 0.000 0.517 45 G N -0.652 108.479 108.800 0.552 0.000 2.534 45 G HA2 0.229 4.189 3.960 -0.000 0.000 0.220 45 G HA3 0.229 4.189 3.960 -0.000 0.000 0.220 45 G C 0.941 176.094 174.900 0.423 0.000 1.699 45 G CA 0.490 45.881 45.100 0.485 0.000 0.769 45 G HN 0.656 nan 8.290 nan 0.000 0.632 46 G N 1.136 110.131 108.800 0.325 0.000 2.418 46 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 46 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 46 G C 2.005 177.071 174.900 0.275 0.000 1.158 46 G CA 1.868 47.121 45.100 0.255 0.000 0.771 46 G HN 0.756 nan 8.290 nan 0.000 0.545 47 A N 0.672 123.680 122.820 0.314 0.000 1.969 47 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 47 A C 2.641 180.126 177.584 -0.165 0.000 1.169 47 A CA 1.984 54.109 52.037 0.147 0.000 0.635 47 A CB -0.798 18.279 19.000 0.129 0.000 0.810 47 A HN 0.500 nan 8.150 nan 0.000 0.445 48 G N -1.124 107.418 108.800 -0.430 0.000 2.403 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 48 G C 1.562 176.017 174.900 -0.742 0.000 1.154 48 G CA 0.898 45.192 45.100 -1.343 0.000 0.784 48 G HN 0.596 nan 8.290 nan 0.000 0.538 49 Q N 0.933 120.673 119.800 -0.100 0.000 2.291 49 Q HA -0.085 4.255 4.340 -0.000 0.000 0.205 49 Q C 2.413 178.475 176.000 0.103 0.000 0.970 49 Q CA 1.585 57.487 55.803 0.165 0.000 0.876 49 Q CB -0.051 28.826 28.738 0.232 0.000 0.935 49 Q HN 0.600 nan 8.270 nan 0.000 0.455 50 S N -2.451 113.305 115.700 0.092 0.000 2.524 50 S HA 0.257 4.727 4.470 -0.000 0.000 0.216 50 S C 1.333 176.073 174.600 0.233 0.000 0.987 50 S CA 0.445 58.742 58.200 0.161 0.000 0.909 50 S CB 0.845 64.202 63.200 0.262 0.000 0.781 50 S HN 0.574 nan 8.310 nan 0.000 0.521 51 G N 0.938 109.783 108.800 0.074 0.000 2.195 51 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 51 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 51 G C 0.530 175.246 174.900 -0.308 0.000 0.990 51 G CA 0.270 45.402 45.100 0.053 0.000 0.639 51 G HN 0.537 nan 8.290 nan 0.000 0.514 52 L N 1.360 122.253 121.223 -0.550 0.000 2.046 52 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 52 L C 2.841 179.328 176.870 -0.638 0.000 1.077 52 L CA 2.688 56.901 54.840 -1.045 0.000 0.747 52 L CB -0.450 41.210 42.059 -0.664 0.000 0.896 52 L HN 0.259 nan 8.230 nan 0.000 0.432 53 V N -0.130 119.464 119.914 -0.533 0.000 2.568 53 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 53 V C 2.613 178.300 176.094 -0.679 0.000 1.072 53 V CA 2.068 64.061 62.300 -0.510 0.000 1.084 53 V CB -0.801 30.626 31.823 -0.660 0.000 0.676 53 V HN 0.539 nan 8.190 nan 0.000 0.469 54 K N -0.161 119.744 120.400 -0.825 0.000 2.001 54 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 54 K C 2.272 178.554 176.600 -0.529 0.000 1.048 54 K CA 1.401 57.053 56.287 -1.059 0.000 0.932 54 K CB -0.127 32.039 32.500 -0.556 0.000 0.715 54 K HN 0.298 nan 8.250 nan 0.000 0.437 55 E N 0.777 120.748 120.200 -0.381 0.000 2.058 55 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 55 E C 2.086 178.620 176.600 -0.111 0.000 0.997 55 E CA 0.981 57.253 56.400 -0.214 0.000 0.801 55 E CB -0.248 29.287 29.700 -0.276 0.000 0.746 55 E HN 0.189 nan 8.360 nan 0.000 0.450 56 L N 0.765 121.917 121.223 -0.119 0.000 1.970 56 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 56 L C 2.434 179.360 176.870 0.093 0.000 1.071 56 L CA 2.094 57.026 54.840 0.152 0.000 0.751 56 L CB -1.347 40.832 42.059 0.200 0.000 0.889 56 L HN 0.061 nan 8.230 nan 0.000 0.432 57 A N -0.874 121.896 122.820 -0.084 0.000 1.908 57 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 57 A C 2.022 179.560 177.584 -0.077 0.000 1.181 57 A CA 2.021 54.002 52.037 -0.093 0.000 0.627 57 A CB -0.744 18.157 19.000 -0.166 0.000 0.818 57 A HN 0.455 nan 8.150 nan 0.000 0.445 58 D N -0.205 120.131 120.400 -0.108 0.000 2.219 58 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 58 D C 2.088 178.337 176.300 -0.085 0.000 0.970 58 D CA 1.334 55.283 54.000 -0.085 0.000 0.851 58 D CB -0.263 40.504 40.800 -0.056 0.000 0.943 58 D HN 0.455 nan 8.370 nan 0.000 0.488 59 A N -0.141 122.656 122.820 -0.038 0.000 1.970 59 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 59 A C 1.940 179.387 177.584 -0.228 0.000 1.170 59 A CA 0.427 52.475 52.037 0.017 0.000 0.645 59 A CB -0.588 18.592 19.000 0.300 0.000 0.816 59 A HN 0.206 nan 8.150 nan 0.000 0.447 60 F N 0.870 120.414 119.950 -0.677 0.000 2.098 60 F HA -0.031 4.496 4.527 -0.000 0.000 0.294 60 F C 1.905 177.461 175.800 -0.407 0.000 1.107 60 F CA 1.290 58.729 58.000 -0.935 0.000 1.234 60 F CB -0.352 38.235 39.000 -0.689 0.000 1.002 60 F HN 0.148 nan 8.300 nan 0.000 0.472 61 I N 0.451 120.779 120.570 -0.403 0.000 2.248 61 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 61 I C 2.625 178.439 176.117 -0.505 0.000 1.107 61 I CA 1.354 62.229 61.300 -0.707 0.000 1.373 61 I CB -0.644 36.942 38.000 -0.691 0.000 1.055 61 I HN 0.122 nan 8.210 nan 0.000 0.418 62 K N 1.066 121.270 120.400 -0.326 0.000 1.991 62 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 62 K C 2.197 178.686 176.600 -0.186 0.000 1.049 62 K CA 2.090 58.255 56.287 -0.204 0.000 0.932 62 K CB -0.277 32.160 32.500 -0.106 0.000 0.717 62 K HN 0.179 nan 8.250 nan 0.000 0.441 63 S N 0.926 116.504 115.700 -0.203 0.000 2.447 63 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 63 S C 1.716 176.210 174.600 -0.178 0.000 1.006 63 S CA 0.864 58.984 58.200 -0.133 0.000 0.957 63 S CB 0.063 63.241 63.200 -0.037 0.000 0.773 63 S HN 0.265 nan 8.310 nan 0.000 0.507 64 K N 0.597 120.811 120.400 -0.310 0.000 2.186 64 K HA 0.148 4.467 4.320 -0.000 0.000 0.202 64 K C 1.936 178.482 176.600 -0.089 0.000 1.052 64 K CA 0.621 56.782 56.287 -0.210 0.000 0.965 64 K CB -0.236 32.118 32.500 -0.244 0.000 0.746 64 K HN 0.253 nan 8.250 nan 0.000 0.457 65 V N 1.674 121.513 119.914 -0.125 0.000 2.426 65 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 65 V C 2.093 178.146 176.094 -0.069 0.000 1.036 65 V CA 1.383 63.631 62.300 -0.086 0.000 1.044 65 V CB -0.285 31.454 31.823 -0.140 0.000 0.688 65 V HN 0.310 nan 8.190 nan 0.000 0.462 66 D N -0.208 120.144 120.400 -0.081 0.000 2.315 66 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 66 D C 1.696 177.978 176.300 -0.031 0.000 0.977 66 D CA 1.579 55.550 54.000 -0.049 0.000 0.894 66 D CB 0.372 41.146 40.800 -0.043 0.000 0.910 66 D HN 0.474 nan 8.370 nan 0.000 0.490 67 S N -1.932 113.747 115.700 -0.035 0.000 4.337 67 S HA 0.567 5.037 4.470 -0.000 0.000 0.207 67 S C 0.638 175.229 174.600 -0.016 0.000 1.031 67 S CA 0.088 58.277 58.200 -0.018 0.000 1.792 67 S CB 0.692 63.884 63.200 -0.014 0.000 0.767 67 S HN 0.173 nan 8.310 nan 0.000 0.736 73 K N 1.183 121.680 120.400 0.162 0.000 2.139 73 K HA 0.859 5.179 4.320 -0.000 0.000 0.243 73 K C -1.523 175.211 176.600 0.223 0.000 0.983 73 K CA -1.299 55.039 56.287 0.086 0.000 0.890 73 K CB 2.366 34.895 32.500 0.048 0.000 1.090 73 K HN 0.515 nan 8.250 nan 0.000 0.445 74 V N 1.594 121.610 119.914 0.171 0.000 2.443 74 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 74 V C -0.760 175.453 176.094 0.199 0.000 1.021 74 V CA -0.942 61.475 62.300 0.196 0.000 0.848 74 V CB 1.379 33.303 31.823 0.167 0.000 0.998 74 V HN 0.889 nan 8.190 nan 0.000 0.424 75 A N 4.664 127.567 122.820 0.138 0.000 2.301 75 A HA 0.733 5.053 4.320 -0.000 0.000 0.312 75 A C -1.210 176.483 177.584 0.182 0.000 1.182 75 A CA -0.439 51.639 52.037 0.069 0.000 0.826 75 A CB 0.716 19.684 19.000 -0.053 0.000 1.134 75 A HN 0.992 nan 8.150 nan 0.000 0.501 76 W N 3.592 124.871 121.300 -0.034 0.000 2.417 76 W HA 0.645 5.305 4.660 0.000 0.000 0.315 76 W C -2.076 174.393 176.519 -0.083 0.000 1.045 76 W CA -1.368 56.013 57.345 0.060 0.000 1.221 76 W CB 0.449 30.044 29.460 0.226 0.000 1.309 76 W HN 0.554 nan 8.180 nan 0.000 0.453 77 Y N 5.242 125.452 120.300 -0.151 0.000 2.328 77 Y HA 0.248 4.798 4.550 -0.000 0.000 0.337 77 Y C 0.733 176.422 175.900 -0.351 0.000 1.008 77 Y CA -0.650 57.274 58.100 -0.294 0.000 1.129 77 Y CB 1.370 39.779 38.460 -0.084 0.000 1.185 77 Y HN 0.332 nan 8.280 nan 0.000 0.476 78 K N 3.394 123.548 120.400 -0.410 0.000 2.349 78 K HA 0.426 4.746 4.320 -0.000 0.000 0.289 78 K C -0.899 175.798 176.600 0.162 0.000 1.064 78 K CA 0.023 56.215 56.287 -0.159 0.000 0.947 78 K CB 0.187 32.498 32.500 -0.316 0.000 1.007 78 K HN 0.776 nan 8.250 nan 0.000 0.478 79 S N 2.317 118.174 115.700 0.262 0.000 2.542 79 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 79 S C -1.092 173.618 174.600 0.183 0.000 1.148 79 S CA -1.254 57.050 58.200 0.173 0.000 0.886 79 S CB 0.996 64.249 63.200 0.088 0.000 1.109 79 S HN 0.718 nan 8.310 nan 0.000 0.458 80 D N 1.229 121.698 120.400 0.116 0.000 2.393 80 D HA 0.271 4.911 4.640 -0.000 0.000 0.246 80 D C 1.235 177.607 176.300 0.120 0.000 1.275 80 D CA -0.119 53.966 54.000 0.141 0.000 0.979 80 D CB -0.441 40.416 40.800 0.097 0.000 1.101 80 D HN 0.423 nan 8.370 nan 0.000 0.505 81 T N -0.138 114.510 114.554 0.157 0.000 2.665 81 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 81 T C 1.801 176.523 174.700 0.037 0.000 1.035 81 T CA 2.420 64.592 62.100 0.120 0.000 1.151 81 T CB -0.613 68.339 68.868 0.141 0.000 0.862 81 T HN 0.553 nan 8.240 nan 0.000 0.438 82 T N 1.729 116.291 114.554 0.013 0.000 2.746 82 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 82 T C 2.172 176.819 174.700 -0.088 0.000 1.039 82 T CA 1.171 63.255 62.100 -0.026 0.000 1.142 82 T CB -0.482 68.371 68.868 -0.026 0.000 0.866 82 T HN 0.210 nan 8.240 nan 0.000 0.444 83 V N 1.364 121.189 119.914 -0.148 0.000 2.379 83 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 83 V C 2.774 178.576 176.094 -0.487 0.000 1.044 83 V CA 1.793 63.871 62.300 -0.369 0.000 1.036 83 V CB -1.291 30.271 31.823 -0.435 0.000 0.664 83 V HN 0.483 nan 8.190 nan 0.000 0.453 84 T N 0.686 115.110 114.554 -0.216 0.000 2.665 84 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 84 T C 1.821 176.525 174.700 0.006 0.000 1.035 84 T CA 2.031 64.114 62.100 -0.028 0.000 1.151 84 T CB -0.340 68.584 68.868 0.093 0.000 0.862 84 T HN 0.362 nan 8.240 nan 0.000 0.438 85 I N 1.317 121.879 120.570 -0.015 0.000 2.394 85 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 85 I C 2.359 178.479 176.117 0.005 0.000 1.136 85 I CA 0.807 62.114 61.300 0.011 0.000 1.425 85 I CB -0.353 37.653 38.000 0.010 0.000 1.079 85 I HN 0.198 nan 8.210 nan 0.000 0.425 86 N N 0.235 118.900 118.700 -0.059 0.000 2.188 86 N HA -0.182 4.557 4.740 -0.000 0.000 0.184 86 N C 1.821 177.369 175.510 0.062 0.000 1.018 86 N CA 1.383 54.408 53.050 -0.042 0.000 0.858 86 N CB -0.295 38.120 38.487 -0.120 0.000 0.989 86 N HN 0.302 nan 8.380 nan 0.000 0.426 87 Y N 1.497 121.783 120.300 -0.024 0.000 2.200 87 Y HA 0.029 4.579 4.550 -0.000 0.000 0.290 87 Y C 2.399 178.269 175.900 -0.050 0.000 1.137 87 Y CA 0.266 58.329 58.100 -0.063 0.000 1.163 87 Y CB -0.936 37.469 38.460 -0.091 0.000 0.988 87 Y HN -0.018 nan 8.280 nan 0.000 0.518 88 L N -0.133 121.181 121.223 0.153 0.000 2.083 88 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 88 L C 2.494 179.400 176.870 0.059 0.000 1.083 88 L CA 1.666 56.558 54.840 0.087 0.000 0.752 88 L CB -0.484 41.622 42.059 0.079 0.000 0.899 88 L HN 0.127 nan 8.230 nan 0.000 0.433 89 K N 0.036 120.470 120.400 0.058 0.000 2.057 89 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 89 K C 1.049 177.667 176.600 0.029 0.000 1.050 89 K CA 1.497 57.806 56.287 0.037 0.000 0.935 89 K CB 0.134 32.649 32.500 0.026 0.000 0.715 89 K HN 0.254 nan 8.250 nan 0.000 0.439 90 D N -0.487 119.937 120.400 0.041 0.000 2.325 90 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 90 D C 0.536 176.834 176.300 -0.004 0.000 1.096 90 D CA 0.735 54.748 54.000 0.022 0.000 0.844 90 D CB 0.587 41.410 40.800 0.038 0.000 0.925 90 D HN 0.501 nan 8.370 nan 0.000 0.513 91 G N 1.718 110.518 108.800 -0.000 0.000 2.225 91 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 91 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 91 G C 1.080 175.927 174.900 -0.089 0.000 1.024 91 G CA 0.052 45.136 45.100 -0.027 0.000 0.784 91 G HN 0.320 nan 8.290 nan 0.000 0.507 92 I N -0.390 120.093 120.570 -0.145 0.000 2.439 92 I HA 0.054 4.224 4.170 -0.000 0.000 0.251 92 I C 1.751 177.601 176.117 -0.445 0.000 1.139 92 I CA 1.905 62.974 61.300 -0.384 0.000 1.438 92 I CB -1.050 36.535 38.000 -0.692 0.000 1.085 92 I HN 0.462 nan 8.210 nan 0.000 0.427 93 V N -2.791 116.987 119.914 -0.227 0.000 3.074 93 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 93 V C 0.444 176.539 176.094 0.002 0.000 1.117 93 V CA -0.739 61.501 62.300 -0.099 0.000 1.014 93 V CB 2.430 34.262 31.823 0.015 0.000 1.057 93 V HN -0.019 nan 8.190 nan 0.000 0.438 94 D N 0.528 120.950 120.400 0.037 0.000 2.323 94 D HA 0.166 4.805 4.640 -0.000 0.000 0.218 94 D C 0.672 177.016 176.300 0.073 0.000 0.973 94 D CA 1.692 55.717 54.000 0.043 0.000 0.890 94 D CB 1.338 42.155 40.800 0.028 0.000 1.011 94 D HN 0.697 nan 8.370 nan 0.000 0.499 95 V N -2.687 117.284 119.914 0.095 0.000 3.160 95 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 95 V C -0.366 175.820 176.094 0.154 0.000 1.181 95 V CA -0.938 61.442 62.300 0.132 0.000 1.047 95 V CB 1.994 33.921 31.823 0.173 0.000 1.068 95 V HN 0.053 nan 8.190 nan 0.000 0.441 96 G N 0.871 109.763 108.800 0.153 0.000 2.753 96 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 96 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 96 G C -1.407 173.551 174.900 0.097 0.000 1.437 96 G CA -0.701 44.489 45.100 0.149 0.000 1.094 96 G HN 0.837 nan 8.290 nan 0.000 0.540 97 I N 2.781 123.397 120.570 0.076 0.000 2.304 97 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 97 I C 0.717 176.697 176.117 -0.229 0.000 1.018 97 I CA -0.428 60.825 61.300 -0.079 0.000 1.260 97 I CB 1.458 39.428 38.000 -0.049 0.000 1.390 97 I HN 0.573 nan 8.210 nan 0.000 0.475 98 T N 1.869 116.233 114.554 -0.317 0.000 2.949 98 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 98 T C -0.362 174.007 174.700 -0.551 0.000 1.034 98 T CA -0.512 61.408 62.100 -0.301 0.000 1.018 98 T CB 1.485 70.301 68.868 -0.087 0.000 1.135 98 T HN 0.365 nan 8.240 nan 0.000 0.532 99 Y N -0.089 120.209 120.300 -0.003 0.000 2.672 99 Y HA 0.606 5.156 4.550 -0.000 0.000 0.272 99 Y C 0.805 176.710 175.900 0.008 0.000 1.055 99 Y CA -0.860 57.238 58.100 -0.004 0.000 1.151 99 Y CB 0.674 39.160 38.460 0.044 0.000 1.190 99 Y HN 0.700 nan 8.280 nan 0.000 0.574 100 S N 0.596 116.327 115.700 0.053 0.000 2.461 100 S HA 0.326 4.796 4.470 -0.000 0.000 0.216 100 S C -2.385 172.158 174.600 -0.095 0.000 1.201 100 S CA -1.261 56.946 58.200 0.010 0.000 1.171 100 S CB 0.895 64.115 63.200 0.032 0.000 1.169 100 S HN -0.040 nan 8.310 nan 0.000 0.456 101 P HA -0.136 nan 4.420 nan 0.000 0.217 101 P C 1.487 178.676 177.300 -0.185 0.000 1.151 101 P CA 0.958 63.903 63.100 -0.260 0.000 0.849 101 P CB 0.190 31.750 31.700 -0.234 0.000 0.787 102 V N -0.156 119.689 119.914 -0.114 0.000 2.358 102 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 102 V C 2.435 178.473 176.094 -0.092 0.000 1.047 102 V CA 2.186 64.429 62.300 -0.094 0.000 1.035 102 V CB -1.717 30.070 31.823 -0.060 0.000 0.658 102 V HN 0.102 nan 8.190 nan 0.000 0.452 103 A N -0.373 122.404 122.820 -0.071 0.000 1.933 103 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 103 A C 2.146 179.683 177.584 -0.078 0.000 1.175 103 A CA 1.858 53.863 52.037 -0.055 0.000 0.628 103 A CB -0.421 18.565 19.000 -0.023 0.000 0.814 103 A HN 0.620 nan 8.150 nan 0.000 0.444 104 E N -0.706 119.426 120.200 -0.114 0.000 2.031 104 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 104 E C 2.290 178.802 176.600 -0.146 0.000 0.994 104 E CA 1.280 57.597 56.400 -0.139 0.000 0.800 104 E CB -0.193 29.372 29.700 -0.224 0.000 0.752 104 E HN 0.615 nan 8.360 nan 0.000 0.447 105 R N 0.911 121.313 120.500 -0.164 0.000 2.091 105 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 105 R C 2.179 178.379 176.300 -0.167 0.000 1.136 105 R CA 1.468 57.474 56.100 -0.157 0.000 0.959 105 R CB -0.259 29.953 30.300 -0.147 0.000 0.856 105 R HN 0.192 nan 8.270 nan 0.000 0.437 106 I N 0.970 121.434 120.570 -0.177 0.000 2.315 106 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 106 I C 2.499 178.426 176.117 -0.316 0.000 1.117 106 I CA 1.323 62.452 61.300 -0.284 0.000 1.404 106 I CB -0.320 37.549 38.000 -0.218 0.000 1.071 106 I HN 0.346 nan 8.210 nan 0.000 0.419 107 S N 1.276 116.902 115.700 -0.123 0.000 2.382 107 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 107 S C 1.974 176.557 174.600 -0.028 0.000 1.027 107 S CA 0.967 59.158 58.200 -0.016 0.000 0.991 107 S CB -0.705 62.495 63.200 -0.001 0.000 0.823 107 S HN 0.421 nan 8.310 nan 0.000 0.469 108 I N 1.590 122.111 120.570 -0.081 0.000 2.353 108 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 108 I C 2.786 178.860 176.117 -0.073 0.000 1.119 108 I CA 1.258 62.518 61.300 -0.067 0.000 1.417 108 I CB -0.261 37.685 38.000 -0.090 0.000 1.078 108 I HN 0.334 nan 8.210 nan 0.000 0.421 109 K N 0.268 120.581 120.400 -0.145 0.000 2.147 109 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 109 K C 1.894 178.451 176.600 -0.072 0.000 1.049 109 K CA 1.347 57.546 56.287 -0.148 0.000 0.936 109 K CB -0.017 32.340 32.500 -0.240 0.000 0.722 109 K HN 0.378 nan 8.250 nan 0.000 0.446 110 H N -0.997 118.059 119.070 -0.022 0.000 2.551 110 H HA 0.103 4.659 4.556 -0.000 0.000 0.266 110 H C 1.270 176.590 175.328 -0.012 0.000 0.977 110 H CA 0.908 56.946 56.048 -0.016 0.000 1.163 110 H CB 0.582 30.335 29.762 -0.015 0.000 1.381 110 H HN 0.542 nan 8.280 nan 0.000 0.581 111 G N 0.667 109.522 108.800 0.091 0.000 2.159 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 111 G C 1.245 176.176 174.900 0.052 0.000 0.977 111 G CA 0.515 45.647 45.100 0.053 0.000 0.652 111 G HN 0.456 nan 8.290 nan 0.000 0.531 112 I N 0.424 121.037 120.570 0.072 0.000 2.406 112 I HA 0.046 4.215 4.170 -0.000 0.000 0.249 112 I C 1.281 177.424 176.117 0.043 0.000 1.122 112 I CA 1.218 62.553 61.300 0.058 0.000 1.431 112 I CB 0.001 38.045 38.000 0.074 0.000 1.087 112 I HN 0.222 nan 8.210 nan 0.000 0.424 113 S N 0.016 115.735 115.700 0.031 0.000 2.568 113 S HA 0.323 4.793 4.470 -0.000 0.000 0.302 113 S C -0.326 174.281 174.600 0.012 0.000 1.082 113 S CA -0.813 57.401 58.200 0.024 0.000 1.009 113 S CB 1.971 65.175 63.200 0.008 0.000 1.069 113 S HN 0.040 nan 8.310 nan 0.000 0.500 114 E N 1.302 121.517 120.200 0.024 0.000 2.373 114 E HA 0.210 4.559 4.350 -0.000 0.000 0.263 114 E C -0.263 176.318 176.600 -0.031 0.000 1.073 114 E CA -0.042 56.368 56.400 0.016 0.000 0.894 114 E CB 1.248 30.983 29.700 0.058 0.000 1.008 114 E HN 0.432 nan 8.360 nan 0.000 0.420 115 S N 2.029 117.701 115.700 -0.047 0.000 2.489 115 S HA 0.494 4.964 4.470 -0.000 0.000 0.291 115 S C -2.034 172.495 174.600 -0.119 0.000 1.151 115 S CA -1.190 56.953 58.200 -0.096 0.000 1.082 115 S CB 0.710 63.867 63.200 -0.072 0.000 1.019 115 S HN 0.315 nan 8.310 nan 0.000 0.492 116 P HA 0.486 nan 4.420 nan 0.000 0.307 116 P C -0.787 176.208 177.300 -0.508 0.000 1.307 116 P CA -0.639 62.281 63.100 -0.301 0.000 0.814 116 P CB 1.028 32.568 31.700 -0.267 0.000 1.311 117 S N -0.926 114.540 115.700 -0.390 0.000 2.645 117 S HA 0.407 4.877 4.470 -0.000 0.000 0.266 117 S C -0.797 173.536 174.600 -0.446 0.000 1.258 117 S CA -0.336 57.665 58.200 -0.331 0.000 0.990 117 S CB -0.060 63.025 63.200 -0.191 0.000 0.967 117 S HN 0.363 nan 8.310 nan 0.000 0.556 118 Y N -0.201 120.143 120.300 0.073 0.000 2.331 118 Y HA 0.369 4.918 4.550 -0.000 0.000 0.334 118 Y C -0.528 175.357 175.900 -0.025 0.000 0.960 118 Y CA -1.047 57.073 58.100 0.033 0.000 1.130 118 Y CB 0.794 39.233 38.460 -0.036 0.000 1.164 118 Y HN 0.718 nan 8.280 nan 0.000 0.458 119 Y N 2.841 123.076 120.300 -0.107 0.000 2.605 119 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 119 Y C 0.765 176.462 175.900 -0.338 0.000 1.111 119 Y CA -0.470 57.307 58.100 -0.539 0.000 1.422 119 Y CB 0.704 38.946 38.460 -0.365 0.000 1.193 119 Y HN 0.817 nan 8.280 nan 0.000 0.526 120 A N 6.018 128.777 122.820 -0.101 0.000 1.887 120 A HA 0.298 4.618 4.320 -0.000 0.000 0.210 120 A C -0.265 177.351 177.584 0.052 0.000 1.221 120 A CA 1.147 53.141 52.037 -0.072 0.000 0.635 120 A CB -0.045 18.880 19.000 -0.124 0.000 0.881 120 A HN 0.749 nan 8.150 nan 0.000 0.456 121 F N -3.396 116.519 119.950 -0.059 0.000 2.817 121 F HA 0.728 5.255 4.527 -0.000 0.000 0.317 121 F C -1.004 174.792 175.800 -0.006 0.000 1.168 121 F CA -1.521 56.431 58.000 -0.080 0.000 0.911 121 F CB 0.962 39.877 39.000 -0.141 0.000 1.337 121 F HN -0.134 nan 8.300 nan 0.000 0.464 122 R N 1.330 121.990 120.500 0.266 0.000 2.409 122 R HA 0.397 4.737 4.340 -0.000 0.000 0.313 122 R C -1.589 174.759 176.300 0.079 0.000 0.953 122 R CA -0.764 55.395 56.100 0.100 0.000 0.849 122 R CB 1.598 31.922 30.300 0.040 0.000 1.171 122 R HN 0.749 nan 8.270 nan 0.000 0.458 123 D N 0.744 121.131 120.400 -0.021 0.000 2.440 123 D HA 0.304 4.944 4.640 -0.000 0.000 0.258 123 D C -0.985 175.002 176.300 -0.523 0.000 1.092 123 D CA -0.374 53.663 54.000 0.061 0.000 1.016 123 D CB 0.928 41.886 40.800 0.264 0.000 1.141 123 D HN 0.461 nan 8.370 nan 0.000 0.552 124 H N -0.312 118.806 119.070 0.080 0.000 2.771 124 H HA 0.421 4.976 4.556 -0.000 0.000 0.361 124 H C -0.772 174.542 175.328 -0.023 0.000 1.108 124 H CA -0.631 55.424 56.048 0.012 0.000 1.201 124 H CB 0.850 30.629 29.762 0.028 0.000 1.681 124 H HN 0.156 nan 8.280 nan 0.000 0.534 128 I N 1.909 122.648 120.570 0.281 0.000 2.846 128 I HA 1.129 5.299 4.170 -0.000 0.000 0.307 128 I C 0.115 176.401 176.117 0.282 0.000 1.053 128 I CA -0.041 61.395 61.300 0.227 0.000 1.050 128 I CB 2.115 40.164 38.000 0.081 0.000 1.239 128 I HN 0.700 nan 8.210 nan 0.000 0.439 129 G N 1.757 110.687 108.800 0.218 0.000 2.645 129 G HA2 0.682 4.642 3.960 -0.000 0.000 0.292 129 G HA3 0.682 4.642 3.960 -0.000 0.000 0.292 129 G C -3.302 171.530 174.900 -0.114 0.000 1.415 129 G CA -1.309 43.693 45.100 -0.164 0.000 0.785 129 G HN 0.608 nan 8.290 nan 0.000 0.483 130 P HA 0.258 nan 4.420 nan 0.000 0.272 130 P C -2.186 175.106 177.300 -0.012 0.000 1.223 130 P CA -1.071 61.955 63.100 -0.124 0.000 0.784 130 P CB 1.766 33.379 31.700 -0.145 0.000 0.923 131 P HA -0.163 nan 4.420 nan 0.000 0.218 131 P C 1.733 179.069 177.300 0.060 0.000 1.148 131 P CA 1.762 64.879 63.100 0.029 0.000 0.822 131 P CB -0.349 31.353 31.700 0.004 0.000 0.784 132 S N -1.461 114.260 115.700 0.035 0.000 2.442 132 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 132 S C 1.108 175.752 174.600 0.072 0.000 1.007 132 S CA 0.749 58.974 58.200 0.042 0.000 0.965 132 S CB -1.467 61.746 63.200 0.021 0.000 0.773 132 S HN 0.099 nan 8.310 nan 0.000 0.504 133 N N 2.099 120.858 118.700 0.099 0.000 2.669 133 N HA -0.101 4.639 4.740 -0.000 0.000 0.266 133 N C -1.452 174.135 175.510 0.128 0.000 1.024 133 N CA 0.831 53.972 53.050 0.151 0.000 0.766 133 N CB -0.683 37.930 38.487 0.209 0.000 0.898 133 N HN 0.348 nan 8.380 nan 0.000 0.548 134 P HA -0.121 nan 4.420 nan 0.000 0.220 134 P C 0.919 178.246 177.300 0.045 0.000 1.148 134 P CA 1.630 64.783 63.100 0.088 0.000 0.803 134 P CB -0.053 31.701 31.700 0.092 0.000 0.782 135 A N 0.030 122.883 122.820 0.056 0.000 2.206 135 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 135 A C 0.961 178.480 177.584 -0.109 0.000 1.158 135 A CA 0.297 52.255 52.037 -0.132 0.000 0.761 135 A CB -0.959 17.784 19.000 -0.429 0.000 0.801 135 A HN 0.126 nan 8.150 nan 0.000 0.473 136 K N -0.664 119.714 120.400 -0.037 0.000 3.148 136 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 136 K C -0.752 175.816 176.600 -0.053 0.000 0.996 136 K CA 0.387 56.660 56.287 -0.023 0.000 0.737 136 K CB -1.947 30.543 32.500 -0.018 0.000 1.308 136 K HN 0.548 nan 8.250 nan 0.000 0.470 137 L N 0.748 121.899 121.223 -0.121 0.000 2.416 137 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 137 L C 0.928 177.811 176.870 0.022 0.000 1.161 137 L CA -0.038 54.722 54.840 -0.133 0.000 0.845 137 L CB 1.299 43.144 42.059 -0.357 0.000 1.119 137 L HN 0.148 nan 8.230 nan 0.000 0.464 138 S N 1.454 117.179 115.700 0.041 0.000 2.433 138 S HA 0.356 4.826 4.470 -0.000 0.000 0.310 138 S C 1.206 175.870 174.600 0.107 0.000 1.097 138 S CA -0.265 57.983 58.200 0.081 0.000 1.103 138 S CB 1.531 64.758 63.200 0.045 0.000 0.992 138 S HN 0.814 nan 8.310 nan 0.000 0.469 139 G N 3.446 112.331 108.800 0.141 0.000 2.550 139 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 139 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 139 G C 0.858 175.809 174.900 0.084 0.000 1.113 139 G CA 1.205 46.381 45.100 0.128 0.000 0.748 139 G HN 0.782 nan 8.290 nan 0.000 0.585 140 D N 0.374 120.811 120.400 0.062 0.000 2.323 140 D HA 0.060 4.700 4.640 -0.000 0.000 0.209 140 D C 1.510 177.835 176.300 0.042 0.000 0.973 140 D CA 0.179 54.206 54.000 0.045 0.000 0.874 140 D CB -0.052 40.768 40.800 0.033 0.000 0.930 140 D HN 0.185 nan 8.370 nan 0.000 0.521 141 S N 1.231 116.958 115.700 0.045 0.000 2.559 141 S HA -0.059 4.411 4.470 -0.000 0.000 0.282 141 S C 0.301 174.926 174.600 0.042 0.000 1.336 141 S CA -0.191 58.031 58.200 0.036 0.000 1.037 141 S CB 1.055 64.272 63.200 0.029 0.000 0.853 141 S HN 0.195 nan 8.310 nan 0.000 0.523 142 D N 0.097 120.516 120.400 0.031 0.000 2.362 142 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 142 D C 1.214 177.541 176.300 0.046 0.000 1.132 142 D CA -0.501 53.518 54.000 0.032 0.000 0.907 142 D CB 0.586 41.395 40.800 0.015 0.000 1.195 142 D HN 0.349 nan 8.370 nan 0.000 0.429 143 I N 3.919 124.521 120.570 0.053 0.000 2.264 143 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 143 I C 2.102 178.272 176.117 0.089 0.000 1.111 143 I CA 1.987 63.342 61.300 0.092 0.000 1.382 143 I CB -0.479 37.559 38.000 0.063 0.000 1.060 143 I HN 0.538 nan 8.210 nan 0.000 0.418 144 A N -0.272 122.543 122.820 -0.008 0.000 1.902 144 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 144 A C 1.410 179.009 177.584 0.026 0.000 1.181 144 A CA 1.397 53.409 52.037 -0.042 0.000 0.623 144 A CB -0.850 18.110 19.000 -0.066 0.000 0.818 144 A HN 0.483 nan 8.150 nan 0.000 0.443 148 S N 0.721 116.471 115.700 0.082 0.000 2.368 148 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 148 S C 1.225 175.852 174.600 0.046 0.000 1.030 148 S CA 1.222 59.466 58.200 0.073 0.000 0.999 148 S CB -0.208 63.007 63.200 0.026 0.000 0.844 148 S HN 0.239 nan 8.310 nan 0.000 0.459 152 D N 2.177 122.526 120.400 -0.085 0.000 2.117 152 D HA -0.008 4.631 4.640 -0.000 0.000 0.197 152 D C 1.985 178.141 176.300 -0.239 0.000 0.987 152 D CA 1.597 55.526 54.000 -0.118 0.000 0.829 152 D CB -0.403 40.403 40.800 0.009 0.000 0.961 152 D HN 0.462 nan 8.370 nan 0.000 0.460 153 A N 0.869 123.537 122.820 -0.254 0.000 1.930 153 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 153 A C 2.282 179.667 177.584 -0.331 0.000 1.175 153 A CA 1.861 53.754 52.037 -0.239 0.000 0.627 153 A CB -0.528 18.347 19.000 -0.207 0.000 0.815 153 A HN 0.231 nan 8.150 nan 0.000 0.443 154 A N -0.440 122.036 122.820 -0.573 0.000 1.898 154 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 154 A C 1.930 179.143 177.584 -0.618 0.000 1.181 154 A CA 1.488 53.050 52.037 -0.792 0.000 0.620 154 A CB -0.366 17.568 19.000 -1.778 0.000 0.819 154 A HN 0.414 nan 8.150 nan 0.000 0.442 155 E N 0.071 119.916 120.200 -0.591 0.000 2.110 155 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 155 E C 2.264 178.768 176.600 -0.159 0.000 0.988 155 E CA 1.176 57.402 56.400 -0.290 0.000 0.804 155 E CB -0.475 29.027 29.700 -0.329 0.000 0.745 155 E HN 0.577 nan 8.360 nan 0.000 0.458 156 A N 0.372 123.090 122.820 -0.170 0.000 1.969 156 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 156 A C 2.003 179.542 177.584 -0.074 0.000 1.169 156 A CA 1.480 53.458 52.037 -0.099 0.000 0.635 156 A CB -0.751 18.193 19.000 -0.093 0.000 0.810 156 A HN 0.318 nan 8.150 nan 0.000 0.445 157 G N 0.408 109.151 108.800 -0.097 0.000 2.309 157 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.286 157 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.286 157 G C 0.108 174.991 174.900 -0.029 0.000 1.002 157 G CA 0.821 45.890 45.100 -0.051 0.000 0.786 157 G HN 1.097 nan 8.290 nan 0.000 0.511 158 N N -0.006 118.672 118.700 -0.036 0.000 2.610 158 N HA 0.297 5.036 4.740 -0.000 0.000 0.309 158 N C 0.108 175.606 175.510 -0.020 0.000 1.536 158 N CA 0.371 53.408 53.050 -0.021 0.000 0.954 158 N CB 0.164 38.639 38.487 -0.021 0.000 1.310 158 N HN 0.558 nan 8.380 nan 0.000 0.502 159 T N -2.715 111.829 114.554 -0.017 0.000 2.916 159 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 159 T C -0.754 173.948 174.700 0.003 0.000 1.064 159 T CA -0.728 61.367 62.100 -0.009 0.000 1.011 159 T CB 2.541 71.402 68.868 -0.012 0.000 1.152 159 T HN -0.002 nan 8.240 nan 0.000 0.510 160 K N 2.628 123.033 120.400 0.009 0.000 2.535 160 K HA 0.556 4.875 4.320 -0.000 0.000 0.253 160 K C -2.520 174.091 176.600 0.018 0.000 0.953 160 K CA -2.124 54.170 56.287 0.012 0.000 0.863 160 K CB 1.104 33.609 32.500 0.008 0.000 1.111 160 K HN 0.557 nan 8.250 nan 0.000 0.431 161 P HA 0.398 nan 4.420 nan 0.000 0.279 161 P C -2.684 174.635 177.300 0.032 0.000 1.282 161 P CA -1.547 61.566 63.100 0.022 0.000 0.788 161 P CB 0.154 31.865 31.700 0.018 0.000 1.139 162 P HA 0.026 nan 4.420 nan 0.000 0.272 162 P C -0.267 177.071 177.300 0.063 0.000 1.223 162 P CA 0.025 63.144 63.100 0.032 0.000 0.784 162 P CB 0.427 32.149 31.700 0.037 0.000 0.923 163 V N 4.646 124.578 119.914 0.029 0.000 2.439 163 V HA 0.171 4.291 4.120 -0.000 0.000 0.271 163 V C 1.063 177.222 176.094 0.108 0.000 1.040 163 V CA 0.314 62.653 62.300 0.064 0.000 1.002 163 V CB -0.685 31.068 31.823 -0.117 0.000 1.000 163 V HN 0.516 nan 8.190 nan 0.000 0.477 164 R N 3.790 124.453 120.500 0.271 0.000 2.795 164 R HA 0.605 4.945 4.340 -0.000 0.000 0.275 164 R C -1.431 175.175 176.300 0.511 0.000 0.981 164 R CA -0.688 55.645 56.100 0.388 0.000 0.917 164 R CB 2.698 33.165 30.300 0.278 0.000 1.202 164 R HN 0.589 nan 8.270 nan 0.000 0.469 165 F N 2.611 122.840 119.950 0.465 0.000 2.493 165 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 165 F C -1.139 174.830 175.800 0.282 0.000 1.126 165 F CA -0.920 57.347 58.000 0.446 0.000 0.937 165 F CB 1.123 40.536 39.000 0.688 0.000 1.146 165 F HN 0.339 nan 8.300 nan 0.000 0.442 166 L N 5.969 126.943 121.223 -0.415 0.000 2.265 166 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 166 L C -0.414 176.212 176.870 -0.407 0.000 1.058 166 L CA -0.079 54.560 54.840 -0.335 0.000 0.809 166 L CB 0.803 42.711 42.059 -0.251 0.000 1.179 166 L HN 0.678 nan 8.230 nan 0.000 0.429 167 S N 4.253 119.819 115.700 -0.222 0.000 2.454 167 S HA 0.416 4.885 4.470 -0.000 0.000 0.306 167 S C 0.899 175.517 174.600 0.029 0.000 1.100 167 S CA -0.715 57.479 58.200 -0.010 0.000 1.087 167 S CB 1.501 64.649 63.200 -0.086 0.000 1.019 167 S HN 0.829 nan 8.310 nan 0.000 0.480 168 R N 2.545 123.112 120.500 0.111 0.000 2.237 168 R HA 0.006 4.345 4.340 -0.000 0.000 0.219 168 R C -0.166 176.228 176.300 0.157 0.000 1.080 168 R CA 0.467 56.630 56.100 0.105 0.000 0.995 168 R CB -0.381 29.987 30.300 0.113 0.000 0.875 168 R HN 0.801 nan 8.270 nan 0.000 0.462 169 Y N 1.736 122.047 120.300 0.019 0.000 3.054 169 Y HA -0.284 4.266 4.550 -0.000 0.000 0.210 169 Y C -0.324 175.571 175.900 -0.009 0.000 1.212 169 Y CA 0.858 58.966 58.100 0.013 0.000 1.118 169 Y CB -1.258 37.217 38.460 0.024 0.000 1.292 169 Y HN 0.340 nan 8.280 nan 0.000 0.533 170 D N -1.375 119.023 120.400 -0.003 0.000 2.620 170 D HA 0.173 4.813 4.640 -0.000 0.000 0.260 170 D C 0.698 176.975 176.300 -0.038 0.000 1.367 170 D CA 0.183 54.170 54.000 -0.021 0.000 0.805 170 D CB -0.034 40.781 40.800 0.025 0.000 1.096 170 D HN 0.404 nan 8.370 nan 0.000 0.488 171 K N -0.302 120.046 120.400 -0.087 0.000 3.472 171 K HA -0.190 4.130 4.320 -0.000 0.000 0.315 171 K C 0.221 176.819 176.600 -0.003 0.000 1.320 171 K CA 1.021 57.267 56.287 -0.069 0.000 0.962 171 K CB -1.780 30.681 32.500 -0.066 0.000 1.251 171 K HN 0.515 nan 8.250 nan 0.000 0.443 172 S N -0.509 115.211 115.700 0.033 0.000 2.624 172 S HA 0.519 4.989 4.470 -0.000 0.000 0.263 172 S C 1.597 176.247 174.600 0.084 0.000 1.287 172 S CA -0.210 58.035 58.200 0.075 0.000 0.990 172 S CB 1.615 64.880 63.200 0.109 0.000 0.950 172 S HN 0.265 nan 8.310 nan 0.000 0.561 173 A N 1.200 124.086 122.820 0.110 0.000 1.908 173 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 173 A C 2.268 179.953 177.584 0.169 0.000 1.181 173 A CA 2.259 54.393 52.037 0.161 0.000 0.627 173 A CB -1.995 17.095 19.000 0.150 0.000 0.818 173 A HN 0.897 nan 8.150 nan 0.000 0.445 174 T N 0.271 114.953 114.554 0.214 0.000 2.708 174 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 174 T C 1.991 176.720 174.700 0.049 0.000 1.037 174 T CA 1.626 63.806 62.100 0.134 0.000 1.146 174 T CB -0.461 68.560 68.868 0.255 0.000 0.865 174 T HN 0.660 nan 8.240 nan 0.000 0.435 175 N N 1.200 119.957 118.700 0.096 0.000 2.069 175 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 175 N C 1.735 177.273 175.510 0.047 0.000 1.031 175 N CA 1.290 54.400 53.050 0.101 0.000 0.852 175 N CB -0.551 37.966 38.487 0.050 0.000 1.018 175 N HN 0.399 nan 8.380 nan 0.000 0.423 176 I N 0.162 120.734 120.570 0.004 0.000 2.163 176 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 176 I C 2.369 178.463 176.117 -0.038 0.000 1.085 176 I CA 1.308 62.598 61.300 -0.017 0.000 1.347 176 I CB -0.293 37.710 38.000 0.005 0.000 1.044 176 I HN 0.232 nan 8.210 nan 0.000 0.408 177 K N 1.659 121.982 120.400 -0.127 0.000 2.009 177 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 177 K C 1.891 178.397 176.600 -0.156 0.000 1.049 177 K CA 2.238 58.364 56.287 -0.268 0.000 0.929 177 K CB -0.200 31.833 32.500 -0.778 0.000 0.714 177 K HN 0.475 nan 8.250 nan 0.000 0.440 178 E N 0.010 120.217 120.200 0.012 0.000 2.150 178 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 178 E C 1.860 178.626 176.600 0.278 0.000 0.985 178 E CA 1.218 57.727 56.400 0.181 0.000 0.814 178 E CB -0.538 29.543 29.700 0.635 0.000 0.752 178 E HN 0.346 nan 8.360 nan 0.000 0.466 179 A N 1.204 124.210 122.820 0.310 0.000 1.877 179 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 179 A C 2.241 180.014 177.584 0.316 0.000 1.186 179 A CA 1.701 53.972 52.037 0.390 0.000 0.620 179 A CB -0.696 18.293 19.000 -0.019 0.000 0.822 179 A HN 0.353 nan 8.150 nan 0.000 0.443 180 E N -0.292 119.963 120.200 0.091 0.000 2.058 180 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 180 E C 1.957 178.494 176.600 -0.105 0.000 0.997 180 E CA 1.289 57.691 56.400 0.004 0.000 0.801 180 E CB -0.224 29.441 29.700 -0.059 0.000 0.746 180 E HN 0.638 nan 8.360 nan 0.000 0.450 181 L N -0.816 120.216 121.223 -0.319 0.000 2.046 181 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 181 L C 2.275 178.782 176.870 -0.604 0.000 1.077 181 L CA 1.258 55.648 54.840 -0.750 0.000 0.747 181 L CB -0.505 40.584 42.059 -1.618 0.000 0.896 181 L HN 0.339 nan 8.230 nan 0.000 0.432 182 W N 0.070 121.283 121.300 -0.145 0.000 2.355 182 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 182 W C 2.447 178.934 176.519 -0.052 0.000 1.206 182 W CA 0.501 57.859 57.345 0.022 0.000 1.284 182 W CB -0.343 29.185 29.460 0.114 0.000 1.145 182 W HN 0.009 nan 8.180 nan 0.000 0.502 183 L N 0.494 121.845 121.223 0.213 0.000 2.131 183 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 183 L C 2.687 179.568 176.870 0.017 0.000 1.092 183 L CA 1.615 56.514 54.840 0.098 0.000 0.759 183 L CB -1.238 40.903 42.059 0.136 0.000 0.903 183 L HN 0.067 nan 8.230 nan 0.000 0.435 184 S N 0.854 116.534 115.700 -0.034 0.000 2.440 184 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 184 S C 1.585 176.150 174.600 -0.059 0.000 1.010 184 S CA 1.178 59.336 58.200 -0.071 0.000 0.972 184 S CB -0.677 62.440 63.200 -0.138 0.000 0.774 184 S HN 0.649 nan 8.310 nan 0.000 0.501 185 I N -2.992 117.554 120.570 -0.040 0.000 3.914 185 I HA 0.631 4.800 4.170 -0.000 0.000 0.333 185 I C 1.123 177.217 176.117 -0.039 0.000 1.449 185 I CA -0.087 61.196 61.300 -0.029 0.000 1.135 185 I CB -0.339 37.661 38.000 -0.000 0.000 1.073 185 I HN 0.280 nan 8.210 nan 0.000 0.401 186 G N 1.148 109.926 108.800 -0.036 0.000 2.160 186 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 186 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 186 G C -0.110 174.730 174.900 -0.099 0.000 1.008 186 G CA -0.002 45.061 45.100 -0.062 0.000 0.724 186 G HN 0.518 nan 8.290 nan 0.000 0.514 187 Q N -0.795 118.957 119.800 -0.079 0.000 2.345 187 Q HA 0.676 5.016 4.340 -0.000 0.000 0.268 187 Q C -0.142 175.660 176.000 -0.330 0.000 1.054 187 Q CA -0.728 54.979 55.803 -0.160 0.000 0.835 187 Q CB 2.501 31.206 28.738 -0.054 0.000 1.339 187 Q HN 0.444 nan 8.270 nan 0.000 0.447 188 V N 3.045 122.615 119.914 -0.574 0.000 2.383 188 V HA 0.161 4.280 4.120 -0.000 0.000 0.261 188 V C -1.899 173.420 176.094 -1.292 0.000 0.987 188 V CA -1.144 60.481 62.300 -1.125 0.000 0.853 188 V CB 1.192 32.529 31.823 -0.809 0.000 1.095 188 V HN 0.542 nan 8.190 nan 0.000 0.461 189 P HA -0.150 nan 4.420 nan 0.000 0.216 189 P C 1.367 177.877 177.300 -1.316 0.000 1.150 189 P CA 1.646 63.883 63.100 -1.439 0.000 0.843 189 P CB 0.073 30.622 31.700 -1.918 0.000 0.787 190 W N -0.529 120.263 121.300 -0.848 0.000 2.658 190 W HA 0.444 5.104 4.660 -0.000 0.000 0.263 190 W C 0.669 177.163 176.519 -0.042 0.000 1.274 190 W CA 0.086 57.233 57.345 -0.330 0.000 1.343 190 W CB -1.292 28.236 29.460 0.113 0.000 1.106 190 W HN -0.160 nan 8.180 nan 0.000 0.615 191 A N 1.951 124.514 122.820 -0.428 0.000 2.366 191 A HA 0.440 4.759 4.320 -0.000 0.000 0.249 191 A C 0.868 178.402 177.584 -0.084 0.000 1.084 191 A CA 0.171 52.117 52.037 -0.153 0.000 0.794 191 A CB -0.229 18.602 19.000 -0.283 0.000 1.034 191 A HN 0.322 nan 8.150 nan 0.000 0.491 192 T N -1.205 113.353 114.554 0.007 0.000 2.946 192 T HA 0.427 4.776 4.350 -0.000 0.000 0.311 192 T C 0.562 175.242 174.700 -0.034 0.000 1.063 192 T CA 0.540 62.654 62.100 0.023 0.000 1.139 192 T CB 0.599 69.486 68.868 0.032 0.000 0.994 192 T HN 2.456 nan 8.240 nan 0.000 0.547 193 A N 1.084 123.901 122.820 -0.006 0.000 3.952 193 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 193 A C -0.010 177.530 177.584 -0.074 0.000 1.243 193 A CA -0.153 51.866 52.037 -0.030 0.000 0.859 193 A CB -2.739 16.227 19.000 -0.057 0.000 0.970 193 A HN 1.353 nan 8.150 nan 0.000 0.538 194 Y N 1.460 121.687 120.300 -0.123 0.000 2.805 194 Y HA 0.267 4.817 4.550 -0.000 0.000 0.331 194 Y C 0.847 176.603 175.900 -0.240 0.000 1.241 194 Y CA 1.637 59.635 58.100 -0.170 0.000 1.546 194 Y CB 0.479 38.877 38.460 -0.102 0.000 1.248 194 Y HN 0.592 nan 8.280 nan 0.000 0.559 195 S N 4.851 119.942 115.700 -1.014 0.000 2.405 195 S HA -0.002 4.468 4.470 -0.000 0.000 0.291 195 S C 1.337 175.391 174.600 -0.909 0.000 1.137 195 S CA 0.038 57.612 58.200 -1.042 0.000 1.061 195 S CB 0.355 62.563 63.200 -1.653 0.000 1.001 195 S HN 0.884 nan 8.310 nan 0.000 0.507 196 T N 0.288 114.675 114.554 -0.278 0.000 2.929 196 T HA -0.112 4.237 4.350 -0.000 0.000 0.271 196 T C 1.522 176.260 174.700 0.063 0.000 1.085 196 T CA 0.558 62.694 62.100 0.061 0.000 1.125 196 T CB -0.358 68.582 68.868 0.120 0.000 0.874 196 T HN 0.887 nan 8.240 nan 0.000 0.494 197 W N -0.049 121.289 121.300 0.064 0.000 2.937 197 W HA 0.238 4.898 4.660 -0.000 0.000 0.245 197 W C 0.220 176.848 176.519 0.181 0.000 1.306 197 W CA -0.968 56.429 57.345 0.086 0.000 1.470 197 W CB -0.765 28.715 29.460 0.032 0.000 1.132 197 W HN 0.158 nan 8.180 nan 0.000 0.675 198 Y N 3.287 123.389 120.300 -0.329 0.000 2.600 198 Y HA 0.197 4.746 4.550 -0.000 0.000 0.351 198 Y C 0.181 176.172 175.900 0.151 0.000 1.042 198 Y CA -0.822 57.170 58.100 -0.181 0.000 1.333 198 Y CB -0.676 37.354 38.460 -0.716 0.000 1.172 198 Y HN 0.005 nan 8.280 nan 0.000 0.517 199 H N 6.393 125.447 119.070 -0.026 0.000 2.782 199 H HA 0.220 4.776 4.556 -0.000 0.000 0.285 199 H C -0.652 174.609 175.328 -0.111 0.000 1.093 199 H CA -0.666 55.371 56.048 -0.019 0.000 1.410 199 H CB 0.615 30.403 29.762 0.043 0.000 1.439 199 H HN 0.694 nan 8.280 nan 0.000 0.469 200 Q N 5.232 125.008 119.800 -0.039 0.000 2.337 200 Q HA 0.042 4.382 4.340 -0.000 0.000 0.255 200 Q C -1.385 174.520 176.000 -0.158 0.000 0.997 200 Q CA -0.283 55.414 55.803 -0.176 0.000 0.925 200 Q CB 0.900 29.505 28.738 -0.222 0.000 1.212 200 Q HN 0.547 nan 8.270 nan 0.000 0.436 201 Y N 3.991 124.067 120.300 -0.373 0.000 2.646 201 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 201 Y C -0.936 174.877 175.900 -0.145 0.000 1.004 201 Y CA -0.826 57.095 58.100 -0.297 0.000 1.301 201 Y CB 0.526 38.717 38.460 -0.447 0.000 1.093 201 Y HN 0.533 nan 8.280 nan 0.000 0.530 202 I N 6.919 127.303 120.570 -0.310 0.000 2.293 202 I HA 0.232 4.402 4.170 -0.000 0.000 0.299 202 I C 0.170 176.059 176.117 -0.381 0.000 1.153 202 I CA 0.244 61.406 61.300 -0.231 0.000 1.302 202 I CB -0.421 37.506 38.000 -0.123 0.000 1.460 202 I HN 0.639 nan 8.210 nan 0.000 0.552 203 T N 0.939 115.296 114.554 -0.328 0.000 2.671 203 T HA 0.555 4.905 4.350 -0.000 0.000 0.300 203 T C -0.182 174.386 174.700 -0.219 0.000 1.238 203 T CA -0.830 61.011 62.100 -0.432 0.000 1.020 203 T CB 1.083 69.725 68.868 -0.377 0.000 1.503 203 T HN -0.005 nan 8.240 nan 0.000 0.497 204 F N 1.143 121.121 119.950 0.047 0.000 2.435 204 F HA 0.418 4.945 4.527 -0.000 0.000 0.316 204 F C -1.217 174.648 175.800 0.107 0.000 1.220 204 F CA -1.891 56.158 58.000 0.080 0.000 1.241 204 F CB -0.747 38.302 39.000 0.082 0.000 1.234 204 F HN 0.370 nan 8.300 nan 0.000 0.569 205 P HA -0.235 nan 4.420 nan 0.000 0.216 205 P C 1.900 179.323 177.300 0.205 0.000 1.167 205 P CA 1.997 65.237 63.100 0.234 0.000 0.914 205 P CB 0.092 31.917 31.700 0.210 0.000 0.793 206 I N -1.249 119.441 120.570 0.200 0.000 2.163 206 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 206 I C 2.547 178.761 176.117 0.161 0.000 1.085 206 I CA 1.683 63.076 61.300 0.155 0.000 1.347 206 I CB -0.726 37.352 38.000 0.130 0.000 1.044 206 I HN 0.013 nan 8.210 nan 0.000 0.408 207 Q N 0.524 120.450 119.800 0.210 0.000 2.061 207 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 207 Q C 2.448 178.605 176.000 0.263 0.000 0.984 207 Q CA 1.945 57.887 55.803 0.231 0.000 0.846 207 Q CB -0.339 28.546 28.738 0.246 0.000 0.902 207 Q HN 0.592 nan 8.270 nan 0.000 0.421 208 A N 0.683 123.667 122.820 0.274 0.000 1.902 208 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 208 A C 2.025 179.649 177.584 0.066 0.000 1.181 208 A CA 1.322 53.500 52.037 0.236 0.000 0.623 208 A CB -0.631 18.497 19.000 0.214 0.000 0.818 208 A HN 0.363 nan 8.150 nan 0.000 0.443 209 L N -0.294 120.985 121.223 0.092 0.000 2.056 209 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 209 L C 2.401 179.288 176.870 0.027 0.000 1.078 209 L CA 2.787 57.667 54.840 0.067 0.000 0.749 209 L CB -1.210 40.917 42.059 0.113 0.000 0.901 209 L HN 0.358 nan 8.230 nan 0.000 0.433 210 T N 0.061 114.635 114.554 0.034 0.000 2.720 210 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 210 T C 1.908 176.575 174.700 -0.055 0.000 1.037 210 T CA 1.458 63.562 62.100 0.008 0.000 1.144 210 T CB -0.540 68.349 68.868 0.035 0.000 0.864 210 T HN 0.535 nan 8.240 nan 0.000 0.444 211 A N 1.409 124.146 122.820 -0.139 0.000 1.902 211 A HA 0.175 4.494 4.320 -0.000 0.000 0.217 211 A C 2.663 180.114 177.584 -0.221 0.000 1.181 211 A CA 1.810 53.654 52.037 -0.321 0.000 0.623 211 A CB -1.130 17.296 19.000 -0.958 0.000 0.818 211 A HN 0.505 nan 8.150 nan 0.000 0.443 212 A N -0.088 122.634 122.820 -0.164 0.000 1.908 212 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 212 A C 2.124 179.671 177.584 -0.062 0.000 1.181 212 A CA 1.619 53.600 52.037 -0.095 0.000 0.627 212 A CB -0.604 18.352 19.000 -0.075 0.000 0.818 212 A HN 0.510 nan 8.150 nan 0.000 0.445 213 I N -0.488 120.054 120.570 -0.047 0.000 2.202 213 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 213 I C 2.335 178.430 176.117 -0.037 0.000 1.091 213 I CA 1.031 62.313 61.300 -0.031 0.000 1.368 213 I CB -0.304 37.692 38.000 -0.006 0.000 1.058 213 I HN 0.272 nan 8.210 nan 0.000 0.410 214 L N 0.115 121.312 121.223 -0.044 0.000 2.131 214 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 214 L C 2.177 179.024 176.870 -0.039 0.000 1.092 214 L CA 1.254 56.071 54.840 -0.038 0.000 0.759 214 L CB -0.350 41.684 42.059 -0.042 0.000 0.903 214 L HN 0.294 nan 8.230 nan 0.000 0.435 215 L N -0.980 120.213 121.223 -0.049 0.000 2.591 215 L HA 0.096 4.435 4.340 -0.000 0.000 0.228 215 L C 0.490 177.346 176.870 -0.024 0.000 1.133 215 L CA -0.031 54.787 54.840 -0.036 0.000 0.880 215 L CB -0.090 41.949 42.059 -0.033 0.000 1.033 215 L HN 0.187 nan 8.230 nan 0.000 0.450 216 R N 0.916 121.395 120.500 -0.035 0.000 3.261 216 R HA -0.150 4.190 4.340 -0.000 0.000 0.257 216 R C -0.574 175.698 176.300 -0.046 0.000 1.014 216 R CA 0.453 56.524 56.100 -0.048 0.000 0.681 216 R CB -1.939 28.341 30.300 -0.032 0.000 1.155 216 R HN 0.490 nan 8.270 nan 0.000 0.424 217 E N -0.245 119.931 120.200 -0.039 0.000 2.299 217 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 217 E C -0.697 175.889 176.600 -0.023 0.000 0.911 217 E CA -0.970 55.450 56.400 0.032 0.000 0.789 217 E CB 1.082 30.840 29.700 0.096 0.000 1.246 217 E HN 0.071 nan 8.360 nan 0.000 0.427 218 Y N 0.327 120.659 120.300 0.054 0.000 2.307 218 Y HA 0.416 4.966 4.550 -0.000 0.000 0.324 218 Y C 0.724 176.525 175.900 -0.165 0.000 1.238 218 Y CA 0.223 58.356 58.100 0.055 0.000 1.280 218 Y CB 1.780 40.328 38.460 0.147 0.000 1.248 218 Y HN 0.347 nan 8.280 nan 0.000 0.508 219 T N 2.467 117.027 114.554 0.010 0.000 2.893 219 T HA 0.398 4.748 4.350 -0.000 0.000 0.337 219 T C -1.786 172.963 174.700 0.080 0.000 1.587 219 T CA -0.715 61.203 62.100 -0.304 0.000 1.066 219 T CB 0.650 69.377 68.868 -0.234 0.000 1.414 219 T HN 0.347 nan 8.240 nan 0.000 0.488 220 I N 3.339 124.016 120.570 0.178 0.000 2.353 220 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 220 I C 0.834 177.103 176.117 0.252 0.000 0.992 220 I CA 0.031 61.521 61.300 0.316 0.000 1.268 220 I CB 1.238 39.469 38.000 0.385 0.000 1.387 220 I HN 0.774 nan 8.210 nan 0.000 0.478 221 T N 5.242 119.975 114.554 0.298 0.000 2.669 221 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 221 T C -1.473 173.472 174.700 0.408 0.000 1.019 221 T CA -0.597 61.687 62.100 0.307 0.000 1.039 221 T CB 1.800 70.805 68.868 0.227 0.000 1.374 221 T HN 0.705 nan 8.240 nan 0.000 0.523 222 D N 0.229 120.829 120.400 0.334 0.000 2.419 222 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 222 D C 0.391 176.876 176.300 0.308 0.000 1.014 222 D CA -0.586 53.590 54.000 0.294 0.000 0.919 222 D CB 1.175 42.078 40.800 0.173 0.000 1.366 222 D HN 0.438 nan 8.370 nan 0.000 0.490 223 Y N 1.635 122.031 120.300 0.159 0.000 2.114 223 Y HA -0.104 4.446 4.550 -0.000 0.000 0.282 223 Y C 2.384 178.377 175.900 0.155 0.000 1.165 223 Y CA 2.483 60.683 58.100 0.166 0.000 1.148 223 Y CB -0.724 37.824 38.460 0.148 0.000 0.972 223 Y HN 0.634 nan 8.280 nan 0.000 0.504 224 G N -1.747 107.082 108.800 0.049 0.000 2.422 224 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 224 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 224 G C 1.693 176.562 174.900 -0.051 0.000 1.146 224 G CA 1.462 46.494 45.100 -0.113 0.000 0.769 224 G HN 0.433 nan 8.290 nan 0.000 0.547 225 T N -0.121 114.474 114.554 0.068 0.000 2.777 225 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 225 T C 1.961 176.707 174.700 0.076 0.000 1.040 225 T CA 1.238 63.391 62.100 0.088 0.000 1.141 225 T CB -0.333 68.627 68.868 0.153 0.000 0.868 225 T HN 0.358 nan 8.240 nan 0.000 0.444 226 Y N 2.062 122.355 120.300 -0.012 0.000 2.128 226 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 226 Y C 1.809 177.646 175.900 -0.105 0.000 1.154 226 Y CA 1.128 59.213 58.100 -0.026 0.000 1.149 226 Y CB -0.643 37.834 38.460 0.029 0.000 0.976 226 Y HN 0.145 nan 8.280 nan 0.000 0.505 227 L N -0.539 120.483 121.223 -0.335 0.000 2.551 227 L HA -0.105 4.235 4.340 -0.000 0.000 0.228 227 L C 2.013 178.700 176.870 -0.306 0.000 1.153 227 L CA 0.954 55.523 54.840 -0.450 0.000 0.851 227 L CB -0.401 41.372 42.059 -0.477 0.000 0.959 227 L HN 0.136 nan 8.230 nan 0.000 0.451 228 S N -0.194 115.383 115.700 -0.205 0.000 2.503 228 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 228 S C 0.899 175.435 174.600 -0.107 0.000 0.999 228 S CA -0.211 57.912 58.200 -0.127 0.000 0.914 228 S CB 0.001 63.167 63.200 -0.057 0.000 0.782 228 S HN 0.355 nan 8.310 nan 0.000 0.520 229 I N -0.024 120.466 120.570 -0.133 0.000 2.713 229 I HA 0.482 4.652 4.170 -0.000 0.000 0.300 229 I C -2.962 173.080 176.117 -0.126 0.000 1.009 229 I CA -2.849 58.394 61.300 -0.095 0.000 1.305 229 I CB 0.061 38.027 38.000 -0.055 0.000 1.430 229 I HN -0.238 nan 8.210 nan 0.000 0.546 230 P HA 0.073 nan 4.420 nan 0.000 0.265 230 P C 0.098 177.339 177.300 -0.097 0.000 1.187 230 P CA 0.020 63.075 63.100 -0.077 0.000 0.766 230 P CB 0.468 32.142 31.700 -0.044 0.000 0.820 231 R N 2.372 122.813 120.500 -0.097 0.000 2.105 231 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 231 R C 2.364 178.629 176.300 -0.059 0.000 1.135 231 R CA 1.836 57.879 56.100 -0.095 0.000 0.967 231 R CB -1.152 29.102 30.300 -0.076 0.000 0.861 231 R HN 0.654 nan 8.270 nan 0.000 0.442 232 G N 1.339 110.113 108.800 -0.043 0.000 2.469 232 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 232 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 232 G C 1.448 176.336 174.900 -0.019 0.000 1.150 232 G CA 0.526 45.611 45.100 -0.026 0.000 0.763 232 G HN 0.160 nan 8.290 nan 0.000 0.561 233 L N -0.297 120.913 121.223 -0.023 0.000 2.141 233 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 233 L C 3.133 180.009 176.870 0.010 0.000 1.094 233 L CA 0.769 55.604 54.840 -0.009 0.000 0.763 233 L CB -0.281 41.773 42.059 -0.009 0.000 0.908 233 L HN 0.207 nan 8.230 nan 0.000 0.437 234 R N -0.246 120.255 120.500 0.002 0.000 2.193 234 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 234 R C 1.361 177.699 176.300 0.063 0.000 1.110 234 R CA 0.958 57.099 56.100 0.069 0.000 0.988 234 R CB -0.230 30.076 30.300 0.010 0.000 0.871 234 R HN 0.397 nan 8.270 nan 0.000 0.458 235 D N 0.476 120.889 120.400 0.022 0.000 2.347 235 D HA -0.017 4.622 4.640 -0.000 0.000 0.213 235 D C 0.511 176.813 176.300 0.005 0.000 0.985 235 D CA 0.753 54.761 54.000 0.012 0.000 0.879 235 D CB 0.343 41.143 40.800 0.001 0.000 0.919 235 D HN 0.342 nan 8.370 nan 0.000 0.526 239 I N 4.326 124.663 120.570 -0.387 0.000 2.308 239 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 239 I C 0.277 176.210 176.117 -0.306 0.000 1.078 239 I CA 0.029 61.161 61.300 -0.281 0.000 1.292 239 I CB 0.695 38.555 38.000 -0.234 0.000 1.423 239 I HN 0.693 nan 8.210 nan 0.000 0.493 240 Y N 4.414 124.743 120.300 0.048 0.000 2.490 240 Y HA 0.117 4.667 4.550 -0.000 0.000 0.285 240 Y C 0.855 176.794 175.900 0.065 0.000 1.117 240 Y CA 0.224 58.368 58.100 0.073 0.000 1.262 240 Y CB 0.171 38.709 38.460 0.129 0.000 1.043 240 Y HN 0.413 nan 8.280 nan 0.000 0.553 241 K N 0.302 120.807 120.400 0.176 0.000 2.579 241 K HA 0.255 4.575 4.320 -0.000 0.000 0.257 241 K C -1.779 174.884 176.600 0.105 0.000 0.950 241 K CA -0.622 55.746 56.287 0.135 0.000 0.862 241 K CB 1.260 33.864 32.500 0.174 0.000 1.317 241 K HN -0.114 nan 8.250 nan 0.000 0.436 242 K N 2.498 122.931 120.400 0.055 0.000 2.292 242 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 242 K C -0.231 176.402 176.600 0.055 0.000 0.940 242 K CA -0.873 55.432 56.287 0.031 0.000 0.811 242 K CB 1.452 33.906 32.500 -0.076 0.000 1.120 242 K HN 0.772 nan 8.250 nan 0.000 0.428 243 G N 2.043 110.922 108.800 0.132 0.000 2.432 243 G HA2 0.105 4.065 3.960 -0.000 0.000 0.239 243 G HA3 0.105 4.065 3.960 -0.000 0.000 0.239 243 G C 0.226 175.205 174.900 0.132 0.000 1.291 243 G CA -0.118 45.095 45.100 0.189 0.000 0.863 243 G HN 0.702 nan 8.290 nan 0.000 0.560 244 T N -0.765 113.871 114.554 0.137 0.000 2.892 244 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 244 T C 0.976 175.802 174.700 0.209 0.000 1.004 244 T CA -0.903 61.246 62.100 0.082 0.000 0.950 244 T CB 1.367 70.263 68.868 0.046 0.000 1.309 244 T HN 0.286 nan 8.240 nan 0.000 0.592 245 N N 0.620 119.412 118.700 0.153 0.000 2.280 245 N HA 0.081 4.821 4.740 -0.000 0.000 0.192 245 N C -0.689 174.891 175.510 0.117 0.000 1.109 245 N CA 0.029 53.188 53.050 0.180 0.000 0.855 245 N CB -0.041 38.537 38.487 0.151 0.000 0.974 245 N HN 0.567 nan 8.380 nan 0.000 0.482 246 D N 0.768 121.225 120.400 0.095 0.000 2.458 246 D HA 0.026 4.665 4.640 -0.000 0.000 0.243 246 D C 1.220 177.574 176.300 0.090 0.000 1.146 246 D CA 0.032 54.077 54.000 0.075 0.000 0.877 246 D CB 1.148 41.983 40.800 0.059 0.000 1.176 246 D HN 0.088 nan 8.370 nan 0.000 0.461 247 A N 3.283 126.154 122.820 0.085 0.000 1.986 247 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 247 A C 1.321 178.956 177.584 0.085 0.000 1.171 247 A CA 1.369 53.465 52.037 0.099 0.000 0.640 247 A CB 0.021 19.076 19.000 0.091 0.000 0.811 247 A HN 0.465 nan 8.150 nan 0.000 0.451 248 D N -0.169 120.271 120.400 0.066 0.000 2.340 248 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 248 D C -0.243 176.090 176.300 0.055 0.000 1.081 248 D CA -0.097 53.934 54.000 0.052 0.000 0.842 248 D CB -0.026 40.795 40.800 0.035 0.000 0.934 248 D HN 0.353 nan 8.370 nan 0.000 0.511 249 D N 1.476 121.920 120.400 0.074 0.000 2.382 249 D HA 0.016 4.656 4.640 -0.000 0.000 0.259 249 D C -1.515 174.840 176.300 0.092 0.000 1.224 249 D CA -1.659 52.391 54.000 0.082 0.000 0.894 249 D CB 1.963 42.827 40.800 0.107 0.000 1.127 249 D HN -0.082 nan 8.370 nan 0.000 0.487 250 P HA -0.093 nan 4.420 nan 0.000 0.217 250 P C 1.221 178.592 177.300 0.119 0.000 1.148 250 P CA 0.852 63.980 63.100 0.048 0.000 0.828 250 P CB 0.208 31.894 31.700 -0.024 0.000 0.783 251 L N -1.752 119.572 121.223 0.168 0.000 2.627 251 L HA 0.070 4.409 4.340 -0.000 0.000 0.233 251 L C 0.851 177.946 176.870 0.375 0.000 1.144 251 L CA -0.472 54.554 54.840 0.310 0.000 0.892 251 L CB -0.506 41.717 42.059 0.272 0.000 1.039 251 L HN 0.067 nan 8.230 nan 0.000 0.442 252 L N 0.588 121.971 121.223 0.265 0.000 2.349 252 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 252 L C 0.058 177.032 176.870 0.174 0.000 1.115 252 L CA 0.312 55.262 54.840 0.182 0.000 0.820 252 L CB 0.725 42.875 42.059 0.152 0.000 1.135 252 L HN -0.050 nan 8.230 nan 0.000 0.445 253 N N 5.952 124.646 118.700 -0.010 0.000 2.851 253 N HA 0.420 5.160 4.740 -0.000 0.000 0.248 253 N C -2.776 172.737 175.510 0.005 0.000 1.221 253 N CA -2.015 51.023 53.050 -0.019 0.000 0.847 253 N CB 0.811 39.013 38.487 -0.475 0.000 1.150 253 N HN 0.380 nan 8.380 nan 0.000 0.507 254 P HA 0.202 nan 4.420 nan 0.000 0.271 254 P C -1.124 176.063 177.300 -0.188 0.000 1.216 254 P CA -0.357 62.720 63.100 -0.038 0.000 0.776 254 P CB 1.290 32.957 31.700 -0.055 0.000 0.881 255 A N 3.306 125.814 122.820 -0.521 0.000 2.331 255 A HA 0.615 4.935 4.320 -0.000 0.000 0.320 255 A C -0.920 176.217 177.584 -0.746 0.000 1.138 255 A CA -0.472 51.046 52.037 -0.866 0.000 0.790 255 A CB 0.507 18.444 19.000 -1.771 0.000 1.206 255 A HN 0.645 nan 8.150 nan 0.000 0.470 256 H N 0.270 119.016 119.070 -0.540 0.000 2.679 256 H HA 0.632 5.188 4.556 -0.000 0.000 0.367 256 H C -0.867 174.333 175.328 -0.212 0.000 1.162 256 H CA -0.522 55.326 56.048 -0.333 0.000 1.181 256 H CB 1.801 31.374 29.762 -0.316 0.000 1.693 256 H HN 0.636 nan 8.280 nan 0.000 0.538 257 L N 2.417 123.676 121.223 0.059 0.000 2.309 257 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 257 L C -1.490 175.490 176.870 0.184 0.000 1.036 257 L CA -0.270 54.640 54.840 0.115 0.000 0.806 257 L CB 0.603 42.742 42.059 0.134 0.000 1.220 257 L HN 0.502 nan 8.230 nan 0.000 0.429 258 L N 5.550 126.859 121.223 0.143 0.000 2.341 258 L HA 0.541 4.880 4.340 -0.000 0.000 0.278 258 L C -0.864 176.100 176.870 0.157 0.000 1.005 258 L CA -0.965 53.949 54.840 0.123 0.000 0.818 258 L CB 2.003 44.098 42.059 0.059 0.000 1.259 258 L HN 0.300 nan 8.230 nan 0.000 0.418 259 V N 2.384 122.405 119.914 0.178 0.000 2.364 259 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 259 V C 0.869 177.025 176.094 0.103 0.000 1.036 259 V CA -0.539 61.858 62.300 0.162 0.000 0.880 259 V CB 1.309 33.262 31.823 0.218 0.000 0.991 259 V HN 0.885 nan 8.190 nan 0.000 0.460 260 G N 3.431 112.282 108.800 0.085 0.000 2.380 260 G HA2 0.350 4.310 3.960 -0.000 0.000 0.242 260 G HA3 0.350 4.310 3.960 -0.000 0.000 0.242 260 G C 0.998 175.929 174.900 0.052 0.000 1.298 260 G CA 0.291 45.428 45.100 0.062 0.000 0.878 260 G HN 1.013 nan 8.290 nan 0.000 0.542 261 A N 2.990 125.835 122.820 0.042 0.000 1.929 261 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 261 A C 2.267 179.868 177.584 0.028 0.000 1.176 261 A CA 0.779 52.837 52.037 0.035 0.000 0.628 261 A CB -0.033 18.985 19.000 0.030 0.000 0.816 261 A HN 0.493 nan 8.150 nan 0.000 0.444 262 R N 0.023 120.538 120.500 0.025 0.000 2.359 262 R HA 0.355 4.694 4.340 -0.000 0.000 0.231 262 R C 0.636 176.945 176.300 0.015 0.000 0.913 262 R CA 0.408 56.519 56.100 0.017 0.000 1.075 262 R CB -1.314 28.994 30.300 0.013 0.000 1.087 262 R HN 0.410 nan 8.270 nan 0.000 0.515 263 A N 2.252 125.085 122.820 0.022 0.000 2.587 263 A HA -0.036 4.284 4.320 -0.000 0.000 0.235 263 A C 0.570 178.161 177.584 0.011 0.000 1.044 263 A CA 0.236 52.285 52.037 0.019 0.000 0.754 263 A CB 0.180 19.200 19.000 0.033 0.000 0.968 263 A HN 0.222 nan 8.150 nan 0.000 0.509 264 K N 1.904 122.306 120.400 0.003 0.000 2.126 264 K HA 0.141 4.460 4.320 -0.000 0.000 0.257 264 K C -0.018 176.581 176.600 -0.002 0.000 1.007 264 K CA -0.197 56.089 56.287 -0.002 0.000 0.928 264 K CB 0.164 32.659 32.500 -0.008 0.000 1.013 264 K HN 0.795 nan 8.250 nan 0.000 0.473 265 N N 0.587 119.281 118.700 -0.009 0.000 2.740 265 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 265 N C 0.494 176.000 175.510 -0.007 0.000 1.062 265 N CA 0.797 53.835 53.050 -0.020 0.000 0.704 265 N CB -1.636 36.833 38.487 -0.030 0.000 0.968 265 N HN 0.695 nan 8.380 nan 0.000 0.547 266 A N -0.121 122.701 122.820 0.004 0.000 1.873 266 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 266 A C 1.251 178.849 177.584 0.023 0.000 1.193 266 A CA 1.596 53.644 52.037 0.018 0.000 0.629 266 A CB -0.249 18.762 19.000 0.019 0.000 0.826 266 A HN 0.533 nan 8.150 nan 0.000 0.447 270 K N 1.135 121.564 120.400 0.048 0.000 2.103 270 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 270 K C 1.667 178.276 176.600 0.014 0.000 1.052 270 K CA 1.866 58.169 56.287 0.026 0.000 0.945 270 K CB -0.022 32.508 32.500 0.050 0.000 0.722 270 K HN 0.431 nan 8.250 nan 0.000 0.443 271 E N -0.382 119.874 120.200 0.092 0.000 2.047 271 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 271 E C 1.869 178.562 176.600 0.155 0.000 0.987 271 E CA 0.946 57.466 56.400 0.201 0.000 0.799 271 E CB -0.401 29.518 29.700 0.366 0.000 0.752 271 E HN 0.299 nan 8.360 nan 0.000 0.449 272 F N 1.827 121.602 119.950 -0.292 0.000 2.102 272 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 272 F C 2.267 177.905 175.800 -0.270 0.000 1.105 272 F CA 1.392 58.965 58.000 -0.712 0.000 1.239 272 F CB -0.595 37.923 39.000 -0.804 0.000 0.991 272 F HN -0.027 nan 8.300 nan 0.000 0.474 273 A N 0.658 123.264 122.820 -0.357 0.000 1.873 273 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 273 A C 2.364 179.561 177.584 -0.644 0.000 1.193 273 A CA 1.982 53.612 52.037 -0.678 0.000 0.629 273 A CB -0.815 17.641 19.000 -0.907 0.000 0.826 273 A HN 0.297 nan 8.150 nan 0.000 0.447 274 K N -1.522 118.652 120.400 -0.377 0.000 2.032 274 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 274 K C 1.770 178.301 176.600 -0.114 0.000 1.048 274 K CA 1.623 57.793 56.287 -0.195 0.000 0.927 274 K CB -0.572 31.904 32.500 -0.041 0.000 0.712 274 K HN 0.779 nan 8.250 nan 0.000 0.441 275 W N 1.660 122.838 121.300 -0.203 0.000 2.355 275 W HA -0.230 4.430 4.660 -0.000 0.000 0.309 275 W C 1.948 178.323 176.519 -0.241 0.000 1.206 275 W CA 1.227 58.501 57.345 -0.119 0.000 1.284 275 W CB -0.528 28.980 29.460 0.080 0.000 1.145 275 W HN 0.073 nan 8.180 nan 0.000 0.502 276 L N 1.290 122.280 121.223 -0.387 0.000 2.043 276 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 276 L C 2.328 178.891 176.870 -0.512 0.000 1.075 276 L CA 2.784 57.258 54.840 -0.610 0.000 0.752 276 L CB -1.188 40.469 42.059 -0.670 0.000 0.891 276 L HN 0.139 nan 8.230 nan 0.000 0.432 277 V N -3.172 116.515 119.914 -0.378 0.000 3.541 277 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 277 V C 1.143 177.078 176.094 -0.265 0.000 1.213 277 V CA 0.257 62.401 62.300 -0.260 0.000 1.149 277 V CB -1.398 30.343 31.823 -0.138 0.000 0.822 277 V HN 0.533 nan 8.190 nan 0.000 0.462 278 S N 0.657 116.162 115.700 -0.325 0.000 2.564 278 S HA 0.263 4.733 4.470 -0.000 0.000 0.278 278 S C 0.920 175.348 174.600 -0.287 0.000 1.333 278 S CA -0.535 57.504 58.200 -0.268 0.000 1.048 278 S CB 1.116 64.168 63.200 -0.246 0.000 0.900 278 S HN 0.378 nan 8.310 nan 0.000 0.505 279 K N 1.587 121.869 120.400 -0.196 0.000 2.211 279 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 279 K C 1.727 178.230 176.600 -0.161 0.000 1.047 279 K CA 1.156 57.348 56.287 -0.159 0.000 0.935 279 K CB -0.218 32.221 32.500 -0.101 0.000 0.728 279 K HN 0.695 nan 8.250 nan 0.000 0.452 280 E N -0.250 119.853 120.200 -0.161 0.000 2.072 280 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 280 E C 1.838 178.334 176.600 -0.173 0.000 0.982 280 E CA 1.109 57.438 56.400 -0.117 0.000 0.803 280 E CB -0.031 29.636 29.700 -0.055 0.000 0.755 280 E HN 0.377 nan 8.360 nan 0.000 0.453 281 G N 0.158 108.688 108.800 -0.449 0.000 2.606 281 G HA2 0.137 4.097 3.960 -0.000 0.000 0.213 281 G HA3 0.137 4.097 3.960 -0.000 0.000 0.213 281 G C 1.462 175.680 174.900 -1.137 0.000 2.020 281 G CA 0.411 44.996 45.100 -0.857 0.000 0.814 281 G HN 0.316 nan 8.290 nan 0.000 0.685 282 G N 0.132 107.711 108.800 -2.036 0.000 2.574 282 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 282 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 282 G C 1.781 176.382 174.900 -0.498 0.000 1.173 282 G CA 1.534 45.912 45.100 -1.204 0.000 0.772 282 G HN 0.362 nan 8.290 nan 0.000 0.585 283 Q N 0.153 119.708 119.800 -0.410 0.000 2.170 283 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 283 Q C 2.390 178.306 176.000 -0.139 0.000 0.976 283 Q CA 1.440 57.115 55.803 -0.214 0.000 0.858 283 Q CB -0.325 28.299 28.738 -0.190 0.000 0.907 283 Q HN 0.662 nan 8.270 nan 0.000 0.433 284 K N 0.422 120.726 120.400 -0.160 0.000 2.057 284 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 284 K C 1.990 178.577 176.600 -0.021 0.000 1.050 284 K CA 0.854 57.099 56.287 -0.071 0.000 0.935 284 K CB 0.217 32.682 32.500 -0.058 0.000 0.715 284 K HN -0.018 nan 8.250 nan 0.000 0.439 285 V N 1.493 121.390 119.914 -0.029 0.000 2.427 285 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 285 V C 2.204 178.327 176.094 0.048 0.000 1.051 285 V CA 1.513 63.836 62.300 0.040 0.000 1.048 285 V CB -0.303 31.575 31.823 0.090 0.000 0.666 285 V HN 0.313 nan 8.190 nan 0.000 0.456 286 I N -0.025 120.547 120.570 0.003 0.000 2.233 286 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 286 I C 2.554 178.739 176.117 0.113 0.000 1.093 286 I CA 1.661 62.990 61.300 0.049 0.000 1.380 286 I CB -0.303 37.700 38.000 0.004 0.000 1.067 286 I HN 0.329 nan 8.210 nan 0.000 0.413 287 E N 0.852 121.089 120.200 0.063 0.000 2.267 287 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 287 E C 1.916 178.560 176.600 0.073 0.000 0.998 287 E CA 1.242 57.680 56.400 0.064 0.000 0.830 287 E CB -0.045 29.672 29.700 0.029 0.000 0.751 287 E HN 0.506 nan 8.360 nan 0.000 0.491 288 G N -0.578 108.275 108.800 0.088 0.000 3.159 288 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.232 288 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.232 288 G C -0.210 174.768 174.900 0.130 0.000 1.116 288 G CA -0.571 44.581 45.100 0.085 0.000 0.767 288 G HN 0.155 nan 8.290 nan 0.000 0.547 289 F N 2.803 122.745 119.950 -0.014 0.000 2.471 289 F HA 0.499 5.025 4.527 -0.000 0.000 0.365 289 F C 0.413 176.176 175.800 -0.061 0.000 1.095 289 F CA -0.935 57.044 58.000 -0.035 0.000 1.174 289 F CB 0.473 39.452 39.000 -0.035 0.000 1.105 289 F HN -0.174 nan 8.300 nan 0.000 0.535 290 K N 5.221 125.297 120.400 -0.539 0.000 2.295 290 K HA 0.568 4.887 4.320 -0.000 0.000 0.239 290 K C -1.092 175.115 176.600 -0.656 0.000 0.991 290 K CA -1.267 54.723 56.287 -0.494 0.000 0.845 290 K CB 2.502 34.859 32.500 -0.239 0.000 1.197 290 K HN 0.477 nan 8.250 nan 0.000 0.441 291 K N 1.422 121.546 120.400 -0.459 0.000 2.553 291 K HA 0.062 4.382 4.320 -0.000 0.000 0.250 291 K C -1.529 174.900 176.600 -0.284 0.000 0.953 291 K CA -0.344 55.707 56.287 -0.393 0.000 0.800 291 K CB 1.317 33.555 32.500 -0.436 0.000 1.243 291 K HN 0.692 nan 8.250 nan 0.000 0.435 292 D N 2.450 122.717 120.400 -0.222 0.000 2.772 292 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 292 D C 0.558 176.771 176.300 -0.146 0.000 1.143 292 D CA 2.133 56.026 54.000 -0.178 0.000 0.700 292 D CB -0.957 39.717 40.800 -0.210 0.000 1.076 292 D HN 1.033 nan 8.370 nan 0.000 0.430 293 G N -0.988 107.729 108.800 -0.138 0.000 2.153 293 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 293 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 293 G C -0.018 174.832 174.900 -0.082 0.000 0.994 293 G CA 0.717 45.758 45.100 -0.099 0.000 0.698 293 G HN 0.519 nan 8.290 nan 0.000 0.521 294 Q N -0.546 119.188 119.800 -0.110 0.000 2.394 294 Q HA 0.417 4.757 4.340 -0.000 0.000 0.273 294 Q C -0.002 175.957 176.000 -0.068 0.000 1.089 294 Q CA -0.754 55.021 55.803 -0.047 0.000 0.812 294 Q CB 1.536 30.276 28.738 0.003 0.000 1.353 294 Q HN 0.549 nan 8.270 nan 0.000 0.438 295 Q N 2.072 121.876 119.800 0.006 0.000 2.271 295 Q HA -0.014 4.326 4.340 -0.000 0.000 0.273 295 Q C 0.456 176.484 176.000 0.047 0.000 1.051 295 Q CA -0.075 55.732 55.803 0.007 0.000 0.901 295 Q CB 0.578 29.348 28.738 0.054 0.000 1.174 295 Q HN 0.585 nan 8.270 nan 0.000 0.385 296 L N 6.045 127.202 121.223 -0.110 0.000 2.023 296 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 296 L C -0.428 176.397 176.870 -0.074 0.000 1.073 296 L CA 1.730 56.432 54.840 -0.230 0.000 0.745 296 L CB -0.145 41.530 42.059 -0.639 0.000 0.900 296 L HN 0.685 nan 8.230 nan 0.000 0.435 297 Y N -1.200 119.219 120.300 0.199 0.000 2.549 297 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 297 Y C 0.620 176.646 175.900 0.209 0.000 1.053 297 Y CA -1.167 57.065 58.100 0.221 0.000 1.105 297 Y CB 1.350 39.840 38.460 0.049 0.000 1.258 297 Y HN -0.233 nan 8.280 nan 0.000 0.478 298 S N 2.590 118.564 115.700 0.455 0.000 2.585 298 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 298 S C -2.533 172.193 174.600 0.211 0.000 1.241 298 S CA -1.330 57.043 58.200 0.288 0.000 1.041 298 S CB 1.088 64.471 63.200 0.304 0.000 0.987 298 S HN 0.298 nan 8.310 nan 0.000 0.512 299 P HA 0.190 nan 4.420 nan 0.000 0.271 299 P C -0.801 176.471 177.300 -0.045 0.000 1.233 299 P CA -0.257 62.868 63.100 0.042 0.000 0.789 299 P CB 0.339 32.042 31.700 0.005 0.000 0.951 300 A N 3.126 125.866 122.820 -0.134 0.000 2.448 300 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 300 A C -2.030 175.329 177.584 -0.373 0.000 1.080 300 A CA -0.748 51.047 52.037 -0.404 0.000 0.779 300 A CB -1.552 17.221 19.000 -0.379 0.000 1.026 300 A HN 0.423 nan 8.150 nan 0.000 0.499 301 P HA 0.072 nan 4.420 nan 0.000 0.269 301 P C -0.430 176.794 177.300 -0.126 0.000 1.215 301 P CA 0.119 63.065 63.100 -0.257 0.000 0.780 301 P CB 0.157 31.696 31.700 -0.267 0.000 0.898 302 Y N 3.107 123.335 120.300 -0.120 0.000 2.811 302 Y HA 0.018 4.568 4.550 -0.000 0.000 0.334 302 Y C 0.848 176.708 175.900 -0.065 0.000 1.247 302 Y CA 0.814 58.866 58.100 -0.081 0.000 1.526 302 Y CB 0.252 38.681 38.460 -0.053 0.000 1.284 302 Y HN 0.319 nan 8.280 nan 0.000 0.586 303 R N 0.000 120.084 120.500 -0.694 0.000 2.786 303 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 303 R CA 0.000 55.832 56.100 -0.447 0.000 0.921 303 R CB 0.000 30.176 30.300 -0.206 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535