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 2haf_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDIEVGHSMN LTNHFLVAMP SMKDPYFKRS VIYICEHNQD GAMGLMINAP DATA SEQUENCE IDITVGGMLK QVDIEPAYPQ SHQENLKKPV FNGGPVSEDR GFILHRPRDH DATA SEQUENCE YESSMKMTDD IAVTTSKDIL TVLGTEAEPE GYIVALGYSG WSAGQLEVEL DATA SEQUENCE TENSWLTIEA DPELIFNTPV HEKWQKAIQK LGISP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.018 0.000 1.055 8 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 8 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 9 D N 1.320 121.710 120.400 -0.017 0.000 2.346 9 D HA 0.270 4.807 4.640 -0.172 0.000 0.206 9 D C 0.310 176.598 176.300 -0.020 0.000 1.001 9 D CA 0.437 54.428 54.000 -0.016 0.000 0.871 9 D CB 0.341 41.133 40.800 -0.013 0.000 0.943 9 D HN 0.402 nan 8.370 nan 0.000 0.518 10 I N 2.397 122.952 120.570 -0.024 0.000 2.308 10 I HA 0.078 4.145 4.170 -0.172 0.000 0.293 10 I C 0.330 176.424 176.117 -0.039 0.000 1.078 10 I CA 0.064 61.346 61.300 -0.029 0.000 1.292 10 I CB 0.496 38.479 38.000 -0.028 0.000 1.423 10 I HN -0.294 nan 8.210 nan 0.000 0.493 11 E N 4.767 124.943 120.200 -0.040 0.000 2.212 11 E HA 0.460 4.707 4.350 -0.172 0.000 0.270 11 E C -0.024 176.541 176.600 -0.058 0.000 0.956 11 E CA -0.615 55.753 56.400 -0.052 0.000 0.825 11 E CB 2.824 32.500 29.700 -0.040 0.000 1.167 11 E HN 0.348 nan 8.360 nan 0.000 0.400 12 V N 0.466 120.331 119.914 -0.081 0.000 3.264 12 V HA 0.229 4.245 4.120 -0.172 0.000 0.262 12 V C 0.327 176.371 176.094 -0.082 0.000 1.616 12 V CA 0.256 62.510 62.300 -0.076 0.000 1.033 12 V CB 0.844 32.618 31.823 -0.081 0.000 0.865 12 V HN 0.953 nan 8.190 nan 0.000 0.420 13 G N 1.211 109.941 108.800 -0.117 0.000 3.138 13 G HA2 -0.231 3.626 3.960 -0.172 0.000 0.685 13 G HA3 -0.231 3.626 3.960 -0.172 0.000 0.685 13 G C 0.036 174.898 174.900 -0.064 0.000 0.995 13 G CA 0.436 45.495 45.100 -0.068 0.000 0.849 13 G HN 0.629 nan 8.290 nan 0.000 0.537 14 H N 2.130 121.184 119.070 -0.026 0.000 2.489 14 H HA 0.146 4.598 4.556 -0.172 0.000 0.295 14 H C 2.430 177.738 175.328 -0.033 0.000 1.082 14 H CA 2.078 58.112 56.048 -0.025 0.000 1.295 14 H CB -0.418 29.333 29.762 -0.019 0.000 1.380 14 H HN 1.997 nan 8.280 nan 0.000 0.548 15 S N -0.094 115.670 115.700 0.107 0.000 2.962 15 S HA -0.357 4.010 4.470 -0.172 0.000 0.632 15 S C 1.182 175.785 174.600 0.004 0.000 3.058 15 S CA 2.257 60.467 58.200 0.016 0.000 3.371 15 S CB -0.585 62.599 63.200 -0.026 0.000 0.324 15 S HN 0.785 nan 8.310 nan 0.000 1.722 16 M N -1.423 118.154 119.600 -0.038 0.000 1.418 16 M HA 0.235 4.612 4.480 -0.172 0.000 0.178 16 M C -0.147 176.090 176.300 -0.105 0.000 0.893 16 M CA 1.374 56.648 55.300 -0.043 0.000 0.713 16 M CB -2.031 30.559 32.600 -0.016 0.000 1.690 16 M HN 1.938 nan 8.290 nan 0.000 0.655 17 N N 2.246 120.882 118.700 -0.108 0.000 2.513 17 N HA -0.139 4.497 4.740 -0.172 0.000 0.300 17 N C -0.634 174.762 175.510 -0.191 0.000 1.359 17 N CA 0.532 53.506 53.050 -0.126 0.000 0.673 17 N CB -0.238 38.142 38.487 -0.178 0.000 0.980 17 N HN 0.494 nan 8.380 nan 0.000 0.515 18 L N 1.963 123.221 121.223 0.057 0.000 2.672 18 L HA 0.148 4.384 4.340 -0.172 0.000 0.236 18 L C 1.306 177.964 176.870 -0.354 0.000 1.186 18 L CA 0.576 55.187 54.840 -0.383 0.000 0.977 18 L CB -1.228 40.562 42.059 -0.448 0.000 1.203 18 L HN 0.721 nan 8.230 nan 0.000 0.448 19 T N -3.492 110.912 114.554 -0.250 0.000 2.899 19 T HA 0.205 4.452 4.350 -0.172 0.000 0.295 19 T C 1.011 175.568 174.700 -0.239 0.000 1.033 19 T CA -0.190 61.773 62.100 -0.227 0.000 1.084 19 T CB 0.667 69.461 68.868 -0.122 0.000 0.979 19 T HN 0.284 nan 8.240 nan 0.000 0.532 20 N N 1.000 119.478 118.700 -0.369 0.000 2.725 20 N HA -0.207 4.429 4.740 -0.172 0.000 0.249 20 N C -1.269 174.143 175.510 -0.163 0.000 1.103 20 N CA 1.065 53.935 53.050 -0.300 0.000 0.707 20 N CB -1.955 36.531 38.487 -0.001 0.000 1.043 20 N HN 0.870 nan 8.380 nan 0.000 0.553 21 H N -0.825 117.904 119.070 -0.568 0.000 2.747 21 H HA 0.568 5.019 4.556 -0.174 0.000 0.371 21 H C -0.665 174.432 175.328 -0.386 0.000 1.161 21 H CA -0.472 55.331 56.048 -0.407 0.000 1.167 21 H CB 0.538 30.139 29.762 -0.269 0.000 1.732 21 H HN -0.001 nan 8.280 nan 0.000 0.544 22 F N 1.673 121.570 119.950 -0.088 0.000 2.404 22 F HA 0.326 4.747 4.527 -0.176 0.000 0.339 22 F C -0.003 175.754 175.800 -0.072 0.000 1.105 22 F CA -0.687 57.284 58.000 -0.049 0.000 1.087 22 F CB 0.763 39.761 39.000 -0.004 0.000 1.143 22 F HN 0.170 nan 8.300 nan 0.000 0.491 23 L N 4.167 125.467 121.223 0.130 0.000 2.272 23 L HA 0.483 4.719 4.340 -0.172 0.000 0.289 23 L C -0.822 176.235 176.870 0.312 0.000 1.032 23 L CA -0.846 53.996 54.840 0.005 0.000 0.810 23 L CB 1.366 43.101 42.059 -0.540 0.000 1.205 23 L HN 0.231 nan 8.230 nan 0.000 0.422 24 V N 3.515 123.654 119.914 0.375 0.000 2.333 24 V HA 0.365 4.382 4.120 -0.172 0.000 0.274 24 V C 0.717 177.122 176.094 0.518 0.000 1.028 24 V CA -0.770 61.759 62.300 0.382 0.000 0.851 24 V CB 1.337 33.232 31.823 0.119 0.000 1.000 24 V HN 0.876 nan 8.190 nan 0.000 0.456 25 A N 6.504 129.666 122.820 0.570 0.000 2.565 25 A HA 0.364 4.581 4.320 -0.172 0.000 0.237 25 A C -0.033 177.725 177.584 0.291 0.000 1.053 25 A CA 0.325 52.455 52.037 0.155 0.000 0.755 25 A CB 0.048 19.081 19.000 0.055 0.000 0.980 25 A HN 0.934 nan 8.150 nan 0.000 0.506 26 M N 3.856 123.482 119.600 0.044 0.000 2.537 26 M HA 0.412 4.789 4.480 -0.172 0.000 0.324 26 M C -1.866 174.484 176.300 0.083 0.000 1.187 26 M CA -2.084 53.287 55.300 0.117 0.000 0.993 26 M CB 1.872 34.495 32.600 0.038 0.000 1.666 26 M HN 0.360 nan 8.290 nan 0.000 0.461 27 P HA -0.180 nan 4.420 nan 0.000 0.220 27 P C 0.156 177.459 177.300 0.006 0.000 1.155 27 P CA 1.556 64.704 63.100 0.080 0.000 0.880 27 P CB -0.072 31.686 31.700 0.097 0.000 0.790 28 S N -1.598 114.099 115.700 -0.005 0.000 3.697 28 S HA 0.347 4.713 4.470 -0.172 0.000 0.207 28 S C 0.188 174.745 174.600 -0.071 0.000 1.459 28 S CA -0.576 57.607 58.200 -0.028 0.000 1.122 28 S CB -1.163 62.028 63.200 -0.014 0.000 1.311 28 S HN -0.096 nan 8.310 nan 0.000 0.487 29 M N 2.093 121.634 119.600 -0.099 0.000 2.238 29 M HA 0.629 5.005 4.480 -0.172 0.000 0.350 29 M C 0.493 176.741 176.300 -0.086 0.000 1.138 29 M CA -0.125 55.075 55.300 -0.167 0.000 1.040 29 M CB 1.146 33.606 32.600 -0.233 0.000 1.639 29 M HN 0.311 nan 8.290 nan 0.000 0.451 30 K N 2.244 122.612 120.400 -0.054 0.000 2.035 30 K HA 0.104 4.320 4.320 -0.172 0.000 0.213 30 K C 0.353 176.983 176.600 0.050 0.000 1.027 30 K CA 1.262 57.553 56.287 0.006 0.000 0.950 30 K CB -1.300 31.218 32.500 0.029 0.000 0.790 30 K HN 0.816 nan 8.250 nan 0.000 0.448 31 D N 1.619 122.096 120.400 0.130 0.000 2.999 31 D HA -0.010 4.527 4.640 -0.172 0.000 0.276 31 D C -1.738 174.655 176.300 0.155 0.000 1.481 31 D CA -1.235 52.884 54.000 0.198 0.000 1.095 31 D CB 0.574 41.640 40.800 0.443 0.000 1.165 31 D HN 0.133 nan 8.370 nan 0.000 0.599 32 P HA -0.223 nan 4.420 nan 0.000 0.218 32 P C 1.128 178.414 177.300 -0.023 0.000 1.147 32 P CA 0.952 64.054 63.100 0.004 0.000 0.827 32 P CB -0.069 31.625 31.700 -0.009 0.000 0.778 33 Y N -0.767 119.415 120.300 -0.197 0.000 2.193 33 Y HA -0.197 4.330 4.550 -0.039 0.000 0.285 33 Y C 1.595 177.226 175.900 -0.448 0.000 1.166 33 Y CA 1.688 59.552 58.100 -0.393 0.000 1.181 33 Y CB -0.731 37.348 38.460 -0.636 0.000 0.976 33 Y HN -0.094 nan 8.280 nan 0.000 0.520 34 F N 0.024 120.073 119.950 0.164 0.000 2.693 34 F HA 0.242 4.615 4.527 -0.257 0.000 0.303 34 F C 1.309 177.061 175.800 -0.080 0.000 1.097 34 F CA 0.149 58.211 58.000 0.103 0.000 1.330 34 F CB -0.662 38.465 39.000 0.211 0.000 1.067 34 F HN -0.192 nan 8.300 nan 0.000 0.565 35 K N 1.694 122.084 120.400 -0.016 0.000 2.366 35 K HA 0.110 4.327 4.320 -0.172 0.000 0.279 35 K C 0.891 177.332 176.600 -0.265 0.000 1.098 35 K CA -0.184 56.018 56.287 -0.142 0.000 1.087 35 K CB -0.926 31.484 32.500 -0.150 0.000 0.901 35 K HN 0.477 nan 8.250 nan 0.000 0.463 36 R N 0.032 120.291 120.500 -0.402 0.000 3.322 36 R HA -0.124 4.113 4.340 -0.172 0.000 0.266 36 R C -0.119 175.961 176.300 -0.366 0.000 1.072 36 R CA 0.855 56.412 56.100 -0.905 0.000 0.715 36 R CB -2.754 26.837 30.300 -1.183 0.000 1.199 36 R HN 1.095 nan 8.270 nan 0.000 0.421 37 S N -1.516 114.226 115.700 0.071 0.000 2.651 37 S HA 0.772 5.138 4.470 -0.172 0.000 0.291 37 S C 0.249 175.125 174.600 0.460 0.000 1.141 37 S CA -0.831 57.545 58.200 0.295 0.000 1.027 37 S CB 3.132 66.619 63.200 0.478 0.000 1.043 37 S HN 0.059 nan 8.310 nan 0.000 0.530 38 V N 1.980 122.099 119.914 0.341 0.000 2.531 38 V HA 0.504 4.521 4.120 -0.172 0.000 0.301 38 V C -0.760 175.471 176.094 0.228 0.000 1.034 38 V CA -0.590 61.845 62.300 0.225 0.000 0.865 38 V CB 1.264 33.059 31.823 -0.046 0.000 0.995 38 V HN 0.891 nan 8.190 nan 0.000 0.424 39 I N 4.505 125.235 120.570 0.268 0.000 2.436 39 I HA 0.386 4.453 4.170 -0.172 0.000 0.289 39 I C -1.071 175.262 176.117 0.361 0.000 1.010 39 I CA -0.787 60.679 61.300 0.277 0.000 1.098 39 I CB 1.928 40.040 38.000 0.188 0.000 1.266 39 I HN 0.623 nan 8.210 nan 0.000 0.434 40 Y N 7.226 127.695 120.300 0.281 0.000 2.365 40 Y HA 0.347 4.793 4.550 -0.174 0.000 0.340 40 Y C -0.132 175.817 175.900 0.081 0.000 1.016 40 Y CA -0.597 57.638 58.100 0.225 0.000 1.196 40 Y CB 0.578 39.141 38.460 0.172 0.000 1.167 40 Y HN 0.318 nan 8.280 nan 0.000 0.509 41 I N 7.287 127.552 120.570 -0.508 0.000 2.337 41 I HA -0.021 4.046 4.170 -0.172 0.000 0.291 41 I C 0.676 176.497 176.117 -0.495 0.000 1.046 41 I CA -0.120 60.943 61.300 -0.395 0.000 1.324 41 I CB 0.102 37.864 38.000 -0.396 0.000 1.409 41 I HN 0.925 nan 8.210 nan 0.000 0.494 42 C N 4.099 123.294 119.300 -0.175 0.000 2.602 42 C HA 0.081 4.438 4.460 -0.172 0.000 0.282 42 C C 1.269 176.231 174.990 -0.045 0.000 1.313 42 C CA 0.151 59.138 59.018 -0.053 0.000 1.699 42 C CB -0.113 27.659 27.740 0.053 0.000 2.124 42 C HN 0.740 nan 8.230 nan 0.000 0.509 43 E N -0.282 119.908 120.200 -0.018 0.000 2.212 43 E HA 0.334 4.581 4.350 -0.172 0.000 0.268 43 E C -1.018 175.622 176.600 0.068 0.000 0.902 43 E CA -0.267 56.141 56.400 0.013 0.000 0.779 43 E CB 0.815 30.525 29.700 0.017 0.000 1.172 43 E HN 0.614 nan 8.360 nan 0.000 0.409 44 H N 3.998 123.020 119.070 -0.080 0.000 2.750 44 H HA 0.167 4.621 4.556 -0.170 0.000 0.261 44 H C -1.132 174.149 175.328 -0.078 0.000 1.387 44 H CA -0.590 55.400 56.048 -0.096 0.000 1.557 44 H CB 0.152 29.815 29.762 -0.165 0.000 1.756 44 H HN 0.602 nan 8.280 nan 0.000 0.580 45 N N 0.544 119.230 118.700 -0.022 0.000 2.992 45 N HA 0.176 4.813 4.740 -0.172 0.000 0.338 45 N C 0.722 176.185 175.510 -0.078 0.000 1.376 45 N CA -0.013 52.979 53.050 -0.097 0.000 0.778 45 N CB 0.028 38.493 38.487 -0.037 0.000 1.232 45 N HN 0.329 nan 8.380 nan 0.000 0.581 46 Q N -1.088 118.679 119.800 -0.054 0.000 2.225 46 Q HA 0.235 4.472 4.340 -0.172 0.000 0.222 46 Q C -0.475 175.530 176.000 0.009 0.000 0.887 46 Q CA 0.252 56.038 55.803 -0.029 0.000 0.958 46 Q CB -0.861 27.856 28.738 -0.036 0.000 1.058 46 Q HN 0.614 nan 8.270 nan 0.000 0.459 47 D N -0.866 119.552 120.400 0.029 0.000 2.563 47 D HA 0.399 4.935 4.640 -0.172 0.000 0.237 47 D C 0.728 177.074 176.300 0.077 0.000 1.282 47 D CA 0.745 54.772 54.000 0.045 0.000 0.816 47 D CB 1.016 41.838 40.800 0.037 0.000 1.066 47 D HN 0.621 nan 8.370 nan 0.000 0.501 48 G N 0.829 109.690 108.800 0.102 0.000 2.362 48 G HA2 0.319 4.176 3.960 -0.172 0.000 0.517 48 G HA3 0.319 4.176 3.960 -0.172 0.000 0.517 48 G C -1.378 173.639 174.900 0.194 0.000 1.256 48 G CA -0.386 44.809 45.100 0.157 0.000 1.027 48 G HN 0.413 nan 8.290 nan 0.000 0.491 49 A N -0.788 122.189 122.820 0.263 0.000 2.515 49 A HA 0.925 5.142 4.320 -0.172 0.000 0.296 49 A C -0.431 177.361 177.584 0.347 0.000 1.094 49 A CA -0.013 52.178 52.037 0.257 0.000 0.718 49 A CB 2.087 21.148 19.000 0.102 0.000 1.307 49 A HN 1.853 nan 8.150 nan 0.000 0.408 50 M N 2.172 121.912 119.600 0.234 0.000 2.165 50 M HA 0.546 4.922 4.480 -0.172 0.000 0.283 50 M C -0.553 175.852 176.300 0.176 0.000 0.978 50 M CA -0.099 55.316 55.300 0.193 0.000 0.948 50 M CB 1.026 33.610 32.600 -0.026 0.000 1.599 50 M HN 1.072 nan 8.290 nan 0.000 0.450 51 G N 4.326 113.303 108.800 0.295 0.000 2.658 51 G HA2 0.801 4.658 3.960 -0.172 0.000 0.292 51 G HA3 0.801 4.658 3.960 -0.172 0.000 0.292 51 G C -1.981 173.043 174.900 0.206 0.000 1.320 51 G CA -0.660 44.583 45.100 0.238 0.000 0.933 51 G HN 0.668 nan 8.290 nan 0.000 0.476 52 L N 1.126 122.481 121.223 0.220 0.000 2.349 52 L HA 0.421 4.658 4.340 -0.172 0.000 0.278 52 L C 0.339 177.350 176.870 0.234 0.000 0.996 52 L CA -0.585 54.371 54.840 0.194 0.000 0.825 52 L CB 2.073 44.231 42.059 0.165 0.000 1.243 52 L HN 0.368 nan 8.230 nan 0.000 0.412 53 M N 4.344 124.088 119.600 0.240 0.000 2.245 53 M HA 0.147 4.524 4.480 -0.172 0.000 0.344 53 M C 0.978 177.369 176.300 0.151 0.000 1.170 53 M CA 0.456 55.905 55.300 0.249 0.000 1.135 53 M CB 0.847 33.609 32.600 0.270 0.000 1.574 53 M HN 0.652 nan 8.290 nan 0.000 0.452 54 I N 0.079 120.705 120.570 0.094 0.000 4.081 54 I HA 0.207 4.274 4.170 -0.172 0.000 0.333 54 I C 0.419 176.510 176.117 -0.045 0.000 1.413 54 I CA -0.198 61.054 61.300 -0.081 0.000 1.110 54 I CB 0.009 37.931 38.000 -0.131 0.000 1.082 54 I HN 0.676 nan 8.210 nan 0.000 0.402 55 N N 1.875 120.661 118.700 0.143 0.000 2.307 55 N HA 0.282 4.918 4.740 -0.172 0.000 0.248 55 N C -0.236 175.414 175.510 0.234 0.000 1.322 55 N CA -0.092 53.090 53.050 0.219 0.000 0.861 55 N CB 0.676 39.237 38.487 0.123 0.000 1.303 55 N HN 0.254 nan 8.380 nan 0.000 0.498 56 A N 1.662 124.654 122.820 0.288 0.000 2.801 56 A HA 0.495 4.712 4.320 -0.172 0.000 0.344 56 A C -2.568 175.077 177.584 0.102 0.000 1.322 56 A CA -1.254 50.855 52.037 0.122 0.000 0.913 56 A CB 0.609 19.623 19.000 0.024 0.000 1.140 56 A HN 0.146 nan 8.150 nan 0.000 0.487 57 P HA 0.442 nan 4.420 nan 0.000 0.274 57 P C -0.193 176.973 177.300 -0.223 0.000 1.231 57 P CA 0.059 62.911 63.100 -0.414 0.000 0.790 57 P CB 1.231 32.659 31.700 -0.454 0.000 0.951 58 I N -1.886 118.552 120.570 -0.220 0.000 3.264 58 I HA 0.449 4.515 4.170 -0.172 0.000 0.309 58 I C 0.518 176.572 176.117 -0.104 0.000 1.099 58 I CA -0.951 60.280 61.300 -0.116 0.000 0.989 58 I CB 1.105 39.071 38.000 -0.057 0.000 1.250 58 I HN 0.016 nan 8.210 nan 0.000 0.478 59 D N 1.486 121.847 120.400 -0.065 0.000 2.348 59 D HA 0.227 4.763 4.640 -0.172 0.000 0.248 59 D C -0.148 176.130 176.300 -0.037 0.000 1.142 59 D CA 0.686 54.656 54.000 -0.050 0.000 0.904 59 D CB 0.040 40.819 40.800 -0.036 0.000 0.901 59 D HN 0.214 nan 8.370 nan 0.000 0.523 60 I N -0.060 120.487 120.570 -0.038 0.000 2.545 60 I HA 0.112 4.179 4.170 -0.172 0.000 0.292 60 I C 0.689 176.795 176.117 -0.018 0.000 1.040 60 I CA -0.519 60.772 61.300 -0.016 0.000 1.068 60 I CB 1.791 39.794 38.000 0.006 0.000 1.251 60 I HN -0.302 nan 8.210 nan 0.000 0.424 61 T N 3.229 117.782 114.554 -0.001 0.000 2.902 61 T HA 0.394 4.640 4.350 -0.172 0.000 0.280 61 T C 1.351 176.079 174.700 0.047 0.000 0.992 61 T CA -0.386 61.721 62.100 0.012 0.000 1.015 61 T CB 1.396 70.273 68.868 0.014 0.000 1.044 61 T HN 0.289 nan 8.240 nan 0.000 0.520 62 V N 3.395 123.356 119.914 0.080 0.000 2.287 62 V HA -0.040 3.977 4.120 -0.172 0.000 0.248 62 V C 2.775 178.925 176.094 0.092 0.000 1.053 62 V CA 2.486 64.861 62.300 0.126 0.000 1.027 62 V CB -1.238 30.707 31.823 0.203 0.000 0.646 62 V HN 1.050 nan 8.190 nan 0.000 0.447 63 G N -0.361 108.485 108.800 0.077 0.000 2.448 63 G HA2 -0.114 3.743 3.960 -0.172 0.000 0.219 63 G HA3 -0.114 3.743 3.960 -0.172 0.000 0.219 63 G C 1.580 176.503 174.900 0.039 0.000 1.127 63 G CA 0.903 46.036 45.100 0.055 0.000 0.766 63 G HN 0.595 nan 8.290 nan 0.000 0.552 64 G N 1.564 110.386 108.800 0.037 0.000 2.459 64 G HA2 -0.209 3.647 3.960 -0.172 0.000 0.217 64 G HA3 -0.209 3.647 3.960 -0.172 0.000 0.217 64 G C 1.807 176.723 174.900 0.026 0.000 1.183 64 G CA 1.701 46.817 45.100 0.026 0.000 0.776 64 G HN 0.597 nan 8.290 nan 0.000 0.552 65 M N -0.689 118.932 119.600 0.035 0.000 2.492 65 M HA 0.381 4.758 4.480 -0.172 0.000 0.262 65 M C 1.944 178.259 176.300 0.025 0.000 1.090 65 M CA 0.989 56.309 55.300 0.033 0.000 1.110 65 M CB -0.377 32.252 32.600 0.047 0.000 1.407 65 M HN 0.037 nan 8.290 nan 0.000 0.470 66 L N 0.903 122.142 121.223 0.026 0.000 2.056 66 L HA -0.024 4.213 4.340 -0.172 0.000 0.207 66 L C 2.569 179.442 176.870 0.005 0.000 1.078 66 L CA 1.915 56.762 54.840 0.012 0.000 0.749 66 L CB -0.968 41.100 42.059 0.015 0.000 0.901 66 L HN 0.586 nan 8.230 nan 0.000 0.433 67 K N -1.094 119.313 120.400 0.011 0.000 2.103 67 K HA -0.212 4.005 4.320 -0.172 0.000 0.204 67 K C 2.133 178.736 176.600 0.005 0.000 1.052 67 K CA 1.316 57.607 56.287 0.007 0.000 0.945 67 K CB -0.040 32.465 32.500 0.010 0.000 0.722 67 K HN 0.405 nan 8.250 nan 0.000 0.443 68 Q N 0.315 120.121 119.800 0.009 0.000 2.016 68 Q HA -0.111 4.125 4.340 -0.172 0.000 0.200 68 Q C 1.687 177.690 176.000 0.005 0.000 0.978 68 Q CA 1.818 57.626 55.803 0.008 0.000 0.833 68 Q CB 0.066 28.811 28.738 0.013 0.000 0.895 68 Q HN 0.200 nan 8.270 nan 0.000 0.427 69 V N 1.444 121.360 119.914 0.004 0.000 3.241 69 V HA -0.142 3.875 4.120 -0.172 0.000 0.269 69 V C 0.188 176.277 176.094 -0.008 0.000 1.151 69 V CA 1.216 63.514 62.300 -0.002 0.000 1.158 69 V CB -1.093 30.726 31.823 -0.006 0.000 0.764 69 V HN 0.692 nan 8.190 nan 0.000 0.508 70 D N 0.124 120.520 120.400 -0.006 0.000 2.746 70 D HA -0.188 4.349 4.640 -0.172 0.000 0.241 70 D C -0.447 175.843 176.300 -0.017 0.000 1.140 70 D CA 0.231 54.225 54.000 -0.010 0.000 0.707 70 D CB -0.832 39.963 40.800 -0.008 0.000 1.034 70 D HN 0.203 nan 8.370 nan 0.000 0.423 71 I N 2.186 122.744 120.570 -0.021 0.000 2.325 71 I HA 0.120 4.187 4.170 -0.172 0.000 0.291 71 I C 0.921 177.015 176.117 -0.037 0.000 1.019 71 I CA -0.399 60.880 61.300 -0.033 0.000 1.302 71 I CB 0.942 38.917 38.000 -0.042 0.000 1.401 71 I HN 0.303 nan 8.210 nan 0.000 0.485 72 E N 9.200 129.375 120.200 -0.042 0.000 2.166 72 E HA 0.291 4.537 4.350 -0.172 0.000 0.279 72 E C -2.367 174.192 176.600 -0.069 0.000 1.095 72 E CA -1.593 54.779 56.400 -0.046 0.000 0.888 72 E CB 0.194 29.869 29.700 -0.042 0.000 1.041 72 E HN 0.308 nan 8.360 nan 0.000 0.414 73 P HA -0.076 nan 4.420 nan 0.000 0.266 73 P C 0.065 177.274 177.300 -0.152 0.000 1.195 73 P CA 0.084 63.127 63.100 -0.095 0.000 0.768 73 P CB 1.485 33.151 31.700 -0.056 0.000 0.838 74 A N 3.239 125.895 122.820 -0.273 0.000 1.872 74 A HA -0.010 4.207 4.320 -0.172 0.000 0.214 74 A C 0.672 177.935 177.584 -0.535 0.000 1.187 74 A CA 1.126 52.860 52.037 -0.505 0.000 0.614 74 A CB -0.827 17.674 19.000 -0.832 0.000 0.826 74 A HN 0.641 nan 8.150 nan 0.000 0.442 75 Y N -1.274 119.007 120.300 -0.032 0.000 2.587 75 Y HA 0.501 4.947 4.550 -0.172 0.000 0.337 75 Y C -2.348 173.531 175.900 -0.034 0.000 1.065 75 Y CA -2.913 55.168 58.100 -0.033 0.000 1.126 75 Y CB 0.527 38.962 38.460 -0.043 0.000 1.279 75 Y HN -0.046 nan 8.280 nan 0.000 0.489 76 P HA 0.011 nan 4.420 nan 0.000 0.265 76 P C -1.220 176.112 177.300 0.052 0.000 1.193 76 P CA 0.065 63.208 63.100 0.071 0.000 0.765 76 P CB 0.363 32.099 31.700 0.059 0.000 0.823 77 Q N 1.421 121.241 119.800 0.033 0.000 2.844 77 Q HA 0.066 4.303 4.340 -0.172 0.000 0.235 77 Q C 1.041 177.067 176.000 0.043 0.000 1.336 77 Q CA -0.139 55.677 55.803 0.022 0.000 1.026 77 Q CB -0.050 28.704 28.738 0.027 0.000 1.513 77 Q HN 0.510 nan 8.270 nan 0.000 0.577 78 S N 0.125 115.847 115.700 0.037 0.000 2.383 78 S HA -0.209 4.158 4.470 -0.172 0.000 0.227 78 S C 1.305 176.017 174.600 0.186 0.000 1.026 78 S CA 0.847 59.101 58.200 0.091 0.000 0.981 78 S CB -0.296 62.958 63.200 0.089 0.000 0.818 78 S HN 0.673 nan 8.310 nan 0.000 0.472 79 H N 1.441 120.541 119.070 0.050 0.000 2.251 79 H HA -0.133 4.319 4.556 -0.173 0.000 0.294 79 H C 1.419 176.775 175.328 0.048 0.000 1.078 79 H CA 1.221 57.300 56.048 0.052 0.000 1.246 79 H CB -0.114 29.690 29.762 0.071 0.000 1.358 79 H HN 0.279 nan 8.280 nan 0.000 0.488 80 Q N -1.179 118.736 119.800 0.193 0.000 2.181 80 Q HA -0.304 3.933 4.340 -0.172 0.000 0.148 80 Q C 1.602 177.655 176.000 0.089 0.000 1.049 80 Q CA 2.057 57.928 55.803 0.113 0.000 1.352 80 Q CB -1.158 27.629 28.738 0.082 0.000 1.359 80 Q HN 0.475 nan 8.270 nan 0.000 0.917 81 E N 0.730 120.977 120.200 0.080 0.000 2.033 81 E HA 0.013 4.260 4.350 -0.172 0.000 0.189 81 E C 1.399 178.032 176.600 0.054 0.000 0.979 81 E CA 1.382 57.809 56.400 0.045 0.000 0.802 81 E CB -0.097 29.610 29.700 0.012 0.000 0.763 81 E HN 0.470 nan 8.360 nan 0.000 0.449 82 N N 0.337 119.080 118.700 0.072 0.000 2.520 82 N HA -0.121 4.515 4.740 -0.172 0.000 0.185 82 N C 1.372 176.954 175.510 0.119 0.000 1.068 82 N CA 0.345 53.441 53.050 0.077 0.000 0.911 82 N CB -0.009 38.539 38.487 0.101 0.000 0.961 82 N HN 0.143 nan 8.380 nan 0.000 0.446 83 L N 0.881 122.184 121.223 0.133 0.000 2.478 83 L HA 0.053 4.290 4.340 -0.172 0.000 0.223 83 L C 1.594 178.517 176.870 0.088 0.000 1.140 83 L CA 1.235 56.153 54.840 0.130 0.000 0.842 83 L CB -0.018 42.111 42.059 0.115 0.000 0.953 83 L HN -0.063 nan 8.230 nan 0.000 0.452 84 K N -0.948 119.491 120.400 0.066 0.000 2.367 84 K HA 0.079 4.296 4.320 -0.172 0.000 0.194 84 K C 0.447 177.064 176.600 0.028 0.000 1.027 84 K CA -0.086 56.225 56.287 0.041 0.000 1.075 84 K CB 0.406 32.924 32.500 0.031 0.000 0.845 84 K HN 0.213 nan 8.250 nan 0.000 0.529 85 K N 2.092 122.515 120.400 0.037 0.000 2.286 85 K HA 0.053 4.270 4.320 -0.172 0.000 0.256 85 K C -2.401 174.197 176.600 -0.002 0.000 0.999 85 K CA -1.295 55.004 56.287 0.020 0.000 0.908 85 K CB 0.044 32.563 32.500 0.032 0.000 0.981 85 K HN -0.052 nan 8.250 nan 0.000 0.500 86 P HA 0.097 nan 4.420 nan 0.000 0.281 86 P C -0.612 176.549 177.300 -0.233 0.000 1.249 86 P CA -0.364 62.615 63.100 -0.201 0.000 0.810 86 P CB 0.946 32.431 31.700 -0.358 0.000 1.008 87 V N 2.770 122.591 119.914 -0.154 0.000 2.743 87 V HA 0.301 4.318 4.120 -0.172 0.000 0.301 87 V C 0.239 176.246 176.094 -0.144 0.000 1.057 87 V CA -0.074 62.244 62.300 0.030 0.000 1.006 87 V CB 0.160 32.035 31.823 0.087 0.000 1.024 87 V HN 0.368 nan 8.190 nan 0.000 0.473 88 F N 1.538 121.545 119.950 0.094 0.000 2.507 88 F HA 0.438 4.859 4.527 -0.177 0.000 0.327 88 F C 0.321 176.176 175.800 0.092 0.000 1.068 88 F CA -1.167 56.881 58.000 0.081 0.000 0.965 88 F CB 1.065 40.117 39.000 0.088 0.000 1.192 88 F HN 0.457 nan 8.300 nan 0.000 0.476 89 N N 0.352 119.193 118.700 0.234 0.000 2.408 89 N HA 0.294 4.931 4.740 -0.172 0.000 0.257 89 N C 0.732 176.368 175.510 0.210 0.000 1.064 89 N CA -0.009 53.144 53.050 0.171 0.000 0.952 89 N CB 1.399 39.927 38.487 0.069 0.000 1.093 89 N HN 0.732 nan 8.380 nan 0.000 0.490 90 G N 1.559 110.489 108.800 0.217 0.000 2.777 90 G HA2 0.414 4.271 3.960 -0.172 0.000 0.211 90 G HA3 0.414 4.271 3.960 -0.172 0.000 0.211 90 G C 0.483 175.494 174.900 0.184 0.000 1.149 90 G CA 0.292 45.508 45.100 0.194 0.000 0.785 90 G HN 0.900 nan 8.290 nan 0.000 0.536 91 G N -1.064 107.846 108.800 0.182 0.000 2.321 91 G HA2 0.371 4.227 3.960 -0.172 0.000 0.298 91 G HA3 0.371 4.227 3.960 -0.172 0.000 0.298 91 G C -2.496 172.448 174.900 0.073 0.000 1.385 91 G CA 0.037 45.248 45.100 0.186 0.000 0.856 91 G HN -0.160 nan 8.290 nan 0.000 0.584 92 P HA 0.085 nan 4.420 nan 0.000 0.224 92 P C 0.859 178.001 177.300 -0.262 0.000 1.157 92 P CA 0.625 63.553 63.100 -0.287 0.000 0.799 92 P CB 0.248 31.573 31.700 -0.625 0.000 0.809 93 V N 0.671 120.342 119.914 -0.404 0.000 2.686 93 V HA 0.130 4.147 4.120 -0.172 0.000 0.295 93 V C 1.014 176.884 176.094 -0.374 0.000 1.055 93 V CA -0.191 61.808 62.300 -0.502 0.000 1.050 93 V CB -0.020 31.244 31.823 -0.931 0.000 0.984 93 V HN 0.098 nan 8.190 nan 0.000 0.482 94 S N 2.613 118.239 115.700 -0.124 0.000 3.447 94 S HA -0.172 4.195 4.470 -0.172 0.000 0.371 94 S C 1.224 175.915 174.600 0.153 0.000 0.951 94 S CA 0.884 59.139 58.200 0.092 0.000 1.269 94 S CB -0.880 62.511 63.200 0.318 0.000 0.919 94 S HN 0.939 nan 8.310 nan 0.000 0.516 95 E N 0.746 120.992 120.200 0.077 0.000 2.463 95 E HA -0.174 4.073 4.350 -0.172 0.000 0.201 95 E C 1.571 178.243 176.600 0.121 0.000 1.045 95 E CA 1.116 57.578 56.400 0.103 0.000 0.872 95 E CB -0.077 29.657 29.700 0.058 0.000 0.797 95 E HN 0.887 nan 8.360 nan 0.000 0.538 96 D N 0.097 120.564 120.400 0.111 0.000 2.339 96 D HA -0.033 4.503 4.640 -0.172 0.000 0.217 96 D C 0.586 176.941 176.300 0.092 0.000 1.050 96 D CA 0.052 54.103 54.000 0.086 0.000 0.856 96 D CB 0.190 41.026 40.800 0.059 0.000 0.922 96 D HN -0.087 nan 8.370 nan 0.000 0.518 97 R N 0.405 120.999 120.500 0.156 0.000 2.540 97 R HA 0.627 4.864 4.340 -0.172 0.000 0.287 97 R C 0.328 176.668 176.300 0.066 0.000 0.980 97 R CA -0.597 55.550 56.100 0.079 0.000 0.966 97 R CB 1.923 32.298 30.300 0.125 0.000 1.106 97 R HN 0.041 nan 8.270 nan 0.000 0.480 98 G N 1.706 110.394 108.800 -0.188 0.000 2.388 98 G HA2 0.638 4.495 3.960 -0.172 0.000 0.330 98 G HA3 0.638 4.495 3.960 -0.172 0.000 0.330 98 G C -1.127 173.493 174.900 -0.467 0.000 1.142 98 G CA -0.407 44.628 45.100 -0.109 0.000 0.908 98 G HN 0.335 nan 8.290 nan 0.000 0.473 99 F N 1.666 121.683 119.950 0.111 0.000 2.539 99 F HA 0.442 4.871 4.527 -0.164 0.000 0.318 99 F C -0.268 175.601 175.800 0.115 0.000 1.135 99 F CA -1.080 56.981 58.000 0.101 0.000 0.915 99 F CB 2.426 41.498 39.000 0.119 0.000 1.176 99 F HN 0.086 nan 8.300 nan 0.000 0.440 100 I N 4.934 125.635 120.570 0.218 0.000 2.354 100 I HA 0.263 4.330 4.170 -0.172 0.000 0.286 100 I C -0.752 175.505 176.117 0.234 0.000 1.007 100 I CA -0.733 60.704 61.300 0.227 0.000 1.167 100 I CB 1.252 39.335 38.000 0.137 0.000 1.320 100 I HN 0.395 nan 8.210 nan 0.000 0.458 101 L N 9.339 130.704 121.223 0.238 0.000 2.257 101 L HA 0.472 4.709 4.340 -0.172 0.000 0.290 101 L C -0.352 176.724 176.870 0.343 0.000 1.044 101 L CA 0.443 55.376 54.840 0.155 0.000 0.810 101 L CB 0.010 42.118 42.059 0.082 0.000 1.193 101 L HN 0.755 nan 8.230 nan 0.000 0.425 102 H N 2.206 121.420 119.070 0.240 0.000 2.933 102 H HA 0.639 5.092 4.556 -0.172 0.000 0.310 102 H C -0.975 174.286 175.328 -0.111 0.000 1.351 102 H CA -1.212 54.856 56.048 0.034 0.000 1.137 102 H CB 0.761 30.539 29.762 0.027 0.000 1.853 102 H HN 0.421 nan 8.280 nan 0.000 0.539 103 R N 0.937 121.354 120.500 -0.139 0.000 2.298 103 R HA 0.284 4.521 4.340 -0.172 0.000 0.310 103 R C -2.522 173.937 176.300 0.265 0.000 1.068 103 R CA -1.697 54.369 56.100 -0.057 0.000 0.957 103 R CB 0.398 30.573 30.300 -0.209 0.000 1.003 103 R HN 0.450 nan 8.270 nan 0.000 0.454 104 P HA -0.074 nan 4.420 nan 0.000 0.262 104 P C -0.360 177.036 177.300 0.160 0.000 1.182 104 P CA 0.504 63.752 63.100 0.246 0.000 0.761 104 P CB 0.776 32.555 31.700 0.132 0.000 0.795 105 R N 2.828 123.419 120.500 0.152 0.000 2.875 105 R HA 0.194 4.431 4.340 -0.172 0.000 0.110 105 R C -0.332 175.953 176.300 -0.025 0.000 1.387 105 R CA -0.253 55.883 56.100 0.060 0.000 1.147 105 R CB 0.312 30.651 30.300 0.066 0.000 1.019 105 R HN 0.326 nan 8.270 nan 0.000 0.411 106 D N 0.508 120.828 120.400 -0.133 0.000 2.451 106 D HA 0.085 4.622 4.640 -0.172 0.000 0.259 106 D C -0.693 175.191 176.300 -0.694 0.000 1.201 106 D CA -0.128 53.680 54.000 -0.320 0.000 1.028 106 D CB 0.455 41.095 40.800 -0.266 0.000 1.095 106 D HN 0.356 nan 8.370 nan 0.000 0.539 107 H N 0.406 119.109 119.070 -0.612 0.000 2.620 107 H HA 0.172 4.625 4.556 -0.171 0.000 0.313 107 H C -1.249 173.687 175.328 -0.652 0.000 1.075 107 H CA 0.012 55.751 56.048 -0.515 0.000 1.397 107 H CB 0.035 29.664 29.762 -0.221 0.000 1.446 107 H HN 0.233 nan 8.280 nan 0.000 0.493 108 Y N 2.686 122.721 120.300 -0.442 0.000 2.468 108 Y HA 0.147 4.594 4.550 -0.171 0.000 0.342 108 Y C 1.607 177.222 175.900 -0.475 0.000 1.021 108 Y CA -1.019 56.898 58.100 -0.305 0.000 1.079 108 Y CB 1.319 39.698 38.460 -0.136 0.000 1.226 108 Y HN 0.616 nan 8.280 nan 0.000 0.460 109 E N 0.873 121.027 120.200 -0.077 0.000 2.013 109 E HA -0.116 4.131 4.350 -0.172 0.000 0.202 109 E C -0.148 176.429 176.600 -0.039 0.000 1.018 109 E CA 1.616 57.989 56.400 -0.046 0.000 0.834 109 E CB -0.103 29.616 29.700 0.031 0.000 0.770 109 E HN 0.390 nan 8.360 nan 0.000 0.459 110 S N 0.697 116.396 115.700 -0.002 0.000 2.642 110 S HA 0.322 4.688 4.470 -0.172 0.000 0.309 110 S C -0.561 174.054 174.600 0.025 0.000 1.125 110 S CA -0.440 57.763 58.200 0.004 0.000 1.055 110 S CB 0.949 64.145 63.200 -0.006 0.000 1.157 110 S HN 0.081 nan 8.310 nan 0.000 0.513 111 S N 3.141 118.856 115.700 0.024 0.000 2.540 111 S HA 0.671 5.038 4.470 -0.172 0.000 0.275 111 S C -0.922 173.705 174.600 0.046 0.000 1.123 111 S CA -0.773 57.463 58.200 0.060 0.000 0.907 111 S CB 1.263 64.532 63.200 0.116 0.000 1.081 111 S HN 0.703 nan 8.310 nan 0.000 0.476 112 M N 5.001 124.631 119.600 0.051 0.000 2.043 112 M HA 0.492 4.869 4.480 -0.172 0.000 0.322 112 M C -1.011 175.315 176.300 0.042 0.000 0.962 112 M CA -0.445 54.882 55.300 0.046 0.000 0.927 112 M CB 0.785 33.416 32.600 0.052 0.000 1.466 112 M HN 0.533 nan 8.290 nan 0.000 0.412 113 K N 4.149 124.574 120.400 0.043 0.000 2.322 113 K HA 0.231 4.448 4.320 -0.172 0.000 0.283 113 K C 0.355 176.985 176.600 0.050 0.000 1.042 113 K CA -0.263 56.049 56.287 0.042 0.000 0.958 113 K CB 1.056 33.585 32.500 0.047 0.000 0.984 113 K HN 0.790 nan 8.250 nan 0.000 0.473 114 M N 0.640 120.278 119.600 0.062 0.000 2.738 114 M HA 0.009 4.385 4.480 -0.172 0.000 0.256 114 M C 1.277 177.620 176.300 0.073 0.000 1.253 114 M CA 1.056 56.409 55.300 0.089 0.000 1.223 114 M CB -0.625 32.080 32.600 0.174 0.000 1.263 114 M HN 0.698 nan 8.290 nan 0.000 0.521 115 T N -3.003 111.593 114.554 0.069 0.000 2.716 115 T HA 0.361 4.608 4.350 -0.172 0.000 0.286 115 T C 0.065 174.797 174.700 0.053 0.000 1.052 115 T CA -0.658 61.478 62.100 0.058 0.000 1.024 115 T CB 1.595 70.501 68.868 0.064 0.000 1.349 115 T HN -0.058 nan 8.240 nan 0.000 0.525 116 D N 0.178 120.607 120.400 0.049 0.000 2.371 116 D HA 0.082 4.618 4.640 -0.172 0.000 0.221 116 D C 0.594 176.928 176.300 0.056 0.000 0.986 116 D CA 0.720 54.748 54.000 0.047 0.000 0.899 116 D CB 0.083 40.907 40.800 0.040 0.000 0.902 116 D HN 0.540 nan 8.370 nan 0.000 0.530 117 D N -0.569 119.871 120.400 0.066 0.000 2.520 117 D HA 0.191 4.728 4.640 -0.172 0.000 0.223 117 D C 0.401 176.770 176.300 0.115 0.000 1.186 117 D CA 0.025 54.076 54.000 0.086 0.000 0.821 117 D CB 1.952 42.812 40.800 0.101 0.000 1.072 117 D HN 0.177 nan 8.370 nan 0.000 0.518 118 I N 0.909 121.527 120.570 0.081 0.000 2.619 118 I HA 0.603 4.670 4.170 -0.172 0.000 0.292 118 I C -0.869 175.238 176.117 -0.017 0.000 1.100 118 I CA -0.841 60.492 61.300 0.054 0.000 1.043 118 I CB 2.475 40.467 38.000 -0.014 0.000 1.239 118 I HN -0.216 nan 8.210 nan 0.000 0.420 119 A N 4.617 127.353 122.820 -0.140 0.000 2.609 119 A HA 0.895 5.111 4.320 -0.172 0.000 0.291 119 A C -1.729 175.691 177.584 -0.273 0.000 1.096 119 A CA -0.598 51.331 52.037 -0.180 0.000 0.684 119 A CB 2.061 20.954 19.000 -0.178 0.000 1.282 119 A HN 0.356 nan 8.150 nan 0.000 0.412 120 V N 1.144 120.998 119.914 -0.101 0.000 2.531 120 V HA 0.649 4.666 4.120 -0.172 0.000 0.301 120 V C -0.360 175.760 176.094 0.043 0.000 1.034 120 V CA -0.335 61.959 62.300 -0.010 0.000 0.865 120 V CB 1.780 33.666 31.823 0.104 0.000 0.995 120 V HN 0.937 nan 8.190 nan 0.000 0.424 121 T N 2.328 116.932 114.554 0.084 0.000 2.807 121 T HA 0.439 4.686 4.350 -0.172 0.000 0.279 121 T C 0.730 175.443 174.700 0.021 0.000 0.993 121 T CA -0.110 62.046 62.100 0.093 0.000 0.970 121 T CB 1.569 70.515 68.868 0.129 0.000 0.950 121 T HN 0.886 nan 8.240 nan 0.000 0.441 122 T N -1.831 112.711 114.554 -0.020 0.000 3.043 122 T HA 0.218 4.464 4.350 -0.172 0.000 0.272 122 T C 0.816 175.451 174.700 -0.107 0.000 0.990 122 T CA -0.460 61.572 62.100 -0.113 0.000 0.897 122 T CB 0.007 68.789 68.868 -0.144 0.000 1.111 122 T HN 0.542 nan 8.240 nan 0.000 0.529 123 S N 1.119 116.781 115.700 -0.063 0.000 2.586 123 S HA 0.437 4.804 4.470 -0.172 0.000 0.274 123 S C 0.818 175.372 174.600 -0.076 0.000 1.281 123 S CA -1.009 57.160 58.200 -0.052 0.000 1.035 123 S CB 1.765 64.958 63.200 -0.012 0.000 0.962 123 S HN 0.290 nan 8.310 nan 0.000 0.512 124 K N 0.939 121.299 120.400 -0.066 0.000 2.362 124 K HA -0.108 4.109 4.320 -0.172 0.000 0.200 124 K C 1.473 178.027 176.600 -0.077 0.000 1.046 124 K CA 1.161 57.404 56.287 -0.074 0.000 0.952 124 K CB -0.285 32.181 32.500 -0.056 0.000 0.753 124 K HN 0.810 nan 8.250 nan 0.000 0.466 125 D N 1.734 122.106 120.400 -0.046 0.000 2.190 125 D HA -0.245 4.291 4.640 -0.172 0.000 0.200 125 D C 1.751 178.008 176.300 -0.072 0.000 0.992 125 D CA 1.059 55.047 54.000 -0.019 0.000 0.854 125 D CB -0.386 40.453 40.800 0.065 0.000 0.936 125 D HN 0.280 nan 8.370 nan 0.000 0.462 126 I N 0.097 120.542 120.570 -0.209 0.000 2.361 126 I HA -0.217 3.849 4.170 -0.172 0.000 0.251 126 I C 2.275 178.194 176.117 -0.330 0.000 1.133 126 I CA 0.620 61.636 61.300 -0.473 0.000 1.413 126 I CB 0.028 37.572 38.000 -0.760 0.000 1.073 126 I HN -0.042 nan 8.210 nan 0.000 0.424 127 L N 0.216 121.306 121.223 -0.222 0.000 2.191 127 L HA -0.187 4.050 4.340 -0.172 0.000 0.212 127 L C 2.349 179.132 176.870 -0.144 0.000 1.103 127 L CA 1.690 56.428 54.840 -0.171 0.000 0.769 127 L CB -1.117 40.875 42.059 -0.111 0.000 0.908 127 L HN 0.402 nan 8.230 nan 0.000 0.438 128 T N -3.324 111.149 114.554 -0.135 0.000 3.160 128 T HA 0.011 4.258 4.350 -0.172 0.000 0.257 128 T C 1.275 175.887 174.700 -0.147 0.000 1.147 128 T CA 0.737 62.757 62.100 -0.134 0.000 1.064 128 T CB -0.181 68.603 68.868 -0.140 0.000 0.949 128 T HN 0.311 nan 8.240 nan 0.000 0.526 129 V N -2.390 117.443 119.914 -0.136 0.000 3.477 129 V HA 0.490 4.506 4.120 -0.172 0.000 0.297 129 V C 0.519 176.545 176.094 -0.113 0.000 1.433 129 V CA -0.692 61.559 62.300 -0.081 0.000 1.052 129 V CB -0.590 31.225 31.823 -0.013 0.000 0.895 129 V HN 0.347 nan 8.190 nan 0.000 0.438 130 L N 2.369 123.495 121.223 -0.162 0.000 2.416 130 L HA 0.580 4.817 4.340 -0.172 0.000 0.272 130 L C 1.632 178.484 176.870 -0.029 0.000 1.161 130 L CA 1.127 55.877 54.840 -0.150 0.000 0.845 130 L CB 0.488 42.444 42.059 -0.172 0.000 1.119 130 L HN 0.508 nan 8.230 nan 0.000 0.464 131 G N 1.328 110.158 108.800 0.050 0.000 2.284 131 G HA2 -0.318 3.539 3.960 -0.172 0.000 0.247 131 G HA3 -0.318 3.539 3.960 -0.172 0.000 0.247 131 G C 0.429 175.273 174.900 -0.093 0.000 1.012 131 G CA 0.427 45.568 45.100 0.069 0.000 0.618 131 G HN 0.772 nan 8.290 nan 0.000 0.521 132 T N -2.114 112.355 114.554 -0.143 0.000 2.810 132 T HA 0.617 4.863 4.350 -0.172 0.000 0.277 132 T C 0.968 175.400 174.700 -0.447 0.000 0.973 132 T CA 0.644 62.631 62.100 -0.189 0.000 0.949 132 T CB 1.936 70.830 68.868 0.045 0.000 1.075 132 T HN 0.192 nan 8.240 nan 0.000 0.537 133 E N -0.493 119.517 120.200 -0.317 0.000 2.502 133 E HA 0.228 4.474 4.350 -0.172 0.000 0.194 133 E C 1.622 178.169 176.600 -0.088 0.000 1.062 133 E CA 0.217 56.463 56.400 -0.257 0.000 0.867 133 E CB -0.442 29.191 29.700 -0.113 0.000 0.888 133 E HN 0.741 nan 8.360 nan 0.000 0.510 134 A N 1.029 123.831 122.820 -0.031 0.000 2.348 134 A HA 0.051 4.267 4.320 -0.172 0.000 0.224 134 A C 0.593 178.201 177.584 0.041 0.000 1.227 134 A CA -0.310 51.755 52.037 0.047 0.000 0.885 134 A CB -0.168 18.954 19.000 0.204 0.000 0.933 134 A HN 0.383 nan 8.150 nan 0.000 0.506 135 E N 0.639 120.831 120.200 -0.013 0.000 2.392 135 E HA 0.332 4.579 4.350 -0.172 0.000 0.256 135 E C -2.657 173.943 176.600 -0.001 0.000 1.145 135 E CA -1.836 54.526 56.400 -0.064 0.000 0.929 135 E CB -0.093 29.570 29.700 -0.062 0.000 0.998 135 E HN 0.045 nan 8.360 nan 0.000 0.442 136 P HA -0.000 nan 4.420 nan 0.000 0.272 136 P C -0.397 176.976 177.300 0.122 0.000 1.223 136 P CA -0.033 63.066 63.100 -0.001 0.000 0.784 136 P CB 0.473 32.112 31.700 -0.100 0.000 0.923 137 E N 0.345 120.572 120.200 0.046 0.000 2.511 137 E HA 0.134 4.381 4.350 -0.172 0.000 0.196 137 E C 0.468 177.041 176.600 -0.044 0.000 1.066 137 E CA 0.075 56.494 56.400 0.033 0.000 0.871 137 E CB -0.070 29.636 29.700 0.009 0.000 0.863 137 E HN 0.566 nan 8.360 nan 0.000 0.520 138 G N 1.136 109.856 108.800 -0.134 0.000 2.455 138 G HA2 0.366 4.222 3.960 -0.172 0.000 0.298 138 G HA3 0.366 4.222 3.960 -0.172 0.000 0.298 138 G C -1.462 173.153 174.900 -0.475 0.000 1.349 138 G CA -0.817 44.050 45.100 -0.388 0.000 1.220 138 G HN 0.127 nan 8.290 nan 0.000 0.598 139 Y N 0.962 121.221 120.300 -0.068 0.000 2.597 139 Y HA 0.848 5.293 4.550 -0.174 0.000 0.340 139 Y C -1.420 174.653 175.900 0.289 0.000 1.097 139 Y CA -2.042 56.148 58.100 0.151 0.000 1.037 139 Y CB 1.564 40.079 38.460 0.092 0.000 1.305 139 Y HN 0.370 nan 8.280 nan 0.000 0.463 140 I N 3.091 123.907 120.570 0.410 0.000 2.466 140 I HA 0.368 4.434 4.170 -0.172 0.000 0.289 140 I C -0.969 175.341 176.117 0.322 0.000 1.026 140 I CA -1.073 60.319 61.300 0.154 0.000 1.078 140 I CB 1.893 39.777 38.000 -0.194 0.000 1.249 140 I HN 0.610 nan 8.210 nan 0.000 0.429 141 V N 5.948 126.115 119.914 0.422 0.000 2.318 141 V HA 0.614 4.631 4.120 -0.172 0.000 0.271 141 V C 0.442 176.772 176.094 0.393 0.000 1.030 141 V CA -0.512 62.020 62.300 0.386 0.000 0.844 141 V CB 1.176 33.216 31.823 0.362 0.000 1.015 141 V HN 0.833 nan 8.190 nan 0.000 0.460 142 A N 6.722 129.751 122.820 0.348 0.000 2.303 142 A HA 0.825 5.042 4.320 -0.172 0.000 0.320 142 A C -0.681 177.144 177.584 0.400 0.000 1.192 142 A CA -0.563 51.691 52.037 0.362 0.000 0.821 142 A CB 0.780 19.961 19.000 0.300 0.000 1.188 142 A HN 0.780 nan 8.150 nan 0.000 0.492 143 L N 2.860 124.279 121.223 0.326 0.000 2.264 143 L HA 0.621 4.857 4.340 -0.172 0.000 0.289 143 L C 0.935 177.990 176.870 0.308 0.000 1.044 143 L CA 0.106 55.134 54.840 0.315 0.000 0.807 143 L CB 0.702 42.882 42.059 0.203 0.000 1.192 143 L HN 1.214 nan 8.230 nan 0.000 0.425 144 G N 2.596 111.653 108.800 0.428 0.000 2.787 144 G HA2 -0.222 3.635 3.960 -0.172 0.000 0.685 144 G HA3 -0.222 3.635 3.960 -0.172 0.000 0.685 144 G C -1.314 173.640 174.900 0.091 0.000 1.437 144 G CA -0.136 45.123 45.100 0.264 0.000 0.872 144 G HN 0.845 nan 8.290 nan 0.000 0.566 145 Y N -1.910 118.291 120.300 -0.164 0.000 2.669 145 Y HA 0.860 5.333 4.550 -0.128 0.000 0.335 145 Y C 0.110 175.930 175.900 -0.134 0.000 1.116 145 Y CA -0.908 57.028 58.100 -0.273 0.000 1.081 145 Y CB 0.838 38.922 38.460 -0.627 0.000 1.297 145 Y HN 0.792 nan 8.280 nan 0.000 0.484 146 S N 0.482 116.168 115.700 -0.023 0.000 2.480 146 S HA 0.739 5.105 4.470 -0.172 0.000 0.286 146 S C -0.155 174.233 174.600 -0.355 0.000 1.180 146 S CA -0.240 57.816 58.200 -0.240 0.000 1.075 146 S CB 0.863 63.971 63.200 -0.154 0.000 0.996 146 S HN 1.079 nan 8.310 nan 0.000 0.487 147 G N 2.028 110.466 108.800 -0.603 0.000 2.524 147 G HA2 0.649 4.505 3.960 -0.172 0.000 0.310 147 G HA3 0.649 4.505 3.960 -0.172 0.000 0.310 147 G C -1.549 172.990 174.900 -0.603 0.000 1.279 147 G CA -0.620 44.274 45.100 -0.344 0.000 0.974 147 G HN 0.594 nan 8.290 nan 0.000 0.484 148 W N 1.193 122.500 121.300 0.011 0.000 2.785 148 W HA 0.445 5.069 4.660 -0.060 0.000 0.333 148 W C -0.116 176.411 176.519 0.012 0.000 1.062 148 W CA -0.772 56.565 57.345 -0.015 0.000 1.233 148 W CB 2.459 31.876 29.460 -0.073 0.000 1.413 148 W HN 0.424 nan 8.180 nan 0.000 0.489 149 S N 1.263 117.083 115.700 0.199 0.000 2.603 149 S HA 0.374 4.740 4.470 -0.172 0.000 0.268 149 S C 1.165 175.847 174.600 0.136 0.000 1.317 149 S CA 0.302 58.582 58.200 0.134 0.000 1.012 149 S CB 1.401 64.654 63.200 0.089 0.000 0.926 149 S HN 0.645 nan 8.310 nan 0.000 0.539 150 A N 2.163 125.041 122.820 0.098 0.000 2.268 150 A HA -0.296 3.920 4.320 -0.172 0.000 0.292 150 A C 1.709 179.341 177.584 0.081 0.000 4.069 150 A CA 2.371 54.453 52.037 0.076 0.000 1.021 150 A CB -1.638 17.395 19.000 0.055 0.000 0.480 150 A HN 1.340 nan 8.150 nan 0.000 0.425 151 G N -2.846 105.997 108.800 0.071 0.000 3.735 151 G HA2 0.466 4.322 3.960 -0.172 0.000 0.283 151 G HA3 0.466 4.322 3.960 -0.172 0.000 0.283 151 G C 1.028 175.963 174.900 0.059 0.000 1.007 151 G CA 1.522 46.657 45.100 0.058 0.000 0.821 151 G HN 1.252 nan 8.290 nan 0.000 0.505 152 Q N 0.105 119.967 119.800 0.103 0.000 2.234 152 Q HA 0.001 4.238 4.340 -0.172 0.000 0.206 152 Q C 2.267 178.313 176.000 0.078 0.000 0.980 152 Q CA 1.550 57.435 55.803 0.137 0.000 0.869 152 Q CB -0.425 28.449 28.738 0.228 0.000 0.912 152 Q HN 0.470 nan 8.270 nan 0.000 0.436 153 L N 0.700 121.889 121.223 -0.057 0.000 1.948 153 L HA -0.138 4.099 4.340 -0.172 0.000 0.212 153 L C 2.221 178.940 176.870 -0.251 0.000 1.074 153 L CA 2.740 57.320 54.840 -0.434 0.000 0.753 153 L CB -0.872 40.826 42.059 -0.603 0.000 0.888 153 L HN 0.471 nan 8.230 nan 0.000 0.432 154 E N -0.485 119.636 120.200 -0.133 0.000 2.113 154 E HA -0.258 3.988 4.350 -0.172 0.000 0.210 154 E C 2.122 178.701 176.600 -0.036 0.000 1.040 154 E CA 2.014 58.372 56.400 -0.069 0.000 0.847 154 E CB -1.000 28.690 29.700 -0.017 0.000 0.755 154 E HN 0.407 nan 8.360 nan 0.000 0.459 155 V N 1.079 120.991 119.914 -0.004 0.000 2.219 155 V HA -0.334 3.683 4.120 -0.172 0.000 0.248 155 V C 2.048 178.172 176.094 0.051 0.000 1.053 155 V CA 2.410 64.727 62.300 0.028 0.000 1.009 155 V CB -0.685 31.168 31.823 0.051 0.000 0.636 155 V HN 0.318 nan 8.190 nan 0.000 0.445 156 E N -0.203 120.047 120.200 0.083 0.000 2.219 156 E HA -0.237 4.009 4.350 -0.172 0.000 0.198 156 E C 2.162 178.873 176.600 0.185 0.000 0.998 156 E CA 1.253 57.755 56.400 0.170 0.000 0.818 156 E CB -0.263 29.620 29.700 0.305 0.000 0.741 156 E HN 0.531 nan 8.360 nan 0.000 0.477 157 L N 0.519 121.793 121.223 0.085 0.000 2.005 157 L HA -0.153 4.083 4.340 -0.172 0.000 0.207 157 L C 2.888 179.794 176.870 0.060 0.000 1.072 157 L CA 1.716 56.600 54.840 0.073 0.000 0.744 157 L CB -0.755 41.285 42.059 -0.032 0.000 0.895 157 L HN 0.285 nan 8.230 nan 0.000 0.433 158 T N -3.701 110.871 114.554 0.031 0.000 3.051 158 T HA -0.148 4.099 4.350 -0.172 0.000 0.269 158 T C 1.289 176.007 174.700 0.031 0.000 1.127 158 T CA 0.761 62.874 62.100 0.021 0.000 1.107 158 T CB -0.260 68.613 68.868 0.007 0.000 0.898 158 T HN 0.333 nan 8.240 nan 0.000 0.517 159 E N 1.182 121.411 120.200 0.050 0.000 2.445 159 E HA 0.135 4.381 4.350 -0.172 0.000 0.189 159 E C 0.127 176.748 176.600 0.035 0.000 1.069 159 E CA -0.218 56.208 56.400 0.045 0.000 0.871 159 E CB -0.329 29.407 29.700 0.060 0.000 0.991 159 E HN 0.719 nan 8.360 nan 0.000 0.481 160 N N -1.052 117.671 118.700 0.039 0.000 2.778 160 N HA -0.230 4.407 4.740 -0.172 0.000 0.249 160 N C 0.866 176.377 175.510 0.000 0.000 1.069 160 N CA 0.519 53.584 53.050 0.026 0.000 0.831 160 N CB -1.151 37.343 38.487 0.012 0.000 1.142 160 N HN 0.005 nan 8.380 nan 0.000 0.573 161 S N -1.093 114.603 115.700 -0.007 0.000 2.387 161 S HA -0.021 4.345 4.470 -0.172 0.000 0.226 161 S C 0.471 174.859 174.600 -0.352 0.000 1.026 161 S CA 1.053 59.132 58.200 -0.201 0.000 0.972 161 S CB 0.038 63.110 63.200 -0.212 0.000 0.814 161 S HN 0.400 nan 8.310 nan 0.000 0.477 162 W N -0.286 121.020 121.300 0.009 0.000 2.967 162 W HA 0.739 5.276 4.660 -0.204 0.000 0.342 162 W C -0.587 175.930 176.519 -0.003 0.000 1.162 162 W CA -0.711 56.640 57.345 0.009 0.000 1.085 162 W CB 0.535 29.968 29.460 -0.044 0.000 1.460 162 W HN -0.146 nan 8.180 nan 0.000 0.584 163 L N 1.259 122.653 121.223 0.284 0.000 2.371 163 L HA 0.752 4.988 4.340 -0.172 0.000 0.262 163 L C -0.441 176.506 176.870 0.128 0.000 1.006 163 L CA -0.881 54.043 54.840 0.140 0.000 0.818 163 L CB 2.618 44.725 42.059 0.079 0.000 1.354 163 L HN 0.594 nan 8.230 nan 0.000 0.415 164 T N -0.913 113.681 114.554 0.066 0.000 2.893 164 T HA 0.854 5.101 4.350 -0.172 0.000 0.293 164 T C -0.493 174.214 174.700 0.011 0.000 1.027 164 T CA -0.517 61.612 62.100 0.047 0.000 0.988 164 T CB 1.758 70.645 68.868 0.032 0.000 1.043 164 T HN 0.560 nan 8.240 nan 0.000 0.461 165 I N -0.758 119.801 120.570 -0.017 0.000 2.865 165 I HA 1.033 5.099 4.170 -0.172 0.000 0.302 165 I C 0.093 176.008 176.117 -0.337 0.000 1.140 165 I CA -1.112 60.128 61.300 -0.099 0.000 1.021 165 I CB 0.548 38.549 38.000 0.002 0.000 1.233 165 I HN 1.343 nan 8.210 nan 0.000 0.427 166 E N 2.349 122.252 120.200 -0.495 0.000 2.376 166 E HA 0.689 4.936 4.350 -0.172 0.000 0.266 166 E C 0.405 176.754 176.600 -0.418 0.000 1.009 166 E CA -0.021 55.931 56.400 -0.747 0.000 0.902 166 E CB 0.566 30.001 29.700 -0.442 0.000 0.972 166 E HN 2.573 nan 8.360 nan 0.000 0.439 167 A N 2.874 125.356 122.820 -0.564 0.000 2.386 167 A HA 0.535 4.751 4.320 -0.172 0.000 0.248 167 A C 0.126 177.521 177.584 -0.315 0.000 1.082 167 A CA 0.215 51.743 52.037 -0.848 0.000 0.789 167 A CB 0.321 18.605 19.000 -1.194 0.000 1.025 167 A HN 0.915 nan 8.150 nan 0.000 0.490 168 D N 1.428 121.748 120.400 -0.134 0.000 2.756 168 D HA 0.332 4.868 4.640 -0.172 0.000 0.226 168 D C -2.593 173.751 176.300 0.074 0.000 1.186 168 D CA -1.319 52.692 54.000 0.018 0.000 0.845 168 D CB 1.738 42.577 40.800 0.064 0.000 1.610 168 D HN 0.215 nan 8.370 nan 0.000 0.465 169 P HA -0.178 nan 4.420 nan 0.000 0.216 169 P C 0.905 178.275 177.300 0.117 0.000 1.150 169 P CA 1.224 64.408 63.100 0.140 0.000 0.837 169 P CB 0.509 32.379 31.700 0.284 0.000 0.786 170 E N -0.134 120.136 120.200 0.116 0.000 2.130 170 E HA -0.158 4.089 4.350 -0.172 0.000 0.196 170 E C 2.038 178.653 176.600 0.025 0.000 0.998 170 E CA 0.740 57.192 56.400 0.087 0.000 0.806 170 E CB -1.268 28.472 29.700 0.067 0.000 0.738 170 E HN 0.176 nan 8.360 nan 0.000 0.459 171 L N -0.064 121.172 121.223 0.021 0.000 2.156 171 L HA -0.023 4.213 4.340 -0.172 0.000 0.208 171 L C 1.856 178.624 176.870 -0.170 0.000 1.095 171 L CA 1.242 56.047 54.840 -0.059 0.000 0.770 171 L CB -0.035 41.994 42.059 -0.050 0.000 0.914 171 L HN 0.144 nan 8.230 nan 0.000 0.439 172 I N -2.009 118.408 120.570 -0.254 0.000 2.333 172 I HA -0.195 3.872 4.170 -0.172 0.000 0.246 172 I C 1.374 177.090 176.117 -0.669 0.000 1.106 172 I CA 1.132 62.072 61.300 -0.601 0.000 1.411 172 I CB -0.152 37.174 38.000 -1.123 0.000 1.082 172 I HN 0.137 nan 8.210 nan 0.000 0.420 173 F N -0.190 119.746 119.950 -0.024 0.000 2.712 173 F HA 0.190 4.614 4.527 -0.171 0.000 0.297 173 F C 0.791 176.579 175.800 -0.021 0.000 1.114 173 F CA -0.159 57.821 58.000 -0.034 0.000 1.305 173 F CB -0.171 38.821 39.000 -0.013 0.000 1.086 173 F HN -0.006 nan 8.300 nan 0.000 0.599 174 N N 0.327 119.100 118.700 0.121 0.000 2.541 174 N HA 0.214 4.851 4.740 -0.172 0.000 0.297 174 N C -0.594 174.929 175.510 0.022 0.000 1.503 174 N CA 0.252 53.347 53.050 0.076 0.000 0.919 174 N CB 0.964 39.501 38.487 0.083 0.000 1.305 174 N HN -0.081 nan 8.380 nan 0.000 0.501 175 T N 1.144 115.694 114.554 -0.007 0.000 3.071 175 T HA 0.314 4.560 4.350 -0.172 0.000 0.311 175 T C -2.829 171.832 174.700 -0.064 0.000 1.042 175 T CA -1.015 61.060 62.100 -0.042 0.000 1.028 175 T CB 2.634 71.462 68.868 -0.066 0.000 1.068 175 T HN -0.127 nan 8.240 nan 0.000 0.451 176 P HA 0.009 nan 4.420 nan 0.000 0.258 176 P C 1.234 178.384 177.300 -0.251 0.000 1.172 176 P CA 0.062 63.050 63.100 -0.186 0.000 0.762 176 P CB 0.414 31.933 31.700 -0.301 0.000 0.764 177 V N 4.380 124.244 119.914 -0.084 0.000 2.218 177 V HA -0.334 3.683 4.120 -0.172 0.000 0.251 177 V C 2.163 178.230 176.094 -0.044 0.000 1.057 177 V CA 2.455 64.775 62.300 0.033 0.000 1.022 177 V CB -1.631 30.314 31.823 0.202 0.000 0.645 177 V HN 0.765 nan 8.190 nan 0.000 0.451 178 H N -0.068 119.040 119.070 0.063 0.000 2.566 178 H HA -0.051 4.401 4.556 -0.173 0.000 0.285 178 H C 1.600 176.972 175.328 0.074 0.000 1.041 178 H CA 1.465 57.544 56.048 0.053 0.000 1.207 178 H CB -0.278 29.500 29.762 0.027 0.000 1.353 178 H HN 0.622 nan 8.280 nan 0.000 0.604 179 E N 0.430 120.473 120.200 -0.262 0.000 2.465 179 E HA 0.057 4.303 4.350 -0.172 0.000 0.209 179 E C 1.629 178.207 176.600 -0.037 0.000 0.951 179 E CA -0.275 56.051 56.400 -0.122 0.000 0.997 179 E CB 0.544 30.120 29.700 -0.208 0.000 1.025 179 E HN 0.354 nan 8.360 nan 0.000 0.500 180 K N 0.421 120.795 120.400 -0.043 0.000 2.020 180 K HA -0.225 3.992 4.320 -0.172 0.000 0.212 180 K C 1.679 178.274 176.600 -0.008 0.000 1.050 180 K CA 1.847 58.099 56.287 -0.058 0.000 0.929 180 K CB -0.243 32.209 32.500 -0.080 0.000 0.714 180 K HN 0.158 nan 8.250 nan 0.000 0.443 181 W N 2.448 123.696 121.300 -0.087 0.000 2.329 181 W HA -0.266 4.290 4.660 -0.172 0.000 0.324 181 W C 2.557 179.049 176.519 -0.045 0.000 1.222 181 W CA 1.936 59.248 57.345 -0.056 0.000 1.270 181 W CB -0.560 28.890 29.460 -0.017 0.000 1.167 181 W HN 0.138 nan 8.180 nan 0.000 0.467 182 Q N 0.814 120.691 119.800 0.128 0.000 2.096 182 Q HA -0.271 3.966 4.340 -0.172 0.000 0.208 182 Q C 1.909 177.798 176.000 -0.185 0.000 0.993 182 Q CA 2.394 58.155 55.803 -0.071 0.000 0.862 182 Q CB -0.639 28.160 28.738 0.101 0.000 0.915 182 Q HN 0.331 nan 8.270 nan 0.000 0.416 183 K N -0.326 120.004 120.400 -0.117 0.000 2.362 183 K HA -0.030 4.187 4.320 -0.172 0.000 0.200 183 K C 1.915 178.417 176.600 -0.163 0.000 1.046 183 K CA 0.730 56.946 56.287 -0.119 0.000 0.952 183 K CB 0.003 32.453 32.500 -0.083 0.000 0.753 183 K HN 0.282 nan 8.250 nan 0.000 0.466 184 A N 2.083 124.760 122.820 -0.237 0.000 1.835 184 A HA -0.105 4.111 4.320 -0.172 0.000 0.213 184 A C 2.134 179.550 177.584 -0.280 0.000 1.210 184 A CA 1.028 52.918 52.037 -0.245 0.000 0.605 184 A CB -0.547 18.285 19.000 -0.280 0.000 0.860 184 A HN 0.264 nan 8.150 nan 0.000 0.447 185 I N -0.770 119.509 120.570 -0.484 0.000 2.502 185 I HA -0.279 3.788 4.170 -0.172 0.000 0.258 185 I C 2.145 178.097 176.117 -0.275 0.000 1.172 185 I CA 2.240 63.277 61.300 -0.439 0.000 1.430 185 I CB -1.106 36.463 38.000 -0.718 0.000 1.086 185 I HN 0.527 nan 8.210 nan 0.000 0.440 186 Q N 1.484 121.136 119.800 -0.246 0.000 2.030 186 Q HA -0.218 4.018 4.340 -0.172 0.000 0.204 186 Q C 1.788 177.723 176.000 -0.108 0.000 0.986 186 Q CA 1.846 57.558 55.803 -0.151 0.000 0.843 186 Q CB -0.000 28.665 28.738 -0.121 0.000 0.904 186 Q HN 0.487 nan 8.270 nan 0.000 0.420 187 K N 0.197 120.537 120.400 -0.100 0.000 2.519 187 K HA -0.080 4.136 4.320 -0.172 0.000 0.196 187 K C 1.321 177.885 176.600 -0.061 0.000 1.041 187 K CA 0.723 56.972 56.287 -0.065 0.000 0.954 187 K CB -0.030 32.441 32.500 -0.047 0.000 0.774 187 K HN 0.357 nan 8.250 nan 0.000 0.480 188 L N -0.720 120.454 121.223 -0.081 0.000 2.728 188 L HA 0.205 4.442 4.340 -0.172 0.000 0.238 188 L C 1.285 178.119 176.870 -0.060 0.000 1.143 188 L CA 0.224 55.025 54.840 -0.065 0.000 0.937 188 L CB 0.198 42.214 42.059 -0.072 0.000 1.225 188 L HN 0.374 nan 8.230 nan 0.000 0.507 189 G N 0.747 109.508 108.800 -0.065 0.000 2.812 189 G HA2 -0.308 3.549 3.960 -0.172 0.000 0.219 189 G HA3 -0.308 3.549 3.960 -0.172 0.000 0.219 189 G C 0.293 175.156 174.900 -0.061 0.000 1.275 189 G CA -0.102 44.967 45.100 -0.052 0.000 0.769 189 G HN 0.122 nan 8.290 nan 0.000 0.527 190 I N 2.900 123.427 120.570 -0.072 0.000 2.845 190 I HA 0.334 4.401 4.170 -0.172 0.000 0.296 190 I C 0.872 176.929 176.117 -0.101 0.000 1.216 190 I CA 0.792 62.048 61.300 -0.074 0.000 1.438 190 I CB 1.040 38.991 38.000 -0.082 0.000 1.342 190 I HN 0.229 nan 8.210 nan 0.000 0.577 191 S N 6.139 121.801 115.700 -0.062 0.000 2.509 191 S HA 0.604 4.971 4.470 -0.172 0.000 0.297 191 S C -1.832 172.754 174.600 -0.024 0.000 1.118 191 S CA -1.038 57.128 58.200 -0.056 0.000 1.074 191 S CB 1.096 64.281 63.200 -0.024 0.000 1.038 191 S HN 0.455 nan 8.310 nan 0.000 0.498 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.177 63.100 0.128 0.000 0.800 192 P CB 0.000 31.799 31.700 0.165 0.000 0.726