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 1ag9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AITGIFFGSD TGNTENIAKM IQKQLGKDVA DVHDIAKSSK EDLEAYDILL DATA SEQUENCE LGIPTWYYGE AQCDWDDFFP TLEEIDFNGK LVALFGCGDQ EDYAEYFCDA DATA SEQUENCE LGTIRDIIEP RGATIVGHWP TAGYHFEASK GLADDDHFVG LAIDEDRQPE DATA SEQUENCE LTAERVEKWV KQISEELHLD EILNA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.738 177.584 0.256 0.000 1.274 2 A CA 0.000 52.145 52.037 0.180 0.000 0.836 2 A CB 0.000 19.101 19.000 0.168 0.000 0.831 3 I N -1.952 118.737 120.570 0.197 0.000 2.617 3 I HA 0.133 4.303 4.170 -0.001 0.000 0.256 3 I C 0.543 176.846 176.117 0.311 0.000 1.167 3 I CA 1.242 62.675 61.300 0.221 0.000 1.469 3 I CB -0.358 37.723 38.000 0.135 0.000 1.098 3 I HN 0.353 nan 8.210 nan 0.000 0.436 4 T N 2.182 116.872 114.554 0.228 0.000 2.771 4 T HA 0.626 4.976 4.350 -0.001 0.000 0.281 4 T C 0.130 174.773 174.700 -0.095 0.000 0.982 4 T CA -0.427 61.740 62.100 0.111 0.000 0.978 4 T CB 1.508 70.412 68.868 0.061 0.000 0.930 4 T HN 0.413 nan 8.240 nan 0.000 0.447 5 G N 2.951 111.454 108.800 -0.495 0.000 2.437 5 G HA2 0.613 4.573 3.960 -0.001 0.000 0.315 5 G HA3 0.613 4.573 3.960 -0.001 0.000 0.315 5 G C -0.401 174.292 174.900 -0.344 0.000 1.210 5 G CA -0.633 43.842 45.100 -1.041 0.000 0.943 5 G HN 0.766 nan 8.290 nan 0.000 0.471 6 I N 2.089 122.518 120.570 -0.235 0.000 2.325 6 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 6 I C -0.788 175.263 176.117 -0.109 0.000 1.019 6 I CA -0.380 60.949 61.300 0.048 0.000 1.302 6 I CB 1.022 39.113 38.000 0.152 0.000 1.401 6 I HN 0.251 nan 8.210 nan 0.000 0.485 7 F N 7.479 127.550 119.950 0.202 0.000 2.427 7 F HA 0.436 4.963 4.527 -0.001 0.000 0.348 7 F C -0.045 175.861 175.800 0.177 0.000 1.125 7 F CA -0.783 57.266 58.000 0.081 0.000 0.989 7 F CB 1.125 40.113 39.000 -0.021 0.000 1.165 7 F HN 0.259 nan 8.300 nan 0.000 0.442 8 F N 0.750 120.795 119.950 0.157 0.000 2.575 8 F HA 1.019 5.546 4.527 -0.001 0.000 0.330 8 F C -0.281 175.503 175.800 -0.027 0.000 1.056 8 F CA -1.633 56.449 58.000 0.136 0.000 0.964 8 F CB 1.555 40.636 39.000 0.134 0.000 1.258 8 F HN 0.505 nan 8.300 nan 0.000 0.484 9 G N 0.424 109.324 108.800 0.167 0.000 2.617 9 G HA2 0.530 4.489 3.960 -0.001 0.000 0.306 9 G HA3 0.530 4.489 3.960 -0.001 0.000 0.306 9 G C -1.950 173.142 174.900 0.319 0.000 1.360 9 G CA -0.880 44.203 45.100 -0.029 0.000 0.983 9 G HN 0.880 nan 8.290 nan 0.000 0.496 10 S N 0.704 116.566 115.700 0.271 0.000 2.543 10 S HA 0.451 4.921 4.470 -0.001 0.000 0.271 10 S C -0.490 174.188 174.600 0.130 0.000 1.148 10 S CA -0.588 57.778 58.200 0.276 0.000 0.914 10 S CB 1.942 65.334 63.200 0.320 0.000 1.096 10 S HN 0.406 nan 8.310 nan 0.000 0.471 11 D N 1.875 122.340 120.400 0.108 0.000 2.290 11 D HA 0.086 4.726 4.640 -0.001 0.000 0.224 11 D C 1.782 178.084 176.300 0.003 0.000 0.967 11 D CA 1.693 55.620 54.000 -0.121 0.000 0.893 11 D CB 0.060 40.455 40.800 -0.676 0.000 1.037 11 D HN 0.675 nan 8.370 nan 0.000 0.477 12 T N -3.050 111.619 114.554 0.190 0.000 3.134 12 T HA 0.445 4.794 4.350 -0.001 0.000 0.260 12 T C 1.431 176.198 174.700 0.111 0.000 1.027 12 T CA 0.478 62.674 62.100 0.160 0.000 0.913 12 T CB 0.650 69.670 68.868 0.252 0.000 1.046 12 T HN 0.188 nan 8.240 nan 0.000 0.553 13 G N 1.798 110.659 108.800 0.101 0.000 2.179 13 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 13 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 13 G C 0.820 175.724 174.900 0.006 0.000 0.977 13 G CA 0.439 45.561 45.100 0.037 0.000 0.641 13 G HN 0.587 nan 8.290 nan 0.000 0.533 14 N N -0.049 118.680 118.700 0.049 0.000 2.106 14 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 14 N C 2.191 177.701 175.510 0.001 0.000 1.029 14 N CA 1.748 54.808 53.050 0.017 0.000 0.848 14 N CB -0.223 38.278 38.487 0.024 0.000 1.007 14 N HN 0.395 nan 8.380 nan 0.000 0.423 15 T N 0.536 115.115 114.554 0.043 0.000 2.867 15 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 15 T C 1.636 176.310 174.700 -0.043 0.000 1.057 15 T CA 0.916 63.063 62.100 0.078 0.000 1.136 15 T CB -0.171 68.778 68.868 0.135 0.000 0.874 15 T HN 0.356 nan 8.240 nan 0.000 0.466 16 E N 1.198 121.233 120.200 -0.274 0.000 2.077 16 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 16 E C 2.021 178.358 176.600 -0.439 0.000 0.989 16 E CA 0.998 56.899 56.400 -0.832 0.000 0.800 16 E CB -0.026 29.252 29.700 -0.704 0.000 0.746 16 E HN 0.285 nan 8.360 nan 0.000 0.452 17 N N 0.843 119.411 118.700 -0.220 0.000 2.069 17 N HA -0.159 4.581 4.740 -0.001 0.000 0.191 17 N C 1.838 177.269 175.510 -0.131 0.000 1.031 17 N CA 1.171 54.134 53.050 -0.146 0.000 0.852 17 N CB -0.257 38.178 38.487 -0.086 0.000 1.018 17 N HN 0.272 nan 8.380 nan 0.000 0.423 18 I N 1.214 121.728 120.570 -0.092 0.000 2.286 18 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 18 I C 2.273 178.273 176.117 -0.196 0.000 1.115 18 I CA 0.626 61.857 61.300 -0.115 0.000 1.392 18 I CB -1.610 36.368 38.000 -0.037 0.000 1.065 18 I HN 0.006 nan 8.210 nan 0.000 0.418 19 A N 1.076 123.852 122.820 -0.074 0.000 1.902 19 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 19 A C 2.375 179.891 177.584 -0.114 0.000 1.181 19 A CA 1.626 53.640 52.037 -0.039 0.000 0.623 19 A CB -0.491 18.561 19.000 0.087 0.000 0.818 19 A HN 0.377 nan 8.150 nan 0.000 0.443 20 K N -0.996 119.316 120.400 -0.147 0.000 2.155 20 K HA 0.017 4.337 4.320 -0.001 0.000 0.203 20 K C 2.062 178.603 176.600 -0.098 0.000 1.052 20 K CA 1.391 57.610 56.287 -0.113 0.000 0.948 20 K CB -0.243 32.185 32.500 -0.121 0.000 0.728 20 K HN 0.497 nan 8.250 nan 0.000 0.448 21 M N 0.503 120.034 119.600 -0.114 0.000 2.086 21 M HA -0.159 4.321 4.480 -0.001 0.000 0.261 21 M C 2.129 178.371 176.300 -0.098 0.000 1.067 21 M CA 1.636 56.878 55.300 -0.098 0.000 1.116 21 M CB -0.353 32.183 32.600 -0.106 0.000 1.348 21 M HN 0.105 nan 8.290 nan 0.000 0.407 22 I N -0.112 120.372 120.570 -0.144 0.000 2.179 22 I HA -0.338 3.832 4.170 -0.001 0.000 0.242 22 I C 2.693 178.765 176.117 -0.074 0.000 1.088 22 I CA 1.592 62.817 61.300 -0.124 0.000 1.357 22 I CB -0.665 37.204 38.000 -0.219 0.000 1.051 22 I HN 0.439 nan 8.210 nan 0.000 0.409 23 Q N 1.741 121.502 119.800 -0.066 0.000 2.096 23 Q HA -0.291 4.049 4.340 -0.001 0.000 0.204 23 Q C 2.270 178.250 176.000 -0.033 0.000 0.982 23 Q CA 1.945 57.725 55.803 -0.037 0.000 0.850 23 Q CB -0.093 28.626 28.738 -0.032 0.000 0.901 23 Q HN 0.377 nan 8.270 nan 0.000 0.422 24 K N 0.004 120.379 120.400 -0.041 0.000 2.057 24 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 24 K C 2.212 178.796 176.600 -0.027 0.000 1.049 24 K CA 1.648 57.916 56.287 -0.032 0.000 0.931 24 K CB -0.056 32.422 32.500 -0.037 0.000 0.714 24 K HN 0.316 nan 8.250 nan 0.000 0.440 25 Q N 0.348 120.129 119.800 -0.032 0.000 2.079 25 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 25 Q C 1.998 177.985 176.000 -0.023 0.000 0.974 25 Q CA 1.098 56.886 55.803 -0.025 0.000 0.840 25 Q CB 0.092 28.814 28.738 -0.027 0.000 0.898 25 Q HN 0.351 nan 8.270 nan 0.000 0.430 26 L N -0.426 120.782 121.223 -0.026 0.000 2.240 26 L HA 0.127 4.466 4.340 -0.001 0.000 0.211 26 L C 0.801 177.665 176.870 -0.009 0.000 1.106 26 L CA 0.455 55.283 54.840 -0.020 0.000 0.793 26 L CB -0.150 41.896 42.059 -0.022 0.000 0.927 26 L HN 0.424 nan 8.230 nan 0.000 0.446 27 G N 0.187 108.981 108.800 -0.010 0.000 3.039 27 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 27 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 27 G C 0.119 175.020 174.900 0.002 0.000 1.066 27 G CA -0.384 44.714 45.100 -0.004 0.000 0.774 27 G HN 0.124 nan 8.290 nan 0.000 0.591 28 K N 0.444 120.844 120.400 0.000 0.000 2.281 28 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 28 K C 2.109 178.721 176.600 0.020 0.000 1.046 28 K CA 1.784 58.075 56.287 0.005 0.000 0.938 28 K CB -0.024 32.475 32.500 -0.002 0.000 0.737 28 K HN 0.741 nan 8.250 nan 0.000 0.458 29 D N -0.041 120.371 120.400 0.020 0.000 2.347 29 D HA -0.085 4.554 4.640 -0.001 0.000 0.215 29 D C 1.488 177.813 176.300 0.041 0.000 0.976 29 D CA 0.661 54.678 54.000 0.029 0.000 0.884 29 D CB 0.071 40.885 40.800 0.022 0.000 0.915 29 D HN 0.025 nan 8.370 nan 0.000 0.526 30 V N -0.020 119.917 119.914 0.037 0.000 3.263 30 V HA 0.374 4.494 4.120 -0.001 0.000 0.248 30 V C 1.013 177.143 176.094 0.060 0.000 1.145 30 V CA 0.666 62.994 62.300 0.046 0.000 1.107 30 V CB 0.315 32.154 31.823 0.027 0.000 0.797 30 V HN 0.434 nan 8.190 nan 0.000 0.467 31 A N -0.361 122.487 122.820 0.047 0.000 2.449 31 A HA 0.669 4.989 4.320 -0.001 0.000 0.302 31 A C -1.527 176.079 177.584 0.037 0.000 1.048 31 A CA -0.600 51.462 52.037 0.043 0.000 0.708 31 A CB 1.302 20.311 19.000 0.015 0.000 1.274 31 A HN 0.171 nan 8.150 nan 0.000 0.410 32 D N 0.616 121.041 120.400 0.043 0.000 2.217 32 D HA 0.535 5.174 4.640 -0.001 0.000 0.248 32 D C -0.720 175.555 176.300 -0.042 0.000 1.008 32 D CA -0.114 53.901 54.000 0.026 0.000 0.914 32 D CB 2.160 43.074 40.800 0.191 0.000 1.182 32 D HN 0.188 nan 8.370 nan 0.000 0.451 33 V N 2.158 122.000 119.914 -0.119 0.000 2.448 33 V HA 0.289 4.409 4.120 -0.001 0.000 0.295 33 V C -0.370 175.571 176.094 -0.255 0.000 1.025 33 V CA -0.593 61.665 62.300 -0.070 0.000 0.859 33 V CB 1.637 33.473 31.823 0.021 0.000 0.988 33 V HN 0.481 nan 8.190 nan 0.000 0.431 34 H N 2.182 121.078 119.070 -0.290 0.000 2.717 34 H HA 0.364 4.920 4.556 -0.000 0.000 0.366 34 H C -1.290 173.734 175.328 -0.506 0.000 1.132 34 H CA -0.766 55.049 56.048 -0.388 0.000 1.180 34 H CB 2.859 32.167 29.762 -0.757 0.000 1.678 34 H HN 0.581 nan 8.280 nan 0.000 0.537 35 D N 2.202 122.330 120.400 -0.453 0.000 2.249 35 D HA 0.010 4.650 4.640 -0.001 0.000 0.246 35 D C 0.937 176.867 176.300 -0.617 0.000 1.114 35 D CA -0.436 52.973 54.000 -0.985 0.000 0.854 35 D CB 1.319 41.775 40.800 -0.575 0.000 1.132 35 D HN 0.388 nan 8.370 nan 0.000 0.461 36 I N 4.557 124.647 120.570 -0.801 0.000 2.335 36 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 36 I C 1.987 177.718 176.117 -0.644 0.000 1.129 36 I CA 1.498 62.268 61.300 -0.883 0.000 1.402 36 I CB -0.214 36.800 38.000 -1.642 0.000 1.069 36 I HN 0.538 nan 8.210 nan 0.000 0.424 37 A N -0.353 122.172 122.820 -0.491 0.000 2.125 37 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 37 A C 1.977 179.455 177.584 -0.176 0.000 1.156 37 A CA 1.418 53.284 52.037 -0.285 0.000 0.671 37 A CB -0.469 18.392 19.000 -0.232 0.000 0.794 37 A HN 0.531 nan 8.150 nan 0.000 0.459 38 K N -0.211 120.082 120.400 -0.179 0.000 2.537 38 K HA 0.278 4.597 4.320 -0.001 0.000 0.206 38 K C -0.549 176.037 176.600 -0.025 0.000 1.041 38 K CA -0.074 56.164 56.287 -0.081 0.000 1.090 38 K CB 0.888 33.346 32.500 -0.070 0.000 0.833 38 K HN 0.231 nan 8.250 nan 0.000 0.493 39 S N 0.624 116.289 115.700 -0.058 0.000 2.578 39 S HA 0.423 4.893 4.470 -0.001 0.000 0.301 39 S C -0.230 174.449 174.600 0.132 0.000 1.091 39 S CA -0.867 57.351 58.200 0.030 0.000 1.032 39 S CB 1.797 64.993 63.200 -0.007 0.000 1.064 39 S HN 0.299 nan 8.310 nan 0.000 0.508 40 S N 0.757 116.564 115.700 0.179 0.000 2.739 40 S HA 0.471 4.941 4.470 -0.001 0.000 0.306 40 S C 0.923 175.683 174.600 0.266 0.000 1.115 40 S CA -0.814 57.522 58.200 0.227 0.000 0.985 40 S CB 1.203 64.473 63.200 0.116 0.000 1.133 40 S HN 0.741 nan 8.310 nan 0.000 0.541 41 K N 0.362 120.869 120.400 0.179 0.000 2.103 41 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 41 K C 1.382 178.016 176.600 0.055 0.000 1.048 41 K CA 1.985 58.338 56.287 0.109 0.000 0.930 41 K CB -0.350 32.128 32.500 -0.037 0.000 0.716 41 K HN 0.678 nan 8.250 nan 0.000 0.444 42 E N 1.068 121.293 120.200 0.043 0.000 2.150 42 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 42 E C 1.617 178.244 176.600 0.045 0.000 0.985 42 E CA 1.316 57.730 56.400 0.023 0.000 0.814 42 E CB -0.179 29.533 29.700 0.021 0.000 0.752 42 E HN 0.360 nan 8.360 nan 0.000 0.466 43 D N -0.131 120.322 120.400 0.088 0.000 2.149 43 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 43 D C 1.677 178.099 176.300 0.203 0.000 0.990 43 D CA 0.887 54.989 54.000 0.170 0.000 0.839 43 D CB -0.068 40.876 40.800 0.239 0.000 0.948 43 D HN 0.130 nan 8.370 nan 0.000 0.460 44 L N 0.738 121.913 121.223 -0.079 0.000 2.127 44 L HA -0.015 4.325 4.340 -0.001 0.000 0.203 44 L C 2.182 179.084 176.870 0.054 0.000 1.080 44 L CA 1.084 55.802 54.840 -0.203 0.000 0.768 44 L CB -0.435 41.420 42.059 -0.339 0.000 0.924 44 L HN -0.048 nan 8.230 nan 0.000 0.444 45 E N 0.004 120.199 120.200 -0.009 0.000 2.209 45 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 45 E C 2.124 178.724 176.600 0.000 0.000 0.993 45 E CA 0.965 57.345 56.400 -0.035 0.000 0.819 45 E CB -0.240 29.420 29.700 -0.066 0.000 0.745 45 E HN 0.503 nan 8.360 nan 0.000 0.477 46 A N 0.400 123.218 122.820 -0.004 0.000 2.172 46 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 46 A C 0.277 177.728 177.584 -0.222 0.000 1.154 46 A CA 0.818 52.770 52.037 -0.140 0.000 0.701 46 A CB -0.170 18.684 19.000 -0.245 0.000 0.789 46 A HN 0.137 nan 8.150 nan 0.000 0.465 47 Y N -1.435 118.917 120.300 0.085 0.000 2.487 47 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 47 Y C 0.604 176.563 175.900 0.098 0.000 1.076 47 Y CA -1.038 57.131 58.100 0.114 0.000 1.115 47 Y CB 1.401 39.973 38.460 0.188 0.000 1.235 47 Y HN 0.110 nan 8.280 nan 0.000 0.468 48 D N 1.574 122.133 120.400 0.265 0.000 2.407 48 D HA 0.224 4.863 4.640 -0.001 0.000 0.208 48 D C -0.354 176.060 176.300 0.190 0.000 1.083 48 D CA 0.820 54.930 54.000 0.183 0.000 0.844 48 D CB 0.924 41.798 40.800 0.123 0.000 0.967 48 D HN 0.359 nan 8.370 nan 0.000 0.506 49 I N 1.846 122.554 120.570 0.230 0.000 2.468 49 I HA 0.267 4.437 4.170 -0.001 0.000 0.284 49 I C -0.902 175.327 176.117 0.187 0.000 1.038 49 I CA -0.386 61.020 61.300 0.176 0.000 1.083 49 I CB 2.142 40.224 38.000 0.136 0.000 1.223 49 I HN -0.362 nan 8.210 nan 0.000 0.443 50 L N 6.837 128.173 121.223 0.189 0.000 2.365 50 L HA 0.620 4.959 4.340 -0.001 0.000 0.273 50 L C -0.893 176.114 176.870 0.228 0.000 1.000 50 L CA -0.684 54.285 54.840 0.215 0.000 0.819 50 L CB 2.244 44.460 42.059 0.263 0.000 1.284 50 L HN 0.400 nan 8.230 nan 0.000 0.418 51 L N 4.947 126.345 121.223 0.291 0.000 2.343 51 L HA 0.540 4.880 4.340 -0.001 0.000 0.278 51 L C -0.869 176.282 176.870 0.468 0.000 0.996 51 L CA -0.466 54.622 54.840 0.413 0.000 0.831 51 L CB 1.601 43.931 42.059 0.451 0.000 1.232 51 L HN 0.438 nan 8.230 nan 0.000 0.413 52 L N 3.159 124.560 121.223 0.297 0.000 2.287 52 L HA 0.637 4.977 4.340 -0.001 0.000 0.287 52 L C 0.536 177.173 176.870 -0.389 0.000 1.022 52 L CA -0.497 54.415 54.840 0.119 0.000 0.814 52 L CB 1.655 43.704 42.059 -0.018 0.000 1.217 52 L HN 0.629 nan 8.230 nan 0.000 0.420 53 G N 4.204 112.665 108.800 -0.564 0.000 2.368 53 G HA2 0.670 4.629 3.960 -0.001 0.000 0.320 53 G HA3 0.670 4.629 3.960 -0.001 0.000 0.320 53 G C -1.103 173.623 174.900 -0.290 0.000 1.158 53 G CA -0.328 44.016 45.100 -1.260 0.000 0.912 53 G HN 0.591 nan 8.290 nan 0.000 0.456 54 I N 4.412 124.765 120.570 -0.363 0.000 2.571 54 I HA 0.412 4.581 4.170 -0.001 0.000 0.286 54 I C -2.565 173.477 176.117 -0.125 0.000 1.134 54 I CA -2.645 58.571 61.300 -0.140 0.000 1.052 54 I CB 3.379 41.123 38.000 -0.428 0.000 1.237 54 I HN 0.314 nan 8.210 nan 0.000 0.435 55 P HA 0.285 nan 4.420 nan 0.000 0.279 55 P C -0.968 176.298 177.300 -0.057 0.000 1.252 55 P CA -0.201 62.860 63.100 -0.065 0.000 0.811 55 P CB 1.314 33.055 31.700 0.067 0.000 1.035 56 T N 1.790 116.188 114.554 -0.259 0.000 2.795 56 T HA 0.396 4.745 4.350 -0.001 0.000 0.282 56 T C -0.717 173.755 174.700 -0.380 0.000 0.980 56 T CA 0.050 62.023 62.100 -0.211 0.000 1.012 56 T CB 0.365 69.084 68.868 -0.247 0.000 0.936 56 T HN 0.384 nan 8.240 nan 0.000 0.457 57 W N 0.434 121.629 121.300 -0.174 0.000 2.992 57 W HA 0.497 5.157 4.660 -0.001 0.000 0.342 57 W C -0.485 175.925 176.519 -0.182 0.000 1.176 57 W CA -1.155 56.060 57.345 -0.217 0.000 1.118 57 W CB 0.553 29.947 29.460 -0.110 0.000 1.457 57 W HN 0.668 nan 8.180 nan 0.000 0.573 58 Y N 2.327 122.581 120.300 -0.077 0.000 2.981 58 Y HA -0.361 4.189 4.550 -0.001 0.000 0.204 58 Y C -0.455 175.388 175.900 -0.093 0.000 1.265 58 Y CA 0.993 59.035 58.100 -0.097 0.000 0.941 58 Y CB -1.800 36.715 38.460 0.092 0.000 1.254 58 Y HN 0.428 nan 8.280 nan 0.000 0.469 59 Y N -0.698 119.275 120.300 -0.545 0.000 3.018 59 Y HA -0.090 4.459 4.550 -0.001 0.000 0.181 59 Y C 1.354 176.836 175.900 -0.696 0.000 1.542 59 Y CA 1.328 58.895 58.100 -0.888 0.000 0.975 59 Y CB -1.294 36.538 38.460 -1.045 0.000 1.379 59 Y HN 1.144 nan 8.280 nan 0.000 0.423 60 G N -1.045 107.618 108.800 -0.228 0.000 2.157 60 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.248 60 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.248 60 G C -0.026 174.915 174.900 0.069 0.000 0.979 60 G CA 0.051 45.186 45.100 0.058 0.000 0.650 60 G HN 0.377 nan 8.290 nan 0.000 0.529 61 E N 0.309 120.548 120.200 0.064 0.000 2.283 61 E HA 0.662 5.011 4.350 -0.001 0.000 0.271 61 E C 0.740 177.415 176.600 0.125 0.000 1.031 61 E CA 0.157 56.636 56.400 0.131 0.000 0.868 61 E CB 1.331 31.148 29.700 0.195 0.000 1.094 61 E HN 0.779 nan 8.360 nan 0.000 0.401 62 A N 2.589 125.488 122.820 0.131 0.000 2.462 62 A HA 0.020 4.339 4.320 -0.001 0.000 0.243 62 A C 0.609 178.249 177.584 0.093 0.000 1.076 62 A CA -0.295 51.801 52.037 0.099 0.000 0.773 62 A CB 0.243 19.279 19.000 0.061 0.000 1.010 62 A HN 0.532 nan 8.150 nan 0.000 0.493 63 Q N 1.077 120.974 119.800 0.162 0.000 2.310 63 Q HA -0.084 4.255 4.340 -0.001 0.000 0.315 63 Q C 1.559 177.566 176.000 0.011 0.000 1.081 63 Q CA 0.792 56.698 55.803 0.172 0.000 0.981 63 Q CB 0.297 29.190 28.738 0.259 0.000 1.184 63 Q HN 1.033 nan 8.270 nan 0.000 0.389 64 C N 3.153 122.398 119.300 -0.091 0.000 2.396 64 C HA -0.175 4.285 4.460 -0.001 0.000 0.277 64 C C 1.548 176.465 174.990 -0.123 0.000 1.231 64 C CA 1.190 60.135 59.018 -0.122 0.000 1.775 64 C CB -0.560 27.080 27.740 -0.167 0.000 2.036 64 C HN 0.817 nan 8.230 nan 0.000 0.484 65 D N -0.565 119.754 120.400 -0.136 0.000 2.149 65 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 65 D C 1.890 178.073 176.300 -0.195 0.000 0.972 65 D CA 1.282 55.172 54.000 -0.183 0.000 0.835 65 D CB -0.499 40.145 40.800 -0.262 0.000 0.966 65 D HN 0.807 nan 8.370 nan 0.000 0.476 66 W N 1.323 122.477 121.300 -0.244 0.000 2.388 66 W HA -0.144 4.516 4.660 -0.000 0.000 0.294 66 W C 2.146 178.206 176.519 -0.764 0.000 1.212 66 W CA 0.662 57.790 57.345 -0.362 0.000 1.271 66 W CB -0.024 29.238 29.460 -0.330 0.000 1.126 66 W HN -0.042 nan 8.180 nan 0.000 0.535 67 D N 0.146 120.267 120.400 -0.464 0.000 2.117 67 D HA -0.219 4.421 4.640 -0.001 0.000 0.197 67 D C 1.548 177.716 176.300 -0.220 0.000 0.987 67 D CA 1.756 55.415 54.000 -0.568 0.000 0.829 67 D CB -0.205 40.456 40.800 -0.231 0.000 0.961 67 D HN -0.079 nan 8.370 nan 0.000 0.460 68 D N -0.974 119.365 120.400 -0.101 0.000 2.178 68 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 68 D C 1.538 177.875 176.300 0.062 0.000 0.980 68 D CA 0.544 54.535 54.000 -0.016 0.000 0.842 68 D CB -0.348 40.438 40.800 -0.024 0.000 0.948 68 D HN 0.301 nan 8.370 nan 0.000 0.472 69 F N 0.033 119.947 119.950 -0.061 0.000 2.615 69 F HA -0.034 4.493 4.527 -0.001 0.000 0.297 69 F C 1.726 177.682 175.800 0.260 0.000 1.124 69 F CA 0.192 58.219 58.000 0.045 0.000 1.451 69 F CB 0.055 39.026 39.000 -0.049 0.000 1.103 69 F HN -0.222 nan 8.300 nan 0.000 0.569 70 F N 1.425 121.547 119.950 0.286 0.000 2.085 70 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 70 F C -0.296 175.530 175.800 0.044 0.000 1.096 70 F CA 1.288 59.405 58.000 0.195 0.000 1.227 70 F CB -2.648 36.441 39.000 0.148 0.000 0.983 70 F HN 0.030 nan 8.300 nan 0.000 0.482 71 P HA -0.131 nan 4.420 nan 0.000 0.216 71 P C 1.734 179.001 177.300 -0.056 0.000 1.153 71 P CA 2.468 65.594 63.100 0.043 0.000 0.858 71 P CB -0.226 31.480 31.700 0.010 0.000 0.789 72 T N -0.433 113.991 114.554 -0.218 0.000 2.777 72 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 72 T C 1.670 176.225 174.700 -0.240 0.000 1.040 72 T CA 0.812 62.681 62.100 -0.384 0.000 1.141 72 T CB -0.906 67.423 68.868 -0.899 0.000 0.868 72 T HN -0.005 nan 8.240 nan 0.000 0.444 73 L N 1.567 122.745 121.223 -0.075 0.000 2.131 73 L HA -0.041 4.299 4.340 -0.001 0.000 0.210 73 L C 2.150 179.160 176.870 0.233 0.000 1.092 73 L CA 1.713 56.726 54.840 0.289 0.000 0.759 73 L CB -0.530 41.881 42.059 0.587 0.000 0.903 73 L HN 0.272 nan 8.230 nan 0.000 0.435 74 E N -0.375 119.895 120.200 0.116 0.000 2.418 74 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 74 E C 0.807 177.438 176.600 0.052 0.000 1.026 74 E CA 0.872 57.322 56.400 0.084 0.000 0.862 74 E CB -0.010 29.710 29.700 0.033 0.000 0.799 74 E HN 0.716 nan 8.360 nan 0.000 0.518 75 E N 0.911 121.114 120.200 0.005 0.000 2.499 75 E HA 0.190 4.539 4.350 -0.001 0.000 0.207 75 E C -0.046 176.505 176.600 -0.081 0.000 1.034 75 E CA -0.126 56.253 56.400 -0.035 0.000 1.098 75 E CB 0.158 29.826 29.700 -0.054 0.000 1.148 75 E HN 0.107 nan 8.360 nan 0.000 0.447 76 I N 1.372 121.875 120.570 -0.112 0.000 2.433 76 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 76 I C -0.594 175.242 176.117 -0.470 0.000 1.001 76 I CA -1.203 59.883 61.300 -0.357 0.000 1.119 76 I CB 1.737 39.386 38.000 -0.584 0.000 1.289 76 I HN -0.001 nan 8.210 nan 0.000 0.438 77 D N 5.220 125.391 120.400 -0.382 0.000 2.316 77 D HA 0.213 4.853 4.640 -0.001 0.000 0.245 77 D C -0.000 176.103 176.300 -0.328 0.000 1.171 77 D CA 0.113 53.980 54.000 -0.220 0.000 0.856 77 D CB 0.595 41.329 40.800 -0.110 0.000 1.090 77 D HN 0.256 nan 8.370 nan 0.000 0.476 78 F N 1.554 121.515 119.950 0.018 0.000 2.693 78 F HA 0.201 4.728 4.527 -0.001 0.000 0.303 78 F C 1.163 176.979 175.800 0.025 0.000 1.097 78 F CA -0.600 57.416 58.000 0.026 0.000 1.330 78 F CB -0.113 38.901 39.000 0.023 0.000 1.067 78 F HN 0.197 nan 8.300 nan 0.000 0.565 79 N N 1.024 119.805 118.700 0.135 0.000 2.447 79 N HA 0.158 4.897 4.740 -0.001 0.000 0.263 79 N C 1.264 176.819 175.510 0.076 0.000 1.226 79 N CA 1.414 54.520 53.050 0.093 0.000 0.906 79 N CB 0.981 39.501 38.487 0.055 0.000 1.060 79 N HN 0.482 nan 8.380 nan 0.000 0.468 80 G N 1.837 110.683 108.800 0.078 0.000 2.176 80 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 80 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 80 G C -0.022 174.932 174.900 0.089 0.000 0.979 80 G CA 0.044 45.185 45.100 0.068 0.000 0.641 80 G HN 0.538 nan 8.290 nan 0.000 0.530 81 K N -0.107 120.369 120.400 0.127 0.000 2.156 81 K HA 0.739 5.058 4.320 -0.001 0.000 0.254 81 K C -0.180 176.505 176.600 0.142 0.000 0.950 81 K CA -0.737 55.645 56.287 0.158 0.000 0.849 81 K CB 1.889 34.535 32.500 0.243 0.000 1.100 81 K HN 0.127 nan 8.250 nan 0.000 0.434 82 L N 2.370 123.669 121.223 0.125 0.000 2.317 82 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 82 L C -0.762 176.170 176.870 0.103 0.000 1.024 82 L CA -0.984 53.909 54.840 0.089 0.000 0.810 82 L CB 1.708 43.806 42.059 0.064 0.000 1.240 82 L HN 0.282 nan 8.230 nan 0.000 0.427 83 V N 1.704 121.663 119.914 0.075 0.000 2.841 83 V HA 0.836 4.956 4.120 -0.001 0.000 0.310 83 V C -0.501 175.650 176.094 0.095 0.000 1.090 83 V CA -0.641 61.711 62.300 0.087 0.000 0.930 83 V CB 1.916 33.760 31.823 0.034 0.000 1.014 83 V HN 0.826 nan 8.190 nan 0.000 0.425 84 A N 4.328 127.247 122.820 0.166 0.000 2.386 84 A HA 0.964 5.284 4.320 -0.001 0.000 0.311 84 A C -1.281 176.533 177.584 0.382 0.000 1.068 84 A CA -0.562 51.646 52.037 0.284 0.000 0.743 84 A CB 1.389 20.532 19.000 0.238 0.000 1.258 84 A HN 0.767 nan 8.150 nan 0.000 0.429 85 L N 1.842 123.296 121.223 0.385 0.000 2.346 85 L HA 0.856 5.195 4.340 -0.001 0.000 0.274 85 L C -0.770 176.178 176.870 0.128 0.000 1.007 85 L CA -0.662 54.280 54.840 0.169 0.000 0.818 85 L CB 1.697 43.757 42.059 0.001 0.000 1.284 85 L HN 0.837 nan 8.230 nan 0.000 0.424 86 F N -0.201 119.626 119.950 -0.205 0.000 2.645 86 F HA 0.984 5.511 4.527 -0.001 0.000 0.310 86 F C -0.302 175.314 175.800 -0.307 0.000 1.102 86 F CA -0.771 56.956 58.000 -0.454 0.000 0.952 86 F CB 1.884 40.476 39.000 -0.679 0.000 1.326 86 F HN 0.552 nan 8.300 nan 0.000 0.456 87 G N -0.164 108.472 108.800 -0.273 0.000 2.451 87 G HA2 0.506 4.465 3.960 -0.001 0.000 0.292 87 G HA3 0.506 4.465 3.960 -0.001 0.000 0.292 87 G C -2.238 172.497 174.900 -0.274 0.000 1.427 87 G CA -0.808 44.118 45.100 -0.289 0.000 0.792 87 G HN 0.985 nan 8.290 nan 0.000 0.498 88 C N -0.850 118.308 119.300 -0.237 0.000 2.486 88 C HA 1.100 5.559 4.460 -0.001 0.000 0.348 88 C C 0.838 175.627 174.990 -0.335 0.000 1.203 88 C CA 0.376 59.255 59.018 -0.233 0.000 1.911 88 C CB 1.157 28.820 27.740 -0.129 0.000 2.340 88 C HN 1.471 nan 8.230 nan 0.000 0.511 89 G N 0.142 108.787 108.800 -0.257 0.000 2.559 89 G HA2 0.540 4.499 3.960 -0.001 0.000 0.291 89 G HA3 0.540 4.499 3.960 -0.001 0.000 0.291 89 G C -2.464 172.517 174.900 0.135 0.000 1.424 89 G CA -0.113 44.857 45.100 -0.217 0.000 0.786 89 G HN 0.592 nan 8.290 nan 0.000 0.485 90 D N 0.049 120.581 120.400 0.220 0.000 2.454 90 D HA 0.195 4.834 4.640 -0.001 0.000 0.247 90 D C 1.396 177.862 176.300 0.276 0.000 1.129 90 D CA -0.560 53.578 54.000 0.229 0.000 0.877 90 D CB 1.587 42.505 40.800 0.198 0.000 1.082 90 D HN 0.511 nan 8.370 nan 0.000 0.537 91 Q N 2.042 121.834 119.800 -0.012 0.000 2.437 91 Q HA -0.109 4.231 4.340 -0.001 0.000 0.210 91 Q C 0.992 176.941 176.000 -0.086 0.000 0.972 91 Q CA 0.965 56.552 55.803 -0.360 0.000 0.903 91 Q CB 0.389 28.524 28.738 -1.005 0.000 0.967 91 Q HN 0.594 nan 8.270 nan 0.000 0.486 92 E N 1.073 121.268 120.200 -0.009 0.000 2.057 92 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 92 E C 0.979 177.554 176.600 -0.041 0.000 0.959 92 E CA 0.804 57.216 56.400 0.021 0.000 0.828 92 E CB 0.235 29.960 29.700 0.042 0.000 0.800 92 E HN 0.266 nan 8.360 nan 0.000 0.460 93 D N -0.596 119.735 120.400 -0.115 0.000 2.310 93 D HA -0.102 4.538 4.640 -0.001 0.000 0.212 93 D C -0.111 175.666 176.300 -0.873 0.000 0.965 93 D CA 0.953 54.691 54.000 -0.437 0.000 0.879 93 D CB 0.157 40.669 40.800 -0.480 0.000 0.921 93 D HN 0.286 nan 8.370 nan 0.000 0.510 94 Y N -1.042 119.317 120.300 0.098 0.000 2.614 94 Y HA 0.476 5.025 4.550 -0.001 0.000 0.296 94 Y C 1.225 177.278 175.900 0.255 0.000 0.942 94 Y CA -0.695 57.521 58.100 0.192 0.000 1.111 94 Y CB 0.303 38.811 38.460 0.081 0.000 1.182 94 Y HN -0.159 nan 8.280 nan 0.000 0.624 95 A N -0.151 122.800 122.820 0.218 0.000 2.070 95 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 95 A C 1.719 179.441 177.584 0.230 0.000 1.159 95 A CA 1.680 53.846 52.037 0.215 0.000 0.656 95 A CB -0.125 18.948 19.000 0.122 0.000 0.800 95 A HN 0.617 nan 8.150 nan 0.000 0.453 96 E N -2.279 117.991 120.200 0.117 0.000 2.479 96 E HA 0.052 4.401 4.350 -0.001 0.000 0.193 96 E C -0.439 175.955 176.600 -0.344 0.000 1.049 96 E CA 0.234 56.539 56.400 -0.159 0.000 0.870 96 E CB 0.114 29.575 29.700 -0.399 0.000 0.944 96 E HN 0.851 nan 8.360 nan 0.000 0.492 97 Y N -1.079 119.364 120.300 0.237 0.000 2.742 97 Y HA 0.184 4.734 4.550 -0.001 0.000 0.248 97 Y C -0.125 175.851 175.900 0.128 0.000 1.132 97 Y CA -1.015 57.187 58.100 0.169 0.000 1.142 97 Y CB 0.123 38.681 38.460 0.164 0.000 1.222 97 Y HN -0.044 nan 8.280 nan 0.000 0.575 98 F N 1.402 121.412 119.950 0.099 0.000 2.546 98 F HA 0.152 4.678 4.527 -0.001 0.000 0.388 98 F C 0.889 176.566 175.800 -0.204 0.000 1.051 98 F CA 0.042 57.995 58.000 -0.078 0.000 1.130 98 F CB -0.149 38.735 39.000 -0.194 0.000 1.044 98 F HN 0.393 nan 8.300 nan 0.000 0.553 99 C N 5.096 123.952 119.300 -0.739 0.000 4.365 99 C HA -0.247 4.213 4.460 -0.001 0.000 0.299 99 C C 1.722 176.484 174.990 -0.380 0.000 1.409 99 C CA 0.553 59.123 59.018 -0.747 0.000 2.007 99 C CB -2.614 24.369 27.740 -1.261 0.000 1.264 99 C HN 0.855 nan 8.230 nan 0.000 0.777 100 D N 0.849 121.140 120.400 -0.181 0.000 2.149 100 D HA -0.055 4.585 4.640 -0.001 0.000 0.198 100 D C 2.045 178.298 176.300 -0.078 0.000 0.990 100 D CA 1.635 55.598 54.000 -0.060 0.000 0.839 100 D CB -0.225 40.610 40.800 0.060 0.000 0.948 100 D HN 0.775 nan 8.370 nan 0.000 0.460 101 A N 0.355 123.114 122.820 -0.103 0.000 2.076 101 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 101 A C 2.275 179.772 177.584 -0.144 0.000 1.160 101 A CA 0.781 52.771 52.037 -0.078 0.000 0.653 101 A CB -0.634 18.326 19.000 -0.067 0.000 0.801 101 A HN 0.251 nan 8.150 nan 0.000 0.455 102 L N -1.091 120.012 121.223 -0.200 0.000 2.056 102 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 102 L C 2.804 179.582 176.870 -0.152 0.000 1.078 102 L CA 1.180 55.895 54.840 -0.207 0.000 0.749 102 L CB -0.839 41.083 42.059 -0.228 0.000 0.901 102 L HN 0.487 nan 8.230 nan 0.000 0.433 103 G N -0.862 107.869 108.800 -0.114 0.000 2.403 103 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 103 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 103 G C 1.583 176.417 174.900 -0.110 0.000 1.154 103 G CA 1.052 46.099 45.100 -0.089 0.000 0.784 103 G HN 0.253 nan 8.290 nan 0.000 0.538 104 T N 0.901 115.394 114.554 -0.102 0.000 2.746 104 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 104 T C 2.236 176.765 174.700 -0.285 0.000 1.039 104 T CA 0.986 63.009 62.100 -0.128 0.000 1.142 104 T CB -0.072 68.791 68.868 -0.007 0.000 0.866 104 T HN 0.245 nan 8.240 nan 0.000 0.444 105 I N 0.778 121.176 120.570 -0.287 0.000 2.500 105 I HA -0.062 4.108 4.170 -0.001 0.000 0.252 105 I C 2.755 178.662 176.117 -0.351 0.000 1.142 105 I CA 0.824 61.874 61.300 -0.417 0.000 1.451 105 I CB -0.094 37.653 38.000 -0.422 0.000 1.093 105 I HN 0.022 nan 8.210 nan 0.000 0.430 106 R N 1.042 121.392 120.500 -0.249 0.000 2.096 106 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 106 R C 1.389 177.579 176.300 -0.184 0.000 1.127 106 R CA 1.981 57.965 56.100 -0.193 0.000 0.968 106 R CB -0.718 29.511 30.300 -0.119 0.000 0.861 106 R HN 0.351 nan 8.270 nan 0.000 0.440 107 D N 0.466 120.758 120.400 -0.180 0.000 2.264 107 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 107 D C 1.912 178.108 176.300 -0.174 0.000 0.966 107 D CA 0.910 54.820 54.000 -0.149 0.000 0.864 107 D CB 0.023 40.745 40.800 -0.131 0.000 0.933 107 D HN 0.361 nan 8.370 nan 0.000 0.499 108 I N 0.618 121.034 120.570 -0.258 0.000 2.364 108 I HA -0.099 4.070 4.170 -0.001 0.000 0.241 108 I C 2.483 178.473 176.117 -0.212 0.000 1.082 108 I CA 0.461 61.612 61.300 -0.247 0.000 1.401 108 I CB -0.160 37.616 38.000 -0.373 0.000 1.126 108 I HN -0.052 nan 8.210 nan 0.000 0.429 109 I N -0.920 119.433 120.570 -0.360 0.000 2.353 109 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 109 I C 2.353 178.290 176.117 -0.300 0.000 1.119 109 I CA 1.518 62.475 61.300 -0.571 0.000 1.417 109 I CB -0.547 36.849 38.000 -1.006 0.000 1.078 109 I HN 0.224 nan 8.210 nan 0.000 0.421 110 E N 1.901 121.984 120.200 -0.194 0.000 2.051 110 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 110 E C -0.427 176.151 176.600 -0.035 0.000 0.991 110 E CA 1.650 57.996 56.400 -0.090 0.000 0.799 110 E CB -0.739 28.923 29.700 -0.063 0.000 0.748 110 E HN 0.424 nan 8.360 nan 0.000 0.449 111 P HA -0.091 nan 4.420 nan 0.000 0.220 111 P C 0.354 177.673 177.300 0.032 0.000 1.148 111 P CA 1.100 64.198 63.100 -0.004 0.000 0.803 111 P CB 0.103 31.794 31.700 -0.015 0.000 0.782 112 R N -0.999 119.538 120.500 0.063 0.000 2.423 112 R HA 0.286 4.626 4.340 -0.001 0.000 0.248 112 R C 1.036 177.458 176.300 0.202 0.000 1.019 112 R CA 0.582 56.781 56.100 0.164 0.000 1.119 112 R CB -0.815 29.681 30.300 0.327 0.000 1.176 112 R HN 0.142 nan 8.270 nan 0.000 0.526 113 G N -0.735 108.134 108.800 0.115 0.000 2.176 113 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.253 113 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.253 113 G C 0.267 175.238 174.900 0.118 0.000 0.979 113 G CA -0.033 45.133 45.100 0.110 0.000 0.641 113 G HN 0.522 nan 8.290 nan 0.000 0.530 114 A N 0.192 123.072 122.820 0.100 0.000 2.462 114 A HA 0.591 4.910 4.320 -0.001 0.000 0.243 114 A C 0.692 178.295 177.584 0.031 0.000 1.076 114 A CA 1.334 53.408 52.037 0.062 0.000 0.773 114 A CB 0.324 19.256 19.000 -0.113 0.000 1.010 114 A HN 0.782 nan 8.150 nan 0.000 0.493 115 T N 3.737 118.318 114.554 0.044 0.000 2.781 115 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 115 T C 0.049 174.756 174.700 0.012 0.000 1.001 115 T CA 0.179 62.294 62.100 0.025 0.000 0.950 115 T CB -0.263 68.624 68.868 0.031 0.000 0.955 115 T HN 0.427 nan 8.240 nan 0.000 0.471 116 I N 4.352 124.925 120.570 0.005 0.000 2.395 116 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 116 I C 0.500 176.586 176.117 -0.053 0.000 1.023 116 I CA -0.710 60.599 61.300 0.016 0.000 1.350 116 I CB 0.962 39.012 38.000 0.083 0.000 1.409 116 I HN 0.335 nan 8.210 nan 0.000 0.507 117 V N 1.812 121.705 119.914 -0.035 0.000 3.126 117 V HA 0.959 5.079 4.120 -0.001 0.000 0.314 117 V C 0.526 176.624 176.094 0.005 0.000 1.138 117 V CA -0.145 62.092 62.300 -0.105 0.000 1.034 117 V CB 1.350 33.098 31.823 -0.125 0.000 1.075 117 V HN 1.022 nan 8.190 nan 0.000 0.442 118 G N -0.006 108.787 108.800 -0.011 0.000 2.130 118 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 118 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 118 G C 0.031 175.299 174.900 0.613 0.000 0.999 118 G CA 0.348 45.575 45.100 0.210 0.000 0.686 118 G HN 1.263 nan 8.290 nan 0.000 0.515 119 H N -1.235 118.021 119.070 0.309 0.000 2.948 119 H HA 0.278 4.834 4.556 -0.001 0.000 0.351 119 H C -0.124 175.558 175.328 0.589 0.000 1.079 119 H CA 0.373 56.625 56.048 0.340 0.000 1.407 119 H CB 0.782 30.601 29.762 0.095 0.000 1.373 119 H HN 0.383 nan 8.280 nan 0.000 0.605 120 W N 3.972 125.573 121.300 0.502 0.000 2.739 120 W HA 0.217 4.877 4.660 -0.000 0.000 0.331 120 W C -2.942 173.860 176.519 0.472 0.000 1.049 120 W CA -2.388 55.258 57.345 0.501 0.000 1.234 120 W CB 2.074 31.784 29.460 0.418 0.000 1.404 120 W HN 0.425 nan 8.180 nan 0.000 0.477 121 P HA 0.012 nan 4.420 nan 0.000 0.269 121 P C 0.819 178.025 177.300 -0.157 0.000 1.209 121 P CA 0.798 63.713 63.100 -0.308 0.000 0.776 121 P CB 0.821 32.290 31.700 -0.384 0.000 0.876 122 T N -1.202 113.209 114.554 -0.238 0.000 3.113 122 T HA 0.191 4.541 4.350 -0.001 0.000 0.256 122 T C 0.892 175.758 174.700 0.276 0.000 1.131 122 T CA -0.102 61.941 62.100 -0.096 0.000 1.074 122 T CB -0.444 68.244 68.868 -0.300 0.000 0.944 122 T HN 0.447 nan 8.240 nan 0.000 0.516 123 A N 0.784 123.660 122.820 0.093 0.000 2.546 123 A HA 0.505 4.825 4.320 -0.001 0.000 0.243 123 A C 1.723 179.408 177.584 0.169 0.000 1.063 123 A CA 0.308 52.394 52.037 0.081 0.000 0.757 123 A CB -1.035 17.948 19.000 -0.029 0.000 0.991 123 A HN 1.412 nan 8.150 nan 0.000 0.503 124 G N 0.762 109.632 108.800 0.116 0.000 2.213 124 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.236 124 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.236 124 G C -0.033 174.871 174.900 0.008 0.000 0.991 124 G CA 0.513 45.629 45.100 0.026 0.000 0.629 124 G HN 0.843 nan 8.290 nan 0.000 0.517 125 Y N 2.056 122.470 120.300 0.190 0.000 2.387 125 Y HA 0.674 5.224 4.550 -0.001 0.000 0.330 125 Y C 0.754 176.731 175.900 0.127 0.000 1.133 125 Y CA -0.535 57.669 58.100 0.173 0.000 1.152 125 Y CB 1.267 40.014 38.460 0.478 0.000 1.215 125 Y HN 0.390 nan 8.280 nan 0.000 0.466 126 H N 2.338 121.536 119.070 0.213 0.000 2.953 126 H HA 0.462 5.018 4.556 -0.001 0.000 0.290 126 H C -1.618 173.728 175.328 0.030 0.000 1.113 126 H CA -0.909 55.148 56.048 0.015 0.000 1.454 126 H CB 0.089 29.834 29.762 -0.029 0.000 1.525 126 H HN 0.604 nan 8.280 nan 0.000 0.505 127 F N -0.159 119.763 119.950 -0.045 0.000 2.675 127 F HA 0.545 5.072 4.527 -0.001 0.000 0.324 127 F C 0.393 176.199 175.800 0.010 0.000 1.106 127 F CA -1.356 56.604 58.000 -0.066 0.000 0.970 127 F CB 1.485 40.427 39.000 -0.097 0.000 1.385 127 F HN 0.192 nan 8.300 nan 0.000 0.489 128 E N 0.448 120.719 120.200 0.119 0.000 2.290 128 E HA 0.570 4.920 4.350 -0.001 0.000 0.197 128 E C -0.261 176.394 176.600 0.093 0.000 0.948 128 E CA 0.421 56.822 56.400 0.001 0.000 0.895 128 E CB 0.941 30.649 29.700 0.014 0.000 0.865 128 E HN 0.721 nan 8.360 nan 0.000 0.486 129 A N 0.397 123.429 122.820 0.354 0.000 2.594 129 A HA 0.633 4.953 4.320 -0.001 0.000 0.296 129 A C -1.277 176.535 177.584 0.381 0.000 1.061 129 A CA -0.555 51.669 52.037 0.312 0.000 0.689 129 A CB 2.059 21.104 19.000 0.076 0.000 1.280 129 A HN -0.065 nan 8.150 nan 0.000 0.406 130 S N 0.204 116.073 115.700 0.282 0.000 2.543 130 S HA 0.484 4.954 4.470 -0.001 0.000 0.271 130 S C -0.266 174.388 174.600 0.089 0.000 1.148 130 S CA -0.541 57.742 58.200 0.139 0.000 0.914 130 S CB 1.218 64.442 63.200 0.039 0.000 1.096 130 S HN 0.554 nan 8.310 nan 0.000 0.471 131 K N 2.698 123.128 120.400 0.049 0.000 2.444 131 K HA 0.159 4.479 4.320 -0.001 0.000 0.193 131 K C 1.396 177.997 176.600 0.003 0.000 1.024 131 K CA 0.617 56.921 56.287 0.029 0.000 1.077 131 K CB -0.086 32.432 32.500 0.031 0.000 0.833 131 K HN 0.692 nan 8.250 nan 0.000 0.517 132 G N 1.121 109.923 108.800 0.002 0.000 3.383 132 G HA2 0.136 4.096 3.960 -0.001 0.000 0.251 132 G HA3 0.136 4.096 3.960 -0.001 0.000 0.251 132 G C 0.312 175.261 174.900 0.081 0.000 1.203 132 G CA -0.283 44.817 45.100 0.000 0.000 0.852 132 G HN 0.049 nan 8.290 nan 0.000 0.531 133 L N 0.220 121.465 121.223 0.036 0.000 2.375 133 L HA 0.455 4.795 4.340 -0.001 0.000 0.271 133 L C 1.451 178.282 176.870 -0.065 0.000 1.107 133 L CA -0.651 54.179 54.840 -0.017 0.000 0.806 133 L CB 1.753 43.797 42.059 -0.025 0.000 1.146 133 L HN 0.125 nan 8.230 nan 0.000 0.447 134 A N 1.698 124.440 122.820 -0.129 0.000 2.063 134 A HA 0.153 4.472 4.320 -0.001 0.000 0.211 134 A C 0.094 177.621 177.584 -0.096 0.000 1.177 134 A CA 0.887 52.781 52.037 -0.239 0.000 0.759 134 A CB -0.136 18.418 19.000 -0.744 0.000 0.857 134 A HN 0.915 nan 8.150 nan 0.000 0.468 135 D N -4.045 116.333 120.400 -0.036 0.000 2.792 135 D HA 0.187 4.826 4.640 -0.001 0.000 0.335 135 D C -0.570 175.729 176.300 -0.001 0.000 1.353 135 D CA -0.329 53.678 54.000 0.011 0.000 0.839 135 D CB -0.250 40.588 40.800 0.063 0.000 1.396 135 D HN -0.221 nan 8.370 nan 0.000 0.479 136 D N -0.463 119.937 120.400 0.000 0.000 2.172 136 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 136 D C 0.373 176.626 176.300 -0.079 0.000 0.999 136 D CA 2.014 55.995 54.000 -0.031 0.000 0.856 136 D CB -0.253 40.531 40.800 -0.026 0.000 0.934 136 D HN 0.639 nan 8.370 nan 0.000 0.453 137 D N -1.725 118.615 120.400 -0.099 0.000 2.720 137 D HA 0.111 4.750 4.640 -0.001 0.000 0.285 137 D C -0.623 175.395 176.300 -0.470 0.000 1.359 137 D CA -0.495 53.353 54.000 -0.254 0.000 0.818 137 D CB -0.701 39.942 40.800 -0.261 0.000 1.108 137 D HN 0.129 nan 8.370 nan 0.000 0.474 138 H N -0.765 118.204 119.070 -0.167 0.000 2.947 138 H HA 0.395 4.951 4.556 -0.001 0.000 0.354 138 H C -0.914 174.298 175.328 -0.193 0.000 1.085 138 H CA -0.700 55.267 56.048 -0.134 0.000 1.253 138 H CB 1.097 30.850 29.762 -0.014 0.000 1.757 138 H HN -0.174 nan 8.280 nan 0.000 0.523 139 F N 1.172 121.187 119.950 0.108 0.000 2.406 139 F HA 0.033 4.560 4.527 -0.000 0.000 0.327 139 F C 1.571 177.357 175.800 -0.023 0.000 1.153 139 F CA -0.106 57.888 58.000 -0.009 0.000 1.218 139 F CB 0.703 39.674 39.000 -0.048 0.000 1.215 139 F HN 0.369 nan 8.300 nan 0.000 0.570 140 V N 0.894 120.867 119.914 0.097 0.000 3.041 140 V HA 0.251 4.370 4.120 -0.001 0.000 0.260 140 V C 0.677 176.903 176.094 0.219 0.000 1.105 140 V CA 1.610 63.885 62.300 -0.043 0.000 1.125 140 V CB -0.619 31.166 31.823 -0.064 0.000 0.730 140 V HN 0.803 nan 8.190 nan 0.000 0.479 141 G N -1.005 107.920 108.800 0.208 0.000 2.721 141 G HA2 0.478 4.438 3.960 -0.001 0.000 0.296 141 G HA3 0.478 4.438 3.960 -0.001 0.000 0.296 141 G C -1.651 173.239 174.900 -0.018 0.000 1.383 141 G CA -0.720 44.499 45.100 0.198 0.000 0.788 141 G HN 0.102 nan 8.290 nan 0.000 0.500 142 L N 1.180 122.106 121.223 -0.495 0.000 2.410 142 L HA 0.631 4.971 4.340 -0.001 0.000 0.273 142 L C 0.619 177.092 176.870 -0.662 0.000 1.144 142 L CA -0.128 54.129 54.840 -0.973 0.000 0.863 142 L CB 0.362 41.239 42.059 -1.971 0.000 1.140 142 L HN 0.770 nan 8.230 nan 0.000 0.463 143 A N 6.920 129.392 122.820 -0.581 0.000 2.271 143 A HA 0.708 5.027 4.320 -0.001 0.000 0.317 143 A C -0.726 176.742 177.584 -0.193 0.000 1.245 143 A CA -0.600 51.054 52.037 -0.639 0.000 0.857 143 A CB 0.333 18.517 19.000 -1.361 0.000 1.175 143 A HN 0.582 nan 8.150 nan 0.000 0.512 144 I N 2.235 122.696 120.570 -0.181 0.000 2.474 144 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 144 I C -0.862 175.279 176.117 0.040 0.000 1.005 144 I CA -0.487 60.793 61.300 -0.033 0.000 1.113 144 I CB 1.929 39.870 38.000 -0.097 0.000 1.289 144 I HN 0.616 nan 8.210 nan 0.000 0.436 145 D N 5.351 125.823 120.400 0.120 0.000 2.420 145 D HA 0.221 4.860 4.640 -0.001 0.000 0.255 145 D C 0.635 176.966 176.300 0.052 0.000 1.185 145 D CA -0.202 53.874 54.000 0.127 0.000 0.904 145 D CB 1.303 42.221 40.800 0.197 0.000 1.102 145 D HN 0.342 nan 8.370 nan 0.000 0.534 146 E N 1.664 121.877 120.200 0.022 0.000 2.371 146 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 146 E C 0.563 177.173 176.600 0.017 0.000 1.012 146 E CA 0.509 56.916 56.400 0.011 0.000 0.860 146 E CB 0.645 30.344 29.700 -0.000 0.000 0.811 146 E HN 0.584 nan 8.360 nan 0.000 0.502 147 D N 0.389 120.803 120.400 0.023 0.000 2.201 147 D HA -0.013 4.626 4.640 -0.001 0.000 0.209 147 D C 1.727 178.048 176.300 0.034 0.000 0.961 147 D CA 0.594 54.611 54.000 0.028 0.000 0.861 147 D CB 0.311 41.130 40.800 0.031 0.000 0.997 147 D HN 0.046 nan 8.370 nan 0.000 0.486 148 R N 0.157 120.680 120.500 0.038 0.000 2.279 148 R HA 0.215 4.554 4.340 -0.001 0.000 0.195 148 R C 0.666 176.991 176.300 0.041 0.000 0.905 148 R CA 0.253 56.379 56.100 0.044 0.000 1.044 148 R CB 0.326 30.652 30.300 0.044 0.000 1.056 148 R HN 0.226 nan 8.270 nan 0.000 0.535 149 Q N 0.731 120.547 119.800 0.026 0.000 2.366 149 Q HA 0.194 4.534 4.340 -0.001 0.000 0.356 149 Q C -2.015 173.992 176.000 0.011 0.000 0.866 149 Q CA -1.178 54.633 55.803 0.013 0.000 1.109 149 Q CB 1.663 30.388 28.738 -0.022 0.000 1.361 149 Q HN 0.016 nan 8.270 nan 0.000 0.404 150 P HA -0.210 nan 4.420 nan 0.000 0.222 150 P C 0.966 178.270 177.300 0.007 0.000 1.147 150 P CA 1.229 64.335 63.100 0.009 0.000 0.790 150 P CB 0.340 32.046 31.700 0.010 0.000 0.780 151 E N 0.608 120.813 120.200 0.009 0.000 2.478 151 E HA -0.072 4.277 4.350 -0.001 0.000 0.198 151 E C 1.593 178.199 176.600 0.011 0.000 1.046 151 E CA 0.589 56.995 56.400 0.009 0.000 0.870 151 E CB -0.804 28.902 29.700 0.009 0.000 0.818 151 E HN 0.345 nan 8.360 nan 0.000 0.527 152 L N 0.355 121.584 121.223 0.010 0.000 2.638 152 L HA 0.121 4.461 4.340 -0.001 0.000 0.232 152 L C 1.990 178.877 176.870 0.029 0.000 1.099 152 L CA 0.404 55.255 54.840 0.019 0.000 0.883 152 L CB 0.005 42.063 42.059 -0.003 0.000 1.136 152 L HN -0.010 nan 8.230 nan 0.000 0.492 153 T N 0.840 115.401 114.554 0.012 0.000 2.684 153 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 153 T C 2.122 176.818 174.700 -0.007 0.000 1.036 153 T CA 1.700 63.798 62.100 -0.004 0.000 1.148 153 T CB -0.131 68.727 68.868 -0.017 0.000 0.863 153 T HN 0.437 nan 8.240 nan 0.000 0.436 154 A N 2.353 125.174 122.820 0.002 0.000 1.873 154 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 154 A C 2.284 179.882 177.584 0.023 0.000 1.193 154 A CA 2.055 54.094 52.037 0.003 0.000 0.629 154 A CB -0.636 18.368 19.000 0.007 0.000 0.826 154 A HN 0.778 nan 8.150 nan 0.000 0.447 155 E N -0.375 119.854 120.200 0.047 0.000 2.106 155 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 155 E C 2.157 178.835 176.600 0.131 0.000 0.984 155 E CA 0.977 57.428 56.400 0.085 0.000 0.806 155 E CB -0.374 29.381 29.700 0.092 0.000 0.750 155 E HN 0.597 nan 8.360 nan 0.000 0.458 156 R N 0.915 121.492 120.500 0.128 0.000 2.073 156 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 156 R C 2.563 178.834 176.300 -0.049 0.000 1.134 156 R CA 1.599 57.789 56.100 0.149 0.000 0.952 156 R CB -0.408 29.960 30.300 0.113 0.000 0.850 156 R HN 0.058 nan 8.270 nan 0.000 0.433 157 V N 1.053 120.926 119.914 -0.068 0.000 2.295 157 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 157 V C 2.329 178.436 176.094 0.022 0.000 1.049 157 V CA 1.946 64.200 62.300 -0.077 0.000 1.024 157 V CB -0.521 31.244 31.823 -0.096 0.000 0.648 157 V HN 0.412 nan 8.190 nan 0.000 0.447 158 E N -0.000 120.221 120.200 0.035 0.000 2.058 158 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 158 E C 2.365 179.019 176.600 0.090 0.000 0.997 158 E CA 1.284 57.715 56.400 0.051 0.000 0.801 158 E CB -0.068 29.662 29.700 0.048 0.000 0.746 158 E HN 0.287 nan 8.360 nan 0.000 0.450 159 K N 0.185 120.677 120.400 0.154 0.000 2.057 159 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 159 K C 1.762 178.518 176.600 0.260 0.000 1.050 159 K CA 1.146 57.580 56.287 0.245 0.000 0.935 159 K CB -0.665 32.085 32.500 0.416 0.000 0.715 159 K HN 0.285 nan 8.250 nan 0.000 0.439 160 W N 1.090 122.332 121.300 -0.096 0.000 2.388 160 W HA -0.167 4.492 4.660 -0.001 0.000 0.294 160 W C 1.764 178.221 176.519 -0.105 0.000 1.212 160 W CA 1.126 58.335 57.345 -0.227 0.000 1.271 160 W CB -0.217 28.848 29.460 -0.659 0.000 1.126 160 W HN -0.198 nan 8.180 nan 0.000 0.535 161 V N 1.134 121.062 119.914 0.022 0.000 2.343 161 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 161 V C 2.353 178.353 176.094 -0.158 0.000 1.051 161 V CA 2.232 64.457 62.300 -0.126 0.000 1.036 161 V CB -0.863 30.949 31.823 -0.019 0.000 0.654 161 V HN 0.113 nan 8.190 nan 0.000 0.451 162 K N -0.394 119.971 120.400 -0.059 0.000 2.057 162 K HA -0.254 4.066 4.320 -0.001 0.000 0.207 162 K C 2.312 178.867 176.600 -0.075 0.000 1.049 162 K CA 1.791 58.054 56.287 -0.040 0.000 0.931 162 K CB -0.187 32.326 32.500 0.021 0.000 0.714 162 K HN 0.521 nan 8.250 nan 0.000 0.440 163 Q N 1.255 121.009 119.800 -0.077 0.000 1.993 163 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 163 Q C 2.206 178.066 176.000 -0.234 0.000 0.984 163 Q CA 1.975 57.721 55.803 -0.095 0.000 0.837 163 Q CB -0.213 28.534 28.738 0.015 0.000 0.902 163 Q HN 0.481 nan 8.270 nan 0.000 0.423 164 I N -1.404 118.898 120.570 -0.447 0.000 2.454 164 I HA -0.160 4.010 4.170 -0.001 0.000 0.254 164 I C 2.020 177.956 176.117 -0.301 0.000 1.156 164 I CA 1.327 62.349 61.300 -0.464 0.000 1.433 164 I CB -0.294 37.248 38.000 -0.762 0.000 1.082 164 I HN -0.002 nan 8.210 nan 0.000 0.432 165 S N 1.190 116.747 115.700 -0.239 0.000 2.368 165 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 165 S C 1.832 176.346 174.600 -0.143 0.000 1.030 165 S CA 1.826 59.935 58.200 -0.151 0.000 0.999 165 S CB -0.287 62.853 63.200 -0.101 0.000 0.844 165 S HN 0.618 nan 8.310 nan 0.000 0.459 166 E N 1.035 121.145 120.200 -0.151 0.000 2.047 166 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 166 E C 2.186 178.575 176.600 -0.351 0.000 0.987 166 E CA 0.989 57.294 56.400 -0.157 0.000 0.799 166 E CB -0.139 29.504 29.700 -0.095 0.000 0.752 166 E HN 0.542 nan 8.360 nan 0.000 0.449 167 E N 0.690 120.699 120.200 -0.319 0.000 2.085 167 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 167 E C 2.083 178.404 176.600 -0.465 0.000 0.994 167 E CA 0.824 56.996 56.400 -0.378 0.000 0.801 167 E CB -0.051 29.500 29.700 -0.248 0.000 0.743 167 E HN 0.248 nan 8.360 nan 0.000 0.453 168 L N -0.152 120.883 121.223 -0.313 0.000 2.395 168 L HA -0.030 4.310 4.340 -0.001 0.000 0.218 168 L C 0.053 176.872 176.870 -0.086 0.000 1.130 168 L CA 0.240 54.977 54.840 -0.171 0.000 0.826 168 L CB -0.298 41.700 42.059 -0.102 0.000 0.941 168 L HN 0.284 nan 8.230 nan 0.000 0.451 169 H N -0.923 118.128 119.070 -0.031 0.000 2.819 169 H HA -0.137 4.419 4.556 -0.001 0.000 0.315 169 H C 1.228 176.549 175.328 -0.013 0.000 1.242 169 H CA 0.416 56.452 56.048 -0.019 0.000 1.157 169 H CB -1.713 28.043 29.762 -0.012 0.000 1.451 169 H HN 0.306 nan 8.280 nan 0.000 0.430 170 L N -0.612 120.642 121.223 0.051 0.000 2.191 170 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 170 L C 2.098 178.994 176.870 0.044 0.000 1.103 170 L CA 1.247 56.110 54.840 0.037 0.000 0.769 170 L CB -0.146 41.915 42.059 0.003 0.000 0.908 170 L HN 0.155 nan 8.230 nan 0.000 0.438 171 D N 0.056 120.487 120.400 0.052 0.000 2.178 171 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 171 D C 2.061 178.384 176.300 0.039 0.000 0.980 171 D CA 1.151 55.176 54.000 0.042 0.000 0.842 171 D CB 0.200 41.027 40.800 0.045 0.000 0.948 171 D HN 0.345 nan 8.370 nan 0.000 0.472 172 E N -0.009 120.222 120.200 0.052 0.000 2.110 172 E HA 0.165 4.514 4.350 -0.001 0.000 0.193 172 E C 2.050 178.667 176.600 0.029 0.000 0.950 172 E CA -0.222 56.193 56.400 0.025 0.000 0.840 172 E CB -0.155 29.541 29.700 -0.008 0.000 0.809 172 E HN 0.114 nan 8.360 nan 0.000 0.465 173 I N 0.718 121.318 120.570 0.050 0.000 2.381 173 I HA -0.315 3.855 4.170 -0.001 0.000 0.255 173 I C 1.284 177.424 176.117 0.038 0.000 1.140 173 I CA 1.218 62.547 61.300 0.048 0.000 1.404 173 I CB 0.147 38.186 38.000 0.065 0.000 1.075 173 I HN 0.121 nan 8.210 nan 0.000 0.433 174 L N 0.302 121.545 121.223 0.034 0.000 2.253 174 L HA 0.018 4.358 4.340 -0.001 0.000 0.205 174 L C 0.332 177.215 176.870 0.022 0.000 1.078 174 L CA 0.829 55.686 54.840 0.029 0.000 0.805 174 L CB -0.100 41.977 42.059 0.029 0.000 0.963 174 L HN 0.449 nan 8.230 nan 0.000 0.459 175 N N -1.385 117.326 118.700 0.018 0.000 2.704 175 N HA 0.403 5.143 4.740 -0.001 0.000 0.226 175 N C -0.782 174.733 175.510 0.009 0.000 1.368 175 N CA 0.147 53.205 53.050 0.013 0.000 1.385 175 N CB 0.069 38.564 38.487 0.013 0.000 1.500 175 N HN 0.043 nan 8.380 nan 0.000 0.580 176 A N 0.000 122.824 122.820 0.007 0.000 2.254 176 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 176 A CA 0.000 52.037 52.037 0.001 0.000 0.836 176 A CB 0.000 19.001 19.000 0.002 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486