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 3nre_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXTIYTLSHG SLKLDVSDQG GVIEGFWRDT TPLLRPGKKS GVATDASCFP DATA SEQUENCE LVPFANRVSG NRFVWQGREY QLQPNVEWDA HYLHGDGWLG EWQCVSHSDD DATA SEQUENCE SLCLVYEHRS GVYHYRVSQA FHLTADTLTV TLSVTNQGAE TLPFGTGWHP DATA SEQUENCE YFPLSPQTRI QAQASGYWLE REQWLAGEFC EQLPQELDFN QPAPLPRQWV DATA SEQUENCE NNGFAGWNGQ ARIEQPQEGY AIIXETTPPA PCYFIFVSDP AFDKGYAFDF DATA SEQUENCE FCLEPXSHAP DDHHRPEGGD LIALAPGEST TSEXSLRVEW L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 I N 2.890 123.260 120.570 -0.333 0.000 2.418 3 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 3 I C -1.114 174.780 176.117 -0.372 0.000 1.008 3 I CA -0.932 60.220 61.300 -0.247 0.000 1.104 3 I CB 1.446 39.381 38.000 -0.108 0.000 1.264 3 I HN 0.616 nan 8.210 nan 0.000 0.438 4 Y N 3.579 123.792 120.300 -0.145 0.000 2.330 4 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 4 Y C 0.594 176.440 175.900 -0.089 0.000 1.036 4 Y CA -0.540 57.444 58.100 -0.192 0.000 1.125 4 Y CB 1.793 39.931 38.460 -0.537 0.000 1.194 4 Y HN 0.381 nan 8.280 nan 0.000 0.469 5 T N 5.374 120.040 114.554 0.186 0.000 2.794 5 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 5 T C -0.385 174.466 174.700 0.251 0.000 0.987 5 T CA -0.687 61.518 62.100 0.175 0.000 0.993 5 T CB 0.325 69.270 68.868 0.129 0.000 0.939 5 T HN 0.363 nan 8.240 nan 0.000 0.449 6 L N 2.859 124.195 121.223 0.188 0.000 2.331 6 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 6 L C 0.214 177.182 176.870 0.162 0.000 1.022 6 L CA -0.889 54.061 54.840 0.183 0.000 0.812 6 L CB 1.778 43.928 42.059 0.151 0.000 1.257 6 L HN 0.730 nan 8.230 nan 0.000 0.435 7 S N -0.309 115.478 115.700 0.144 0.000 2.537 7 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 7 S C -1.290 173.403 174.600 0.155 0.000 1.142 7 S CA -0.884 57.404 58.200 0.146 0.000 0.870 7 S CB 2.021 65.281 63.200 0.101 0.000 1.112 7 S HN 0.799 nan 8.310 nan 0.000 0.466 8 H N -0.227 118.889 119.070 0.077 0.000 3.128 8 H HA 0.544 5.100 4.556 -0.000 0.000 0.336 8 H C 0.687 176.055 175.328 0.068 0.000 1.026 8 H CA 0.674 56.756 56.048 0.056 0.000 1.376 8 H CB 0.791 30.573 29.762 0.034 0.000 1.882 8 H HN 1.492 nan 8.280 nan 0.000 0.479 9 G N 2.289 111.138 108.800 0.083 0.000 2.591 9 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.298 9 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.298 9 G C 1.236 176.208 174.900 0.121 0.000 1.195 9 G CA 0.901 46.082 45.100 0.135 0.000 0.989 9 G HN 1.223 nan 8.290 nan 0.000 0.551 10 S N 0.037 115.833 115.700 0.160 0.000 2.575 10 S HA 0.511 4.981 4.470 -0.000 0.000 0.215 10 S C 0.982 175.662 174.600 0.133 0.000 0.966 10 S CA 0.485 58.768 58.200 0.139 0.000 0.911 10 S CB -0.004 63.307 63.200 0.185 0.000 0.780 10 S HN 0.645 nan 8.310 nan 0.000 0.514 11 L N 1.793 123.120 121.223 0.173 0.000 2.307 11 L HA 0.580 4.920 4.340 -0.000 0.000 0.282 11 L C -0.072 176.938 176.870 0.234 0.000 1.051 11 L CA -0.497 54.458 54.840 0.191 0.000 0.804 11 L CB 1.472 43.681 42.059 0.249 0.000 1.197 11 L HN 0.153 nan 8.230 nan 0.000 0.431 12 K N 3.320 123.904 120.400 0.307 0.000 2.468 12 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 12 K C -1.990 174.910 176.600 0.501 0.000 0.932 12 K CA -0.713 55.781 56.287 0.345 0.000 0.794 12 K CB 2.423 35.090 32.500 0.278 0.000 1.241 12 K HN 0.383 nan 8.250 nan 0.000 0.428 13 L N 3.060 124.491 121.223 0.347 0.000 2.410 13 L HA 0.510 4.849 4.340 -0.000 0.000 0.270 13 L C -1.737 175.225 176.870 0.154 0.000 0.983 13 L CA -0.208 54.761 54.840 0.216 0.000 0.822 13 L CB 1.962 44.025 42.059 0.006 0.000 1.285 13 L HN 0.609 nan 8.230 nan 0.000 0.409 14 D N 3.533 124.008 120.400 0.124 0.000 2.278 14 D HA 0.647 5.287 4.640 -0.000 0.000 0.245 14 D C -1.060 175.184 176.300 -0.093 0.000 1.052 14 D CA 0.074 54.120 54.000 0.077 0.000 0.834 14 D CB 2.405 43.327 40.800 0.203 0.000 1.194 14 D HN 0.260 nan 8.370 nan 0.000 0.481 15 V N 1.222 121.048 119.914 -0.146 0.000 2.709 15 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 15 V C -0.064 175.966 176.094 -0.107 0.000 1.062 15 V CA -0.781 61.366 62.300 -0.256 0.000 0.901 15 V CB 2.098 33.557 31.823 -0.607 0.000 1.003 15 V HN 0.488 nan 8.190 nan 0.000 0.425 16 S N 1.471 117.111 115.700 -0.100 0.000 2.525 16 S HA 0.322 4.792 4.470 -0.000 0.000 0.290 16 S C 0.786 175.369 174.600 -0.029 0.000 1.152 16 S CA -0.444 57.730 58.200 -0.044 0.000 1.072 16 S CB 1.293 64.463 63.200 -0.050 0.000 1.027 16 S HN 0.942 nan 8.310 nan 0.000 0.500 17 D N 2.440 122.878 120.400 0.064 0.000 2.371 17 D HA -0.059 4.581 4.640 -0.000 0.000 0.221 17 D C -0.054 176.314 176.300 0.114 0.000 0.986 17 D CA 0.567 54.642 54.000 0.125 0.000 0.899 17 D CB -0.086 40.849 40.800 0.225 0.000 0.902 17 D HN 0.389 nan 8.370 nan 0.000 0.530 18 Q N 0.588 120.412 119.800 0.041 0.000 2.389 18 Q HA 0.425 4.765 4.340 -0.000 0.000 0.244 18 Q C 1.155 177.152 176.000 -0.006 0.000 1.056 18 Q CA 0.397 56.222 55.803 0.036 0.000 0.908 18 Q CB 0.772 29.507 28.738 -0.005 0.000 1.273 18 Q HN 0.428 nan 8.270 nan 0.000 0.471 19 G N 2.119 110.960 108.800 0.069 0.000 2.162 19 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 19 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 19 G C 0.737 175.472 174.900 -0.276 0.000 0.976 19 G CA 0.431 45.555 45.100 0.041 0.000 0.655 19 G HN 1.218 nan 8.290 nan 0.000 0.533 20 G N -1.614 106.741 108.800 -0.741 0.000 2.305 20 G HA2 0.092 4.052 3.960 -0.000 0.000 0.287 20 G HA3 0.092 4.052 3.960 -0.000 0.000 0.287 20 G C 0.837 175.535 174.900 -0.337 0.000 1.036 20 G CA 1.246 45.736 45.100 -1.016 0.000 0.887 20 G HN 2.331 nan 8.290 nan 0.000 0.505 21 V N -1.861 117.960 119.914 -0.155 0.000 2.567 21 V HA 0.744 4.864 4.120 -0.000 0.000 0.289 21 V C 0.998 177.062 176.094 -0.050 0.000 1.049 21 V CA -1.547 60.750 62.300 -0.005 0.000 0.969 21 V CB 1.494 33.344 31.823 0.045 0.000 0.995 21 V HN 0.304 nan 8.190 nan 0.000 0.471 22 I N 3.694 124.256 120.570 -0.013 0.000 2.496 22 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 22 I C 1.102 177.158 176.117 -0.101 0.000 1.080 22 I CA 0.134 61.371 61.300 -0.105 0.000 1.404 22 I CB 0.862 38.797 38.000 -0.109 0.000 1.403 22 I HN 0.751 nan 8.210 nan 0.000 0.539 23 E N 4.441 124.572 120.200 -0.115 0.000 2.489 23 E HA 0.272 4.622 4.350 -0.000 0.000 0.204 23 E C 0.483 176.998 176.600 -0.142 0.000 1.006 23 E CA -0.065 56.281 56.400 -0.090 0.000 0.936 23 E CB 1.312 30.994 29.700 -0.030 0.000 1.002 23 E HN 0.858 nan 8.360 nan 0.000 0.488 24 G N 1.022 109.646 108.800 -0.294 0.000 2.596 24 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 24 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 24 G C -2.159 172.255 174.900 -0.809 0.000 1.513 24 G CA -0.688 43.857 45.100 -0.924 0.000 0.851 24 G HN -0.033 nan 8.290 nan 0.000 0.548 25 F N 1.889 121.105 119.950 -1.224 0.000 2.585 25 F HA 0.802 5.329 4.527 -0.000 0.000 0.319 25 F C -1.670 173.767 175.800 -0.605 0.000 1.165 25 F CA -2.157 55.484 58.000 -0.598 0.000 0.949 25 F CB 1.250 40.029 39.000 -0.368 0.000 1.218 25 F HN 0.521 nan 8.300 nan 0.000 0.453 26 W N 5.555 126.758 121.300 -0.161 0.000 3.032 26 W HA 0.478 5.138 4.660 -0.000 0.000 0.335 26 W C -0.606 175.711 176.519 -0.337 0.000 1.154 26 W CA -0.910 56.275 57.345 -0.266 0.000 1.204 26 W CB 2.292 31.684 29.460 -0.113 0.000 1.416 26 W HN 0.306 nan 8.180 nan 0.000 0.521 27 R N 2.928 123.342 120.500 -0.143 0.000 2.337 27 R HA 0.196 4.536 4.340 -0.000 0.000 0.319 27 R C 0.323 176.589 176.300 -0.056 0.000 0.954 27 R CA 0.144 56.146 56.100 -0.163 0.000 0.840 27 R CB 0.338 30.389 30.300 -0.414 0.000 1.164 27 R HN 0.678 nan 8.270 nan 0.000 0.472 28 D N 0.816 121.221 120.400 0.008 0.000 3.685 28 D HA -0.281 4.359 4.640 -0.000 0.000 0.152 28 D C 0.740 177.024 176.300 -0.026 0.000 0.966 28 D CA 2.585 56.585 54.000 -0.001 0.000 1.085 28 D CB -0.720 40.084 40.800 0.007 0.000 0.521 28 D HN 0.658 nan 8.370 nan 0.000 0.543 29 T N -2.129 112.407 114.554 -0.029 0.000 3.086 29 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 29 T C 0.610 175.361 174.700 0.084 0.000 1.074 29 T CA 0.411 62.487 62.100 -0.041 0.000 0.988 29 T CB -0.132 68.705 68.868 -0.051 0.000 0.988 29 T HN 0.256 nan 8.240 nan 0.000 0.530 30 T N 5.856 120.453 114.554 0.073 0.000 2.737 30 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 30 T C -2.650 172.104 174.700 0.091 0.000 0.922 30 T CA -1.127 61.008 62.100 0.059 0.000 1.079 30 T CB 1.004 69.830 68.868 -0.070 0.000 0.892 30 T HN 0.219 nan 8.240 nan 0.000 0.514 31 P HA 0.220 nan 4.420 nan 0.000 0.276 31 P C 0.368 177.567 177.300 -0.168 0.000 1.243 31 P CA -0.272 62.786 63.100 -0.071 0.000 0.768 31 P CB 0.870 32.570 31.700 0.001 0.000 0.856 32 L N 2.414 123.416 121.223 -0.369 0.000 2.249 32 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 32 L C 1.121 177.948 176.870 -0.071 0.000 1.090 32 L CA 0.725 55.379 54.840 -0.310 0.000 0.802 32 L CB -0.226 41.392 42.059 -0.735 0.000 0.947 32 L HN 0.290 nan 8.230 nan 0.000 0.453 33 L N -0.699 120.411 121.223 -0.187 0.000 2.303 33 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 33 L C 0.311 177.058 176.870 -0.204 0.000 1.011 33 L CA -0.869 53.845 54.840 -0.211 0.000 0.818 33 L CB 1.809 43.716 42.059 -0.254 0.000 1.326 33 L HN -0.013 nan 8.230 nan 0.000 0.435 34 R N 1.761 122.177 120.500 -0.140 0.000 2.538 34 R HA 0.092 4.432 4.340 -0.000 0.000 0.282 34 R C -2.368 173.827 176.300 -0.175 0.000 1.009 34 R CA -0.993 55.050 56.100 -0.096 0.000 1.063 34 R CB 0.434 30.681 30.300 -0.089 0.000 0.945 34 R HN 0.198 nan 8.270 nan 0.000 0.414 35 P HA 0.064 nan 4.420 nan 0.000 0.271 35 P C -0.561 176.688 177.300 -0.085 0.000 1.220 35 P CA 0.041 63.090 63.100 -0.085 0.000 0.768 35 P CB 1.183 32.958 31.700 0.124 0.000 0.848 36 G N 2.509 111.250 108.800 -0.097 0.000 2.503 36 G HA2 0.061 4.021 3.960 -0.000 0.000 0.257 36 G HA3 0.061 4.021 3.960 -0.000 0.000 0.257 36 G C 0.585 175.456 174.900 -0.048 0.000 1.214 36 G CA -0.518 44.519 45.100 -0.106 0.000 0.839 36 G HN 0.387 nan 8.290 nan 0.000 0.559 37 K N 0.074 120.430 120.400 -0.074 0.000 2.432 37 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 37 K C 0.512 177.094 176.600 -0.030 0.000 1.038 37 K CA 0.270 56.531 56.287 -0.044 0.000 0.986 37 K CB 0.039 32.503 32.500 -0.059 0.000 0.782 37 K HN 0.589 nan 8.250 nan 0.000 0.485 38 K N 0.558 120.936 120.400 -0.036 0.000 3.096 38 K HA -0.152 4.168 4.320 -0.000 0.000 0.266 38 K C 0.596 177.174 176.600 -0.036 0.000 1.043 38 K CA 0.658 56.927 56.287 -0.030 0.000 0.758 38 K CB -1.914 30.579 32.500 -0.012 0.000 1.260 38 K HN 0.350 nan 8.250 nan 0.000 0.481 39 S N -1.529 114.143 115.700 -0.047 0.000 2.535 39 S HA 0.240 4.710 4.470 -0.000 0.000 0.214 39 S C 1.442 176.012 174.600 -0.049 0.000 0.980 39 S CA 0.554 58.726 58.200 -0.046 0.000 0.907 39 S CB 0.912 64.080 63.200 -0.053 0.000 0.790 39 S HN 0.891 nan 8.310 nan 0.000 0.510 40 G N 0.467 109.235 108.800 -0.054 0.000 2.179 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 40 G C -0.030 174.820 174.900 -0.083 0.000 0.977 40 G CA 0.089 45.154 45.100 -0.059 0.000 0.641 40 G HN 0.755 nan 8.290 nan 0.000 0.533 41 V N 0.832 120.693 119.914 -0.089 0.000 2.370 41 V HA 0.677 4.797 4.120 -0.000 0.000 0.283 41 V C 1.458 177.485 176.094 -0.113 0.000 1.023 41 V CA 0.232 62.464 62.300 -0.113 0.000 0.857 41 V CB 1.147 32.914 31.823 -0.092 0.000 0.985 41 V HN 0.733 nan 8.190 nan 0.000 0.443 42 A N 3.784 126.511 122.820 -0.155 0.000 1.972 42 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 42 A C 2.106 179.706 177.584 0.026 0.000 1.169 42 A CA 2.159 54.140 52.037 -0.093 0.000 0.635 42 A CB -0.530 18.317 19.000 -0.255 0.000 0.810 42 A HN 0.948 nan 8.150 nan 0.000 0.446 43 T N -3.030 111.526 114.554 0.004 0.000 3.163 43 T HA -0.000 4.350 4.350 -0.000 0.000 0.260 43 T C 0.556 175.140 174.700 -0.194 0.000 1.156 43 T CA 1.105 63.253 62.100 0.079 0.000 1.072 43 T CB -0.137 68.793 68.868 0.102 0.000 0.937 43 T HN 0.338 nan 8.240 nan 0.000 0.528 44 D N 1.070 121.352 120.400 -0.196 0.000 2.349 44 D HA 0.428 5.068 4.640 -0.000 0.000 0.214 44 D C 1.131 177.256 176.300 -0.293 0.000 1.063 44 D CA 0.034 53.882 54.000 -0.252 0.000 0.847 44 D CB 0.374 41.084 40.800 -0.149 0.000 0.933 44 D HN 0.610 nan 8.370 nan 0.000 0.513 45 A N -0.052 122.612 122.820 -0.260 0.000 2.301 45 A HA 0.441 4.761 4.320 -0.000 0.000 0.287 45 A C 1.452 178.873 177.584 -0.272 0.000 1.274 45 A CA -0.204 51.728 52.037 -0.175 0.000 0.865 45 A CB 0.601 19.589 19.000 -0.019 0.000 1.324 45 A HN -0.003 nan 8.150 nan 0.000 0.508 46 S N -2.021 113.593 115.700 -0.143 0.000 2.470 46 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 46 S C 0.278 174.894 174.600 0.026 0.000 1.024 46 S CA 0.730 58.854 58.200 -0.127 0.000 0.931 46 S CB -0.386 62.698 63.200 -0.192 0.000 0.791 46 S HN 0.967 nan 8.310 nan 0.000 0.513 47 C N 1.556 120.910 119.300 0.089 0.000 3.247 47 C HA 0.645 5.105 4.460 -0.000 0.000 0.375 47 C C -2.151 172.961 174.990 0.204 0.000 1.102 47 C CA -1.408 57.661 59.018 0.085 0.000 1.227 47 C CB 0.153 27.873 27.740 -0.033 0.000 1.586 47 C HN 0.436 nan 8.230 nan 0.000 0.544 48 F N 3.749 123.783 119.950 0.141 0.000 2.599 48 F HA 0.961 5.488 4.527 -0.000 0.000 0.311 48 F C -2.838 172.984 175.800 0.038 0.000 1.076 48 F CA -2.659 55.396 58.000 0.091 0.000 0.937 48 F CB 1.039 40.108 39.000 0.116 0.000 1.282 48 F HN 0.402 nan 8.300 nan 0.000 0.460 49 P HA 0.396 nan 4.420 nan 0.000 0.281 49 P C -1.273 175.977 177.300 -0.084 0.000 1.249 49 P CA -0.369 62.662 63.100 -0.114 0.000 0.810 49 P CB 2.155 33.815 31.700 -0.066 0.000 1.008 50 L N 2.321 123.346 121.223 -0.330 0.000 2.316 50 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 50 L C -0.062 176.652 176.870 -0.261 0.000 1.006 50 L CA -0.809 53.859 54.840 -0.285 0.000 0.836 50 L CB 1.778 43.651 42.059 -0.310 0.000 1.221 50 L HN 0.153 nan 8.230 nan 0.000 0.418 51 V N 5.735 125.519 119.914 -0.217 0.000 2.882 51 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 51 V C -2.239 173.615 176.094 -0.399 0.000 1.273 51 V CA -0.833 61.309 62.300 -0.264 0.000 0.949 51 V CB 3.306 35.050 31.823 -0.132 0.000 1.071 51 V HN 0.547 nan 8.190 nan 0.000 0.432 52 P HA 0.251 nan 4.420 nan 0.000 0.261 52 P C -0.468 176.572 177.300 -0.434 0.000 1.352 52 P CA 0.278 62.970 63.100 -0.679 0.000 0.891 52 P CB -0.470 30.552 31.700 -1.130 0.000 1.383 53 F N -2.805 116.938 119.950 -0.344 0.000 2.807 53 F HA 0.752 5.279 4.527 -0.000 0.000 0.316 53 F C -1.873 173.941 175.800 0.023 0.000 1.162 53 F CA -1.950 55.960 58.000 -0.150 0.000 0.910 53 F CB 0.255 39.093 39.000 -0.269 0.000 1.314 53 F HN -0.146 nan 8.300 nan 0.000 0.454 54 A N 1.914 125.058 122.820 0.539 0.000 2.306 54 A HA 0.743 5.063 4.320 -0.000 0.000 0.330 54 A C 0.266 178.024 177.584 0.291 0.000 1.146 54 A CA -0.046 52.137 52.037 0.243 0.000 0.827 54 A CB 0.613 19.625 19.000 0.021 0.000 1.178 54 A HN 1.203 nan 8.150 nan 0.000 0.490 55 N N -0.741 118.053 118.700 0.156 0.000 1.476 55 N HA -0.169 4.571 4.740 -0.000 0.000 0.130 55 N C -0.345 175.129 175.510 -0.060 0.000 0.863 55 N CA 1.307 54.259 53.050 -0.162 0.000 0.896 55 N CB -0.476 37.897 38.487 -0.190 0.000 1.018 55 N HN 0.847 nan 8.380 nan 0.000 0.624 56 R N -0.071 120.404 120.500 -0.043 0.000 2.778 56 R HA 0.672 5.012 4.340 -0.000 0.000 0.277 56 R C -0.879 175.412 176.300 -0.014 0.000 0.977 56 R CA -0.810 55.306 56.100 0.028 0.000 0.950 56 R CB 1.833 32.071 30.300 -0.102 0.000 1.165 56 R HN 0.245 nan 8.270 nan 0.000 0.474 57 V N 2.055 121.978 119.914 0.016 0.000 2.313 57 V HA 0.165 4.285 4.120 -0.000 0.000 0.278 57 V C -0.189 175.970 176.094 0.108 0.000 1.017 57 V CA -0.694 61.518 62.300 -0.147 0.000 0.823 57 V CB 1.387 32.971 31.823 -0.397 0.000 1.010 57 V HN 0.797 nan 8.190 nan 0.000 0.443 58 S N 3.712 119.481 115.700 0.116 0.000 2.575 58 S HA 0.348 4.818 4.470 -0.000 0.000 0.295 58 S C 1.402 176.239 174.600 0.395 0.000 1.267 58 S CA 0.815 59.142 58.200 0.211 0.000 1.074 58 S CB 0.451 63.761 63.200 0.182 0.000 0.829 58 S HN 1.552 nan 8.310 nan 0.000 0.497 59 G N 3.265 112.357 108.800 0.486 0.000 2.199 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 59 G C 0.214 175.223 174.900 0.182 0.000 0.982 59 G CA -0.058 45.200 45.100 0.264 0.000 0.632 59 G HN 0.745 nan 8.290 nan 0.000 0.529 60 N N -0.910 117.941 118.700 0.252 0.000 2.735 60 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 60 N C 0.378 175.972 175.510 0.140 0.000 1.083 60 N CA 2.189 55.343 53.050 0.174 0.000 0.703 60 N CB -0.737 37.792 38.487 0.070 0.000 1.005 60 N HN 1.382 nan 8.380 nan 0.000 0.550 61 R N -0.948 119.675 120.500 0.204 0.000 2.692 61 R HA 0.818 5.158 4.340 -0.000 0.000 0.269 61 R C -0.783 175.739 176.300 0.370 0.000 1.030 61 R CA -1.007 55.194 56.100 0.168 0.000 0.882 61 R CB 0.601 30.950 30.300 0.081 0.000 1.250 61 R HN 0.018 nan 8.270 nan 0.000 0.465 62 F N -2.134 117.919 119.950 0.172 0.000 2.741 62 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 62 F C -1.736 174.227 175.800 0.272 0.000 1.149 62 F CA -1.404 56.743 58.000 0.245 0.000 0.930 62 F CB 1.155 40.262 39.000 0.178 0.000 1.312 62 F HN 0.288 nan 8.300 nan 0.000 0.450 63 V N 2.444 122.631 119.914 0.453 0.000 2.513 63 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 63 V C -1.354 175.095 176.094 0.593 0.000 1.035 63 V CA -0.559 61.940 62.300 0.331 0.000 0.889 63 V CB 1.835 33.765 31.823 0.179 0.000 0.988 63 V HN 0.859 nan 8.190 nan 0.000 0.440 64 W N 4.823 126.324 121.300 0.336 0.000 3.042 64 W HA 0.346 5.006 4.660 -0.000 0.000 0.337 64 W C -0.211 176.433 176.519 0.208 0.000 1.086 64 W CA -0.705 56.825 57.345 0.308 0.000 1.236 64 W CB 1.797 31.491 29.460 0.389 0.000 1.381 64 W HN 0.813 nan 8.180 nan 0.000 0.472 65 Q N 3.719 123.198 119.800 -0.535 0.000 2.416 65 Q HA -0.228 4.112 4.340 -0.000 0.000 0.319 65 Q C 1.070 177.002 176.000 -0.114 0.000 1.318 65 Q CA 1.543 57.131 55.803 -0.359 0.000 0.915 65 Q CB -1.510 27.033 28.738 -0.325 0.000 1.184 65 Q HN 1.036 nan 8.270 nan 0.000 0.444 66 G N -0.208 108.545 108.800 -0.079 0.000 2.159 66 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 66 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 66 G C -0.012 174.850 174.900 -0.063 0.000 0.977 66 G CA 0.387 45.453 45.100 -0.056 0.000 0.652 66 G HN 0.451 nan 8.290 nan 0.000 0.531 67 R N 0.307 120.773 120.500 -0.057 0.000 2.562 67 R HA 0.585 4.925 4.340 -0.000 0.000 0.298 67 R C -0.551 175.561 176.300 -0.313 0.000 0.961 67 R CA -0.729 55.241 56.100 -0.216 0.000 0.881 67 R CB 0.976 31.099 30.300 -0.294 0.000 1.159 67 R HN 0.151 nan 8.270 nan 0.000 0.450 68 E N 3.119 123.094 120.200 -0.375 0.000 2.229 68 E HA 0.165 4.515 4.350 -0.000 0.000 0.283 68 E C -1.685 174.561 176.600 -0.590 0.000 1.030 68 E CA -0.164 56.033 56.400 -0.338 0.000 0.836 68 E CB 0.555 30.137 29.700 -0.196 0.000 1.068 68 E HN 0.408 nan 8.360 nan 0.000 0.401 69 Y N 2.490 122.523 120.300 -0.445 0.000 2.429 69 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 69 Y C -0.015 175.627 175.900 -0.431 0.000 1.004 69 Y CA -0.697 57.079 58.100 -0.540 0.000 1.075 69 Y CB 1.905 39.748 38.460 -1.030 0.000 1.214 69 Y HN 0.425 nan 8.280 nan 0.000 0.455 70 Q N 3.292 123.041 119.800 -0.085 0.000 2.356 70 Q HA 0.632 4.972 4.340 -0.000 0.000 0.270 70 Q C -1.457 174.542 176.000 -0.001 0.000 1.058 70 Q CA -0.922 54.858 55.803 -0.038 0.000 0.802 70 Q CB 2.949 31.668 28.738 -0.032 0.000 1.303 70 Q HN 0.588 nan 8.270 nan 0.000 0.444 71 L N 1.559 122.788 121.223 0.011 0.000 2.331 71 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 71 L C -0.134 176.760 176.870 0.039 0.000 1.022 71 L CA -0.693 54.128 54.840 -0.032 0.000 0.812 71 L CB 1.518 43.506 42.059 -0.118 0.000 1.257 71 L HN 0.438 nan 8.230 nan 0.000 0.435 72 Q N 2.691 122.541 119.800 0.084 0.000 2.266 72 Q HA 0.419 4.759 4.340 -0.000 0.000 0.261 72 Q C -2.325 173.794 176.000 0.199 0.000 0.985 72 Q CA -1.986 53.885 55.803 0.113 0.000 0.873 72 Q CB 1.859 30.654 28.738 0.094 0.000 1.306 72 Q HN 0.317 nan 8.270 nan 0.000 0.447 73 P HA -0.063 nan 4.420 nan 0.000 0.266 73 P C -0.514 176.822 177.300 0.060 0.000 1.195 73 P CA 0.239 63.393 63.100 0.089 0.000 0.768 73 P CB 0.600 32.304 31.700 0.007 0.000 0.838 74 N N 1.251 119.937 118.700 -0.024 0.000 2.250 74 N HA 0.043 4.783 4.740 -0.000 0.000 0.190 74 N C 0.126 175.494 175.510 -0.237 0.000 1.116 74 N CA 0.065 53.051 53.050 -0.106 0.000 0.881 74 N CB -0.118 38.261 38.487 -0.179 0.000 1.006 74 N HN 0.272 nan 8.380 nan 0.000 0.491 75 V N -3.212 116.506 119.914 -0.326 0.000 2.823 75 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 75 V C 1.084 176.940 176.094 -0.397 0.000 1.072 75 V CA -0.536 61.471 62.300 -0.488 0.000 0.937 75 V CB 1.861 33.123 31.823 -0.934 0.000 1.013 75 V HN -0.011 nan 8.190 nan 0.000 0.430 76 E N 3.827 123.890 120.200 -0.228 0.000 2.204 76 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 76 E C 1.181 177.821 176.600 0.066 0.000 0.990 76 E CA 2.074 58.454 56.400 -0.035 0.000 0.821 76 E CB -0.073 29.666 29.700 0.065 0.000 0.750 76 E HN 1.005 nan 8.360 nan 0.000 0.477 77 W N -0.662 120.701 121.300 0.105 0.000 3.316 77 W HA 0.443 5.103 4.660 -0.000 0.000 0.327 77 W C 0.106 176.823 176.519 0.330 0.000 1.232 77 W CA -0.323 57.131 57.345 0.181 0.000 1.805 77 W CB 0.049 29.597 29.460 0.148 0.000 1.090 77 W HN 0.031 nan 8.180 nan 0.000 0.654 78 D N 0.462 120.933 120.400 0.118 0.000 2.936 78 D HA 0.380 5.020 4.640 -0.000 0.000 0.238 78 D C 0.789 177.147 176.300 0.098 0.000 1.248 78 D CA -0.192 53.952 54.000 0.239 0.000 0.903 78 D CB 2.370 43.179 40.800 0.016 0.000 1.544 78 D HN -0.103 nan 8.370 nan 0.000 0.543 79 A N 3.296 126.196 122.820 0.134 0.000 2.070 79 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 79 A C 0.570 178.094 177.584 -0.100 0.000 1.159 79 A CA 1.106 53.141 52.037 -0.004 0.000 0.656 79 A CB -0.413 18.553 19.000 -0.056 0.000 0.800 79 A HN 0.631 nan 8.150 nan 0.000 0.453 80 H N -2.620 116.505 119.070 0.091 0.000 2.473 80 H HA 0.417 4.972 4.556 -0.000 0.000 0.327 80 H C -0.434 174.947 175.328 0.088 0.000 1.105 80 H CA -0.412 55.700 56.048 0.107 0.000 1.280 80 H CB 0.427 30.260 29.762 0.118 0.000 1.450 80 H HN 0.361 nan 8.280 nan 0.000 0.492 81 Y N 3.097 123.460 120.300 0.104 0.000 2.810 81 Y HA 0.132 4.682 4.550 -0.000 0.000 0.332 81 Y C -0.943 174.987 175.900 0.050 0.000 1.243 81 Y CA 0.048 58.191 58.100 0.072 0.000 1.537 81 Y CB 0.089 38.619 38.460 0.117 0.000 1.265 81 Y HN 0.499 nan 8.280 nan 0.000 0.572 82 L N 6.900 127.870 121.223 -0.421 0.000 2.410 82 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 82 L C -0.648 175.887 176.870 -0.558 0.000 0.983 82 L CA -0.680 53.902 54.840 -0.431 0.000 0.822 82 L CB 1.143 42.968 42.059 -0.391 0.000 1.285 82 L HN 0.872 nan 8.230 nan 0.000 0.409 83 H N 2.918 121.674 119.070 -0.523 0.000 2.958 83 H HA -0.136 4.420 4.556 -0.000 0.000 0.274 83 H C 0.831 175.744 175.328 -0.692 0.000 1.184 83 H CA 1.264 56.874 56.048 -0.730 0.000 1.143 83 H CB -1.573 27.410 29.762 -1.300 0.000 1.297 83 H HN 1.334 nan 8.280 nan 0.000 0.356 84 G N -0.166 108.271 108.800 -0.605 0.000 2.593 84 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 84 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 84 G C 0.548 175.395 174.900 -0.090 0.000 1.312 84 G CA 0.371 45.202 45.100 -0.448 0.000 0.896 84 G HN 0.343 nan 8.290 nan 0.000 0.574 85 D N 0.327 120.741 120.400 0.023 0.000 2.454 85 D HA 0.129 4.769 4.640 -0.000 0.000 0.219 85 D C 2.352 178.688 176.300 0.059 0.000 1.081 85 D CA 1.036 55.068 54.000 0.053 0.000 0.867 85 D CB -0.261 40.460 40.800 -0.133 0.000 1.054 85 D HN 0.750 nan 8.370 nan 0.000 0.500 86 G N 2.031 110.925 108.800 0.157 0.000 2.469 86 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.219 86 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.219 86 G C 1.415 176.499 174.900 0.307 0.000 1.150 86 G CA 0.938 46.121 45.100 0.138 0.000 0.763 86 G HN 0.353 nan 8.290 nan 0.000 0.561 87 W N 0.815 122.109 121.300 -0.011 0.000 2.468 87 W HA 0.188 4.848 4.660 -0.000 0.000 0.262 87 W C 1.141 177.560 176.519 -0.168 0.000 1.241 87 W CA 0.340 57.620 57.345 -0.108 0.000 1.232 87 W CB -0.982 28.272 29.460 -0.343 0.000 1.124 87 W HN 0.245 nan 8.180 nan 0.000 0.597 88 L N 0.450 121.394 121.223 -0.464 0.000 2.693 88 L HA 0.426 4.766 4.340 -0.000 0.000 0.235 88 L C 1.378 178.095 176.870 -0.256 0.000 1.127 88 L CA 0.161 54.687 54.840 -0.523 0.000 0.914 88 L CB -0.387 41.286 42.059 -0.643 0.000 1.193 88 L HN -0.097 nan 8.230 nan 0.000 0.502 89 G N 0.002 108.651 108.800 -0.251 0.000 2.488 89 G HA2 0.338 4.298 3.960 -0.000 0.000 0.318 89 G HA3 0.338 4.298 3.960 -0.000 0.000 0.318 89 G C -1.006 173.900 174.900 0.009 0.000 1.188 89 G CA -0.291 44.652 45.100 -0.262 0.000 0.944 89 G HN 0.045 nan 8.290 nan 0.000 0.495 90 E N -0.176 120.096 120.200 0.121 0.000 2.200 90 E HA 0.291 4.641 4.350 -0.000 0.000 0.283 90 E C -0.947 175.860 176.600 0.345 0.000 1.015 90 E CA -0.712 55.831 56.400 0.239 0.000 0.819 90 E CB 0.773 30.566 29.700 0.153 0.000 1.081 90 E HN 0.383 nan 8.360 nan 0.000 0.397 91 W N 1.460 122.835 121.300 0.125 0.000 2.436 91 W HA 0.295 4.955 4.660 -0.000 0.000 0.347 91 W C 0.056 176.659 176.519 0.140 0.000 1.136 91 W CA -0.483 56.969 57.345 0.180 0.000 1.286 91 W CB 1.351 30.904 29.460 0.154 0.000 1.253 91 W HN 0.295 nan 8.180 nan 0.000 0.617 92 Q N 1.519 121.529 119.800 0.350 0.000 2.312 92 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 92 Q C -0.572 175.547 176.000 0.199 0.000 0.995 92 Q CA -1.039 54.898 55.803 0.223 0.000 0.853 92 Q CB 1.371 30.194 28.738 0.141 0.000 1.300 92 Q HN 0.705 nan 8.270 nan 0.000 0.448 93 C N 4.775 124.155 119.300 0.134 0.000 2.482 93 C HA 0.601 5.061 4.460 -0.000 0.000 0.378 93 C C 1.495 176.511 174.990 0.043 0.000 1.284 93 C CA 0.349 59.369 59.018 0.003 0.000 1.826 93 C CB -0.824 26.800 27.740 -0.194 0.000 2.473 93 C HN 0.963 nan 8.230 nan 0.000 0.562 94 V N 3.251 123.193 119.914 0.047 0.000 3.477 94 V HA 0.438 4.558 4.120 -0.000 0.000 0.297 94 V C 0.388 176.513 176.094 0.052 0.000 1.433 94 V CA 0.399 62.734 62.300 0.058 0.000 1.052 94 V CB -0.507 31.359 31.823 0.071 0.000 0.895 94 V HN 0.870 nan 8.190 nan 0.000 0.438 95 S N -0.219 115.505 115.700 0.041 0.000 2.560 95 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 95 S C -1.531 173.122 174.600 0.087 0.000 1.141 95 S CA -0.417 57.821 58.200 0.064 0.000 0.902 95 S CB 1.303 64.542 63.200 0.066 0.000 1.104 95 S HN 0.774 nan 8.310 nan 0.000 0.454 96 H N 1.639 120.699 119.070 -0.017 0.000 3.026 96 H HA 0.614 5.170 4.556 -0.000 0.000 0.352 96 H C -0.895 174.454 175.328 0.035 0.000 1.090 96 H CA -0.189 55.847 56.048 -0.020 0.000 1.268 96 H CB 1.639 31.367 29.762 -0.057 0.000 1.816 96 H HN 0.788 nan 8.280 nan 0.000 0.518 97 S N 2.848 118.539 115.700 -0.015 0.000 2.806 97 S HA 0.177 4.647 4.470 -0.000 0.000 0.306 97 S C 0.161 174.673 174.600 -0.146 0.000 1.167 97 S CA -0.693 57.441 58.200 -0.111 0.000 0.847 97 S CB 1.653 64.864 63.200 0.019 0.000 1.216 97 S HN 0.635 nan 8.310 nan 0.000 0.532 98 D N 1.181 121.537 120.400 -0.074 0.000 2.221 98 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 98 D C 0.725 177.073 176.300 0.080 0.000 0.982 98 D CA 1.868 55.856 54.000 -0.021 0.000 0.857 98 D CB -0.237 40.557 40.800 -0.010 0.000 0.934 98 D HN 0.794 nan 8.370 nan 0.000 0.475 99 D N -1.444 119.035 120.400 0.132 0.000 2.513 99 D HA 0.061 4.701 4.640 -0.000 0.000 0.222 99 D C -0.260 176.191 176.300 0.253 0.000 1.210 99 D CA -0.329 53.788 54.000 0.195 0.000 0.825 99 D CB 0.066 41.016 40.800 0.249 0.000 1.037 99 D HN 0.018 nan 8.370 nan 0.000 0.506 100 S N -0.739 115.109 115.700 0.248 0.000 2.570 100 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 100 S C -1.472 173.283 174.600 0.260 0.000 1.149 100 S CA -0.976 57.386 58.200 0.271 0.000 0.837 100 S CB 2.238 65.578 63.200 0.234 0.000 1.124 100 S HN 0.209 nan 8.310 nan 0.000 0.465 101 L N 0.620 121.981 121.223 0.230 0.000 2.545 101 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 101 L C -1.707 175.285 176.870 0.204 0.000 0.942 101 L CA -0.192 54.726 54.840 0.130 0.000 0.855 101 L CB 1.810 43.827 42.059 -0.069 0.000 1.374 101 L HN 1.213 nan 8.230 nan 0.000 0.411 102 C N 5.491 124.859 119.300 0.112 0.000 2.364 102 C HA 0.754 5.214 4.460 -0.000 0.000 0.324 102 C C -0.722 174.351 174.990 0.139 0.000 1.234 102 C CA -0.717 58.393 59.018 0.153 0.000 1.417 102 C CB 0.171 27.979 27.740 0.113 0.000 2.101 102 C HN 0.784 nan 8.230 nan 0.000 0.466 103 L N 5.926 127.299 121.223 0.251 0.000 2.331 103 L HA 0.836 5.176 4.340 -0.000 0.000 0.275 103 L C -0.445 176.751 176.870 0.544 0.000 1.022 103 L CA -0.656 54.400 54.840 0.360 0.000 0.812 103 L CB 1.747 44.029 42.059 0.372 0.000 1.257 103 L HN 0.310 nan 8.230 nan 0.000 0.435 104 V N 1.481 121.689 119.914 0.489 0.000 2.735 104 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 104 V C -1.491 174.657 176.094 0.091 0.000 1.061 104 V CA -0.740 61.738 62.300 0.296 0.000 0.913 104 V CB 2.276 34.182 31.823 0.140 0.000 1.005 104 V HN 0.544 nan 8.190 nan 0.000 0.428 105 Y N 2.421 122.441 120.300 -0.466 0.000 2.421 105 Y HA 0.612 5.162 4.550 -0.000 0.000 0.339 105 Y C -0.432 175.218 175.900 -0.416 0.000 0.996 105 Y CA -0.711 56.952 58.100 -0.728 0.000 1.046 105 Y CB 1.973 39.390 38.460 -1.739 0.000 1.226 105 Y HN 0.715 nan 8.280 nan 0.000 0.445 106 E N 4.168 123.782 120.200 -0.976 0.000 2.199 106 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 106 E C -1.759 174.145 176.600 -1.160 0.000 0.899 106 E CA -0.968 54.936 56.400 -0.826 0.000 0.772 106 E CB 2.024 31.453 29.700 -0.452 0.000 1.155 106 E HN 0.636 nan 8.360 nan 0.000 0.408 107 H N 0.593 118.978 119.070 -1.142 0.000 2.529 107 H HA 0.351 4.907 4.556 -0.000 0.000 0.348 107 H C -0.597 174.312 175.328 -0.699 0.000 1.079 107 H CA -0.592 54.889 56.048 -0.944 0.000 1.198 107 H CB 0.816 29.933 29.762 -1.075 0.000 1.521 107 H HN 0.277 nan 8.280 nan 0.000 0.514 108 R N 1.897 121.806 120.500 -0.985 0.000 2.661 108 R HA 0.441 4.781 4.340 -0.000 0.000 0.429 108 R C -1.089 174.627 176.300 -0.973 0.000 1.044 108 R CA -0.076 55.359 56.100 -1.109 0.000 1.065 108 R CB -1.529 28.376 30.300 -0.659 0.000 1.377 108 R HN 0.672 nan 8.270 nan 0.000 0.600 109 S N -1.623 113.621 115.700 -0.760 0.000 2.685 109 S HA 0.924 5.394 4.470 -0.000 0.000 0.282 109 S C 0.727 175.462 174.600 0.225 0.000 1.159 109 S CA -0.297 57.791 58.200 -0.187 0.000 0.833 109 S CB 1.451 64.531 63.200 -0.200 0.000 1.151 109 S HN 1.796 nan 8.310 nan 0.000 0.485 110 G N 0.028 108.984 108.800 0.261 0.000 2.562 110 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.250 110 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.250 110 G C 0.542 175.618 174.900 0.294 0.000 1.269 110 G CA 0.046 45.323 45.100 0.295 0.000 0.919 110 G HN 1.537 nan 8.290 nan 0.000 0.574 111 V N -0.277 119.795 119.914 0.263 0.000 2.446 111 V HA 0.165 4.285 4.120 -0.000 0.000 0.244 111 V C 1.063 177.208 176.094 0.085 0.000 1.039 111 V CA 1.964 64.346 62.300 0.137 0.000 1.045 111 V CB -0.505 31.383 31.823 0.109 0.000 0.681 111 V HN 0.448 nan 8.190 nan 0.000 0.459 112 Y N -0.126 120.302 120.300 0.213 0.000 2.341 112 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 112 Y C 0.249 176.520 175.900 0.619 0.000 1.014 112 Y CA -0.854 57.419 58.100 0.288 0.000 1.111 112 Y CB 0.637 39.214 38.460 0.195 0.000 1.194 112 Y HN 0.216 nan 8.280 nan 0.000 0.462 113 H N 3.995 123.327 119.070 0.437 0.000 2.466 113 H HA 0.487 5.043 4.556 -0.000 0.000 0.338 113 H C -1.296 174.242 175.328 0.349 0.000 1.091 113 H CA -0.939 55.259 56.048 0.249 0.000 1.207 113 H CB 1.603 31.424 29.762 0.099 0.000 1.466 113 H HN 0.730 nan 8.280 nan 0.000 0.493 114 Y N -0.166 120.297 120.300 0.271 0.000 2.677 114 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 114 Y C -1.549 174.368 175.900 0.028 0.000 1.196 114 Y CA -1.424 56.787 58.100 0.186 0.000 1.059 114 Y CB 1.285 39.936 38.460 0.319 0.000 1.315 114 Y HN 0.458 nan 8.280 nan 0.000 0.455 115 R N 1.852 122.448 120.500 0.160 0.000 2.562 115 R HA 0.816 5.156 4.340 -0.000 0.000 0.298 115 R C -2.159 174.247 176.300 0.177 0.000 0.961 115 R CA -0.972 55.157 56.100 0.049 0.000 0.881 115 R CB 2.083 32.382 30.300 -0.002 0.000 1.159 115 R HN 0.864 nan 8.270 nan 0.000 0.450 116 V N 3.984 123.981 119.914 0.138 0.000 2.638 116 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 116 V C -1.025 175.176 176.094 0.178 0.000 1.052 116 V CA -0.353 62.049 62.300 0.171 0.000 0.885 116 V CB 2.230 34.197 31.823 0.239 0.000 0.999 116 V HN 0.989 nan 8.190 nan 0.000 0.424 117 S N 5.265 121.095 115.700 0.217 0.000 2.509 117 S HA 0.690 5.160 4.470 -0.000 0.000 0.297 117 S C -0.716 174.074 174.600 0.318 0.000 1.118 117 S CA -0.651 57.718 58.200 0.282 0.000 1.074 117 S CB 1.767 65.067 63.200 0.165 0.000 1.038 117 S HN 0.912 nan 8.310 nan 0.000 0.498 118 Q N 1.183 121.196 119.800 0.355 0.000 2.309 118 Q HA 0.622 4.962 4.340 -0.000 0.000 0.270 118 Q C -1.397 174.577 176.000 -0.043 0.000 1.023 118 Q CA -0.710 55.150 55.803 0.094 0.000 0.758 118 Q CB 1.633 30.349 28.738 -0.036 0.000 1.247 118 Q HN 0.991 nan 8.270 nan 0.000 0.455 119 A N 4.048 126.774 122.820 -0.157 0.000 2.318 119 A HA 0.773 5.093 4.320 -0.000 0.000 0.324 119 A C -1.451 175.984 177.584 -0.248 0.000 1.170 119 A CA -0.386 51.606 52.037 -0.075 0.000 0.810 119 A CB 0.457 19.460 19.000 0.006 0.000 1.198 119 A HN 0.654 nan 8.150 nan 0.000 0.484 120 F N 1.317 121.288 119.950 0.036 0.000 2.520 120 F HA 0.519 5.046 4.527 -0.000 0.000 0.322 120 F C 0.295 176.155 175.800 0.099 0.000 1.103 120 F CA -0.185 57.825 58.000 0.016 0.000 0.926 120 F CB 1.975 40.953 39.000 -0.036 0.000 1.154 120 F HN 0.705 nan 8.300 nan 0.000 0.453 121 H N 3.907 123.049 119.070 0.120 0.000 2.856 121 H HA 0.572 5.128 4.556 -0.000 0.000 0.355 121 H C -1.869 173.485 175.328 0.043 0.000 1.079 121 H CA -0.748 55.346 56.048 0.076 0.000 1.240 121 H CB 1.825 31.609 29.762 0.036 0.000 1.701 121 H HN 0.609 nan 8.280 nan 0.000 0.527 122 L N 4.610 125.656 121.223 -0.294 0.000 2.333 122 L HA 0.299 4.638 4.340 -0.000 0.000 0.280 122 L C 0.660 177.236 176.870 -0.490 0.000 1.004 122 L CA -0.520 54.166 54.840 -0.258 0.000 0.820 122 L CB 2.040 44.096 42.059 -0.004 0.000 1.247 122 L HN 0.722 nan 8.230 nan 0.000 0.416 123 T N -0.864 113.419 114.554 -0.451 0.000 2.864 123 T HA 0.487 4.837 4.350 -0.000 0.000 0.276 123 T C 1.087 175.506 174.700 -0.469 0.000 1.006 123 T CA 0.049 61.761 62.100 -0.648 0.000 0.970 123 T CB 1.458 70.095 68.868 -0.386 0.000 1.420 123 T HN 0.505 nan 8.240 nan 0.000 0.601 124 A N 0.410 122.989 122.820 -0.402 0.000 2.067 124 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 124 A C 1.613 179.276 177.584 0.131 0.000 1.158 124 A CA 1.679 53.735 52.037 0.033 0.000 0.661 124 A CB -0.828 18.234 19.000 0.104 0.000 0.801 124 A HN 0.934 nan 8.150 nan 0.000 0.452 125 D N -3.320 117.134 120.400 0.089 0.000 2.525 125 D HA 0.117 4.757 4.640 -0.000 0.000 0.231 125 D C -0.186 176.213 176.300 0.165 0.000 1.216 125 D CA 0.393 54.521 54.000 0.214 0.000 0.813 125 D CB -0.197 40.756 40.800 0.255 0.000 1.108 125 D HN 0.046 nan 8.370 nan 0.000 0.524 126 T N 1.011 115.616 114.554 0.086 0.000 2.916 126 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 126 T C -1.234 173.481 174.700 0.025 0.000 1.031 126 T CA -0.675 61.468 62.100 0.071 0.000 0.993 126 T CB 2.248 71.126 68.868 0.018 0.000 1.045 126 T HN 0.081 nan 8.240 nan 0.000 0.454 127 L N 2.734 123.968 121.223 0.018 0.000 2.295 127 L HA 0.766 5.106 4.340 -0.000 0.000 0.285 127 L C -0.083 176.707 176.870 -0.133 0.000 1.035 127 L CA 0.206 54.961 54.840 -0.141 0.000 0.806 127 L CB 1.536 43.321 42.059 -0.457 0.000 1.214 127 L HN 0.674 nan 8.230 nan 0.000 0.426 128 T N 4.608 119.104 114.554 -0.097 0.000 2.807 128 T HA 0.731 5.081 4.350 -0.000 0.000 0.279 128 T C -1.259 173.343 174.700 -0.164 0.000 0.993 128 T CA -0.411 61.621 62.100 -0.112 0.000 0.970 128 T CB 0.860 69.716 68.868 -0.020 0.000 0.950 128 T HN 0.412 nan 8.240 nan 0.000 0.441 129 V N 4.700 124.419 119.914 -0.325 0.000 2.540 129 V HA 0.609 4.729 4.120 -0.000 0.000 0.302 129 V C -0.078 175.888 176.094 -0.214 0.000 1.035 129 V CA -0.793 61.241 62.300 -0.444 0.000 0.873 129 V CB 2.087 33.487 31.823 -0.704 0.000 0.992 129 V HN 0.992 nan 8.190 nan 0.000 0.428 130 T N 5.957 120.477 114.554 -0.057 0.000 2.840 130 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 130 T C -0.570 174.238 174.700 0.181 0.000 0.991 130 T CA -0.331 61.844 62.100 0.125 0.000 0.964 130 T CB 1.217 70.109 68.868 0.041 0.000 0.954 130 T HN 0.370 nan 8.240 nan 0.000 0.438 131 L N 2.671 124.042 121.223 0.246 0.000 2.296 131 L HA 0.601 4.941 4.340 -0.000 0.000 0.286 131 L C 0.023 176.926 176.870 0.056 0.000 1.023 131 L CA -0.468 54.422 54.840 0.084 0.000 0.812 131 L CB 1.563 43.527 42.059 -0.158 0.000 1.223 131 L HN 0.587 nan 8.230 nan 0.000 0.421 132 S N 2.585 118.325 115.700 0.066 0.000 2.605 132 S HA 0.514 4.984 4.470 -0.000 0.000 0.308 132 S C -0.900 173.720 174.600 0.033 0.000 1.113 132 S CA -0.471 57.751 58.200 0.037 0.000 1.049 132 S CB 2.139 65.363 63.200 0.041 0.000 1.001 132 S HN 0.319 nan 8.310 nan 0.000 0.480 133 V N 4.105 124.006 119.914 -0.022 0.000 2.540 133 V HA 0.713 4.833 4.120 -0.000 0.000 0.302 133 V C -0.767 175.239 176.094 -0.147 0.000 1.035 133 V CA -0.047 62.227 62.300 -0.042 0.000 0.873 133 V CB 1.961 33.744 31.823 -0.066 0.000 0.992 133 V HN 0.876 nan 8.190 nan 0.000 0.428 134 T N 5.739 120.246 114.554 -0.077 0.000 2.792 134 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 134 T C -0.301 174.352 174.700 -0.078 0.000 0.990 134 T CA -0.331 61.701 62.100 -0.113 0.000 0.960 134 T CB 0.910 69.761 68.868 -0.029 0.000 0.939 134 T HN 0.738 nan 8.240 nan 0.000 0.439 135 N N 2.570 121.140 118.700 -0.216 0.000 2.452 135 N HA 0.035 4.775 4.740 -0.000 0.000 0.266 135 N C 0.460 176.028 175.510 0.098 0.000 1.209 135 N CA 0.297 53.344 53.050 -0.004 0.000 0.929 135 N CB 0.608 39.065 38.487 -0.049 0.000 1.063 135 N HN 0.604 nan 8.380 nan 0.000 0.472 136 Q N 1.394 121.311 119.800 0.195 0.000 2.155 136 Q HA 0.264 4.604 4.340 -0.000 0.000 0.220 136 Q C 0.631 176.730 176.000 0.164 0.000 0.819 136 Q CA -0.516 55.373 55.803 0.142 0.000 1.032 136 Q CB 0.924 29.725 28.738 0.105 0.000 1.151 136 Q HN 0.653 nan 8.270 nan 0.000 0.487 137 G N -0.216 108.681 108.800 0.162 0.000 2.537 137 G HA2 0.408 4.368 3.960 -0.000 0.000 0.297 137 G HA3 0.408 4.368 3.960 -0.000 0.000 0.297 137 G C 0.458 175.374 174.900 0.027 0.000 1.310 137 G CA 0.075 45.201 45.100 0.043 0.000 1.027 137 G HN 0.182 nan 8.290 nan 0.000 0.505 138 A N -1.419 121.391 122.820 -0.017 0.000 2.147 138 A HA 0.337 4.657 4.320 -0.000 0.000 0.211 138 A C 0.834 178.442 177.584 0.039 0.000 1.160 138 A CA 0.733 52.777 52.037 0.012 0.000 0.781 138 A CB 0.045 19.043 19.000 -0.004 0.000 0.842 138 A HN 0.446 nan 8.150 nan 0.000 0.475 139 E N -0.207 120.022 120.200 0.049 0.000 2.312 139 E HA 0.345 4.695 4.350 -0.000 0.000 0.267 139 E C -0.987 175.679 176.600 0.110 0.000 0.894 139 E CA -0.537 55.920 56.400 0.095 0.000 0.773 139 E CB 1.052 30.835 29.700 0.139 0.000 1.241 139 E HN 0.047 nan 8.360 nan 0.000 0.432 140 T N 2.067 116.723 114.554 0.170 0.000 2.902 140 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 140 T C 0.323 175.114 174.700 0.152 0.000 1.012 140 T CA 0.378 62.607 62.100 0.215 0.000 1.151 140 T CB 0.011 69.069 68.868 0.316 0.000 0.946 140 T HN 0.177 nan 8.240 nan 0.000 0.542 141 L N 4.741 125.943 121.223 -0.035 0.000 2.341 141 L HA 0.560 4.900 4.340 -0.000 0.000 0.254 141 L C -2.404 174.122 176.870 -0.574 0.000 1.040 141 L CA -2.676 51.819 54.840 -0.575 0.000 0.837 141 L CB 2.837 44.450 42.059 -0.742 0.000 1.425 141 L HN 0.373 nan 8.230 nan 0.000 0.414 142 P HA 0.382 nan 4.420 nan 0.000 0.297 142 P C -1.408 175.614 177.300 -0.464 0.000 1.319 142 P CA -0.236 62.373 63.100 -0.818 0.000 0.810 142 P CB 0.803 31.701 31.700 -1.337 0.000 0.947 143 F N 1.751 121.516 119.950 -0.308 0.000 2.538 143 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 143 F C 1.054 176.712 175.800 -0.237 0.000 1.066 143 F CA 0.024 57.899 58.000 -0.209 0.000 0.946 143 F CB 2.437 41.361 39.000 -0.127 0.000 1.199 143 F HN 0.402 nan 8.300 nan 0.000 0.473 144 G N -0.175 108.614 108.800 -0.019 0.000 2.708 144 G HA2 0.681 4.641 3.960 -0.000 0.000 0.289 144 G HA3 0.681 4.641 3.960 -0.000 0.000 0.289 144 G C -1.512 173.420 174.900 0.054 0.000 1.416 144 G CA -0.765 44.367 45.100 0.054 0.000 0.829 144 G HN 0.722 nan 8.290 nan 0.000 0.480 145 T N -3.182 111.405 114.554 0.054 0.000 2.883 145 T HA 0.912 5.262 4.350 -0.000 0.000 0.301 145 T C -0.010 174.588 174.700 -0.170 0.000 1.158 145 T CA -0.024 61.995 62.100 -0.136 0.000 1.007 145 T CB 1.974 70.720 68.868 -0.204 0.000 1.186 145 T HN 2.192 nan 8.240 nan 0.000 0.499 146 G N -0.538 108.000 108.800 -0.436 0.000 2.340 146 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 146 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 146 G C -2.309 172.249 174.900 -0.570 0.000 1.291 146 G CA -0.939 43.980 45.100 -0.301 0.000 0.841 146 G HN 0.720 nan 8.290 nan 0.000 0.500 147 W N -0.715 120.522 121.300 -0.104 0.000 3.029 147 W HA 0.520 5.180 4.660 -0.000 0.000 0.339 147 W C -1.105 175.231 176.519 -0.304 0.000 1.198 147 W CA -0.550 56.684 57.345 -0.186 0.000 1.148 147 W CB 2.184 31.562 29.460 -0.136 0.000 1.451 147 W HN 0.557 nan 8.180 nan 0.000 0.564 148 H N 2.753 121.567 119.070 -0.426 0.000 2.423 148 H HA 0.297 4.853 4.556 -0.000 0.000 0.237 148 H C -2.562 172.360 175.328 -0.677 0.000 1.391 148 H CA -1.800 53.782 56.048 -0.778 0.000 1.453 148 H CB 1.101 29.858 29.762 -1.675 0.000 1.484 148 H HN -0.171 nan 8.280 nan 0.000 0.505 149 P HA 0.153 nan 4.420 nan 0.000 0.282 149 P C -0.981 175.943 177.300 -0.626 0.000 1.249 149 P CA -0.305 62.526 63.100 -0.448 0.000 0.806 149 P CB 0.975 32.325 31.700 -0.583 0.000 0.984 150 Y N 1.427 121.418 120.300 -0.516 0.000 2.342 150 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 150 Y C 0.171 175.731 175.900 -0.567 0.000 0.965 150 Y CA -0.167 57.695 58.100 -0.396 0.000 1.159 150 Y CB 0.528 38.807 38.460 -0.302 0.000 1.157 150 Y HN 0.197 nan 8.280 nan 0.000 0.486 151 F N 4.711 124.512 119.950 -0.248 0.000 2.425 151 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 151 F C -2.094 173.700 175.800 -0.010 0.000 1.085 151 F CA -2.936 54.908 58.000 -0.260 0.000 1.028 151 F CB 1.058 39.679 39.000 -0.632 0.000 1.177 151 F HN 0.318 nan 8.300 nan 0.000 0.487 152 P HA 0.096 nan 4.420 nan 0.000 0.268 152 P C -0.971 176.552 177.300 0.371 0.000 1.205 152 P CA -0.043 63.229 63.100 0.286 0.000 0.771 152 P CB 0.777 32.606 31.700 0.214 0.000 0.858 153 L N 2.552 123.981 121.223 0.343 0.000 2.333 153 L HA 0.622 4.962 4.340 -0.000 0.000 0.280 153 L C -0.209 176.744 176.870 0.138 0.000 1.004 153 L CA -0.203 54.813 54.840 0.294 0.000 0.820 153 L CB 1.669 43.923 42.059 0.324 0.000 1.247 153 L HN 0.318 nan 8.230 nan 0.000 0.416 154 S N 4.547 120.288 115.700 0.067 0.000 2.607 154 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 154 S C -2.109 172.469 174.600 -0.036 0.000 1.086 154 S CA -1.471 56.736 58.200 0.011 0.000 0.995 154 S CB 1.656 64.852 63.200 -0.007 0.000 1.084 154 S HN 0.571 nan 8.310 nan 0.000 0.507 155 P HA -0.050 nan 4.420 nan 0.000 0.221 155 P C 0.775 178.022 177.300 -0.088 0.000 1.145 155 P CA 0.975 64.025 63.100 -0.084 0.000 0.795 155 P CB 0.136 31.789 31.700 -0.078 0.000 0.775 156 Q N -1.566 118.188 119.800 -0.077 0.000 2.424 156 Q HA 0.071 4.411 4.340 -0.000 0.000 0.204 156 Q C 0.600 176.534 176.000 -0.109 0.000 0.933 156 Q CA 0.617 56.368 55.803 -0.086 0.000 0.929 156 Q CB -1.083 27.609 28.738 -0.076 0.000 1.037 156 Q HN 0.221 nan 8.270 nan 0.000 0.511 157 T N 2.653 117.139 114.554 -0.115 0.000 2.946 157 T HA 0.151 4.501 4.350 -0.000 0.000 0.311 157 T C 0.324 174.909 174.700 -0.193 0.000 1.063 157 T CA 0.398 62.410 62.100 -0.147 0.000 1.139 157 T CB 0.579 69.375 68.868 -0.120 0.000 0.994 157 T HN 0.084 nan 8.240 nan 0.000 0.547 158 R N 1.542 121.922 120.500 -0.200 0.000 2.795 158 R HA 0.706 5.046 4.340 -0.000 0.000 0.275 158 R C -0.445 175.704 176.300 -0.251 0.000 0.981 158 R CA -0.914 55.066 56.100 -0.201 0.000 0.917 158 R CB 1.936 32.155 30.300 -0.135 0.000 1.202 158 R HN 0.702 nan 8.270 nan 0.000 0.469 159 I N -1.642 118.757 120.570 -0.285 0.000 2.785 159 I HA 0.510 4.680 4.170 -0.000 0.000 0.302 159 I C -0.944 175.052 176.117 -0.201 0.000 1.069 159 I CA -0.930 60.168 61.300 -0.336 0.000 1.045 159 I CB 2.407 40.046 38.000 -0.601 0.000 1.236 159 I HN 0.320 nan 8.210 nan 0.000 0.429 160 Q N 4.017 123.703 119.800 -0.190 0.000 2.323 160 Q HA 0.777 5.117 4.340 -0.000 0.000 0.271 160 Q C -1.977 173.942 176.000 -0.134 0.000 1.048 160 Q CA -0.758 54.993 55.803 -0.087 0.000 0.792 160 Q CB 2.323 31.035 28.738 -0.043 0.000 1.280 160 Q HN 1.051 nan 8.270 nan 0.000 0.441 161 A N 4.373 127.135 122.820 -0.097 0.000 2.541 161 A HA 0.238 4.558 4.320 -0.000 0.000 0.285 161 A C -0.782 176.876 177.584 0.123 0.000 1.058 161 A CA -0.562 51.392 52.037 -0.140 0.000 0.886 161 A CB 1.030 19.425 19.000 -1.008 0.000 1.411 161 A HN 0.772 nan 8.150 nan 0.000 0.403 162 Q N 1.562 121.567 119.800 0.341 0.000 2.304 162 Q HA 0.400 4.740 4.340 -0.000 0.000 0.301 162 Q C -0.084 176.193 176.000 0.462 0.000 1.063 162 Q CA 1.065 57.079 55.803 0.352 0.000 0.947 162 Q CB 0.471 29.403 28.738 0.323 0.000 1.201 162 Q HN 1.647 nan 8.270 nan 0.000 0.389 163 A N 2.774 125.782 122.820 0.312 0.000 2.547 163 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 163 A C -0.143 177.557 177.584 0.194 0.000 1.056 163 A CA -0.136 52.079 52.037 0.297 0.000 0.688 163 A CB 1.569 20.754 19.000 0.308 0.000 1.282 163 A HN 0.847 nan 8.150 nan 0.000 0.400 164 S N 0.455 116.266 115.700 0.185 0.000 2.523 164 S HA 0.570 5.040 4.470 -0.000 0.000 0.217 164 S C 0.793 175.443 174.600 0.083 0.000 0.996 164 S CA 0.622 58.901 58.200 0.131 0.000 0.921 164 S CB 0.163 63.450 63.200 0.146 0.000 0.829 164 S HN 2.360 nan 8.310 nan 0.000 0.495 165 G N 0.350 109.185 108.800 0.059 0.000 2.349 165 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 165 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 165 G C -1.948 172.802 174.900 -0.251 0.000 1.380 165 G CA -0.360 44.603 45.100 -0.228 0.000 0.811 165 G HN 0.708 nan 8.290 nan 0.000 0.519 166 Y N -1.940 117.792 120.300 -0.945 0.000 2.638 166 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 166 Y C -1.811 173.598 175.900 -0.818 0.000 1.155 166 Y CA -3.022 54.575 58.100 -0.840 0.000 1.046 166 Y CB 1.097 39.001 38.460 -0.927 0.000 1.303 166 Y HN 0.646 nan 8.280 nan 0.000 0.460 167 W N 4.149 125.146 121.300 -0.504 0.000 2.391 167 W HA 0.547 5.207 4.660 -0.000 0.000 0.311 167 W C -0.630 175.518 176.519 -0.619 0.000 1.087 167 W CA -0.990 56.100 57.345 -0.426 0.000 1.209 167 W CB 1.823 31.230 29.460 -0.088 0.000 1.273 167 W HN 0.538 nan 8.180 nan 0.000 0.482 168 L N 1.995 122.951 121.223 -0.446 0.000 2.483 168 L HA 0.027 4.367 4.340 -0.000 0.000 0.276 168 L C 0.843 177.724 176.870 0.019 0.000 1.213 168 L CA 0.416 55.111 54.840 -0.241 0.000 0.843 168 L CB 0.224 42.185 42.059 -0.164 0.000 1.107 168 L HN 0.400 nan 8.230 nan 0.000 0.487 169 E N 2.968 123.231 120.200 0.105 0.000 2.289 169 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 169 E C -0.240 176.454 176.600 0.156 0.000 1.032 169 E CA -0.509 56.006 56.400 0.191 0.000 0.854 169 E CB 0.860 30.741 29.700 0.302 0.000 1.046 169 E HN 0.553 nan 8.360 nan 0.000 0.409 170 R N 2.433 123.020 120.500 0.146 0.000 3.107 170 R HA 0.418 4.758 4.340 -0.000 0.000 0.220 170 R C -0.443 175.911 176.300 0.090 0.000 1.602 170 R CA -0.863 55.298 56.100 0.102 0.000 1.005 170 R CB 0.027 30.373 30.300 0.077 0.000 2.057 170 R HN 0.245 nan 8.270 nan 0.000 0.531 171 E N 0.857 121.083 120.200 0.043 0.000 2.408 171 E HA 0.010 4.360 4.350 -0.000 0.000 0.259 171 E C -0.574 176.008 176.600 -0.030 0.000 1.110 171 E CA 0.272 56.665 56.400 -0.011 0.000 0.929 171 E CB 0.283 29.974 29.700 -0.015 0.000 0.971 171 E HN 0.537 nan 8.360 nan 0.000 0.438 172 Q N 0.357 120.055 119.800 -0.171 0.000 2.494 172 Q HA -0.223 4.117 4.340 -0.000 0.000 0.266 172 Q C -0.723 175.251 176.000 -0.045 0.000 1.053 172 Q CA 0.553 56.227 55.803 -0.216 0.000 1.029 172 Q CB -1.203 27.559 28.738 0.040 0.000 1.423 172 Q HN 0.724 nan 8.270 nan 0.000 0.516 173 W N -2.686 118.723 121.300 0.182 0.000 3.520 173 W HA -0.267 4.393 4.660 -0.000 0.000 0.305 173 W C -0.051 176.558 176.519 0.150 0.000 1.150 173 W CA 0.966 58.445 57.345 0.223 0.000 0.656 173 W CB -2.364 27.256 29.460 0.266 0.000 2.198 173 W HN 0.308 nan 8.180 nan 0.000 1.417 174 L N 0.427 121.785 121.223 0.224 0.000 2.399 174 L HA 0.620 4.959 4.340 -0.000 0.000 0.266 174 L C 1.330 178.286 176.870 0.144 0.000 1.114 174 L CA -0.504 54.398 54.840 0.103 0.000 0.804 174 L CB 0.443 42.493 42.059 -0.017 0.000 1.146 174 L HN -0.039 nan 8.230 nan 0.000 0.451 175 A N 1.540 124.416 122.820 0.093 0.000 2.511 175 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 175 A C 0.517 178.146 177.584 0.076 0.000 1.069 175 A CA 0.516 52.597 52.037 0.073 0.000 0.763 175 A CB 0.123 19.032 19.000 -0.152 0.000 1.001 175 A HN 0.883 nan 8.150 nan 0.000 0.498 176 G N 0.591 109.476 108.800 0.142 0.000 3.310 176 G HA2 0.450 4.410 3.960 -0.000 0.000 0.176 176 G HA3 0.450 4.410 3.960 -0.000 0.000 0.176 176 G C -0.052 174.982 174.900 0.223 0.000 1.307 176 G CA -0.164 45.019 45.100 0.137 0.000 0.935 176 G HN 0.864 nan 8.290 nan 0.000 0.628 177 E N -0.441 119.838 120.200 0.132 0.000 2.384 177 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 177 E C -1.034 175.613 176.600 0.080 0.000 1.012 177 E CA -0.535 55.940 56.400 0.124 0.000 0.901 177 E CB 0.435 30.154 29.700 0.031 0.000 0.967 177 E HN 0.132 nan 8.360 nan 0.000 0.435 178 F N 4.691 124.601 119.950 -0.067 0.000 2.412 178 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 178 F C -0.471 175.131 175.800 -0.331 0.000 1.102 178 F CA -0.627 57.132 58.000 -0.402 0.000 1.196 178 F CB 0.816 39.577 39.000 -0.398 0.000 1.144 178 F HN 0.424 nan 8.300 nan 0.000 0.541 179 C N 6.729 125.300 119.300 -1.215 0.000 2.431 179 C HA 0.381 4.841 4.460 -0.000 0.000 0.321 179 C C 0.841 175.319 174.990 -0.853 0.000 1.202 179 C CA -0.508 58.064 59.018 -0.743 0.000 1.398 179 C CB 0.458 27.907 27.740 -0.484 0.000 2.047 179 C HN 1.019 nan 8.230 nan 0.000 0.465 180 E N 1.200 121.113 120.200 -0.479 0.000 2.427 180 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 180 E C 0.249 176.763 176.600 -0.144 0.000 1.028 180 E CA 0.465 56.702 56.400 -0.272 0.000 0.864 180 E CB 0.208 29.864 29.700 -0.073 0.000 0.813 180 E HN 0.601 nan 8.360 nan 0.000 0.514 181 Q N 1.311 121.042 119.800 -0.115 0.000 2.398 181 Q HA 0.217 4.557 4.340 -0.000 0.000 0.251 181 Q C -1.159 174.804 176.000 -0.062 0.000 0.999 181 Q CA -0.147 55.615 55.803 -0.068 0.000 0.874 181 Q CB 0.498 29.205 28.738 -0.050 0.000 1.215 181 Q HN 0.092 nan 8.270 nan 0.000 0.470 182 L N 6.782 127.936 121.223 -0.116 0.000 2.410 182 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 182 L C -1.764 174.961 176.870 -0.242 0.000 1.152 182 L CA -1.864 52.828 54.840 -0.246 0.000 0.855 182 L CB 0.397 42.328 42.059 -0.213 0.000 1.129 182 L HN 0.581 nan 8.230 nan 0.000 0.463 183 P HA -0.029 nan 4.420 nan 0.000 0.272 183 P C 0.333 177.487 177.300 -0.244 0.000 1.223 183 P CA -0.247 62.722 63.100 -0.218 0.000 0.784 183 P CB 0.910 32.491 31.700 -0.198 0.000 0.923 184 Q N 1.563 121.252 119.800 -0.185 0.000 2.152 184 Q HA -0.216 4.123 4.340 -0.000 0.000 0.206 184 Q C 2.113 177.958 176.000 -0.260 0.000 0.985 184 Q CA 2.412 58.097 55.803 -0.197 0.000 0.863 184 Q CB -1.140 27.515 28.738 -0.140 0.000 0.904 184 Q HN 0.676 nan 8.270 nan 0.000 0.422 185 E N -0.416 119.646 120.200 -0.230 0.000 2.338 185 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 185 E C 1.713 178.084 176.600 -0.381 0.000 1.007 185 E CA 1.186 57.444 56.400 -0.237 0.000 0.849 185 E CB -0.548 29.072 29.700 -0.134 0.000 0.774 185 E HN 0.794 nan 8.360 nan 0.000 0.506 186 L N 0.686 121.625 121.223 -0.474 0.000 2.965 186 L HA 0.395 4.735 4.340 -0.000 0.000 0.254 186 L C 0.353 176.671 176.870 -0.919 0.000 1.220 186 L CA -0.264 54.194 54.840 -0.636 0.000 1.023 186 L CB 0.474 42.372 42.059 -0.268 0.000 1.355 186 L HN 0.075 nan 8.230 nan 0.000 0.545 187 D N 0.210 120.076 120.400 -0.890 0.000 2.443 187 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 187 D C 0.020 175.912 176.300 -0.680 0.000 1.097 187 D CA -0.416 53.227 54.000 -0.594 0.000 0.865 187 D CB 0.715 41.318 40.800 -0.329 0.000 1.034 187 D HN 0.006 nan 8.370 nan 0.000 0.511 188 F N 2.080 121.939 119.950 -0.151 0.000 2.668 188 F HA 0.251 4.778 4.527 -0.000 0.000 0.297 188 F C 1.907 177.647 175.800 -0.101 0.000 1.124 188 F CA -0.631 57.269 58.000 -0.167 0.000 1.353 188 F CB -0.167 38.673 39.000 -0.267 0.000 0.992 188 F HN 0.264 nan 8.300 nan 0.000 0.524 189 N N 0.499 119.215 118.700 0.026 0.000 2.166 189 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 189 N C 0.506 176.031 175.510 0.026 0.000 1.019 189 N CA 1.069 54.146 53.050 0.045 0.000 0.856 189 N CB 0.093 38.596 38.487 0.028 0.000 0.993 189 N HN 0.450 nan 8.380 nan 0.000 0.426 190 Q N 0.161 119.959 119.800 -0.003 0.000 2.301 190 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 190 Q C -2.588 173.408 176.000 -0.007 0.000 1.035 190 Q CA -2.064 53.733 55.803 -0.010 0.000 0.856 190 Q CB 1.660 30.381 28.738 -0.027 0.000 1.337 190 Q HN -0.037 nan 8.270 nan 0.000 0.450 191 P HA 0.016 nan 4.420 nan 0.000 0.262 191 P C -1.487 175.800 177.300 -0.021 0.000 1.182 191 P CA 0.495 63.579 63.100 -0.026 0.000 0.761 191 P CB 0.521 32.192 31.700 -0.048 0.000 0.795 192 A N 4.612 127.439 122.820 0.011 0.000 2.572 192 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 192 A C -2.905 174.676 177.584 -0.005 0.000 1.072 192 A CA -1.765 50.275 52.037 0.006 0.000 0.691 192 A CB 0.994 19.993 19.000 -0.001 0.000 1.291 192 A HN 0.232 nan 8.150 nan 0.000 0.404 193 P HA 0.297 nan 4.420 nan 0.000 0.274 193 P C -0.434 176.821 177.300 -0.075 0.000 1.237 193 P CA -0.354 62.684 63.100 -0.103 0.000 0.793 193 P CB 0.382 32.018 31.700 -0.106 0.000 0.977 194 L N 2.935 124.040 121.223 -0.196 0.000 2.426 194 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 194 L C -1.914 174.898 176.870 -0.096 0.000 1.169 194 L CA -1.386 53.347 54.840 -0.178 0.000 0.836 194 L CB -0.733 41.114 42.059 -0.352 0.000 1.112 194 L HN 0.230 nan 8.230 nan 0.000 0.465 195 P HA 0.090 nan 4.420 nan 0.000 0.269 195 P C -0.214 177.032 177.300 -0.090 0.000 1.209 195 P CA -0.291 62.779 63.100 -0.049 0.000 0.776 195 P CB 0.386 32.088 31.700 0.003 0.000 0.876 196 R N 2.603 123.003 120.500 -0.166 0.000 4.518 196 R HA 0.146 4.486 4.340 -0.000 0.000 0.243 196 R C 0.560 176.750 176.300 -0.183 0.000 1.720 196 R CA 0.070 55.940 56.100 -0.383 0.000 1.526 196 R CB -0.922 29.119 30.300 -0.433 0.000 1.425 196 R HN 0.671 nan 8.270 nan 0.000 0.787 197 Q N -2.097 117.774 119.800 0.118 0.000 2.874 197 Q HA 0.141 4.481 4.340 -0.000 0.000 0.303 197 Q C -1.207 174.996 176.000 0.338 0.000 0.876 197 Q CA -0.964 55.023 55.803 0.307 0.000 0.765 197 Q CB 0.665 29.520 28.738 0.195 0.000 1.478 197 Q HN 0.205 nan 8.270 nan 0.000 0.434 198 W N 2.428 123.807 121.300 0.132 0.000 2.295 198 W HA 0.389 5.049 4.660 -0.000 0.000 0.335 198 W C -1.567 174.976 176.519 0.039 0.000 1.351 198 W CA 0.480 57.844 57.345 0.031 0.000 1.273 198 W CB 0.733 30.220 29.460 0.045 0.000 1.214 198 W HN 0.442 nan 8.180 nan 0.000 0.563 199 V N 6.555 126.155 119.914 -0.523 0.000 2.638 199 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 199 V C -0.474 175.249 176.094 -0.618 0.000 1.052 199 V CA -0.829 61.244 62.300 -0.378 0.000 0.885 199 V CB 1.835 33.583 31.823 -0.126 0.000 0.999 199 V HN 0.558 nan 8.190 nan 0.000 0.424 200 N N 3.540 122.071 118.700 -0.282 0.000 2.710 200 N HA 0.371 5.111 4.740 -0.000 0.000 0.244 200 N C -1.362 174.103 175.510 -0.075 0.000 1.321 200 N CA -0.275 52.763 53.050 -0.021 0.000 0.758 200 N CB 0.690 39.277 38.487 0.166 0.000 1.284 200 N HN 0.785 nan 8.380 nan 0.000 0.530 201 N N -0.425 117.937 118.700 -0.562 0.000 2.264 201 N HA 0.653 5.393 4.740 -0.000 0.000 0.288 201 N C -0.649 174.176 175.510 -1.143 0.000 1.094 201 N CA -0.806 51.876 53.050 -0.613 0.000 0.817 201 N CB 1.956 40.296 38.487 -0.244 0.000 1.604 201 N HN 0.319 nan 8.380 nan 0.000 0.473 202 G N 0.327 108.723 108.800 -0.674 0.000 2.389 202 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 202 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 202 G C -1.271 173.541 174.900 -0.146 0.000 1.137 202 G CA -0.178 44.833 45.100 -0.149 0.000 0.870 202 G HN 0.341 nan 8.290 nan 0.000 0.496 203 F N 0.344 120.278 119.950 -0.027 0.000 2.540 203 F HA 0.685 5.212 4.527 -0.000 0.000 0.317 203 F C 0.581 176.378 175.800 -0.004 0.000 1.104 203 F CA -0.591 57.278 58.000 -0.218 0.000 0.913 203 F CB 2.467 40.884 39.000 -0.971 0.000 1.170 203 F HN 0.684 nan 8.300 nan 0.000 0.450 204 A N 0.930 123.865 122.820 0.191 0.000 2.309 204 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 204 A C 0.738 178.487 177.584 0.276 0.000 1.134 204 A CA -0.320 51.868 52.037 0.253 0.000 0.866 204 A CB 0.661 19.706 19.000 0.076 0.000 1.329 204 A HN 1.626 nan 8.150 nan 0.000 0.477 205 G N -2.197 106.771 108.800 0.281 0.000 2.143 205 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 205 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 205 G C -0.027 175.095 174.900 0.369 0.000 0.991 205 G CA 0.603 45.864 45.100 0.269 0.000 0.689 205 G HN 1.338 nan 8.290 nan 0.000 0.522 206 W N 1.621 123.053 121.300 0.220 0.000 2.184 206 W HA 0.555 5.215 4.660 -0.000 0.000 0.338 206 W C 0.991 177.610 176.519 0.168 0.000 1.257 206 W CA -0.631 56.867 57.345 0.254 0.000 1.243 206 W CB 0.595 30.283 29.460 0.380 0.000 1.122 206 W HN 0.202 nan 8.180 nan 0.000 0.585 207 N N 2.334 120.976 118.700 -0.096 0.000 2.270 207 N HA 0.113 4.853 4.740 -0.000 0.000 0.198 207 N C 1.105 176.202 175.510 -0.688 0.000 1.117 207 N CA 0.516 53.396 53.050 -0.282 0.000 0.845 207 N CB 0.039 38.455 38.487 -0.119 0.000 0.980 207 N HN 0.805 nan 8.380 nan 0.000 0.486 208 G N -0.267 107.531 108.800 -1.670 0.000 2.162 208 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.260 208 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.260 208 G C -0.461 173.752 174.900 -1.144 0.000 0.976 208 G CA 0.291 44.346 45.100 -1.742 0.000 0.655 208 G HN 0.535 nan 8.290 nan 0.000 0.533 209 Q N -0.418 118.929 119.800 -0.754 0.000 2.365 209 Q HA 0.779 5.119 4.340 -0.000 0.000 0.269 209 Q C -0.148 175.999 176.000 0.246 0.000 1.061 209 Q CA -0.096 55.625 55.803 -0.136 0.000 0.816 209 Q CB 2.390 31.067 28.738 -0.100 0.000 1.325 209 Q HN 0.948 nan 8.270 nan 0.000 0.446 210 A N 1.940 124.879 122.820 0.199 0.000 2.594 210 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 210 A C -1.559 176.019 177.584 -0.010 0.000 1.105 210 A CA -0.704 51.395 52.037 0.103 0.000 0.694 210 A CB 2.015 21.023 19.000 0.013 0.000 1.291 210 A HN 0.676 nan 8.150 nan 0.000 0.410 211 R N 0.509 120.960 120.500 -0.082 0.000 2.561 211 R HA 0.675 5.015 4.340 -0.000 0.000 0.297 211 R C -2.000 174.193 176.300 -0.178 0.000 0.969 211 R CA -0.583 55.459 56.100 -0.096 0.000 0.879 211 R CB 1.092 31.354 30.300 -0.064 0.000 1.178 211 R HN 0.572 nan 8.270 nan 0.000 0.445 212 I N 3.521 123.974 120.570 -0.195 0.000 2.390 212 I HA 0.235 4.405 4.170 -0.000 0.000 0.283 212 I C -0.412 175.599 176.117 -0.178 0.000 1.016 212 I CA -0.187 60.968 61.300 -0.242 0.000 1.151 212 I CB 1.783 39.530 38.000 -0.420 0.000 1.293 212 I HN 0.452 nan 8.210 nan 0.000 0.458 213 E N 6.070 126.160 120.200 -0.184 0.000 2.197 213 E HA 0.383 4.733 4.350 -0.000 0.000 0.281 213 E C -0.632 175.810 176.600 -0.262 0.000 0.995 213 E CA -0.668 55.611 56.400 -0.202 0.000 0.808 213 E CB 1.145 30.753 29.700 -0.154 0.000 1.093 213 E HN 0.358 nan 8.360 nan 0.000 0.394 214 Q N 3.269 122.817 119.800 -0.421 0.000 2.965 214 Q HA 0.163 4.503 4.340 -0.000 0.000 0.288 214 Q C -2.032 173.733 176.000 -0.393 0.000 0.974 214 Q CA -1.639 53.875 55.803 -0.480 0.000 0.849 214 Q CB 1.216 29.411 28.738 -0.904 0.000 1.280 214 Q HN 0.454 nan 8.270 nan 0.000 0.441 215 P HA -0.185 nan 4.420 nan 0.000 0.223 215 P C 1.138 178.371 177.300 -0.113 0.000 1.151 215 P CA 1.151 64.160 63.100 -0.152 0.000 0.787 215 P CB 0.382 32.018 31.700 -0.106 0.000 0.788 216 Q N -0.183 119.549 119.800 -0.113 0.000 2.472 216 Q HA -0.065 4.275 4.340 -0.000 0.000 0.208 216 Q C 0.861 176.832 176.000 -0.047 0.000 0.958 216 Q CA 1.290 57.053 55.803 -0.066 0.000 0.932 216 Q CB -0.320 28.386 28.738 -0.053 0.000 1.007 216 Q HN 0.235 nan 8.270 nan 0.000 0.508 217 E N -0.029 120.121 120.200 -0.083 0.000 2.562 217 E HA 0.217 4.567 4.350 -0.000 0.000 0.214 217 E C 0.440 177.069 176.600 0.047 0.000 0.979 217 E CA 0.322 56.727 56.400 0.008 0.000 1.002 217 E CB 0.899 30.657 29.700 0.098 0.000 1.048 217 E HN 0.493 nan 8.360 nan 0.000 0.488 218 G N 2.001 110.777 108.800 -0.041 0.000 2.160 218 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 218 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 218 G C -0.131 174.781 174.900 0.021 0.000 1.008 218 G CA 1.035 46.135 45.100 0.000 0.000 0.724 218 G HN 0.339 nan 8.290 nan 0.000 0.514 219 Y N -2.686 117.539 120.300 -0.126 0.000 2.588 219 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 219 Y C -0.285 175.546 175.900 -0.114 0.000 1.065 219 Y CA -1.449 56.545 58.100 -0.176 0.000 1.038 219 Y CB 0.888 39.143 38.460 -0.341 0.000 1.297 219 Y HN 0.961 nan 8.280 nan 0.000 0.467 220 A N 2.462 125.309 122.820 0.044 0.000 2.413 220 A HA 0.816 5.136 4.320 -0.000 0.000 0.307 220 A C -1.527 176.143 177.584 0.144 0.000 1.087 220 A CA -0.986 51.053 52.037 0.003 0.000 0.750 220 A CB 1.162 20.146 19.000 -0.028 0.000 1.296 220 A HN 0.768 nan 8.150 nan 0.000 0.423 221 I N 2.840 123.470 120.570 0.100 0.000 2.354 221 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 221 I C -0.479 175.657 176.117 0.031 0.000 0.989 221 I CA -0.421 60.938 61.300 0.097 0.000 1.188 221 I CB 1.085 39.171 38.000 0.143 0.000 1.342 221 I HN 0.443 nan 8.210 nan 0.000 0.457 225 T N -1.035 113.450 114.554 -0.116 0.000 2.887 225 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 225 T C -0.449 174.213 174.700 -0.063 0.000 1.021 225 T CA -0.672 61.387 62.100 -0.069 0.000 1.000 225 T CB 1.905 70.740 68.868 -0.054 0.000 1.034 225 T HN 0.252 nan 8.240 nan 0.000 0.467 226 T N 3.661 118.210 114.554 -0.009 0.000 2.937 226 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 226 T C -2.839 171.882 174.700 0.035 0.000 0.991 226 T CA -1.011 61.088 62.100 -0.002 0.000 0.990 226 T CB 1.608 70.473 68.868 -0.004 0.000 0.991 226 T HN 0.461 nan 8.240 nan 0.000 0.440 227 P HA 0.201 nan 4.420 nan 0.000 0.269 227 P C -2.659 174.635 177.300 -0.011 0.000 1.217 227 P CA -1.290 61.816 63.100 0.009 0.000 0.783 227 P CB -0.553 31.161 31.700 0.023 0.000 0.898 228 P HA 0.113 nan 4.420 nan 0.000 0.271 228 P C -0.533 176.708 177.300 -0.100 0.000 1.226 228 P CA 0.205 63.226 63.100 -0.131 0.000 0.765 228 P CB 0.069 31.682 31.700 -0.145 0.000 0.835 229 A N 6.800 129.530 122.820 -0.151 0.000 2.425 229 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 229 A C -1.347 176.331 177.584 0.156 0.000 1.084 229 A CA -0.978 51.093 52.037 0.057 0.000 0.781 229 A CB -0.246 18.902 19.000 0.245 0.000 1.019 229 A HN 0.412 nan 8.150 nan 0.000 0.490 230 P HA 0.124 nan 4.420 nan 0.000 0.245 230 P C 0.151 177.764 177.300 0.522 0.000 1.203 230 P CA 0.399 63.700 63.100 0.336 0.000 0.792 230 P CB 0.017 31.859 31.700 0.237 0.000 0.997 231 C N 0.909 120.570 119.300 0.602 0.000 2.888 231 C HA 0.762 5.222 4.460 -0.000 0.000 0.308 231 C C -1.596 173.662 174.990 0.447 0.000 1.213 231 C CA -0.738 58.568 59.018 0.479 0.000 1.461 231 C CB 0.365 28.302 27.740 0.328 0.000 1.934 231 C HN 0.310 nan 8.230 nan 0.000 0.474 232 Y N 2.223 122.596 120.300 0.122 0.000 2.553 232 Y HA 0.820 5.370 4.550 -0.000 0.000 0.347 232 Y C -1.399 174.620 175.900 0.198 0.000 1.019 232 Y CA -1.618 56.429 58.100 -0.088 0.000 1.032 232 Y CB 0.858 38.864 38.460 -0.755 0.000 1.284 232 Y HN 0.664 nan 8.280 nan 0.000 0.466 233 F N 3.341 123.391 119.950 0.167 0.000 2.458 233 F HA 0.704 5.231 4.527 -0.000 0.000 0.330 233 F C -0.850 175.082 175.800 0.220 0.000 1.082 233 F CA -1.191 56.924 58.000 0.192 0.000 0.995 233 F CB 1.179 40.221 39.000 0.071 0.000 1.170 233 F HN 0.411 nan 8.300 nan 0.000 0.478 234 I N 5.056 125.705 120.570 0.131 0.000 2.441 234 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 234 I C -1.123 175.102 176.117 0.179 0.000 0.994 234 I CA -0.762 60.632 61.300 0.156 0.000 1.144 234 I CB 1.422 39.488 38.000 0.111 0.000 1.314 234 I HN 0.403 nan 8.210 nan 0.000 0.445 235 F N 6.877 126.843 119.950 0.026 0.000 2.518 235 F HA 0.660 5.187 4.527 -0.000 0.000 0.323 235 F C -1.033 174.725 175.800 -0.070 0.000 1.129 235 F CA -0.715 57.231 58.000 -0.089 0.000 0.920 235 F CB 1.494 40.451 39.000 -0.073 0.000 1.160 235 F HN 0.079 nan 8.300 nan 0.000 0.440 236 V N 5.345 124.722 119.914 -0.895 0.000 2.577 236 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 236 V C -0.095 175.237 176.094 -1.270 0.000 1.042 236 V CA -0.621 61.220 62.300 -0.765 0.000 0.872 236 V CB 1.437 33.131 31.823 -0.214 0.000 0.998 236 V HN 0.881 nan 8.190 nan 0.000 0.423 237 S N 2.492 117.350 115.700 -1.403 0.000 2.607 237 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 237 S C -0.821 173.495 174.600 -0.475 0.000 1.166 237 S CA -0.210 57.236 58.200 -1.257 0.000 1.021 237 S CB 1.383 63.627 63.200 -1.592 0.000 1.113 237 S HN 0.997 nan 8.310 nan 0.000 0.531 238 D N -1.555 118.776 120.400 -0.115 0.000 2.837 238 D HA 0.477 5.117 4.640 -0.000 0.000 0.220 238 D C -2.330 174.082 176.300 0.185 0.000 1.236 238 D CA -1.488 52.592 54.000 0.133 0.000 0.838 238 D CB 1.733 42.719 40.800 0.310 0.000 1.647 238 D HN 0.063 nan 8.370 nan 0.000 0.486 239 P HA -0.061 nan 4.420 nan 0.000 0.219 239 P C 0.478 177.873 177.300 0.159 0.000 1.144 239 P CA 1.089 64.288 63.100 0.166 0.000 0.806 239 P CB 0.160 31.944 31.700 0.141 0.000 0.771 240 A N -3.260 119.662 122.820 0.170 0.000 2.307 240 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 240 A C 1.462 179.160 177.584 0.191 0.000 1.228 240 A CA -0.030 52.092 52.037 0.142 0.000 0.857 240 A CB -1.112 17.954 19.000 0.110 0.000 0.897 240 A HN 0.228 nan 8.150 nan 0.000 0.495 241 F N -0.559 119.427 119.950 0.060 0.000 2.549 241 F HA 0.326 4.853 4.527 -0.000 0.000 0.275 241 F C -0.320 175.532 175.800 0.087 0.000 0.990 241 F CA 0.172 58.218 58.000 0.076 0.000 1.274 241 F CB 0.794 39.859 39.000 0.110 0.000 1.064 241 F HN 0.125 nan 8.300 nan 0.000 0.715 242 D N 1.213 121.716 120.400 0.171 0.000 2.453 242 D HA 0.246 4.886 4.640 -0.000 0.000 0.238 242 D C 0.985 177.360 176.300 0.126 0.000 1.088 242 D CA 0.404 54.443 54.000 0.065 0.000 0.854 242 D CB 1.837 42.772 40.800 0.224 0.000 1.076 242 D HN 0.288 nan 8.370 nan 0.000 0.533 243 K N 2.235 122.672 120.400 0.062 0.000 2.152 243 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 243 K C 1.798 178.454 176.600 0.094 0.000 1.048 243 K CA 1.569 57.900 56.287 0.073 0.000 0.933 243 K CB -0.949 31.575 32.500 0.039 0.000 0.721 243 K HN 0.521 nan 8.250 nan 0.000 0.447 244 G N -1.262 107.604 108.800 0.109 0.000 2.650 244 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 244 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 244 G C 0.503 175.496 174.900 0.154 0.000 1.136 244 G CA 0.086 45.257 45.100 0.117 0.000 0.789 244 G HN 0.597 nan 8.290 nan 0.000 0.536 245 Y N 1.202 121.519 120.300 0.029 0.000 2.465 245 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 245 Y C 0.691 176.518 175.900 -0.120 0.000 1.102 245 Y CA -0.722 57.353 58.100 -0.041 0.000 1.358 245 Y CB 1.272 39.670 38.460 -0.102 0.000 1.213 245 Y HN 0.014 nan 8.280 nan 0.000 0.525 246 A N 5.995 128.453 122.820 -0.603 0.000 2.616 246 A HA 0.354 4.674 4.320 -0.000 0.000 0.294 246 A C -0.176 177.130 177.584 -0.465 0.000 1.091 246 A CA -0.469 51.335 52.037 -0.387 0.000 0.971 246 A CB -0.986 17.942 19.000 -0.119 0.000 1.222 246 A HN 0.835 nan 8.150 nan 0.000 0.521 247 F N 0.521 119.722 119.950 -1.249 0.000 3.074 247 F HA -0.238 4.289 4.527 -0.000 0.000 0.287 247 F C 1.047 176.587 175.800 -0.434 0.000 0.932 247 F CA 1.217 58.715 58.000 -0.836 0.000 0.995 247 F CB -1.602 37.192 39.000 -0.344 0.000 0.966 247 F HN 0.664 nan 8.300 nan 0.000 0.721 248 D N -0.207 119.986 120.400 -0.344 0.000 2.398 248 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 248 D C 0.413 176.873 176.300 0.267 0.000 1.094 248 D CA 0.386 54.399 54.000 0.021 0.000 0.839 248 D CB 0.124 40.962 40.800 0.064 0.000 0.963 248 D HN 0.321 nan 8.370 nan 0.000 0.506 249 F N 0.380 120.493 119.950 0.272 0.000 2.686 249 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 249 F C -1.736 174.346 175.800 0.470 0.000 1.128 249 F CA -1.781 56.430 58.000 0.350 0.000 0.946 249 F CB 1.130 40.326 39.000 0.328 0.000 1.336 249 F HN -0.191 nan 8.300 nan 0.000 0.457 250 F N -0.506 119.698 119.950 0.423 0.000 2.650 250 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 250 F C -1.714 174.304 175.800 0.364 0.000 1.091 250 F CA -1.870 56.285 58.000 0.258 0.000 0.962 250 F CB 1.259 40.291 39.000 0.054 0.000 1.363 250 F HN 0.746 nan 8.300 nan 0.000 0.482 251 C N 2.117 121.484 119.300 0.111 0.000 2.455 251 C HA 0.763 5.223 4.460 -0.000 0.000 0.320 251 C C -0.569 174.431 174.990 0.017 0.000 1.226 251 C CA -0.918 58.001 59.018 -0.165 0.000 1.569 251 C CB 0.990 28.490 27.740 -0.401 0.000 2.200 251 C HN 0.943 nan 8.230 nan 0.000 0.491 252 L N 2.900 124.120 121.223 -0.005 0.000 2.377 252 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 252 L C -0.684 176.170 176.870 -0.026 0.000 0.991 252 L CA 0.090 54.938 54.840 0.013 0.000 0.851 252 L CB 0.701 42.725 42.059 -0.059 0.000 1.218 252 L HN 0.773 nan 8.230 nan 0.000 0.420 253 E N 7.149 127.330 120.200 -0.032 0.000 2.102 253 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 253 E C -2.415 174.240 176.600 0.092 0.000 0.894 253 E CA -1.856 54.511 56.400 -0.054 0.000 0.746 253 E CB 1.203 30.806 29.700 -0.162 0.000 1.129 253 E HN 0.416 nan 8.360 nan 0.000 0.416 257 H N -0.286 118.845 119.070 0.102 0.000 2.933 257 H HA 0.913 5.469 4.556 -0.000 0.000 0.310 257 H C -0.493 174.883 175.328 0.081 0.000 1.351 257 H CA -0.659 55.429 56.048 0.066 0.000 1.137 257 H CB 0.860 30.613 29.762 -0.015 0.000 1.853 257 H HN 0.392 nan 8.280 nan 0.000 0.539 258 A N 1.202 124.087 122.820 0.109 0.000 2.293 258 A HA 0.503 4.823 4.320 -0.000 0.000 0.302 258 A C -2.433 175.078 177.584 -0.121 0.000 1.119 258 A CA -1.871 50.146 52.037 -0.032 0.000 0.823 258 A CB -0.185 18.848 19.000 0.054 0.000 1.097 258 A HN 0.686 nan 8.150 nan 0.000 0.491 259 P HA 0.088 nan 4.420 nan 0.000 0.265 259 P C -0.621 176.502 177.300 -0.295 0.000 1.193 259 P CA 0.683 63.605 63.100 -0.297 0.000 0.765 259 P CB 0.463 31.924 31.700 -0.399 0.000 0.823 260 D N 0.808 121.104 120.400 -0.174 0.000 3.041 260 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 260 D C 0.651 176.862 176.300 -0.149 0.000 1.157 260 D CA 0.930 54.808 54.000 -0.203 0.000 0.876 260 D CB -1.502 39.234 40.800 -0.106 0.000 1.107 260 D HN 0.404 nan 8.370 nan 0.000 0.422 261 D N -1.148 119.193 120.400 -0.098 0.000 2.218 261 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 261 D C 1.667 177.853 176.300 -0.190 0.000 0.976 261 D CA 0.926 54.867 54.000 -0.098 0.000 0.853 261 D CB -0.144 40.610 40.800 -0.077 0.000 0.939 261 D HN 0.571 nan 8.370 nan 0.000 0.481 262 H N -0.826 117.980 119.070 -0.440 0.000 2.492 262 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 262 H C 1.385 176.627 175.328 -0.145 0.000 1.095 262 H CA 1.214 56.974 56.048 -0.480 0.000 1.281 262 H CB 0.052 29.296 29.762 -0.864 0.000 1.374 262 H HN 0.314 nan 8.280 nan 0.000 0.545 263 H N -0.362 118.760 119.070 0.088 0.000 2.553 263 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 263 H C 0.634 176.009 175.328 0.079 0.000 0.964 263 H CA 0.117 56.225 56.048 0.099 0.000 1.156 263 H CB 0.366 30.171 29.762 0.072 0.000 1.411 263 H HN 0.247 nan 8.280 nan 0.000 0.558 264 R N 1.289 121.882 120.500 0.155 0.000 2.528 264 R HA 0.256 4.596 4.340 -0.000 0.000 0.271 264 R C -2.375 173.988 176.300 0.104 0.000 1.056 264 R CA -1.798 54.369 56.100 0.111 0.000 1.117 264 R CB -0.012 30.334 30.300 0.076 0.000 1.085 264 R HN -0.018 nan 8.270 nan 0.000 0.530 265 P HA -0.046 nan 4.420 nan 0.000 0.265 265 P C -0.322 177.020 177.300 0.071 0.000 1.193 265 P CA 0.355 63.491 63.100 0.059 0.000 0.765 265 P CB 0.518 32.241 31.700 0.038 0.000 0.823 266 E N 1.710 121.944 120.200 0.057 0.000 2.660 266 E HA -0.211 4.139 4.350 -0.000 0.000 0.260 266 E C 1.233 177.996 176.600 0.272 0.000 1.122 266 E CA 1.372 57.827 56.400 0.090 0.000 0.755 266 E CB -2.181 27.552 29.700 0.054 0.000 1.345 266 E HN 1.102 nan 8.360 nan 0.000 0.421 267 G N -2.572 106.390 108.800 0.270 0.000 2.143 267 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.248 267 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.248 267 G C 1.393 176.298 174.900 0.008 0.000 0.991 267 G CA 0.700 45.889 45.100 0.148 0.000 0.689 267 G HN 1.938 nan 8.290 nan 0.000 0.522 268 G N 0.240 109.072 108.800 0.052 0.000 2.660 268 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.321 268 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.321 268 G C 0.654 175.581 174.900 0.045 0.000 1.246 268 G CA 1.067 46.194 45.100 0.046 0.000 1.000 268 G HN 0.792 nan 8.290 nan 0.000 0.550 269 D N 1.113 121.546 120.400 0.055 0.000 2.328 269 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 269 D C 1.379 177.701 176.300 0.036 0.000 1.072 269 D CA -0.006 54.038 54.000 0.074 0.000 0.850 269 D CB -0.033 40.843 40.800 0.125 0.000 0.922 269 D HN 0.363 nan 8.370 nan 0.000 0.516 270 L N 0.700 121.876 121.223 -0.079 0.000 2.483 270 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 270 L C 0.580 177.395 176.870 -0.092 0.000 1.220 270 L CA 0.101 54.816 54.840 -0.208 0.000 0.833 270 L CB 0.769 42.530 42.059 -0.496 0.000 1.102 270 L HN -0.214 nan 8.230 nan 0.000 0.490 271 I N 1.999 122.530 120.570 -0.064 0.000 2.339 271 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 271 I C 0.283 176.408 176.117 0.012 0.000 0.994 271 I CA -0.334 60.968 61.300 0.004 0.000 1.191 271 I CB 1.640 39.652 38.000 0.019 0.000 1.343 271 I HN 0.623 nan 8.210 nan 0.000 0.458 272 A N 8.275 131.132 122.820 0.061 0.000 2.396 272 A HA 0.534 4.854 4.320 -0.000 0.000 0.279 272 A C -0.377 177.268 177.584 0.102 0.000 1.165 272 A CA -0.083 52.024 52.037 0.116 0.000 0.824 272 A CB -0.152 19.056 19.000 0.347 0.000 1.100 272 A HN 0.691 nan 8.150 nan 0.000 0.516 273 L N 3.110 124.393 121.223 0.100 0.000 2.298 273 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 273 L C 0.807 177.715 176.870 0.064 0.000 1.013 273 L CA -0.491 54.349 54.840 0.000 0.000 0.824 273 L CB 1.451 43.343 42.059 -0.279 0.000 1.221 273 L HN 0.806 nan 8.230 nan 0.000 0.418 274 A N 5.516 128.370 122.820 0.058 0.000 2.386 274 A HA 0.493 4.813 4.320 -0.000 0.000 0.246 274 A C -2.325 175.283 177.584 0.040 0.000 1.089 274 A CA -1.091 50.989 52.037 0.070 0.000 0.790 274 A CB -0.381 18.656 19.000 0.062 0.000 1.042 274 A HN 0.449 nan 8.150 nan 0.000 0.497 275 P HA 0.249 nan 4.420 nan 0.000 0.264 275 P C 0.940 178.253 177.300 0.020 0.000 1.193 275 P CA 1.939 65.066 63.100 0.044 0.000 0.763 275 P CB 0.580 32.310 31.700 0.049 0.000 0.810 276 G N 1.972 110.777 108.800 0.007 0.000 2.217 276 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 276 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 276 G C 0.071 174.954 174.900 -0.028 0.000 0.990 276 G CA -0.253 44.844 45.100 -0.005 0.000 0.627 276 G HN 0.542 nan 8.290 nan 0.000 0.522 277 E N 0.694 120.866 120.200 -0.048 0.000 2.318 277 E HA 0.594 4.944 4.350 -0.000 0.000 0.265 277 E C 0.351 176.869 176.600 -0.136 0.000 1.069 277 E CA 0.190 56.548 56.400 -0.069 0.000 0.893 277 E CB 1.380 31.048 29.700 -0.053 0.000 1.076 277 E HN 0.530 nan 8.360 nan 0.000 0.414 278 S N 0.548 116.178 115.700 -0.117 0.000 2.632 278 S HA 0.662 5.131 4.470 -0.000 0.000 0.289 278 S C -0.567 173.962 174.600 -0.120 0.000 1.115 278 S CA -0.773 57.340 58.200 -0.145 0.000 0.889 278 S CB 2.240 65.391 63.200 -0.082 0.000 1.116 278 S HN 0.399 nan 8.310 nan 0.000 0.486 279 T N 0.432 114.911 114.554 -0.125 0.000 2.883 279 T HA 0.739 5.089 4.350 -0.000 0.000 0.301 279 T C -1.426 173.252 174.700 -0.036 0.000 1.158 279 T CA -0.282 61.778 62.100 -0.065 0.000 1.007 279 T CB 1.818 70.652 68.868 -0.057 0.000 1.186 279 T HN 0.819 nan 8.240 nan 0.000 0.499 280 T N 2.481 117.032 114.554 -0.004 0.000 2.893 280 T HA 0.721 5.071 4.350 -0.000 0.000 0.293 280 T C -1.073 173.657 174.700 0.051 0.000 1.027 280 T CA -0.638 61.476 62.100 0.023 0.000 0.988 280 T CB 1.692 70.576 68.868 0.027 0.000 1.043 280 T HN 0.545 nan 8.240 nan 0.000 0.461 281 S N 1.470 117.224 115.700 0.091 0.000 2.548 281 S HA 0.672 5.142 4.470 -0.000 0.000 0.286 281 S C -0.725 174.054 174.600 0.299 0.000 1.098 281 S CA -0.948 57.353 58.200 0.169 0.000 0.930 281 S CB 2.583 65.877 63.200 0.157 0.000 1.070 281 S HN 0.828 nan 8.310 nan 0.000 0.480 285 L N 2.361 123.560 121.223 -0.040 0.000 2.342 285 L HA 0.644 4.984 4.340 -0.000 0.000 0.276 285 L C 0.058 177.004 176.870 0.126 0.000 0.997 285 L CA -0.611 54.272 54.840 0.071 0.000 0.838 285 L CB 1.759 43.901 42.059 0.139 0.000 1.224 285 L HN 0.797 nan 8.230 nan 0.000 0.416 286 R N 2.689 123.255 120.500 0.109 0.000 2.445 286 R HA 0.593 4.933 4.340 -0.000 0.000 0.308 286 R C -1.197 175.176 176.300 0.122 0.000 0.961 286 R CA -0.518 55.654 56.100 0.119 0.000 0.862 286 R CB 2.215 32.569 30.300 0.091 0.000 1.144 286 R HN 0.402 nan 8.270 nan 0.000 0.447 287 V N 3.975 123.962 119.914 0.120 0.000 2.432 287 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 287 V C -0.646 175.558 176.094 0.184 0.000 1.043 287 V CA -0.163 62.142 62.300 0.009 0.000 0.925 287 V CB 1.385 33.015 31.823 -0.323 0.000 0.985 287 V HN 0.935 nan 8.190 nan 0.000 0.466 288 E N 7.133 127.433 120.200 0.167 0.000 2.187 288 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 288 E C -1.037 175.754 176.600 0.318 0.000 0.896 288 E CA -0.782 55.815 56.400 0.328 0.000 0.766 288 E CB 1.137 30.948 29.700 0.185 0.000 1.142 288 E HN 0.804 nan 8.360 nan 0.000 0.408 289 W N 5.947 127.284 121.300 0.061 0.000 2.311 289 W HA 0.225 4.885 4.660 -0.000 0.000 0.310 289 W C -0.004 176.544 176.519 0.048 0.000 1.274 289 W CA -0.727 56.659 57.345 0.067 0.000 1.215 289 W CB 0.644 30.129 29.460 0.043 0.000 1.227 289 W HN 0.404 nan 8.180 nan 0.000 0.523 290 L N 0.000 121.342 121.223 0.198 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.908 54.840 0.113 0.000 0.813 290 L CB 0.000 42.083 42.059 0.040 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502