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 2nwo_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNL GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.220 175.328 -0.180 0.000 0.993 3 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 3 H CB 0.000 29.686 29.762 -0.126 0.000 1.292 4 H N 1.895 120.662 119.070 -0.506 0.000 2.883 4 H HA 0.119 4.664 4.556 -0.018 0.000 0.277 4 H C -0.479 174.651 175.328 -0.330 0.000 1.451 4 H CA -0.123 55.718 56.048 -0.346 0.000 1.157 4 H CB 0.927 30.559 29.762 -0.216 0.000 1.851 4 H HN 0.623 nan 8.280 nan 0.000 0.566 5 W N 1.258 122.549 121.300 -0.016 0.000 2.137 5 W HA 0.502 5.170 4.660 0.014 0.000 0.344 5 W C -0.436 175.989 176.519 -0.157 0.000 1.286 5 W CA 0.220 57.499 57.345 -0.110 0.000 1.240 5 W CB -0.224 29.021 29.460 -0.359 0.000 1.141 5 W HN 0.689 nan 8.180 nan 0.000 0.579 6 G N 1.268 110.139 108.800 0.117 0.000 2.588 6 G HA2 0.373 4.320 3.960 -0.022 0.000 0.281 6 G HA3 0.373 4.320 3.960 -0.022 0.000 0.281 6 G C -1.927 172.892 174.900 -0.135 0.000 1.223 6 G CA -0.769 44.199 45.100 -0.219 0.000 0.871 6 G HN 0.462 nan 8.290 nan 0.000 0.492 7 Y N 0.879 121.148 120.300 -0.052 0.000 2.706 7 Y HA 0.480 5.010 4.550 -0.034 0.000 0.255 7 Y C 1.439 177.278 175.900 -0.102 0.000 1.163 7 Y CA -0.161 57.922 58.100 -0.027 0.000 1.174 7 Y CB 1.016 39.460 38.460 -0.027 0.000 1.200 7 Y HN 0.668 nan 8.280 nan 0.000 0.544 8 G N 0.341 109.134 108.800 -0.012 0.000 2.557 8 G HA2 0.240 4.187 3.960 -0.022 0.000 0.292 8 G HA3 0.240 4.187 3.960 -0.022 0.000 0.292 8 G C 0.513 175.395 174.900 -0.030 0.000 1.237 8 G CA -0.608 44.483 45.100 -0.015 0.000 0.978 8 G HN 0.201 nan 8.290 nan 0.000 0.498 9 K N -0.746 119.601 120.400 -0.089 0.000 2.283 9 K HA 0.025 4.332 4.320 -0.022 0.000 0.202 9 K C 1.468 177.902 176.600 -0.276 0.000 1.048 9 K CA 1.290 57.457 56.287 -0.199 0.000 0.948 9 K CB -0.077 32.231 32.500 -0.321 0.000 0.742 9 K HN 0.497 nan 8.250 nan 0.000 0.458 10 H N 0.010 119.061 119.070 -0.032 0.000 2.705 10 H HA 0.199 4.741 4.556 -0.024 0.000 0.269 10 H C 0.101 175.145 175.328 -0.474 0.000 0.998 10 H CA 0.609 56.529 56.048 -0.214 0.000 1.193 10 H CB 0.438 30.143 29.762 -0.095 0.000 1.485 10 H HN 0.419 nan 8.280 nan 0.000 0.521 11 N N -0.161 118.467 118.700 -0.119 0.000 2.217 11 N HA 0.070 4.797 4.740 -0.022 0.000 0.239 11 N C 0.751 176.381 175.510 0.200 0.000 1.330 11 N CA -0.022 53.014 53.050 -0.023 0.000 0.838 11 N CB -0.099 38.365 38.487 -0.038 0.000 1.287 11 N HN 0.028 nan 8.380 nan 0.000 0.498 12 G N 1.292 110.182 108.800 0.149 0.000 2.611 12 G HA2 0.298 4.245 3.960 -0.022 0.000 0.273 12 G HA3 0.298 4.245 3.960 -0.022 0.000 0.273 12 G C -1.472 173.136 174.900 -0.488 0.000 1.305 12 G CA -1.112 43.971 45.100 -0.029 0.000 1.010 12 G HN -0.072 nan 8.290 nan 0.000 0.509 13 P HA -0.169 nan 4.420 nan 0.000 0.217 13 P C 1.746 178.540 177.300 -0.843 0.000 1.151 13 P CA 1.657 63.678 63.100 -1.798 0.000 0.849 13 P CB 0.165 31.166 31.700 -1.165 0.000 0.787 14 E N -1.650 118.280 120.200 -0.450 0.000 2.418 14 E HA -0.196 4.141 4.350 -0.022 0.000 0.197 14 E C 1.259 177.756 176.600 -0.172 0.000 1.026 14 E CA 1.282 57.519 56.400 -0.272 0.000 0.862 14 E CB -1.102 28.425 29.700 -0.288 0.000 0.799 14 E HN 0.483 nan 8.360 nan 0.000 0.518 15 H N -1.378 117.674 119.070 -0.030 0.000 2.654 15 H HA 0.061 4.605 4.556 -0.020 0.000 0.264 15 H C 1.073 176.510 175.328 0.181 0.000 0.954 15 H CA 0.134 56.235 56.048 0.088 0.000 1.199 15 H CB 0.025 29.855 29.762 0.114 0.000 1.446 15 H HN 0.178 nan 8.280 nan 0.000 0.516 16 W N 1.952 123.343 121.300 0.151 0.000 2.331 16 W HA -0.175 4.473 4.660 -0.019 0.000 0.291 16 W C 2.447 179.045 176.519 0.131 0.000 1.214 16 W CA 1.486 58.920 57.345 0.147 0.000 1.228 16 W CB -1.336 28.162 29.460 0.063 0.000 1.135 16 W HN 0.576 nan 8.180 nan 0.000 0.537 17 H N -0.687 118.566 119.070 0.304 0.000 2.489 17 H HA -0.052 4.491 4.556 -0.021 0.000 0.295 17 H C 1.799 177.202 175.328 0.125 0.000 1.082 17 H CA 1.909 58.069 56.048 0.187 0.000 1.295 17 H CB -0.677 29.147 29.762 0.103 0.000 1.380 17 H HN 0.050 nan 8.280 nan 0.000 0.548 18 K N -0.017 120.067 120.400 -0.526 0.000 2.148 18 K HA -0.099 4.208 4.320 -0.022 0.000 0.204 18 K C 1.098 177.590 176.600 -0.180 0.000 1.050 18 K CA 1.446 57.534 56.287 -0.333 0.000 0.942 18 K CB 0.189 32.520 32.500 -0.281 0.000 0.724 18 K HN 0.470 nan 8.250 nan 0.000 0.446 19 D N -0.933 119.345 120.400 -0.202 0.000 2.380 19 D HA 0.044 4.671 4.640 -0.022 0.000 0.212 19 D C -0.339 175.477 176.300 -0.808 0.000 1.021 19 D CA 0.618 54.322 54.000 -0.494 0.000 0.884 19 D CB 0.536 40.974 40.800 -0.604 0.000 1.001 19 D HN 0.020 nan 8.370 nan 0.000 0.506 20 F N 0.254 120.200 119.950 -0.007 0.000 2.686 20 F HA 0.311 4.823 4.527 -0.024 0.000 0.365 20 F C -1.906 173.922 175.800 0.047 0.000 1.196 20 F CA -1.996 55.997 58.000 -0.012 0.000 1.198 20 F CB 1.875 40.825 39.000 -0.083 0.000 1.454 20 F HN -0.256 nan 8.300 nan 0.000 0.539 21 P HA -0.216 nan 4.420 nan 0.000 0.218 21 P C 1.940 179.325 177.300 0.143 0.000 1.146 21 P CA 1.107 64.291 63.100 0.140 0.000 0.813 21 P CB 0.316 32.065 31.700 0.081 0.000 0.778 22 I N -0.613 120.041 120.570 0.140 0.000 3.010 22 I HA -0.135 4.022 4.170 -0.022 0.000 0.271 22 I C 1.825 178.013 176.117 0.118 0.000 1.293 22 I CA 0.413 61.779 61.300 0.109 0.000 1.452 22 I CB -0.936 37.118 38.000 0.089 0.000 1.082 22 I HN -0.152 nan 8.210 nan 0.000 0.484 23 A N -0.203 122.717 122.820 0.168 0.000 2.070 23 A HA -0.171 4.136 4.320 -0.022 0.000 0.220 23 A C 2.012 179.666 177.584 0.117 0.000 1.159 23 A CA 1.313 53.455 52.037 0.175 0.000 0.656 23 A CB -0.455 18.712 19.000 0.277 0.000 0.800 23 A HN 0.490 nan 8.150 nan 0.000 0.453 24 K N 0.040 120.498 120.400 0.096 0.000 2.498 24 K HA 0.235 4.542 4.320 -0.022 0.000 0.207 24 K C 0.895 177.522 176.600 0.044 0.000 1.033 24 K CA 0.064 56.378 56.287 0.045 0.000 1.138 24 K CB 0.546 33.055 32.500 0.014 0.000 0.860 24 K HN 0.380 nan 8.250 nan 0.000 0.490 25 G N 0.959 109.794 108.800 0.060 0.000 2.631 25 G HA2 -0.048 3.899 3.960 -0.022 0.000 0.271 25 G HA3 -0.048 3.899 3.960 -0.022 0.000 0.271 25 G C 0.559 175.489 174.900 0.051 0.000 1.302 25 G CA -0.337 44.796 45.100 0.055 0.000 1.002 25 G HN 0.118 nan 8.290 nan 0.000 0.519 26 E N -0.553 119.678 120.200 0.053 0.000 2.442 26 E HA -0.024 4.313 4.350 -0.022 0.000 0.195 26 E C 1.265 177.910 176.600 0.076 0.000 1.030 26 E CA 0.370 56.802 56.400 0.054 0.000 0.869 26 E CB 0.303 30.032 29.700 0.048 0.000 0.857 26 E HN 0.646 nan 8.360 nan 0.000 0.505 27 R N 0.628 121.184 120.500 0.094 0.000 2.718 27 R HA 0.262 4.589 4.340 -0.022 0.000 0.307 27 R C -0.101 176.296 176.300 0.162 0.000 1.244 27 R CA -0.398 55.784 56.100 0.137 0.000 1.348 27 R CB 0.357 30.739 30.300 0.137 0.000 1.304 27 R HN -0.219 nan 8.270 nan 0.000 0.663 28 Q N 0.884 120.764 119.800 0.134 0.000 2.306 28 Q HA 0.386 4.713 4.340 -0.022 0.000 0.241 28 Q C -0.427 175.662 176.000 0.149 0.000 0.948 28 Q CA -0.083 55.799 55.803 0.132 0.000 0.886 28 Q CB 2.063 30.854 28.738 0.090 0.000 1.227 28 Q HN 0.333 nan 8.270 nan 0.000 0.457 29 S N 1.837 117.618 115.700 0.136 0.000 2.599 29 S HA 0.654 5.111 4.470 -0.022 0.000 0.294 29 S C -2.349 172.222 174.600 -0.048 0.000 1.094 29 S CA -1.113 57.108 58.200 0.033 0.000 0.931 29 S CB 2.111 65.330 63.200 0.030 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.522 nan 4.420 nan 0.000 0.293 30 P C -0.990 176.117 177.300 -0.323 0.000 1.304 30 P CA -0.422 62.330 63.100 -0.579 0.000 0.767 30 P CB 0.594 31.791 31.700 -0.838 0.000 1.247 31 V N -4.478 115.223 119.914 -0.354 0.000 3.159 31 V HA 0.554 4.661 4.120 -0.022 0.000 0.308 31 V C -0.989 175.012 176.094 -0.156 0.000 1.190 31 V CA -1.090 61.071 62.300 -0.233 0.000 1.037 31 V CB 1.487 33.093 31.823 -0.362 0.000 1.060 31 V HN 0.445 nan 8.190 nan 0.000 0.437 32 D N 0.859 121.174 120.400 -0.141 0.000 2.264 32 D HA 0.468 5.095 4.640 -0.022 0.000 0.250 32 D C -0.387 175.808 176.300 -0.175 0.000 1.113 32 D CA -0.200 53.731 54.000 -0.115 0.000 0.871 32 D CB 1.006 41.747 40.800 -0.099 0.000 1.167 32 D HN 0.660 nan 8.370 nan 0.000 0.447 33 I N 3.627 124.076 120.570 -0.202 0.000 2.291 33 I HA 0.118 4.275 4.170 -0.022 0.000 0.292 33 I C 0.167 176.081 176.117 -0.337 0.000 1.064 33 I CA -0.464 60.622 61.300 -0.355 0.000 1.269 33 I CB 0.909 38.557 38.000 -0.586 0.000 1.418 33 I HN 0.373 nan 8.210 nan 0.000 0.485 34 D N 5.782 126.030 120.400 -0.254 0.000 2.365 34 D HA 0.025 4.652 4.640 -0.022 0.000 0.237 34 D C 1.404 177.585 176.300 -0.199 0.000 1.190 34 D CA -0.150 53.753 54.000 -0.163 0.000 0.867 34 D CB 1.344 42.096 40.800 -0.081 0.000 1.050 34 D HN 0.665 nan 8.370 nan 0.000 0.491 35 T N 1.260 115.670 114.554 -0.240 0.000 2.977 35 T HA -0.175 4.162 4.350 -0.022 0.000 0.271 35 T C 1.172 175.711 174.700 -0.267 0.000 1.105 35 T CA 1.151 63.101 62.100 -0.250 0.000 1.116 35 T CB -0.327 68.412 68.868 -0.215 0.000 0.878 35 T HN 0.487 nan 8.240 nan 0.000 0.509 36 H N -0.349 118.711 119.070 -0.017 0.000 2.575 36 H HA 0.307 4.850 4.556 -0.022 0.000 0.267 36 H C 1.804 177.124 175.328 -0.013 0.000 0.966 36 H CA 0.795 56.840 56.048 -0.004 0.000 1.165 36 H CB 0.536 30.294 29.762 -0.006 0.000 1.433 36 H HN 0.342 nan 8.280 nan 0.000 0.544 37 T N -0.605 113.977 114.554 0.047 0.000 2.971 37 T HA 0.301 4.638 4.350 -0.022 0.000 0.252 37 T C 1.055 175.755 174.700 -0.000 0.000 1.022 37 T CA 0.234 62.346 62.100 0.020 0.000 0.980 37 T CB 0.214 69.081 68.868 -0.002 0.000 1.044 37 T HN 0.338 nan 8.240 nan 0.000 0.501 38 A N 2.071 124.877 122.820 -0.024 0.000 2.477 38 A HA 0.418 4.725 4.320 -0.022 0.000 0.246 38 A C 0.239 177.843 177.584 0.033 0.000 1.078 38 A CA 0.005 52.044 52.037 0.003 0.000 0.770 38 A CB 0.124 19.127 19.000 0.004 0.000 1.011 38 A HN 0.301 nan 8.150 nan 0.000 0.494 39 K N 1.927 122.355 120.400 0.046 0.000 2.185 39 K HA 0.319 4.626 4.320 -0.022 0.000 0.269 39 K C -1.047 175.583 176.600 0.051 0.000 0.987 39 K CA -0.552 55.761 56.287 0.043 0.000 0.865 39 K CB 0.618 33.134 32.500 0.026 0.000 1.090 39 K HN 0.675 nan 8.250 nan 0.000 0.450 40 Y N 3.565 123.813 120.300 -0.087 0.000 2.465 40 Y HA 0.086 4.622 4.550 -0.022 0.000 0.331 40 Y C -0.610 175.245 175.900 -0.075 0.000 1.102 40 Y CA -0.219 57.803 58.100 -0.130 0.000 1.358 40 Y CB 0.665 39.042 38.460 -0.139 0.000 1.213 40 Y HN 0.543 nan 8.280 nan 0.000 0.525 41 D N 8.647 128.717 120.400 -0.551 0.000 2.461 41 D HA 0.295 4.922 4.640 -0.022 0.000 0.240 41 D C -2.248 173.634 176.300 -0.697 0.000 1.094 41 D CA -2.197 51.495 54.000 -0.513 0.000 0.868 41 D CB 1.897 42.577 40.800 -0.201 0.000 1.062 41 D HN 0.357 nan 8.370 nan 0.000 0.530 42 P HA -0.095 nan 4.420 nan 0.000 0.223 42 P C 1.262 178.437 177.300 -0.208 0.000 1.144 42 P CA 0.602 63.407 63.100 -0.492 0.000 0.783 42 P CB 0.425 31.937 31.700 -0.314 0.000 0.771 43 S N -1.217 114.374 115.700 -0.181 0.000 2.436 43 S HA 0.009 4.466 4.470 -0.022 0.000 0.228 43 S C 0.803 175.375 174.600 -0.047 0.000 1.014 43 S CA 0.071 58.219 58.200 -0.087 0.000 0.950 43 S CB -0.814 62.345 63.200 -0.069 0.000 0.784 43 S HN -0.012 nan 8.310 nan 0.000 0.504 44 L N 2.686 123.877 121.223 -0.055 0.000 2.499 44 L HA 0.161 4.488 4.340 -0.022 0.000 0.273 44 L C 0.279 177.180 176.870 0.051 0.000 1.195 44 L CA 0.088 54.943 54.840 0.025 0.000 0.882 44 L CB 0.469 42.550 42.059 0.037 0.000 1.133 44 L HN 0.184 nan 8.230 nan 0.000 0.483 45 K N 3.989 124.439 120.400 0.083 0.000 2.087 45 K HA 0.431 4.738 4.320 -0.022 0.000 0.255 45 K C -2.321 174.355 176.600 0.126 0.000 0.988 45 K CA -1.764 54.566 56.287 0.071 0.000 0.915 45 K CB 0.486 33.007 32.500 0.035 0.000 1.043 45 K HN 0.271 nan 8.250 nan 0.000 0.457 46 P HA 0.022 nan 4.420 nan 0.000 0.269 46 P C -0.598 176.739 177.300 0.061 0.000 1.215 46 P CA -0.076 63.088 63.100 0.107 0.000 0.780 46 P CB 0.455 32.181 31.700 0.043 0.000 0.898 47 L N 1.144 122.395 121.223 0.046 0.000 2.439 47 L HA 0.236 4.563 4.340 -0.022 0.000 0.269 47 L C 0.830 177.628 176.870 -0.119 0.000 1.179 47 L CA 0.288 55.060 54.840 -0.113 0.000 0.828 47 L CB 0.570 42.507 42.059 -0.204 0.000 1.106 47 L HN 0.350 nan 8.230 nan 0.000 0.467 48 S N 2.351 117.955 115.700 -0.160 0.000 2.669 48 S HA 0.490 4.947 4.470 -0.022 0.000 0.315 48 S C -0.763 173.704 174.600 -0.221 0.000 1.106 48 S CA -0.634 57.475 58.200 -0.152 0.000 1.107 48 S CB 0.722 63.855 63.200 -0.112 0.000 0.990 48 S HN 0.276 nan 8.310 nan 0.000 0.471 49 V N 4.971 124.721 119.914 -0.273 0.000 2.328 49 V HA 0.468 4.575 4.120 -0.022 0.000 0.278 49 V C -0.069 175.789 176.094 -0.394 0.000 1.021 49 V CA -0.581 61.446 62.300 -0.455 0.000 0.838 49 V CB 1.410 32.871 31.823 -0.602 0.000 0.999 49 V HN 0.840 nan 8.190 nan 0.000 0.447 50 S N 4.979 120.498 115.700 -0.300 0.000 2.505 50 S HA 0.460 4.917 4.470 -0.022 0.000 0.280 50 S C -0.298 174.347 174.600 0.074 0.000 1.197 50 S CA -0.356 57.778 58.200 -0.109 0.000 1.138 50 S CB 0.154 63.328 63.200 -0.044 0.000 1.010 50 S HN 0.656 nan 8.310 nan 0.000 0.480 51 Y N 1.549 121.832 120.300 -0.029 0.000 2.584 51 Y HA 0.123 4.662 4.550 -0.019 0.000 0.254 51 Y C 1.797 177.693 175.900 -0.007 0.000 1.177 51 Y CA -1.456 56.630 58.100 -0.024 0.000 1.216 51 Y CB -0.229 38.210 38.460 -0.036 0.000 1.172 51 Y HN 0.578 nan 8.280 nan 0.000 0.529 52 D N -0.652 119.828 120.400 0.133 0.000 2.263 52 D HA -0.164 4.463 4.640 -0.022 0.000 0.208 52 D C 0.779 177.121 176.300 0.070 0.000 0.971 52 D CA 1.061 55.107 54.000 0.077 0.000 0.867 52 D CB 0.121 40.945 40.800 0.039 0.000 0.929 52 D HN 0.257 nan 8.370 nan 0.000 0.492 53 Q N 0.238 120.087 119.800 0.082 0.000 2.188 53 Q HA 0.366 4.693 4.340 -0.022 0.000 0.212 53 Q C 0.171 176.227 176.000 0.093 0.000 0.846 53 Q CA -0.270 55.576 55.803 0.071 0.000 0.989 53 Q CB 0.992 29.764 28.738 0.056 0.000 1.114 53 Q HN 0.317 nan 8.270 nan 0.000 0.488 54 A N 1.078 123.967 122.820 0.114 0.000 2.540 54 A HA 0.259 4.566 4.320 -0.022 0.000 0.239 54 A C 0.074 177.793 177.584 0.226 0.000 1.061 54 A CA 0.571 52.705 52.037 0.161 0.000 0.758 54 A CB 0.252 19.318 19.000 0.111 0.000 0.991 54 A HN 0.079 nan 8.150 nan 0.000 0.502 55 T N 2.530 117.263 114.554 0.298 0.000 2.991 55 T HA 0.428 4.765 4.350 -0.022 0.000 0.347 55 T C 0.186 174.957 174.700 0.119 0.000 1.122 55 T CA -0.066 62.143 62.100 0.181 0.000 1.062 55 T CB 0.411 69.346 68.868 0.111 0.000 1.043 55 T HN 0.937 nan 8.240 nan 0.000 0.491 56 S N 3.238 118.881 115.700 -0.094 0.000 2.580 56 S HA 0.537 4.994 4.470 -0.022 0.000 0.274 56 S C 0.828 175.274 174.600 -0.255 0.000 1.329 56 S CA -0.777 57.078 58.200 -0.575 0.000 1.036 56 S CB 0.938 63.820 63.200 -0.531 0.000 0.919 56 S HN 0.579 nan 8.310 nan 0.000 0.515 57 L N 0.503 121.576 121.223 -0.250 0.000 2.641 57 L HA 0.496 4.823 4.340 -0.022 0.000 0.207 57 L C 1.127 177.963 176.870 -0.056 0.000 1.049 57 L CA -0.054 54.722 54.840 -0.107 0.000 0.866 57 L CB 0.201 42.216 42.059 -0.073 0.000 1.264 57 L HN 0.751 nan 8.230 nan 0.000 0.483 58 R N 0.003 120.458 120.500 -0.075 0.000 2.716 58 R HA 0.520 4.847 4.340 -0.022 0.000 0.271 58 R C -2.094 174.133 176.300 -0.122 0.000 1.028 58 R CA -0.582 55.492 56.100 -0.043 0.000 0.883 58 R CB 2.698 32.964 30.300 -0.058 0.000 1.250 58 R HN -0.001 nan 8.270 nan 0.000 0.465 59 I N 3.971 124.438 120.570 -0.173 0.000 2.447 59 I HA 0.408 4.565 4.170 -0.022 0.000 0.287 59 I C -1.799 174.194 176.117 -0.206 0.000 1.023 59 I CA -1.043 60.075 61.300 -0.303 0.000 1.083 59 I CB 1.603 39.209 38.000 -0.656 0.000 1.245 59 I HN 0.571 nan 8.210 nan 0.000 0.434 60 L N 8.247 129.389 121.223 -0.134 0.000 2.381 60 L HA 0.550 4.877 4.340 -0.022 0.000 0.268 60 L C -1.024 175.819 176.870 -0.046 0.000 0.997 60 L CA -0.273 54.511 54.840 -0.093 0.000 0.818 60 L CB 1.765 43.774 42.059 -0.082 0.000 1.310 60 L HN 0.569 nan 8.230 nan 0.000 0.416 61 N N 4.647 123.314 118.700 -0.055 0.000 2.420 61 N HA 0.231 4.958 4.740 -0.022 0.000 0.249 61 N C 0.191 175.662 175.510 -0.065 0.000 1.033 61 N CA -0.045 52.990 53.050 -0.024 0.000 0.944 61 N CB 0.732 39.198 38.487 -0.036 0.000 1.113 61 N HN 0.844 nan 8.380 nan 0.000 0.502 62 L N 2.600 123.744 121.223 -0.131 0.000 2.591 62 L HA 0.219 4.546 4.340 -0.022 0.000 0.228 62 L C 1.623 178.357 176.870 -0.226 0.000 1.133 62 L CA 0.449 55.155 54.840 -0.222 0.000 0.880 62 L CB -0.166 41.654 42.059 -0.399 0.000 1.033 62 L HN 0.827 nan 8.230 nan 0.000 0.450 63 G N 0.630 109.361 108.800 -0.115 0.000 2.317 63 G HA2 -0.367 3.580 3.960 -0.022 0.000 0.227 63 G HA3 -0.367 3.580 3.960 -0.022 0.000 0.227 63 G C 0.689 175.712 174.900 0.204 0.000 1.042 63 G CA 0.549 45.664 45.100 0.025 0.000 0.623 63 G HN 0.644 nan 8.290 nan 0.000 0.509 64 H N -0.286 118.891 119.070 0.178 0.000 2.874 64 H HA 0.813 5.371 4.556 0.003 0.000 0.264 64 H C 0.788 176.276 175.328 0.267 0.000 1.007 64 H CA 0.875 57.125 56.048 0.337 0.000 1.207 64 H CB 0.274 30.191 29.762 0.259 0.000 1.487 64 H HN 1.475 nan 8.280 nan 0.000 0.505 65 A N 0.371 123.152 122.820 -0.065 0.000 2.456 65 A HA 0.466 4.773 4.320 -0.022 0.000 0.294 65 A C -1.897 175.686 177.584 -0.002 0.000 1.057 65 A CA -0.660 51.377 52.037 -0.002 0.000 0.623 65 A CB 0.152 19.126 19.000 -0.043 0.000 1.338 65 A HN 0.386 nan 8.150 nan 0.000 0.464 66 F N 0.064 120.047 119.950 0.054 0.000 2.532 66 F HA 0.881 5.383 4.527 -0.043 0.000 0.321 66 F C -0.534 175.244 175.800 -0.036 0.000 1.089 66 F CA -1.197 56.765 58.000 -0.064 0.000 0.926 66 F CB 1.376 40.296 39.000 -0.132 0.000 1.168 66 F HN 0.349 nan 8.300 nan 0.000 0.459 67 N N 1.312 120.032 118.700 0.033 0.000 2.370 67 N HA 0.543 5.270 4.740 -0.022 0.000 0.303 67 N C -1.415 173.988 175.510 -0.177 0.000 1.103 67 N CA -0.783 52.221 53.050 -0.076 0.000 0.848 67 N CB 2.417 40.860 38.487 -0.072 0.000 1.235 67 N HN 0.557 nan 8.380 nan 0.000 0.496 68 V N 1.929 121.578 119.914 -0.442 0.000 2.277 68 V HA 0.208 4.315 4.120 -0.022 0.000 0.269 68 V C 0.104 175.957 176.094 -0.401 0.000 1.036 68 V CA -0.607 61.337 62.300 -0.593 0.000 0.821 68 V CB 0.005 31.139 31.823 -1.148 0.000 1.052 68 V HN 0.530 nan 8.190 nan 0.000 0.462 69 E N 3.697 123.739 120.200 -0.263 0.000 2.366 69 E HA 0.511 4.848 4.350 -0.022 0.000 0.266 69 E C -1.126 175.336 176.600 -0.229 0.000 1.051 69 E CA -0.136 56.196 56.400 -0.115 0.000 0.884 69 E CB 1.173 30.822 29.700 -0.086 0.000 1.006 69 E HN 0.457 nan 8.360 nan 0.000 0.417 70 F N 0.433 120.373 119.950 -0.017 0.000 2.579 70 F HA 0.160 4.675 4.527 -0.021 0.000 0.324 70 F C 0.243 176.063 175.800 0.034 0.000 1.058 70 F CA -1.134 56.877 58.000 0.019 0.000 0.944 70 F CB 1.246 40.253 39.000 0.011 0.000 1.245 70 F HN 0.298 nan 8.300 nan 0.000 0.477 71 D N 1.379 121.911 120.400 0.220 0.000 2.338 71 D HA 0.094 4.721 4.640 -0.022 0.000 0.255 71 D C -0.218 176.193 176.300 0.185 0.000 1.237 71 D CA -0.131 53.963 54.000 0.157 0.000 0.883 71 D CB 0.397 41.264 40.800 0.112 0.000 1.087 71 D HN 0.512 nan 8.370 nan 0.000 0.485 72 D N 1.219 121.742 120.400 0.206 0.000 2.643 72 D HA -0.022 4.605 4.640 -0.022 0.000 0.244 72 D C 0.592 177.050 176.300 0.263 0.000 1.257 72 D CA -0.286 53.861 54.000 0.245 0.000 0.831 72 D CB -0.335 40.721 40.800 0.428 0.000 1.043 72 D HN 0.187 nan 8.370 nan 0.000 0.488 73 S N -1.169 114.637 115.700 0.178 0.000 2.558 73 S HA 0.094 4.551 4.470 -0.022 0.000 0.217 73 S C 0.673 175.342 174.600 0.115 0.000 0.975 73 S CA -0.067 58.228 58.200 0.157 0.000 0.912 73 S CB 0.075 63.342 63.200 0.111 0.000 0.776 73 S HN 0.300 nan 8.310 nan 0.000 0.526 74 Q N -0.065 119.786 119.800 0.086 0.000 2.590 74 Q HA 0.313 4.640 4.340 -0.022 0.000 0.295 74 Q C -1.881 174.127 176.000 0.012 0.000 0.973 74 Q CA -0.920 54.910 55.803 0.045 0.000 0.768 74 Q CB 0.971 29.734 28.738 0.042 0.000 1.479 74 Q HN 0.054 nan 8.270 nan 0.000 0.419 75 D N 1.744 122.137 120.400 -0.012 0.000 2.600 75 D HA 0.059 4.686 4.640 -0.022 0.000 0.226 75 D C 0.236 176.538 176.300 0.005 0.000 1.119 75 D CA 0.480 54.462 54.000 -0.030 0.000 1.051 75 D CB 0.426 41.201 40.800 -0.042 0.000 1.106 75 D HN 0.302 nan 8.370 nan 0.000 0.491 76 K N 0.295 120.710 120.400 0.025 0.000 2.099 76 K HA 0.143 4.450 4.320 -0.022 0.000 0.203 76 K C 0.781 177.422 176.600 0.069 0.000 1.047 76 K CA 0.438 56.755 56.287 0.050 0.000 0.963 76 K CB 0.542 33.084 32.500 0.071 0.000 0.759 76 K HN 0.114 nan 8.250 nan 0.000 0.451 77 A N 1.995 124.853 122.820 0.064 0.000 2.323 77 A HA 0.475 4.782 4.320 -0.022 0.000 0.305 77 A C -0.474 177.212 177.584 0.170 0.000 1.275 77 A CA -0.674 51.439 52.037 0.127 0.000 0.804 77 A CB 0.613 19.558 19.000 -0.091 0.000 1.152 77 A HN 0.050 nan 8.150 nan 0.000 0.487 78 V N 0.471 120.505 119.914 0.199 0.000 3.074 78 V HA 0.914 5.021 4.120 -0.022 0.000 0.314 78 V C -1.034 175.096 176.094 0.061 0.000 1.117 78 V CA -1.071 61.308 62.300 0.132 0.000 1.014 78 V CB 1.777 33.609 31.823 0.016 0.000 1.057 78 V HN 0.904 nan 8.190 nan 0.000 0.438 79 L N 2.212 123.419 121.223 -0.026 0.000 2.356 79 L HA 0.807 5.134 4.340 -0.022 0.000 0.277 79 L C -0.341 176.439 176.870 -0.150 0.000 0.996 79 L CA 0.016 54.719 54.840 -0.228 0.000 0.822 79 L CB 1.388 43.091 42.059 -0.593 0.000 1.256 79 L HN 0.960 nan 8.230 nan 0.000 0.413 80 K N 2.754 123.057 120.400 -0.161 0.000 2.399 80 K HA 0.887 5.194 4.320 -0.022 0.000 0.260 80 K C -0.248 176.271 176.600 -0.135 0.000 1.049 80 K CA -0.623 55.603 56.287 -0.101 0.000 0.890 80 K CB 1.748 34.211 32.500 -0.063 0.000 1.430 80 K HN 0.886 nan 8.250 nan 0.000 0.459 81 G N 0.004 108.750 108.800 -0.090 0.000 2.598 81 G HA2 0.054 4.001 3.960 -0.022 0.000 0.244 81 G HA3 0.054 4.001 3.960 -0.022 0.000 0.244 81 G C 0.478 175.312 174.900 -0.110 0.000 1.302 81 G CA 0.065 45.117 45.100 -0.080 0.000 0.903 81 G HN 1.312 nan 8.290 nan 0.000 0.575 82 G N -0.853 107.909 108.800 -0.063 0.000 2.574 82 G HA2 -0.033 3.914 3.960 -0.022 0.000 0.286 82 G HA3 -0.033 3.914 3.960 -0.022 0.000 0.286 82 G C -0.412 174.488 174.900 0.001 0.000 1.212 82 G CA 1.623 46.697 45.100 -0.042 0.000 0.979 82 G HN 1.597 nan 8.290 nan 0.000 0.557 83 P HA 0.263 nan 4.420 nan 0.000 0.255 83 P C 0.669 177.941 177.300 -0.046 0.000 1.248 83 P CA 0.163 63.264 63.100 0.001 0.000 0.807 83 P CB 0.012 31.733 31.700 0.035 0.000 1.150 84 L N 0.668 121.828 121.223 -0.104 0.000 2.395 84 L HA 0.338 4.665 4.340 -0.022 0.000 0.269 84 L C 0.318 177.201 176.870 0.021 0.000 1.133 84 L CA -0.073 54.717 54.840 -0.083 0.000 0.812 84 L CB 0.453 42.375 42.059 -0.228 0.000 1.125 84 L HN -0.213 nan 8.230 nan 0.000 0.452 85 D N 2.889 123.351 120.400 0.104 0.000 2.446 85 D HA 0.544 5.171 4.640 -0.022 0.000 0.251 85 D C 0.251 176.603 176.300 0.086 0.000 1.137 85 D CA 0.189 54.234 54.000 0.075 0.000 0.890 85 D CB 1.814 42.643 40.800 0.049 0.000 1.071 85 D HN 0.790 nan 8.370 nan 0.000 0.528 86 G N 1.358 110.191 108.800 0.054 0.000 2.373 86 G HA2 -0.073 3.874 3.960 -0.022 0.000 0.634 86 G HA3 -0.073 3.874 3.960 -0.022 0.000 0.634 86 G C -0.829 174.090 174.900 0.032 0.000 1.267 86 G CA -0.951 44.143 45.100 -0.009 0.000 1.008 86 G HN 0.254 nan 8.290 nan 0.000 0.497 87 T N 0.772 115.275 114.554 -0.085 0.000 2.794 87 T HA 0.635 4.972 4.350 -0.022 0.000 0.280 87 T C -1.224 173.370 174.700 -0.177 0.000 0.987 87 T CA 0.003 62.066 62.100 -0.062 0.000 0.993 87 T CB 1.112 69.914 68.868 -0.110 0.000 0.939 87 T HN 0.465 nan 8.240 nan 0.000 0.449 88 Y N 1.998 122.198 120.300 -0.167 0.000 2.341 88 Y HA 0.471 5.007 4.550 -0.023 0.000 0.338 88 Y C 0.823 176.622 175.900 -0.168 0.000 0.965 88 Y CA -1.094 56.902 58.100 -0.173 0.000 1.108 88 Y CB 1.174 39.565 38.460 -0.115 0.000 1.180 88 Y HN 0.356 nan 8.280 nan 0.000 0.458 89 R N 2.678 122.997 120.500 -0.301 0.000 2.349 89 R HA 0.395 4.722 4.340 -0.022 0.000 0.299 89 R C -0.921 175.304 176.300 -0.126 0.000 1.027 89 R CA -1.136 54.790 56.100 -0.290 0.000 0.958 89 R CB 1.234 31.158 30.300 -0.627 0.000 1.047 89 R HN 0.541 nan 8.270 nan 0.000 0.468 90 L N 3.965 125.159 121.223 -0.049 0.000 2.410 90 L HA 0.103 4.430 4.340 -0.022 0.000 0.273 90 L C 0.508 177.313 176.870 -0.109 0.000 1.152 90 L CA 0.814 55.464 54.840 -0.317 0.000 0.855 90 L CB 0.555 42.283 42.059 -0.552 0.000 1.129 90 L HN 0.816 nan 8.230 nan 0.000 0.463 91 I N 2.240 122.807 120.570 -0.005 0.000 3.971 91 I HA 0.207 4.364 4.170 -0.022 0.000 0.303 91 I C -0.454 175.753 176.117 0.150 0.000 1.233 91 I CA 0.017 61.413 61.300 0.159 0.000 1.346 91 I CB 0.286 38.429 38.000 0.239 0.000 1.273 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.547 120.404 119.800 0.096 0.000 2.647 92 Q HA 0.390 4.717 4.340 -0.022 0.000 0.283 92 Q C -1.282 174.824 176.000 0.177 0.000 0.943 92 Q CA -0.794 55.102 55.803 0.155 0.000 0.813 92 Q CB 1.300 30.068 28.738 0.051 0.000 1.477 92 Q HN 0.161 nan 8.270 nan 0.000 0.393 93 F N -1.078 118.962 119.950 0.150 0.000 2.599 93 F HA 0.935 5.453 4.527 -0.014 0.000 0.311 93 F C -0.885 174.898 175.800 -0.027 0.000 1.076 93 F CA -0.589 57.405 58.000 -0.009 0.000 0.937 93 F CB 1.934 40.889 39.000 -0.075 0.000 1.282 93 F HN 0.889 nan 8.300 nan 0.000 0.460 94 H N -0.500 118.644 119.070 0.123 0.000 2.933 94 H HA 0.638 5.185 4.556 -0.016 0.000 0.310 94 H C -2.276 172.906 175.328 -0.244 0.000 1.351 94 H CA -1.166 54.810 56.048 -0.120 0.000 1.137 94 H CB 1.708 31.402 29.762 -0.114 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.539 95 F N -0.201 119.734 119.950 -0.026 0.000 2.611 95 F HA 0.490 5.000 4.527 -0.029 0.000 0.324 95 F C 0.101 175.978 175.800 0.129 0.000 1.061 95 F CA -0.672 57.429 58.000 0.169 0.000 0.954 95 F CB 1.932 41.221 39.000 0.481 0.000 1.301 95 F HN 0.420 nan 8.300 nan 0.000 0.482 96 H N 0.178 119.598 119.070 0.584 0.000 2.589 96 H HA 0.363 4.909 4.556 -0.016 0.000 0.351 96 H C -1.502 174.132 175.328 0.510 0.000 1.074 96 H CA -0.947 55.322 56.048 0.368 0.000 1.203 96 H CB 2.068 31.993 29.762 0.270 0.000 1.558 96 H HN 0.829 nan 8.280 nan 0.000 0.522 97 W N 1.704 123.248 121.300 0.406 0.000 3.038 97 W HA 0.716 5.352 4.660 -0.039 0.000 0.347 97 W C -0.716 175.996 176.519 0.321 0.000 1.219 97 W CA -1.316 56.206 57.345 0.296 0.000 1.142 97 W CB 0.607 30.230 29.460 0.270 0.000 1.484 97 W HN 0.680 nan 8.180 nan 0.000 0.586 98 G N -0.327 108.729 108.800 0.427 0.000 2.820 98 G HA2 0.427 4.374 3.960 -0.022 0.000 0.291 98 G HA3 0.427 4.374 3.960 -0.022 0.000 0.291 98 G C 0.131 175.251 174.900 0.365 0.000 1.323 98 G CA -0.428 44.893 45.100 0.369 0.000 1.055 98 G HN 0.907 nan 8.290 nan 0.000 0.520 99 S N -1.564 114.312 115.700 0.292 0.000 2.524 99 S HA 0.326 4.783 4.470 -0.022 0.000 0.216 99 S C 0.589 175.293 174.600 0.173 0.000 0.987 99 S CA -0.008 58.330 58.200 0.230 0.000 0.909 99 S CB -0.285 63.031 63.200 0.195 0.000 0.781 99 S HN 0.297 nan 8.310 nan 0.000 0.521 100 L N 0.797 122.115 121.223 0.158 0.000 2.376 100 L HA 0.496 4.823 4.340 -0.022 0.000 0.258 100 L C -0.083 176.834 176.870 0.079 0.000 1.013 100 L CA -0.910 53.991 54.840 0.102 0.000 0.822 100 L CB 1.605 43.715 42.059 0.085 0.000 1.388 100 L HN -0.174 nan 8.230 nan 0.000 0.413 101 D N 1.272 121.700 120.400 0.047 0.000 2.263 101 D HA -0.082 4.545 4.640 -0.022 0.000 0.208 101 D C 1.682 177.982 176.300 -0.001 0.000 0.971 101 D CA 1.227 55.243 54.000 0.026 0.000 0.867 101 D CB 0.112 40.919 40.800 0.012 0.000 0.929 101 D HN 0.826 nan 8.370 nan 0.000 0.492 102 G N 0.069 108.862 108.800 -0.011 0.000 2.920 102 G HA2 -0.017 3.930 3.960 -0.022 0.000 0.208 102 G HA3 -0.017 3.930 3.960 -0.022 0.000 0.208 102 G C 0.493 175.334 174.900 -0.097 0.000 1.159 102 G CA -0.009 45.059 45.100 -0.054 0.000 0.784 102 G HN 0.355 nan 8.290 nan 0.000 0.535 103 Q N -3.369 116.377 119.800 -0.090 0.000 2.534 103 Q HA 0.601 4.928 4.340 -0.022 0.000 0.290 103 Q C 0.098 175.947 176.000 -0.251 0.000 0.991 103 Q CA -0.516 55.141 55.803 -0.244 0.000 0.783 103 Q CB 1.487 30.125 28.738 -0.165 0.000 1.470 103 Q HN 0.381 nan 8.270 nan 0.000 0.406 104 G N 0.523 108.932 108.800 -0.652 0.000 3.211 104 G HA2 -0.169 3.778 3.960 -0.022 0.000 0.202 104 G HA3 -0.169 3.778 3.960 -0.022 0.000 0.202 104 G C 0.077 174.817 174.900 -0.267 0.000 1.035 104 G CA 0.084 44.948 45.100 -0.393 0.000 0.846 104 G HN 1.135 nan 8.290 nan 0.000 0.464 105 S N 0.465 116.064 115.700 -0.170 0.000 2.603 105 S HA 0.601 5.058 4.470 -0.022 0.000 0.268 105 S C 0.840 175.447 174.600 0.012 0.000 1.317 105 S CA 0.610 58.878 58.200 0.113 0.000 1.012 105 S CB 2.076 65.498 63.200 0.369 0.000 0.926 105 S HN 0.365 nan 8.310 nan 0.000 0.539 106 E N 0.617 120.927 120.200 0.183 0.000 2.079 106 E HA 0.040 4.377 4.350 -0.022 0.000 0.191 106 E C -0.076 176.542 176.600 0.030 0.000 0.961 106 E CA 0.488 56.956 56.400 0.113 0.000 0.823 106 E CB -0.162 29.566 29.700 0.048 0.000 0.789 106 E HN 0.767 nan 8.360 nan 0.000 0.459 107 H N 0.552 119.749 119.070 0.212 0.000 2.607 107 H HA 0.158 4.701 4.556 -0.022 0.000 0.367 107 H C 0.085 175.569 175.328 0.260 0.000 1.181 107 H CA 0.439 56.612 56.048 0.208 0.000 1.402 107 H CB 1.010 30.941 29.762 0.281 0.000 1.474 107 H HN 0.020 nan 8.280 nan 0.000 0.596 108 T N -1.292 113.387 114.554 0.208 0.000 2.906 108 T HA 0.610 4.947 4.350 -0.022 0.000 0.295 108 T C -0.969 173.713 174.700 -0.029 0.000 1.075 108 T CA -1.005 61.107 62.100 0.020 0.000 1.005 108 T CB 1.207 70.036 68.868 -0.064 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.351 122.188 119.914 -0.128 0.000 2.376 109 V HA 0.368 4.475 4.120 -0.022 0.000 0.287 109 V C -0.549 175.462 176.094 -0.140 0.000 1.015 109 V CA -0.607 61.600 62.300 -0.155 0.000 0.834 109 V CB 0.741 32.514 31.823 -0.083 0.000 1.001 109 V HN 1.121 nan 8.190 nan 0.000 0.428 110 D N 4.828 125.147 120.400 -0.135 0.000 2.708 110 D HA -0.170 4.457 4.640 -0.022 0.000 0.236 110 D C 1.035 177.284 176.300 -0.086 0.000 1.146 110 D CA 0.901 54.851 54.000 -0.084 0.000 0.662 110 D CB -0.433 40.342 40.800 -0.042 0.000 1.059 110 D HN 0.813 nan 8.370 nan 0.000 0.428 111 K N -2.679 117.662 120.400 -0.099 0.000 3.547 111 K HA -0.265 4.042 4.320 -0.022 0.000 0.309 111 K C 0.554 177.070 176.600 -0.140 0.000 1.324 111 K CA 1.340 57.567 56.287 -0.099 0.000 0.988 111 K CB -1.387 31.069 32.500 -0.073 0.000 1.261 111 K HN 0.602 nan 8.250 nan 0.000 0.444 112 K N 2.327 122.615 120.400 -0.187 0.000 2.339 112 K HA 0.151 4.458 4.320 -0.022 0.000 0.286 112 K C -0.388 175.983 176.600 -0.382 0.000 1.050 112 K CA 0.020 56.131 56.287 -0.294 0.000 0.956 112 K CB 0.561 32.846 32.500 -0.359 0.000 0.990 112 K HN -0.018 nan 8.250 nan 0.000 0.475 113 K N 3.212 123.382 120.400 -0.383 0.000 2.138 113 K HA 0.226 4.533 4.320 -0.022 0.000 0.263 113 K C -0.973 175.349 176.600 -0.464 0.000 0.965 113 K CA -0.671 55.404 56.287 -0.355 0.000 0.868 113 K CB 0.988 33.303 32.500 -0.309 0.000 1.083 113 K HN 0.389 nan 8.250 nan 0.000 0.443 114 Y N -0.294 119.890 120.300 -0.193 0.000 2.519 114 Y HA 0.244 4.780 4.550 -0.023 0.000 0.324 114 Y C 1.271 177.141 175.900 -0.051 0.000 1.214 114 Y CA -0.310 57.727 58.100 -0.104 0.000 1.260 114 Y CB 1.321 39.756 38.460 -0.041 0.000 1.311 114 Y HN 0.741 nan 8.280 nan 0.000 0.505 115 A N 0.857 123.786 122.820 0.181 0.000 2.015 115 A HA 0.364 4.671 4.320 -0.022 0.000 0.219 115 A C 0.746 178.435 177.584 0.175 0.000 1.163 115 A CA 1.660 53.767 52.037 0.116 0.000 0.646 115 A CB -0.520 18.531 19.000 0.084 0.000 0.806 115 A HN 0.763 nan 8.150 nan 0.000 0.448 116 A N -1.768 121.203 122.820 0.253 0.000 2.564 116 A HA 0.658 4.965 4.320 -0.022 0.000 0.291 116 A C -1.053 176.763 177.584 0.386 0.000 1.102 116 A CA -0.233 52.010 52.037 0.344 0.000 0.660 116 A CB 0.704 19.903 19.000 0.331 0.000 1.283 116 A HN 0.217 nan 8.150 nan 0.000 0.430 117 E N 0.024 120.472 120.200 0.413 0.000 2.278 117 E HA 0.512 4.849 4.350 -0.022 0.000 0.272 117 E C -1.997 174.698 176.600 0.159 0.000 0.890 117 E CA -0.647 55.919 56.400 0.276 0.000 0.770 117 E CB 1.761 31.602 29.700 0.235 0.000 1.212 117 E HN 0.759 nan 8.360 nan 0.000 0.415 118 L N 4.642 125.890 121.223 0.041 0.000 2.289 118 L HA 0.428 4.755 4.340 -0.022 0.000 0.285 118 L C -1.477 175.327 176.870 -0.109 0.000 1.049 118 L CA -0.069 54.620 54.840 -0.252 0.000 0.804 118 L CB 0.959 42.847 42.059 -0.285 0.000 1.195 118 L HN 0.631 nan 8.230 nan 0.000 0.428 119 H N 5.605 124.517 119.070 -0.263 0.000 2.646 119 H HA 0.461 5.003 4.556 -0.023 0.000 0.328 119 H C -1.043 174.173 175.328 -0.186 0.000 0.998 119 H CA -0.831 55.121 56.048 -0.160 0.000 1.225 119 H CB 1.455 31.125 29.762 -0.152 0.000 1.457 119 H HN 0.504 nan 8.280 nan 0.000 0.505 120 L N 4.807 126.072 121.223 0.070 0.000 2.283 120 L HA 0.245 4.572 4.340 -0.022 0.000 0.281 120 L C -0.425 176.445 176.870 -0.000 0.000 1.033 120 L CA -0.664 54.201 54.840 0.043 0.000 0.848 120 L CB 0.957 43.069 42.059 0.090 0.000 1.226 120 L HN 0.365 nan 8.230 nan 0.000 0.429 121 V N 2.495 122.391 119.914 -0.031 0.000 2.461 121 V HA 0.263 4.370 4.120 -0.022 0.000 0.275 121 V C -0.312 175.746 176.094 -0.060 0.000 1.047 121 V CA -0.451 61.883 62.300 0.057 0.000 0.955 121 V CB 0.596 32.535 31.823 0.193 0.000 0.988 121 V HN 0.596 nan 8.190 nan 0.000 0.471 122 H N 3.425 122.598 119.070 0.171 0.000 2.690 122 H HA 0.641 5.185 4.556 -0.019 0.000 0.368 122 H C -0.675 174.901 175.328 0.414 0.000 1.150 122 H CA -0.706 55.472 56.048 0.215 0.000 1.174 122 H CB 1.539 31.376 29.762 0.124 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.130 122.669 121.300 0.399 0.000 2.761 123 W HA 0.439 5.086 4.660 -0.022 0.000 0.340 123 W C -0.727 175.807 176.519 0.025 0.000 1.072 123 W CA -0.907 56.609 57.345 0.286 0.000 1.215 123 W CB 1.010 30.643 29.460 0.290 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 3.080 121.761 118.700 -0.032 0.000 2.438 124 N HA -0.001 4.726 4.740 -0.022 0.000 0.267 124 N C 0.627 176.053 175.510 -0.141 0.000 1.222 124 N CA 0.560 53.248 53.050 -0.605 0.000 0.930 124 N CB 0.891 39.069 38.487 -0.514 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.728 122.083 120.300 0.093 0.000 2.457 128 Y HA 0.388 4.925 4.550 -0.022 0.000 0.263 128 Y C 1.816 177.767 175.900 0.086 0.000 1.164 128 Y CA 0.474 58.618 58.100 0.073 0.000 1.274 128 Y CB 0.923 39.406 38.460 0.038 0.000 1.097 128 Y HN 0.479 nan 8.280 nan 0.000 0.523 129 G N 0.765 109.742 108.800 0.296 0.000 5.045 129 G HA2 -0.348 3.599 3.960 -0.022 0.000 0.229 129 G HA3 -0.348 3.599 3.960 -0.022 0.000 0.229 129 G C -0.110 174.862 174.900 0.119 0.000 1.440 129 G CA 0.463 45.698 45.100 0.226 0.000 0.936 129 G HN 0.487 nan 8.290 nan 0.000 0.690 130 D N -1.096 119.157 120.400 -0.245 0.000 2.523 130 D HA 0.642 5.269 4.640 -0.022 0.000 0.236 130 D C 0.728 176.468 176.300 -0.934 0.000 1.094 130 D CA -0.395 53.158 54.000 -0.746 0.000 0.942 130 D CB 0.542 41.153 40.800 -0.315 0.000 1.447 130 D HN 0.316 nan 8.370 nan 0.000 0.479 131 F N 0.960 120.132 119.950 -1.295 0.000 2.126 131 F HA 0.036 4.552 4.527 -0.018 0.000 0.299 131 F C 2.196 177.766 175.800 -0.383 0.000 1.096 131 F CA 2.406 59.883 58.000 -0.872 0.000 1.255 131 F CB -0.478 38.121 39.000 -0.669 0.000 0.997 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N 0.356 109.019 108.800 -0.228 0.000 2.442 132 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.219 132 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.219 132 G C 1.699 176.444 174.900 -0.257 0.000 1.141 132 G CA 0.848 45.828 45.100 -0.201 0.000 0.763 132 G HN 0.221 nan 8.290 nan 0.000 0.554 133 K N 0.855 121.112 120.400 -0.239 0.000 2.116 133 K HA 0.233 4.540 4.320 -0.022 0.000 0.203 133 K C 2.791 179.211 176.600 -0.301 0.000 1.052 133 K CA 0.957 57.123 56.287 -0.202 0.000 0.952 133 K CB -0.814 31.630 32.500 -0.094 0.000 0.729 133 K HN 0.245 nan 8.250 nan 0.000 0.446 134 A N 1.745 124.391 122.820 -0.290 0.000 1.933 134 A HA -0.127 4.180 4.320 -0.022 0.000 0.218 134 A C 2.261 179.627 177.584 -0.363 0.000 1.175 134 A CA 1.906 53.785 52.037 -0.264 0.000 0.628 134 A CB -0.846 18.155 19.000 0.001 0.000 0.814 134 A HN 0.151 nan 8.150 nan 0.000 0.444 135 V N -2.705 116.926 119.914 -0.471 0.000 3.241 135 V HA -0.152 3.955 4.120 -0.022 0.000 0.269 135 V C 1.538 177.472 176.094 -0.267 0.000 1.151 135 V CA 1.898 63.962 62.300 -0.394 0.000 1.158 135 V CB -1.011 30.524 31.823 -0.480 0.000 0.764 135 V HN 0.626 nan 8.190 nan 0.000 0.508 136 Q N -0.086 119.544 119.800 -0.283 0.000 2.360 136 Q HA 0.209 4.536 4.340 -0.022 0.000 0.202 136 Q C 0.067 175.920 176.000 -0.244 0.000 0.915 136 Q CA 0.076 55.746 55.803 -0.222 0.000 0.943 136 Q CB 0.335 28.953 28.738 -0.199 0.000 1.064 136 Q HN 0.640 nan 8.270 nan 0.000 0.511 137 Q N 0.219 119.825 119.800 -0.324 0.000 2.345 137 Q HA 0.208 4.535 4.340 -0.022 0.000 0.268 137 Q C -1.909 174.006 176.000 -0.142 0.000 1.054 137 Q CA -2.202 53.411 55.803 -0.317 0.000 0.835 137 Q CB 1.298 29.601 28.738 -0.725 0.000 1.339 137 Q HN -0.079 nan 8.270 nan 0.000 0.447 138 P HA -0.127 nan 4.420 nan 0.000 0.222 138 P C 0.093 177.420 177.300 0.045 0.000 1.147 138 P CA 1.265 64.366 63.100 0.002 0.000 0.790 138 P CB 0.432 32.145 31.700 0.021 0.000 0.780 139 D N -1.539 118.920 120.400 0.099 0.000 2.623 139 D HA 0.134 4.761 4.640 -0.022 0.000 0.252 139 D C 1.569 178.055 176.300 0.310 0.000 1.294 139 D CA -0.440 53.677 54.000 0.195 0.000 0.824 139 D CB -0.888 40.045 40.800 0.223 0.000 1.070 139 D HN 0.007 nan 8.370 nan 0.000 0.487 140 G N 0.340 109.244 108.800 0.173 0.000 2.403 140 G HA2 0.104 4.051 3.960 -0.022 0.000 0.216 140 G HA3 0.104 4.051 3.960 -0.022 0.000 0.216 140 G C 0.676 175.754 174.900 0.298 0.000 1.154 140 G CA 0.345 45.556 45.100 0.184 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.538 141 L N -0.382 120.985 121.223 0.240 0.000 2.341 141 L HA 0.738 5.065 4.340 -0.022 0.000 0.267 141 L C -0.681 176.243 176.870 0.090 0.000 1.009 141 L CA -1.133 53.861 54.840 0.257 0.000 0.819 141 L CB 2.489 44.600 42.059 0.088 0.000 1.323 141 L HN 0.016 nan 8.230 nan 0.000 0.425 142 A N 2.075 124.891 122.820 -0.007 0.000 2.522 142 A HA 0.651 4.958 4.320 -0.022 0.000 0.285 142 A C -1.027 176.395 177.584 -0.270 0.000 1.198 142 A CA -0.378 51.434 52.037 -0.374 0.000 0.742 142 A CB 1.113 19.573 19.000 -0.901 0.000 1.176 142 A HN 0.325 nan 8.150 nan 0.000 0.444 143 V N 3.219 122.845 119.914 -0.479 0.000 2.394 143 V HA 0.351 4.458 4.120 -0.022 0.000 0.282 143 V C -0.215 175.695 176.094 -0.306 0.000 1.031 143 V CA -0.509 61.514 62.300 -0.460 0.000 0.881 143 V CB 1.302 32.470 31.823 -1.091 0.000 0.982 143 V HN 0.774 nan 8.190 nan 0.000 0.451 144 L N 5.278 126.466 121.223 -0.057 0.000 2.265 144 L HA 0.757 5.084 4.340 -0.022 0.000 0.288 144 L C 0.589 177.519 176.870 0.100 0.000 1.058 144 L CA 0.427 55.264 54.840 -0.005 0.000 0.809 144 L CB 0.838 42.917 42.059 0.033 0.000 1.179 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.402 115.287 108.800 0.142 0.000 2.372 145 G HA2 0.639 4.586 3.960 -0.022 0.000 0.323 145 G HA3 0.639 4.586 3.960 -0.022 0.000 0.323 145 G C -0.935 173.914 174.900 -0.085 0.000 1.152 145 G CA -0.421 44.794 45.100 0.192 0.000 0.906 145 G HN 0.578 nan 8.290 nan 0.000 0.460 146 I N 1.610 122.115 120.570 -0.108 0.000 2.466 146 I HA 0.335 4.492 4.170 -0.022 0.000 0.289 146 I C -0.827 175.182 176.117 -0.179 0.000 1.026 146 I CA -0.694 60.502 61.300 -0.175 0.000 1.078 146 I CB 2.144 40.111 38.000 -0.055 0.000 1.249 146 I HN 0.243 nan 8.210 nan 0.000 0.429 147 F N 5.836 125.748 119.950 -0.063 0.000 2.389 147 F HA 0.430 4.944 4.527 -0.022 0.000 0.337 147 F C -0.077 175.636 175.800 -0.145 0.000 1.112 147 F CA -0.453 57.423 58.000 -0.207 0.000 1.192 147 F CB 0.713 39.240 39.000 -0.788 0.000 1.185 147 F HN 0.141 nan 8.300 nan 0.000 0.552 148 L N 3.253 124.589 121.223 0.188 0.000 2.341 148 L HA 0.456 4.783 4.340 -0.022 0.000 0.278 148 L C -0.394 176.590 176.870 0.190 0.000 1.005 148 L CA -0.704 54.226 54.840 0.151 0.000 0.818 148 L CB 1.763 43.915 42.059 0.154 0.000 1.259 148 L HN 0.594 nan 8.230 nan 0.000 0.418 149 K N 1.922 122.417 120.400 0.158 0.000 2.267 149 K HA 0.805 5.112 4.320 -0.022 0.000 0.246 149 K C -1.166 175.486 176.600 0.087 0.000 0.954 149 K CA -0.924 55.478 56.287 0.193 0.000 0.824 149 K CB 2.041 34.684 32.500 0.239 0.000 1.167 149 K HN 0.162 nan 8.250 nan 0.000 0.431 150 V N 1.895 121.844 119.914 0.059 0.000 2.461 150 V HA 0.471 4.578 4.120 -0.022 0.000 0.275 150 V C 0.576 176.681 176.094 0.019 0.000 1.047 150 V CA 0.729 63.039 62.300 0.017 0.000 0.955 150 V CB 0.294 32.119 31.823 0.002 0.000 0.988 150 V HN 1.114 nan 8.190 nan 0.000 0.471 151 G N 3.658 112.464 108.800 0.009 0.000 3.074 151 G HA2 0.184 4.131 3.960 -0.022 0.000 0.127 151 G HA3 0.184 4.131 3.960 -0.022 0.000 0.127 151 G C -0.250 174.653 174.900 0.005 0.000 1.216 151 G CA -0.119 44.988 45.100 0.011 0.000 1.390 151 G HN 0.539 nan 8.290 nan 0.000 0.676 152 S N 0.907 116.613 115.700 0.010 0.000 2.592 152 S HA 0.617 5.074 4.470 -0.022 0.000 0.271 152 S C 0.671 175.275 174.600 0.006 0.000 1.326 152 S CA 0.214 58.419 58.200 0.008 0.000 1.024 152 S CB 1.284 64.491 63.200 0.011 0.000 0.921 152 S HN 1.162 nan 8.310 nan 0.000 0.527 153 A N 1.940 124.763 122.820 0.005 0.000 2.425 153 A HA 0.415 4.722 4.320 -0.022 0.000 0.242 153 A C 0.161 177.757 177.584 0.020 0.000 1.077 153 A CA -0.134 51.907 52.037 0.006 0.000 0.781 153 A CB 0.051 19.056 19.000 0.008 0.000 1.020 153 A HN 0.570 nan 8.150 nan 0.000 0.494 154 K N 2.588 123.006 120.400 0.030 0.000 2.334 154 K HA 0.463 4.770 4.320 -0.022 0.000 0.265 154 K C -2.311 174.332 176.600 0.071 0.000 1.039 154 K CA -2.199 54.119 56.287 0.053 0.000 0.920 154 K CB 1.134 33.675 32.500 0.069 0.000 1.160 154 K HN 0.280 nan 8.250 nan 0.000 0.451 155 P HA -0.142 nan 4.420 nan 0.000 0.215 155 P C 0.897 178.261 177.300 0.107 0.000 1.157 155 P CA 1.332 64.473 63.100 0.069 0.000 0.874 155 P CB 0.224 31.952 31.700 0.047 0.000 0.790 156 G N -0.930 107.937 108.800 0.111 0.000 2.586 156 G HA2 -0.187 3.760 3.960 -0.022 0.000 0.215 156 G HA3 -0.187 3.760 3.960 -0.022 0.000 0.215 156 G C 1.276 176.370 174.900 0.324 0.000 1.128 156 G CA 0.243 45.435 45.100 0.152 0.000 0.774 156 G HN 0.251 nan 8.290 nan 0.000 0.543 157 L N -0.654 120.739 121.223 0.283 0.000 2.513 157 L HA 0.343 4.670 4.340 -0.022 0.000 0.222 157 L C 2.429 179.466 176.870 0.279 0.000 1.096 157 L CA 0.824 55.869 54.840 0.343 0.000 0.857 157 L CB 0.144 42.351 42.059 0.247 0.000 1.026 157 L HN 0.141 nan 8.230 nan 0.000 0.469 158 Q N 0.595 120.520 119.800 0.208 0.000 2.135 158 Q HA -0.282 4.045 4.340 -0.022 0.000 0.204 158 Q C 2.200 178.307 176.000 0.178 0.000 0.981 158 Q CA 2.054 57.948 55.803 0.152 0.000 0.856 158 Q CB -0.242 28.561 28.738 0.108 0.000 0.902 158 Q HN 0.538 nan 8.270 nan 0.000 0.425 159 K N -1.062 119.503 120.400 0.276 0.000 2.103 159 K HA -0.120 4.187 4.320 -0.022 0.000 0.207 159 K C 1.720 178.517 176.600 0.328 0.000 1.048 159 K CA 1.417 57.892 56.287 0.314 0.000 0.930 159 K CB 0.023 32.785 32.500 0.437 0.000 0.716 159 K HN 0.147 nan 8.250 nan 0.000 0.444 160 V N 0.505 120.580 119.914 0.268 0.000 2.323 160 V HA -0.199 3.908 4.120 -0.022 0.000 0.244 160 V C 2.290 178.299 176.094 -0.142 0.000 1.041 160 V CA 1.371 63.665 62.300 -0.010 0.000 1.025 160 V CB -0.084 31.774 31.823 0.058 0.000 0.656 160 V HN 0.143 nan 8.190 nan 0.000 0.451 161 V N 0.306 120.214 119.914 -0.010 0.000 2.332 161 V HA -0.272 3.835 4.120 -0.022 0.000 0.248 161 V C 2.220 178.262 176.094 -0.087 0.000 1.055 161 V CA 2.210 64.482 62.300 -0.047 0.000 1.038 161 V CB -0.705 31.145 31.823 0.045 0.000 0.651 161 V HN 0.562 nan 8.190 nan 0.000 0.450 162 D N 0.209 120.594 120.400 -0.025 0.000 2.264 162 D HA -0.090 4.537 4.640 -0.022 0.000 0.208 162 D C 1.930 178.193 176.300 -0.061 0.000 0.966 162 D CA 1.602 55.587 54.000 -0.025 0.000 0.864 162 D CB 0.042 40.856 40.800 0.023 0.000 0.933 162 D HN 0.572 nan 8.370 nan 0.000 0.499 163 V N -1.815 118.039 119.914 -0.101 0.000 3.608 163 V HA 0.109 4.216 4.120 -0.022 0.000 0.269 163 V C 2.102 178.038 176.094 -0.264 0.000 1.245 163 V CA 0.191 62.407 62.300 -0.141 0.000 1.138 163 V CB -0.630 31.131 31.823 -0.103 0.000 0.841 163 V HN 0.030 nan 8.190 nan 0.000 0.451 164 L N 0.122 121.138 121.223 -0.346 0.000 2.187 164 L HA -0.114 4.213 4.340 -0.022 0.000 0.213 164 L C 2.419 179.125 176.870 -0.274 0.000 1.100 164 L CA 1.797 56.378 54.840 -0.432 0.000 0.765 164 L CB -0.769 40.985 42.059 -0.509 0.000 0.904 164 L HN 0.346 nan 8.230 nan 0.000 0.437 165 D N -0.228 120.060 120.400 -0.187 0.000 2.218 165 D HA -0.137 4.490 4.640 -0.022 0.000 0.204 165 D C 2.247 178.477 176.300 -0.116 0.000 0.976 165 D CA 1.722 55.646 54.000 -0.127 0.000 0.853 165 D CB 0.118 40.865 40.800 -0.089 0.000 0.939 165 D HN 0.409 nan 8.370 nan 0.000 0.481 166 S N 0.437 116.060 115.700 -0.129 0.000 2.562 166 S HA -0.024 4.433 4.470 -0.022 0.000 0.221 166 S C 1.508 176.035 174.600 -0.121 0.000 0.975 166 S CA -0.145 57.991 58.200 -0.107 0.000 0.918 166 S CB -0.389 62.756 63.200 -0.092 0.000 0.772 166 S HN 0.426 nan 8.310 nan 0.000 0.531 167 I N -2.345 118.126 120.570 -0.165 0.000 3.083 167 I HA 0.501 4.658 4.170 -0.022 0.000 0.336 167 I C 1.001 177.031 176.117 -0.146 0.000 1.497 167 I CA -0.764 60.441 61.300 -0.158 0.000 0.936 167 I CB 0.441 38.314 38.000 -0.211 0.000 1.671 167 I HN -0.042 nan 8.210 nan 0.000 0.535 168 K N 1.844 122.174 120.400 -0.117 0.000 2.103 168 K HA -0.076 4.231 4.320 -0.022 0.000 0.207 168 K C 0.833 177.399 176.600 -0.057 0.000 1.048 168 K CA 1.982 58.214 56.287 -0.092 0.000 0.930 168 K CB 0.040 32.498 32.500 -0.069 0.000 0.716 168 K HN 0.702 nan 8.250 nan 0.000 0.444 169 T N -1.498 113.030 114.554 -0.044 0.000 2.945 169 T HA 0.239 4.576 4.350 -0.022 0.000 0.286 169 T C -0.549 174.139 174.700 -0.019 0.000 1.025 169 T CA -1.102 60.986 62.100 -0.019 0.000 1.039 169 T CB 1.801 70.663 68.868 -0.010 0.000 1.068 169 T HN 0.093 nan 8.240 nan 0.000 0.497 170 K N 0.165 120.566 120.400 0.001 0.000 2.484 170 K HA 0.312 4.619 4.320 -0.022 0.000 0.280 170 K C 1.404 177.991 176.600 -0.022 0.000 1.013 170 K CA 1.285 57.568 56.287 -0.007 0.000 1.029 170 K CB -0.610 31.896 32.500 0.009 0.000 0.902 170 K HN 1.100 nan 8.250 nan 0.000 0.481 171 G N 3.083 111.862 108.800 -0.035 0.000 2.234 171 G HA2 -0.200 3.747 3.960 -0.022 0.000 0.235 171 G HA3 -0.200 3.747 3.960 -0.022 0.000 0.235 171 G C -0.316 174.559 174.900 -0.042 0.000 0.997 171 G CA -0.211 44.868 45.100 -0.036 0.000 0.623 171 G HN 0.543 nan 8.290 nan 0.000 0.514 172 K N 1.576 121.948 120.400 -0.048 0.000 2.270 172 K HA 0.567 4.874 4.320 -0.022 0.000 0.276 172 K C 0.489 177.045 176.600 -0.073 0.000 1.023 172 K CA 0.682 56.934 56.287 -0.057 0.000 0.955 172 K CB 1.452 33.913 32.500 -0.064 0.000 0.975 172 K HN 0.837 nan 8.250 nan 0.000 0.471 173 S N -0.117 115.541 115.700 -0.071 0.000 2.595 173 S HA 0.863 5.320 4.470 -0.022 0.000 0.281 173 S C -1.206 173.348 174.600 -0.076 0.000 1.117 173 S CA -0.938 57.213 58.200 -0.081 0.000 0.873 173 S CB 2.246 65.407 63.200 -0.066 0.000 1.108 173 S HN 0.618 nan 8.310 nan 0.000 0.477 174 A N 1.089 123.860 122.820 -0.082 0.000 2.549 174 A HA 0.674 4.981 4.320 -0.022 0.000 0.297 174 A C -1.304 176.273 177.584 -0.012 0.000 1.061 174 A CA -0.841 51.165 52.037 -0.051 0.000 0.690 174 A CB 0.977 19.939 19.000 -0.065 0.000 1.287 174 A HN 0.816 nan 8.150 nan 0.000 0.402 175 D N 0.478 120.885 120.400 0.013 0.000 2.455 175 D HA 0.288 4.915 4.640 -0.022 0.000 0.241 175 D C -1.204 175.173 176.300 0.130 0.000 1.138 175 D CA 1.337 55.358 54.000 0.036 0.000 0.877 175 D CB 0.711 41.519 40.800 0.012 0.000 1.187 175 D HN 0.334 nan 8.370 nan 0.000 0.451 176 F N 1.897 121.784 119.950 -0.105 0.000 2.971 176 F HA 0.087 4.608 4.527 -0.010 0.000 0.373 176 F C -0.171 175.573 175.800 -0.093 0.000 1.288 176 F CA -0.559 57.374 58.000 -0.110 0.000 1.204 176 F CB 0.542 39.435 39.000 -0.179 0.000 1.852 176 F HN 0.091 nan 8.300 nan 0.000 0.624 177 T N -0.962 113.480 114.554 -0.187 0.000 2.927 177 T HA 0.378 4.715 4.350 -0.022 0.000 0.281 177 T C 0.352 174.931 174.700 -0.201 0.000 0.998 177 T CA -0.369 61.633 62.100 -0.163 0.000 1.019 177 T CB 1.332 70.150 68.868 -0.085 0.000 1.061 177 T HN 0.485 nan 8.240 nan 0.000 0.518 178 N N -1.202 117.432 118.700 -0.110 0.000 2.725 178 N HA -0.182 4.545 4.740 -0.022 0.000 0.249 178 N C -1.058 174.410 175.510 -0.070 0.000 1.103 178 N CA 0.492 53.498 53.050 -0.073 0.000 0.707 178 N CB -1.744 36.700 38.487 -0.071 0.000 1.043 178 N HN 0.642 nan 8.380 nan 0.000 0.553 179 F N 1.409 121.231 119.950 -0.212 0.000 2.411 179 F HA 0.359 4.878 4.527 -0.013 0.000 0.350 179 F C 0.168 176.031 175.800 0.106 0.000 1.114 179 F CA -1.097 56.828 58.000 -0.125 0.000 1.135 179 F CB 0.833 39.721 39.000 -0.187 0.000 1.120 179 F HN -0.049 nan 8.300 nan 0.000 0.495 180 D N 8.524 128.517 120.400 -0.680 0.000 2.396 180 D HA 0.254 4.881 4.640 -0.022 0.000 0.225 180 D C -1.732 174.253 176.300 -0.525 0.000 1.121 180 D CA -2.375 51.394 54.000 -0.385 0.000 0.853 180 D CB 1.678 42.325 40.800 -0.255 0.000 1.043 180 D HN 0.317 nan 8.370 nan 0.000 0.500 181 P HA -0.063 nan 4.420 nan 0.000 0.230 181 P C 0.984 178.315 177.300 0.051 0.000 1.158 181 P CA 0.327 63.452 63.100 0.042 0.000 0.769 181 P CB 0.446 32.122 31.700 -0.041 0.000 0.807 182 R N -0.169 120.368 120.500 0.062 0.000 2.237 182 R HA 0.003 4.330 4.340 -0.022 0.000 0.219 182 R C 2.406 178.715 176.300 0.015 0.000 1.080 182 R CA 1.161 57.312 56.100 0.085 0.000 0.995 182 R CB -0.870 29.466 30.300 0.060 0.000 0.875 182 R HN 0.237 nan 8.270 nan 0.000 0.462 183 G N 0.196 108.971 108.800 -0.041 0.000 2.848 183 G HA2 -0.080 3.867 3.960 -0.022 0.000 0.208 183 G HA3 -0.080 3.867 3.960 -0.022 0.000 0.208 183 G C 1.117 176.046 174.900 0.048 0.000 1.152 183 G CA 0.088 45.179 45.100 -0.015 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N -0.042 121.216 121.223 0.058 0.000 2.693 184 L HA 0.393 4.720 4.340 -0.022 0.000 0.235 184 L C 0.459 177.353 176.870 0.039 0.000 1.127 184 L CA -0.200 54.684 54.840 0.073 0.000 0.914 184 L CB 0.149 42.232 42.059 0.040 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 1.643 122.884 121.223 0.029 0.000 2.375 185 L HA 0.363 4.690 4.340 -0.022 0.000 0.271 185 L C -1.835 175.033 176.870 -0.002 0.000 1.107 185 L CA -1.767 53.077 54.840 0.008 0.000 0.806 185 L CB 0.545 42.602 42.059 -0.004 0.000 1.146 185 L HN -0.139 nan 8.230 nan 0.000 0.447 186 P HA 0.067 nan 4.420 nan 0.000 0.277 186 P C 0.125 177.405 177.300 -0.033 0.000 1.271 186 P CA -0.484 62.604 63.100 -0.021 0.000 0.795 186 P CB 1.028 32.710 31.700 -0.030 0.000 1.101 187 E N 0.040 120.218 120.200 -0.036 0.000 2.047 187 E HA -0.087 4.250 4.350 -0.022 0.000 0.191 187 E C 0.586 177.152 176.600 -0.058 0.000 0.987 187 E CA 0.675 57.050 56.400 -0.042 0.000 0.799 187 E CB -0.080 29.596 29.700 -0.039 0.000 0.752 187 E HN 0.378 nan 8.360 nan 0.000 0.449 188 S N -0.626 115.028 115.700 -0.076 0.000 2.585 188 S HA 0.288 4.745 4.470 -0.022 0.000 0.277 188 S C 0.371 174.912 174.600 -0.098 0.000 1.241 188 S CA -0.707 57.433 58.200 -0.099 0.000 1.041 188 S CB 1.092 64.205 63.200 -0.146 0.000 0.987 188 S HN 0.326 nan 8.310 nan 0.000 0.512 189 L N 2.605 123.780 121.223 -0.081 0.000 2.910 189 L HA 0.333 4.660 4.340 -0.022 0.000 0.252 189 L C -0.248 176.634 176.870 0.019 0.000 1.195 189 L CA -0.324 54.493 54.840 -0.038 0.000 1.003 189 L CB 0.061 42.105 42.059 -0.025 0.000 1.328 189 L HN 0.532 nan 8.230 nan 0.000 0.540 190 D N 1.249 121.569 120.400 -0.134 0.000 2.443 190 D HA 0.215 4.842 4.640 -0.022 0.000 0.239 190 D C -0.463 175.713 176.300 -0.207 0.000 1.136 190 D CA 0.746 54.593 54.000 -0.255 0.000 0.879 190 D CB 0.731 41.140 40.800 -0.651 0.000 1.195 190 D HN 0.120 nan 8.370 nan 0.000 0.443 191 Y N -1.461 118.748 120.300 -0.151 0.000 2.625 191 Y HA 0.598 5.135 4.550 -0.021 0.000 0.338 191 Y C -1.327 174.534 175.900 -0.065 0.000 1.123 191 Y CA -1.467 56.543 58.100 -0.149 0.000 1.046 191 Y CB 0.938 39.373 38.460 -0.042 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.659 122.219 121.300 0.434 0.000 2.578 192 W HA 0.661 5.307 4.660 -0.023 0.000 0.353 192 W C -0.613 176.173 176.519 0.446 0.000 1.088 192 W CA -0.717 56.829 57.345 0.335 0.000 1.235 192 W CB 2.168 31.787 29.460 0.265 0.000 1.362 192 W HN 0.717 nan 8.180 nan 0.000 0.592 193 T N 1.722 116.643 114.554 0.610 0.000 2.923 193 T HA 0.622 4.959 4.350 -0.022 0.000 0.311 193 T C -1.795 173.183 174.700 0.463 0.000 1.183 193 T CA -0.264 62.121 62.100 0.475 0.000 1.020 193 T CB 1.309 70.399 68.868 0.370 0.000 1.165 193 T HN 0.334 nan 8.240 nan 0.000 0.482 194 Y N 1.788 122.236 120.300 0.246 0.000 2.624 194 Y HA 0.771 5.307 4.550 -0.022 0.000 0.334 194 Y C -3.277 172.764 175.900 0.235 0.000 1.155 194 Y CA -2.512 55.709 58.100 0.201 0.000 1.046 194 Y CB 0.697 39.258 38.460 0.169 0.000 1.316 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.482 nan 4.420 nan 0.000 0.287 195 P C -0.457 176.902 177.300 0.097 0.000 1.281 195 P CA 0.401 63.531 63.100 0.050 0.000 0.781 195 P CB 1.797 33.564 31.700 0.111 0.000 0.903 196 G N 1.854 110.712 108.800 0.098 0.000 3.021 196 G HA2 0.661 4.608 3.960 -0.022 0.000 0.290 196 G HA3 0.661 4.608 3.960 -0.022 0.000 0.290 196 G C -0.879 174.203 174.900 0.303 0.000 1.291 196 G CA -0.530 44.749 45.100 0.299 0.000 0.834 196 G HN 0.594 nan 8.290 nan 0.000 0.564 197 S N -1.499 114.451 115.700 0.416 0.000 2.745 197 S HA 0.733 5.190 4.470 -0.022 0.000 0.306 197 S C -0.190 174.643 174.600 0.389 0.000 1.137 197 S CA -0.779 57.591 58.200 0.283 0.000 0.900 197 S CB 0.948 64.255 63.200 0.179 0.000 1.176 197 S HN 0.596 nan 8.310 nan 0.000 0.520 198 L N 1.350 122.696 121.223 0.206 0.000 2.483 198 L HA 0.204 4.531 4.340 -0.022 0.000 0.275 198 L C 1.835 178.841 176.870 0.226 0.000 1.220 198 L CA 0.097 55.068 54.840 0.218 0.000 0.833 198 L CB 0.246 42.351 42.059 0.076 0.000 1.102 198 L HN 1.084 nan 8.230 nan 0.000 0.490 199 T N -3.931 110.795 114.554 0.286 0.000 3.037 199 T HA 0.046 4.383 4.350 -0.022 0.000 0.251 199 T C 0.679 175.485 174.700 0.176 0.000 1.079 199 T CA 0.289 62.542 62.100 0.256 0.000 1.067 199 T CB -0.154 68.894 68.868 0.301 0.000 0.948 199 T HN 0.722 nan 8.240 nan 0.000 0.496 200 T N -0.039 114.485 114.554 -0.049 0.000 2.918 200 T HA 0.593 4.930 4.350 -0.022 0.000 0.286 200 T C -3.294 170.855 174.700 -0.918 0.000 1.026 200 T CA -2.597 59.133 62.100 -0.617 0.000 1.031 200 T CB 1.401 69.941 68.868 -0.547 0.000 1.046 200 T HN -0.204 nan 8.240 nan 0.000 0.479 201 P HA 0.122 nan 4.420 nan 0.000 0.258 201 P C -1.896 174.761 177.300 -1.073 0.000 1.172 201 P CA -0.700 61.334 63.100 -1.776 0.000 0.762 201 P CB -0.011 29.956 31.700 -2.889 0.000 0.764 202 P HA 0.255 nan 4.420 nan 0.000 0.278 202 P C 0.127 177.193 177.300 -0.390 0.000 1.502 202 P CA -0.220 62.477 63.100 -0.672 0.000 1.114 202 P CB 0.300 31.863 31.700 -0.228 0.000 1.541 203 L N -1.816 119.190 121.223 -0.363 0.000 4.040 203 L HA -0.203 4.124 4.340 -0.022 0.000 0.410 203 L C 0.127 176.965 176.870 -0.052 0.000 1.187 203 L CA 0.204 54.941 54.840 -0.171 0.000 0.956 203 L CB -1.989 39.983 42.059 -0.144 0.000 2.022 203 L HN 0.117 nan 8.230 nan 0.000 0.897 204 L N 0.856 122.041 121.223 -0.062 0.000 2.453 204 L HA 0.059 4.386 4.340 -0.022 0.000 0.272 204 L C 1.200 178.072 176.870 0.004 0.000 1.182 204 L CA 0.305 55.125 54.840 -0.032 0.000 0.858 204 L CB 0.324 42.343 42.059 -0.067 0.000 1.120 204 L HN 0.137 nan 8.230 nan 0.000 0.474 205 E N 2.723 122.932 120.200 0.016 0.000 2.028 205 E HA 0.082 4.419 4.350 -0.022 0.000 0.275 205 E C 0.157 176.766 176.600 0.016 0.000 1.171 205 E CA -0.230 56.197 56.400 0.044 0.000 1.186 205 E CB 0.080 29.813 29.700 0.055 0.000 1.256 205 E HN 0.713 nan 8.360 nan 0.000 0.474 206 C N -1.233 118.065 119.300 -0.004 0.000 3.240 206 C HA 0.400 4.847 4.460 -0.022 0.000 0.271 206 C C 0.484 175.454 174.990 -0.033 0.000 1.534 206 C CA -0.666 58.333 59.018 -0.031 0.000 1.796 206 C CB -1.069 26.621 27.740 -0.084 0.000 2.892 206 C HN 0.157 nan 8.230 nan 0.000 0.566 207 V N 1.572 121.457 119.914 -0.048 0.000 2.532 207 V HA 0.514 4.621 4.120 -0.022 0.000 0.295 207 V C 0.193 176.173 176.094 -0.190 0.000 1.041 207 V CA 0.370 62.555 62.300 -0.191 0.000 0.926 207 V CB 1.767 33.364 31.823 -0.376 0.000 0.992 207 V HN 0.432 nan 8.190 nan 0.000 0.457 208 T N 3.945 118.332 114.554 -0.278 0.000 3.042 208 T HA 0.296 4.633 4.350 -0.022 0.000 0.356 208 T C -0.555 173.948 174.700 -0.330 0.000 1.233 208 T CA -0.180 61.776 62.100 -0.240 0.000 1.038 208 T CB -0.085 68.670 68.868 -0.189 0.000 1.089 208 T HN 0.553 nan 8.240 nan 0.000 0.531 209 W N 3.388 124.478 121.300 -0.350 0.000 2.216 209 W HA 0.452 5.097 4.660 -0.026 0.000 0.326 209 W C 0.267 176.672 176.519 -0.190 0.000 1.319 209 W CA -0.600 56.551 57.345 -0.322 0.000 1.213 209 W CB 0.341 29.478 29.460 -0.539 0.000 1.171 209 W HN 0.459 nan 8.180 nan 0.000 0.557 210 I N 4.772 125.388 120.570 0.076 0.000 2.595 210 I HA 0.128 4.285 4.170 -0.022 0.000 0.275 210 I C -0.783 175.395 176.117 0.100 0.000 1.092 210 I CA -0.710 60.598 61.300 0.012 0.000 1.145 210 I CB 0.478 38.303 38.000 -0.291 0.000 1.276 210 I HN -0.075 nan 8.210 nan 0.000 0.497 211 V N 6.312 126.370 119.914 0.240 0.000 2.406 211 V HA 0.311 4.418 4.120 -0.022 0.000 0.272 211 V C 0.517 176.737 176.094 0.209 0.000 1.043 211 V CA -0.483 61.915 62.300 0.164 0.000 0.915 211 V CB 1.310 33.228 31.823 0.159 0.000 0.988 211 V HN 0.468 nan 8.190 nan 0.000 0.466 212 L N 4.691 125.938 121.223 0.040 0.000 2.416 212 L HA 0.262 4.589 4.340 -0.022 0.000 0.272 212 L C 1.674 178.547 176.870 0.004 0.000 1.161 212 L CA -0.044 54.794 54.840 -0.004 0.000 0.845 212 L CB 0.493 42.524 42.059 -0.047 0.000 1.119 212 L HN 0.704 nan 8.230 nan 0.000 0.464 213 K N 2.383 122.630 120.400 -0.256 0.000 2.097 213 K HA -0.083 4.224 4.320 -0.022 0.000 0.205 213 K C 0.662 177.232 176.600 -0.050 0.000 1.050 213 K CA 0.951 57.028 56.287 -0.349 0.000 0.938 213 K CB 0.253 32.199 32.500 -0.923 0.000 0.718 213 K HN 0.627 nan 8.250 nan 0.000 0.442 214 E N 1.873 122.009 120.200 -0.106 0.000 2.194 214 E HA 0.174 4.511 4.350 -0.022 0.000 0.284 214 E C -2.441 174.161 176.600 0.004 0.000 1.035 214 E CA -2.578 53.794 56.400 -0.048 0.000 0.836 214 E CB 1.188 30.835 29.700 -0.089 0.000 1.070 214 E HN 0.102 nan 8.360 nan 0.000 0.401 215 P HA 0.230 nan 4.420 nan 0.000 0.278 215 P C -0.801 176.509 177.300 0.016 0.000 1.258 215 P CA -0.372 62.725 63.100 -0.004 0.000 0.811 215 P CB 0.604 32.242 31.700 -0.104 0.000 1.063 216 I N -2.747 117.841 120.570 0.031 0.000 2.474 216 I HA 0.562 4.719 4.170 -0.022 0.000 0.294 216 I C -0.536 175.613 176.117 0.052 0.000 1.005 216 I CA -0.508 60.817 61.300 0.041 0.000 1.113 216 I CB 2.071 40.101 38.000 0.050 0.000 1.289 216 I HN -0.007 nan 8.210 nan 0.000 0.436 217 S N 5.098 120.824 115.700 0.043 0.000 2.537 217 S HA 0.670 5.127 4.470 -0.022 0.000 0.275 217 S C -0.038 174.578 174.600 0.025 0.000 1.272 217 S CA -0.651 57.572 58.200 0.039 0.000 1.050 217 S CB 1.528 64.748 63.200 0.032 0.000 0.961 217 S HN 0.690 nan 8.310 nan 0.000 0.496 218 V N 0.318 120.235 119.914 0.004 0.000 3.040 218 V HA 0.879 4.986 4.120 -0.022 0.000 0.312 218 V C 0.016 176.085 176.094 -0.041 0.000 1.115 218 V CA -1.159 61.123 62.300 -0.030 0.000 0.998 218 V CB 1.632 33.399 31.823 -0.093 0.000 1.042 218 V HN 0.849 nan 8.190 nan 0.000 0.433 219 S N 1.198 116.868 115.700 -0.049 0.000 2.632 219 S HA 0.333 4.790 4.470 -0.022 0.000 0.271 219 S C 1.334 175.894 174.600 -0.066 0.000 1.260 219 S CA 0.124 58.298 58.200 -0.042 0.000 1.010 219 S CB 1.225 64.408 63.200 -0.028 0.000 0.965 219 S HN 1.804 nan 8.310 nan 0.000 0.534 220 S N 1.051 116.724 115.700 -0.046 0.000 2.383 220 S HA -0.185 4.272 4.470 -0.022 0.000 0.229 220 S C 1.319 175.883 174.600 -0.060 0.000 1.030 220 S CA 1.328 59.498 58.200 -0.049 0.000 1.002 220 S CB -0.844 62.341 63.200 -0.025 0.000 0.829 220 S HN 0.812 nan 8.310 nan 0.000 0.467 221 E N 1.801 121.972 120.200 -0.048 0.000 2.110 221 E HA -0.098 4.239 4.350 -0.022 0.000 0.193 221 E C 2.392 178.953 176.600 -0.065 0.000 0.988 221 E CA 1.390 57.764 56.400 -0.043 0.000 0.804 221 E CB -0.374 29.310 29.700 -0.027 0.000 0.745 221 E HN 0.682 nan 8.360 nan 0.000 0.458 222 Q N 0.057 119.803 119.800 -0.090 0.000 2.046 222 Q HA -0.102 4.225 4.340 -0.022 0.000 0.200 222 Q C 2.265 178.108 176.000 -0.262 0.000 0.975 222 Q CA 1.502 57.229 55.803 -0.127 0.000 0.836 222 Q CB -0.027 28.633 28.738 -0.131 0.000 0.896 222 Q HN 0.194 nan 8.270 nan 0.000 0.428 223 V N 1.095 120.805 119.914 -0.339 0.000 2.515 223 V HA -0.206 3.901 4.120 -0.022 0.000 0.250 223 V C 2.174 178.117 176.094 -0.250 0.000 1.058 223 V CA 0.945 62.949 62.300 -0.493 0.000 1.064 223 V CB -0.461 31.164 31.823 -0.331 0.000 0.675 223 V HN 0.379 nan 8.190 nan 0.000 0.461 224 L N 0.400 121.549 121.223 -0.123 0.000 2.079 224 L HA -0.164 4.163 4.340 -0.022 0.000 0.210 224 L C 2.416 179.271 176.870 -0.025 0.000 1.081 224 L CA 2.010 56.822 54.840 -0.046 0.000 0.752 224 L CB -0.958 41.084 42.059 -0.028 0.000 0.896 224 L HN 0.397 nan 8.230 nan 0.000 0.433 225 K N -1.647 118.737 120.400 -0.027 0.000 2.211 225 K HA -0.154 4.153 4.320 -0.022 0.000 0.203 225 K C 1.973 178.567 176.600 -0.011 0.000 1.050 225 K CA 0.778 57.057 56.287 -0.014 0.000 0.945 225 K CB -0.113 32.376 32.500 -0.018 0.000 0.732 225 K HN 0.105 nan 8.250 nan 0.000 0.451 226 F N 1.579 121.293 119.950 -0.393 0.000 2.186 226 F HA -0.076 4.447 4.527 -0.008 0.000 0.299 226 F C 1.955 177.543 175.800 -0.353 0.000 1.090 226 F CA 1.126 58.718 58.000 -0.679 0.000 1.307 226 F CB -0.280 37.919 39.000 -1.335 0.000 1.019 226 F HN -0.101 nan 8.300 nan 0.000 0.489 227 R N 0.074 120.608 120.500 0.056 0.000 2.339 227 R HA -0.054 4.273 4.340 -0.022 0.000 0.199 227 R C 1.468 177.841 176.300 0.122 0.000 1.018 227 R CA 0.509 56.738 56.100 0.215 0.000 1.036 227 R CB -0.208 30.201 30.300 0.182 0.000 0.899 227 R HN 0.266 nan 8.270 nan 0.000 0.473 228 K N 0.204 120.631 120.400 0.045 0.000 2.374 228 K HA 0.149 4.456 4.320 -0.022 0.000 0.196 228 K C 0.304 176.899 176.600 -0.008 0.000 1.023 228 K CA -0.001 56.293 56.287 0.012 0.000 1.103 228 K CB 0.396 32.885 32.500 -0.018 0.000 0.848 228 K HN 0.075 nan 8.250 nan 0.000 0.528 229 L N 1.264 122.488 121.223 0.000 0.000 2.472 229 L HA 0.065 4.392 4.340 -0.022 0.000 0.260 229 L C 0.081 176.927 176.870 -0.039 0.000 1.209 229 L CA -0.014 54.814 54.840 -0.021 0.000 0.817 229 L CB 0.370 42.448 42.059 0.032 0.000 1.106 229 L HN 0.124 nan 8.230 nan 0.000 0.479 230 N N -0.321 118.351 118.700 -0.047 0.000 2.314 230 N HA 0.266 4.993 4.740 -0.022 0.000 0.304 230 N C -0.073 175.433 175.510 -0.007 0.000 1.073 230 N CA -0.701 52.327 53.050 -0.036 0.000 0.822 230 N CB 1.708 40.204 38.487 0.015 0.000 1.280 230 N HN 0.362 nan 8.380 nan 0.000 0.489 231 F N 0.621 120.608 119.950 0.061 0.000 2.293 231 F HA -0.039 4.455 4.527 -0.056 0.000 0.297 231 F C 1.659 177.464 175.800 0.009 0.000 1.089 231 F CA 0.357 58.381 58.000 0.040 0.000 1.377 231 F CB -0.220 38.810 39.000 0.050 0.000 1.051 231 F HN 0.503 nan 8.300 nan 0.000 0.511 232 N N 0.669 119.496 118.700 0.210 0.000 2.381 232 N HA 0.198 4.925 4.740 -0.022 0.000 0.254 232 N C 0.384 175.930 175.510 0.060 0.000 1.264 232 N CA 0.248 53.364 53.050 0.110 0.000 0.942 232 N CB 0.724 39.267 38.487 0.093 0.000 1.190 232 N HN 0.092 nan 8.380 nan 0.000 0.495 233 G N -0.837 107.984 108.800 0.036 0.000 2.477 233 G HA2 0.173 4.120 3.960 -0.022 0.000 0.304 233 G HA3 0.173 4.120 3.960 -0.022 0.000 0.304 233 G C -0.436 174.472 174.900 0.014 0.000 1.175 233 G CA -0.607 44.503 45.100 0.016 0.000 0.907 233 G HN 0.769 nan 8.290 nan 0.000 0.509 234 E N -0.610 119.593 120.200 0.003 0.000 2.442 234 E HA 0.319 4.656 4.350 -0.022 0.000 0.262 234 E C 1.387 177.990 176.600 0.005 0.000 1.004 234 E CA 0.943 57.343 56.400 0.001 0.000 0.928 234 E CB 0.071 29.767 29.700 -0.006 0.000 0.937 234 E HN 1.126 nan 8.360 nan 0.000 0.446 235 G N 3.241 112.045 108.800 0.006 0.000 2.176 235 G HA2 -0.293 3.654 3.960 -0.022 0.000 0.253 235 G HA3 -0.293 3.654 3.960 -0.022 0.000 0.253 235 G C -0.024 174.883 174.900 0.012 0.000 0.979 235 G CA 0.494 45.599 45.100 0.007 0.000 0.641 235 G HN 0.595 nan 8.290 nan 0.000 0.530 236 E N 0.595 120.805 120.200 0.017 0.000 2.232 236 E HA 0.503 4.840 4.350 -0.022 0.000 0.265 236 E C -2.492 174.127 176.600 0.030 0.000 1.001 236 E CA -2.197 54.217 56.400 0.023 0.000 0.870 236 E CB 1.069 30.785 29.700 0.027 0.000 1.175 236 E HN 0.069 nan 8.360 nan 0.000 0.407 237 P HA -0.068 nan 4.420 nan 0.000 0.264 237 P C -0.858 176.475 177.300 0.055 0.000 1.193 237 P CA 0.321 63.446 63.100 0.041 0.000 0.763 237 P CB 0.348 32.073 31.700 0.041 0.000 0.810 238 E N 3.369 123.601 120.200 0.053 0.000 2.366 238 E HA 0.024 4.361 4.350 -0.022 0.000 0.266 238 E C -0.599 176.056 176.600 0.091 0.000 1.015 238 E CA -0.139 56.299 56.400 0.064 0.000 0.906 238 E CB 0.274 30.003 29.700 0.047 0.000 0.979 238 E HN 0.396 nan 8.360 nan 0.000 0.443 239 E N 5.512 125.788 120.200 0.126 0.000 2.373 239 E HA 0.233 4.570 4.350 -0.022 0.000 0.251 239 E C -0.490 176.221 176.600 0.185 0.000 0.923 239 E CA -0.525 55.989 56.400 0.190 0.000 0.798 239 E CB 1.009 30.866 29.700 0.262 0.000 1.303 239 E HN 0.465 nan 8.360 nan 0.000 0.412 240 L N 2.767 124.056 121.223 0.109 0.000 2.525 240 L HA 0.057 4.384 4.340 -0.022 0.000 0.278 240 L C 0.679 177.415 176.870 -0.223 0.000 1.218 240 L CA 0.393 55.236 54.840 0.006 0.000 0.878 240 L CB 0.244 42.338 42.059 0.059 0.000 1.127 240 L HN 0.605 nan 8.230 nan 0.000 0.492 241 M N 6.060 125.386 119.600 -0.457 0.000 2.557 241 M HA 0.332 4.799 4.480 -0.022 0.000 0.328 241 M C -0.750 175.342 176.300 -0.346 0.000 1.423 241 M CA -0.328 54.326 55.300 -1.077 0.000 1.418 241 M CB -0.095 32.136 32.600 -0.616 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.906 120.657 119.914 -0.272 0.000 3.114 242 V HA 0.569 4.676 4.120 -0.022 0.000 0.308 242 V C -0.406 175.686 176.094 -0.002 0.000 1.168 242 V CA -0.917 61.364 62.300 -0.032 0.000 1.015 242 V CB 1.956 33.885 31.823 0.177 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.254 122.672 120.400 0.030 0.000 2.699 243 D HA -0.152 4.475 4.640 -0.022 0.000 0.239 243 D C 0.229 176.353 176.300 -0.295 0.000 1.136 243 D CA 1.353 55.423 54.000 0.116 0.000 0.668 243 D CB -0.878 39.984 40.800 0.103 0.000 1.060 243 D HN 1.068 nan 8.370 nan 0.000 0.429 244 N N 0.394 118.846 118.700 -0.414 0.000 3.052 244 N HA 0.060 4.787 4.740 -0.022 0.000 0.302 244 N C -0.082 175.120 175.510 -0.513 0.000 1.332 244 N CA -0.544 51.863 53.050 -1.072 0.000 1.129 244 N CB -0.425 37.639 38.487 -0.706 0.000 1.436 244 N HN 0.430 nan 8.380 nan 0.000 0.536 245 W N -0.500 120.637 121.300 -0.271 0.000 2.761 245 W HA 0.546 5.192 4.660 -0.023 0.000 0.340 245 W C -0.508 176.129 176.519 0.197 0.000 1.072 245 W CA -1.089 56.291 57.345 0.059 0.000 1.215 245 W CB 0.755 30.248 29.460 0.054 0.000 1.420 245 W HN -0.131 nan 8.180 nan 0.000 0.519 246 R N 2.888 123.626 120.500 0.397 0.000 2.368 246 R HA 0.448 4.775 4.340 -0.022 0.000 0.302 246 R C -2.304 174.141 176.300 0.241 0.000 1.002 246 R CA -1.468 54.740 56.100 0.180 0.000 0.929 246 R CB 1.311 31.725 30.300 0.190 0.000 1.073 246 R HN 0.098 nan 8.270 nan 0.000 0.464 247 P HA 0.050 nan 4.420 nan 0.000 0.272 247 P C -1.135 176.209 177.300 0.074 0.000 1.230 247 P CA -0.172 63.045 63.100 0.196 0.000 0.788 247 P CB 0.735 32.472 31.700 0.062 0.000 0.949 248 A N 2.175 125.026 122.820 0.052 0.000 2.498 248 A HA 0.150 4.457 4.320 -0.022 0.000 0.239 248 A C 0.198 177.759 177.584 -0.039 0.000 1.068 248 A CA 0.214 52.233 52.037 -0.031 0.000 0.766 248 A CB -0.337 18.637 19.000 -0.043 0.000 1.003 248 A HN 0.408 nan 8.150 nan 0.000 0.497 249 Q N 0.786 120.552 119.800 -0.056 0.000 2.241 249 Q HA 0.472 4.799 4.340 -0.022 0.000 0.262 249 Q C -2.524 173.450 176.000 -0.044 0.000 1.014 249 Q CA -2.084 53.696 55.803 -0.039 0.000 0.885 249 Q CB 0.176 28.905 28.738 -0.015 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.015 nan 4.420 nan 0.000 0.267 250 P C 0.481 177.765 177.300 -0.027 0.000 1.205 250 P CA -0.096 62.986 63.100 -0.030 0.000 0.765 250 P CB 0.469 32.157 31.700 -0.020 0.000 0.828 251 L N 3.989 125.185 121.223 -0.044 0.000 2.156 251 L HA -0.077 4.250 4.340 -0.022 0.000 0.208 251 L C 1.037 177.906 176.870 -0.002 0.000 1.095 251 L CA 1.536 56.349 54.840 -0.044 0.000 0.770 251 L CB -0.842 41.172 42.059 -0.075 0.000 0.914 251 L HN 0.417 nan 8.230 nan 0.000 0.439 252 K N -1.052 119.346 120.400 -0.003 0.000 1.987 252 K HA -0.336 3.970 4.320 -0.022 0.000 0.206 252 K C 0.252 176.863 176.600 0.018 0.000 1.587 252 K CA 1.681 57.974 56.287 0.010 0.000 0.589 252 K CB -1.301 31.212 32.500 0.021 0.000 0.682 252 K HN 0.280 nan 8.250 nan 0.000 0.876 253 N N 2.438 121.155 118.700 0.029 0.000 3.115 253 N HA 0.083 4.810 4.740 -0.022 0.000 0.305 253 N C -0.695 174.845 175.510 0.050 0.000 1.305 253 N CA 0.478 53.549 53.050 0.034 0.000 1.154 253 N CB 0.029 38.536 38.487 0.034 0.000 1.454 253 N HN 0.167 nan 8.380 nan 0.000 0.551 254 R N -0.015 120.516 120.500 0.051 0.000 2.795 254 R HA 0.415 4.742 4.340 -0.022 0.000 0.275 254 R C -0.660 175.675 176.300 0.060 0.000 0.981 254 R CA -0.774 55.373 56.100 0.078 0.000 0.917 254 R CB 1.934 32.309 30.300 0.125 0.000 1.202 254 R HN 0.209 nan 8.270 nan 0.000 0.469 255 Q N 1.818 121.668 119.800 0.084 0.000 2.353 255 Q HA 0.462 4.789 4.340 -0.022 0.000 0.268 255 Q C -0.713 175.352 176.000 0.109 0.000 1.045 255 Q CA -0.665 55.179 55.803 0.067 0.000 0.811 255 Q CB 2.803 31.576 28.738 0.059 0.000 1.305 255 Q HN 0.414 nan 8.270 nan 0.000 0.447 256 I N 2.496 123.111 120.570 0.076 0.000 2.331 256 I HA 0.276 4.433 4.170 -0.022 0.000 0.292 256 I C -0.098 176.107 176.117 0.147 0.000 0.998 256 I CA -0.389 60.988 61.300 0.129 0.000 1.267 256 I CB 0.807 38.811 38.000 0.008 0.000 1.386 256 I HN 0.315 nan 8.210 nan 0.000 0.476 257 K N 5.066 125.592 120.400 0.211 0.000 2.156 257 K HA 0.800 5.107 4.320 -0.022 0.000 0.254 257 K C -0.721 176.009 176.600 0.216 0.000 0.950 257 K CA -0.699 55.685 56.287 0.162 0.000 0.849 257 K CB 2.250 34.822 32.500 0.119 0.000 1.100 257 K HN 0.663 nan 8.250 nan 0.000 0.434 258 A N 0.646 123.523 122.820 0.095 0.000 2.350 258 A HA 0.314 4.621 4.320 -0.022 0.000 0.324 258 A C 0.568 178.046 177.584 -0.178 0.000 1.118 258 A CA -0.664 51.320 52.037 -0.089 0.000 0.783 258 A CB 1.127 19.915 19.000 -0.353 0.000 1.236 258 A HN 0.764 nan 8.150 nan 0.000 0.457 259 S N 0.466 115.958 115.700 -0.346 0.000 2.593 259 S HA 0.342 4.799 4.470 -0.022 0.000 0.217 259 S C 0.119 174.780 174.600 0.102 0.000 0.966 259 S CA 0.255 58.292 58.200 -0.271 0.000 0.914 259 S CB -0.792 61.878 63.200 -0.883 0.000 0.776 259 S HN 1.181 nan 8.310 nan 0.000 0.523 260 F N 0.410 120.297 119.950 -0.105 0.000 2.650 260 F HA 0.890 5.403 4.527 -0.022 0.000 0.320 260 F C -0.764 174.800 175.800 -0.392 0.000 1.091 260 F CA -1.497 56.354 58.000 -0.248 0.000 0.962 260 F CB 1.153 39.991 39.000 -0.270 0.000 1.363 260 F HN 0.093 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.080 120.400 -0.533 0.000 2.780 261 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 261 K CA 0.000 55.972 56.287 -0.525 0.000 0.838 261 K CB 0.000 31.981 32.500 -0.865 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543