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 1uga_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHFFNVEFDD 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 0.000 175.376 175.328 0.079 0.000 0.993 3 H CA 0.000 56.067 56.048 0.032 0.000 1.023 3 H CB 0.000 29.772 29.762 0.016 0.000 1.292 4 H N 2.126 121.138 119.070 -0.097 0.000 2.929 4 H HA -0.006 4.500 4.556 -0.083 0.000 0.358 4 H C -0.053 175.266 175.328 -0.015 0.000 1.111 4 H CA 0.685 56.666 56.048 -0.112 0.000 1.409 4 H CB 0.293 29.884 29.762 -0.287 0.000 1.373 4 H HN 0.352 nan 8.280 nan 0.000 0.610 5 W N 3.998 124.981 121.300 -0.528 0.000 2.137 5 W HA 0.482 5.113 4.660 -0.048 0.000 0.344 5 W C -0.376 176.010 176.519 -0.222 0.000 1.286 5 W CA -0.168 56.966 57.345 -0.353 0.000 1.240 5 W CB -0.192 28.883 29.460 -0.642 0.000 1.141 5 W HN 0.731 nan 8.180 nan 0.000 0.579 6 G N 1.236 110.096 108.800 0.101 0.000 2.664 6 G HA2 0.407 4.312 3.960 -0.091 0.000 0.303 6 G HA3 0.407 4.312 3.960 -0.091 0.000 0.303 6 G C -1.856 173.004 174.900 -0.067 0.000 1.243 6 G CA -0.760 44.254 45.100 -0.144 0.000 0.826 6 G HN 0.470 nan 8.290 nan 0.000 0.498 7 Y N 0.577 120.863 120.300 -0.023 0.000 2.641 7 Y HA 0.458 4.946 4.550 -0.104 0.000 0.248 7 Y C 1.493 177.327 175.900 -0.109 0.000 1.170 7 Y CA -0.177 57.913 58.100 -0.017 0.000 1.201 7 Y CB 1.077 39.526 38.460 -0.018 0.000 1.232 7 Y HN 0.636 nan 8.280 nan 0.000 0.537 8 G N -0.006 108.790 108.800 -0.008 0.000 2.504 8 G HA2 0.173 4.078 3.960 -0.091 0.000 0.288 8 G HA3 0.173 4.078 3.960 -0.091 0.000 0.288 8 G C 0.751 175.639 174.900 -0.019 0.000 1.182 8 G CA -0.392 44.701 45.100 -0.012 0.000 0.894 8 G HN 0.055 nan 8.290 nan 0.000 0.521 9 K N -0.603 119.774 120.400 -0.039 0.000 2.218 9 K HA -0.143 4.123 4.320 -0.091 0.000 0.205 9 K C 1.780 178.229 176.600 -0.251 0.000 1.046 9 K CA 1.714 57.926 56.287 -0.124 0.000 0.933 9 K CB -0.323 32.063 32.500 -0.190 0.000 0.728 9 K HN 0.684 nan 8.250 nan 0.000 0.454 10 H N -1.509 117.501 119.070 -0.099 0.000 2.592 10 H HA 0.156 4.656 4.556 -0.093 0.000 0.265 10 H C 0.225 175.217 175.328 -0.559 0.000 0.955 10 H CA 0.869 56.727 56.048 -0.317 0.000 1.175 10 H CB 0.287 29.954 29.762 -0.159 0.000 1.433 10 H HN 0.357 nan 8.280 nan 0.000 0.537 11 N N -0.483 118.100 118.700 -0.195 0.000 2.232 11 N HA 0.109 4.795 4.740 -0.091 0.000 0.240 11 N C 0.537 176.135 175.510 0.146 0.000 1.307 11 N CA 0.128 53.149 53.050 -0.048 0.000 0.859 11 N CB -0.034 38.471 38.487 0.029 0.000 1.260 11 N HN 0.134 nan 8.380 nan 0.000 0.501 12 G N 1.205 110.053 108.800 0.080 0.000 2.621 12 G HA2 0.312 4.217 3.960 -0.091 0.000 0.271 12 G HA3 0.312 4.217 3.960 -0.091 0.000 0.271 12 G C -1.491 173.167 174.900 -0.404 0.000 1.236 12 G CA -1.195 43.897 45.100 -0.015 0.000 0.958 12 G HN -0.085 nan 8.290 nan 0.000 0.512 13 P HA -0.185 nan 4.420 nan 0.000 0.218 13 P C 1.689 178.481 177.300 -0.846 0.000 1.150 13 P CA 1.627 63.641 63.100 -1.810 0.000 0.841 13 P CB 0.196 31.217 31.700 -1.132 0.000 0.784 14 E N -1.524 118.423 120.200 -0.422 0.000 2.511 14 E HA -0.179 4.117 4.350 -0.091 0.000 0.196 14 E C 0.951 177.448 176.600 -0.171 0.000 1.066 14 E CA 1.164 57.410 56.400 -0.255 0.000 0.871 14 E CB -0.896 28.638 29.700 -0.276 0.000 0.863 14 E HN 0.481 nan 8.360 nan 0.000 0.520 15 H N -1.873 117.177 119.070 -0.033 0.000 3.046 15 H HA 0.076 4.579 4.556 -0.089 0.000 0.262 15 H C 0.814 176.213 175.328 0.117 0.000 1.044 15 H CA -0.196 55.883 56.048 0.052 0.000 1.209 15 H CB 0.042 29.838 29.762 0.057 0.000 1.507 15 H HN 0.130 nan 8.280 nan 0.000 0.507 16 W N 2.237 123.622 121.300 0.142 0.000 2.325 16 W HA -0.187 4.419 4.660 -0.090 0.000 0.299 16 W C 2.484 179.066 176.519 0.105 0.000 1.215 16 W CA 1.678 59.094 57.345 0.119 0.000 1.244 16 W CB -1.314 28.171 29.460 0.041 0.000 1.140 16 W HN 0.571 nan 8.180 nan 0.000 0.523 17 H N -0.679 118.560 119.070 0.282 0.000 2.460 17 H HA -0.109 4.392 4.556 -0.091 0.000 0.297 17 H C 1.814 177.206 175.328 0.106 0.000 1.103 17 H CA 2.049 58.197 56.048 0.167 0.000 1.292 17 H CB -0.735 29.079 29.762 0.086 0.000 1.376 17 H HN 0.072 nan 8.280 nan 0.000 0.531 18 K N -0.158 119.945 120.400 -0.495 0.000 2.148 18 K HA -0.095 4.171 4.320 -0.091 0.000 0.204 18 K C 1.103 177.583 176.600 -0.200 0.000 1.050 18 K CA 1.402 57.487 56.287 -0.337 0.000 0.942 18 K CB 0.222 32.536 32.500 -0.310 0.000 0.724 18 K HN 0.452 nan 8.250 nan 0.000 0.446 19 D N -1.001 119.260 120.400 -0.231 0.000 2.380 19 D HA 0.053 4.638 4.640 -0.091 0.000 0.212 19 D C -0.382 175.422 176.300 -0.826 0.000 1.021 19 D CA 0.561 54.242 54.000 -0.531 0.000 0.884 19 D CB 0.555 40.951 40.800 -0.674 0.000 1.001 19 D HN 0.006 nan 8.370 nan 0.000 0.506 20 F N 0.410 120.342 119.950 -0.030 0.000 2.564 20 F HA 0.323 4.794 4.527 -0.093 0.000 0.361 20 F C -1.841 173.979 175.800 0.033 0.000 1.161 20 F CA -2.059 55.923 58.000 -0.029 0.000 1.198 20 F CB 1.846 40.787 39.000 -0.099 0.000 1.424 20 F HN -0.252 nan 8.300 nan 0.000 0.517 21 P HA -0.225 nan 4.420 nan 0.000 0.218 21 P C 1.987 179.367 177.300 0.132 0.000 1.146 21 P CA 1.091 64.263 63.100 0.120 0.000 0.813 21 P CB 0.290 32.028 31.700 0.063 0.000 0.778 22 I N -0.474 120.177 120.570 0.135 0.000 2.850 22 I HA -0.171 3.944 4.170 -0.091 0.000 0.266 22 I C 1.849 178.039 176.117 0.121 0.000 1.257 22 I CA 0.533 61.898 61.300 0.109 0.000 1.465 22 I CB -1.013 37.042 38.000 0.092 0.000 1.091 22 I HN -0.150 nan 8.210 nan 0.000 0.467 23 A N -0.067 122.855 122.820 0.170 0.000 1.978 23 A HA -0.186 4.079 4.320 -0.091 0.000 0.220 23 A C 1.948 179.605 177.584 0.121 0.000 1.170 23 A CA 1.414 53.561 52.037 0.183 0.000 0.636 23 A CB -0.465 18.706 19.000 0.285 0.000 0.810 23 A HN 0.501 nan 8.150 nan 0.000 0.448 24 K N 0.242 120.701 120.400 0.098 0.000 2.811 24 K HA 0.266 4.532 4.320 -0.091 0.000 0.217 24 K C 0.712 177.340 176.600 0.046 0.000 1.115 24 K CA 0.057 56.371 56.287 0.046 0.000 1.179 24 K CB 0.480 32.988 32.500 0.014 0.000 0.994 24 K HN 0.375 nan 8.250 nan 0.000 0.464 25 G N 0.708 109.544 108.800 0.061 0.000 2.563 25 G HA2 0.004 3.910 3.960 -0.091 0.000 0.283 25 G HA3 0.004 3.910 3.960 -0.091 0.000 0.283 25 G C 0.547 175.479 174.900 0.053 0.000 1.309 25 G CA -0.362 44.773 45.100 0.057 0.000 1.022 25 G HN 0.120 nan 8.290 nan 0.000 0.501 26 E N -0.609 119.624 120.200 0.054 0.000 2.385 26 E HA -0.020 4.275 4.350 -0.091 0.000 0.194 26 E C 1.248 177.895 176.600 0.078 0.000 1.013 26 E CA 0.349 56.782 56.400 0.056 0.000 0.866 26 E CB 0.329 30.058 29.700 0.048 0.000 0.832 26 E HN 0.636 nan 8.360 nan 0.000 0.500 27 R N 0.681 121.240 120.500 0.097 0.000 2.795 27 R HA 0.262 4.547 4.340 -0.091 0.000 0.320 27 R C -0.114 176.290 176.300 0.173 0.000 1.223 27 R CA -0.406 55.780 56.100 0.143 0.000 1.305 27 R CB 0.358 30.746 30.300 0.146 0.000 1.318 27 R HN -0.231 nan 8.270 nan 0.000 0.636 28 Q N 0.894 120.782 119.800 0.147 0.000 2.306 28 Q HA 0.356 4.641 4.340 -0.091 0.000 0.241 28 Q C -0.424 175.682 176.000 0.177 0.000 0.948 28 Q CA -0.042 55.850 55.803 0.149 0.000 0.886 28 Q CB 2.037 30.837 28.738 0.102 0.000 1.227 28 Q HN 0.340 nan 8.270 nan 0.000 0.457 29 S N 2.200 118.006 115.700 0.177 0.000 2.600 29 S HA 0.663 5.079 4.470 -0.091 0.000 0.300 29 S C -2.296 172.297 174.600 -0.012 0.000 1.087 29 S CA -1.124 57.133 58.200 0.094 0.000 0.965 29 S CB 2.026 65.324 63.200 0.163 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.557 nan 4.420 nan 0.000 0.297 30 P C -0.968 176.144 177.300 -0.313 0.000 1.307 30 P CA -0.449 62.298 63.100 -0.588 0.000 0.773 30 P CB 0.639 31.754 31.700 -0.974 0.000 1.265 31 V N -4.576 115.144 119.914 -0.322 0.000 3.182 31 V HA 0.594 4.660 4.120 -0.091 0.000 0.308 31 V C -1.060 174.952 176.094 -0.135 0.000 1.240 31 V CA -1.041 61.136 62.300 -0.205 0.000 1.063 31 V CB 1.421 33.045 31.823 -0.331 0.000 1.076 31 V HN 0.448 nan 8.190 nan 0.000 0.446 32 D N 0.371 120.688 120.400 -0.139 0.000 2.232 32 D HA 0.493 5.078 4.640 -0.091 0.000 0.242 32 D C -0.523 175.669 176.300 -0.180 0.000 1.093 32 D CA -0.272 53.657 54.000 -0.119 0.000 0.845 32 D CB 1.118 41.857 40.800 -0.101 0.000 1.124 32 D HN 0.662 nan 8.370 nan 0.000 0.467 33 I N 3.418 123.857 120.570 -0.218 0.000 2.291 33 I HA 0.120 4.235 4.170 -0.091 0.000 0.292 33 I C -0.045 175.869 176.117 -0.339 0.000 1.064 33 I CA -0.550 60.532 61.300 -0.364 0.000 1.269 33 I CB 0.866 38.494 38.000 -0.619 0.000 1.418 33 I HN 0.376 nan 8.210 nan 0.000 0.485 34 D N 5.003 125.259 120.400 -0.240 0.000 2.352 34 D HA 0.026 4.612 4.640 -0.091 0.000 0.245 34 D C 1.478 177.666 176.300 -0.186 0.000 1.224 34 D CA -0.204 53.706 54.000 -0.149 0.000 0.879 34 D CB 1.138 41.902 40.800 -0.060 0.000 1.057 34 D HN 0.635 nan 8.370 nan 0.000 0.491 35 T N 1.031 115.435 114.554 -0.251 0.000 2.929 35 T HA -0.186 4.109 4.350 -0.091 0.000 0.271 35 T C 1.299 175.887 174.700 -0.186 0.000 1.085 35 T CA 1.199 63.170 62.100 -0.215 0.000 1.125 35 T CB -0.419 68.346 68.868 -0.171 0.000 0.874 35 T HN 0.506 nan 8.240 nan 0.000 0.494 36 H N 0.479 119.552 119.070 0.005 0.000 2.512 36 H HA 0.200 4.701 4.556 -0.091 0.000 0.279 36 H C 1.912 177.241 175.328 0.001 0.000 0.999 36 H CA 1.290 57.344 56.048 0.011 0.000 1.283 36 H CB 0.152 29.916 29.762 0.003 0.000 1.421 36 H HN 0.375 nan 8.280 nan 0.000 0.554 37 T N -0.368 114.235 114.554 0.082 0.000 3.023 37 T HA 0.329 4.624 4.350 -0.091 0.000 0.253 37 T C 0.966 175.676 174.700 0.017 0.000 1.038 37 T CA 0.210 62.335 62.100 0.042 0.000 0.962 37 T CB 0.183 69.064 68.868 0.022 0.000 1.018 37 T HN 0.354 nan 8.240 nan 0.000 0.521 38 A N 2.138 124.961 122.820 0.004 0.000 2.477 38 A HA 0.426 4.691 4.320 -0.091 0.000 0.246 38 A C 0.431 178.037 177.584 0.037 0.000 1.078 38 A CA -0.052 51.997 52.037 0.020 0.000 0.770 38 A CB 0.228 19.255 19.000 0.045 0.000 1.011 38 A HN -0.029 nan 8.150 nan 0.000 0.494 39 K N 2.114 122.535 120.400 0.036 0.000 2.248 39 K HA 0.189 4.454 4.320 -0.091 0.000 0.281 39 K C -1.034 175.567 176.600 0.001 0.000 1.054 39 K CA -0.427 55.873 56.287 0.022 0.000 0.903 39 K CB 0.537 33.040 32.500 0.006 0.000 1.077 39 K HN 0.627 nan 8.250 nan 0.000 0.474 40 Y N 3.430 123.673 120.300 -0.095 0.000 2.537 40 Y HA 0.085 4.580 4.550 -0.091 0.000 0.339 40 Y C -0.296 175.551 175.900 -0.088 0.000 1.066 40 Y CA -0.433 57.578 58.100 -0.147 0.000 1.357 40 Y CB 0.395 38.762 38.460 -0.155 0.000 1.175 40 Y HN 0.446 nan 8.280 nan 0.000 0.525 41 D N 9.535 129.497 120.400 -0.729 0.000 2.454 41 D HA 0.242 4.827 4.640 -0.091 0.000 0.225 41 D C -1.924 173.872 176.300 -0.839 0.000 1.081 41 D CA -2.495 51.140 54.000 -0.608 0.000 0.864 41 D CB 1.627 42.268 40.800 -0.265 0.000 1.040 41 D HN 0.405 nan 8.370 nan 0.000 0.517 42 P HA -0.111 nan 4.420 nan 0.000 0.226 42 P C 0.868 178.053 177.300 -0.191 0.000 1.153 42 P CA 0.552 63.370 63.100 -0.469 0.000 0.777 42 P CB 0.199 31.791 31.700 -0.180 0.000 0.794 43 S N -1.348 114.248 115.700 -0.173 0.000 2.650 43 S HA 0.094 4.510 4.470 -0.091 0.000 0.219 43 S C 0.779 175.344 174.600 -0.058 0.000 0.960 43 S CA -0.386 57.764 58.200 -0.084 0.000 0.925 43 S CB -1.063 62.099 63.200 -0.064 0.000 0.775 43 S HN 0.044 nan 8.310 nan 0.000 0.525 44 L N 2.004 123.179 121.223 -0.080 0.000 2.331 44 L HA 0.403 4.688 4.340 -0.091 0.000 0.278 44 L C 0.168 177.058 176.870 0.033 0.000 1.106 44 L CA -0.652 54.184 54.840 -0.007 0.000 0.824 44 L CB 0.778 42.828 42.059 -0.015 0.000 1.142 44 L HN 0.026 nan 8.230 nan 0.000 0.443 45 K N 4.108 124.546 120.400 0.063 0.000 2.126 45 K HA 0.350 4.616 4.320 -0.091 0.000 0.257 45 K C -2.268 174.397 176.600 0.109 0.000 1.007 45 K CA -1.325 54.996 56.287 0.056 0.000 0.928 45 K CB 0.245 32.761 32.500 0.025 0.000 1.013 45 K HN 0.199 nan 8.250 nan 0.000 0.473 46 P HA 0.114 nan 4.420 nan 0.000 0.272 46 P C -0.540 176.790 177.300 0.050 0.000 1.230 46 P CA -0.329 62.830 63.100 0.098 0.000 0.788 46 P CB 0.506 32.229 31.700 0.038 0.000 0.949 47 L N 0.869 122.109 121.223 0.030 0.000 2.397 47 L HA 0.271 4.556 4.340 -0.091 0.000 0.271 47 L C 0.727 177.520 176.870 -0.128 0.000 1.148 47 L CA 0.222 54.987 54.840 -0.125 0.000 0.825 47 L CB 0.712 42.641 42.059 -0.217 0.000 1.117 47 L HN 0.335 nan 8.230 nan 0.000 0.456 48 S N 2.348 117.949 115.700 -0.165 0.000 2.566 48 S HA 0.530 4.946 4.470 -0.091 0.000 0.324 48 S C -0.731 173.738 174.600 -0.218 0.000 1.081 48 S CA -0.597 57.511 58.200 -0.153 0.000 1.105 48 S CB 0.862 63.995 63.200 -0.111 0.000 0.981 48 S HN 0.269 nan 8.310 nan 0.000 0.464 49 V N 4.816 124.570 119.914 -0.267 0.000 2.384 49 V HA 0.514 4.579 4.120 -0.091 0.000 0.287 49 V C -0.234 175.655 176.094 -0.341 0.000 1.020 49 V CA -0.659 61.382 62.300 -0.432 0.000 0.850 49 V CB 1.654 33.113 31.823 -0.607 0.000 0.987 49 V HN 0.859 nan 8.190 nan 0.000 0.436 50 S N 4.875 120.432 115.700 -0.237 0.000 2.406 50 S HA 0.441 4.856 4.470 -0.091 0.000 0.224 50 S C -0.327 174.361 174.600 0.146 0.000 1.426 50 S CA -0.413 57.752 58.200 -0.058 0.000 1.179 50 S CB 0.151 63.338 63.200 -0.021 0.000 1.042 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 1.800 122.078 120.300 -0.036 0.000 2.507 51 Y HA 0.110 4.607 4.550 -0.089 0.000 0.254 51 Y C 1.855 177.748 175.900 -0.012 0.000 1.171 51 Y CA -1.416 56.665 58.100 -0.032 0.000 1.238 51 Y CB -0.282 38.151 38.460 -0.045 0.000 1.148 51 Y HN 0.594 nan 8.280 nan 0.000 0.525 52 D N -0.675 119.804 120.400 0.132 0.000 2.263 52 D HA -0.166 4.420 4.640 -0.091 0.000 0.208 52 D C 0.713 177.052 176.300 0.065 0.000 0.971 52 D CA 1.016 55.060 54.000 0.074 0.000 0.867 52 D CB 0.151 40.975 40.800 0.039 0.000 0.929 52 D HN 0.235 nan 8.370 nan 0.000 0.492 53 Q N 0.221 120.066 119.800 0.075 0.000 2.157 53 Q HA 0.381 4.667 4.340 -0.091 0.000 0.229 53 Q C -0.013 176.038 176.000 0.085 0.000 0.827 53 Q CA -0.351 55.491 55.803 0.065 0.000 1.055 53 Q CB 1.081 29.850 28.738 0.051 0.000 1.157 53 Q HN 0.320 nan 8.270 nan 0.000 0.482 54 A N 0.856 123.736 122.820 0.100 0.000 2.520 54 A HA 0.312 4.577 4.320 -0.091 0.000 0.235 54 A C 0.072 177.788 177.584 0.220 0.000 1.065 54 A CA 0.577 52.700 52.037 0.144 0.000 0.764 54 A CB 0.297 19.349 19.000 0.086 0.000 1.002 54 A HN 0.114 nan 8.150 nan 0.000 0.502 55 T N 2.195 116.939 114.554 0.317 0.000 3.009 55 T HA 0.417 4.713 4.350 -0.091 0.000 0.346 55 T C -0.031 174.739 174.700 0.117 0.000 1.092 55 T CA -0.108 62.106 62.100 0.190 0.000 1.080 55 T CB 0.439 69.378 68.868 0.119 0.000 1.037 55 T HN 0.930 nan 8.240 nan 0.000 0.487 56 S N 3.246 118.887 115.700 -0.098 0.000 2.565 56 S HA 0.523 4.938 4.470 -0.091 0.000 0.276 56 S C 0.894 175.358 174.600 -0.227 0.000 1.326 56 S CA -0.809 57.084 58.200 -0.512 0.000 1.045 56 S CB 0.882 63.770 63.200 -0.521 0.000 0.918 56 S HN 0.565 nan 8.310 nan 0.000 0.505 57 L N 1.099 122.194 121.223 -0.213 0.000 2.541 57 L HA 0.492 4.777 4.340 -0.091 0.000 0.187 57 L C 1.302 178.151 176.870 -0.035 0.000 1.098 57 L CA -0.035 54.754 54.840 -0.086 0.000 0.846 57 L CB 0.009 42.037 42.059 -0.053 0.000 1.151 57 L HN 0.672 nan 8.230 nan 0.000 0.492 58 R N -0.158 120.314 120.500 -0.045 0.000 2.764 58 R HA 0.595 4.881 4.340 -0.091 0.000 0.270 58 R C -1.984 174.282 176.300 -0.057 0.000 1.014 58 R CA -0.628 55.470 56.100 -0.003 0.000 0.904 58 R CB 2.869 33.156 30.300 -0.021 0.000 1.236 58 R HN 0.012 nan 8.270 nan 0.000 0.466 59 I N 3.451 123.969 120.570 -0.086 0.000 2.498 59 I HA 0.477 4.592 4.170 -0.091 0.000 0.290 59 I C -1.723 174.334 176.117 -0.101 0.000 1.032 59 I CA -1.032 60.151 61.300 -0.196 0.000 1.073 59 I CB 1.783 39.484 38.000 -0.498 0.000 1.251 59 I HN 0.621 nan 8.210 nan 0.000 0.426 60 L N 7.658 128.863 121.223 -0.032 0.000 2.422 60 L HA 0.576 4.861 4.340 -0.091 0.000 0.264 60 L C -1.502 175.414 176.870 0.077 0.000 0.984 60 L CA -0.389 54.453 54.840 0.004 0.000 0.819 60 L CB 1.897 43.958 42.059 0.003 0.000 1.330 60 L HN 0.587 nan 8.230 nan 0.000 0.410 61 N N 2.415 121.139 118.700 0.041 0.000 2.420 61 N HA 0.165 4.850 4.740 -0.091 0.000 0.249 61 N C -0.253 175.262 175.510 0.008 0.000 1.033 61 N CA -0.209 52.883 53.050 0.071 0.000 0.944 61 N CB 0.808 39.308 38.487 0.022 0.000 1.113 61 N HN 0.873 nan 8.380 nan 0.000 0.502 62 N N 2.854 121.552 118.700 -0.002 0.000 2.270 62 N HA 0.151 4.836 4.740 -0.091 0.000 0.198 62 N C 1.015 176.350 175.510 -0.291 0.000 1.117 62 N CA 0.348 53.338 53.050 -0.100 0.000 0.845 62 N CB 0.194 38.655 38.487 -0.043 0.000 0.980 62 N HN 0.609 nan 8.380 nan 0.000 0.486 63 G N -0.692 107.964 108.800 -0.240 0.000 2.176 63 G HA2 -0.294 3.612 3.960 -0.091 0.000 0.253 63 G HA3 -0.294 3.612 3.960 -0.091 0.000 0.253 63 G C 0.523 175.189 174.900 -0.391 0.000 0.979 63 G CA 0.595 45.498 45.100 -0.328 0.000 0.641 63 G HN 0.540 nan 8.290 nan 0.000 0.530 64 H N -1.444 117.550 119.070 -0.127 0.000 2.573 64 H HA 0.421 4.958 4.556 -0.032 0.000 0.236 64 H C 0.949 176.204 175.328 -0.122 0.000 0.907 64 H CA 1.325 57.276 56.048 -0.162 0.000 1.058 64 H CB 0.621 29.974 29.762 -0.683 0.000 1.417 64 H HN 0.749 nan 8.280 nan 0.000 0.425 65 F N -0.077 120.020 119.950 0.245 0.000 3.122 65 F HA 0.441 4.929 4.527 -0.065 0.000 0.325 65 F C -1.442 174.477 175.800 0.198 0.000 1.162 65 F CA -2.357 55.733 58.000 0.150 0.000 0.876 65 F CB 0.388 39.359 39.000 -0.048 0.000 1.429 65 F HN -0.161 nan 8.300 nan 0.000 0.484 66 F N 0.202 120.444 119.950 0.486 0.000 2.450 66 F HA 0.787 5.246 4.527 -0.113 0.000 0.332 66 F C -1.132 174.808 175.800 0.233 0.000 1.093 66 F CA -1.146 56.990 58.000 0.227 0.000 1.003 66 F CB 1.291 40.303 39.000 0.021 0.000 1.151 66 F HN 0.505 nan 8.300 nan 0.000 0.474 67 N N 1.457 120.303 118.700 0.242 0.000 2.342 67 N HA 0.581 5.266 4.740 -0.091 0.000 0.293 67 N C -1.697 173.754 175.510 -0.098 0.000 1.026 67 N CA -0.983 52.109 53.050 0.071 0.000 0.857 67 N CB 2.581 41.136 38.487 0.114 0.000 1.256 67 N HN 0.459 nan 8.380 nan 0.000 0.484 68 V N 2.079 121.767 119.914 -0.377 0.000 2.370 68 V HA 0.235 4.300 4.120 -0.091 0.000 0.279 68 V C -0.177 175.714 176.094 -0.339 0.000 1.029 68 V CA -0.459 61.526 62.300 -0.526 0.000 0.870 68 V CB 0.910 32.100 31.823 -1.055 0.000 0.984 68 V HN 0.675 nan 8.190 nan 0.000 0.451 69 E N 4.191 124.248 120.200 -0.238 0.000 2.204 69 E HA 0.647 4.942 4.350 -0.091 0.000 0.276 69 E C -1.291 175.181 176.600 -0.212 0.000 0.974 69 E CA -0.384 55.962 56.400 -0.091 0.000 0.815 69 E CB 1.842 31.512 29.700 -0.050 0.000 1.119 69 E HN 0.485 nan 8.360 nan 0.000 0.393 70 F N 0.436 120.384 119.950 -0.004 0.000 2.541 70 F HA 0.210 4.683 4.527 -0.091 0.000 0.331 70 F C 0.253 176.078 175.800 0.042 0.000 1.057 70 F CA -1.099 56.916 58.000 0.026 0.000 0.975 70 F CB 1.204 40.212 39.000 0.013 0.000 1.246 70 F HN 0.341 nan 8.300 nan 0.000 0.484 71 D N 1.069 121.609 120.400 0.234 0.000 2.374 71 D HA 0.095 4.680 4.640 -0.091 0.000 0.240 71 D C -0.210 176.202 176.300 0.187 0.000 1.229 71 D CA -0.218 53.880 54.000 0.164 0.000 0.895 71 D CB 0.132 41.002 40.800 0.117 0.000 1.046 71 D HN 0.453 nan 8.370 nan 0.000 0.498 72 D N 1.484 122.012 120.400 0.213 0.000 2.587 72 D HA -0.036 4.549 4.640 -0.091 0.000 0.233 72 D C 0.736 177.197 176.300 0.267 0.000 1.213 72 D CA -0.235 53.915 54.000 0.250 0.000 0.827 72 D CB -0.204 40.842 40.800 0.411 0.000 1.006 72 D HN 0.212 nan 8.370 nan 0.000 0.490 73 S N -1.418 114.391 115.700 0.182 0.000 2.528 73 S HA 0.055 4.470 4.470 -0.091 0.000 0.219 73 S C 0.787 175.461 174.600 0.124 0.000 0.985 73 S CA 0.001 58.297 58.200 0.159 0.000 0.914 73 S CB 0.123 63.391 63.200 0.112 0.000 0.776 73 S HN 0.287 nan 8.310 nan 0.000 0.526 74 Q N -0.055 119.803 119.800 0.097 0.000 2.553 74 Q HA 0.339 4.624 4.340 -0.091 0.000 0.293 74 Q C -1.855 174.163 176.000 0.029 0.000 1.038 74 Q CA -0.857 54.980 55.803 0.057 0.000 0.777 74 Q CB 1.404 30.172 28.738 0.050 0.000 1.487 74 Q HN 0.035 nan 8.270 nan 0.000 0.426 75 D N 1.586 121.987 120.400 0.002 0.000 2.671 75 D HA 0.058 4.644 4.640 -0.091 0.000 0.228 75 D C 0.281 176.585 176.300 0.007 0.000 1.102 75 D CA 0.516 54.503 54.000 -0.021 0.000 1.044 75 D CB 0.335 41.115 40.800 -0.033 0.000 1.113 75 D HN 0.256 nan 8.370 nan 0.000 0.480 76 K N 0.307 120.723 120.400 0.025 0.000 2.063 76 K HA 0.182 4.448 4.320 -0.091 0.000 0.204 76 K C 0.717 177.352 176.600 0.057 0.000 1.039 76 K CA 0.461 56.776 56.287 0.046 0.000 0.957 76 K CB 0.398 32.939 32.500 0.069 0.000 0.764 76 K HN 0.140 nan 8.250 nan 0.000 0.447 77 A N 2.028 124.875 122.820 0.045 0.000 2.285 77 A HA 0.478 4.744 4.320 -0.091 0.000 0.310 77 A C -0.452 177.214 177.584 0.137 0.000 1.266 77 A CA -0.658 51.434 52.037 0.091 0.000 0.832 77 A CB 0.617 19.528 19.000 -0.149 0.000 1.163 77 A HN 0.089 nan 8.150 nan 0.000 0.499 78 V N 0.772 120.797 119.914 0.185 0.000 3.074 78 V HA 0.918 4.984 4.120 -0.091 0.000 0.314 78 V C -1.082 175.048 176.094 0.060 0.000 1.117 78 V CA -1.040 61.331 62.300 0.119 0.000 1.014 78 V CB 1.762 33.593 31.823 0.013 0.000 1.057 78 V HN 0.999 nan 8.190 nan 0.000 0.438 79 L N 2.251 123.450 121.223 -0.039 0.000 2.385 79 L HA 0.839 5.125 4.340 -0.091 0.000 0.273 79 L C -0.410 176.361 176.870 -0.166 0.000 0.990 79 L CA -0.027 54.672 54.840 -0.235 0.000 0.821 79 L CB 1.463 43.161 42.059 -0.601 0.000 1.279 79 L HN 0.984 nan 8.230 nan 0.000 0.412 80 K N 2.709 123.005 120.400 -0.173 0.000 2.430 80 K HA 0.876 5.141 4.320 -0.091 0.000 0.268 80 K C -0.343 176.170 176.600 -0.145 0.000 1.043 80 K CA -0.638 55.580 56.287 -0.114 0.000 0.899 80 K CB 1.757 34.218 32.500 -0.065 0.000 1.472 80 K HN 0.939 nan 8.250 nan 0.000 0.451 81 G N -0.066 108.675 108.800 -0.098 0.000 2.645 81 G HA2 0.078 3.983 3.960 -0.091 0.000 0.239 81 G HA3 0.078 3.983 3.960 -0.091 0.000 0.239 81 G C 0.489 175.321 174.900 -0.112 0.000 1.331 81 G CA 0.037 45.087 45.100 -0.083 0.000 0.890 81 G HN 1.342 nan 8.290 nan 0.000 0.572 82 G N -0.918 107.846 108.800 -0.059 0.000 2.583 82 G HA2 -0.054 3.852 3.960 -0.091 0.000 0.292 82 G HA3 -0.054 3.852 3.960 -0.091 0.000 0.292 82 G C -0.366 174.538 174.900 0.007 0.000 1.203 82 G CA 1.694 46.781 45.100 -0.022 0.000 0.987 82 G HN 1.601 nan 8.290 nan 0.000 0.554 83 P HA 0.275 nan 4.420 nan 0.000 0.261 83 P C 0.842 178.113 177.300 -0.049 0.000 1.268 83 P CA 0.167 63.262 63.100 -0.007 0.000 0.833 83 P CB 0.102 31.810 31.700 0.015 0.000 1.231 84 L N 0.262 121.422 121.223 -0.105 0.000 2.418 84 L HA 0.365 4.650 4.340 -0.091 0.000 0.265 84 L C 0.404 177.285 176.870 0.018 0.000 1.143 84 L CA 0.002 54.795 54.840 -0.079 0.000 0.809 84 L CB 0.218 42.145 42.059 -0.220 0.000 1.124 84 L HN -0.216 nan 8.230 nan 0.000 0.456 85 D N 1.198 121.662 120.400 0.106 0.000 2.505 85 D HA 0.557 5.142 4.640 -0.091 0.000 0.250 85 D C 0.108 176.473 176.300 0.107 0.000 1.164 85 D CA 0.494 54.540 54.000 0.078 0.000 0.870 85 D CB 1.857 42.691 40.800 0.056 0.000 1.160 85 D HN 0.758 nan 8.370 nan 0.000 0.549 86 G N 1.841 110.671 108.800 0.050 0.000 2.592 86 G HA2 -0.120 3.786 3.960 -0.091 0.000 0.684 86 G HA3 -0.120 3.786 3.960 -0.091 0.000 0.684 86 G C -0.561 174.361 174.900 0.038 0.000 1.291 86 G CA -0.908 44.184 45.100 -0.013 0.000 0.891 86 G HN 0.376 nan 8.290 nan 0.000 0.544 87 T N 0.811 115.319 114.554 -0.077 0.000 2.795 87 T HA 0.624 4.920 4.350 -0.091 0.000 0.282 87 T C -0.988 173.623 174.700 -0.149 0.000 0.980 87 T CA 0.083 62.154 62.100 -0.049 0.000 1.012 87 T CB 1.109 69.917 68.868 -0.100 0.000 0.936 87 T HN 0.481 nan 8.240 nan 0.000 0.457 88 Y N 1.696 121.884 120.300 -0.186 0.000 2.341 88 Y HA 0.473 4.968 4.550 -0.092 0.000 0.338 88 Y C 0.785 176.564 175.900 -0.200 0.000 0.965 88 Y CA -1.087 56.890 58.100 -0.204 0.000 1.108 88 Y CB 1.282 39.658 38.460 -0.140 0.000 1.180 88 Y HN 0.369 nan 8.280 nan 0.000 0.458 89 R N 2.584 122.888 120.500 -0.328 0.000 2.349 89 R HA 0.398 4.684 4.340 -0.091 0.000 0.299 89 R C -0.963 175.259 176.300 -0.130 0.000 1.027 89 R CA -1.136 54.786 56.100 -0.298 0.000 0.958 89 R CB 1.217 31.154 30.300 -0.605 0.000 1.047 89 R HN 0.550 nan 8.270 nan 0.000 0.468 90 L N 4.231 125.415 121.223 -0.065 0.000 2.410 90 L HA 0.107 4.392 4.340 -0.091 0.000 0.273 90 L C 0.504 177.298 176.870 -0.128 0.000 1.144 90 L CA 0.806 55.450 54.840 -0.327 0.000 0.863 90 L CB 0.511 42.227 42.059 -0.573 0.000 1.140 90 L HN 0.809 nan 8.230 nan 0.000 0.463 91 I N 2.533 123.090 120.570 -0.022 0.000 3.883 91 I HA 0.195 4.310 4.170 -0.091 0.000 0.305 91 I C -0.341 175.864 176.117 0.147 0.000 1.247 91 I CA 0.086 61.477 61.300 0.150 0.000 1.350 91 I CB 0.261 38.407 38.000 0.243 0.000 1.194 91 I HN 0.918 nan 8.210 nan 0.000 0.441 92 Q N 0.529 120.377 119.800 0.081 0.000 2.776 92 Q HA 0.361 4.647 4.340 -0.091 0.000 0.289 92 Q C -1.367 174.715 176.000 0.137 0.000 0.912 92 Q CA -0.825 55.072 55.803 0.156 0.000 0.789 92 Q CB 1.230 30.012 28.738 0.074 0.000 1.498 92 Q HN 0.143 nan 8.270 nan 0.000 0.408 93 F N -1.001 119.007 119.950 0.097 0.000 2.599 93 F HA 0.920 5.397 4.527 -0.084 0.000 0.311 93 F C -0.977 174.737 175.800 -0.143 0.000 1.076 93 F CA -0.561 57.374 58.000 -0.108 0.000 0.937 93 F CB 1.910 40.831 39.000 -0.132 0.000 1.282 93 F HN 0.893 nan 8.300 nan 0.000 0.460 94 H N -0.370 118.685 119.070 -0.025 0.000 2.933 94 H HA 0.671 5.176 4.556 -0.085 0.000 0.310 94 H C -2.246 172.748 175.328 -0.558 0.000 1.351 94 H CA -1.106 54.735 56.048 -0.346 0.000 1.137 94 H CB 1.926 31.329 29.762 -0.597 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.539 95 F N -0.318 119.405 119.950 -0.379 0.000 2.620 95 F HA 0.483 4.952 4.527 -0.098 0.000 0.320 95 F C 0.008 175.666 175.800 -0.238 0.000 1.069 95 F CA -0.670 57.230 58.000 -0.167 0.000 0.953 95 F CB 2.015 41.058 39.000 0.072 0.000 1.322 95 F HN 0.431 nan 8.300 nan 0.000 0.479 96 H N 0.102 119.426 119.070 0.423 0.000 2.679 96 H HA 0.370 4.875 4.556 -0.085 0.000 0.360 96 H C -1.557 174.081 175.328 0.517 0.000 1.105 96 H CA -0.897 55.322 56.048 0.286 0.000 1.196 96 H CB 2.174 32.070 29.762 0.223 0.000 1.636 96 H HN 0.807 nan 8.280 nan 0.000 0.531 97 W N 1.498 123.053 121.300 0.426 0.000 3.042 97 W HA 0.686 5.280 4.660 -0.110 0.000 0.342 97 W C -0.850 175.907 176.519 0.397 0.000 1.240 97 W CA -1.341 56.224 57.345 0.368 0.000 1.166 97 W CB 0.573 30.262 29.460 0.383 0.000 1.469 97 W HN 0.697 nan 8.180 nan 0.000 0.579 98 G N -0.147 108.967 108.800 0.523 0.000 2.552 98 G HA2 0.425 4.331 3.960 -0.091 0.000 0.324 98 G HA3 0.425 4.331 3.960 -0.091 0.000 0.324 98 G C 0.297 175.451 174.900 0.424 0.000 1.217 98 G CA -0.449 44.918 45.100 0.445 0.000 0.989 98 G HN 0.897 nan 8.290 nan 0.000 0.490 99 S N -1.271 114.632 115.700 0.338 0.000 2.489 99 S HA 0.204 4.619 4.470 -0.091 0.000 0.228 99 S C 0.723 175.445 174.600 0.203 0.000 0.995 99 S CA 0.305 58.664 58.200 0.265 0.000 0.934 99 S CB -0.301 63.030 63.200 0.218 0.000 0.771 99 S HN 0.308 nan 8.310 nan 0.000 0.522 100 L N 0.441 121.777 121.223 0.187 0.000 2.359 100 L HA 0.474 4.759 4.340 -0.091 0.000 0.256 100 L C -0.022 176.910 176.870 0.105 0.000 1.026 100 L CA -0.885 54.030 54.840 0.124 0.000 0.828 100 L CB 1.412 43.531 42.059 0.099 0.000 1.406 100 L HN -0.206 nan 8.230 nan 0.000 0.413 101 D N 0.878 121.318 120.400 0.065 0.000 2.310 101 D HA -0.063 4.522 4.640 -0.091 0.000 0.212 101 D C 1.554 177.862 176.300 0.014 0.000 0.965 101 D CA 1.107 55.134 54.000 0.045 0.000 0.879 101 D CB 0.099 40.914 40.800 0.025 0.000 0.921 101 D HN 0.776 nan 8.370 nan 0.000 0.510 102 G N 0.043 108.842 108.800 -0.001 0.000 3.233 102 G HA2 0.066 3.972 3.960 -0.091 0.000 0.227 102 G HA3 0.066 3.972 3.960 -0.091 0.000 0.227 102 G C 0.293 175.138 174.900 -0.092 0.000 1.175 102 G CA -0.195 44.874 45.100 -0.052 0.000 0.781 102 G HN 0.311 nan 8.290 nan 0.000 0.542 103 Q N -2.898 116.853 119.800 -0.081 0.000 2.472 103 Q HA 0.596 4.881 4.340 -0.091 0.000 0.281 103 Q C -0.005 175.870 176.000 -0.210 0.000 0.997 103 Q CA -0.500 55.164 55.803 -0.233 0.000 0.828 103 Q CB 1.498 30.148 28.738 -0.146 0.000 1.443 103 Q HN 0.346 nan 8.270 nan 0.000 0.390 104 G N 0.831 109.303 108.800 -0.547 0.000 3.611 104 G HA2 -0.127 3.778 3.960 -0.091 0.000 0.217 104 G HA3 -0.127 3.778 3.960 -0.091 0.000 0.217 104 G C 0.015 174.825 174.900 -0.150 0.000 1.023 104 G CA 0.126 45.088 45.100 -0.230 0.000 0.887 104 G HN 1.127 nan 8.290 nan 0.000 0.420 105 S N 0.615 116.262 115.700 -0.088 0.000 2.603 105 S HA 0.568 4.983 4.470 -0.091 0.000 0.268 105 S C 0.826 175.434 174.600 0.014 0.000 1.317 105 S CA 0.599 58.883 58.200 0.139 0.000 1.012 105 S CB 2.045 65.478 63.200 0.388 0.000 0.926 105 S HN 0.379 nan 8.310 nan 0.000 0.539 106 E N 0.753 121.041 120.200 0.146 0.000 2.079 106 E HA 0.027 4.323 4.350 -0.091 0.000 0.191 106 E C -0.067 176.501 176.600 -0.053 0.000 0.961 106 E CA 0.552 56.981 56.400 0.049 0.000 0.823 106 E CB -0.159 29.521 29.700 -0.032 0.000 0.789 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.568 119.733 119.070 0.159 0.000 2.551 107 H HA 0.167 4.668 4.556 -0.092 0.000 0.358 107 H C 0.009 175.471 175.328 0.223 0.000 1.151 107 H CA 0.399 56.543 56.048 0.160 0.000 1.374 107 H CB 1.057 30.940 29.762 0.203 0.000 1.473 107 H HN 0.003 nan 8.280 nan 0.000 0.574 108 T N -0.995 113.664 114.554 0.175 0.000 2.906 108 T HA 0.588 4.883 4.350 -0.091 0.000 0.295 108 T C -0.947 173.723 174.700 -0.049 0.000 1.061 108 T CA -1.021 61.085 62.100 0.010 0.000 1.000 108 T CB 1.197 70.024 68.868 -0.068 0.000 1.103 108 T HN 0.271 nan 8.240 nan 0.000 0.486 109 V N 2.349 122.184 119.914 -0.131 0.000 2.378 109 V HA 0.371 4.436 4.120 -0.091 0.000 0.288 109 V C -0.412 175.596 176.094 -0.143 0.000 1.016 109 V CA -0.611 61.586 62.300 -0.173 0.000 0.840 109 V CB 0.742 32.502 31.823 -0.107 0.000 0.994 109 V HN 1.109 nan 8.190 nan 0.000 0.431 110 D N 4.556 124.870 120.400 -0.143 0.000 2.708 110 D HA -0.183 4.403 4.640 -0.091 0.000 0.236 110 D C 1.073 177.326 176.300 -0.078 0.000 1.146 110 D CA 1.022 54.972 54.000 -0.083 0.000 0.662 110 D CB -0.513 40.259 40.800 -0.047 0.000 1.059 110 D HN 0.819 nan 8.370 nan 0.000 0.428 111 K N -2.738 117.605 120.400 -0.094 0.000 3.587 111 K HA -0.243 4.022 4.320 -0.091 0.000 0.294 111 K C 0.541 177.064 176.600 -0.128 0.000 1.279 111 K CA 1.213 57.445 56.287 -0.093 0.000 1.004 111 K CB -1.180 31.280 32.500 -0.067 0.000 1.276 111 K HN 0.531 nan 8.250 nan 0.000 0.459 112 K N 2.488 122.788 120.400 -0.167 0.000 2.339 112 K HA 0.127 4.393 4.320 -0.091 0.000 0.286 112 K C -0.343 176.058 176.600 -0.332 0.000 1.050 112 K CA 0.156 56.287 56.287 -0.261 0.000 0.956 112 K CB 0.497 32.809 32.500 -0.313 0.000 0.990 112 K HN -0.001 nan 8.250 nan 0.000 0.475 113 K N 3.291 123.489 120.400 -0.338 0.000 2.138 113 K HA 0.215 4.481 4.320 -0.091 0.000 0.263 113 K C -0.788 175.570 176.600 -0.404 0.000 0.965 113 K CA -0.630 55.473 56.287 -0.306 0.000 0.868 113 K CB 0.969 33.294 32.500 -0.292 0.000 1.083 113 K HN 0.377 nan 8.250 nan 0.000 0.443 114 Y N -0.276 119.919 120.300 -0.175 0.000 2.565 114 Y HA 0.234 4.728 4.550 -0.092 0.000 0.325 114 Y C 1.362 177.252 175.900 -0.017 0.000 1.221 114 Y CA -0.248 57.802 58.100 -0.082 0.000 1.316 114 Y CB 1.101 39.548 38.460 -0.022 0.000 1.404 114 Y HN 0.735 nan 8.280 nan 0.000 0.527 115 A N 0.499 123.454 122.820 0.225 0.000 2.014 115 A HA 0.403 4.668 4.320 -0.091 0.000 0.218 115 A C 0.737 178.474 177.584 0.255 0.000 1.163 115 A CA 1.573 53.713 52.037 0.172 0.000 0.652 115 A CB -0.525 18.558 19.000 0.138 0.000 0.808 115 A HN 0.737 nan 8.150 nan 0.000 0.449 116 A N -1.740 121.280 122.820 0.333 0.000 2.536 116 A HA 0.674 4.939 4.320 -0.091 0.000 0.293 116 A C -1.115 176.733 177.584 0.441 0.000 1.119 116 A CA -0.252 52.047 52.037 0.437 0.000 0.654 116 A CB 0.686 19.996 19.000 0.517 0.000 1.291 116 A HN 0.193 nan 8.150 nan 0.000 0.439 117 E N -0.206 120.263 120.200 0.447 0.000 2.291 117 E HA 0.494 4.790 4.350 -0.091 0.000 0.276 117 E C -2.054 174.615 176.600 0.114 0.000 0.896 117 E CA -0.614 55.957 56.400 0.285 0.000 0.774 117 E CB 1.792 31.644 29.700 0.254 0.000 1.227 117 E HN 0.763 nan 8.360 nan 0.000 0.413 118 L N 4.569 125.780 121.223 -0.021 0.000 2.289 118 L HA 0.438 4.724 4.340 -0.091 0.000 0.285 118 L C -1.468 175.280 176.870 -0.204 0.000 1.049 118 L CA -0.073 54.537 54.840 -0.383 0.000 0.804 118 L CB 0.974 42.787 42.059 -0.411 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.630 124.471 119.070 -0.382 0.000 2.587 119 H HA 0.458 4.959 4.556 -0.092 0.000 0.325 119 H C -1.024 174.129 175.328 -0.292 0.000 1.012 119 H CA -0.831 55.053 56.048 -0.273 0.000 1.213 119 H CB 1.410 30.967 29.762 -0.343 0.000 1.431 119 H HN 0.506 nan 8.280 nan 0.000 0.492 120 L N 4.806 126.025 121.223 -0.007 0.000 2.264 120 L HA 0.248 4.534 4.340 -0.091 0.000 0.287 120 L C -0.428 176.394 176.870 -0.080 0.000 1.039 120 L CA -0.733 54.086 54.840 -0.035 0.000 0.829 120 L CB 1.011 43.108 42.059 0.063 0.000 1.211 120 L HN 0.369 nan 8.230 nan 0.000 0.427 121 V N 2.696 122.531 119.914 -0.132 0.000 2.461 121 V HA 0.287 4.353 4.120 -0.091 0.000 0.275 121 V C -0.362 175.644 176.094 -0.148 0.000 1.047 121 V CA -0.532 61.752 62.300 -0.027 0.000 0.955 121 V CB 0.526 32.424 31.823 0.126 0.000 0.988 121 V HN 0.606 nan 8.190 nan 0.000 0.471 122 H N 3.424 122.577 119.070 0.139 0.000 2.690 122 H HA 0.653 5.156 4.556 -0.089 0.000 0.368 122 H C -0.717 174.844 175.328 0.387 0.000 1.150 122 H CA -0.760 55.397 56.048 0.180 0.000 1.174 122 H CB 1.551 31.369 29.762 0.093 0.000 1.684 122 H HN 0.790 nan 8.280 nan 0.000 0.538 123 W N 1.092 122.641 121.300 0.414 0.000 2.736 123 W HA 0.422 5.027 4.660 -0.092 0.000 0.335 123 W C -0.648 175.879 176.519 0.013 0.000 1.059 123 W CA -0.933 56.589 57.345 0.295 0.000 1.226 123 W CB 0.949 30.593 29.460 0.305 0.000 1.416 123 W HN 0.468 nan 8.180 nan 0.000 0.505 124 N N 3.331 121.947 118.700 -0.141 0.000 2.429 124 N HA -0.030 4.655 4.740 -0.091 0.000 0.271 124 N C 0.723 176.118 175.510 -0.192 0.000 1.272 124 N CA 0.657 53.289 53.050 -0.697 0.000 0.921 124 N CB 0.758 38.928 38.487 -0.528 0.000 1.128 124 N HN 0.544 nan 8.380 nan 0.000 0.481 128 Y N 1.025 121.386 120.300 0.102 0.000 2.490 128 Y HA 0.298 4.793 4.550 -0.091 0.000 0.281 128 Y C 1.661 177.613 175.900 0.086 0.000 1.174 128 Y CA 0.875 59.023 58.100 0.079 0.000 1.295 128 Y CB 0.775 39.258 38.460 0.038 0.000 1.062 128 Y HN 0.464 nan 8.280 nan 0.000 0.522 129 G N 0.701 109.668 108.800 0.278 0.000 2.779 129 G HA2 -0.376 3.529 3.960 -0.091 0.000 0.230 129 G HA3 -0.376 3.529 3.960 -0.091 0.000 0.230 129 G C 0.000 174.928 174.900 0.046 0.000 1.243 129 G CA 0.787 46.008 45.100 0.201 0.000 0.769 129 G HN 0.546 nan 8.290 nan 0.000 0.516 130 D N -2.168 118.084 120.400 -0.247 0.000 2.583 130 D HA 0.585 5.170 4.640 -0.091 0.000 0.248 130 D C 0.609 176.362 176.300 -0.911 0.000 1.209 130 D CA -0.308 53.252 54.000 -0.734 0.000 0.848 130 D CB 0.167 40.773 40.800 -0.324 0.000 1.431 130 D HN 0.253 nan 8.370 nan 0.000 0.436 131 F N 1.119 120.300 119.950 -1.282 0.000 2.126 131 F HA 0.069 4.543 4.527 -0.088 0.000 0.299 131 F C 2.173 177.756 175.800 -0.361 0.000 1.096 131 F CA 2.358 59.842 58.000 -0.861 0.000 1.255 131 F CB -0.447 38.139 39.000 -0.691 0.000 0.997 131 F HN 0.534 nan 8.300 nan 0.000 0.479 132 G N 0.279 108.928 108.800 -0.253 0.000 2.448 132 G HA2 -0.220 3.686 3.960 -0.091 0.000 0.219 132 G HA3 -0.220 3.686 3.960 -0.091 0.000 0.219 132 G C 1.722 176.465 174.900 -0.262 0.000 1.127 132 G CA 0.698 45.666 45.100 -0.220 0.000 0.766 132 G HN 0.216 nan 8.290 nan 0.000 0.552 133 K N 0.684 120.936 120.400 -0.246 0.000 2.137 133 K HA 0.235 4.500 4.320 -0.091 0.000 0.202 133 K C 2.861 179.271 176.600 -0.317 0.000 1.052 133 K CA 0.916 57.080 56.287 -0.205 0.000 0.961 133 K CB -0.673 31.776 32.500 -0.086 0.000 0.741 133 K HN 0.220 nan 8.250 nan 0.000 0.452 134 A N 1.805 124.446 122.820 -0.299 0.000 1.940 134 A HA -0.137 4.129 4.320 -0.091 0.000 0.219 134 A C 2.247 179.602 177.584 -0.381 0.000 1.176 134 A CA 1.994 53.856 52.037 -0.291 0.000 0.631 134 A CB -0.909 18.120 19.000 0.049 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.446 135 V N -3.027 116.599 119.914 -0.479 0.000 3.186 135 V HA -0.118 3.947 4.120 -0.091 0.000 0.270 135 V C 1.338 177.270 176.094 -0.270 0.000 1.149 135 V CA 1.770 63.832 62.300 -0.396 0.000 1.160 135 V CB -0.712 30.825 31.823 -0.477 0.000 0.758 135 V HN 0.519 nan 8.190 nan 0.000 0.516 136 Q N 0.258 119.884 119.800 -0.291 0.000 2.246 136 Q HA 0.321 4.607 4.340 -0.091 0.000 0.202 136 Q C -0.040 175.809 176.000 -0.253 0.000 0.883 136 Q CA 0.229 55.896 55.803 -0.228 0.000 0.952 136 Q CB 0.586 29.203 28.738 -0.202 0.000 1.078 136 Q HN 0.719 nan 8.270 nan 0.000 0.493 137 Q N 0.280 119.891 119.800 -0.315 0.000 2.375 137 Q HA 0.280 4.566 4.340 -0.091 0.000 0.271 137 Q C -1.881 174.035 176.000 -0.140 0.000 1.074 137 Q CA -1.891 53.734 55.803 -0.297 0.000 0.808 137 Q CB 2.032 30.377 28.738 -0.656 0.000 1.327 137 Q HN -0.107 nan 8.270 nan 0.000 0.441 138 P HA -0.144 nan 4.420 nan 0.000 0.220 138 P C 0.258 177.576 177.300 0.030 0.000 1.148 138 P CA 1.375 64.472 63.100 -0.006 0.000 0.803 138 P CB 0.392 32.100 31.700 0.014 0.000 0.782 139 D N -1.406 119.039 120.400 0.075 0.000 2.462 139 D HA 0.103 4.688 4.640 -0.091 0.000 0.221 139 D C 1.740 178.192 176.300 0.252 0.000 1.173 139 D CA -0.247 53.849 54.000 0.161 0.000 0.831 139 D CB -1.023 39.892 40.800 0.191 0.000 1.001 139 D HN 0.026 nan 8.370 nan 0.000 0.499 140 G N 0.538 109.413 108.800 0.124 0.000 2.422 140 G HA2 0.013 3.918 3.960 -0.091 0.000 0.218 140 G HA3 0.013 3.918 3.960 -0.091 0.000 0.218 140 G C 0.737 175.794 174.900 0.262 0.000 1.146 140 G CA 0.488 45.660 45.100 0.121 0.000 0.769 140 G HN 0.300 nan 8.290 nan 0.000 0.547 141 L N -0.783 120.581 121.223 0.234 0.000 2.333 141 L HA 0.747 5.033 4.340 -0.091 0.000 0.263 141 L C -0.652 176.281 176.870 0.105 0.000 1.014 141 L CA -1.176 53.832 54.840 0.280 0.000 0.820 141 L CB 2.477 44.605 42.059 0.114 0.000 1.352 141 L HN 0.039 nan 8.230 nan 0.000 0.421 142 A N 1.601 124.415 122.820 -0.011 0.000 2.385 142 A HA 0.744 5.010 4.320 -0.091 0.000 0.290 142 A C -1.168 176.273 177.584 -0.238 0.000 1.094 142 A CA -0.429 51.377 52.037 -0.385 0.000 0.729 142 A CB 1.498 19.975 19.000 -0.872 0.000 1.194 142 A HN 0.328 nan 8.150 nan 0.000 0.442 143 V N 3.108 122.733 119.914 -0.483 0.000 2.448 143 V HA 0.427 4.493 4.120 -0.091 0.000 0.295 143 V C -0.592 175.315 176.094 -0.312 0.000 1.025 143 V CA -0.553 61.476 62.300 -0.451 0.000 0.859 143 V CB 1.492 32.696 31.823 -1.031 0.000 0.988 143 V HN 0.799 nan 8.190 nan 0.000 0.431 144 L N 4.862 126.047 121.223 -0.063 0.000 2.255 144 L HA 0.768 5.053 4.340 -0.091 0.000 0.289 144 L C 0.622 177.541 176.870 0.082 0.000 1.046 144 L CA 0.392 55.223 54.840 -0.016 0.000 0.816 144 L CB 0.757 42.823 42.059 0.012 0.000 1.197 144 L HN 0.744 nan 8.230 nan 0.000 0.427 145 G N 6.260 115.146 108.800 0.143 0.000 2.332 145 G HA2 0.614 4.520 3.960 -0.091 0.000 0.310 145 G HA3 0.614 4.520 3.960 -0.091 0.000 0.310 145 G C -0.812 174.027 174.900 -0.102 0.000 1.123 145 G CA -0.403 44.806 45.100 0.181 0.000 0.873 145 G HN 0.572 nan 8.290 nan 0.000 0.460 146 I N 1.614 122.108 120.570 -0.126 0.000 2.466 146 I HA 0.307 4.422 4.170 -0.091 0.000 0.289 146 I C -0.808 175.207 176.117 -0.170 0.000 1.026 146 I CA -0.693 60.496 61.300 -0.186 0.000 1.078 146 I CB 2.095 40.053 38.000 -0.069 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.995 125.913 119.950 -0.053 0.000 2.399 147 F HA 0.368 4.840 4.527 -0.092 0.000 0.342 147 F C -0.067 175.678 175.800 -0.092 0.000 1.106 147 F CA -0.396 57.496 58.000 -0.179 0.000 1.196 147 F CB 0.577 39.121 39.000 -0.760 0.000 1.163 147 F HN 0.143 nan 8.300 nan 0.000 0.547 148 L N 3.634 125.010 121.223 0.255 0.000 2.325 148 L HA 0.429 4.714 4.340 -0.091 0.000 0.281 148 L C -0.324 176.696 176.870 0.251 0.000 1.004 148 L CA -0.681 54.292 54.840 0.222 0.000 0.823 148 L CB 1.587 43.796 42.059 0.250 0.000 1.236 148 L HN 0.589 nan 8.230 nan 0.000 0.415 149 K N 2.096 122.621 120.400 0.208 0.000 2.267 149 K HA 0.782 5.048 4.320 -0.091 0.000 0.246 149 K C -1.104 175.562 176.600 0.110 0.000 0.954 149 K CA -0.892 55.529 56.287 0.223 0.000 0.824 149 K CB 2.007 34.668 32.500 0.268 0.000 1.167 149 K HN 0.159 nan 8.250 nan 0.000 0.431 150 V N 2.328 122.288 119.914 0.076 0.000 2.455 150 V HA 0.452 4.517 4.120 -0.091 0.000 0.273 150 V C 0.583 176.693 176.094 0.026 0.000 1.045 150 V CA 0.820 63.137 62.300 0.029 0.000 0.976 150 V CB 0.286 32.116 31.823 0.011 0.000 0.993 150 V HN 1.102 nan 8.190 nan 0.000 0.475 151 G N 3.896 112.705 108.800 0.015 0.000 3.074 151 G HA2 0.278 4.183 3.960 -0.091 0.000 0.127 151 G HA3 0.278 4.183 3.960 -0.091 0.000 0.127 151 G C -0.168 174.735 174.900 0.005 0.000 1.216 151 G CA 0.306 45.415 45.100 0.014 0.000 1.390 151 G HN 0.770 nan 8.290 nan 0.000 0.676 152 S N 0.508 116.214 115.700 0.010 0.000 2.632 152 S HA 0.715 5.130 4.470 -0.091 0.000 0.271 152 S C 0.491 175.093 174.600 0.004 0.000 1.260 152 S CA 0.325 58.528 58.200 0.006 0.000 1.010 152 S CB 1.521 64.727 63.200 0.010 0.000 0.965 152 S HN 1.733 nan 8.310 nan 0.000 0.534 153 A N 1.103 123.923 122.820 -0.000 0.000 2.498 153 A HA 0.395 4.661 4.320 -0.091 0.000 0.239 153 A C 0.295 177.889 177.584 0.017 0.000 1.068 153 A CA -0.202 51.835 52.037 -0.000 0.000 0.766 153 A CB -0.194 18.806 19.000 0.000 0.000 1.003 153 A HN 0.738 nan 8.150 nan 0.000 0.497 154 K N 3.233 123.649 120.400 0.026 0.000 2.347 154 K HA 0.449 4.715 4.320 -0.091 0.000 0.262 154 K C -2.295 174.347 176.600 0.070 0.000 1.052 154 K CA -2.223 54.096 56.287 0.053 0.000 0.946 154 K CB 1.027 33.572 32.500 0.074 0.000 1.220 154 K HN 0.291 nan 8.250 nan 0.000 0.450 155 P HA -0.166 nan 4.420 nan 0.000 0.216 155 P C 0.925 178.292 177.300 0.111 0.000 1.157 155 P CA 1.428 64.570 63.100 0.070 0.000 0.880 155 P CB 0.235 31.965 31.700 0.050 0.000 0.791 156 G N -0.865 108.008 108.800 0.122 0.000 2.535 156 G HA2 -0.202 3.703 3.960 -0.091 0.000 0.218 156 G HA3 -0.202 3.703 3.960 -0.091 0.000 0.218 156 G C 1.287 176.393 174.900 0.344 0.000 1.122 156 G CA 0.239 45.444 45.100 0.176 0.000 0.769 156 G HN 0.249 nan 8.290 nan 0.000 0.549 157 L N -0.357 121.037 121.223 0.286 0.000 2.529 157 L HA 0.313 4.598 4.340 -0.091 0.000 0.223 157 L C 2.457 179.484 176.870 0.261 0.000 1.113 157 L CA 0.878 55.916 54.840 0.330 0.000 0.861 157 L CB 0.087 42.282 42.059 0.226 0.000 1.012 157 L HN 0.163 nan 8.230 nan 0.000 0.461 158 Q N 0.313 120.235 119.800 0.204 0.000 2.135 158 Q HA -0.256 4.030 4.340 -0.091 0.000 0.204 158 Q C 2.212 178.319 176.000 0.178 0.000 0.981 158 Q CA 1.866 57.757 55.803 0.146 0.000 0.856 158 Q CB -0.148 28.653 28.738 0.105 0.000 0.902 158 Q HN 0.448 nan 8.270 nan 0.000 0.425 159 K N -0.976 119.592 120.400 0.281 0.000 2.063 159 K HA -0.146 4.119 4.320 -0.091 0.000 0.208 159 K C 1.859 178.649 176.600 0.317 0.000 1.048 159 K CA 1.568 58.051 56.287 0.328 0.000 0.928 159 K CB -0.084 32.709 32.500 0.489 0.000 0.713 159 K HN 0.132 nan 8.250 nan 0.000 0.442 160 V N 0.461 120.520 119.914 0.241 0.000 2.307 160 V HA -0.221 3.844 4.120 -0.091 0.000 0.245 160 V C 2.281 178.319 176.094 -0.092 0.000 1.045 160 V CA 1.478 63.762 62.300 -0.027 0.000 1.024 160 V CB -0.277 31.566 31.823 0.034 0.000 0.651 160 V HN 0.111 nan 8.190 nan 0.000 0.449 161 V N 0.285 120.214 119.914 0.025 0.000 2.392 161 V HA -0.277 3.788 4.120 -0.091 0.000 0.249 161 V C 2.326 178.390 176.094 -0.051 0.000 1.059 161 V CA 2.193 64.487 62.300 -0.009 0.000 1.051 161 V CB -0.722 31.108 31.823 0.012 0.000 0.658 161 V HN 0.579 nan 8.190 nan 0.000 0.455 162 D N -0.338 120.062 120.400 0.001 0.000 2.104 162 D HA -0.148 4.437 4.640 -0.091 0.000 0.194 162 D C 2.037 178.318 176.300 -0.033 0.000 0.994 162 D CA 1.475 55.477 54.000 0.002 0.000 0.830 162 D CB -0.291 40.540 40.800 0.052 0.000 0.959 162 D HN 0.357 nan 8.370 nan 0.000 0.452 163 V N 1.017 120.903 119.914 -0.048 0.000 3.380 163 V HA -0.075 3.990 4.120 -0.091 0.000 0.268 163 V C 2.219 178.186 176.094 -0.212 0.000 1.168 163 V CA 0.430 62.672 62.300 -0.096 0.000 1.156 163 V CB -0.324 31.467 31.823 -0.054 0.000 0.785 163 V HN 0.165 nan 8.190 nan 0.000 0.487 164 L N -0.521 120.531 121.223 -0.285 0.000 2.127 164 L HA -0.190 4.096 4.340 -0.091 0.000 0.211 164 L C 2.308 179.047 176.870 -0.219 0.000 1.089 164 L CA 1.784 56.409 54.840 -0.357 0.000 0.757 164 L CB -0.740 41.071 42.059 -0.413 0.000 0.899 164 L HN 0.323 nan 8.230 nan 0.000 0.434 165 D N -0.190 120.124 120.400 -0.144 0.000 2.221 165 D HA -0.140 4.446 4.640 -0.091 0.000 0.204 165 D C 2.275 178.523 176.300 -0.086 0.000 0.982 165 D CA 1.664 55.606 54.000 -0.096 0.000 0.857 165 D CB 0.101 40.862 40.800 -0.065 0.000 0.934 165 D HN 0.408 nan 8.370 nan 0.000 0.475 166 S N 0.073 115.716 115.700 -0.094 0.000 2.527 166 S HA -0.044 4.371 4.470 -0.091 0.000 0.222 166 S C 1.592 176.141 174.600 -0.084 0.000 0.985 166 S CA -0.031 58.124 58.200 -0.075 0.000 0.921 166 S CB -0.335 62.829 63.200 -0.059 0.000 0.772 166 S HN 0.435 nan 8.310 nan 0.000 0.529 167 I N -2.139 118.360 120.570 -0.119 0.000 3.326 167 I HA 0.504 4.619 4.170 -0.091 0.000 0.336 167 I C 1.087 177.146 176.117 -0.098 0.000 1.543 167 I CA -0.745 60.490 61.300 -0.109 0.000 1.013 167 I CB 0.443 38.359 38.000 -0.140 0.000 1.468 167 I HN -0.066 nan 8.210 nan 0.000 0.515 168 K N 1.723 122.074 120.400 -0.081 0.000 2.103 168 K HA -0.074 4.192 4.320 -0.091 0.000 0.207 168 K C 0.749 177.327 176.600 -0.036 0.000 1.048 168 K CA 1.930 58.180 56.287 -0.061 0.000 0.930 168 K CB 0.042 32.513 32.500 -0.048 0.000 0.716 168 K HN 0.700 nan 8.250 nan 0.000 0.444 169 T N -1.347 113.188 114.554 -0.032 0.000 2.952 169 T HA 0.221 4.517 4.350 -0.091 0.000 0.286 169 T C -0.550 174.133 174.700 -0.028 0.000 1.024 169 T CA -1.095 60.992 62.100 -0.021 0.000 1.029 169 T CB 1.783 70.640 68.868 -0.019 0.000 1.094 169 T HN 0.050 nan 8.240 nan 0.000 0.515 170 K N 0.267 120.648 120.400 -0.032 0.000 2.466 170 K HA 0.284 4.549 4.320 -0.091 0.000 0.278 170 K C 1.336 177.895 176.600 -0.067 0.000 1.048 170 K CA 1.254 57.504 56.287 -0.063 0.000 1.088 170 K CB -0.678 31.767 32.500 -0.091 0.000 0.884 170 K HN 1.085 nan 8.250 nan 0.000 0.478 171 G N 3.373 112.132 108.800 -0.068 0.000 2.232 171 G HA2 -0.236 3.669 3.960 -0.091 0.000 0.226 171 G HA3 -0.236 3.669 3.960 -0.091 0.000 0.226 171 G C -0.158 174.715 174.900 -0.045 0.000 0.996 171 G CA -0.120 44.944 45.100 -0.061 0.000 0.626 171 G HN 0.598 nan 8.290 nan 0.000 0.509 172 K N 1.125 121.500 120.400 -0.042 0.000 2.219 172 K HA 0.558 4.823 4.320 -0.091 0.000 0.258 172 K C 0.404 176.980 176.600 -0.041 0.000 1.008 172 K CA 0.701 56.963 56.287 -0.041 0.000 0.928 172 K CB 1.073 33.546 32.500 -0.046 0.000 0.983 172 K HN 0.687 nan 8.250 nan 0.000 0.484 173 S N -0.598 115.077 115.700 -0.042 0.000 2.565 173 S HA 0.770 5.185 4.470 -0.091 0.000 0.269 173 S C -1.571 173.005 174.600 -0.040 0.000 1.153 173 S CA -1.053 57.121 58.200 -0.044 0.000 0.835 173 S CB 1.986 65.167 63.200 -0.031 0.000 1.122 173 S HN 0.691 nan 8.310 nan 0.000 0.462 174 A N 0.959 123.756 122.820 -0.039 0.000 2.539 174 A HA 0.723 4.989 4.320 -0.091 0.000 0.296 174 A C -1.347 176.255 177.584 0.030 0.000 1.073 174 A CA -0.811 51.220 52.037 -0.011 0.000 0.700 174 A CB 1.047 20.035 19.000 -0.020 0.000 1.296 174 A HN 0.815 nan 8.150 nan 0.000 0.405 175 D N 0.572 120.998 120.400 0.043 0.000 2.458 175 D HA 0.272 4.857 4.640 -0.091 0.000 0.243 175 D C -1.321 175.068 176.300 0.147 0.000 1.146 175 D CA 1.351 55.385 54.000 0.057 0.000 0.877 175 D CB 0.621 41.436 40.800 0.025 0.000 1.176 175 D HN 0.328 nan 8.370 nan 0.000 0.461 176 F N 2.331 122.233 119.950 -0.080 0.000 2.872 176 F HA 0.085 4.564 4.527 -0.080 0.000 0.365 176 F C 0.041 175.794 175.800 -0.079 0.000 1.296 176 F CA -0.575 57.373 58.000 -0.086 0.000 1.199 176 F CB 0.531 39.448 39.000 -0.138 0.000 1.687 176 F HN 0.066 nan 8.300 nan 0.000 0.604 177 T N -1.127 113.297 114.554 -0.216 0.000 2.902 177 T HA 0.337 4.632 4.350 -0.091 0.000 0.280 177 T C 0.451 175.007 174.700 -0.239 0.000 0.992 177 T CA -0.357 61.633 62.100 -0.183 0.000 1.015 177 T CB 1.167 69.979 68.868 -0.094 0.000 1.044 177 T HN 0.515 nan 8.240 nan 0.000 0.520 178 N N -1.000 117.623 118.700 -0.127 0.000 2.725 178 N HA -0.184 4.501 4.740 -0.091 0.000 0.249 178 N C -1.024 174.446 175.510 -0.067 0.000 1.103 178 N CA 0.395 53.396 53.050 -0.082 0.000 0.707 178 N CB -1.567 36.875 38.487 -0.075 0.000 1.043 178 N HN 0.623 nan 8.380 nan 0.000 0.553 179 F N 1.362 121.186 119.950 -0.211 0.000 2.394 179 F HA 0.371 4.848 4.527 -0.083 0.000 0.340 179 F C 0.194 176.072 175.800 0.131 0.000 1.105 179 F CA -1.103 56.847 58.000 -0.084 0.000 1.124 179 F CB 0.912 39.887 39.000 -0.041 0.000 1.145 179 F HN -0.065 nan 8.300 nan 0.000 0.505 180 D N 8.082 128.009 120.400 -0.789 0.000 2.412 180 D HA 0.275 4.861 4.640 -0.091 0.000 0.224 180 D C -1.770 174.150 176.300 -0.633 0.000 1.093 180 D CA -2.384 51.330 54.000 -0.478 0.000 0.850 180 D CB 1.721 42.349 40.800 -0.287 0.000 1.046 180 D HN 0.300 nan 8.370 nan 0.000 0.507 181 P HA -0.058 nan 4.420 nan 0.000 0.226 181 P C 1.077 178.419 177.300 0.071 0.000 1.153 181 P CA 0.349 63.465 63.100 0.026 0.000 0.777 181 P CB 0.502 32.166 31.700 -0.061 0.000 0.794 182 R N -0.133 120.418 120.500 0.085 0.000 2.193 182 R HA -0.013 4.272 4.340 -0.091 0.000 0.229 182 R C 2.431 178.744 176.300 0.020 0.000 1.110 182 R CA 1.228 57.385 56.100 0.094 0.000 0.988 182 R CB -0.926 29.410 30.300 0.061 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.152 108.932 108.800 -0.033 0.000 2.679 183 G HA2 -0.098 3.807 3.960 -0.091 0.000 0.212 183 G HA3 -0.098 3.807 3.960 -0.091 0.000 0.212 183 G C 1.133 176.070 174.900 0.061 0.000 1.137 183 G CA 0.114 45.211 45.100 -0.006 0.000 0.787 183 G HN 0.182 nan 8.290 nan 0.000 0.534 184 L N 0.046 121.313 121.223 0.074 0.000 2.640 184 L HA 0.374 4.660 4.340 -0.091 0.000 0.230 184 L C 0.481 177.380 176.870 0.048 0.000 1.123 184 L CA -0.211 54.685 54.840 0.092 0.000 0.900 184 L CB 0.084 42.179 42.059 0.061 0.000 1.146 184 L HN 0.051 nan 8.230 nan 0.000 0.484 185 L N 2.239 123.481 121.223 0.031 0.000 2.326 185 L HA 0.322 4.608 4.340 -0.091 0.000 0.278 185 L C -1.807 175.061 176.870 -0.003 0.000 1.092 185 L CA -1.710 53.132 54.840 0.003 0.000 0.810 185 L CB 0.545 42.593 42.059 -0.018 0.000 1.153 185 L HN -0.130 nan 8.230 nan 0.000 0.439 186 P HA 0.093 nan 4.420 nan 0.000 0.277 186 P C -0.166 177.115 177.300 -0.033 0.000 1.271 186 P CA -0.532 62.558 63.100 -0.017 0.000 0.795 186 P CB 0.665 32.350 31.700 -0.025 0.000 1.101 187 E N -1.121 119.058 120.200 -0.035 0.000 2.358 187 E HA 0.016 4.311 4.350 -0.091 0.000 0.195 187 E C 0.621 177.186 176.600 -0.058 0.000 1.010 187 E CA 0.042 56.416 56.400 -0.042 0.000 0.856 187 E CB -0.037 29.643 29.700 -0.034 0.000 0.795 187 E HN 0.205 nan 8.360 nan 0.000 0.504 188 S N 0.221 115.877 115.700 -0.074 0.000 2.525 188 S HA 0.357 4.773 4.470 -0.091 0.000 0.290 188 S C 0.226 174.769 174.600 -0.095 0.000 1.152 188 S CA -0.829 57.313 58.200 -0.097 0.000 1.072 188 S CB 1.028 64.144 63.200 -0.140 0.000 1.027 188 S HN 0.309 nan 8.310 nan 0.000 0.500 189 L N 2.874 124.051 121.223 -0.077 0.000 2.872 189 L HA 0.322 4.607 4.340 -0.091 0.000 0.245 189 L C -0.208 176.687 176.870 0.042 0.000 1.211 189 L CA -0.229 54.591 54.840 -0.034 0.000 1.013 189 L CB 0.036 42.075 42.059 -0.032 0.000 1.326 189 L HN 0.557 nan 8.230 nan 0.000 0.525 190 D N 1.117 121.452 120.400 -0.107 0.000 2.399 190 D HA 0.268 4.854 4.640 -0.091 0.000 0.241 190 D C -0.458 175.737 176.300 -0.176 0.000 1.133 190 D CA 0.688 54.555 54.000 -0.222 0.000 0.890 190 D CB 0.927 41.365 40.800 -0.604 0.000 1.201 190 D HN 0.113 nan 8.370 nan 0.000 0.432 191 Y N -1.721 118.502 120.300 -0.128 0.000 2.725 191 Y HA 0.593 5.088 4.550 -0.090 0.000 0.333 191 Y C -1.578 174.323 175.900 0.001 0.000 1.242 191 Y CA -1.447 56.578 58.100 -0.125 0.000 1.059 191 Y CB 1.052 39.491 38.460 -0.035 0.000 1.306 191 Y HN 0.227 nan 8.280 nan 0.000 0.454 192 W N 0.676 122.245 121.300 0.449 0.000 2.689 192 W HA 0.647 5.252 4.660 -0.092 0.000 0.340 192 W C -0.843 175.923 176.519 0.411 0.000 1.060 192 W CA -0.786 56.754 57.345 0.326 0.000 1.218 192 W CB 2.318 31.939 29.460 0.269 0.000 1.410 192 W HN 0.701 nan 8.180 nan 0.000 0.528 193 T N 2.796 117.695 114.554 0.575 0.000 2.952 193 T HA 0.633 4.928 4.350 -0.091 0.000 0.305 193 T C -1.752 173.197 174.700 0.415 0.000 1.064 193 T CA -0.232 62.128 62.100 0.433 0.000 1.008 193 T CB 1.174 70.250 68.868 0.346 0.000 1.078 193 T HN 0.314 nan 8.240 nan 0.000 0.459 194 Y N 2.476 122.907 120.300 0.218 0.000 2.592 194 Y HA 0.764 5.259 4.550 -0.092 0.000 0.334 194 Y C -3.270 172.759 175.900 0.215 0.000 1.136 194 Y CA -2.504 55.704 58.100 0.180 0.000 1.042 194 Y CB 0.834 39.387 38.460 0.154 0.000 1.325 194 Y HN 0.379 nan 8.280 nan 0.000 0.457 195 P HA 0.499 nan 4.420 nan 0.000 0.286 195 P C -0.466 176.894 177.300 0.099 0.000 1.269 195 P CA 0.420 63.538 63.100 0.030 0.000 0.787 195 P CB 1.938 33.696 31.700 0.096 0.000 0.920 196 G N 1.733 110.591 108.800 0.097 0.000 3.003 196 G HA2 0.644 4.549 3.960 -0.091 0.000 0.243 196 G HA3 0.644 4.549 3.960 -0.091 0.000 0.243 196 G C -0.926 174.136 174.900 0.269 0.000 1.176 196 G CA -0.332 44.948 45.100 0.300 0.000 0.812 196 G HN 0.655 nan 8.290 nan 0.000 0.584 197 S N -1.550 114.390 115.700 0.399 0.000 2.732 197 S HA 0.728 5.143 4.470 -0.091 0.000 0.293 197 S C -0.712 174.107 174.600 0.365 0.000 1.159 197 S CA -0.748 57.613 58.200 0.269 0.000 0.847 197 S CB 1.060 64.372 63.200 0.187 0.000 1.169 197 S HN 0.599 nan 8.310 nan 0.000 0.501 198 L N 1.654 122.999 121.223 0.202 0.000 2.426 198 L HA 0.292 4.577 4.340 -0.091 0.000 0.271 198 L C 1.680 178.688 176.870 0.231 0.000 1.169 198 L CA -0.073 54.895 54.840 0.213 0.000 0.836 198 L CB 0.888 42.994 42.059 0.078 0.000 1.112 198 L HN 1.079 nan 8.230 nan 0.000 0.465 199 T N -3.251 111.498 114.554 0.325 0.000 3.129 199 T HA 0.043 4.338 4.350 -0.091 0.000 0.251 199 T C 0.587 175.430 174.700 0.239 0.000 1.117 199 T CA 0.206 62.486 62.100 0.299 0.000 1.034 199 T CB -0.411 68.647 68.868 0.317 0.000 0.968 199 T HN 0.722 nan 8.240 nan 0.000 0.526 200 T N -1.306 113.235 114.554 -0.022 0.000 2.916 200 T HA 0.620 4.915 4.350 -0.091 0.000 0.292 200 T C -3.391 170.742 174.700 -0.945 0.000 1.055 200 T CA -2.530 59.185 62.100 -0.641 0.000 1.009 200 T CB 1.838 70.441 68.868 -0.442 0.000 1.118 200 T HN -0.250 nan 8.240 nan 0.000 0.497 201 P HA 0.103 nan 4.420 nan 0.000 0.266 201 P C -1.522 175.157 177.300 -1.035 0.000 1.186 201 P CA -0.971 61.063 63.100 -1.776 0.000 0.767 201 P CB 0.121 30.171 31.700 -2.750 0.000 0.820 202 P HA 0.005 nan 4.420 nan 0.000 0.242 202 P C 0.134 177.173 177.300 -0.436 0.000 1.197 202 P CA 0.438 63.128 63.100 -0.683 0.000 0.765 202 P CB -0.061 31.510 31.700 -0.215 0.000 0.936 203 L N -2.718 118.274 121.223 -0.385 0.000 3.717 203 L HA -0.199 4.087 4.340 -0.091 0.000 0.414 203 L C 0.359 177.198 176.870 -0.051 0.000 1.228 203 L CA 0.037 54.776 54.840 -0.168 0.000 0.918 203 L CB -2.379 39.603 42.059 -0.128 0.000 1.865 203 L HN 0.058 nan 8.230 nan 0.000 0.922 204 L N 0.560 121.747 121.223 -0.060 0.000 2.456 204 L HA 0.062 4.348 4.340 -0.091 0.000 0.272 204 L C 1.225 178.098 176.870 0.005 0.000 1.189 204 L CA 0.263 55.085 54.840 -0.030 0.000 0.846 204 L CB 0.231 42.251 42.059 -0.065 0.000 1.111 204 L HN 0.175 nan 8.230 nan 0.000 0.475 205 E N 2.368 122.577 120.200 0.015 0.000 2.122 205 E HA 0.092 4.387 4.350 -0.091 0.000 0.288 205 E C 0.153 176.758 176.600 0.009 0.000 1.260 205 E CA -0.239 56.185 56.400 0.039 0.000 1.344 205 E CB 0.073 29.805 29.700 0.052 0.000 1.337 205 E HN 0.717 nan 8.360 nan 0.000 0.484 206 C N -1.446 117.845 119.300 -0.014 0.000 3.386 206 C HA 0.394 4.800 4.460 -0.091 0.000 0.279 206 C C 0.548 175.510 174.990 -0.047 0.000 1.508 206 C CA -0.660 58.333 59.018 -0.041 0.000 1.801 206 C CB -1.038 26.649 27.740 -0.089 0.000 2.798 206 C HN 0.153 nan 8.230 nan 0.000 0.605 207 V N 1.752 121.624 119.914 -0.069 0.000 2.483 207 V HA 0.503 4.568 4.120 -0.091 0.000 0.295 207 V C 0.097 176.042 176.094 -0.247 0.000 1.035 207 V CA 0.375 62.546 62.300 -0.214 0.000 0.896 207 V CB 1.793 33.366 31.823 -0.417 0.000 0.986 207 V HN 0.427 nan 8.190 nan 0.000 0.447 208 T N 4.122 118.483 114.554 -0.322 0.000 2.770 208 T HA 0.338 4.633 4.350 -0.091 0.000 0.297 208 T C -0.643 173.799 174.700 -0.430 0.000 0.997 208 T CA -0.106 61.826 62.100 -0.280 0.000 0.949 208 T CB 0.154 68.888 68.868 -0.225 0.000 0.941 208 T HN 0.559 nan 8.240 nan 0.000 0.457 209 W N 3.685 124.755 121.300 -0.384 0.000 2.272 209 W HA 0.556 5.159 4.660 -0.095 0.000 0.318 209 W C 0.107 176.487 176.519 -0.232 0.000 1.255 209 W CA -0.744 56.380 57.345 -0.367 0.000 1.200 209 W CB 0.555 29.655 29.460 -0.600 0.000 1.170 209 W HN 0.455 nan 8.180 nan 0.000 0.549 210 I N 4.780 125.384 120.570 0.058 0.000 2.563 210 I HA 0.152 4.268 4.170 -0.091 0.000 0.276 210 I C -0.807 175.368 176.117 0.097 0.000 1.074 210 I CA -0.780 60.517 61.300 -0.005 0.000 1.124 210 I CB 0.565 38.386 38.000 -0.299 0.000 1.225 210 I HN -0.072 nan 8.210 nan 0.000 0.482 211 V N 6.431 126.481 119.914 0.227 0.000 2.383 211 V HA 0.350 4.416 4.120 -0.091 0.000 0.275 211 V C 0.492 176.726 176.094 0.234 0.000 1.036 211 V CA -0.523 61.873 62.300 0.160 0.000 0.889 211 V CB 1.352 33.266 31.823 0.152 0.000 0.985 211 V HN 0.473 nan 8.190 nan 0.000 0.459 212 L N 4.223 125.474 121.223 0.047 0.000 2.417 212 L HA 0.318 4.603 4.340 -0.091 0.000 0.268 212 L C 1.616 178.478 176.870 -0.013 0.000 1.158 212 L CA -0.175 54.662 54.840 -0.005 0.000 0.819 212 L CB 0.521 42.547 42.059 -0.054 0.000 1.112 212 L HN 0.687 nan 8.230 nan 0.000 0.458 213 K N 1.796 122.012 120.400 -0.305 0.000 2.062 213 K HA -0.075 4.190 4.320 -0.091 0.000 0.205 213 K C 0.721 177.286 176.600 -0.059 0.000 1.051 213 K CA 0.852 56.892 56.287 -0.412 0.000 0.941 213 K CB 0.229 32.140 32.500 -0.982 0.000 0.719 213 K HN 0.635 nan 8.250 nan 0.000 0.440 214 E N 2.547 122.680 120.200 -0.112 0.000 2.180 214 E HA 0.137 4.432 4.350 -0.091 0.000 0.283 214 E C -2.361 174.248 176.600 0.015 0.000 1.061 214 E CA -2.419 53.956 56.400 -0.042 0.000 0.861 214 E CB 0.965 30.615 29.700 -0.084 0.000 1.056 214 E HN 0.158 nan 8.360 nan 0.000 0.407 215 P HA 0.217 nan 4.420 nan 0.000 0.281 215 P C -0.235 177.090 177.300 0.042 0.000 1.264 215 P CA -0.437 62.681 63.100 0.031 0.000 0.824 215 P CB 0.969 32.623 31.700 -0.076 0.000 1.092 216 I N -2.409 118.196 120.570 0.059 0.000 2.577 216 I HA 0.515 4.631 4.170 -0.091 0.000 0.305 216 I C -0.213 175.951 176.117 0.079 0.000 0.986 216 I CA -0.719 60.620 61.300 0.064 0.000 1.189 216 I CB 1.638 39.682 38.000 0.075 0.000 1.355 216 I HN 0.061 nan 8.210 nan 0.000 0.476 217 S N 3.883 119.622 115.700 0.064 0.000 2.508 217 S HA 0.678 5.094 4.470 -0.091 0.000 0.284 217 S C -0.202 174.421 174.600 0.038 0.000 1.192 217 S CA -0.649 57.585 58.200 0.057 0.000 1.070 217 S CB 1.692 64.918 63.200 0.044 0.000 1.004 217 S HN 0.619 nan 8.310 nan 0.000 0.493 218 V N 0.639 120.563 119.914 0.016 0.000 3.040 218 V HA 0.871 4.936 4.120 -0.091 0.000 0.312 218 V C 0.025 176.090 176.094 -0.050 0.000 1.115 218 V CA -1.160 61.122 62.300 -0.031 0.000 0.998 218 V CB 1.586 33.355 31.823 -0.092 0.000 1.042 218 V HN 0.841 nan 8.190 nan 0.000 0.433 219 S N 0.939 116.598 115.700 -0.068 0.000 2.617 219 S HA 0.303 4.718 4.470 -0.091 0.000 0.269 219 S C 1.426 175.970 174.600 -0.094 0.000 1.292 219 S CA 0.385 58.547 58.200 -0.062 0.000 1.010 219 S CB 1.298 64.469 63.200 -0.049 0.000 0.944 219 S HN 1.582 nan 8.310 nan 0.000 0.536 220 S N 1.178 116.838 115.700 -0.067 0.000 2.374 220 S HA -0.207 4.208 4.470 -0.091 0.000 0.227 220 S C 1.498 176.041 174.600 -0.095 0.000 1.037 220 S CA 2.015 60.173 58.200 -0.070 0.000 1.024 220 S CB -0.869 62.308 63.200 -0.038 0.000 0.861 220 S HN 0.819 nan 8.310 nan 0.000 0.456 221 E N 1.158 121.308 120.200 -0.084 0.000 2.051 221 E HA -0.124 4.172 4.350 -0.091 0.000 0.192 221 E C 2.429 178.947 176.600 -0.137 0.000 0.991 221 E CA 1.481 57.830 56.400 -0.086 0.000 0.799 221 E CB -0.370 29.295 29.700 -0.059 0.000 0.748 221 E HN 0.650 nan 8.360 nan 0.000 0.449 222 Q N 0.198 119.896 119.800 -0.170 0.000 2.030 222 Q HA -0.150 4.136 4.340 -0.091 0.000 0.204 222 Q C 2.353 178.054 176.000 -0.497 0.000 0.986 222 Q CA 1.651 57.294 55.803 -0.266 0.000 0.843 222 Q CB -0.281 28.311 28.738 -0.244 0.000 0.904 222 Q HN 0.164 nan 8.270 nan 0.000 0.420 223 V N 1.316 120.927 119.914 -0.505 0.000 2.407 223 V HA -0.259 3.807 4.120 -0.091 0.000 0.248 223 V C 2.235 178.092 176.094 -0.395 0.000 1.055 223 V CA 1.450 63.368 62.300 -0.636 0.000 1.049 223 V CB -0.512 31.105 31.823 -0.342 0.000 0.662 223 V HN 0.363 nan 8.190 nan 0.000 0.455 224 L N -0.417 120.675 121.223 -0.218 0.000 2.127 224 L HA -0.235 4.051 4.340 -0.091 0.000 0.211 224 L C 2.575 179.390 176.870 -0.092 0.000 1.089 224 L CA 1.695 56.469 54.840 -0.109 0.000 0.757 224 L CB -0.560 41.458 42.059 -0.070 0.000 0.899 224 L HN 0.351 nan 8.230 nan 0.000 0.434 225 K N -0.941 119.386 120.400 -0.123 0.000 2.217 225 K HA -0.109 4.156 4.320 -0.091 0.000 0.202 225 K C 2.053 178.641 176.600 -0.020 0.000 1.051 225 K CA 0.901 57.148 56.287 -0.065 0.000 0.952 225 K CB -0.121 32.339 32.500 -0.066 0.000 0.736 225 K HN 0.107 nan 8.250 nan 0.000 0.453 226 F N 1.885 121.589 119.950 -0.410 0.000 2.134 226 F HA -0.100 4.380 4.527 -0.078 0.000 0.299 226 F C 2.073 177.614 175.800 -0.432 0.000 1.097 226 F CA 1.094 58.667 58.000 -0.711 0.000 1.264 226 F CB -0.641 37.544 39.000 -1.359 0.000 1.001 226 F HN -0.051 nan 8.300 nan 0.000 0.479 227 R N 0.267 120.760 120.500 -0.013 0.000 2.328 227 R HA -0.101 4.184 4.340 -0.091 0.000 0.207 227 R C 1.486 177.869 176.300 0.138 0.000 1.056 227 R CA 0.676 56.894 56.100 0.196 0.000 1.016 227 R CB -0.265 30.136 30.300 0.168 0.000 0.872 227 R HN 0.310 nan 8.270 nan 0.000 0.471 228 K N 0.322 120.756 120.400 0.058 0.000 2.374 228 K HA 0.158 4.423 4.320 -0.091 0.000 0.196 228 K C 0.408 177.018 176.600 0.017 0.000 1.023 228 K CA -0.008 56.297 56.287 0.030 0.000 1.103 228 K CB 0.374 32.874 32.500 -0.001 0.000 0.848 228 K HN 0.085 nan 8.250 nan 0.000 0.528 229 L N 1.331 122.578 121.223 0.039 0.000 2.472 229 L HA 0.057 4.343 4.340 -0.091 0.000 0.260 229 L C 0.072 176.935 176.870 -0.011 0.000 1.209 229 L CA 0.040 54.894 54.840 0.023 0.000 0.817 229 L CB 0.346 42.472 42.059 0.111 0.000 1.106 229 L HN 0.146 nan 8.230 nan 0.000 0.479 230 N N -0.269 118.415 118.700 -0.026 0.000 2.314 230 N HA 0.264 4.949 4.740 -0.091 0.000 0.304 230 N C -0.062 175.441 175.510 -0.012 0.000 1.073 230 N CA -0.697 52.337 53.050 -0.027 0.000 0.822 230 N CB 1.730 40.226 38.487 0.014 0.000 1.280 230 N HN 0.352 nan 8.380 nan 0.000 0.489 231 F N 0.710 120.677 119.950 0.028 0.000 2.187 231 F HA -0.040 4.411 4.527 -0.127 0.000 0.295 231 F C 1.719 177.475 175.800 -0.073 0.000 1.091 231 F CA 0.365 58.347 58.000 -0.030 0.000 1.308 231 F CB -0.277 38.718 39.000 -0.008 0.000 1.030 231 F HN 0.514 nan 8.300 nan 0.000 0.487 232 N N 0.870 119.670 118.700 0.167 0.000 2.371 232 N HA 0.108 4.793 4.740 -0.091 0.000 0.243 232 N C 0.434 175.952 175.510 0.014 0.000 1.287 232 N CA 0.453 53.541 53.050 0.063 0.000 0.911 232 N CB 0.636 39.160 38.487 0.063 0.000 1.142 232 N HN 0.129 nan 8.380 nan 0.000 0.451 233 G N -0.627 108.166 108.800 -0.011 0.000 2.528 233 G HA2 0.133 4.038 3.960 -0.091 0.000 0.289 233 G HA3 0.133 4.038 3.960 -0.091 0.000 0.289 233 G C -0.429 174.463 174.900 -0.014 0.000 1.192 233 G CA -0.594 44.491 45.100 -0.026 0.000 0.921 233 G HN 0.766 nan 8.290 nan 0.000 0.512 234 E N -0.678 119.511 120.200 -0.019 0.000 2.442 234 E HA 0.304 4.599 4.350 -0.091 0.000 0.262 234 E C 1.483 178.077 176.600 -0.010 0.000 1.004 234 E CA 1.070 57.461 56.400 -0.014 0.000 0.928 234 E CB 0.114 29.803 29.700 -0.018 0.000 0.937 234 E HN 0.993 nan 8.360 nan 0.000 0.446 235 G N 3.417 112.214 108.800 -0.006 0.000 2.245 235 G HA2 -0.324 3.581 3.960 -0.091 0.000 0.264 235 G HA3 -0.324 3.581 3.960 -0.091 0.000 0.264 235 G C 0.141 175.041 174.900 -0.000 0.000 0.985 235 G CA 0.616 45.714 45.100 -0.004 0.000 0.625 235 G HN 0.608 nan 8.290 nan 0.000 0.536 236 E N 1.067 121.268 120.200 0.001 0.000 2.314 236 E HA 0.427 4.723 4.350 -0.091 0.000 0.262 236 E C -2.355 174.254 176.600 0.015 0.000 1.093 236 E CA -1.932 54.472 56.400 0.007 0.000 0.908 236 E CB 0.600 30.304 29.700 0.006 0.000 1.091 236 E HN 0.102 nan 8.360 nan 0.000 0.425 237 P HA -0.057 nan 4.420 nan 0.000 0.264 237 P C -0.796 176.529 177.300 0.041 0.000 1.193 237 P CA 0.350 63.466 63.100 0.027 0.000 0.763 237 P CB 0.316 32.032 31.700 0.027 0.000 0.810 238 E N 2.736 122.961 120.200 0.042 0.000 2.415 238 E HA -0.036 4.260 4.350 -0.091 0.000 0.260 238 E C -0.480 176.168 176.600 0.080 0.000 1.016 238 E CA 0.165 56.597 56.400 0.054 0.000 0.924 238 E CB 0.202 29.927 29.700 0.042 0.000 0.961 238 E HN 0.320 nan 8.360 nan 0.000 0.459 239 E N 5.037 125.305 120.200 0.113 0.000 2.279 239 E HA 0.208 4.504 4.350 -0.091 0.000 0.252 239 E C -0.798 175.912 176.600 0.183 0.000 0.894 239 E CA -0.549 55.958 56.400 0.178 0.000 0.785 239 E CB 0.767 30.604 29.700 0.229 0.000 1.237 239 E HN 0.559 nan 8.360 nan 0.000 0.418 240 L N 3.752 125.052 121.223 0.128 0.000 2.514 240 L HA 0.108 4.393 4.340 -0.091 0.000 0.280 240 L C 0.768 177.556 176.870 -0.136 0.000 1.223 240 L CA 0.508 55.374 54.840 0.042 0.000 0.864 240 L CB 0.301 42.410 42.059 0.084 0.000 1.118 240 L HN 0.568 nan 8.230 nan 0.000 0.494 241 M N 5.820 125.201 119.600 -0.365 0.000 2.383 241 M HA 0.371 4.796 4.480 -0.091 0.000 0.337 241 M C -0.783 175.372 176.300 -0.242 0.000 1.422 241 M CA -0.334 54.392 55.300 -0.957 0.000 1.333 241 M CB -0.020 32.254 32.600 -0.544 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 0.932 120.720 119.914 -0.209 0.000 3.147 242 V HA 0.554 4.619 4.120 -0.091 0.000 0.306 242 V C -0.413 175.699 176.094 0.031 0.000 1.209 242 V CA -0.977 61.338 62.300 0.025 0.000 1.023 242 V CB 1.926 33.886 31.823 0.228 0.000 1.059 242 V HN 0.743 nan 8.190 nan 0.000 0.435 243 D N 2.065 122.508 120.400 0.073 0.000 2.708 243 D HA -0.158 4.427 4.640 -0.091 0.000 0.236 243 D C 0.356 176.445 176.300 -0.352 0.000 1.146 243 D CA 1.438 55.481 54.000 0.073 0.000 0.662 243 D CB -0.933 39.901 40.800 0.057 0.000 1.059 243 D HN 1.059 nan 8.370 nan 0.000 0.428 244 N N 0.367 118.821 118.700 -0.409 0.000 2.843 244 N HA 0.042 4.727 4.740 -0.091 0.000 0.284 244 N C 0.017 175.169 175.510 -0.596 0.000 1.274 244 N CA -0.473 51.958 53.050 -1.032 0.000 1.045 244 N CB -0.517 37.626 38.487 -0.574 0.000 1.370 244 N HN 0.466 nan 8.380 nan 0.000 0.525 245 W N -0.649 120.483 121.300 -0.280 0.000 2.781 245 W HA 0.558 5.163 4.660 -0.092 0.000 0.345 245 W C -0.568 176.076 176.519 0.207 0.000 1.085 245 W CA -1.122 56.269 57.345 0.077 0.000 1.198 245 W CB 0.781 30.287 29.460 0.077 0.000 1.423 245 W HN -0.143 nan 8.180 nan 0.000 0.532 246 R N 3.680 124.450 120.500 0.449 0.000 2.407 246 R HA 0.416 4.701 4.340 -0.091 0.000 0.303 246 R C -2.176 174.299 176.300 0.291 0.000 0.981 246 R CA -1.629 54.612 56.100 0.234 0.000 0.905 246 R CB 1.632 32.067 30.300 0.224 0.000 1.099 246 R HN 0.166 nan 8.270 nan 0.000 0.459 247 P HA 0.048 nan 4.420 nan 0.000 0.272 247 P C -0.858 176.487 177.300 0.075 0.000 1.223 247 P CA -0.228 63.008 63.100 0.226 0.000 0.784 247 P CB 0.805 32.573 31.700 0.112 0.000 0.923 248 A N 2.909 125.755 122.820 0.043 0.000 2.531 248 A HA 0.099 4.364 4.320 -0.091 0.000 0.236 248 A C 0.492 178.055 177.584 -0.036 0.000 1.062 248 A CA 0.258 52.272 52.037 -0.038 0.000 0.760 248 A CB -0.347 18.621 19.000 -0.052 0.000 0.995 248 A HN 0.473 nan 8.150 nan 0.000 0.501 249 Q N 0.732 120.502 119.800 -0.050 0.000 2.297 249 Q HA 0.494 4.779 4.340 -0.091 0.000 0.268 249 Q C -2.551 173.426 176.000 -0.039 0.000 1.045 249 Q CA -2.102 53.682 55.803 -0.031 0.000 0.861 249 Q CB 0.379 29.115 28.738 -0.004 0.000 1.344 249 Q HN 0.478 nan 8.270 nan 0.000 0.452 250 P HA -0.004 nan 4.420 nan 0.000 0.268 250 P C 0.474 177.759 177.300 -0.025 0.000 1.204 250 P CA -0.156 62.926 63.100 -0.030 0.000 0.768 250 P CB 0.530 32.218 31.700 -0.020 0.000 0.842 251 L N 3.765 124.962 121.223 -0.043 0.000 2.156 251 L HA -0.065 4.220 4.340 -0.091 0.000 0.208 251 L C 1.003 177.873 176.870 -0.001 0.000 1.095 251 L CA 1.506 56.319 54.840 -0.044 0.000 0.770 251 L CB -0.847 41.163 42.059 -0.082 0.000 0.914 251 L HN 0.424 nan 8.230 nan 0.000 0.439 252 K N -0.954 119.445 120.400 -0.002 0.000 1.939 252 K HA -0.374 3.891 4.320 -0.091 0.000 0.165 252 K C 0.475 177.086 176.600 0.019 0.000 1.508 252 K CA 1.626 57.920 56.287 0.011 0.000 0.525 252 K CB -1.387 31.126 32.500 0.023 0.000 0.615 252 K HN 0.383 nan 8.250 nan 0.000 0.888 253 N N 2.360 121.078 118.700 0.030 0.000 3.210 253 N HA 0.039 4.724 4.740 -0.091 0.000 0.314 253 N C -1.101 174.439 175.510 0.051 0.000 1.291 253 N CA 0.247 53.318 53.050 0.035 0.000 1.202 253 N CB -0.008 38.499 38.487 0.034 0.000 1.475 253 N HN 0.233 nan 8.380 nan 0.000 0.554 254 R N 0.331 120.861 120.500 0.049 0.000 2.651 254 R HA 0.296 4.582 4.340 -0.091 0.000 0.278 254 R C -1.225 175.107 176.300 0.054 0.000 1.010 254 R CA -0.817 55.329 56.100 0.076 0.000 0.896 254 R CB 1.944 32.316 30.300 0.121 0.000 1.211 254 R HN 0.324 nan 8.270 nan 0.000 0.456 255 Q N 2.750 122.595 119.800 0.075 0.000 2.342 255 Q HA 0.485 4.771 4.340 -0.091 0.000 0.267 255 Q C -1.025 175.034 176.000 0.099 0.000 1.038 255 Q CA -0.725 55.113 55.803 0.058 0.000 0.832 255 Q CB 1.794 30.561 28.738 0.049 0.000 1.323 255 Q HN 0.547 nan 8.270 nan 0.000 0.448 256 I N 3.253 123.865 120.570 0.069 0.000 2.353 256 I HA 0.337 4.453 4.170 -0.091 0.000 0.293 256 I C -0.339 175.858 176.117 0.133 0.000 0.992 256 I CA -0.474 60.900 61.300 0.123 0.000 1.268 256 I CB 1.399 39.402 38.000 0.005 0.000 1.387 256 I HN 0.416 nan 8.210 nan 0.000 0.478 257 K N 4.622 125.135 120.400 0.187 0.000 2.203 257 K HA 0.814 5.079 4.320 -0.091 0.000 0.251 257 K C -0.800 175.895 176.600 0.158 0.000 0.944 257 K CA -0.638 55.721 56.287 0.120 0.000 0.829 257 K CB 2.322 34.867 32.500 0.075 0.000 1.125 257 K HN 0.672 nan 8.250 nan 0.000 0.430 258 A N 0.458 123.287 122.820 0.014 0.000 2.356 258 A HA 0.366 4.632 4.320 -0.091 0.000 0.323 258 A C 0.358 177.780 177.584 -0.270 0.000 1.119 258 A CA -0.653 51.283 52.037 -0.168 0.000 0.790 258 A CB 1.207 19.934 19.000 -0.455 0.000 1.273 258 A HN 0.741 nan 8.150 nan 0.000 0.452 259 S N 0.031 115.496 115.700 -0.392 0.000 2.577 259 S HA 0.441 4.857 4.470 -0.091 0.000 0.219 259 S C -0.060 174.621 174.600 0.133 0.000 0.962 259 S CA -0.029 57.993 58.200 -0.296 0.000 0.921 259 S CB -0.871 61.801 63.200 -0.879 0.000 0.789 259 S HN 1.220 nan 8.310 nan 0.000 0.497 260 F N 0.084 120.049 119.950 0.024 0.000 2.626 260 F HA 0.876 5.348 4.527 -0.091 0.000 0.311 260 F C -0.840 174.823 175.800 -0.228 0.000 1.088 260 F CA -1.421 56.512 58.000 -0.112 0.000 0.949 260 F CB 1.080 39.956 39.000 -0.207 0.000 1.322 260 F HN 0.050 nan 8.300 nan 0.000 0.461 261 K N 0.000 120.147 120.400 -0.422 0.000 2.780 261 K HA 0.000 4.265 4.320 -0.091 0.000 0.191 261 K CA 0.000 56.013 56.287 -0.456 0.000 0.838 261 K CB 0.000 31.993 32.500 -0.846 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543