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 1v6n_1_F DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 1.579 121.800 120.200 0.035 0.000 3.406 2 E HA 0.363 4.713 4.350 -0.000 0.000 0.210 2 E C -0.364 176.266 176.600 0.049 0.000 1.167 2 E CA -0.146 56.279 56.400 0.041 0.000 1.132 2 E CB 0.500 30.229 29.700 0.049 0.000 1.309 2 E HN 0.710 nan 8.360 nan 0.000 0.424 3 T N 0.252 114.825 114.554 0.033 0.000 2.856 3 T HA 0.265 4.615 4.350 -0.000 0.000 0.306 3 T C -0.241 174.483 174.700 0.040 0.000 1.062 3 T CA -0.134 61.981 62.100 0.024 0.000 1.083 3 T CB 1.358 70.223 68.868 -0.004 0.000 0.984 3 T HN 0.077 nan 8.240 nan 0.000 0.542 4 V N 1.887 121.824 119.914 0.039 0.000 2.817 4 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 4 V C -0.831 175.270 176.094 0.012 0.000 1.151 4 V CA -0.868 61.472 62.300 0.067 0.000 0.929 4 V CB 2.215 34.119 31.823 0.134 0.000 1.030 4 V HN 1.155 nan 8.190 nan 0.000 0.427 5 S N 3.835 119.515 115.700 -0.032 0.000 2.558 5 S HA 0.920 5.390 4.470 -0.000 0.000 0.277 5 S C -1.204 173.268 174.600 -0.213 0.000 1.143 5 S CA -0.796 57.276 58.200 -0.213 0.000 0.865 5 S CB 2.060 65.128 63.200 -0.220 0.000 1.102 5 S HN 1.486 nan 8.310 nan 0.000 0.454 6 F N -0.470 119.261 119.950 -0.364 0.000 2.754 6 F HA 0.929 5.456 4.527 -0.000 0.000 0.320 6 F C -1.057 174.393 175.800 -0.583 0.000 1.156 6 F CA -0.913 56.777 58.000 -0.517 0.000 0.950 6 F CB 1.208 39.747 39.000 -0.769 0.000 1.388 6 F HN 0.863 nan 8.300 nan 0.000 0.485 7 N N 0.195 118.661 118.700 -0.391 0.000 2.697 7 N HA 0.439 5.179 4.740 -0.000 0.000 0.271 7 N C -2.533 172.793 175.510 -0.307 0.000 1.149 7 N CA -0.360 52.485 53.050 -0.341 0.000 0.939 7 N CB 0.918 39.291 38.487 -0.191 0.000 1.534 7 N HN 0.585 nan 8.380 nan 0.000 0.556 8 F N 1.846 121.837 119.950 0.068 0.000 2.444 8 F HA 0.505 5.032 4.527 -0.000 0.000 0.342 8 F C 1.120 176.804 175.800 -0.194 0.000 1.121 8 F CA -1.050 56.878 58.000 -0.120 0.000 0.997 8 F CB 1.758 40.588 39.000 -0.283 0.000 1.130 8 F HN 0.498 nan 8.300 nan 0.000 0.454 9 N N 1.022 119.711 118.700 -0.018 0.000 2.236 9 N HA 0.087 4.827 4.740 -0.000 0.000 0.196 9 N C -0.663 174.769 175.510 -0.129 0.000 1.114 9 N CA 0.229 53.253 53.050 -0.045 0.000 0.859 9 N CB 0.568 39.050 38.487 -0.008 0.000 0.982 9 N HN 0.655 nan 8.380 nan 0.000 0.493 10 S N -1.272 114.231 115.700 -0.329 0.000 2.686 10 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 10 S C -1.249 172.993 174.600 -0.596 0.000 1.060 10 S CA -0.903 57.086 58.200 -0.352 0.000 0.845 10 S CB 0.804 63.948 63.200 -0.093 0.000 1.086 10 S HN -0.048 nan 8.310 nan 0.000 0.461 11 F N 0.750 120.725 119.950 0.040 0.000 2.746 11 F HA 0.920 5.447 4.527 -0.000 0.000 0.378 11 F C 0.426 176.222 175.800 -0.006 0.000 1.165 11 F CA -0.191 57.793 58.000 -0.027 0.000 1.089 11 F CB 1.804 40.798 39.000 -0.010 0.000 1.439 11 F HN 1.064 nan 8.300 nan 0.000 0.516 12 S N -1.096 114.739 115.700 0.223 0.000 2.561 12 S HA 0.281 4.751 4.470 -0.000 0.000 0.292 12 S C -1.513 173.151 174.600 0.106 0.000 1.107 12 S CA -1.194 57.072 58.200 0.110 0.000 0.969 12 S CB 0.445 63.681 63.200 0.058 0.000 1.150 12 S HN 0.593 nan 8.310 nan 0.000 0.451 13 E N 1.270 121.475 120.200 0.008 0.000 2.565 13 E HA 0.325 4.675 4.350 -0.000 0.000 0.268 13 E C 1.438 178.063 176.600 0.042 0.000 1.000 13 E CA 1.318 57.680 56.400 -0.064 0.000 0.964 13 E CB -0.032 29.530 29.700 -0.230 0.000 0.955 13 E HN 1.371 nan 8.360 nan 0.000 0.459 14 G N 3.183 112.049 108.800 0.109 0.000 2.358 14 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.224 14 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.224 14 G C 0.322 175.262 174.900 0.066 0.000 1.073 14 G CA 0.088 45.229 45.100 0.068 0.000 0.635 14 G HN 0.714 nan 8.290 nan 0.000 0.509 15 N N 2.997 121.738 118.700 0.069 0.000 2.394 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 15 N C -0.069 175.433 175.510 -0.014 0.000 1.351 15 N CA -0.335 52.727 53.050 0.020 0.000 0.936 15 N CB 0.779 39.258 38.487 -0.014 0.000 1.274 15 N HN 0.274 nan 8.380 nan 0.000 0.489 16 P HA -0.248 nan 4.420 nan 0.000 0.219 16 P C 0.792 178.006 177.300 -0.143 0.000 1.145 16 P CA 1.128 64.190 63.100 -0.064 0.000 0.813 16 P CB 0.112 31.784 31.700 -0.047 0.000 0.771 17 A N -0.714 122.025 122.820 -0.135 0.000 2.070 17 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 17 A C 1.517 178.889 177.584 -0.352 0.000 1.159 17 A CA 0.726 52.618 52.037 -0.241 0.000 0.656 17 A CB -0.708 18.333 19.000 0.068 0.000 0.800 17 A HN 0.221 nan 8.150 nan 0.000 0.453 18 I N -0.390 120.006 120.570 -0.290 0.000 2.562 18 I HA 0.248 4.418 4.170 -0.000 0.000 0.301 18 I C -0.447 175.366 176.117 -0.507 0.000 1.003 18 I CA -0.575 60.475 61.300 -0.417 0.000 1.127 18 I CB 1.862 39.519 38.000 -0.572 0.000 1.304 18 I HN 0.188 nan 8.210 nan 0.000 0.446 19 N N 3.934 122.304 118.700 -0.550 0.000 2.319 19 N HA 0.611 5.351 4.740 -0.000 0.000 0.305 19 N C -1.653 173.494 175.510 -0.605 0.000 1.103 19 N CA -0.592 52.215 53.050 -0.406 0.000 0.815 19 N CB 2.012 40.370 38.487 -0.215 0.000 1.288 19 N HN 0.256 nan 8.380 nan 0.000 0.493 20 F N 0.977 120.890 119.950 -0.062 0.000 2.518 20 F HA 0.386 4.913 4.527 -0.000 0.000 0.323 20 F C -0.056 175.716 175.800 -0.047 0.000 1.129 20 F CA -0.673 57.290 58.000 -0.062 0.000 0.920 20 F CB 1.837 40.794 39.000 -0.072 0.000 1.160 20 F HN 0.163 nan 8.300 nan 0.000 0.440 21 Q N 1.506 121.380 119.800 0.122 0.000 2.397 21 Q HA 0.707 5.047 4.340 -0.000 0.000 0.275 21 Q C 0.229 176.255 176.000 0.043 0.000 1.090 21 Q CA -0.736 55.104 55.803 0.062 0.000 0.809 21 Q CB 2.813 31.571 28.738 0.033 0.000 1.362 21 Q HN 0.945 nan 8.270 nan 0.000 0.431 22 G N 1.799 110.608 108.800 0.016 0.000 2.512 22 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.240 22 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.240 22 G C -0.481 174.409 174.900 -0.017 0.000 1.246 22 G CA -0.027 45.068 45.100 -0.009 0.000 0.919 22 G HN 0.725 nan 8.290 nan 0.000 0.577 23 D N 0.702 121.081 120.400 -0.035 0.000 2.325 23 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 23 D C 1.267 177.539 176.300 -0.046 0.000 1.122 23 D CA 0.225 54.199 54.000 -0.045 0.000 0.850 23 D CB 0.061 40.827 40.800 -0.055 0.000 0.921 23 D HN 0.442 nan 8.370 nan 0.000 0.513 24 V N 0.970 120.869 119.914 -0.024 0.000 2.788 24 V HA 0.153 4.273 4.120 -0.000 0.000 0.307 24 V C 0.916 176.952 176.094 -0.097 0.000 1.069 24 V CA 0.460 62.751 62.300 -0.014 0.000 1.173 24 V CB 1.013 32.907 31.823 0.118 0.000 0.925 24 V HN 0.246 nan 8.190 nan 0.000 0.492 25 T N 3.687 118.177 114.554 -0.107 0.000 2.923 25 T HA 0.588 4.938 4.350 -0.000 0.000 0.311 25 T C -1.226 173.398 174.700 -0.127 0.000 1.183 25 T CA -0.544 61.462 62.100 -0.156 0.000 1.020 25 T CB 1.756 70.564 68.868 -0.100 0.000 1.165 25 T HN 0.350 nan 8.240 nan 0.000 0.482 26 V N 5.125 124.947 119.914 -0.154 0.000 2.435 26 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 26 V C 0.428 176.505 176.094 -0.029 0.000 1.030 26 V CA -0.868 61.392 62.300 -0.066 0.000 0.881 26 V CB 1.278 33.062 31.823 -0.065 0.000 0.983 26 V HN 0.837 nan 8.190 nan 0.000 0.445 27 L N 3.206 124.438 121.223 0.014 0.000 2.466 27 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 27 L C 1.844 178.727 176.870 0.023 0.000 1.189 27 L CA -0.130 54.720 54.840 0.017 0.000 0.813 27 L CB 1.185 43.263 42.059 0.032 0.000 1.118 27 L HN 0.878 nan 8.230 nan 0.000 0.471 28 S N -0.177 115.532 115.700 0.015 0.000 2.488 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.246 28 S C 0.618 175.233 174.600 0.025 0.000 0.992 28 S CA 1.259 59.467 58.200 0.015 0.000 0.963 28 S CB -1.036 62.170 63.200 0.010 0.000 0.754 28 S HN 0.860 nan 8.310 nan 0.000 0.519 29 N N -0.527 118.196 118.700 0.038 0.000 2.813 29 N HA 0.467 5.207 4.740 -0.000 0.000 0.282 29 N C 0.540 176.095 175.510 0.074 0.000 1.748 29 N CA -0.453 52.624 53.050 0.046 0.000 0.860 29 N CB 0.701 39.212 38.487 0.039 0.000 1.204 29 N HN 0.170 nan 8.380 nan 0.000 0.490 30 G N 1.706 110.560 108.800 0.089 0.000 2.485 30 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.315 30 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.315 30 G C -0.610 174.462 174.900 0.288 0.000 0.914 30 G CA 0.419 45.615 45.100 0.161 0.000 0.889 30 G HN 0.790 nan 8.290 nan 0.000 0.512 31 N N -0.063 118.766 118.700 0.214 0.000 2.816 31 N HA 0.369 5.109 4.740 -0.000 0.000 0.236 31 N C 0.448 176.042 175.510 0.139 0.000 1.076 31 N CA -0.831 52.350 53.050 0.218 0.000 0.902 31 N CB 0.765 39.331 38.487 0.131 0.000 1.149 31 N HN 0.241 nan 8.380 nan 0.000 0.506 32 I N 1.786 122.424 120.570 0.112 0.000 2.943 32 I HA -0.195 3.975 4.170 -0.000 0.000 0.296 32 I C 0.913 177.021 176.117 -0.015 0.000 1.220 32 I CA 0.855 62.138 61.300 -0.027 0.000 1.409 32 I CB -0.006 37.861 38.000 -0.223 0.000 1.374 32 I HN 0.458 nan 8.210 nan 0.000 0.545 33 Q N 7.175 126.971 119.800 -0.006 0.000 2.421 33 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 33 Q C 0.574 176.567 176.000 -0.011 0.000 1.024 33 Q CA -0.542 55.266 55.803 0.009 0.000 0.891 33 Q CB 0.931 29.676 28.738 0.012 0.000 1.222 33 Q HN 0.745 nan 8.270 nan 0.000 0.483 34 L N 1.993 123.206 121.223 -0.017 0.000 2.042 34 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 34 L C 1.223 178.043 176.870 -0.084 0.000 1.076 34 L CA 1.309 56.113 54.840 -0.059 0.000 0.749 34 L CB -0.710 41.284 42.059 -0.108 0.000 0.893 34 L HN 0.640 nan 8.230 nan 0.000 0.432 35 T N -2.482 112.025 114.554 -0.078 0.000 2.912 35 T HA 0.213 4.563 4.350 -0.000 0.000 0.280 35 T C -0.051 174.620 174.700 -0.047 0.000 0.989 35 T CA -0.754 61.295 62.100 -0.085 0.000 0.995 35 T CB 1.792 70.609 68.868 -0.084 0.000 1.077 35 T HN 0.029 nan 8.240 nan 0.000 0.531 36 N N 0.784 119.447 118.700 -0.061 0.000 2.524 36 N HA 0.186 4.926 4.740 -0.000 0.000 0.261 36 N C 0.575 176.041 175.510 -0.073 0.000 0.998 36 N CA -0.409 52.607 53.050 -0.056 0.000 0.915 36 N CB 0.913 39.367 38.487 -0.056 0.000 1.187 36 N HN 0.453 nan 8.380 nan 0.000 0.507 37 L N 3.178 124.360 121.223 -0.068 0.000 1.952 37 L HA -0.278 4.062 4.340 -0.000 0.000 0.231 37 L C 1.898 178.681 176.870 -0.145 0.000 1.088 37 L CA 1.650 56.422 54.840 -0.113 0.000 0.802 37 L CB -0.840 41.180 42.059 -0.065 0.000 0.903 37 L HN 0.605 nan 8.230 nan 0.000 0.439 38 N N 0.112 118.766 118.700 -0.076 0.000 2.659 38 N HA -0.151 4.589 4.740 -0.000 0.000 0.194 38 N C 0.672 176.150 175.510 -0.054 0.000 1.140 38 N CA 0.634 53.655 53.050 -0.047 0.000 0.936 38 N CB -0.349 38.135 38.487 -0.006 0.000 0.970 38 N HN 0.444 nan 8.380 nan 0.000 0.449 39 K N 0.604 120.959 120.400 -0.075 0.000 2.095 39 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 39 K C -0.560 175.994 176.600 -0.076 0.000 0.977 39 K CA -0.554 55.696 56.287 -0.061 0.000 0.900 39 K CB 1.422 33.890 32.500 -0.054 0.000 1.060 39 K HN -0.312 nan 8.250 nan 0.000 0.449 40 V N 3.395 123.279 119.914 -0.051 0.000 2.509 40 V HA 0.122 4.242 4.120 -0.000 0.000 0.284 40 V C -0.045 176.019 176.094 -0.049 0.000 1.047 40 V CA -0.525 61.746 62.300 -0.047 0.000 0.952 40 V CB 0.665 32.475 31.823 -0.022 0.000 0.988 40 V HN 1.078 nan 8.190 nan 0.000 0.469 41 N N 1.913 120.580 118.700 -0.054 0.000 2.671 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.261 41 N C 0.067 175.540 175.510 -0.061 0.000 1.053 41 N CA 0.420 53.441 53.050 -0.050 0.000 0.732 41 N CB -0.229 38.240 38.487 -0.030 0.000 0.887 41 N HN 0.738 nan 8.380 nan 0.000 0.546 42 S N 0.546 116.197 115.700 -0.082 0.000 2.565 42 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 42 S C -0.026 174.510 174.600 -0.107 0.000 1.326 42 S CA -0.359 57.786 58.200 -0.091 0.000 1.045 42 S CB 1.001 64.139 63.200 -0.103 0.000 0.918 42 S HN 0.210 nan 8.310 nan 0.000 0.505 43 V N 3.070 122.924 119.914 -0.100 0.000 2.711 43 V HA 0.746 4.866 4.120 -0.000 0.000 0.304 43 V C 0.219 176.256 176.094 -0.094 0.000 1.097 43 V CA -0.572 61.659 62.300 -0.114 0.000 0.906 43 V CB 1.800 33.564 31.823 -0.098 0.000 1.015 43 V HN 1.008 nan 8.190 nan 0.000 0.427 44 G N 3.953 112.689 108.800 -0.108 0.000 2.719 44 G HA2 0.768 4.728 3.960 -0.000 0.000 0.298 44 G HA3 0.768 4.728 3.960 -0.000 0.000 0.298 44 G C -1.225 173.645 174.900 -0.049 0.000 1.433 44 G CA -0.814 44.248 45.100 -0.063 0.000 1.034 44 G HN 0.597 nan 8.290 nan 0.000 0.517 45 R N 0.776 121.278 120.500 0.003 0.000 2.686 45 R HA 0.722 5.062 4.340 -0.000 0.000 0.283 45 R C -1.627 174.694 176.300 0.036 0.000 0.978 45 R CA -0.948 55.181 56.100 0.049 0.000 0.897 45 R CB 2.966 33.330 30.300 0.107 0.000 1.192 45 R HN 0.394 nan 8.270 nan 0.000 0.457 46 V N 4.813 124.735 119.914 0.013 0.000 2.540 46 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 46 V C -1.188 174.855 176.094 -0.084 0.000 1.035 46 V CA -0.694 61.539 62.300 -0.112 0.000 0.873 46 V CB 1.659 33.370 31.823 -0.186 0.000 0.992 46 V HN 0.590 nan 8.190 nan 0.000 0.428 47 L N 5.665 126.803 121.223 -0.142 0.000 2.388 47 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 47 L C -1.250 175.642 176.870 0.036 0.000 0.998 47 L CA -0.972 53.838 54.840 -0.050 0.000 0.817 47 L CB 2.171 44.152 42.059 -0.130 0.000 1.338 47 L HN 0.708 nan 8.230 nan 0.000 0.414 48 Y N 1.999 122.351 120.300 0.085 0.000 2.640 48 Y HA 0.245 4.795 4.550 -0.000 0.000 0.355 48 Y C 1.137 176.967 175.900 -0.116 0.000 1.088 48 Y CA -0.051 58.013 58.100 -0.060 0.000 1.443 48 Y CB 0.703 39.028 38.460 -0.225 0.000 1.224 48 Y HN 0.762 nan 8.280 nan 0.000 0.516 49 A N 6.627 129.181 122.820 -0.443 0.000 1.887 49 A HA -0.327 3.993 4.320 -0.000 0.000 0.225 49 A C 1.605 178.950 177.584 -0.399 0.000 1.464 49 A CA 1.877 53.678 52.037 -0.393 0.000 0.717 49 A CB -0.960 17.810 19.000 -0.383 0.000 0.848 49 A HN 0.836 nan 8.150 nan 0.000 0.477 50 M N 1.469 120.675 119.600 -0.656 0.000 2.240 50 M HA 0.061 4.541 4.480 -0.000 0.000 0.346 50 M C -2.220 174.020 176.300 -0.099 0.000 1.236 50 M CA -0.942 54.141 55.300 -0.362 0.000 0.986 50 M CB 0.401 32.793 32.600 -0.346 0.000 1.786 50 M HN 0.212 nan 8.290 nan 0.000 0.457 51 P HA 0.230 nan 4.420 nan 0.000 0.290 51 P C -1.360 176.001 177.300 0.102 0.000 1.276 51 P CA -0.427 62.696 63.100 0.038 0.000 0.808 51 P CB 1.105 32.801 31.700 -0.007 0.000 0.966 52 V N 4.654 124.665 119.914 0.162 0.000 2.427 52 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 52 V C 0.967 177.155 176.094 0.156 0.000 1.034 52 V CA -0.729 61.692 62.300 0.201 0.000 0.893 52 V CB 1.434 33.457 31.823 0.333 0.000 0.982 52 V HN 0.553 nan 8.190 nan 0.000 0.452 53 R N 4.951 125.521 120.500 0.116 0.000 2.216 53 R HA 0.374 4.714 4.340 -0.000 0.000 0.332 53 R C 0.646 177.026 176.300 0.133 0.000 1.056 53 R CA -0.245 55.884 56.100 0.049 0.000 0.901 53 R CB 0.632 30.933 30.300 0.002 0.000 1.039 53 R HN 0.889 nan 8.270 nan 0.000 0.456 54 I N 2.143 122.812 120.570 0.165 0.000 4.035 54 I HA 0.359 4.529 4.170 -0.000 0.000 0.321 54 I C -0.312 176.054 176.117 0.414 0.000 1.289 54 I CA -0.543 60.957 61.300 0.333 0.000 1.236 54 I CB 0.371 38.619 38.000 0.414 0.000 1.076 54 I HN 0.466 nan 8.210 nan 0.000 0.418 55 W N 1.111 122.491 121.300 0.132 0.000 3.624 55 W HA 0.572 5.232 4.660 -0.000 0.000 0.312 55 W C -1.801 174.767 176.519 0.082 0.000 1.203 55 W CA -1.170 56.243 57.345 0.113 0.000 1.225 55 W CB 0.513 30.041 29.460 0.112 0.000 1.321 55 W HN -0.188 nan 8.180 nan 0.000 0.506 56 S N 1.859 117.628 115.700 0.114 0.000 2.475 56 S HA 0.278 4.748 4.470 -0.000 0.000 0.281 56 S C 1.234 175.897 174.600 0.106 0.000 1.198 56 S CA 0.334 58.495 58.200 -0.065 0.000 1.063 56 S CB 1.204 64.411 63.200 0.011 0.000 0.972 56 S HN 0.500 nan 8.310 nan 0.000 0.486 57 S N 4.582 120.219 115.700 -0.106 0.000 2.453 57 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 57 S C 1.849 176.525 174.600 0.128 0.000 1.005 57 S CA 0.526 58.832 58.200 0.177 0.000 0.949 57 S CB -0.412 62.811 63.200 0.037 0.000 0.774 57 S HN 0.813 nan 8.310 nan 0.000 0.510 58 A N 2.405 125.255 122.820 0.050 0.000 1.854 58 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 58 A C 2.503 180.127 177.584 0.068 0.000 1.192 58 A CA 1.825 53.889 52.037 0.046 0.000 0.611 58 A CB -1.264 17.744 19.000 0.015 0.000 0.832 58 A HN 0.696 nan 8.150 nan 0.000 0.442 59 T N -4.823 109.779 114.554 0.080 0.000 3.037 59 T HA 0.407 4.757 4.350 -0.000 0.000 0.251 59 T C 1.358 176.128 174.700 0.115 0.000 1.079 59 T CA 1.108 63.258 62.100 0.084 0.000 1.067 59 T CB 0.152 69.063 68.868 0.072 0.000 0.948 59 T HN 1.737 nan 8.240 nan 0.000 0.496 60 G N 1.867 110.774 108.800 0.179 0.000 2.176 60 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 60 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 60 G C -0.308 174.709 174.900 0.194 0.000 1.024 60 G CA -0.024 45.202 45.100 0.211 0.000 0.755 60 G HN 0.707 nan 8.290 nan 0.000 0.507 61 N N -0.751 118.077 118.700 0.213 0.000 2.456 61 N HA 0.608 5.348 4.740 -0.000 0.000 0.296 61 N C -0.083 175.590 175.510 0.272 0.000 1.102 61 N CA -0.446 52.715 53.050 0.185 0.000 0.924 61 N CB 2.262 40.830 38.487 0.135 0.000 1.186 61 N HN 0.270 nan 8.380 nan 0.000 0.492 62 V N -0.681 119.375 119.914 0.237 0.000 2.459 62 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 62 V C 0.266 176.527 176.094 0.280 0.000 1.029 62 V CA -1.140 61.352 62.300 0.321 0.000 0.874 62 V CB 1.013 33.011 31.823 0.293 0.000 0.985 62 V HN 0.731 nan 8.190 nan 0.000 0.438 63 A N 3.482 126.511 122.820 0.348 0.000 2.371 63 A HA 0.693 5.013 4.320 -0.000 0.000 0.257 63 A C 0.564 178.365 177.584 0.361 0.000 1.089 63 A CA -0.183 52.034 52.037 0.300 0.000 0.794 63 A CB 0.258 19.448 19.000 0.316 0.000 1.029 63 A HN 0.954 nan 8.150 nan 0.000 0.488 64 S N 0.101 115.916 115.700 0.190 0.000 2.672 64 S HA 0.781 5.251 4.470 -0.000 0.000 0.276 64 S C -0.617 174.107 174.600 0.206 0.000 1.207 64 S CA -0.189 58.051 58.200 0.067 0.000 1.002 64 S CB 0.698 63.837 63.200 -0.102 0.000 0.998 64 S HN 0.899 nan 8.310 nan 0.000 0.542 65 F N -0.123 119.912 119.950 0.142 0.000 2.641 65 F HA 0.789 5.316 4.527 -0.000 0.000 0.308 65 F C -1.498 174.228 175.800 -0.124 0.000 1.105 65 F CA -1.412 56.549 58.000 -0.065 0.000 0.964 65 F CB 0.593 39.553 39.000 -0.066 0.000 1.294 65 F HN 0.422 nan 8.300 nan 0.000 0.442 66 L N 2.047 123.223 121.223 -0.078 0.000 2.330 66 L HA 0.943 5.283 4.340 -0.000 0.000 0.271 66 L C -0.540 176.209 176.870 -0.203 0.000 1.013 66 L CA 0.058 54.836 54.840 -0.104 0.000 0.816 66 L CB 2.212 44.172 42.059 -0.165 0.000 1.287 66 L HN 1.090 nan 8.230 nan 0.000 0.435 67 T N 1.688 116.218 114.554 -0.040 0.000 3.343 67 T HA 0.576 4.926 4.350 -0.000 0.000 0.383 67 T C -1.611 173.141 174.700 0.087 0.000 1.615 67 T CA 0.021 62.141 62.100 0.033 0.000 1.153 67 T CB 0.426 69.480 68.868 0.310 0.000 1.434 67 T HN 1.094 nan 8.240 nan 0.000 0.476 68 S N 2.868 118.645 115.700 0.130 0.000 2.618 68 S HA 1.016 5.486 4.470 -0.000 0.000 0.277 68 S C -1.302 173.470 174.600 0.288 0.000 1.138 68 S CA -0.867 57.325 58.200 -0.013 0.000 0.844 68 S CB 1.921 65.089 63.200 -0.053 0.000 1.127 68 S HN 1.354 nan 8.310 nan 0.000 0.474 69 F N -1.705 118.382 119.950 0.229 0.000 2.719 69 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 69 F C -0.955 174.909 175.800 0.106 0.000 1.138 69 F CA -0.887 57.273 58.000 0.266 0.000 0.943 69 F CB 1.031 40.231 39.000 0.333 0.000 1.304 69 F HN 0.787 nan 8.300 nan 0.000 0.445 70 S N 1.940 117.854 115.700 0.356 0.000 2.498 70 S HA 0.846 5.316 4.470 -0.000 0.000 0.317 70 S C -1.145 173.559 174.600 0.173 0.000 1.090 70 S CA -0.479 57.805 58.200 0.140 0.000 1.089 70 S CB 0.961 64.206 63.200 0.075 0.000 0.997 70 S HN 1.163 nan 8.310 nan 0.000 0.470 71 F N 0.132 120.133 119.950 0.084 0.000 2.577 71 F HA 0.875 5.402 4.527 -0.000 0.000 0.318 71 F C -0.642 175.167 175.800 0.016 0.000 1.065 71 F CA -1.286 56.712 58.000 -0.003 0.000 0.929 71 F CB 1.425 40.370 39.000 -0.091 0.000 1.237 71 F HN 0.737 nan 8.300 nan 0.000 0.468 72 E N 3.729 124.136 120.200 0.345 0.000 2.275 72 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 72 E C -1.943 174.775 176.600 0.196 0.000 0.882 72 E CA -0.911 55.625 56.400 0.228 0.000 0.758 72 E CB 1.861 31.623 29.700 0.104 0.000 1.195 72 E HN 0.878 nan 8.360 nan 0.000 0.419 73 M N 4.036 123.735 119.600 0.166 0.000 2.125 73 M HA 0.383 4.863 4.480 -0.000 0.000 0.321 73 M C -0.594 175.705 176.300 -0.002 0.000 0.983 73 M CA -0.630 54.676 55.300 0.010 0.000 0.934 73 M CB 1.886 34.490 32.600 0.007 0.000 1.542 73 M HN 0.302 nan 8.290 nan 0.000 0.424 74 K N 1.735 122.116 120.400 -0.033 0.000 2.203 74 K HA 0.421 4.740 4.320 -0.000 0.000 0.251 74 K C -1.166 175.425 176.600 -0.014 0.000 0.944 74 K CA -0.711 55.572 56.287 -0.008 0.000 0.829 74 K CB 1.567 34.072 32.500 0.008 0.000 1.125 74 K HN 0.496 nan 8.250 nan 0.000 0.430 75 D N 2.069 122.473 120.400 0.006 0.000 2.358 75 D HA 0.370 5.010 4.640 -0.000 0.000 0.244 75 D C -0.270 176.054 176.300 0.040 0.000 1.163 75 D CA 0.069 54.082 54.000 0.022 0.000 0.945 75 D CB 0.683 41.498 40.800 0.025 0.000 1.152 75 D HN 0.497 nan 8.370 nan 0.000 0.451 76 I N -3.233 117.379 120.570 0.070 0.000 2.667 76 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 76 I C -0.660 175.535 176.117 0.130 0.000 1.267 76 I CA -1.243 60.117 61.300 0.100 0.000 1.055 76 I CB 1.389 39.467 38.000 0.129 0.000 1.294 76 I HN 0.169 nan 8.210 nan 0.000 0.429 77 K N 2.972 123.412 120.400 0.067 0.000 2.397 77 K HA 0.209 4.529 4.320 -0.000 0.000 0.265 77 K C -0.835 175.743 176.600 -0.037 0.000 0.982 77 K CA -0.049 56.242 56.287 0.007 0.000 0.931 77 K CB 0.537 33.026 32.500 -0.018 0.000 0.943 77 K HN 0.661 nan 8.250 nan 0.000 0.501 78 D N 0.096 120.316 120.400 -0.300 0.000 2.593 78 D HA 0.131 4.771 4.640 -0.000 0.000 0.241 78 D C -0.999 175.156 176.300 -0.241 0.000 1.257 78 D CA -0.232 53.626 54.000 -0.235 0.000 0.828 78 D CB -0.047 40.592 40.800 -0.269 0.000 1.049 78 D HN 0.373 nan 8.370 nan 0.000 0.490 79 Y N 0.720 121.019 120.300 -0.002 0.000 2.352 79 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 79 Y C 0.565 176.461 175.900 -0.006 0.000 1.166 79 Y CA -1.275 56.819 58.100 -0.009 0.000 1.182 79 Y CB 0.771 39.224 38.460 -0.013 0.000 1.216 79 Y HN -0.214 nan 8.280 nan 0.000 0.474 80 D N 2.840 123.329 120.400 0.148 0.000 2.264 80 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 80 D C -2.647 173.691 176.300 0.063 0.000 1.070 80 D CA -1.623 52.432 54.000 0.091 0.000 0.912 80 D CB 0.757 41.606 40.800 0.081 0.000 1.193 80 D HN 0.199 nan 8.370 nan 0.000 0.427 81 P HA 0.290 nan 4.420 nan 0.000 0.269 81 P C -1.377 175.971 177.300 0.080 0.000 1.263 81 P CA 0.168 63.304 63.100 0.061 0.000 0.813 81 P CB 0.576 32.312 31.700 0.061 0.000 0.868 82 A N 3.230 126.073 122.820 0.039 0.000 2.594 82 A HA 0.440 4.760 4.320 -0.000 0.000 0.295 82 A C 0.050 177.696 177.584 0.102 0.000 1.071 82 A CA -0.516 51.542 52.037 0.035 0.000 0.685 82 A CB 1.225 20.051 19.000 -0.290 0.000 1.285 82 A HN 0.352 nan 8.150 nan 0.000 0.405 83 D N 0.288 120.771 120.400 0.139 0.000 2.423 83 D HA 0.391 5.031 4.640 -0.000 0.000 0.212 83 D C 0.962 177.396 176.300 0.223 0.000 1.060 83 D CA 1.444 55.556 54.000 0.188 0.000 0.872 83 D CB 1.330 42.228 40.800 0.163 0.000 1.012 83 D HN 1.200 nan 8.370 nan 0.000 0.503 84 G N 0.801 109.759 108.800 0.264 0.000 2.291 84 G HA2 0.113 4.073 3.960 -0.000 0.000 0.249 84 G HA3 0.113 4.073 3.960 -0.000 0.000 0.249 84 G C -1.740 173.275 174.900 0.192 0.000 1.340 84 G CA -0.868 44.399 45.100 0.278 0.000 1.017 84 G HN 0.040 nan 8.290 nan 0.000 0.470 85 I N 0.787 121.425 120.570 0.115 0.000 2.545 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 85 I C -0.747 175.454 176.117 0.140 0.000 1.040 85 I CA -0.766 60.536 61.300 0.002 0.000 1.068 85 I CB 2.202 40.006 38.000 -0.326 0.000 1.251 85 I HN 0.586 nan 8.210 nan 0.000 0.424 86 I N 6.446 127.051 120.570 0.058 0.000 2.493 86 I HA 0.326 4.496 4.170 -0.000 0.000 0.279 86 I C -1.160 175.014 176.117 0.095 0.000 1.045 86 I CA -0.648 60.693 61.300 0.069 0.000 1.106 86 I CB 1.041 38.944 38.000 -0.163 0.000 1.216 86 I HN 0.471 nan 8.210 nan 0.000 0.459 87 F N 10.442 130.393 119.950 0.002 0.000 2.502 87 F HA 0.453 4.980 4.527 -0.000 0.000 0.371 87 F C -1.038 174.738 175.800 -0.040 0.000 1.083 87 F CA -0.309 57.503 58.000 -0.313 0.000 1.174 87 F CB 0.230 39.007 39.000 -0.371 0.000 1.096 87 F HN 0.348 nan 8.300 nan 0.000 0.545 88 F N 5.587 124.997 119.950 -0.900 0.000 2.640 88 F HA 0.834 5.361 4.527 -0.000 0.000 0.324 88 F C -1.682 173.654 175.800 -0.774 0.000 1.077 88 F CA -2.449 55.102 58.000 -0.748 0.000 0.965 88 F CB 0.830 39.483 39.000 -0.579 0.000 1.351 88 F HN 0.211 nan 8.300 nan 0.000 0.487 89 I N 1.540 121.784 120.570 -0.544 0.000 2.545 89 I HA 0.842 5.012 4.170 -0.000 0.000 0.292 89 I C -0.387 175.554 176.117 -0.293 0.000 1.040 89 I CA -0.950 59.927 61.300 -0.705 0.000 1.068 89 I CB 1.625 39.156 38.000 -0.781 0.000 1.251 89 I HN 1.058 nan 8.210 nan 0.000 0.424 90 A N 6.308 128.936 122.820 -0.320 0.000 2.529 90 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 90 A C -3.029 174.443 177.584 -0.186 0.000 1.205 90 A CA -1.460 50.492 52.037 -0.141 0.000 0.671 90 A CB 1.447 20.485 19.000 0.063 0.000 1.301 90 A HN 0.394 nan 8.150 nan 0.000 0.450 91 P HA 0.233 nan 4.420 nan 0.000 0.275 91 P C 0.305 177.553 177.300 -0.086 0.000 1.228 91 P CA -0.026 62.996 63.100 -0.129 0.000 0.786 91 P CB 0.591 32.206 31.700 -0.142 0.000 0.927 92 E N 1.392 121.550 120.200 -0.069 0.000 2.273 92 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 92 E C 0.071 176.645 176.600 -0.044 0.000 1.002 92 E CA 1.577 57.943 56.400 -0.058 0.000 0.828 92 E CB -0.741 28.931 29.700 -0.046 0.000 0.747 92 E HN 0.524 nan 8.360 nan 0.000 0.491 93 D N 0.652 121.033 120.400 -0.032 0.000 2.561 93 D HA 0.001 4.641 4.640 -0.000 0.000 0.232 93 D C -0.232 176.067 176.300 -0.002 0.000 1.198 93 D CA -0.256 53.735 54.000 -0.015 0.000 0.826 93 D CB 0.601 41.398 40.800 -0.005 0.000 0.992 93 D HN -0.023 nan 8.370 nan 0.000 0.490 94 T N 0.134 114.686 114.554 -0.004 0.000 2.817 94 T HA 0.212 4.562 4.350 -0.000 0.000 0.293 94 T C -0.587 174.134 174.700 0.034 0.000 0.964 94 T CA -0.429 61.689 62.100 0.029 0.000 1.085 94 T CB 0.784 69.688 68.868 0.059 0.000 0.921 94 T HN 0.092 nan 8.240 nan 0.000 0.502 95 Q N 3.279 123.102 119.800 0.038 0.000 2.484 95 Q HA 0.442 4.782 4.340 -0.000 0.000 0.285 95 Q C -0.169 175.844 176.000 0.022 0.000 1.097 95 Q CA -0.898 54.921 55.803 0.026 0.000 0.802 95 Q CB 2.133 30.880 28.738 0.015 0.000 1.444 95 Q HN 0.736 nan 8.270 nan 0.000 0.429 96 I N 3.189 123.763 120.570 0.007 0.000 2.742 96 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 96 I C -1.853 174.257 176.117 -0.012 0.000 1.186 96 I CA -1.113 60.178 61.300 -0.016 0.000 1.417 96 I CB 0.041 38.027 38.000 -0.023 0.000 1.377 96 I HN 0.156 nan 8.210 nan 0.000 0.556 97 P HA -0.083 nan 4.420 nan 0.000 0.259 97 P C -0.321 176.976 177.300 -0.004 0.000 1.163 97 P CA 0.126 63.224 63.100 -0.002 0.000 0.760 97 P CB 0.410 32.107 31.700 -0.006 0.000 0.762 98 A N 4.083 126.904 122.820 0.003 0.000 2.466 98 A HA 0.420 4.740 4.320 -0.000 0.000 0.238 98 A C 1.677 179.261 177.584 0.001 0.000 1.074 98 A CA 0.349 52.387 52.037 0.001 0.000 0.774 98 A CB -0.873 18.130 19.000 0.004 0.000 1.015 98 A HN 0.885 nan 8.150 nan 0.000 0.498 99 G N 0.666 109.466 108.800 -0.000 0.000 2.309 99 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.286 99 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.286 99 G C 0.639 175.541 174.900 0.002 0.000 1.002 99 G CA 1.012 46.113 45.100 0.001 0.000 0.786 99 G HN 1.712 nan 8.290 nan 0.000 0.511 100 S N -0.300 115.398 115.700 -0.004 0.000 2.544 100 S HA 0.243 4.713 4.470 -0.000 0.000 0.290 100 S C 1.828 176.426 174.600 -0.004 0.000 1.276 100 S CA 0.145 58.341 58.200 -0.006 0.000 1.075 100 S CB -0.079 63.106 63.200 -0.025 0.000 0.849 100 S HN 0.964 nan 8.310 nan 0.000 0.494 101 I N 3.222 123.799 120.570 0.011 0.000 3.735 101 I HA 0.337 4.507 4.170 -0.000 0.000 0.310 101 I C 1.343 177.465 176.117 0.009 0.000 1.270 101 I CA 0.034 61.344 61.300 0.016 0.000 1.207 101 I CB -1.329 36.694 38.000 0.037 0.000 1.013 101 I HN 0.838 nan 8.210 nan 0.000 0.452 102 G N 2.168 110.963 108.800 -0.009 0.000 2.646 102 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.324 102 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.324 102 G C 0.906 175.810 174.900 0.006 0.000 1.195 102 G CA 0.953 46.036 45.100 -0.029 0.000 0.976 102 G HN 1.327 nan 8.290 nan 0.000 0.546 103 G N -0.629 108.176 108.800 0.007 0.000 2.596 103 G HA2 0.100 4.060 3.960 -0.000 0.000 0.334 103 G HA3 0.100 4.060 3.960 -0.000 0.000 0.334 103 G C 1.971 176.936 174.900 0.109 0.000 1.351 103 G CA 2.346 47.477 45.100 0.053 0.000 0.965 103 G HN 2.394 nan 8.290 nan 0.000 0.533 104 G N -0.808 108.136 108.800 0.240 0.000 2.537 104 G HA2 0.030 3.989 3.960 -0.000 0.000 0.220 104 G HA3 0.030 3.989 3.960 -0.000 0.000 0.220 104 G C 1.841 176.811 174.900 0.116 0.000 1.111 104 G CA 2.335 47.630 45.100 0.325 0.000 0.748 104 G HN 1.922 nan 8.290 nan 0.000 0.564 105 T N -1.398 113.185 114.554 0.049 0.000 3.118 105 T HA 0.155 4.505 4.350 -0.000 0.000 0.260 105 T C 1.727 176.340 174.700 -0.145 0.000 1.139 105 T CA 0.541 62.579 62.100 -0.104 0.000 1.085 105 T CB -0.265 68.574 68.868 -0.048 0.000 0.934 105 T HN 0.440 nan 8.240 nan 0.000 0.518 106 L N -0.030 121.128 121.223 -0.108 0.000 4.668 106 L HA -0.249 4.091 4.340 -0.000 0.000 0.439 106 L C 1.232 177.949 176.870 -0.257 0.000 1.120 106 L CA 0.749 55.487 54.840 -0.170 0.000 0.961 106 L CB -2.341 39.599 42.059 -0.199 0.000 1.918 106 L HN 0.748 nan 8.230 nan 0.000 0.926 107 G N -0.669 108.000 108.800 -0.220 0.000 2.291 107 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.271 107 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.271 107 G C 0.249 174.936 174.900 -0.355 0.000 1.099 107 G CA 0.402 45.362 45.100 -0.233 0.000 0.919 107 G HN 1.109 nan 8.290 nan 0.000 0.496 108 V N -3.791 115.917 119.914 -0.344 0.000 3.777 108 V HA 0.631 4.751 4.120 -0.000 0.000 0.285 108 V C 0.496 176.614 176.094 0.040 0.000 1.668 108 V CA 0.992 63.052 62.300 -0.401 0.000 1.178 108 V CB -0.066 31.045 31.823 -1.187 0.000 0.962 108 V HN 1.861 nan 8.190 nan 0.000 0.411 109 S N 0.870 116.584 115.700 0.023 0.000 2.632 109 S HA 0.792 5.262 4.470 -0.000 0.000 0.289 109 S C -0.879 173.730 174.600 0.016 0.000 1.115 109 S CA 0.019 58.267 58.200 0.080 0.000 0.889 109 S CB 2.587 65.809 63.200 0.036 0.000 1.116 109 S HN 0.513 nan 8.310 nan 0.000 0.486 110 D N 0.363 120.775 120.400 0.020 0.000 2.451 110 D HA 0.367 5.007 4.640 -0.000 0.000 0.259 110 D C 1.224 177.560 176.300 0.060 0.000 1.201 110 D CA -0.429 53.589 54.000 0.030 0.000 1.028 110 D CB -0.623 40.192 40.800 0.025 0.000 1.095 110 D HN 0.433 nan 8.370 nan 0.000 0.539 111 T N -0.615 113.989 114.554 0.083 0.000 2.665 111 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 111 T C 1.391 176.229 174.700 0.229 0.000 1.035 111 T CA 1.148 63.334 62.100 0.144 0.000 1.151 111 T CB -0.217 68.706 68.868 0.092 0.000 0.862 111 T HN 0.331 nan 8.240 nan 0.000 0.438 112 K N 0.803 121.293 120.400 0.151 0.000 2.616 112 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 112 K C 1.706 178.432 176.600 0.211 0.000 1.031 112 K CA 0.620 57.008 56.287 0.167 0.000 1.004 112 K CB -0.781 31.765 32.500 0.076 0.000 0.810 112 K HN 0.598 nan 8.250 nan 0.000 0.497 113 G N 0.462 109.350 108.800 0.147 0.000 2.168 113 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.263 113 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.263 113 G C 0.337 175.155 174.900 -0.137 0.000 0.977 113 G CA 0.532 45.505 45.100 -0.212 0.000 0.659 113 G HN 0.588 nan 8.290 nan 0.000 0.533 114 A N -0.764 122.019 122.820 -0.061 0.000 2.252 114 A HA 1.060 5.380 4.320 -0.000 0.000 0.305 114 A C 0.797 178.321 177.584 -0.099 0.000 1.097 114 A CA 0.455 52.429 52.037 -0.105 0.000 0.849 114 A CB 1.579 20.532 19.000 -0.079 0.000 1.142 114 A HN 2.156 nan 8.150 nan 0.000 0.499 115 G N -1.452 107.227 108.800 -0.202 0.000 2.328 115 G HA2 0.417 4.377 3.960 -0.000 0.000 0.295 115 G HA3 0.417 4.377 3.960 -0.000 0.000 0.295 115 G C -1.452 173.296 174.900 -0.253 0.000 1.413 115 G CA -0.686 44.338 45.100 -0.125 0.000 0.817 115 G HN 0.996 nan 8.290 nan 0.000 0.546 116 H N 0.383 119.357 119.070 -0.160 0.000 2.628 116 H HA 0.595 5.151 4.556 -0.000 0.000 0.250 116 H C -0.352 174.957 175.328 -0.031 0.000 1.442 116 H CA -0.755 55.204 56.048 -0.147 0.000 1.282 116 H CB -0.080 29.657 29.762 -0.041 0.000 1.487 116 H HN 0.503 nan 8.280 nan 0.000 0.544 117 F N 1.173 121.183 119.950 0.099 0.000 2.985 117 F HA 0.633 5.160 4.527 -0.000 0.000 0.322 117 F C -2.186 173.612 175.800 -0.004 0.000 1.187 117 F CA -1.175 56.833 58.000 0.012 0.000 0.910 117 F CB 0.889 39.911 39.000 0.036 0.000 1.411 117 F HN -0.078 nan 8.300 nan 0.000 0.492 118 V N 0.796 120.970 119.914 0.432 0.000 2.697 118 V HA 0.767 4.887 4.120 -0.000 0.000 0.296 118 V C -0.314 175.885 176.094 0.175 0.000 1.140 118 V CA 0.176 62.618 62.300 0.237 0.000 0.921 118 V CB 1.078 32.928 31.823 0.046 0.000 1.036 118 V HN 1.444 nan 8.190 nan 0.000 0.438 119 G N 3.076 111.995 108.800 0.197 0.000 2.682 119 G HA2 0.686 4.646 3.960 -0.000 0.000 0.303 119 G HA3 0.686 4.646 3.960 -0.000 0.000 0.303 119 G C -1.906 173.063 174.900 0.114 0.000 1.341 119 G CA -0.539 44.601 45.100 0.067 0.000 0.784 119 G HN 0.523 nan 8.290 nan 0.000 0.497 120 V N 1.372 121.380 119.914 0.155 0.000 2.376 120 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 120 V C -0.084 176.006 176.094 -0.008 0.000 1.015 120 V CA -0.669 61.689 62.300 0.097 0.000 0.834 120 V CB 0.929 32.882 31.823 0.217 0.000 1.001 120 V HN 0.917 nan 8.190 nan 0.000 0.428 121 E N 4.088 124.204 120.200 -0.139 0.000 2.283 121 E HA 0.608 4.958 4.350 -0.000 0.000 0.267 121 E C -1.467 174.884 176.600 -0.415 0.000 1.045 121 E CA -0.637 55.688 56.400 -0.124 0.000 0.884 121 E CB 1.451 31.124 29.700 -0.044 0.000 1.106 121 E HN 0.421 nan 8.360 nan 0.000 0.408 122 F N 1.144 121.060 119.950 -0.056 0.000 2.550 122 F HA 0.210 4.737 4.527 -0.000 0.000 0.348 122 F C -0.274 175.543 175.800 0.029 0.000 1.219 122 F CA -0.921 57.051 58.000 -0.047 0.000 1.203 122 F CB 0.958 39.878 39.000 -0.134 0.000 1.436 122 F HN 0.422 nan 8.300 nan 0.000 0.541 123 D N 1.491 121.867 120.400 -0.039 0.000 2.343 123 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 123 D C 1.090 177.407 176.300 0.029 0.000 1.187 123 D CA 0.434 54.383 54.000 -0.085 0.000 0.875 123 D CB 1.395 41.978 40.800 -0.361 0.000 1.136 123 D HN 0.534 nan 8.370 nan 0.000 0.469 124 T N 0.926 115.596 114.554 0.193 0.000 3.054 124 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 124 T C 0.168 175.028 174.700 0.266 0.000 1.035 124 T CA -0.270 61.957 62.100 0.212 0.000 0.941 124 T CB 0.018 69.007 68.868 0.200 0.000 1.026 124 T HN 0.330 nan 8.240 nan 0.000 0.533 125 Y N 1.451 121.832 120.300 0.134 0.000 2.386 125 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 125 Y C -0.497 175.513 175.900 0.184 0.000 1.002 125 Y CA -1.574 56.610 58.100 0.140 0.000 1.068 125 Y CB 2.228 40.759 38.460 0.119 0.000 1.203 125 Y HN 0.039 nan 8.280 nan 0.000 0.443 126 S N 4.507 119.901 115.700 -0.510 0.000 2.481 126 S HA 0.299 4.768 4.470 -0.000 0.000 0.276 126 S C -0.969 173.363 174.600 -0.446 0.000 1.247 126 S CA -0.219 57.779 58.200 -0.337 0.000 1.053 126 S CB -0.487 62.549 63.200 -0.273 0.000 0.925 126 S HN 0.681 nan 8.310 nan 0.000 0.491 127 N N 2.801 121.459 118.700 -0.070 0.000 2.623 127 N HA 0.218 4.958 4.740 -0.000 0.000 0.256 127 N C 0.881 176.373 175.510 -0.031 0.000 1.045 127 N CA -0.419 52.636 53.050 0.008 0.000 0.863 127 N CB 1.670 40.287 38.487 0.217 0.000 1.182 127 N HN 0.544 nan 8.380 nan 0.000 0.523 128 S N 1.468 117.121 115.700 -0.079 0.000 2.368 128 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 128 S C 1.594 176.124 174.600 -0.117 0.000 1.044 128 S CA 1.341 59.495 58.200 -0.076 0.000 1.062 128 S CB -0.398 62.760 63.200 -0.069 0.000 0.931 128 S HN 0.699 nan 8.310 nan 0.000 0.440 129 E N 1.005 121.062 120.200 -0.238 0.000 2.444 129 E HA -0.231 4.119 4.350 -0.000 0.000 0.205 129 E C 0.359 176.698 176.600 -0.434 0.000 1.054 129 E CA 1.301 57.465 56.400 -0.393 0.000 0.873 129 E CB -0.605 28.740 29.700 -0.593 0.000 0.793 129 E HN 0.828 nan 8.360 nan 0.000 0.549 130 Y N 0.178 120.496 120.300 0.030 0.000 2.675 130 Y HA 0.272 4.822 4.550 -0.000 0.000 0.248 130 Y C -0.022 175.891 175.900 0.022 0.000 1.161 130 Y CA -1.109 57.010 58.100 0.033 0.000 1.203 130 Y CB 0.039 38.533 38.460 0.056 0.000 1.262 130 Y HN -0.118 nan 8.280 nan 0.000 0.544 131 N N 1.481 120.240 118.700 0.098 0.000 2.746 131 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 131 N C -1.089 174.444 175.510 0.038 0.000 1.055 131 N CA 0.854 53.933 53.050 0.048 0.000 0.699 131 N CB -0.785 37.729 38.487 0.045 0.000 0.919 131 N HN 0.348 nan 8.380 nan 0.000 0.548 132 D N 0.708 121.130 120.400 0.037 0.000 2.302 132 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 132 D C -1.935 174.285 176.300 -0.133 0.000 1.094 132 D CA -1.248 52.748 54.000 -0.006 0.000 0.897 132 D CB 0.902 41.756 40.800 0.090 0.000 1.200 132 D HN 0.090 nan 8.370 nan 0.000 0.429 133 P HA 0.140 nan 4.420 nan 0.000 0.272 133 P C -2.039 175.166 177.300 -0.159 0.000 1.223 133 P CA -0.986 61.952 63.100 -0.269 0.000 0.784 133 P CB 0.224 31.676 31.700 -0.414 0.000 0.923 134 P HA -0.027 nan 4.420 nan 0.000 0.258 134 P C -0.361 176.938 177.300 -0.002 0.000 1.319 134 P CA 0.734 63.808 63.100 -0.044 0.000 0.785 134 P CB -0.263 31.416 31.700 -0.036 0.000 1.252 135 T N -4.665 109.921 114.554 0.054 0.000 2.792 135 T HA 0.256 4.606 4.350 -0.000 0.000 0.303 135 T C -0.797 174.081 174.700 0.297 0.000 1.310 135 T CA -0.927 61.244 62.100 0.118 0.000 1.007 135 T CB 0.975 69.892 68.868 0.082 0.000 1.335 135 T HN -0.253 nan 8.240 nan 0.000 0.504 136 D N 2.225 122.748 120.400 0.205 0.000 2.478 136 D HA 0.269 4.909 4.640 -0.000 0.000 0.234 136 D C 0.411 176.954 176.300 0.406 0.000 1.154 136 D CA 1.037 55.172 54.000 0.225 0.000 0.874 136 D CB 0.139 40.940 40.800 0.002 0.000 1.198 136 D HN 0.849 nan 8.370 nan 0.000 0.455 137 H N -2.980 116.336 119.070 0.409 0.000 2.917 137 H HA 0.438 4.994 4.556 -0.000 0.000 0.299 137 H C -1.638 173.905 175.328 0.359 0.000 1.418 137 H CA -0.912 55.376 56.048 0.401 0.000 1.138 137 H CB 0.096 29.982 29.762 0.208 0.000 1.830 137 H HN 0.109 nan 8.280 nan 0.000 0.514 138 V N 0.213 120.270 119.914 0.238 0.000 2.581 138 V HA 0.729 4.849 4.120 -0.000 0.000 0.303 138 V C 0.485 176.584 176.094 0.008 0.000 1.041 138 V CA 0.113 62.337 62.300 -0.126 0.000 0.907 138 V CB 1.492 33.139 31.823 -0.293 0.000 0.994 138 V HN 1.071 nan 8.190 nan 0.000 0.442 139 G N 3.508 112.260 108.800 -0.081 0.000 2.696 139 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 139 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 139 G C -1.544 173.350 174.900 -0.010 0.000 1.398 139 G CA -0.608 44.510 45.100 0.028 0.000 0.920 139 G HN 0.384 nan 8.290 nan 0.000 0.492 140 I N 1.960 122.549 120.570 0.032 0.000 2.321 140 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 140 I C -0.910 175.247 176.117 0.067 0.000 0.998 140 I CA -0.931 60.399 61.300 0.050 0.000 1.227 140 I CB 1.250 39.283 38.000 0.055 0.000 1.368 140 I HN 0.303 nan 8.210 nan 0.000 0.466 141 D N 6.430 126.889 120.400 0.098 0.000 2.375 141 D HA 0.472 5.112 4.640 -0.000 0.000 0.247 141 D C -0.508 175.862 176.300 0.117 0.000 1.061 141 D CA -0.261 53.815 54.000 0.126 0.000 0.834 141 D CB 3.084 44.019 40.800 0.226 0.000 1.247 141 D HN 0.067 nan 8.370 nan 0.000 0.489 142 V N 2.463 122.382 119.914 0.007 0.000 2.409 142 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 142 V C 0.439 176.401 176.094 -0.220 0.000 1.017 142 V CA -0.927 61.332 62.300 -0.069 0.000 0.841 142 V CB 0.837 32.639 31.823 -0.036 0.000 1.003 142 V HN 0.684 nan 8.190 nan 0.000 0.426 143 N N 2.121 120.532 118.700 -0.482 0.000 2.693 143 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 143 N C 0.008 175.178 175.510 -0.565 0.000 1.119 143 N CA 1.110 53.778 53.050 -0.636 0.000 0.717 143 N CB -0.351 37.948 38.487 -0.314 0.000 1.071 143 N HN 0.833 nan 8.380 nan 0.000 0.555 144 S N -1.817 113.558 115.700 -0.541 0.000 2.686 144 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 144 S C 0.169 174.758 174.600 -0.017 0.000 1.060 144 S CA -0.351 57.714 58.200 -0.224 0.000 0.845 144 S CB 0.782 63.900 63.200 -0.137 0.000 1.086 144 S HN 0.412 nan 8.310 nan 0.000 0.461 145 V N -0.127 119.762 119.914 -0.042 0.000 3.647 145 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 145 V C 0.581 176.676 176.094 0.002 0.000 1.314 145 V CA 0.995 63.279 62.300 -0.027 0.000 1.125 145 V CB -0.201 31.504 31.823 -0.197 0.000 0.907 145 V HN 0.766 nan 8.190 nan 0.000 0.434 146 D N 2.180 122.586 120.400 0.009 0.000 2.608 146 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 146 D C 0.519 176.849 176.300 0.051 0.000 1.123 146 D CA 0.199 54.243 54.000 0.073 0.000 1.030 146 D CB -0.448 40.402 40.800 0.082 0.000 1.093 146 D HN 0.420 nan 8.370 nan 0.000 0.497 147 S N 0.675 116.417 115.700 0.069 0.000 2.605 147 S HA -0.083 4.387 4.470 -0.000 0.000 0.309 147 S C 1.223 175.848 174.600 0.041 0.000 1.257 147 S CA -0.161 58.077 58.200 0.063 0.000 1.033 147 S CB 0.915 64.168 63.200 0.090 0.000 0.742 147 S HN 0.356 nan 8.310 nan 0.000 0.487 148 V N 1.856 121.791 119.914 0.035 0.000 3.271 148 V HA 0.366 4.486 4.120 -0.000 0.000 0.327 148 V C 0.131 176.241 176.094 0.027 0.000 1.389 148 V CA 0.107 62.422 62.300 0.024 0.000 1.156 148 V CB -0.671 31.162 31.823 0.016 0.000 1.103 148 V HN 0.806 nan 8.190 nan 0.000 0.453 149 K N 1.598 122.019 120.400 0.035 0.000 2.426 149 K HA 0.262 4.582 4.320 -0.000 0.000 0.332 149 K C -0.377 176.252 176.600 0.047 0.000 1.275 149 K CA 0.313 56.621 56.287 0.035 0.000 1.121 149 K CB 0.474 32.995 32.500 0.035 0.000 1.395 149 K HN 0.309 nan 8.250 nan 0.000 0.468 150 T N -0.781 113.800 114.554 0.046 0.000 2.937 150 T HA 0.846 5.196 4.350 -0.000 0.000 0.283 150 T C -0.668 174.076 174.700 0.074 0.000 1.012 150 T CA -0.790 61.352 62.100 0.071 0.000 0.997 150 T CB 1.888 70.764 68.868 0.014 0.000 1.136 150 T HN 0.720 nan 8.240 nan 0.000 0.551 151 V N 1.342 121.328 119.914 0.120 0.000 2.766 151 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 151 V C -3.054 173.164 176.094 0.207 0.000 1.237 151 V CA -1.694 60.681 62.300 0.125 0.000 0.934 151 V CB 1.859 33.741 31.823 0.098 0.000 1.068 151 V HN 0.824 nan 8.190 nan 0.000 0.451 152 P HA 0.039 nan 4.420 nan 0.000 0.257 152 P C -1.343 176.152 177.300 0.325 0.000 1.162 152 P CA 0.820 64.052 63.100 0.221 0.000 0.762 152 P CB 0.006 31.786 31.700 0.133 0.000 0.753 153 W N 4.408 125.801 121.300 0.154 0.000 2.975 153 W HA 0.550 5.210 4.660 -0.000 0.000 0.342 153 W C -1.336 175.266 176.519 0.139 0.000 1.168 153 W CA -0.811 56.620 57.345 0.144 0.000 1.141 153 W CB 1.469 31.028 29.460 0.165 0.000 1.445 153 W HN 0.130 nan 8.180 nan 0.000 0.560 154 N N 1.824 119.959 118.700 -0.941 0.000 2.284 154 N HA 0.508 5.248 4.740 -0.000 0.000 0.300 154 N C -1.789 172.865 175.510 -1.427 0.000 1.047 154 N CA -0.303 52.238 53.050 -0.847 0.000 0.821 154 N CB 2.124 40.387 38.487 -0.373 0.000 1.337 154 N HN 0.271 nan 8.380 nan 0.000 0.482 155 S N 2.378 117.530 115.700 -0.914 0.000 2.498 155 S HA 0.558 5.028 4.470 -0.000 0.000 0.317 155 S C -1.138 173.307 174.600 -0.257 0.000 1.090 155 S CA -0.570 57.227 58.200 -0.671 0.000 1.089 155 S CB 0.401 63.334 63.200 -0.445 0.000 0.997 155 S HN 0.300 nan 8.310 nan 0.000 0.470 156 V N 4.526 124.355 119.914 -0.141 0.000 2.427 156 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 156 V C 0.700 176.785 176.094 -0.015 0.000 1.034 156 V CA -0.727 61.535 62.300 -0.063 0.000 0.893 156 V CB 1.592 33.389 31.823 -0.042 0.000 0.982 156 V HN 0.968 nan 8.190 nan 0.000 0.452 157 S N 4.246 119.939 115.700 -0.011 0.000 2.593 157 S HA 0.263 4.733 4.470 -0.000 0.000 0.300 157 S C 1.484 176.090 174.600 0.011 0.000 1.267 157 S CA 0.772 58.974 58.200 0.003 0.000 1.065 157 S CB -0.107 63.095 63.200 0.004 0.000 0.807 157 S HN 2.099 nan 8.310 nan 0.000 0.499 158 G N 2.958 111.769 108.800 0.019 0.000 2.205 158 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.269 158 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.269 158 G C 0.342 175.258 174.900 0.027 0.000 0.977 158 G CA 0.398 45.512 45.100 0.024 0.000 0.652 158 G HN 1.604 nan 8.290 nan 0.000 0.539 159 A N -0.333 122.506 122.820 0.031 0.000 2.440 159 A HA 0.658 4.978 4.320 -0.000 0.000 0.251 159 A C 0.531 178.132 177.584 0.028 0.000 1.089 159 A CA 0.247 52.300 52.037 0.028 0.000 0.779 159 A CB 1.002 20.019 19.000 0.029 0.000 1.022 159 A HN 1.045 nan 8.150 nan 0.000 0.492 160 V N 3.157 123.071 119.914 0.000 0.000 2.539 160 V HA 0.481 4.601 4.120 -0.000 0.000 0.292 160 V C 0.009 176.041 176.094 -0.104 0.000 1.045 160 V CA -0.253 62.023 62.300 -0.039 0.000 0.945 160 V CB 1.491 33.303 31.823 -0.019 0.000 0.993 160 V HN 0.666 nan 8.190 nan 0.000 0.464 161 V N 4.249 124.006 119.914 -0.262 0.000 2.789 161 V HA 0.501 4.621 4.120 -0.000 0.000 0.311 161 V C -0.468 175.429 176.094 -0.329 0.000 1.073 161 V CA -1.099 60.997 62.300 -0.341 0.000 0.921 161 V CB 2.293 33.746 31.823 -0.617 0.000 1.009 161 V HN 0.815 nan 8.190 nan 0.000 0.426 162 K N 2.731 123.010 120.400 -0.203 0.000 2.339 162 K HA 0.720 5.040 4.320 -0.000 0.000 0.264 162 K C -1.395 175.090 176.600 -0.191 0.000 0.986 162 K CA -0.512 55.676 56.287 -0.164 0.000 0.866 162 K CB 2.090 34.537 32.500 -0.089 0.000 1.103 162 K HN 0.445 nan 8.250 nan 0.000 0.441 163 V N 2.552 122.285 119.914 -0.300 0.000 2.448 163 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 163 V C -0.139 175.706 176.094 -0.416 0.000 1.025 163 V CA -0.737 61.357 62.300 -0.344 0.000 0.859 163 V CB 1.794 33.350 31.823 -0.445 0.000 0.988 163 V HN 0.717 nan 8.190 nan 0.000 0.431 164 T N 4.181 118.601 114.554 -0.224 0.000 2.824 164 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 164 T C -0.507 174.135 174.700 -0.097 0.000 0.995 164 T CA -0.400 61.605 62.100 -0.160 0.000 1.009 164 T CB 1.756 70.570 68.868 -0.088 0.000 0.955 164 T HN 0.388 nan 8.240 nan 0.000 0.452 165 V N 4.425 124.320 119.914 -0.031 0.000 2.525 165 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 165 V C -0.503 175.661 176.094 0.117 0.000 1.034 165 V CA -0.761 61.598 62.300 0.098 0.000 0.863 165 V CB 1.589 33.562 31.823 0.250 0.000 0.999 165 V HN 0.790 nan 8.190 nan 0.000 0.423 166 I N 4.621 125.224 120.570 0.055 0.000 2.474 166 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 166 I C -1.420 174.634 176.117 -0.104 0.000 1.005 166 I CA -0.843 60.433 61.300 -0.040 0.000 1.113 166 I CB 2.078 40.041 38.000 -0.062 0.000 1.289 166 I HN 0.677 nan 8.210 nan 0.000 0.436 167 Y N 5.437 125.444 120.300 -0.489 0.000 2.445 167 Y HA 0.324 4.874 4.550 -0.000 0.000 0.332 167 Y C -0.714 174.944 175.900 -0.403 0.000 1.037 167 Y CA -1.239 56.491 58.100 -0.618 0.000 1.296 167 Y CB 0.891 38.468 38.460 -1.472 0.000 1.099 167 Y HN 0.568 nan 8.280 nan 0.000 0.496 168 D N 2.282 122.241 120.400 -0.734 0.000 2.308 168 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 168 D C 0.865 176.690 176.300 -0.792 0.000 1.127 168 D CA 0.473 54.123 54.000 -0.583 0.000 0.876 168 D CB 1.496 42.101 40.800 -0.325 0.000 1.176 168 D HN 0.480 nan 8.370 nan 0.000 0.446 169 S N 1.501 116.898 115.700 -0.505 0.000 2.478 169 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 169 S C 1.720 176.217 174.600 -0.171 0.000 1.008 169 S CA 0.516 58.525 58.200 -0.319 0.000 0.928 169 S CB -0.407 62.744 63.200 -0.081 0.000 0.781 169 S HN 0.434 nan 8.310 nan 0.000 0.518 170 S N 1.395 117.003 115.700 -0.154 0.000 2.603 170 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 170 S C 1.402 175.946 174.600 -0.094 0.000 0.972 170 S CA 0.906 59.050 58.200 -0.094 0.000 0.935 170 S CB -0.654 62.499 63.200 -0.078 0.000 0.769 170 S HN 0.832 nan 8.310 nan 0.000 0.536 171 T N -2.934 111.539 114.554 -0.134 0.000 3.073 171 T HA 0.326 4.676 4.350 -0.000 0.000 0.264 171 T C 0.084 174.725 174.700 -0.098 0.000 0.893 171 T CA -0.237 61.803 62.100 -0.100 0.000 0.863 171 T CB -0.435 68.373 68.868 -0.099 0.000 1.247 171 T HN 0.270 nan 8.240 nan 0.000 0.546 172 K N 1.739 122.030 120.400 -0.182 0.000 3.372 172 K HA -0.105 4.215 4.320 -0.000 0.000 0.272 172 K C -1.008 175.589 176.600 -0.005 0.000 1.037 172 K CA 0.706 56.934 56.287 -0.098 0.000 0.777 172 K CB -2.212 30.320 32.500 0.053 0.000 1.347 172 K HN 0.519 nan 8.250 nan 0.000 0.460 173 T N 1.399 115.857 114.554 -0.161 0.000 2.809 173 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 173 T C -0.616 174.118 174.700 0.056 0.000 1.015 173 T CA -0.758 61.326 62.100 -0.027 0.000 0.954 173 T CB 0.972 69.796 68.868 -0.073 0.000 0.950 173 T HN 0.237 nan 8.240 nan 0.000 0.450 174 L N 4.394 125.752 121.223 0.225 0.000 2.295 174 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 174 L C -0.297 176.649 176.870 0.127 0.000 1.079 174 L CA 0.087 55.079 54.840 0.254 0.000 0.830 174 L CB 0.104 42.315 42.059 0.253 0.000 1.200 174 L HN 0.492 nan 8.230 nan 0.000 0.438 175 S N 4.430 120.180 115.700 0.083 0.000 2.449 175 S HA 0.744 5.214 4.470 -0.000 0.000 0.310 175 S C -0.419 174.219 174.600 0.064 0.000 1.096 175 S CA -0.703 57.527 58.200 0.051 0.000 1.095 175 S CB 1.614 64.819 63.200 0.010 0.000 1.007 175 S HN 0.407 nan 8.310 nan 0.000 0.474 176 V N 1.746 121.693 119.914 0.054 0.000 2.581 176 V HA 0.876 4.996 4.120 -0.000 0.000 0.303 176 V C -0.131 175.970 176.094 0.011 0.000 1.041 176 V CA -0.823 61.505 62.300 0.046 0.000 0.907 176 V CB 1.700 33.554 31.823 0.051 0.000 0.994 176 V HN 1.003 nan 8.190 nan 0.000 0.442 177 A N 3.733 126.548 122.820 -0.008 0.000 2.605 177 A HA 0.708 5.027 4.320 -0.000 0.000 0.293 177 A C -0.888 176.681 177.584 -0.026 0.000 1.216 177 A CA -0.392 51.636 52.037 -0.015 0.000 0.742 177 A CB 1.011 20.000 19.000 -0.020 0.000 1.170 177 A HN 0.614 nan 8.150 nan 0.000 0.443 178 V N 2.294 122.202 119.914 -0.010 0.000 2.461 178 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 178 V C 0.329 176.445 176.094 0.035 0.000 1.047 178 V CA 0.160 62.456 62.300 -0.005 0.000 0.955 178 V CB 1.332 33.117 31.823 -0.064 0.000 0.988 178 V HN 0.792 nan 8.190 nan 0.000 0.471 179 T N 5.163 119.725 114.554 0.014 0.000 2.809 179 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 179 T C -0.028 174.706 174.700 0.058 0.000 1.015 179 T CA -0.474 61.647 62.100 0.034 0.000 0.954 179 T CB 0.407 69.272 68.868 -0.004 0.000 0.950 179 T HN 0.654 nan 8.240 nan 0.000 0.450 180 N N 1.941 120.715 118.700 0.124 0.000 2.503 180 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 180 N C 1.184 176.733 175.510 0.065 0.000 1.214 180 N CA -0.377 52.755 53.050 0.136 0.000 0.959 180 N CB 0.677 39.275 38.487 0.186 0.000 1.142 180 N HN 0.634 nan 8.380 nan 0.000 0.455 181 D N 1.196 121.625 120.400 0.049 0.000 2.412 181 D HA -0.346 4.294 4.640 -0.000 0.000 0.191 181 D C 0.786 177.099 176.300 0.023 0.000 1.019 181 D CA 2.199 56.213 54.000 0.024 0.000 0.866 181 D CB -0.359 40.453 40.800 0.020 0.000 0.966 181 D HN 0.821 nan 8.370 nan 0.000 0.459 182 N N -1.396 117.320 118.700 0.027 0.000 2.696 182 N HA -0.081 4.659 4.740 -0.000 0.000 0.196 182 N C 1.474 176.999 175.510 0.025 0.000 1.220 182 N CA 0.711 53.775 53.050 0.023 0.000 0.940 182 N CB -0.113 38.387 38.487 0.022 0.000 0.999 182 N HN 0.478 nan 8.380 nan 0.000 0.447 183 G N 0.207 109.024 108.800 0.029 0.000 2.253 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 183 G C -0.070 174.852 174.900 0.035 0.000 0.998 183 G CA 0.367 45.482 45.100 0.026 0.000 0.621 183 G HN 0.477 nan 8.290 nan 0.000 0.524 184 D N 0.274 120.703 120.400 0.048 0.000 2.325 184 D HA 0.520 5.160 4.640 -0.000 0.000 0.237 184 D C 0.901 177.245 176.300 0.072 0.000 1.328 184 D CA 1.189 55.225 54.000 0.060 0.000 0.918 184 D CB 0.558 41.403 40.800 0.075 0.000 1.156 184 D HN 1.082 nan 8.370 nan 0.000 0.485 185 I N -3.270 117.348 120.570 0.080 0.000 2.752 185 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 185 I C -1.415 174.762 176.117 0.099 0.000 1.219 185 I CA -0.434 60.914 61.300 0.079 0.000 1.030 185 I CB 2.479 40.506 38.000 0.046 0.000 1.259 185 I HN 0.085 nan 8.210 nan 0.000 0.423 186 T N 4.071 118.689 114.554 0.106 0.000 2.861 186 T HA 0.717 5.067 4.350 -0.000 0.000 0.287 186 T C -0.460 174.272 174.700 0.053 0.000 1.003 186 T CA -0.508 61.658 62.100 0.110 0.000 0.977 186 T CB 1.774 70.758 68.868 0.194 0.000 0.996 186 T HN 0.863 nan 8.240 nan 0.000 0.448 187 T N 0.357 114.938 114.554 0.046 0.000 2.896 187 T HA 0.861 5.211 4.350 -0.000 0.000 0.297 187 T C -0.895 173.820 174.700 0.025 0.000 1.108 187 T CA -0.868 61.247 62.100 0.024 0.000 1.004 187 T CB 1.703 70.584 68.868 0.022 0.000 1.159 187 T HN 0.649 nan 8.240 nan 0.000 0.499 188 I N 0.585 121.165 120.570 0.017 0.000 2.743 188 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 188 I C -1.337 174.797 176.117 0.027 0.000 1.343 188 I CA -0.753 60.560 61.300 0.021 0.000 1.038 188 I CB 1.684 39.692 38.000 0.013 0.000 1.311 188 I HN 1.199 nan 8.210 nan 0.000 0.426 189 A N 5.025 127.863 122.820 0.030 0.000 2.435 189 A HA 0.964 5.284 4.320 -0.000 0.000 0.296 189 A C -1.339 176.271 177.584 0.044 0.000 1.147 189 A CA -0.426 51.634 52.037 0.038 0.000 0.775 189 A CB 2.071 21.086 19.000 0.025 0.000 1.340 189 A HN 0.560 nan 8.150 nan 0.000 0.427 190 Q N -0.375 119.459 119.800 0.057 0.000 2.468 190 Q HA 0.394 4.734 4.340 -0.000 0.000 0.263 190 Q C -2.135 173.910 176.000 0.074 0.000 0.979 190 Q CA -0.354 55.484 55.803 0.059 0.000 0.932 190 Q CB 1.843 30.619 28.738 0.062 0.000 1.462 190 Q HN 0.685 nan 8.270 nan 0.000 0.403 191 V N 4.172 124.119 119.914 0.055 0.000 2.352 191 V HA 0.410 4.530 4.120 -0.000 0.000 0.253 191 V C -0.485 175.651 176.094 0.071 0.000 1.083 191 V CA -0.098 62.237 62.300 0.059 0.000 0.993 191 V CB 0.684 32.525 31.823 0.029 0.000 1.111 191 V HN 0.572 nan 8.190 nan 0.000 0.490 192 V N 4.143 124.128 119.914 0.119 0.000 2.540 192 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 192 V C -0.375 175.797 176.094 0.129 0.000 1.035 192 V CA -0.762 61.596 62.300 0.096 0.000 0.873 192 V CB 2.276 34.146 31.823 0.078 0.000 0.992 192 V HN 0.818 nan 8.190 nan 0.000 0.428 193 D N 3.808 124.244 120.400 0.059 0.000 2.479 193 D HA 0.324 4.964 4.640 -0.000 0.000 0.218 193 D C 1.098 177.391 176.300 -0.013 0.000 1.131 193 D CA -0.179 53.849 54.000 0.047 0.000 0.916 193 D CB 0.786 41.579 40.800 -0.012 0.000 1.022 193 D HN 0.450 nan 8.370 nan 0.000 0.515 194 L N 2.841 124.078 121.223 0.024 0.000 2.349 194 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 194 L C 2.231 178.993 176.870 -0.180 0.000 1.130 194 L CA 0.797 55.614 54.840 -0.039 0.000 0.791 194 L CB -0.236 41.822 42.059 -0.002 0.000 0.918 194 L HN 0.419 nan 8.230 nan 0.000 0.444 195 K N 0.906 121.126 120.400 -0.301 0.000 2.366 195 K HA -0.014 4.306 4.320 -0.000 0.000 0.198 195 K C 1.095 177.206 176.600 -0.815 0.000 1.044 195 K CA 0.892 56.667 56.287 -0.853 0.000 0.973 195 K CB 0.208 32.382 32.500 -0.544 0.000 0.767 195 K HN 0.241 nan 8.250 nan 0.000 0.475 196 A N 0.443 123.032 122.820 -0.385 0.000 2.705 196 A HA 0.278 4.598 4.320 -0.000 0.000 0.294 196 A C 0.246 177.753 177.584 -0.129 0.000 1.039 196 A CA -0.531 51.357 52.037 -0.250 0.000 1.005 196 A CB 0.400 19.297 19.000 -0.172 0.000 1.192 196 A HN 0.048 nan 8.150 nan 0.000 0.513 197 K N -0.993 119.346 120.400 -0.101 0.000 2.611 197 K HA 0.376 4.696 4.320 -0.000 0.000 0.209 197 K C -0.114 176.539 176.600 0.087 0.000 1.658 197 K CA 0.574 56.860 56.287 -0.002 0.000 1.080 197 K CB 0.435 32.923 32.500 -0.020 0.000 1.430 197 K HN 0.471 nan 8.250 nan 0.000 0.596 198 L N 1.780 123.035 121.223 0.054 0.000 2.277 198 L HA 0.545 4.885 4.340 -0.000 0.000 0.254 198 L C -2.470 174.568 176.870 0.281 0.000 1.044 198 L CA -2.112 52.781 54.840 0.088 0.000 0.842 198 L CB 2.157 44.238 42.059 0.037 0.000 1.422 198 L HN -0.183 nan 8.230 nan 0.000 0.422 199 P HA 0.211 nan 4.420 nan 0.000 0.278 199 P C -0.217 177.326 177.300 0.406 0.000 1.266 199 P CA -0.425 62.892 63.100 0.362 0.000 0.807 199 P CB 1.073 32.846 31.700 0.122 0.000 1.094 200 E N 0.431 120.554 120.200 -0.129 0.000 2.086 200 E HA -0.201 4.149 4.350 -0.000 0.000 0.205 200 E C 0.412 176.815 176.600 -0.329 0.000 1.027 200 E CA 1.468 57.281 56.400 -0.979 0.000 0.830 200 E CB -0.178 28.971 29.700 -0.918 0.000 0.751 200 E HN 0.424 nan 8.360 nan 0.000 0.456 201 R N 0.568 120.975 120.500 -0.156 0.000 2.428 201 R HA 0.365 4.705 4.340 -0.000 0.000 0.294 201 R C -0.012 176.275 176.300 -0.022 0.000 1.000 201 R CA -0.409 55.656 56.100 -0.058 0.000 0.960 201 R CB 1.721 31.986 30.300 -0.059 0.000 1.076 201 R HN 0.020 nan 8.270 nan 0.000 0.475 202 V N -1.691 118.216 119.914 -0.011 0.000 3.069 202 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 202 V C -1.092 174.955 176.094 -0.080 0.000 1.369 202 V CA -1.062 61.186 62.300 -0.088 0.000 1.047 202 V CB 2.222 33.934 31.823 -0.185 0.000 1.098 202 V HN 0.639 nan 8.190 nan 0.000 0.473 203 K N 0.026 120.302 120.400 -0.205 0.000 2.525 203 K HA 0.649 4.969 4.320 -0.000 0.000 0.254 203 K C -2.146 174.249 176.600 -0.341 0.000 0.934 203 K CA -0.255 55.955 56.287 -0.127 0.000 0.802 203 K CB 2.353 34.772 32.500 -0.135 0.000 1.295 203 K HN 0.547 nan 8.250 nan 0.000 0.433 204 F N 0.507 120.325 119.950 -0.221 0.000 2.425 204 F HA 0.735 5.262 4.527 -0.000 0.000 0.331 204 F C 0.911 176.548 175.800 -0.272 0.000 1.085 204 F CA -0.127 57.696 58.000 -0.295 0.000 1.028 204 F CB 2.213 41.186 39.000 -0.045 0.000 1.177 204 F HN 0.623 nan 8.300 nan 0.000 0.487 205 G N 1.140 109.627 108.800 -0.521 0.000 2.387 205 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 205 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 205 G C -2.262 172.258 174.900 -0.633 0.000 1.509 205 G CA -0.871 43.938 45.100 -0.485 0.000 0.806 205 G HN 0.235 nan 8.290 nan 0.000 0.546 206 F N 0.650 120.434 119.950 -0.276 0.000 2.450 206 F HA 0.806 5.333 4.527 -0.000 0.000 0.332 206 F C 0.721 176.556 175.800 0.059 0.000 1.093 206 F CA -0.821 57.112 58.000 -0.112 0.000 1.003 206 F CB 2.501 41.302 39.000 -0.332 0.000 1.151 206 F HN 0.444 nan 8.300 nan 0.000 0.474 207 S N 1.786 117.615 115.700 0.214 0.000 2.538 207 S HA 0.907 5.377 4.470 -0.000 0.000 0.288 207 S C -1.030 173.488 174.600 -0.137 0.000 1.108 207 S CA -0.360 57.835 58.200 -0.009 0.000 0.971 207 S CB 1.110 64.135 63.200 -0.292 0.000 1.041 207 S HN 0.940 nan 8.310 nan 0.000 0.483 208 A N 2.565 125.271 122.820 -0.190 0.000 2.386 208 A HA 0.982 5.302 4.320 -0.000 0.000 0.308 208 A C -0.275 177.125 177.584 -0.308 0.000 1.128 208 A CA -0.485 51.361 52.037 -0.318 0.000 0.789 208 A CB 1.615 20.286 19.000 -0.549 0.000 1.325 208 A HN 1.694 nan 8.150 nan 0.000 0.437 209 S N -0.831 114.676 115.700 -0.322 0.000 2.596 209 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 209 S C -0.242 174.264 174.600 -0.158 0.000 1.155 209 S CA -0.063 58.014 58.200 -0.204 0.000 0.827 209 S CB 1.259 64.379 63.200 -0.134 0.000 1.130 209 S HN 2.143 nan 8.310 nan 0.000 0.467 210 G N 0.162 108.896 108.800 -0.111 0.000 2.921 210 G HA2 0.828 4.788 3.960 -0.000 0.000 0.291 210 G HA3 0.828 4.788 3.960 -0.000 0.000 0.291 210 G C -0.554 174.300 174.900 -0.077 0.000 1.370 210 G CA -0.201 44.849 45.100 -0.084 0.000 0.847 210 G HN 1.679 nan 8.290 nan 0.000 0.532 211 S N -1.694 113.951 115.700 -0.091 0.000 3.359 211 S HA 0.480 4.950 4.470 -0.000 0.000 0.323 211 S C 1.207 175.766 174.600 -0.069 0.000 1.143 211 S CA -0.033 58.122 58.200 -0.074 0.000 0.989 211 S CB 0.655 63.800 63.200 -0.091 0.000 1.375 211 S HN 0.771 nan 8.310 nan 0.000 0.728 212 L N 0.765 121.966 121.223 -0.037 0.000 1.961 212 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 212 L C 1.962 178.861 176.870 0.049 0.000 1.075 212 L CA 2.039 56.881 54.840 0.003 0.000 0.749 212 L CB -0.879 41.192 42.059 0.021 0.000 0.890 212 L HN 0.901 nan 8.230 nan 0.000 0.433 213 G N -1.352 107.486 108.800 0.062 0.000 3.337 213 G HA2 0.192 4.152 3.960 -0.000 0.000 0.246 213 G HA3 0.192 4.152 3.960 -0.000 0.000 0.246 213 G C 0.516 175.455 174.900 0.065 0.000 1.131 213 G CA 0.309 45.516 45.100 0.179 0.000 0.773 213 G HN 0.490 nan 8.290 nan 0.000 0.544 214 G N 0.820 109.577 108.800 -0.071 0.000 2.922 214 G HA2 0.569 4.529 3.960 -0.000 0.000 0.335 214 G HA3 0.569 4.529 3.960 -0.000 0.000 0.335 214 G C -0.213 174.616 174.900 -0.117 0.000 1.016 214 G CA -0.683 44.335 45.100 -0.138 0.000 1.306 214 G HN 0.267 nan 8.290 nan 0.000 0.465 215 R N 1.502 121.930 120.500 -0.119 0.000 2.621 215 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 215 R C -0.806 175.463 176.300 -0.052 0.000 0.998 215 R CA -0.785 55.212 56.100 -0.172 0.000 0.895 215 R CB 2.204 32.181 30.300 -0.539 0.000 1.195 215 R HN 0.702 nan 8.270 nan 0.000 0.450 216 Q N 1.876 121.694 119.800 0.031 0.000 2.527 216 Q HA 0.388 4.728 4.340 -0.000 0.000 0.280 216 Q C -1.029 174.979 176.000 0.014 0.000 0.977 216 Q CA -0.950 54.850 55.803 -0.005 0.000 0.837 216 Q CB 1.372 30.060 28.738 -0.083 0.000 1.454 216 Q HN 0.463 nan 8.270 nan 0.000 0.387 217 I N 2.708 123.255 120.570 -0.039 0.000 2.421 217 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 217 I C -0.704 175.372 176.117 -0.069 0.000 1.089 217 I CA -0.123 61.181 61.300 0.006 0.000 1.354 217 I CB -0.137 37.869 38.000 0.010 0.000 1.413 217 I HN 0.491 nan 8.210 nan 0.000 0.513 218 H N 7.038 126.107 119.070 -0.001 0.000 2.597 218 H HA 0.557 5.113 4.556 -0.000 0.000 0.303 218 H C -0.580 174.743 175.328 -0.007 0.000 1.057 218 H CA -0.374 55.670 56.048 -0.006 0.000 1.261 218 H CB 0.773 30.506 29.762 -0.048 0.000 1.397 218 H HN 0.401 nan 8.280 nan 0.000 0.461 219 L N 4.015 125.304 121.223 0.111 0.000 2.365 219 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 219 L C -0.573 176.342 176.870 0.076 0.000 1.000 219 L CA -0.909 53.979 54.840 0.081 0.000 0.819 219 L CB 2.020 44.130 42.059 0.084 0.000 1.284 219 L HN 0.499 nan 8.230 nan 0.000 0.418 220 I N 2.645 123.229 120.570 0.024 0.000 2.330 220 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 220 I C 0.788 177.030 176.117 0.210 0.000 1.001 220 I CA -0.178 61.120 61.300 -0.004 0.000 1.193 220 I CB 1.552 39.386 38.000 -0.277 0.000 1.345 220 I HN 0.712 nan 8.210 nan 0.000 0.461 221 R N 3.105 123.726 120.500 0.202 0.000 2.189 221 R HA 0.110 4.450 4.340 -0.000 0.000 0.203 221 R C 0.079 176.503 176.300 0.208 0.000 1.012 221 R CA 0.404 56.624 56.100 0.200 0.000 1.015 221 R CB 0.304 30.676 30.300 0.120 0.000 0.938 221 R HN 0.808 nan 8.270 nan 0.000 0.472 222 S N -1.893 113.972 115.700 0.275 0.000 2.586 222 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 222 S C -2.221 172.681 174.600 0.502 0.000 1.131 222 S CA -1.175 57.186 58.200 0.269 0.000 0.848 222 S CB 1.159 64.445 63.200 0.143 0.000 1.091 222 S HN 0.246 nan 8.310 nan 0.000 0.453 223 W N 2.087 123.591 121.300 0.340 0.000 3.211 223 W HA 0.749 5.409 4.660 -0.000 0.000 0.335 223 W C -1.520 175.182 176.519 0.304 0.000 1.113 223 W CA -0.389 57.220 57.345 0.440 0.000 1.235 223 W CB 1.719 31.559 29.460 0.634 0.000 1.365 223 W HN 0.870 nan 8.180 nan 0.000 0.476 224 S N 5.033 120.865 115.700 0.219 0.000 2.568 224 S HA 0.855 5.325 4.470 -0.000 0.000 0.302 224 S C -1.680 172.641 174.600 -0.466 0.000 1.082 224 S CA -0.488 57.579 58.200 -0.222 0.000 1.009 224 S CB 2.144 65.282 63.200 -0.103 0.000 1.069 224 S HN 0.367 nan 8.310 nan 0.000 0.500 225 F N 0.543 119.851 119.950 -1.070 0.000 2.688 225 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 225 F C -1.379 173.869 175.800 -0.919 0.000 1.117 225 F CA 0.009 57.328 58.000 -1.135 0.000 0.976 225 F CB 1.703 39.519 39.000 -1.972 0.000 1.291 225 F HN 0.560 nan 8.300 nan 0.000 0.439 226 T N 2.588 116.466 114.554 -1.126 0.000 3.097 226 T HA 0.573 4.923 4.350 -0.000 0.000 0.332 226 T C -1.567 172.707 174.700 -0.710 0.000 1.269 226 T CA -0.841 60.875 62.100 -0.640 0.000 1.076 226 T CB 1.535 70.170 68.868 -0.388 0.000 1.209 226 T HN 0.739 nan 8.240 nan 0.000 0.474 227 S N 1.379 116.907 115.700 -0.288 0.000 2.547 227 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 227 S C -0.982 173.631 174.600 0.022 0.000 1.118 227 S CA -0.664 57.493 58.200 -0.072 0.000 0.947 227 S CB 1.999 65.295 63.200 0.160 0.000 1.053 227 S HN 0.541 nan 8.310 nan 0.000 0.482 228 T N 3.912 118.498 114.554 0.053 0.000 2.840 228 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 228 T C -1.380 173.372 174.700 0.087 0.000 0.991 228 T CA -0.448 61.681 62.100 0.048 0.000 0.964 228 T CB 1.064 69.936 68.868 0.006 0.000 0.954 228 T HN 0.716 nan 8.240 nan 0.000 0.438 229 L N 5.295 126.571 121.223 0.089 0.000 2.349 229 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 229 L C -1.093 175.819 176.870 0.069 0.000 0.996 229 L CA -0.822 54.079 54.840 0.103 0.000 0.825 229 L CB 0.654 42.787 42.059 0.124 0.000 1.243 229 L HN 0.474 nan 8.230 nan 0.000 0.412 230 I N 3.481 124.089 120.570 0.063 0.000 2.720 230 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 230 I C 0.422 176.567 176.117 0.047 0.000 1.090 230 I CA 0.371 61.698 61.300 0.045 0.000 1.384 230 I CB 1.407 39.429 38.000 0.037 0.000 1.420 230 I HN 0.779 nan 8.210 nan 0.000 0.575 231 T N 0.604 115.179 114.554 0.035 0.000 3.348 231 T HA 0.676 5.026 4.350 -0.000 0.000 0.328 231 T C -0.439 174.275 174.700 0.024 0.000 0.913 231 T CA -0.677 61.442 62.100 0.032 0.000 1.043 231 T CB 0.888 69.773 68.868 0.028 0.000 1.021 231 T HN 0.943 nan 8.240 nan 0.000 0.461 232 T N 0.000 114.569 114.554 0.025 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.112 62.100 0.020 0.000 1.349 232 T CB 0.000 68.877 68.868 0.016 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658