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 3fi0_1_E DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXXXGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYD XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERXXX XXXXGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.753 176.600 0.254 0.000 0.988 2 K CA 0.000 56.409 56.287 0.204 0.000 0.838 2 K CB 0.000 32.684 32.500 0.307 0.000 1.064 3 T N 2.886 117.549 114.554 0.182 0.000 2.806 3 T HA 0.511 4.859 4.350 -0.002 0.000 0.290 3 T C 0.032 174.793 174.700 0.102 0.000 0.966 3 T CA -0.324 61.882 62.100 0.177 0.000 1.060 3 T CB 0.334 69.329 68.868 0.212 0.000 0.927 3 T HN 0.259 nan 8.240 nan 0.000 0.485 4 I N 3.013 123.599 120.570 0.027 0.000 2.474 4 I HA 0.528 4.697 4.170 -0.002 0.000 0.294 4 I C -1.004 175.070 176.117 -0.071 0.000 1.005 4 I CA -0.911 60.317 61.300 -0.121 0.000 1.113 4 I CB 1.811 39.585 38.000 -0.377 0.000 1.289 4 I HN 0.534 nan 8.210 nan 0.000 0.436 5 F N 4.539 124.369 119.950 -0.200 0.000 2.536 5 F HA 0.485 5.011 4.527 -0.002 0.000 0.322 5 F C -0.389 175.301 175.800 -0.183 0.000 1.144 5 F CA -0.238 57.653 58.000 -0.181 0.000 0.924 5 F CB 1.789 40.718 39.000 -0.118 0.000 1.181 5 F HN 0.286 nan 8.300 nan 0.000 0.438 6 S N 3.568 118.879 115.700 -0.649 0.000 2.552 6 S HA 0.729 5.197 4.470 -0.002 0.000 0.314 6 S C -0.319 174.037 174.600 -0.407 0.000 1.099 6 S CA -0.499 57.525 58.200 -0.294 0.000 1.070 6 S CB 1.086 64.259 63.200 -0.046 0.000 0.998 6 S HN 0.995 nan 8.310 nan 0.000 0.474 7 G N 4.159 112.889 108.800 -0.117 0.000 2.335 7 G HA2 0.599 4.558 3.960 -0.002 0.000 0.316 7 G HA3 0.599 4.558 3.960 -0.002 0.000 0.316 7 G C -0.660 174.171 174.900 -0.115 0.000 1.129 7 G CA -0.470 44.571 45.100 -0.098 0.000 0.899 7 G HN 0.637 nan 8.290 nan 0.000 0.448 8 I N 1.861 122.324 120.570 -0.179 0.000 2.406 8 I HA 0.319 4.487 4.170 -0.002 0.000 0.290 8 I C 0.014 176.028 176.117 -0.172 0.000 0.999 8 I CA -1.032 60.163 61.300 -0.175 0.000 1.124 8 I CB 1.534 39.354 38.000 -0.300 0.000 1.289 8 I HN 0.326 nan 8.210 nan 0.000 0.441 18 N N 0.249 118.945 118.700 -0.007 0.000 2.011 18 N HA -0.169 4.570 4.740 -0.002 0.000 0.199 18 N C 1.897 177.370 175.510 -0.062 0.000 1.047 18 N CA 2.145 55.175 53.050 -0.032 0.000 0.863 18 N CB -0.469 38.010 38.487 -0.013 0.000 1.056 18 N HN 0.346 nan 8.380 nan 0.000 0.427 19 Y N 0.958 121.170 120.300 -0.147 0.000 2.207 19 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 19 Y C 2.039 177.836 175.900 -0.171 0.000 1.156 19 Y CA 1.484 59.471 58.100 -0.188 0.000 1.182 19 Y CB -0.293 38.074 38.460 -0.155 0.000 0.979 19 Y HN 0.088 nan 8.280 nan 0.000 0.521 20 I N -0.297 120.213 120.570 -0.100 0.000 2.617 20 I HA -0.017 4.152 4.170 -0.002 0.000 0.256 20 I C 2.622 178.635 176.117 -0.173 0.000 1.167 20 I CA 1.265 62.476 61.300 -0.148 0.000 1.469 20 I CB -1.369 36.615 38.000 -0.027 0.000 1.098 20 I HN 0.215 nan 8.210 nan 0.000 0.436 21 G N -0.220 108.491 108.800 -0.149 0.000 2.417 21 G HA2 0.196 4.155 3.960 -0.002 0.000 0.212 21 G HA3 0.196 4.155 3.960 -0.002 0.000 0.212 21 G C 1.535 176.308 174.900 -0.212 0.000 1.187 21 G CA 0.875 45.897 45.100 -0.131 0.000 0.804 21 G HN 0.491 nan 8.290 nan 0.000 0.534 22 A N -1.101 121.525 122.820 -0.323 0.000 1.917 22 A HA 0.507 4.826 4.320 -0.002 0.000 0.200 22 A C 1.927 178.860 177.584 -1.086 0.000 1.671 22 A CA 0.433 52.154 52.037 -0.527 0.000 1.034 22 A CB -0.338 18.502 19.000 -0.267 0.000 1.057 22 A HN 0.215 nan 8.150 nan 0.000 0.507 23 L N 0.776 121.546 121.223 -0.755 0.000 2.044 23 L HA 0.094 4.433 4.340 -0.002 0.000 0.205 23 L C 2.330 178.738 176.870 -0.771 0.000 1.075 23 L CA 2.279 56.642 54.840 -0.794 0.000 0.747 23 L CB -0.846 40.916 42.059 -0.494 0.000 0.903 23 L HN 0.514 nan 8.230 nan 0.000 0.435 24 R N -0.956 119.042 120.500 -0.835 0.000 2.148 24 R HA -0.145 4.194 4.340 -0.002 0.000 0.227 24 R C 2.011 178.032 176.300 -0.464 0.000 1.103 24 R CA 1.046 56.616 56.100 -0.883 0.000 0.983 24 R CB 0.074 29.611 30.300 -1.272 0.000 0.874 24 R HN 0.524 nan 8.270 nan 0.000 0.451 25 Q N -0.114 119.428 119.800 -0.429 0.000 2.083 25 Q HA -0.154 4.185 4.340 -0.002 0.000 0.198 25 Q C 2.063 178.095 176.000 0.053 0.000 0.969 25 Q CA 1.392 57.092 55.803 -0.172 0.000 0.838 25 Q CB -0.545 28.115 28.738 -0.130 0.000 0.900 25 Q HN 0.473 nan 8.270 nan 0.000 0.436 26 F N 0.880 120.779 119.950 -0.085 0.000 2.202 26 F HA -0.167 4.359 4.527 -0.002 0.000 0.301 26 F C 2.450 178.212 175.800 -0.063 0.000 1.082 26 F CA 0.200 58.199 58.000 -0.003 0.000 1.313 26 F CB -0.210 38.844 39.000 0.091 0.000 1.024 26 F HN -0.077 nan 8.300 nan 0.000 0.495 27 V N 0.373 120.306 119.914 0.032 0.000 2.660 27 V HA -0.261 3.858 4.120 -0.002 0.000 0.257 27 V C 1.621 177.684 176.094 -0.052 0.000 1.088 27 V CA 2.043 64.320 62.300 -0.038 0.000 1.106 27 V CB -0.309 31.483 31.823 -0.051 0.000 0.686 27 V HN 0.370 nan 8.190 nan 0.000 0.481 28 E N -1.984 118.221 120.200 0.008 0.000 2.500 28 E HA 0.162 4.510 4.350 -0.002 0.000 0.217 28 E C 1.920 178.579 176.600 0.099 0.000 0.848 28 E CA -0.129 56.307 56.400 0.061 0.000 1.217 28 E CB 0.170 29.945 29.700 0.124 0.000 1.217 28 E HN 0.445 nan 8.360 nan 0.000 0.573 29 L N 2.058 123.368 121.223 0.145 0.000 2.201 29 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 29 L C 2.734 179.743 176.870 0.232 0.000 1.105 29 L CA 1.236 56.224 54.840 0.247 0.000 0.775 29 L CB -0.335 41.880 42.059 0.259 0.000 0.913 29 L HN 0.189 nan 8.230 nan 0.000 0.440 30 Q N -0.923 118.922 119.800 0.075 0.000 2.439 30 Q HA -0.219 4.120 4.340 -0.002 0.000 0.211 30 Q C 1.458 177.445 176.000 -0.020 0.000 0.978 30 Q CA 1.207 57.020 55.803 0.015 0.000 0.897 30 Q CB -0.122 28.607 28.738 -0.015 0.000 0.956 30 Q HN 0.556 nan 8.270 nan 0.000 0.483 31 H N 0.511 119.647 119.070 0.109 0.000 2.465 31 H HA 0.138 4.693 4.556 -0.002 0.000 0.289 31 H C 1.281 176.620 175.328 0.018 0.000 1.022 31 H CA 0.909 56.991 56.048 0.057 0.000 1.340 31 H CB 0.415 30.206 29.762 0.048 0.000 1.437 31 H HN 0.424 nan 8.280 nan 0.000 0.539 32 E N -0.369 119.909 120.200 0.130 0.000 2.400 32 E HA 0.019 4.367 4.350 -0.002 0.000 0.195 32 E C -0.392 176.011 176.600 -0.328 0.000 1.012 32 E CA 0.136 56.479 56.400 -0.095 0.000 0.875 32 E CB 0.574 30.206 29.700 -0.113 0.000 0.859 32 E HN 0.280 nan 8.360 nan 0.000 0.498 33 Y N -0.491 119.822 120.300 0.022 0.000 2.633 33 Y HA 0.247 4.796 4.550 -0.002 0.000 0.339 33 Y C 0.194 176.071 175.900 -0.037 0.000 1.045 33 Y CA -0.972 57.122 58.100 -0.010 0.000 1.098 33 Y CB 1.055 39.492 38.460 -0.039 0.000 1.296 33 Y HN -0.247 nan 8.280 nan 0.000 0.494 34 N N 1.297 120.092 118.700 0.158 0.000 2.558 34 N HA 0.343 5.081 4.740 -0.002 0.000 0.233 34 N C -1.672 173.805 175.510 -0.054 0.000 1.038 34 N CA -0.184 52.885 53.050 0.031 0.000 0.934 34 N CB 0.219 38.754 38.487 0.079 0.000 1.175 34 N HN 0.461 nan 8.380 nan 0.000 0.512 35 C N 3.244 122.414 119.300 -0.218 0.000 2.358 35 C HA 0.469 4.927 4.460 -0.002 0.000 0.342 35 C C -0.614 173.932 174.990 -0.741 0.000 1.234 35 C CA -0.559 58.184 59.018 -0.459 0.000 1.969 35 C CB -0.393 27.042 27.740 -0.508 0.000 2.346 35 C HN 0.599 nan 8.230 nan 0.000 0.525 36 Y N 0.792 120.607 120.300 -0.809 0.000 2.376 36 Y HA 0.574 5.123 4.550 -0.002 0.000 0.340 36 Y C -0.371 174.811 175.900 -1.196 0.000 0.965 36 Y CA -0.581 57.076 58.100 -0.739 0.000 1.078 36 Y CB 1.072 39.203 38.460 -0.548 0.000 1.193 36 Y HN 0.582 nan 8.280 nan 0.000 0.452 37 F N 2.602 122.420 119.950 -0.220 0.000 2.434 37 F HA 0.367 4.893 4.527 -0.002 0.000 0.367 37 F C -0.264 175.232 175.800 -0.508 0.000 1.093 37 F CA -0.803 56.991 58.000 -0.343 0.000 1.085 37 F CB 0.855 39.759 39.000 -0.160 0.000 1.322 37 F HN 0.379 nan 8.300 nan 0.000 0.452 38 C N 5.584 124.494 119.300 -0.651 0.000 2.347 38 C HA 0.593 5.052 4.460 -0.002 0.000 0.353 38 C C 0.461 175.126 174.990 -0.542 0.000 1.273 38 C CA -0.723 57.770 59.018 -0.875 0.000 1.861 38 C CB -0.682 26.649 27.740 -0.682 0.000 2.420 38 C HN 0.710 nan 8.230 nan 0.000 0.542 39 I N 7.155 127.405 120.570 -0.534 0.000 2.281 39 I HA 0.115 4.284 4.170 -0.002 0.000 0.293 39 I C 0.631 176.583 176.117 -0.276 0.000 1.085 39 I CA -0.045 61.046 61.300 -0.349 0.000 1.257 39 I CB 0.936 38.760 38.000 -0.295 0.000 1.430 39 I HN 0.630 nan 8.210 nan 0.000 0.489 40 V N 3.300 123.102 119.914 -0.187 0.000 2.054 40 V HA 0.083 4.202 4.120 -0.002 0.000 0.243 40 V C 0.980 177.046 176.094 -0.047 0.000 1.480 40 V CA -0.385 61.873 62.300 -0.070 0.000 1.440 40 V CB -0.538 31.321 31.823 0.061 0.000 1.489 40 V HN 0.766 nan 8.190 nan 0.000 0.502 41 D N 2.263 122.611 120.400 -0.086 0.000 2.178 41 D HA -0.216 4.423 4.640 -0.002 0.000 0.202 41 D C 1.691 177.957 176.300 -0.055 0.000 0.974 41 D CA 1.271 55.228 54.000 -0.071 0.000 0.841 41 D CB -0.067 40.686 40.800 -0.078 0.000 0.953 41 D HN 0.630 nan 8.370 nan 0.000 0.478 42 Q N -0.817 118.946 119.800 -0.062 0.000 2.230 42 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 42 Q C 1.676 177.618 176.000 -0.097 0.000 0.963 42 Q CA 0.908 56.660 55.803 -0.084 0.000 0.866 42 Q CB -0.141 28.533 28.738 -0.107 0.000 0.931 42 Q HN 0.538 nan 8.270 nan 0.000 0.452 43 H N -0.731 118.301 119.070 -0.062 0.000 2.470 43 H HA 0.061 4.616 4.556 -0.002 0.000 0.289 43 H C 1.878 177.136 175.328 -0.116 0.000 1.033 43 H CA 0.859 56.858 56.048 -0.081 0.000 1.331 43 H CB 0.263 29.967 29.762 -0.097 0.000 1.414 43 H HN 0.278 nan 8.280 nan 0.000 0.545 44 A N 1.059 123.889 122.820 0.017 0.000 1.969 44 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 44 A C 1.983 179.540 177.584 -0.044 0.000 1.169 44 A CA 1.245 53.264 52.037 -0.031 0.000 0.635 44 A CB -0.768 18.206 19.000 -0.044 0.000 0.810 44 A HN 0.568 nan 8.150 nan 0.000 0.445 45 I N -1.452 119.086 120.570 -0.053 0.000 3.680 45 I HA 0.023 4.191 4.170 -0.002 0.000 0.306 45 I C 1.496 177.582 176.117 -0.052 0.000 1.260 45 I CA 1.099 62.356 61.300 -0.072 0.000 1.201 45 I CB -0.757 37.189 38.000 -0.090 0.000 1.009 45 I HN 0.211 nan 8.210 nan 0.000 0.467 46 T N -0.886 113.648 114.554 -0.033 0.000 3.113 46 T HA 0.219 4.568 4.350 -0.002 0.000 0.256 46 T C 0.680 175.386 174.700 0.011 0.000 1.131 46 T CA 0.298 62.394 62.100 -0.007 0.000 1.074 46 T CB -0.566 68.283 68.868 -0.032 0.000 0.944 46 T HN 0.338 nan 8.240 nan 0.000 0.516 47 V N -4.243 115.675 119.914 0.007 0.000 3.040 47 V HA 0.548 4.666 4.120 -0.002 0.000 0.312 47 V C -0.441 175.702 176.094 0.083 0.000 1.115 47 V CA -2.175 60.163 62.300 0.063 0.000 0.998 47 V CB 1.523 33.375 31.823 0.049 0.000 1.042 47 V HN 0.357 nan 8.190 nan 0.000 0.433 48 W N 2.725 124.023 121.300 -0.003 0.000 2.347 48 W HA 0.251 4.910 4.660 -0.002 0.000 0.333 48 W C -0.669 175.848 176.519 -0.002 0.000 1.383 48 W CA 0.781 58.126 57.345 0.000 0.000 1.283 48 W CB 0.687 30.149 29.460 0.003 0.000 1.253 48 W HN 0.724 nan 8.180 nan 0.000 0.563 49 Q N 3.929 123.592 119.800 -0.229 0.000 2.331 49 Q HA 0.088 4.427 4.340 -0.002 0.000 0.272 49 Q C -1.180 174.756 176.000 -0.107 0.000 1.062 49 Q CA -0.732 55.028 55.803 -0.072 0.000 0.806 49 Q CB 2.322 31.002 28.738 -0.097 0.000 1.312 49 Q HN 0.506 nan 8.270 nan 0.000 0.431 50 D N 2.693 123.130 120.400 0.060 0.000 2.316 50 D HA 0.218 4.856 4.640 -0.002 0.000 0.245 50 D C -1.610 174.715 176.300 0.040 0.000 1.171 50 D CA -1.692 52.357 54.000 0.081 0.000 0.856 50 D CB 1.302 42.191 40.800 0.148 0.000 1.090 50 D HN 0.071 nan 8.370 nan 0.000 0.476 51 P HA -0.225 nan 4.420 nan 0.000 0.218 51 P C 0.758 178.089 177.300 0.051 0.000 1.147 51 P CA 1.165 64.269 63.100 0.007 0.000 0.827 51 P CB 0.014 31.717 31.700 0.006 0.000 0.778 52 H N -0.809 118.260 119.070 -0.002 0.000 2.431 52 H HA 0.053 4.607 4.556 -0.002 0.000 0.295 52 H C 1.836 177.170 175.328 0.010 0.000 1.038 52 H CA 0.760 56.812 56.048 0.005 0.000 1.360 52 H CB 0.250 30.020 29.762 0.014 0.000 1.433 52 H HN 0.018 nan 8.280 nan 0.000 0.536 53 E N 0.783 121.051 120.200 0.114 0.000 2.047 53 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 53 E C 2.343 178.936 176.600 -0.013 0.000 0.987 53 E CA 0.434 56.870 56.400 0.060 0.000 0.799 53 E CB -0.087 29.666 29.700 0.088 0.000 0.752 53 E HN 0.281 nan 8.360 nan 0.000 0.449 54 L N 1.455 122.670 121.223 -0.014 0.000 1.955 54 L HA -0.202 4.137 4.340 -0.002 0.000 0.213 54 L C 2.518 179.347 176.870 -0.067 0.000 1.072 54 L CA 1.953 56.769 54.840 -0.040 0.000 0.755 54 L CB -0.711 41.322 42.059 -0.043 0.000 0.888 54 L HN -0.052 nan 8.230 nan 0.000 0.432 55 R N -1.131 119.319 120.500 -0.084 0.000 2.139 55 R HA -0.197 4.142 4.340 -0.002 0.000 0.243 55 R C 2.270 178.496 176.300 -0.125 0.000 1.145 55 R CA 1.411 57.450 56.100 -0.102 0.000 0.976 55 R CB -0.230 30.000 30.300 -0.116 0.000 0.866 55 R HN 0.440 nan 8.270 nan 0.000 0.449 56 Q N -0.305 119.397 119.800 -0.164 0.000 2.123 56 Q HA 0.060 4.399 4.340 -0.002 0.000 0.196 56 Q C 1.448 177.408 176.000 -0.068 0.000 0.958 56 Q CA 1.243 56.958 55.803 -0.148 0.000 0.841 56 Q CB -0.155 28.464 28.738 -0.199 0.000 0.915 56 Q HN 0.290 nan 8.270 nan 0.000 0.455 57 N N -0.056 118.611 118.700 -0.054 0.000 2.309 57 N HA -0.054 4.685 4.740 -0.002 0.000 0.182 57 N C 1.564 177.045 175.510 -0.049 0.000 1.018 57 N CA 0.692 53.722 53.050 -0.033 0.000 0.876 57 N CB 0.005 38.472 38.487 -0.033 0.000 0.972 57 N HN 0.311 nan 8.380 nan 0.000 0.434 58 I N 0.443 120.973 120.570 -0.066 0.000 2.286 58 I HA -0.173 3.995 4.170 -0.002 0.000 0.245 58 I C 2.371 178.443 176.117 -0.074 0.000 1.104 58 I CA 0.774 62.025 61.300 -0.082 0.000 1.397 58 I CB -0.026 37.924 38.000 -0.082 0.000 1.072 58 I HN 0.058 nan 8.210 nan 0.000 0.417 59 R N 0.523 120.989 120.500 -0.056 0.000 2.057 59 R HA -0.071 4.268 4.340 -0.002 0.000 0.229 59 R C 2.467 178.758 176.300 -0.015 0.000 1.136 59 R CA 1.131 57.205 56.100 -0.044 0.000 0.952 59 R CB -0.243 30.029 30.300 -0.046 0.000 0.848 59 R HN 0.267 nan 8.270 nan 0.000 0.430 60 R N 0.388 120.903 120.500 0.025 0.000 2.117 60 R HA -0.179 4.160 4.340 -0.002 0.000 0.243 60 R C 2.225 178.607 176.300 0.137 0.000 1.143 60 R CA 1.267 57.455 56.100 0.146 0.000 0.968 60 R CB -0.377 30.010 30.300 0.146 0.000 0.863 60 R HN 0.110 nan 8.270 nan 0.000 0.444 61 L N 0.224 121.460 121.223 0.020 0.000 2.072 61 L HA -0.000 4.338 4.340 -0.002 0.000 0.205 61 L C 2.202 179.035 176.870 -0.061 0.000 1.079 61 L CA 1.753 56.574 54.840 -0.032 0.000 0.752 61 L CB -0.621 41.358 42.059 -0.133 0.000 0.906 61 L HN 0.110 nan 8.230 nan 0.000 0.436 62 A N -0.404 122.357 122.820 -0.099 0.000 1.858 62 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 62 A C 2.428 179.933 177.584 -0.132 0.000 1.190 62 A CA 1.860 53.812 52.037 -0.141 0.000 0.617 62 A CB -1.249 17.668 19.000 -0.139 0.000 0.827 62 A HN 0.510 nan 8.150 nan 0.000 0.443 63 A N -0.783 121.996 122.820 -0.068 0.000 2.019 63 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 63 A C 2.157 179.798 177.584 0.096 0.000 1.164 63 A CA 1.461 53.478 52.037 -0.033 0.000 0.644 63 A CB -0.498 18.504 19.000 0.003 0.000 0.805 63 A HN 0.487 nan 8.150 nan 0.000 0.449 64 L N -2.475 118.847 121.223 0.165 0.000 2.131 64 L HA -0.107 4.232 4.340 -0.002 0.000 0.206 64 L C 2.417 179.332 176.870 0.075 0.000 1.087 64 L CA 0.979 55.905 54.840 0.142 0.000 0.767 64 L CB -0.326 41.801 42.059 0.114 0.000 0.917 64 L HN 0.438 nan 8.230 nan 0.000 0.441 65 Y N -0.290 119.920 120.300 -0.151 0.000 2.314 65 Y HA -0.154 4.394 4.550 -0.002 0.000 0.293 65 Y C 2.281 178.029 175.900 -0.253 0.000 1.129 65 Y CA 1.001 58.967 58.100 -0.223 0.000 1.201 65 Y CB -0.220 38.061 38.460 -0.298 0.000 0.999 65 Y HN 0.059 nan 8.280 nan 0.000 0.541 66 L N -1.422 119.688 121.223 -0.188 0.000 2.072 66 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 66 L C 2.583 179.388 176.870 -0.108 0.000 1.079 66 L CA 1.037 55.659 54.840 -0.363 0.000 0.752 66 L CB -0.699 40.711 42.059 -1.081 0.000 0.906 66 L HN 0.138 nan 8.230 nan 0.000 0.436 67 A N -0.656 122.157 122.820 -0.012 0.000 1.972 67 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 67 A C 2.269 179.876 177.584 0.039 0.000 1.169 67 A CA 1.401 53.513 52.037 0.125 0.000 0.635 67 A CB -0.657 18.446 19.000 0.172 0.000 0.810 67 A HN 0.207 nan 8.150 nan 0.000 0.446 68 V N -1.206 118.685 119.914 -0.038 0.000 2.809 68 V HA 0.152 4.271 4.120 -0.002 0.000 0.256 68 V C 1.737 177.838 176.094 0.011 0.000 1.080 68 V CA 1.652 63.932 62.300 -0.032 0.000 1.102 68 V CB -0.262 31.522 31.823 -0.066 0.000 0.705 68 V HN 1.091 nan 8.190 nan 0.000 0.475 69 G N -0.475 108.314 108.800 -0.018 0.000 2.148 69 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.120 69 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.120 69 G C -0.208 174.663 174.900 -0.049 0.000 1.034 69 G CA -0.588 44.516 45.100 0.006 0.000 0.710 69 G HN 0.185 nan 8.290 nan 0.000 0.495 70 I N 1.753 122.248 120.570 -0.125 0.000 2.496 70 I HA 0.332 4.501 4.170 -0.002 0.000 0.285 70 I C -0.118 175.950 176.117 -0.082 0.000 1.080 70 I CA -1.029 60.171 61.300 -0.167 0.000 1.404 70 I CB 1.245 39.053 38.000 -0.320 0.000 1.403 70 I HN 0.114 nan 8.210 nan 0.000 0.539 71 D N 9.228 129.611 120.400 -0.030 0.000 2.427 71 D HA 0.301 4.940 4.640 -0.002 0.000 0.226 71 D C -1.632 174.688 176.300 0.033 0.000 1.076 71 D CA -2.117 51.899 54.000 0.027 0.000 0.849 71 D CB 1.724 42.558 40.800 0.056 0.000 1.052 71 D HN 0.229 nan 8.370 nan 0.000 0.515 72 P HA -0.130 nan 4.420 nan 0.000 0.231 72 P C 1.078 178.405 177.300 0.045 0.000 1.158 72 P CA 0.921 64.038 63.100 0.027 0.000 0.763 72 P CB 0.147 31.861 31.700 0.024 0.000 0.805 73 T N -3.550 111.043 114.554 0.064 0.000 2.901 73 T HA -0.061 4.287 4.350 -0.002 0.000 0.252 73 T C 2.112 176.840 174.700 0.048 0.000 1.035 73 T CA 0.756 62.894 62.100 0.062 0.000 1.142 73 T CB -0.682 68.235 68.868 0.082 0.000 0.869 73 T HN -0.089 nan 8.240 nan 0.000 0.442 74 Q N 2.051 121.886 119.800 0.059 0.000 2.016 74 Q HA 0.400 4.739 4.340 -0.002 0.000 0.200 74 Q C 1.000 177.002 176.000 0.004 0.000 0.978 74 Q CA 1.496 57.331 55.803 0.053 0.000 0.833 74 Q CB -0.507 28.258 28.738 0.046 0.000 0.895 74 Q HN 0.814 nan 8.270 nan 0.000 0.427 75 A N -1.295 121.530 122.820 0.009 0.000 2.344 75 A HA 0.699 5.018 4.320 -0.002 0.000 0.307 75 A C -0.832 176.720 177.584 -0.054 0.000 1.151 75 A CA -0.524 51.501 52.037 -0.021 0.000 0.842 75 A CB 1.433 20.536 19.000 0.172 0.000 1.350 75 A HN 0.146 nan 8.150 nan 0.000 0.459 76 T N 1.289 115.738 114.554 -0.175 0.000 2.756 76 T HA 0.509 4.858 4.350 -0.002 0.000 0.290 76 T C -0.895 173.890 174.700 0.142 0.000 0.985 76 T CA 0.008 62.025 62.100 -0.138 0.000 0.955 76 T CB 0.488 69.059 68.868 -0.495 0.000 0.930 76 T HN 0.597 nan 8.240 nan 0.000 0.451 77 L N 6.063 127.416 121.223 0.217 0.000 2.372 77 L HA 0.802 5.141 4.340 -0.002 0.000 0.274 77 L C -1.429 175.615 176.870 0.289 0.000 0.988 77 L CA -0.680 54.305 54.840 0.241 0.000 0.833 77 L CB 0.491 42.601 42.059 0.084 0.000 1.236 77 L HN 0.625 nan 8.230 nan 0.000 0.410 78 F N 3.274 123.214 119.950 -0.017 0.000 2.685 78 F HA 0.713 5.239 4.527 -0.002 0.000 0.315 78 F C -1.265 174.515 175.800 -0.033 0.000 1.126 78 F CA -1.662 56.334 58.000 -0.006 0.000 0.950 78 F CB 0.811 39.844 39.000 0.055 0.000 1.360 78 F HN 0.166 nan 8.300 nan 0.000 0.469 79 I N 2.427 122.981 120.570 -0.027 0.000 2.325 79 I HA 0.203 4.371 4.170 -0.002 0.000 0.291 79 I C 1.437 177.496 176.117 -0.096 0.000 1.019 79 I CA -0.325 60.889 61.300 -0.143 0.000 1.302 79 I CB 1.519 39.490 38.000 -0.049 0.000 1.401 79 I HN 0.866 nan 8.210 nan 0.000 0.485 80 Q N 3.969 123.589 119.800 -0.299 0.000 2.118 80 Q HA -0.298 4.040 4.340 -0.002 0.000 0.211 80 Q C 2.043 177.995 176.000 -0.080 0.000 0.998 80 Q CA 2.716 58.347 55.803 -0.286 0.000 0.872 80 Q CB 0.076 28.608 28.738 -0.343 0.000 0.925 80 Q HN 0.877 nan 8.270 nan 0.000 0.414 81 S N -0.661 115.015 115.700 -0.040 0.000 2.507 81 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 81 S C 1.119 175.761 174.600 0.069 0.000 0.988 81 S CA 0.938 59.145 58.200 0.012 0.000 0.944 81 S CB -0.081 63.111 63.200 -0.013 0.000 0.762 81 S HN 0.440 nan 8.310 nan 0.000 0.526 82 E N 0.704 120.971 120.200 0.112 0.000 2.489 82 E HA 0.118 4.466 4.350 -0.002 0.000 0.193 82 E C -0.561 176.150 176.600 0.184 0.000 1.057 82 E CA 0.109 56.591 56.400 0.136 0.000 0.866 82 E CB 0.374 30.158 29.700 0.140 0.000 0.916 82 E HN 0.400 nan 8.360 nan 0.000 0.500 83 V N 2.421 122.489 119.914 0.257 0.000 2.305 83 V HA 0.127 4.246 4.120 -0.002 0.000 0.275 83 V C -2.020 174.236 176.094 0.269 0.000 1.020 83 V CA -1.325 61.156 62.300 0.301 0.000 0.811 83 V CB 1.416 33.545 31.823 0.510 0.000 1.031 83 V HN -0.081 nan 8.190 nan 0.000 0.439 84 P HA -0.057 nan 4.420 nan 0.000 0.225 84 P C 1.481 178.834 177.300 0.090 0.000 1.148 84 P CA 1.004 64.165 63.100 0.102 0.000 0.779 84 P CB 0.359 32.093 31.700 0.057 0.000 0.780 85 A N -1.433 121.429 122.820 0.072 0.000 2.172 85 A HA -0.191 4.127 4.320 -0.002 0.000 0.216 85 A C 1.719 179.263 177.584 -0.067 0.000 1.154 85 A CA 1.290 53.311 52.037 -0.027 0.000 0.701 85 A CB -1.365 17.568 19.000 -0.112 0.000 0.789 85 A HN 0.232 nan 8.150 nan 0.000 0.465 86 H N -0.940 118.151 119.070 0.036 0.000 2.372 86 H HA 0.184 4.739 4.556 -0.002 0.000 0.301 86 H C 2.354 177.695 175.328 0.022 0.000 1.065 86 H CA 1.577 57.649 56.048 0.040 0.000 1.364 86 H CB 0.076 29.897 29.762 0.098 0.000 1.406 86 H HN 0.495 nan 8.280 nan 0.000 0.521 87 A N 0.279 123.189 122.820 0.149 0.000 2.072 87 A HA -0.068 4.250 4.320 -0.002 0.000 0.216 87 A C 1.950 179.600 177.584 0.109 0.000 1.156 87 A CA 0.594 52.692 52.037 0.102 0.000 0.701 87 A CB -0.026 19.014 19.000 0.067 0.000 0.816 87 A HN 0.420 nan 8.150 nan 0.000 0.458 88 Q N -0.432 119.416 119.800 0.082 0.000 2.083 88 Q HA -0.016 4.322 4.340 -0.002 0.000 0.198 88 Q C 2.349 178.416 176.000 0.110 0.000 0.969 88 Q CA 1.275 57.134 55.803 0.094 0.000 0.838 88 Q CB -0.293 28.471 28.738 0.042 0.000 0.900 88 Q HN 0.629 nan 8.270 nan 0.000 0.436 89 A N 1.234 124.072 122.820 0.029 0.000 1.968 89 A HA 0.046 4.364 4.320 -0.002 0.000 0.217 89 A C 2.315 179.896 177.584 -0.004 0.000 1.169 89 A CA 1.207 53.230 52.037 -0.023 0.000 0.638 89 A CB -0.551 18.377 19.000 -0.121 0.000 0.812 89 A HN 0.351 nan 8.150 nan 0.000 0.446 90 A N -0.730 122.114 122.820 0.041 0.000 1.940 90 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 90 A C 1.393 179.039 177.584 0.103 0.000 1.176 90 A CA 0.744 52.814 52.037 0.054 0.000 0.631 90 A CB -0.706 18.343 19.000 0.081 0.000 0.814 90 A HN 0.792 nan 8.150 nan 0.000 0.446 94 Q N -0.174 119.477 119.800 -0.250 0.000 2.212 94 Q HA -0.072 4.266 4.340 -0.002 0.000 0.199 94 Q C 2.064 177.858 176.000 -0.344 0.000 0.950 94 Q CA 1.624 57.269 55.803 -0.263 0.000 0.863 94 Q CB 0.237 28.821 28.738 -0.257 0.000 0.944 94 Q HN 0.630 nan 8.270 nan 0.000 0.465 95 C N 0.243 119.253 119.300 -0.484 0.000 2.448 95 C HA -0.024 4.434 4.460 -0.002 0.000 0.280 95 C C 2.289 177.158 174.990 -0.201 0.000 1.398 95 C CA 0.381 59.163 59.018 -0.395 0.000 1.774 95 C CB -0.792 26.669 27.740 -0.464 0.000 1.888 95 C HN 0.648 nan 8.230 nan 0.000 0.519 96 I N -1.705 118.756 120.570 -0.182 0.000 4.035 96 I HA 0.230 4.398 4.170 -0.002 0.000 0.321 96 I C 0.884 176.791 176.117 -0.350 0.000 1.289 96 I CA 0.404 61.600 61.300 -0.173 0.000 1.236 96 I CB -0.147 37.822 38.000 -0.050 0.000 1.076 96 I HN 0.043 nan 8.210 nan 0.000 0.418 97 V N 1.661 121.404 119.914 -0.285 0.000 3.133 97 V HA 0.174 4.292 4.120 -0.002 0.000 0.305 97 V C -0.688 175.224 176.094 -0.304 0.000 1.084 97 V CA -0.044 62.060 62.300 -0.326 0.000 1.089 97 V CB 0.912 32.629 31.823 -0.177 0.000 1.073 97 V HN 0.254 nan 8.190 nan 0.000 0.477 98 Y N 4.016 124.293 120.300 -0.039 0.000 2.387 98 Y HA 0.482 5.031 4.550 -0.002 0.000 0.336 98 Y C 1.019 176.899 175.900 -0.034 0.000 1.067 98 Y CA -1.041 57.039 58.100 -0.034 0.000 1.114 98 Y CB 1.195 39.639 38.460 -0.027 0.000 1.208 98 Y HN 0.497 nan 8.280 nan 0.000 0.458 99 I N 1.225 121.886 120.570 0.152 0.000 2.264 99 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 99 I C 2.253 178.404 176.117 0.057 0.000 1.111 99 I CA 1.860 63.203 61.300 0.071 0.000 1.382 99 I CB -0.464 37.568 38.000 0.053 0.000 1.060 99 I HN 0.928 nan 8.210 nan 0.000 0.418 100 G N 0.572 109.414 108.800 0.069 0.000 2.422 100 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 100 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 100 G C 1.490 176.413 174.900 0.040 0.000 1.146 100 G CA 0.531 45.655 45.100 0.040 0.000 0.769 100 G HN 0.479 nan 8.290 nan 0.000 0.547 101 E N 0.199 120.441 120.200 0.070 0.000 2.204 101 E HA 0.012 4.361 4.350 -0.002 0.000 0.194 101 E C 2.461 179.050 176.600 -0.019 0.000 0.989 101 E CA 0.281 56.699 56.400 0.031 0.000 0.824 101 E CB -0.143 29.582 29.700 0.042 0.000 0.756 101 E HN 0.405 nan 8.360 nan 0.000 0.477 102 L N 0.965 122.178 121.223 -0.017 0.000 2.109 102 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 102 L C 2.268 179.116 176.870 -0.037 0.000 1.086 102 L CA 1.146 55.956 54.840 -0.049 0.000 0.760 102 L CB -0.309 41.728 42.059 -0.036 0.000 0.910 102 L HN 0.109 nan 8.230 nan 0.000 0.437 103 E N -0.292 119.902 120.200 -0.010 0.000 2.072 103 E HA -0.074 4.275 4.350 -0.002 0.000 0.190 103 E C 1.096 177.691 176.600 -0.008 0.000 0.982 103 E CA 0.171 56.570 56.400 -0.001 0.000 0.803 103 E CB 0.081 29.787 29.700 0.009 0.000 0.755 103 E HN 0.355 nan 8.360 nan 0.000 0.453 119 S N 1.808 117.557 115.700 0.083 0.000 2.528 119 S HA 0.538 5.007 4.470 -0.002 0.000 0.277 119 S C 1.374 176.027 174.600 0.087 0.000 1.297 119 S CA 0.324 58.572 58.200 0.081 0.000 1.052 119 S CB 1.454 64.704 63.200 0.083 0.000 0.917 119 S HN 1.558 nan 8.310 nan 0.000 0.492 120 A N 5.187 128.054 122.820 0.078 0.000 1.908 120 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 120 A C 2.186 179.836 177.584 0.110 0.000 1.181 120 A CA 1.826 53.914 52.037 0.085 0.000 0.627 120 A CB -1.569 17.476 19.000 0.074 0.000 0.818 120 A HN 1.135 nan 8.150 nan 0.000 0.445 121 G N -0.734 108.131 108.800 0.108 0.000 2.516 121 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.221 121 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.221 121 G C 1.178 176.229 174.900 0.251 0.000 1.107 121 G CA 1.007 46.194 45.100 0.145 0.000 0.747 121 G HN 0.372 nan 8.290 nan 0.000 0.567 122 L N -0.492 120.858 121.223 0.212 0.000 2.465 122 L HA 0.269 4.608 4.340 -0.002 0.000 0.224 122 L C 2.211 179.282 176.870 0.335 0.000 1.145 122 L CA 0.974 55.981 54.840 0.277 0.000 0.834 122 L CB 0.043 42.203 42.059 0.168 0.000 0.944 122 L HN 0.343 nan 8.230 nan 0.000 0.451 123 L N -2.170 119.177 121.223 0.207 0.000 2.803 123 L HA 0.128 4.467 4.340 -0.002 0.000 0.246 123 L C 1.769 178.638 176.870 -0.002 0.000 1.100 123 L CA 0.840 55.732 54.840 0.086 0.000 0.919 123 L CB 0.171 42.271 42.059 0.068 0.000 1.285 123 L HN 0.177 nan 8.230 nan 0.000 0.522 124 T N -2.662 111.929 114.554 0.061 0.000 3.105 124 T HA 0.021 4.369 4.350 -0.002 0.000 0.253 124 T C 1.474 176.196 174.700 0.036 0.000 1.047 124 T CA 0.397 62.514 62.100 0.030 0.000 0.944 124 T CB -0.450 68.465 68.868 0.079 0.000 1.016 124 T HN 0.517 nan 8.240 nan 0.000 0.544 125 Y N 0.535 120.884 120.300 0.082 0.000 2.420 125 Y HA 0.424 4.973 4.550 -0.002 0.000 0.292 125 Y C -1.220 174.781 175.900 0.167 0.000 1.119 125 Y CA -0.706 57.452 58.100 0.096 0.000 1.229 125 Y CB -1.521 37.031 38.460 0.153 0.000 1.026 125 Y HN 0.157 nan 8.280 nan 0.000 0.554 126 P HA -0.100 nan 4.420 nan 0.000 0.217 126 P C -1.367 175.910 177.300 -0.037 0.000 1.148 126 P CA 1.894 64.837 63.100 -0.263 0.000 0.828 126 P CB -1.020 30.488 31.700 -0.320 0.000 0.783 127 P HA -0.010 nan 4.420 nan 0.000 0.224 127 P C 0.866 178.168 177.300 0.004 0.000 1.157 127 P CA 0.516 63.593 63.100 -0.039 0.000 0.799 127 P CB -0.155 31.515 31.700 -0.050 0.000 0.809 131 A N 0.660 123.383 122.820 -0.162 0.000 1.968 131 A HA 0.019 4.337 4.320 -0.002 0.000 0.217 131 A C 1.553 178.995 177.584 -0.236 0.000 1.169 131 A CA 2.044 53.947 52.037 -0.222 0.000 0.638 131 A CB -0.501 18.425 19.000 -0.124 0.000 0.812 131 A HN 0.439 nan 8.150 nan 0.000 0.446 132 D N 0.608 120.964 120.400 -0.073 0.000 2.120 132 D HA -0.186 4.453 4.640 -0.002 0.000 0.191 132 D C 1.910 177.780 176.300 -0.716 0.000 0.994 132 D CA 1.664 55.610 54.000 -0.089 0.000 0.838 132 D CB -0.529 40.315 40.800 0.074 0.000 0.976 132 D HN 0.504 nan 8.370 nan 0.000 0.447 133 I N 0.664 120.827 120.570 -0.678 0.000 2.052 133 I HA -0.285 3.884 4.170 -0.002 0.000 0.235 133 I C 2.621 178.456 176.117 -0.469 0.000 1.046 133 I CA 1.062 61.975 61.300 -0.646 0.000 1.308 133 I CB -0.551 37.260 38.000 -0.315 0.000 1.031 133 I HN 0.006 nan 8.210 nan 0.000 0.395 134 L N 0.336 121.292 121.223 -0.445 0.000 2.187 134 L HA -0.213 4.125 4.340 -0.002 0.000 0.213 134 L C 2.558 179.197 176.870 -0.385 0.000 1.100 134 L CA 1.037 55.569 54.840 -0.513 0.000 0.765 134 L CB -0.423 41.052 42.059 -0.975 0.000 0.904 134 L HN 0.365 nan 8.230 nan 0.000 0.437 135 L N -1.431 119.539 121.223 -0.420 0.000 2.265 135 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 135 L C 0.984 177.499 176.870 -0.591 0.000 1.117 135 L CA 1.167 55.705 54.840 -0.503 0.000 0.782 135 L CB -0.054 41.579 42.059 -0.710 0.000 0.914 135 L HN 0.286 nan 8.230 nan 0.000 0.441 136 Y N -1.470 118.642 120.300 -0.313 0.000 2.716 136 Y HA 0.191 4.739 4.550 -0.002 0.000 0.260 136 Y C 0.680 176.497 175.900 -0.139 0.000 1.141 136 Y CA -0.710 57.221 58.100 -0.283 0.000 1.168 136 Y CB -0.265 37.863 38.460 -0.555 0.000 1.189 136 Y HN 0.079 nan 8.280 nan 0.000 0.549 137 N N 0.451 119.149 118.700 -0.005 0.000 2.686 137 N HA -0.210 4.528 4.740 -0.002 0.000 0.249 137 N C 0.065 175.606 175.510 0.052 0.000 1.082 137 N CA 1.167 54.239 53.050 0.036 0.000 0.725 137 N CB -0.574 37.944 38.487 0.051 0.000 1.009 137 N HN 0.418 nan 8.380 nan 0.000 0.545 138 T N -2.851 111.720 114.554 0.029 0.000 2.916 138 T HA 0.138 4.487 4.350 -0.002 0.000 0.303 138 T C 0.747 175.472 174.700 0.041 0.000 1.025 138 T CA 0.089 62.224 62.100 0.058 0.000 1.142 138 T CB 0.931 69.831 68.868 0.053 0.000 0.947 138 T HN 0.105 nan 8.240 nan 0.000 0.544 139 D N 2.624 123.061 120.400 0.061 0.000 2.271 139 D HA 0.294 4.933 4.640 -0.002 0.000 0.206 139 D C 0.162 176.480 176.300 0.030 0.000 0.967 139 D CA 0.554 54.585 54.000 0.052 0.000 0.867 139 D CB 0.212 41.060 40.800 0.080 0.000 0.960 139 D HN 0.565 nan 8.370 nan 0.000 0.509 140 I N 0.487 121.066 120.570 0.014 0.000 2.582 140 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 140 I C -1.302 174.807 176.117 -0.014 0.000 1.066 140 I CA -0.832 60.456 61.300 -0.019 0.000 1.053 140 I CB 3.011 40.959 38.000 -0.087 0.000 1.241 140 I HN -0.355 nan 8.210 nan 0.000 0.421 141 V N 7.287 127.203 119.914 0.003 0.000 2.380 141 V HA 0.327 4.446 4.120 -0.002 0.000 0.286 141 V C -2.418 173.695 176.094 0.032 0.000 1.015 141 V CA -1.618 60.700 62.300 0.031 0.000 0.834 141 V CB 1.538 33.390 31.823 0.049 0.000 1.009 141 V HN 0.515 nan 8.190 nan 0.000 0.428 142 P HA 0.209 nan 4.420 nan 0.000 0.252 142 P C -0.448 176.916 177.300 0.106 0.000 1.727 142 P CA 0.206 63.364 63.100 0.097 0.000 1.134 142 P CB 0.282 32.109 31.700 0.212 0.000 1.876 143 V N 0.458 120.415 119.914 0.072 0.000 3.074 143 V HA 0.952 5.071 4.120 -0.002 0.000 0.314 143 V C 0.362 176.487 176.094 0.051 0.000 1.117 143 V CA -1.038 61.299 62.300 0.061 0.000 1.014 143 V CB 1.734 33.589 31.823 0.053 0.000 1.057 143 V HN 0.368 nan 8.190 nan 0.000 0.438 144 G N -0.065 108.761 108.800 0.044 0.000 2.537 144 G HA2 0.462 4.421 3.960 -0.002 0.000 0.297 144 G HA3 0.462 4.421 3.960 -0.002 0.000 0.297 144 G C 0.195 175.123 174.900 0.046 0.000 1.310 144 G CA 0.158 45.282 45.100 0.039 0.000 1.027 144 G HN 1.034 nan 8.290 nan 0.000 0.505 145 E N -0.444 119.780 120.200 0.041 0.000 2.478 145 E HA -0.082 4.266 4.350 -0.002 0.000 0.198 145 E C 1.350 177.982 176.600 0.053 0.000 1.046 145 E CA 1.124 57.550 56.400 0.043 0.000 0.870 145 E CB 0.072 29.792 29.700 0.034 0.000 0.818 145 E HN 0.489 nan 8.360 nan 0.000 0.527 146 D N -0.152 120.283 120.400 0.059 0.000 2.352 146 D HA -0.113 4.525 4.640 -0.002 0.000 0.232 146 D C 0.766 177.148 176.300 0.138 0.000 1.055 146 D CA 0.324 54.371 54.000 0.079 0.000 0.891 146 D CB 0.169 41.007 40.800 0.063 0.000 0.897 146 D HN 0.247 nan 8.370 nan 0.000 0.529 147 Q N -0.101 119.780 119.800 0.135 0.000 2.113 147 Q HA 0.060 4.399 4.340 -0.002 0.000 0.225 147 Q C 1.633 177.730 176.000 0.162 0.000 0.786 147 Q CA 0.066 55.997 55.803 0.214 0.000 0.989 147 Q CB 0.781 29.593 28.738 0.123 0.000 1.174 147 Q HN 0.442 nan 8.270 nan 0.000 0.470 148 K N 0.918 121.373 120.400 0.091 0.000 2.044 148 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 148 K C 1.888 178.508 176.600 0.032 0.000 1.049 148 K CA 1.705 58.025 56.287 0.054 0.000 0.927 148 K CB -0.206 32.315 32.500 0.035 0.000 0.713 148 K HN 0.007 nan 8.250 nan 0.000 0.443 149 Q N -0.166 119.633 119.800 -0.002 0.000 2.096 149 Q HA -0.204 4.134 4.340 -0.002 0.000 0.204 149 Q C 2.234 178.167 176.000 -0.112 0.000 0.982 149 Q CA 1.646 57.400 55.803 -0.082 0.000 0.850 149 Q CB -0.094 28.552 28.738 -0.155 0.000 0.901 149 Q HN 0.569 nan 8.270 nan 0.000 0.422 150 H N -0.274 118.801 119.070 0.009 0.000 2.387 150 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 150 H C 2.028 177.350 175.328 -0.011 0.000 1.090 150 H CA 1.282 57.332 56.048 0.003 0.000 1.332 150 H CB 0.199 29.981 29.762 0.034 0.000 1.386 150 H HN 0.301 nan 8.280 nan 0.000 0.516 151 I N 0.648 121.280 120.570 0.105 0.000 2.480 151 I HA -0.113 4.056 4.170 -0.002 0.000 0.251 151 I C 2.189 178.313 176.117 0.012 0.000 1.124 151 I CA 0.492 61.821 61.300 0.047 0.000 1.444 151 I CB -0.636 37.391 38.000 0.044 0.000 1.098 151 I HN 0.098 nan 8.210 nan 0.000 0.428 152 E N 1.317 121.520 120.200 0.006 0.000 2.033 152 E HA -0.259 4.090 4.350 -0.002 0.000 0.199 152 E C 2.244 178.832 176.600 -0.019 0.000 1.011 152 E CA 1.285 57.680 56.400 -0.008 0.000 0.815 152 E CB -0.678 29.012 29.700 -0.016 0.000 0.755 152 E HN 0.337 nan 8.360 nan 0.000 0.451 153 L N 1.116 122.319 121.223 -0.033 0.000 2.042 153 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 153 L C 2.568 179.407 176.870 -0.052 0.000 1.076 153 L CA 2.518 57.330 54.840 -0.047 0.000 0.749 153 L CB -0.893 41.126 42.059 -0.068 0.000 0.893 153 L HN 0.267 nan 8.230 nan 0.000 0.432 154 T N -2.648 111.878 114.554 -0.047 0.000 2.995 154 T HA -0.145 4.203 4.350 -0.002 0.000 0.269 154 T C 2.032 176.682 174.700 -0.083 0.000 1.091 154 T CA 1.085 63.135 62.100 -0.082 0.000 1.128 154 T CB -0.271 68.544 68.868 -0.088 0.000 0.891 154 T HN 0.419 nan 8.240 nan 0.000 0.492 155 R N 0.367 120.840 120.500 -0.044 0.000 2.119 155 R HA 0.057 4.395 4.340 -0.002 0.000 0.222 155 R C 2.063 178.357 176.300 -0.009 0.000 1.088 155 R CA 1.356 57.442 56.100 -0.024 0.000 0.984 155 R CB -0.053 30.243 30.300 -0.007 0.000 0.884 155 R HN 0.410 nan 8.270 nan 0.000 0.447 156 D N 0.693 121.083 120.400 -0.016 0.000 2.123 156 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 156 D C 1.930 178.224 176.300 -0.010 0.000 0.976 156 D CA 0.903 54.898 54.000 -0.008 0.000 0.831 156 D CB -0.074 40.716 40.800 -0.016 0.000 0.974 156 D HN 0.130 nan 8.370 nan 0.000 0.469 157 L N 0.661 121.860 121.223 -0.039 0.000 2.017 157 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 157 L C 2.470 179.367 176.870 0.045 0.000 1.073 157 L CA 1.206 56.023 54.840 -0.037 0.000 0.745 157 L CB -0.429 41.572 42.059 -0.097 0.000 0.894 157 L HN -0.002 nan 8.230 nan 0.000 0.432 158 A N -0.459 122.358 122.820 -0.005 0.000 1.902 158 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 158 A C 2.133 179.861 177.584 0.239 0.000 1.181 158 A CA 1.795 53.890 52.037 0.096 0.000 0.623 158 A CB -0.416 18.560 19.000 -0.039 0.000 0.818 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 E N 0.078 120.356 120.200 0.130 0.000 2.031 159 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 159 E C 2.165 178.844 176.600 0.131 0.000 0.994 159 E CA 1.631 58.102 56.400 0.117 0.000 0.800 159 E CB -0.308 29.430 29.700 0.064 0.000 0.752 159 E HN 0.584 nan 8.360 nan 0.000 0.447 160 R N -0.921 119.646 120.500 0.111 0.000 2.105 160 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 160 R C 2.333 178.717 176.300 0.140 0.000 1.135 160 R CA 1.627 57.777 56.100 0.083 0.000 0.967 160 R CB -0.678 29.636 30.300 0.024 0.000 0.861 160 R HN 0.316 nan 8.270 nan 0.000 0.442 161 F N 1.000 121.019 119.950 0.116 0.000 2.163 161 F HA -0.072 4.454 4.527 -0.002 0.000 0.297 161 F C 1.671 177.571 175.800 0.167 0.000 1.094 161 F CA 1.264 59.389 58.000 0.208 0.000 1.290 161 F CB -0.111 39.071 39.000 0.304 0.000 1.017 161 F HN 0.093 nan 8.300 nan 0.000 0.483 162 N N 0.835 119.786 118.700 0.419 0.000 2.223 162 N HA -0.146 4.592 4.740 -0.002 0.000 0.185 162 N C 1.663 177.221 175.510 0.080 0.000 1.016 162 N CA 1.128 54.325 53.050 0.246 0.000 0.863 162 N CB -0.262 38.340 38.487 0.193 0.000 0.983 162 N HN 0.376 nan 8.380 nan 0.000 0.429 163 K N 0.534 120.958 120.400 0.040 0.000 2.103 163 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 163 K C 2.086 178.617 176.600 -0.114 0.000 1.052 163 K CA 0.563 56.835 56.287 -0.025 0.000 0.945 163 K CB 0.051 32.541 32.500 -0.016 0.000 0.722 163 K HN 0.152 nan 8.250 nan 0.000 0.443 164 R N -0.083 120.291 120.500 -0.211 0.000 2.057 164 R HA -0.114 4.225 4.340 -0.002 0.000 0.229 164 R C 1.521 177.505 176.300 -0.526 0.000 1.136 164 R CA 1.513 57.343 56.100 -0.450 0.000 0.952 164 R CB -0.020 29.851 30.300 -0.715 0.000 0.848 164 R HN 0.156 nan 8.270 nan 0.000 0.430 165 Y N -1.057 119.043 120.300 -0.333 0.000 2.507 165 Y HA 0.381 4.929 4.550 -0.002 0.000 0.263 165 Y C 0.669 176.472 175.900 -0.161 0.000 1.093 165 Y CA 0.566 58.468 58.100 -0.329 0.000 1.285 165 Y CB 1.325 39.389 38.460 -0.660 0.000 1.115 165 Y HN 0.394 nan 8.280 nan 0.000 0.533 166 G N 0.991 109.804 108.800 0.022 0.000 2.576 166 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.686 166 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.686 166 G C -0.971 173.961 174.900 0.054 0.000 1.242 166 G CA -0.933 44.184 45.100 0.027 0.000 0.819 166 G HN 0.093 nan 8.290 nan 0.000 0.655 167 E N 0.186 120.404 120.200 0.031 0.000 2.341 167 E HA 0.253 4.602 4.350 -0.002 0.000 0.256 167 E C 0.752 177.345 176.600 -0.011 0.000 1.125 167 E CA -0.124 56.294 56.400 0.030 0.000 0.939 167 E CB 0.341 30.057 29.700 0.026 0.000 0.991 167 E HN 0.610 nan 8.360 nan 0.000 0.458 168 L N 6.110 127.291 121.223 -0.071 0.000 2.758 168 L HA 0.336 4.675 4.340 -0.002 0.000 0.234 168 L C -0.576 176.148 176.870 -0.243 0.000 1.049 168 L CA 0.459 55.164 54.840 -0.224 0.000 0.908 168 L CB 0.302 42.119 42.059 -0.404 0.000 1.362 168 L HN 0.339 nan 8.230 nan 0.000 0.499 169 F N 0.141 120.066 119.950 -0.041 0.000 2.408 169 F HA 0.567 5.093 4.527 -0.002 0.000 0.325 169 F C 0.731 176.506 175.800 -0.042 0.000 1.082 169 F CA -0.918 57.028 58.000 -0.090 0.000 1.032 169 F CB 0.795 39.715 39.000 -0.132 0.000 1.259 169 F HN -0.332 nan 8.300 nan 0.000 0.503 170 T N 3.550 118.211 114.554 0.179 0.000 2.794 170 T HA 0.433 4.781 4.350 -0.002 0.000 0.280 170 T C -0.163 174.570 174.700 0.056 0.000 0.987 170 T CA -0.464 61.690 62.100 0.089 0.000 0.993 170 T CB 0.657 69.562 68.868 0.060 0.000 0.939 170 T HN 0.112 nan 8.240 nan 0.000 0.449 171 I N 6.597 127.197 120.570 0.051 0.000 2.406 171 I HA 0.203 4.372 4.170 -0.002 0.000 0.293 171 I C -1.582 174.544 176.117 0.015 0.000 1.101 171 I CA -3.052 58.266 61.300 0.029 0.000 1.334 171 I CB -0.585 37.436 38.000 0.036 0.000 1.421 171 I HN 0.355 nan 8.210 nan 0.000 0.513 172 P HA 0.246 nan 4.420 nan 0.000 0.274 172 P C -0.594 176.709 177.300 0.006 0.000 1.256 172 P CA -0.326 62.772 63.100 -0.005 0.000 0.795 172 P CB 1.210 32.892 31.700 -0.031 0.000 1.038 173 E N -0.374 119.833 120.200 0.012 0.000 2.291 173 E HA 0.541 4.890 4.350 -0.002 0.000 0.276 173 E C -1.315 175.296 176.600 0.018 0.000 0.896 173 E CA -1.098 55.312 56.400 0.017 0.000 0.774 173 E CB 1.404 31.117 29.700 0.022 0.000 1.227 173 E HN 0.425 nan 8.360 nan 0.000 0.413 174 A N 5.081 127.914 122.820 0.023 0.000 2.476 174 A HA 0.329 4.648 4.320 -0.002 0.000 0.275 174 A C 0.031 177.631 177.584 0.026 0.000 1.133 174 A CA 0.338 52.392 52.037 0.028 0.000 0.797 174 A CB -0.199 18.823 19.000 0.036 0.000 1.081 174 A HN 0.694 nan 8.150 nan 0.000 0.510 175 R N 2.489 123.003 120.500 0.023 0.000 2.561 175 R HA 0.509 4.848 4.340 -0.002 0.000 0.266 175 R C -2.104 174.212 176.300 0.027 0.000 1.091 175 R CA -0.753 55.361 56.100 0.023 0.000 0.927 175 R CB 0.903 31.214 30.300 0.017 0.000 1.240 175 R HN 0.439 nan 8.270 nan 0.000 0.449 176 I N 4.588 125.185 120.570 0.045 0.000 2.307 176 I HA 0.314 4.482 4.170 -0.002 0.000 0.287 176 I C -2.018 174.133 176.117 0.056 0.000 1.054 176 I CA -2.439 58.906 61.300 0.075 0.000 1.218 176 I CB 1.626 39.676 38.000 0.082 0.000 1.398 176 I HN 0.406 nan 8.210 nan 0.000 0.475 177 P HA -0.016 nan 4.420 nan 0.000 0.263 177 P C -0.551 176.784 177.300 0.059 0.000 1.195 177 P CA -0.222 62.901 63.100 0.039 0.000 0.762 177 P CB 0.255 31.947 31.700 -0.014 0.000 0.799 178 K N 0.496 120.923 120.400 0.046 0.000 3.689 178 K HA -0.147 4.172 4.320 -0.002 0.000 0.276 178 K C -0.429 176.174 176.600 0.004 0.000 0.932 178 K CA 0.107 56.411 56.287 0.027 0.000 0.758 178 K CB -2.537 29.981 32.500 0.030 0.000 1.500 178 K HN 0.206 nan 8.250 nan 0.000 0.448 179 V N 0.895 120.813 119.914 0.007 0.000 2.678 179 V HA -0.076 4.043 4.120 -0.002 0.000 0.304 179 V C 1.911 177.991 176.094 -0.023 0.000 1.086 179 V CA 1.102 63.396 62.300 -0.010 0.000 1.246 179 V CB 0.347 32.173 31.823 0.006 0.000 0.861 179 V HN 0.617 nan 8.190 nan 0.000 0.491 180 G N 3.654 112.424 108.800 -0.050 0.000 2.684 180 G HA2 0.438 4.397 3.960 -0.002 0.000 0.255 180 G HA3 0.438 4.397 3.960 -0.002 0.000 0.255 180 G C 0.334 175.226 174.900 -0.012 0.000 1.219 180 G CA -0.120 44.954 45.100 -0.044 0.000 0.901 180 G HN 1.303 nan 8.290 nan 0.000 0.548 181 A N 0.184 123.007 122.820 0.005 0.000 2.520 181 A HA 0.363 4.681 4.320 -0.002 0.000 0.245 181 A C 1.047 178.652 177.584 0.035 0.000 1.072 181 A CA -0.251 51.806 52.037 0.034 0.000 0.761 181 A CB -0.001 19.035 19.000 0.060 0.000 1.004 181 A HN 0.766 nan 8.150 nan 0.000 0.499 182 R N 2.996 123.520 120.500 0.040 0.000 2.480 182 R HA 0.150 4.489 4.340 -0.002 0.000 0.303 182 R C -0.177 176.148 176.300 0.042 0.000 0.985 182 R CA 0.002 56.122 56.100 0.034 0.000 1.051 182 R CB -0.048 30.273 30.300 0.034 0.000 0.935 182 R HN 0.608 nan 8.270 nan 0.000 0.410 186 L N 4.013 125.257 121.223 0.035 0.000 2.093 186 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 186 L C 2.620 179.497 176.870 0.011 0.000 1.085 186 L CA 1.615 56.468 54.840 0.020 0.000 0.755 186 L CB -0.734 41.331 42.059 0.010 0.000 0.904 186 L HN 0.747 nan 8.230 nan 0.000 0.435 187 V N -3.213 116.707 119.914 0.010 0.000 2.667 187 V HA -0.029 4.090 4.120 -0.002 0.000 0.252 187 V C 0.309 176.407 176.094 0.007 0.000 1.065 187 V CA 1.213 63.516 62.300 0.005 0.000 1.083 187 V CB -0.263 31.562 31.823 0.004 0.000 0.692 187 V HN 0.441 nan 8.190 nan 0.000 0.468 188 D N 0.015 120.422 120.400 0.012 0.000 2.365 188 D HA 0.356 4.995 4.640 -0.002 0.000 0.235 188 D C -2.701 173.604 176.300 0.010 0.000 1.368 188 D CA -1.692 52.313 54.000 0.009 0.000 1.001 188 D CB 1.881 42.687 40.800 0.011 0.000 1.364 188 D HN 0.117 nan 8.370 nan 0.000 0.577 189 P HA 0.031 nan 4.420 nan 0.000 0.242 189 P C 1.123 178.420 177.300 -0.006 0.000 1.197 189 P CA 0.587 63.686 63.100 -0.001 0.000 0.765 189 P CB 0.004 31.696 31.700 -0.014 0.000 0.936 190 T N -3.960 110.592 114.554 -0.003 0.000 3.129 190 T HA 0.067 4.415 4.350 -0.002 0.000 0.251 190 T C 0.609 175.312 174.700 0.005 0.000 1.117 190 T CA 0.116 62.215 62.100 -0.003 0.000 1.034 190 T CB -0.211 68.656 68.868 -0.002 0.000 0.968 190 T HN 0.032 nan 8.240 nan 0.000 0.526 191 K N 0.441 120.847 120.400 0.011 0.000 2.435 191 K HA 0.494 4.812 4.320 -0.002 0.000 0.251 191 K C -0.640 175.973 176.600 0.022 0.000 0.954 191 K CA -0.964 55.333 56.287 0.017 0.000 0.820 191 K CB 2.313 34.825 32.500 0.019 0.000 1.292 191 K HN 0.087 nan 8.250 nan 0.000 0.436 195 K N 0.594 120.679 120.400 -0.525 0.000 2.397 195 K HA 0.340 4.659 4.320 -0.002 0.000 0.202 195 K C 0.437 176.707 176.600 -0.549 0.000 1.022 195 K CA 0.389 56.167 56.287 -0.848 0.000 1.141 195 K CB 0.192 32.426 32.500 -0.443 0.000 0.857 195 K HN 0.464 nan 8.250 nan 0.000 0.514 196 S N -0.504 115.001 115.700 -0.326 0.000 2.937 196 S HA 0.085 4.554 4.470 -0.002 0.000 0.252 196 S C -0.344 174.237 174.600 -0.032 0.000 1.022 196 S CA -0.758 57.365 58.200 -0.128 0.000 1.079 196 S CB 0.085 63.234 63.200 -0.085 0.000 1.035 196 S HN 0.231 nan 8.310 nan 0.000 0.594 197 D N 2.790 123.195 120.400 0.008 0.000 2.372 197 D HA 0.230 4.869 4.640 -0.002 0.000 0.243 197 D C -1.614 174.783 176.300 0.161 0.000 1.121 197 D CA -1.360 52.711 54.000 0.117 0.000 0.898 197 D CB 1.600 42.516 40.800 0.194 0.000 1.202 197 D HN -0.015 nan 8.370 nan 0.000 0.428 198 P HA -0.042 nan 4.420 nan 0.000 0.218 198 P C 0.218 177.560 177.300 0.070 0.000 1.152 198 P CA 0.414 63.559 63.100 0.074 0.000 0.826 198 P CB 0.229 31.956 31.700 0.045 0.000 0.790 199 N N 0.445 119.183 118.700 0.063 0.000 2.399 199 N HA 0.043 4.781 4.740 -0.002 0.000 0.259 199 N C -1.859 173.650 175.510 -0.001 0.000 1.160 199 N CA -1.417 51.647 53.050 0.023 0.000 0.946 199 N CB 0.580 39.071 38.487 0.007 0.000 1.156 199 N HN -0.023 nan 8.380 nan 0.000 0.489 200 P HA -0.035 nan 4.420 nan 0.000 0.239 200 P C 0.189 177.107 177.300 -0.636 0.000 1.184 200 P CA 1.084 63.975 63.100 -0.349 0.000 0.760 200 P CB 0.245 31.844 31.700 -0.169 0.000 0.884 201 K N -1.056 119.148 120.400 -0.327 0.000 2.393 201 K HA 0.277 4.595 4.320 -0.002 0.000 0.193 201 K C 1.860 178.347 176.600 -0.189 0.000 1.026 201 K CA 0.419 56.547 56.287 -0.264 0.000 1.064 201 K CB -0.298 32.122 32.500 -0.133 0.000 0.833 201 K HN -0.072 nan 8.250 nan 0.000 0.521 202 A N 1.545 124.297 122.820 -0.113 0.000 2.139 202 A HA -0.133 4.186 4.320 -0.002 0.000 0.221 202 A C 0.452 178.142 177.584 0.177 0.000 1.159 202 A CA 1.071 53.160 52.037 0.087 0.000 0.662 202 A CB -0.775 18.363 19.000 0.230 0.000 0.796 202 A HN 0.540 nan 8.150 nan 0.000 0.463 203 Y N -4.610 115.687 120.300 -0.006 0.000 2.625 203 Y HA 0.753 5.302 4.550 -0.001 0.000 0.338 203 Y C -0.832 175.058 175.900 -0.017 0.000 1.123 203 Y CA -1.956 56.138 58.100 -0.010 0.000 1.046 203 Y CB 0.855 39.308 38.460 -0.012 0.000 1.299 203 Y HN -0.107 nan 8.280 nan 0.000 0.464 204 I N 1.786 122.419 120.570 0.105 0.000 2.441 204 I HA 0.389 4.558 4.170 -0.002 0.000 0.295 204 I C -0.376 175.821 176.117 0.134 0.000 0.994 204 I CA -0.738 60.588 61.300 0.044 0.000 1.144 204 I CB 2.217 40.212 38.000 -0.007 0.000 1.314 204 I HN 0.722 nan 8.210 nan 0.000 0.445 205 T N 5.596 120.213 114.554 0.106 0.000 2.909 205 T HA 0.298 4.646 4.350 -0.002 0.000 0.286 205 T C 1.425 176.101 174.700 -0.041 0.000 1.002 205 T CA -0.527 61.618 62.100 0.075 0.000 1.074 205 T CB 1.300 70.227 68.868 0.098 0.000 0.984 205 T HN 0.412 nan 8.240 nan 0.000 0.495 206 L N 2.398 123.564 121.223 -0.095 0.000 2.187 206 L HA -0.025 4.314 4.340 -0.002 0.000 0.213 206 L C 1.576 178.326 176.870 -0.201 0.000 1.100 206 L CA 1.520 56.250 54.840 -0.182 0.000 0.765 206 L CB -0.254 41.665 42.059 -0.233 0.000 0.904 206 L HN 0.614 nan 8.230 nan 0.000 0.437 207 L N -0.892 120.217 121.223 -0.190 0.000 2.728 207 L HA 0.124 4.463 4.340 -0.002 0.000 0.235 207 L C 0.004 176.814 176.870 -0.099 0.000 1.197 207 L CA -0.402 54.315 54.840 -0.205 0.000 0.992 207 L CB -0.057 41.826 42.059 -0.295 0.000 1.263 207 L HN 0.044 nan 8.230 nan 0.000 0.484 208 D N 0.918 121.273 120.400 -0.076 0.000 2.339 208 D HA 0.117 4.755 4.640 -0.002 0.000 0.245 208 D C -0.097 176.176 176.300 -0.045 0.000 1.115 208 D CA -0.038 53.932 54.000 -0.050 0.000 0.917 208 D CB 1.194 41.963 40.800 -0.051 0.000 1.192 208 D HN 0.140 nan 8.370 nan 0.000 0.428 209 D N -0.833 119.548 120.400 -0.032 0.000 2.432 209 D HA 0.355 4.993 4.640 -0.002 0.000 0.258 209 D C 0.800 177.079 176.300 -0.035 0.000 1.146 209 D CA -0.691 53.295 54.000 -0.024 0.000 1.015 209 D CB 0.467 41.262 40.800 -0.009 0.000 1.107 209 D HN 0.210 nan 8.370 nan 0.000 0.529 210 A N 0.450 123.251 122.820 -0.032 0.000 1.903 210 A HA -0.285 4.034 4.320 -0.002 0.000 0.219 210 A C 1.825 179.386 177.584 -0.038 0.000 1.191 210 A CA 2.101 54.116 52.037 -0.038 0.000 0.638 210 A CB -0.660 18.321 19.000 -0.032 0.000 0.823 210 A HN 0.510 nan 8.150 nan 0.000 0.451 211 K N -0.338 120.043 120.400 -0.032 0.000 2.062 211 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 211 K C 1.980 178.558 176.600 -0.036 0.000 1.051 211 K CA 1.758 58.026 56.287 -0.031 0.000 0.941 211 K CB -1.440 31.046 32.500 -0.024 0.000 0.719 211 K HN 0.467 nan 8.250 nan 0.000 0.440 212 T N 2.014 116.544 114.554 -0.039 0.000 2.652 212 T HA -0.094 4.254 4.350 -0.002 0.000 0.267 212 T C 1.884 176.550 174.700 -0.057 0.000 1.039 212 T CA 1.506 63.576 62.100 -0.050 0.000 1.153 212 T CB -0.391 68.445 68.868 -0.053 0.000 0.863 212 T HN 0.078 nan 8.240 nan 0.000 0.428 213 I N 0.862 121.398 120.570 -0.056 0.000 2.068 213 I HA -0.287 3.882 4.170 -0.002 0.000 0.238 213 I C 2.668 178.753 176.117 -0.053 0.000 1.046 213 I CA 1.776 63.041 61.300 -0.059 0.000 1.306 213 I CB -0.602 37.360 38.000 -0.064 0.000 1.023 213 I HN 0.336 nan 8.210 nan 0.000 0.399 214 E N 0.868 121.039 120.200 -0.049 0.000 2.055 214 E HA -0.333 4.015 4.350 -0.002 0.000 0.209 214 E C 2.272 178.852 176.600 -0.033 0.000 1.036 214 E CA 2.121 58.496 56.400 -0.040 0.000 0.849 214 E CB -0.161 29.518 29.700 -0.035 0.000 0.767 214 E HN 0.253 nan 8.360 nan 0.000 0.461 215 K N 1.070 121.450 120.400 -0.034 0.000 1.991 215 K HA -0.258 4.061 4.320 -0.002 0.000 0.212 215 K C 2.094 178.673 176.600 -0.035 0.000 1.049 215 K CA 1.796 58.064 56.287 -0.031 0.000 0.932 215 K CB -0.213 32.267 32.500 -0.034 0.000 0.717 215 K HN -0.048 nan 8.250 nan 0.000 0.441 216 K N 0.544 120.915 120.400 -0.049 0.000 2.032 216 K HA -0.161 4.158 4.320 -0.002 0.000 0.218 216 K C 2.223 178.803 176.600 -0.034 0.000 1.054 216 K CA 2.315 58.568 56.287 -0.056 0.000 0.941 216 K CB -0.229 32.224 32.500 -0.077 0.000 0.720 216 K HN 0.224 nan 8.250 nan 0.000 0.449 217 I N 0.719 121.272 120.570 -0.028 0.000 2.286 217 I HA -0.309 3.860 4.170 -0.002 0.000 0.248 217 I C 2.473 178.594 176.117 0.007 0.000 1.115 217 I CA 1.293 62.588 61.300 -0.009 0.000 1.392 217 I CB -0.446 37.542 38.000 -0.021 0.000 1.065 217 I HN 0.290 nan 8.210 nan 0.000 0.418 218 K N 0.815 121.214 120.400 -0.002 0.000 2.057 218 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 218 K C 1.351 177.955 176.600 0.007 0.000 1.049 218 K CA 0.906 57.197 56.287 0.006 0.000 0.931 218 K CB 0.113 32.612 32.500 -0.002 0.000 0.714 218 K HN 0.145 nan 8.250 nan 0.000 0.440 225 E N 2.182 122.370 120.200 -0.021 0.000 2.452 225 E HA 0.228 4.577 4.350 -0.002 0.000 0.197 225 E C 0.939 177.524 176.600 -0.025 0.000 1.022 225 E CA 0.954 57.341 56.400 -0.022 0.000 0.890 225 E CB 0.104 29.790 29.700 -0.024 0.000 0.918 225 E HN 0.480 nan 8.360 nan 0.000 0.496 226 G N 1.656 110.438 108.800 -0.030 0.000 2.374 226 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.289 226 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.289 226 G C -0.277 174.598 174.900 -0.042 0.000 1.004 226 G CA 0.891 45.972 45.100 -0.032 0.000 1.292 226 G HN 0.278 nan 8.290 nan 0.000 0.502 227 T N 0.615 115.132 114.554 -0.062 0.000 2.912 227 T HA 0.546 4.894 4.350 -0.002 0.000 0.299 227 T C 0.330 174.957 174.700 -0.122 0.000 1.052 227 T CA -0.604 61.452 62.100 -0.074 0.000 0.996 227 T CB 1.643 70.478 68.868 -0.055 0.000 1.070 227 T HN 0.374 nan 8.240 nan 0.000 0.465 228 I N 3.576 124.055 120.570 -0.150 0.000 2.291 228 I HA 0.512 4.681 4.170 -0.002 0.000 0.292 228 I C 0.568 176.584 176.117 -0.168 0.000 1.064 228 I CA -0.045 61.103 61.300 -0.254 0.000 1.269 228 I CB 0.219 38.021 38.000 -0.330 0.000 1.418 228 I HN 0.327 nan 8.210 nan 0.000 0.485 229 R N 4.138 124.552 120.500 -0.142 0.000 2.752 229 R HA 0.289 4.628 4.340 -0.002 0.000 0.277 229 R C -1.865 174.440 176.300 0.009 0.000 1.024 229 R CA -0.955 55.119 56.100 -0.043 0.000 0.866 229 R CB 2.117 32.399 30.300 -0.029 0.000 1.278 229 R HN 0.410 nan 8.270 nan 0.000 0.473 230 Y N 1.476 121.742 120.300 -0.055 0.000 2.447 230 Y HA 0.341 4.890 4.550 -0.002 0.000 0.325 230 Y C -1.046 174.840 175.900 -0.025 0.000 0.976 230 Y CA -0.236 57.843 58.100 -0.035 0.000 1.280 230 Y CB 0.805 39.253 38.460 -0.020 0.000 1.104 230 Y HN 0.473 nan 8.280 nan 0.000 0.486 238 I N 2.138 122.652 120.570 -0.093 0.000 3.172 238 I HA 0.049 4.218 4.170 -0.002 0.000 0.278 238 I C 2.768 178.841 176.117 -0.073 0.000 1.174 238 I CA 1.509 62.757 61.300 -0.087 0.000 1.445 238 I CB -0.229 37.676 38.000 -0.157 0.000 1.175 238 I HN 0.215 nan 8.210 nan 0.000 0.447 239 S N 1.896 117.474 115.700 -0.202 0.000 2.401 239 S HA -0.341 4.128 4.470 -0.002 0.000 0.236 239 S C 1.733 176.322 174.600 -0.018 0.000 1.058 239 S CA 2.374 60.370 58.200 -0.340 0.000 1.151 239 S CB -1.048 61.649 63.200 -0.838 0.000 1.049 239 S HN 0.420 nan 8.310 nan 0.000 0.432 240 N N 1.371 120.058 118.700 -0.020 0.000 2.073 240 N HA -0.161 4.578 4.740 -0.002 0.000 0.199 240 N C 1.569 177.157 175.510 0.130 0.000 1.023 240 N CA 1.977 55.065 53.050 0.063 0.000 0.880 240 N CB -0.431 38.079 38.487 0.039 0.000 1.052 240 N HN 0.289 nan 8.380 nan 0.000 0.449 241 L N 0.098 121.413 121.223 0.153 0.000 2.023 241 L HA -0.057 4.282 4.340 -0.002 0.000 0.205 241 L C 2.369 179.474 176.870 0.391 0.000 1.073 241 L CA 1.051 56.052 54.840 0.268 0.000 0.745 241 L CB -1.647 40.623 42.059 0.351 0.000 0.900 241 L HN 0.296 nan 8.230 nan 0.000 0.435 242 L N 0.314 121.767 121.223 0.384 0.000 2.030 242 L HA -0.345 3.993 4.340 -0.002 0.000 0.222 242 L C 2.570 179.617 176.870 0.296 0.000 1.082 242 L CA 1.620 56.681 54.840 0.369 0.000 0.785 242 L CB -0.678 41.553 42.059 0.287 0.000 0.895 242 L HN 0.396 nan 8.230 nan 0.000 0.439 243 N N -0.186 118.675 118.700 0.267 0.000 2.137 243 N HA -0.196 4.542 4.740 -0.002 0.000 0.190 243 N C 1.717 177.328 175.510 0.167 0.000 1.017 243 N CA 1.565 54.739 53.050 0.207 0.000 0.859 243 N CB -0.203 38.400 38.487 0.194 0.000 1.002 243 N HN 0.407 nan 8.380 nan 0.000 0.428 244 I N -0.893 119.785 120.570 0.181 0.000 2.206 244 I HA -0.238 3.931 4.170 -0.002 0.000 0.239 244 I C 2.058 178.269 176.117 0.156 0.000 1.078 244 I CA 0.697 62.079 61.300 0.137 0.000 1.367 244 I CB -0.588 37.477 38.000 0.109 0.000 1.078 244 I HN 0.017 nan 8.210 nan 0.000 0.413 245 Y N 1.852 122.180 120.300 0.047 0.000 2.102 245 Y HA -0.342 4.207 4.550 -0.002 0.000 0.280 245 Y C 3.033 178.943 175.900 0.017 0.000 1.178 245 Y CA 1.621 59.712 58.100 -0.015 0.000 1.146 245 Y CB -0.644 37.764 38.460 -0.085 0.000 0.968 245 Y HN 0.189 nan 8.280 nan 0.000 0.504 246 S N -1.502 114.389 115.700 0.317 0.000 2.336 246 S HA -0.217 4.251 4.470 -0.002 0.000 0.214 246 S C 2.315 177.000 174.600 0.142 0.000 1.032 246 S CA 2.510 60.826 58.200 0.192 0.000 1.001 246 S CB -1.261 62.008 63.200 0.115 0.000 0.953 246 S HN 0.696 nan 8.310 nan 0.000 0.430 247 T N 1.251 115.867 114.554 0.102 0.000 2.684 247 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 247 T C 1.954 176.691 174.700 0.062 0.000 1.036 247 T CA 1.475 63.611 62.100 0.060 0.000 1.148 247 T CB -0.781 68.107 68.868 0.034 0.000 0.863 247 T HN 0.359 nan 8.240 nan 0.000 0.436 248 L N 1.429 122.696 121.223 0.074 0.000 2.261 248 L HA -0.052 4.286 4.340 -0.002 0.000 0.216 248 L C 2.624 179.524 176.870 0.049 0.000 1.114 248 L CA 2.166 57.041 54.840 0.059 0.000 0.777 248 L CB -0.720 41.354 42.059 0.025 0.000 0.910 248 L HN 0.663 nan 8.230 nan 0.000 0.440 249 S N -2.123 113.634 115.700 0.096 0.000 2.512 249 S HA 0.149 4.618 4.470 -0.002 0.000 0.216 249 S C 1.253 175.916 174.600 0.104 0.000 1.006 249 S CA 0.422 58.695 58.200 0.122 0.000 0.915 249 S CB 0.672 64.075 63.200 0.338 0.000 0.824 249 S HN 0.471 nan 8.310 nan 0.000 0.497 250 G N 1.009 109.859 108.800 0.082 0.000 2.289 250 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.280 250 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.280 250 G C -0.423 174.510 174.900 0.055 0.000 1.089 250 G CA 0.182 45.316 45.100 0.057 0.000 0.939 250 G HN 0.649 nan 8.290 nan 0.000 0.499 251 Q N -0.608 119.229 119.800 0.060 0.000 2.456 251 Q HA 0.623 4.961 4.340 -0.002 0.000 0.283 251 Q C 0.563 176.575 176.000 0.020 0.000 1.084 251 Q CA -0.308 55.517 55.803 0.037 0.000 0.801 251 Q CB 1.892 30.650 28.738 0.034 0.000 1.434 251 Q HN 0.687 nan 8.270 nan 0.000 0.419 252 S N 0.669 116.369 115.700 0.001 0.000 2.573 252 S HA 0.077 4.545 4.470 -0.002 0.000 0.277 252 S C 0.928 175.518 174.600 -0.016 0.000 1.346 252 S CA -0.367 57.826 58.200 -0.012 0.000 1.034 252 S CB 0.352 63.541 63.200 -0.018 0.000 0.879 252 S HN 0.775 nan 8.310 nan 0.000 0.528 253 I N -0.599 119.960 120.570 -0.018 0.000 3.684 253 I HA 0.041 4.210 4.170 -0.002 0.000 0.304 253 I C 1.241 177.345 176.117 -0.021 0.000 1.278 253 I CA 0.393 61.688 61.300 -0.008 0.000 1.272 253 I CB -0.161 37.844 38.000 0.007 0.000 1.029 253 I HN 0.580 nan 8.210 nan 0.000 0.458 254 E N 1.287 121.468 120.200 -0.031 0.000 2.060 254 E HA -0.177 4.172 4.350 -0.002 0.000 0.189 254 E C 1.710 178.295 176.600 -0.024 0.000 0.974 254 E CA 0.929 57.313 56.400 -0.027 0.000 0.808 254 E CB -0.250 29.433 29.700 -0.029 0.000 0.768 254 E HN 0.622 nan 8.360 nan 0.000 0.453 255 E N 0.386 120.570 120.200 -0.026 0.000 2.219 255 E HA -0.185 4.163 4.350 -0.002 0.000 0.198 255 E C 1.826 178.399 176.600 -0.045 0.000 0.998 255 E CA 0.662 57.044 56.400 -0.029 0.000 0.818 255 E CB 0.076 29.761 29.700 -0.025 0.000 0.741 255 E HN 0.007 nan 8.360 nan 0.000 0.477 256 L N -0.069 121.122 121.223 -0.053 0.000 2.388 256 L HA 0.058 4.397 4.340 -0.002 0.000 0.209 256 L C 1.951 178.811 176.870 -0.017 0.000 1.061 256 L CA 1.046 55.839 54.840 -0.079 0.000 0.834 256 L CB -0.045 41.938 42.059 -0.127 0.000 1.029 256 L HN -0.054 nan 8.230 nan 0.000 0.473 257 E N 0.543 120.737 120.200 -0.011 0.000 2.113 257 E HA -0.287 4.061 4.350 -0.002 0.000 0.210 257 E C 0.995 177.585 176.600 -0.017 0.000 1.040 257 E CA 1.639 58.029 56.400 -0.016 0.000 0.847 257 E CB -0.127 29.566 29.700 -0.013 0.000 0.755 257 E HN 0.540 nan 8.360 nan 0.000 0.459 267 V N 0.853 120.836 119.914 0.115 0.000 2.302 267 V HA 0.154 4.273 4.120 -0.002 0.000 0.243 267 V C 2.150 178.341 176.094 0.162 0.000 1.036 267 V CA 2.305 64.673 62.300 0.113 0.000 1.020 267 V CB -0.508 31.374 31.823 0.099 0.000 0.657 267 V HN 0.287 nan 8.190 nan 0.000 0.453 268 F N 1.370 121.353 119.950 0.056 0.000 2.063 268 F HA -0.325 4.200 4.527 -0.002 0.000 0.296 268 F C 2.383 178.251 175.800 0.114 0.000 1.093 268 F CA 2.775 60.831 58.000 0.092 0.000 1.229 268 F CB -0.308 38.733 39.000 0.069 0.000 0.971 268 F HN 0.144 nan 8.300 nan 0.000 0.491 269 K N -0.593 119.910 120.400 0.171 0.000 1.991 269 K HA -0.006 4.313 4.320 -0.002 0.000 0.207 269 K C 2.219 178.808 176.600 -0.017 0.000 1.045 269 K CA 0.984 57.317 56.287 0.078 0.000 0.937 269 K CB -0.677 31.891 32.500 0.113 0.000 0.720 269 K HN 0.267 nan 8.250 nan 0.000 0.438 270 A N 1.821 124.644 122.820 0.005 0.000 2.139 270 A HA -0.220 4.098 4.320 -0.002 0.000 0.221 270 A C 1.294 178.848 177.584 -0.050 0.000 1.159 270 A CA 1.974 53.999 52.037 -0.019 0.000 0.662 270 A CB -0.386 18.614 19.000 0.001 0.000 0.796 270 A HN 0.255 nan 8.150 nan 0.000 0.463 271 D N -1.144 119.221 120.400 -0.059 0.000 2.201 271 D HA 0.004 4.643 4.640 -0.002 0.000 0.209 271 D C 1.767 177.921 176.300 -0.243 0.000 0.961 271 D CA 0.893 54.853 54.000 -0.067 0.000 0.861 271 D CB -0.241 40.587 40.800 0.047 0.000 0.997 271 D HN 0.397 nan 8.370 nan 0.000 0.486 272 L N 0.719 121.734 121.223 -0.347 0.000 2.270 272 L HA 0.228 4.567 4.340 -0.002 0.000 0.210 272 L C 1.970 178.652 176.870 -0.313 0.000 1.104 272 L CA 0.928 55.443 54.840 -0.543 0.000 0.804 272 L CB -0.468 41.315 42.059 -0.459 0.000 0.937 272 L HN -0.072 nan 8.230 nan 0.000 0.450 273 A N -0.745 121.962 122.820 -0.188 0.000 2.009 273 A HA -0.270 4.049 4.320 -0.002 0.000 0.222 273 A C 2.197 179.696 177.584 -0.142 0.000 1.175 273 A CA 2.050 54.011 52.037 -0.127 0.000 0.651 273 A CB -0.451 18.502 19.000 -0.079 0.000 0.815 273 A HN 0.611 nan 8.150 nan 0.000 0.459 274 Q N -0.959 118.734 119.800 -0.180 0.000 2.084 274 Q HA 0.002 4.340 4.340 -0.002 0.000 0.194 274 Q C 2.366 178.253 176.000 -0.188 0.000 0.969 274 Q CA 1.351 57.061 55.803 -0.155 0.000 0.829 274 Q CB -0.753 27.905 28.738 -0.132 0.000 0.904 274 Q HN 0.441 nan 8.270 nan 0.000 0.464 275 V N 1.054 120.790 119.914 -0.297 0.000 2.439 275 V HA -0.239 3.880 4.120 -0.002 0.000 0.253 275 V C 2.431 178.406 176.094 -0.198 0.000 1.074 275 V CA 1.491 63.616 62.300 -0.292 0.000 1.076 275 V CB -0.659 30.856 31.823 -0.513 0.000 0.664 275 V HN 0.079 nan 8.190 nan 0.000 0.461 276 V N -0.505 119.295 119.914 -0.190 0.000 2.346 276 V HA -0.157 3.962 4.120 -0.002 0.000 0.244 276 V C 2.152 178.176 176.094 -0.115 0.000 1.037 276 V CA 1.836 64.053 62.300 -0.137 0.000 1.029 276 V CB -0.399 31.351 31.823 -0.120 0.000 0.663 276 V HN 0.415 nan 8.190 nan 0.000 0.454 277 I N 0.169 120.675 120.570 -0.106 0.000 2.229 277 I HA -0.350 3.819 4.170 -0.002 0.000 0.250 277 I C 2.506 178.575 176.117 -0.080 0.000 1.096 277 I CA 2.093 63.343 61.300 -0.085 0.000 1.358 277 I CB -0.248 37.708 38.000 -0.074 0.000 1.047 277 I HN 0.404 nan 8.210 nan 0.000 0.422 278 E N -0.251 119.895 120.200 -0.090 0.000 2.190 278 E HA -0.102 4.246 4.350 -0.002 0.000 0.191 278 E C 2.035 178.594 176.600 -0.068 0.000 0.978 278 E CA 1.020 57.377 56.400 -0.073 0.000 0.839 278 E CB 0.227 29.882 29.700 -0.076 0.000 0.787 278 E HN 0.430 nan 8.360 nan 0.000 0.473 279 T N 1.238 115.741 114.554 -0.084 0.000 2.777 279 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 279 T C 1.810 176.437 174.700 -0.122 0.000 1.040 279 T CA 0.762 62.810 62.100 -0.088 0.000 1.141 279 T CB -0.048 68.765 68.868 -0.092 0.000 0.868 279 T HN 0.140 nan 8.240 nan 0.000 0.444 280 L N 0.412 121.558 121.223 -0.129 0.000 2.179 280 L HA 0.100 4.439 4.340 -0.002 0.000 0.208 280 L C 2.900 179.722 176.870 -0.080 0.000 1.096 280 L CA 0.675 55.431 54.840 -0.139 0.000 0.779 280 L CB -0.639 41.340 42.059 -0.134 0.000 0.922 280 L HN 0.162 nan 8.230 nan 0.000 0.443 281 R N 0.872 121.338 120.500 -0.056 0.000 2.113 281 R HA -0.194 4.144 4.340 -0.002 0.000 0.244 281 R C -0.429 175.867 176.300 -0.006 0.000 1.142 281 R CA 2.240 58.326 56.100 -0.024 0.000 0.953 281 R CB -1.138 29.145 30.300 -0.028 0.000 0.860 281 R HN 0.299 nan 8.270 nan 0.000 0.438 282 P HA -0.067 nan 4.420 nan 0.000 0.216 282 P C 1.668 178.970 177.300 0.005 0.000 1.156 282 P CA 1.126 64.222 63.100 -0.006 0.000 0.855 282 P CB -0.143 31.550 31.700 -0.013 0.000 0.786 283 I N 0.021 120.570 120.570 -0.036 0.000 2.091 283 I HA -0.291 3.878 4.170 -0.002 0.000 0.239 283 I C 2.884 179.003 176.117 0.003 0.000 1.061 283 I CA 1.729 63.001 61.300 -0.048 0.000 1.317 283 I CB -0.843 37.050 38.000 -0.178 0.000 1.031 283 I HN -0.041 nan 8.210 nan 0.000 0.401 284 Q N 0.332 120.119 119.800 -0.022 0.000 2.268 284 Q HA -0.287 4.052 4.340 -0.002 0.000 0.210 284 Q C 2.014 178.142 176.000 0.213 0.000 0.988 284 Q CA 1.787 57.611 55.803 0.034 0.000 0.883 284 Q CB -0.007 28.765 28.738 0.056 0.000 0.911 284 Q HN 0.445 nan 8.270 nan 0.000 0.430 285 E N -0.762 119.541 120.200 0.172 0.000 2.072 285 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 285 E C 1.855 178.566 176.600 0.185 0.000 0.982 285 E CA 0.811 57.327 56.400 0.194 0.000 0.803 285 E CB 0.218 29.955 29.700 0.061 0.000 0.755 285 E HN 0.254 nan 8.360 nan 0.000 0.453 286 R N -0.831 119.767 120.500 0.164 0.000 2.127 286 R HA -0.057 4.282 4.340 -0.002 0.000 0.217 286 R C 2.111 178.613 176.300 0.336 0.000 1.074 286 R CA 0.717 56.958 56.100 0.235 0.000 0.991 286 R CB -0.409 30.043 30.300 0.254 0.000 0.895 286 R HN 0.186 nan 8.270 nan 0.000 0.450 287 Y N 2.103 122.464 120.300 0.102 0.000 2.062 287 Y HA -0.364 4.184 4.550 -0.003 0.000 0.273 287 Y C 1.845 177.733 175.900 -0.019 0.000 1.206 287 Y CA 1.913 60.000 58.100 -0.022 0.000 1.125 287 Y CB -0.410 37.898 38.460 -0.254 0.000 0.951 287 Y HN 0.175 nan 8.280 nan 0.000 0.501 288 H N -1.859 117.280 119.070 0.114 0.000 2.562 288 H HA -0.026 4.529 4.556 -0.002 0.000 0.274 288 H C 1.049 176.409 175.328 0.053 0.000 1.038 288 H CA 1.383 57.435 56.048 0.007 0.000 1.161 288 H CB -0.203 29.614 29.762 0.092 0.000 1.318 288 H HN 0.592 nan 8.280 nan 0.000 0.617 289 H N -1.577 117.505 119.070 0.020 0.000 2.573 289 H HA 0.089 4.643 4.556 -0.002 0.000 0.236 289 H C 0.402 175.641 175.328 -0.148 0.000 0.907 289 H CA -0.261 55.757 56.048 -0.051 0.000 1.058 289 H CB 0.289 30.014 29.762 -0.062 0.000 1.417 289 H HN 0.056 nan 8.280 nan 0.000 0.425 293 S N 1.097 116.702 115.700 -0.158 0.000 2.554 293 S HA 0.123 4.592 4.470 -0.002 0.000 0.278 293 S C 0.796 175.350 174.600 -0.077 0.000 1.242 293 S CA -0.309 57.770 58.200 -0.203 0.000 1.051 293 S CB 0.948 63.889 63.200 -0.432 0.000 0.986 293 S HN 0.299 nan 8.310 nan 0.000 0.502 294 E N 2.562 122.723 120.200 -0.066 0.000 2.489 294 E HA 0.109 4.457 4.350 -0.002 0.000 0.193 294 E C 0.899 177.512 176.600 0.022 0.000 1.057 294 E CA 0.040 56.434 56.400 -0.011 0.000 0.866 294 E CB 0.070 29.760 29.700 -0.017 0.000 0.916 294 E HN 0.664 nan 8.360 nan 0.000 0.500 295 E N 0.629 120.830 120.200 0.002 0.000 2.347 295 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 295 E C 1.720 178.510 176.600 0.318 0.000 1.008 295 E CA 0.205 56.648 56.400 0.071 0.000 0.852 295 E CB 0.144 29.772 29.700 -0.120 0.000 0.783 295 E HN 0.318 nan 8.360 nan 0.000 0.505 296 L N 1.407 122.842 121.223 0.353 0.000 2.027 296 L HA -0.139 4.200 4.340 -0.002 0.000 0.206 296 L C 1.599 178.566 176.870 0.162 0.000 1.074 296 L CA 1.867 56.940 54.840 0.388 0.000 0.745 296 L CB -0.312 41.930 42.059 0.304 0.000 0.898 296 L HN -0.106 nan 8.230 nan 0.000 0.433 297 D N -0.628 119.837 120.400 0.109 0.000 2.263 297 D HA -0.149 4.489 4.640 -0.002 0.000 0.208 297 D C 2.327 178.670 176.300 0.072 0.000 0.971 297 D CA 0.830 54.869 54.000 0.065 0.000 0.867 297 D CB 0.113 40.939 40.800 0.043 0.000 0.929 297 D HN 0.319 nan 8.370 nan 0.000 0.492 298 R N -0.370 120.189 120.500 0.099 0.000 2.080 298 R HA 0.045 4.384 4.340 -0.002 0.000 0.222 298 R C 2.306 178.669 176.300 0.105 0.000 1.107 298 R CA 0.178 56.334 56.100 0.093 0.000 0.980 298 R CB -0.199 30.155 30.300 0.091 0.000 0.879 298 R HN -0.044 nan 8.270 nan 0.000 0.439 299 V N 1.117 121.119 119.914 0.146 0.000 2.392 299 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 299 V C 1.995 178.120 176.094 0.051 0.000 1.059 299 V CA 1.648 64.010 62.300 0.104 0.000 1.051 299 V CB -0.226 31.619 31.823 0.037 0.000 0.658 299 V HN 0.325 nan 8.190 nan 0.000 0.455 300 L N -0.655 120.597 121.223 0.049 0.000 2.240 300 L HA -0.084 4.254 4.340 -0.002 0.000 0.211 300 L C 2.123 179.040 176.870 0.079 0.000 1.106 300 L CA 1.067 55.940 54.840 0.055 0.000 0.793 300 L CB -0.478 41.602 42.059 0.035 0.000 0.927 300 L HN 0.340 nan 8.230 nan 0.000 0.446 301 D N -0.414 120.027 120.400 0.068 0.000 2.194 301 D HA -0.138 4.501 4.640 -0.002 0.000 0.204 301 D C 2.126 178.462 176.300 0.061 0.000 0.964 301 D CA 0.696 54.735 54.000 0.064 0.000 0.846 301 D CB 0.045 40.877 40.800 0.053 0.000 0.962 301 D HN 0.179 nan 8.370 nan 0.000 0.490 302 E N 0.420 120.656 120.200 0.059 0.000 2.106 302 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 302 E C 2.116 178.741 176.600 0.042 0.000 0.984 302 E CA 0.899 57.328 56.400 0.048 0.000 0.806 302 E CB -0.193 29.538 29.700 0.052 0.000 0.750 302 E HN 0.319 nan 8.360 nan 0.000 0.458 303 G N 0.922 109.760 108.800 0.063 0.000 2.394 303 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.215 303 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.215 303 G C 1.719 176.638 174.900 0.031 0.000 1.165 303 G CA 0.944 46.088 45.100 0.074 0.000 0.784 303 G HN 0.353 nan 8.290 nan 0.000 0.535 304 A N 0.634 123.517 122.820 0.105 0.000 1.902 304 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 304 A C 2.121 179.719 177.584 0.023 0.000 1.181 304 A CA 1.918 54.014 52.037 0.098 0.000 0.623 304 A CB -0.414 18.669 19.000 0.139 0.000 0.818 304 A HN 0.422 nan 8.150 nan 0.000 0.443 305 E N -0.360 119.859 120.200 0.030 0.000 2.110 305 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 305 E C 1.984 178.592 176.600 0.014 0.000 0.988 305 E CA 1.174 57.589 56.400 0.024 0.000 0.804 305 E CB -0.049 29.668 29.700 0.029 0.000 0.745 305 E HN 0.562 nan 8.360 nan 0.000 0.458 306 K N -0.323 120.078 120.400 0.002 0.000 2.103 306 K HA -0.032 4.287 4.320 -0.002 0.000 0.204 306 K C 2.008 178.644 176.600 0.060 0.000 1.052 306 K CA 0.831 57.128 56.287 0.018 0.000 0.945 306 K CB 0.076 32.574 32.500 -0.004 0.000 0.722 306 K HN 0.023 nan 8.250 nan 0.000 0.443 307 A N 1.314 124.120 122.820 -0.024 0.000 1.970 307 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 307 A C 1.732 179.365 177.584 0.082 0.000 1.170 307 A CA 1.256 53.333 52.037 0.067 0.000 0.645 307 A CB -0.492 18.126 19.000 -0.636 0.000 0.816 307 A HN 0.291 nan 8.150 nan 0.000 0.447 308 N N -0.760 117.949 118.700 0.015 0.000 2.188 308 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 308 N C 2.060 177.561 175.510 -0.015 0.000 1.018 308 N CA 1.122 54.179 53.050 0.011 0.000 0.858 308 N CB -0.132 38.372 38.487 0.028 0.000 0.989 308 N HN 0.525 nan 8.380 nan 0.000 0.426 309 R N 0.732 121.235 120.500 0.006 0.000 2.070 309 R HA -0.101 4.238 4.340 -0.002 0.000 0.233 309 R C 1.732 178.019 176.300 -0.022 0.000 1.137 309 R CA 1.373 57.473 56.100 0.000 0.000 0.945 309 R CB -0.426 29.887 30.300 0.021 0.000 0.845 309 R HN 0.061 nan 8.270 nan 0.000 0.430 310 V N 1.261 121.173 119.914 -0.002 0.000 2.283 310 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 310 V C 2.622 178.560 176.094 -0.261 0.000 1.039 310 V CA 1.856 64.121 62.300 -0.058 0.000 1.016 310 V CB -0.833 31.052 31.823 0.103 0.000 0.650 310 V HN 0.572 nan 8.190 nan 0.000 0.449 311 A N 0.565 123.124 122.820 -0.435 0.000 1.883 311 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 311 A C 2.556 179.954 177.584 -0.310 0.000 1.186 311 A CA 2.601 54.282 52.037 -0.593 0.000 0.624 311 A CB -0.953 17.692 19.000 -0.591 0.000 0.822 311 A HN 0.668 nan 8.150 nan 0.000 0.444 312 S N -0.480 115.112 115.700 -0.179 0.000 2.474 312 S HA -0.066 4.403 4.470 -0.002 0.000 0.235 312 S C 0.913 175.452 174.600 -0.101 0.000 0.997 312 S CA 1.089 59.222 58.200 -0.112 0.000 0.949 312 S CB -0.259 62.905 63.200 -0.060 0.000 0.766 312 S HN 0.612 nan 8.310 nan 0.000 0.517 316 R N 1.139 121.595 120.500 -0.074 0.000 2.152 316 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 316 R C 1.076 177.340 176.300 -0.059 0.000 1.117 316 R CA 1.223 57.290 56.100 -0.055 0.000 0.981 316 R CB 0.107 30.378 30.300 -0.049 0.000 0.870 316 R HN 0.422 nan 8.270 nan 0.000 0.451 320 Q N 2.277 122.052 119.800 -0.042 0.000 2.172 320 Q HA 0.137 4.475 4.340 -0.002 0.000 0.200 320 Q C 0.910 176.892 176.000 -0.030 0.000 0.964 320 Q CA 1.246 57.031 55.803 -0.030 0.000 0.855 320 Q CB 0.180 28.902 28.738 -0.027 0.000 0.918 320 Q HN 0.203 nan 8.270 nan 0.000 0.444 324 L N 1.624 122.854 121.223 0.011 0.000 2.360 324 L HA 0.469 4.808 4.340 -0.002 0.000 0.276 324 L C 1.580 178.458 176.870 0.014 0.000 1.121 324 L CA 1.101 55.954 54.840 0.022 0.000 0.845 324 L CB 0.775 42.852 42.059 0.030 0.000 1.143 324 L HN 0.522 nan 8.230 nan 0.000 0.452 325 G N 4.683 113.493 108.800 0.017 0.000 2.536 325 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.280 325 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.280 325 G C 0.036 174.940 174.900 0.007 0.000 1.152 325 G CA -0.019 45.087 45.100 0.010 0.000 0.970 325 G HN 0.626 nan 8.290 nan 0.000 0.549 326 R N 0.000 120.501 120.500 0.002 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 326 R CA 0.000 56.100 56.100 0.001 0.000 0.921 326 R CB 0.000 30.300 30.300 0.000 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535