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 2eu2_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.372 175.328 0.074 0.000 0.993 4 H CA 0.000 56.078 56.048 0.051 0.000 1.023 4 H CB 0.000 29.785 29.762 0.038 0.000 1.292 5 W N 1.658 123.082 121.300 0.207 0.000 2.215 5 W HA 0.652 5.302 4.660 -0.017 0.000 0.342 5 W C -0.321 176.236 176.519 0.063 0.000 1.237 5 W CA 0.065 57.451 57.345 0.068 0.000 1.283 5 W CB 0.123 29.467 29.460 -0.194 0.000 1.131 5 W HN 0.772 nan 8.180 nan 0.000 0.606 6 G N 0.767 109.755 108.800 0.314 0.000 2.604 6 G HA2 0.340 4.267 3.960 -0.055 0.000 0.242 6 G HA3 0.340 4.267 3.960 -0.055 0.000 0.242 6 G C -1.693 173.212 174.900 0.009 0.000 1.208 6 G CA -0.653 44.424 45.100 -0.037 0.000 0.912 6 G HN 0.478 nan 8.290 nan 0.000 0.502 7 Y N 0.742 121.064 120.300 0.038 0.000 2.588 7 Y HA 0.440 4.949 4.550 -0.068 0.000 0.247 7 Y C 1.625 177.478 175.900 -0.077 0.000 1.157 7 Y CA -0.059 58.049 58.100 0.014 0.000 1.215 7 Y CB 1.166 39.623 38.460 -0.005 0.000 1.245 7 Y HN 0.651 nan 8.280 nan 0.000 0.534 8 G N 0.321 109.133 108.800 0.021 0.000 2.588 8 G HA2 0.072 3.999 3.960 -0.055 0.000 0.281 8 G HA3 0.072 3.999 3.960 -0.055 0.000 0.281 8 G C 0.886 175.773 174.900 -0.023 0.000 1.236 8 G CA -0.400 44.702 45.100 0.002 0.000 0.969 8 G HN 0.165 nan 8.290 nan 0.000 0.504 9 K N -1.116 119.240 120.400 -0.073 0.000 2.147 9 K HA -0.111 4.176 4.320 -0.055 0.000 0.205 9 K C 1.429 177.889 176.600 -0.233 0.000 1.049 9 K CA 1.145 57.318 56.287 -0.190 0.000 0.936 9 K CB -0.118 32.178 32.500 -0.341 0.000 0.722 9 K HN 0.609 nan 8.250 nan 0.000 0.446 10 H N -0.631 118.418 119.070 -0.035 0.000 2.622 10 H HA 0.060 4.581 4.556 -0.058 0.000 0.269 10 H C 0.484 175.510 175.328 -0.505 0.000 0.977 10 H CA 0.638 56.553 56.048 -0.222 0.000 1.179 10 H CB 0.556 30.234 29.762 -0.139 0.000 1.458 10 H HN 0.427 nan 8.280 nan 0.000 0.531 11 N N -0.174 118.452 118.700 -0.123 0.000 2.232 11 N HA 0.069 4.775 4.740 -0.055 0.000 0.240 11 N C 0.738 176.377 175.510 0.216 0.000 1.307 11 N CA -0.017 53.021 53.050 -0.020 0.000 0.859 11 N CB 0.011 38.523 38.487 0.041 0.000 1.260 11 N HN 0.030 nan 8.380 nan 0.000 0.501 12 G N 1.121 109.998 108.800 0.128 0.000 2.535 12 G HA2 0.352 4.279 3.960 -0.055 0.000 0.282 12 G HA3 0.352 4.279 3.960 -0.055 0.000 0.282 12 G C -1.533 172.990 174.900 -0.629 0.000 1.350 12 G CA -1.281 43.769 45.100 -0.083 0.000 1.039 12 G HN -0.100 nan 8.290 nan 0.000 0.509 13 P HA -0.130 nan 4.420 nan 0.000 0.217 13 P C 1.431 178.271 177.300 -0.765 0.000 1.148 13 P CA 1.130 63.245 63.100 -1.642 0.000 0.834 13 P CB 0.251 31.327 31.700 -1.040 0.000 0.783 14 E N -2.136 117.808 120.200 -0.427 0.000 2.482 14 E HA -0.102 4.215 4.350 -0.055 0.000 0.196 14 E C 1.476 177.965 176.600 -0.186 0.000 1.047 14 E CA 0.770 57.009 56.400 -0.270 0.000 0.869 14 E CB -0.626 28.907 29.700 -0.277 0.000 0.836 14 E HN 0.554 nan 8.360 nan 0.000 0.520 15 H N -1.993 117.049 119.070 -0.046 0.000 2.654 15 H HA 0.030 4.554 4.556 -0.054 0.000 0.264 15 H C 1.166 176.593 175.328 0.165 0.000 0.954 15 H CA -0.020 56.071 56.048 0.071 0.000 1.199 15 H CB 0.219 30.026 29.762 0.075 0.000 1.446 15 H HN 0.195 nan 8.280 nan 0.000 0.516 16 W N 1.939 123.334 121.300 0.158 0.000 2.350 16 W HA -0.141 4.487 4.660 -0.054 0.000 0.289 16 W C 2.410 179.008 176.519 0.131 0.000 1.215 16 W CA 1.388 58.815 57.345 0.136 0.000 1.236 16 W CB -1.194 28.285 29.460 0.033 0.000 1.130 16 W HN 0.568 nan 8.180 nan 0.000 0.541 17 H N -0.756 118.473 119.070 0.264 0.000 2.489 17 H HA -0.024 4.499 4.556 -0.055 0.000 0.293 17 H C 1.790 177.172 175.328 0.090 0.000 1.066 17 H CA 1.826 57.969 56.048 0.158 0.000 1.305 17 H CB -0.560 29.250 29.762 0.080 0.000 1.386 17 H HN 0.026 nan 8.280 nan 0.000 0.551 18 K N 0.003 120.058 120.400 -0.575 0.000 2.097 18 K HA -0.097 4.189 4.320 -0.055 0.000 0.205 18 K C 1.118 177.572 176.600 -0.243 0.000 1.050 18 K CA 1.416 57.463 56.287 -0.400 0.000 0.938 18 K CB 0.168 32.461 32.500 -0.345 0.000 0.718 18 K HN 0.348 nan 8.250 nan 0.000 0.442 19 D N -0.782 119.456 120.400 -0.270 0.000 2.301 19 D HA 0.033 4.639 4.640 -0.055 0.000 0.206 19 D C -0.333 175.461 176.300 -0.843 0.000 0.979 19 D CA 0.711 54.366 54.000 -0.575 0.000 0.874 19 D CB 0.415 40.737 40.800 -0.797 0.000 0.968 19 D HN 0.018 nan 8.370 nan 0.000 0.510 20 F N 0.479 120.409 119.950 -0.033 0.000 2.660 20 F HA 0.286 4.779 4.527 -0.056 0.000 0.352 20 F C -1.701 174.118 175.800 0.030 0.000 1.257 20 F CA -1.942 56.043 58.000 -0.025 0.000 1.200 20 F CB 1.787 40.738 39.000 -0.082 0.000 1.473 20 F HN -0.213 nan 8.300 nan 0.000 0.561 21 P HA -0.176 nan 4.420 nan 0.000 0.221 21 P C 1.946 179.325 177.300 0.131 0.000 1.145 21 P CA 1.219 64.392 63.100 0.122 0.000 0.795 21 P CB 0.605 32.345 31.700 0.066 0.000 0.775 22 I N -0.618 120.029 120.570 0.128 0.000 2.850 22 I HA -0.206 3.931 4.170 -0.055 0.000 0.266 22 I C 1.954 178.140 176.117 0.115 0.000 1.257 22 I CA 0.607 61.970 61.300 0.105 0.000 1.465 22 I CB -0.217 37.836 38.000 0.089 0.000 1.091 22 I HN -0.117 nan 8.210 nan 0.000 0.467 23 A N 0.527 123.443 122.820 0.161 0.000 2.032 23 A HA -0.225 4.062 4.320 -0.055 0.000 0.221 23 A C 1.970 179.620 177.584 0.108 0.000 1.165 23 A CA 1.495 53.633 52.037 0.168 0.000 0.645 23 A CB -0.344 18.814 19.000 0.262 0.000 0.807 23 A HN 0.475 nan 8.150 nan 0.000 0.453 24 K N -0.029 120.423 120.400 0.087 0.000 2.570 24 K HA 0.244 4.531 4.320 -0.055 0.000 0.210 24 K C 0.883 177.505 176.600 0.037 0.000 1.048 24 K CA 0.059 56.367 56.287 0.034 0.000 1.167 24 K CB 0.443 32.942 32.500 -0.001 0.000 0.892 24 K HN 0.404 nan 8.250 nan 0.000 0.480 25 G N 0.773 109.605 108.800 0.054 0.000 2.553 25 G HA2 -0.016 3.911 3.960 -0.055 0.000 0.278 25 G HA3 -0.016 3.911 3.960 -0.055 0.000 0.278 25 G C 0.499 175.428 174.900 0.048 0.000 1.349 25 G CA -0.358 44.773 45.100 0.052 0.000 1.037 25 G HN 0.104 nan 8.290 nan 0.000 0.508 26 E N -0.636 119.595 120.200 0.051 0.000 2.474 26 E HA 0.001 4.318 4.350 -0.055 0.000 0.194 26 E C 1.119 177.763 176.600 0.074 0.000 1.041 26 E CA 0.267 56.699 56.400 0.052 0.000 0.874 26 E CB 0.352 30.079 29.700 0.046 0.000 0.914 26 E HN 0.639 nan 8.360 nan 0.000 0.498 27 R N 0.407 120.963 120.500 0.092 0.000 2.647 27 R HA 0.269 4.575 4.340 -0.055 0.000 0.295 27 R C -0.117 176.281 176.300 0.163 0.000 1.267 27 R CA -0.411 55.772 56.100 0.137 0.000 1.386 27 R CB 0.322 30.705 30.300 0.139 0.000 1.309 27 R HN -0.232 nan 8.270 nan 0.000 0.692 28 Q N 0.855 120.736 119.800 0.135 0.000 2.260 28 Q HA 0.423 4.730 4.340 -0.055 0.000 0.242 28 Q C -0.421 175.670 176.000 0.153 0.000 0.932 28 Q CA -0.177 55.706 55.803 0.134 0.000 0.891 28 Q CB 2.105 30.897 28.738 0.089 0.000 1.222 28 Q HN 0.341 nan 8.270 nan 0.000 0.453 29 S N 1.850 117.635 115.700 0.141 0.000 2.599 29 S HA 0.652 5.088 4.470 -0.055 0.000 0.294 29 S C -2.345 172.224 174.600 -0.052 0.000 1.094 29 S CA -1.116 57.108 58.200 0.040 0.000 0.931 29 S CB 2.080 65.313 63.200 0.055 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.480 nan 4.420 nan 0.000 0.289 30 P C -0.933 176.177 177.300 -0.317 0.000 1.299 30 P CA -0.413 62.331 63.100 -0.593 0.000 0.766 30 P CB 0.491 31.660 31.700 -0.885 0.000 1.226 31 V N -4.494 115.225 119.914 -0.326 0.000 3.130 31 V HA 0.539 4.626 4.120 -0.055 0.000 0.310 31 V C -0.739 175.276 176.094 -0.132 0.000 1.158 31 V CA -1.118 61.051 62.300 -0.218 0.000 1.029 31 V CB 1.426 33.030 31.823 -0.364 0.000 1.057 31 V HN 0.411 nan 8.190 nan 0.000 0.436 32 D N 1.081 121.407 120.400 -0.124 0.000 2.351 32 D HA 0.396 5.003 4.640 -0.055 0.000 0.251 32 D C -0.294 175.906 176.300 -0.166 0.000 1.137 32 D CA -0.008 53.928 54.000 -0.106 0.000 0.879 32 D CB 0.773 41.518 40.800 -0.092 0.000 1.181 32 D HN 0.633 nan 8.370 nan 0.000 0.448 33 I N 3.675 124.126 120.570 -0.199 0.000 2.287 33 I HA 0.112 4.248 4.170 -0.055 0.000 0.290 33 I C 0.250 176.172 176.117 -0.324 0.000 1.069 33 I CA -0.474 60.612 61.300 -0.356 0.000 1.237 33 I CB 0.841 38.473 38.000 -0.614 0.000 1.418 33 I HN 0.350 nan 8.210 nan 0.000 0.481 34 D N 5.629 125.892 120.400 -0.227 0.000 2.352 34 D HA 0.016 4.622 4.640 -0.055 0.000 0.245 34 D C 1.404 177.618 176.300 -0.144 0.000 1.224 34 D CA -0.037 53.882 54.000 -0.135 0.000 0.879 34 D CB 1.330 42.093 40.800 -0.063 0.000 1.057 34 D HN 0.656 nan 8.370 nan 0.000 0.491 35 T N 1.090 115.545 114.554 -0.164 0.000 2.915 35 T HA -0.154 4.163 4.350 -0.055 0.000 0.269 35 T C 1.479 176.104 174.700 -0.125 0.000 1.071 35 T CA 1.109 63.134 62.100 -0.125 0.000 1.132 35 T CB -0.291 68.528 68.868 -0.082 0.000 0.878 35 T HN 0.486 nan 8.240 nan 0.000 0.479 36 H N 0.495 119.587 119.070 0.037 0.000 2.436 36 H HA 0.137 4.660 4.556 -0.055 0.000 0.294 36 H C 2.337 177.680 175.328 0.026 0.000 1.048 36 H CA 1.568 57.639 56.048 0.038 0.000 1.353 36 H CB 0.086 29.861 29.762 0.021 0.000 1.414 36 H HN 0.347 nan 8.280 nan 0.000 0.536 37 T N -0.002 114.611 114.554 0.098 0.000 3.035 37 T HA 0.193 4.510 4.350 -0.055 0.000 0.259 37 T C 1.084 175.806 174.700 0.036 0.000 1.078 37 T CA 0.432 62.564 62.100 0.053 0.000 1.132 37 T CB -0.117 68.764 68.868 0.023 0.000 0.900 37 T HN 0.352 nan 8.240 nan 0.000 0.480 38 A N 2.047 124.885 122.820 0.031 0.000 2.498 38 A HA 0.397 4.683 4.320 -0.055 0.000 0.239 38 A C 0.340 177.963 177.584 0.066 0.000 1.068 38 A CA 0.076 52.151 52.037 0.063 0.000 0.766 38 A CB 0.148 19.223 19.000 0.126 0.000 1.003 38 A HN 0.306 nan 8.150 nan 0.000 0.497 39 K N 1.788 122.220 120.400 0.053 0.000 2.316 39 K HA 0.352 4.639 4.320 -0.055 0.000 0.251 39 K C -1.234 175.369 176.600 0.004 0.000 0.934 39 K CA -0.684 55.623 56.287 0.033 0.000 0.802 39 K CB 1.199 33.717 32.500 0.030 0.000 1.171 39 K HN 0.679 nan 8.250 nan 0.000 0.426 40 Y N 2.754 122.977 120.300 -0.129 0.000 2.620 40 Y HA 0.010 4.526 4.550 -0.056 0.000 0.330 40 Y C -0.500 175.338 175.900 -0.102 0.000 1.186 40 Y CA 0.393 58.386 58.100 -0.178 0.000 1.467 40 Y CB 0.520 38.874 38.460 -0.178 0.000 1.262 40 Y HN 0.517 nan 8.280 nan 0.000 0.550 41 D N 8.933 128.866 120.400 -0.777 0.000 2.441 41 D HA 0.269 4.876 4.640 -0.055 0.000 0.231 41 D C -1.986 173.805 176.300 -0.847 0.000 1.073 41 D CA -2.428 51.200 54.000 -0.621 0.000 0.850 41 D CB 1.615 42.247 40.800 -0.280 0.000 1.062 41 D HN 0.403 nan 8.370 nan 0.000 0.524 42 P HA -0.099 nan 4.420 nan 0.000 0.230 42 P C 1.055 178.242 177.300 -0.188 0.000 1.158 42 P CA 0.502 63.364 63.100 -0.397 0.000 0.769 42 P CB 0.238 31.846 31.700 -0.154 0.000 0.807 43 S N -0.769 114.834 115.700 -0.163 0.000 2.489 43 S HA -0.006 4.431 4.470 -0.055 0.000 0.228 43 S C 1.032 175.597 174.600 -0.058 0.000 0.995 43 S CA -0.116 58.035 58.200 -0.082 0.000 0.934 43 S CB -1.234 61.930 63.200 -0.060 0.000 0.771 43 S HN 0.048 nan 8.310 nan 0.000 0.522 44 L N 2.159 123.336 121.223 -0.077 0.000 2.490 44 L HA 0.195 4.502 4.340 -0.055 0.000 0.274 44 L C 0.322 177.200 176.870 0.013 0.000 1.201 44 L CA -0.041 54.794 54.840 -0.008 0.000 0.869 44 L CB 0.307 42.367 42.059 0.001 0.000 1.123 44 L HN 0.172 nan 8.230 nan 0.000 0.484 45 K N 3.910 124.331 120.400 0.036 0.000 2.087 45 K HA 0.273 4.560 4.320 -0.055 0.000 0.255 45 K C -1.607 175.026 176.600 0.055 0.000 0.988 45 K CA -1.414 54.891 56.287 0.029 0.000 0.915 45 K CB 0.495 33.001 32.500 0.009 0.000 1.043 45 K HN 0.210 nan 8.250 nan 0.000 0.457 46 P HA -0.153 nan 4.420 nan 0.000 0.217 46 P C -0.625 176.720 177.300 0.076 0.000 1.148 46 P CA 1.040 64.172 63.100 0.054 0.000 0.828 46 P CB 0.210 31.922 31.700 0.019 0.000 0.783 47 L N -2.372 118.870 121.223 0.032 0.000 0.674 47 L HA -0.115 4.192 4.340 -0.055 0.000 0.368 47 L C -0.684 176.131 176.870 -0.092 0.000 1.003 47 L CA -0.239 54.568 54.840 -0.055 0.000 1.214 47 L CB -0.979 41.026 42.059 -0.091 0.000 0.502 47 L HN -0.023 nan 8.230 nan 0.000 0.301 48 S N 3.697 119.313 115.700 -0.141 0.000 2.733 48 S HA 0.691 5.128 4.470 -0.055 0.000 0.307 48 S C -0.696 173.774 174.600 -0.216 0.000 1.127 48 S CA -0.510 57.603 58.200 -0.144 0.000 1.097 48 S CB 1.225 64.362 63.200 -0.105 0.000 1.003 48 S HN 0.367 nan 8.310 nan 0.000 0.477 49 V N 4.956 124.708 119.914 -0.270 0.000 2.333 49 V HA 0.473 4.560 4.120 -0.055 0.000 0.274 49 V C -0.007 175.854 176.094 -0.387 0.000 1.028 49 V CA -0.471 61.554 62.300 -0.459 0.000 0.851 49 V CB 1.235 32.708 31.823 -0.583 0.000 1.000 49 V HN 0.860 nan 8.190 nan 0.000 0.456 50 S N 4.975 120.507 115.700 -0.279 0.000 2.406 50 S HA 0.453 4.890 4.470 -0.055 0.000 0.224 50 S C -0.281 174.389 174.600 0.117 0.000 1.426 50 S CA -0.357 57.795 58.200 -0.081 0.000 1.179 50 S CB 0.186 63.364 63.200 -0.037 0.000 1.042 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 1.663 121.947 120.300 -0.027 0.000 2.531 51 Y HA 0.114 4.632 4.550 -0.053 0.000 0.249 51 Y C 1.769 177.666 175.900 -0.005 0.000 1.168 51 Y CA -1.377 56.709 58.100 -0.023 0.000 1.226 51 Y CB -0.184 38.257 38.460 -0.032 0.000 1.177 51 Y HN 0.551 nan 8.280 nan 0.000 0.527 52 D N -0.532 119.947 120.400 0.132 0.000 2.182 52 D HA -0.184 4.422 4.640 -0.055 0.000 0.201 52 D C 0.824 177.167 176.300 0.071 0.000 0.986 52 D CA 1.154 55.201 54.000 0.077 0.000 0.847 52 D CB -0.013 40.813 40.800 0.043 0.000 0.942 52 D HN 0.251 nan 8.370 nan 0.000 0.467 53 Q N 0.324 120.171 119.800 0.078 0.000 2.201 53 Q HA 0.391 4.697 4.340 -0.055 0.000 0.217 53 Q C 0.083 176.137 176.000 0.090 0.000 0.860 53 Q CA -0.265 55.579 55.803 0.069 0.000 0.984 53 Q CB 0.846 29.617 28.738 0.055 0.000 1.095 53 Q HN 0.321 nan 8.270 nan 0.000 0.477 54 A N 1.017 123.901 122.820 0.106 0.000 2.511 54 A HA 0.245 4.532 4.320 -0.055 0.000 0.242 54 A C 0.111 177.834 177.584 0.232 0.000 1.069 54 A CA 0.500 52.628 52.037 0.153 0.000 0.763 54 A CB 0.267 19.328 19.000 0.102 0.000 1.001 54 A HN 0.094 nan 8.150 nan 0.000 0.498 55 T N 2.662 117.403 114.554 0.311 0.000 2.977 55 T HA 0.422 4.739 4.350 -0.055 0.000 0.346 55 T C 0.320 175.100 174.700 0.134 0.000 1.140 55 T CA -0.032 62.187 62.100 0.197 0.000 1.040 55 T CB 0.294 69.233 68.868 0.118 0.000 1.046 55 T HN 0.935 nan 8.240 nan 0.000 0.494 56 S N 3.097 118.756 115.700 -0.069 0.000 2.585 56 S HA 0.497 4.934 4.470 -0.055 0.000 0.273 56 S C 0.829 175.276 174.600 -0.255 0.000 1.339 56 S CA -0.733 57.132 58.200 -0.558 0.000 1.028 56 S CB 0.883 63.792 63.200 -0.486 0.000 0.906 56 S HN 0.590 nan 8.310 nan 0.000 0.528 57 L N 0.090 121.157 121.223 -0.259 0.000 2.713 57 L HA 0.489 4.796 4.340 -0.055 0.000 0.223 57 L C 1.044 177.879 176.870 -0.059 0.000 1.040 57 L CA -0.033 54.740 54.840 -0.112 0.000 0.894 57 L CB 0.312 42.322 42.059 -0.082 0.000 1.361 57 L HN 0.755 nan 8.230 nan 0.000 0.490 58 R N -0.081 120.374 120.500 -0.075 0.000 2.690 58 R HA 0.514 4.821 4.340 -0.055 0.000 0.269 58 R C -2.141 174.098 176.300 -0.102 0.000 1.037 58 R CA -0.556 55.521 56.100 -0.038 0.000 0.877 58 R CB 2.675 32.942 30.300 -0.054 0.000 1.255 58 R HN -0.015 nan 8.270 nan 0.000 0.467 59 I N 3.528 124.015 120.570 -0.138 0.000 2.465 59 I HA 0.483 4.620 4.170 -0.055 0.000 0.291 59 I C -1.760 174.267 176.117 -0.150 0.000 1.014 59 I CA -1.092 60.056 61.300 -0.252 0.000 1.093 59 I CB 1.771 39.435 38.000 -0.560 0.000 1.267 59 I HN 0.573 nan 8.210 nan 0.000 0.431 60 L N 8.033 129.205 121.223 -0.085 0.000 2.410 60 L HA 0.521 4.828 4.340 -0.055 0.000 0.270 60 L C -1.169 175.716 176.870 0.024 0.000 0.983 60 L CA -0.304 54.511 54.840 -0.041 0.000 0.822 60 L CB 1.717 43.755 42.059 -0.035 0.000 1.285 60 L HN 0.582 nan 8.230 nan 0.000 0.409 61 N N 3.250 121.959 118.700 0.014 0.000 2.406 61 N HA 0.170 4.877 4.740 -0.055 0.000 0.251 61 N C 0.090 175.611 175.510 0.020 0.000 1.069 61 N CA 0.109 53.191 53.050 0.054 0.000 0.947 61 N CB 0.458 38.959 38.487 0.023 0.000 1.111 61 N HN 0.881 nan 8.380 nan 0.000 0.497 62 N N 2.374 121.092 118.700 0.030 0.000 2.270 62 N HA 0.118 4.825 4.740 -0.055 0.000 0.198 62 N C 0.866 176.288 175.510 -0.146 0.000 1.117 62 N CA 0.108 53.149 53.050 -0.015 0.000 0.845 62 N CB 0.337 38.852 38.487 0.047 0.000 0.980 62 N HN 0.570 nan 8.380 nan 0.000 0.486 63 G N 0.700 109.422 108.800 -0.130 0.000 2.195 63 G HA2 -0.307 3.620 3.960 -0.055 0.000 0.246 63 G HA3 -0.307 3.620 3.960 -0.055 0.000 0.246 63 G C 0.443 175.152 174.900 -0.318 0.000 0.984 63 G CA 0.647 45.579 45.100 -0.279 0.000 0.633 63 G HN 0.647 nan 8.290 nan 0.000 0.525 64 H N -0.521 118.636 119.070 0.144 0.000 2.573 64 H HA 0.693 5.249 4.556 -0.001 0.000 0.236 64 H C 1.240 176.694 175.328 0.211 0.000 0.907 64 H CA 0.905 57.104 56.048 0.251 0.000 1.058 64 H CB 0.765 30.620 29.762 0.155 0.000 1.417 64 H HN 0.931 nan 8.280 nan 0.000 0.425 65 A N 0.498 123.441 122.820 0.205 0.000 2.594 65 A HA 0.543 4.830 4.320 -0.055 0.000 0.307 65 A C -1.777 175.919 177.584 0.186 0.000 1.203 65 A CA -0.726 51.374 52.037 0.104 0.000 0.644 65 A CB 0.438 19.407 19.000 -0.051 0.000 1.349 65 A HN 0.191 nan 8.150 nan 0.000 0.510 66 F N -0.127 119.925 119.950 0.170 0.000 2.508 66 F HA 0.751 5.232 4.527 -0.077 0.000 0.325 66 F C -0.579 175.244 175.800 0.038 0.000 1.090 66 F CA -0.953 57.069 58.000 0.037 0.000 0.945 66 F CB 1.197 40.156 39.000 -0.067 0.000 1.156 66 F HN 0.477 nan 8.300 nan 0.000 0.463 67 N N 1.764 120.524 118.700 0.100 0.000 2.400 67 N HA 0.552 5.259 4.740 -0.055 0.000 0.288 67 N C -1.578 173.856 175.510 -0.127 0.000 1.024 67 N CA -1.006 52.035 53.050 -0.015 0.000 0.894 67 N CB 2.513 40.984 38.487 -0.027 0.000 1.173 67 N HN 0.439 nan 8.380 nan 0.000 0.487 68 V N 2.307 121.987 119.914 -0.389 0.000 2.364 68 V HA 0.166 4.253 4.120 -0.055 0.000 0.272 68 V C 0.016 175.878 176.094 -0.387 0.000 1.036 68 V CA -0.371 61.588 62.300 -0.569 0.000 0.880 68 V CB 0.737 31.898 31.823 -1.103 0.000 0.991 68 V HN 0.666 nan 8.190 nan 0.000 0.460 69 E N 4.036 124.061 120.200 -0.293 0.000 2.242 69 E HA 0.612 4.928 4.350 -0.055 0.000 0.275 69 E C -1.286 175.129 176.600 -0.309 0.000 1.002 69 E CA -0.345 55.963 56.400 -0.152 0.000 0.841 69 E CB 1.699 31.335 29.700 -0.106 0.000 1.109 69 E HN 0.500 nan 8.360 nan 0.000 0.394 70 F N 0.591 120.534 119.950 -0.012 0.000 2.556 70 F HA 0.172 4.666 4.527 -0.055 0.000 0.327 70 F C 0.239 176.063 175.800 0.040 0.000 1.059 70 F CA -1.091 56.923 58.000 0.023 0.000 0.953 70 F CB 1.294 40.303 39.000 0.015 0.000 1.227 70 F HN 0.311 nan 8.300 nan 0.000 0.478 71 D N 1.577 122.102 120.400 0.209 0.000 2.346 71 D HA 0.062 4.669 4.640 -0.055 0.000 0.260 71 D C -0.046 176.370 176.300 0.193 0.000 1.252 71 D CA -0.079 54.016 54.000 0.159 0.000 0.895 71 D CB 0.414 41.281 40.800 0.113 0.000 1.097 71 D HN 0.522 nan 8.370 nan 0.000 0.489 72 D N 1.025 121.554 120.400 0.215 0.000 2.559 72 D HA -0.042 4.565 4.640 -0.055 0.000 0.234 72 D C 0.843 177.309 176.300 0.276 0.000 1.226 72 D CA -0.210 53.947 54.000 0.263 0.000 0.830 72 D CB -0.364 40.705 40.800 0.449 0.000 1.028 72 D HN 0.202 nan 8.370 nan 0.000 0.492 73 S N -1.147 114.666 115.700 0.189 0.000 2.562 73 S HA 0.052 4.489 4.470 -0.055 0.000 0.221 73 S C 0.689 175.364 174.600 0.125 0.000 0.975 73 S CA -0.006 58.291 58.200 0.163 0.000 0.918 73 S CB -0.026 63.241 63.200 0.112 0.000 0.772 73 S HN 0.285 nan 8.310 nan 0.000 0.531 74 Q N -0.135 119.724 119.800 0.098 0.000 2.511 74 Q HA 0.314 4.620 4.340 -0.055 0.000 0.289 74 Q C -1.774 174.240 176.000 0.024 0.000 1.021 74 Q CA -0.929 54.908 55.803 0.056 0.000 0.785 74 Q CB 1.050 29.817 28.738 0.049 0.000 1.472 74 Q HN 0.012 nan 8.270 nan 0.000 0.411 75 D N 1.572 121.969 120.400 -0.005 0.000 2.736 75 D HA 0.018 4.625 4.640 -0.055 0.000 0.228 75 D C 0.354 176.657 176.300 0.005 0.000 1.077 75 D CA 0.615 54.599 54.000 -0.026 0.000 1.096 75 D CB 0.228 41.006 40.800 -0.038 0.000 1.138 75 D HN 0.282 nan 8.370 nan 0.000 0.461 76 K N 0.077 120.492 120.400 0.026 0.000 2.137 76 K HA 0.148 4.435 4.320 -0.055 0.000 0.202 76 K C 0.673 177.309 176.600 0.060 0.000 1.052 76 K CA 0.498 56.814 56.287 0.048 0.000 0.961 76 K CB 0.584 33.127 32.500 0.071 0.000 0.741 76 K HN 0.113 nan 8.250 nan 0.000 0.452 77 A N 1.467 124.319 122.820 0.054 0.000 2.446 77 A HA 0.474 4.760 4.320 -0.055 0.000 0.282 77 A C -0.787 176.885 177.584 0.146 0.000 1.102 77 A CA -0.739 51.360 52.037 0.104 0.000 0.737 77 A CB 0.966 19.904 19.000 -0.103 0.000 1.212 77 A HN -0.004 nan 8.150 nan 0.000 0.434 78 V N 0.267 120.301 119.914 0.201 0.000 3.007 78 V HA 0.913 4.999 4.120 -0.055 0.000 0.311 78 V C -1.209 174.920 176.094 0.058 0.000 1.120 78 V CA -1.004 61.369 62.300 0.121 0.000 0.980 78 V CB 1.745 33.576 31.823 0.013 0.000 1.033 78 V HN 1.028 nan 8.190 nan 0.000 0.429 79 L N 2.881 124.073 121.223 -0.052 0.000 2.341 79 L HA 0.827 5.134 4.340 -0.055 0.000 0.278 79 L C -0.263 176.508 176.870 -0.165 0.000 1.005 79 L CA 0.089 54.775 54.840 -0.258 0.000 0.818 79 L CB 1.363 43.021 42.059 -0.668 0.000 1.259 79 L HN 0.964 nan 8.230 nan 0.000 0.418 80 K N 2.949 123.250 120.400 -0.165 0.000 2.469 80 K HA 0.879 5.166 4.320 -0.055 0.000 0.268 80 K C -0.325 176.195 176.600 -0.134 0.000 1.027 80 K CA -0.660 55.565 56.287 -0.104 0.000 0.893 80 K CB 1.725 34.188 32.500 -0.062 0.000 1.460 80 K HN 0.884 nan 8.250 nan 0.000 0.449 81 G N -0.049 108.696 108.800 -0.092 0.000 2.642 81 G HA2 0.099 4.026 3.960 -0.055 0.000 0.231 81 G HA3 0.099 4.026 3.960 -0.055 0.000 0.231 81 G C 0.480 175.318 174.900 -0.103 0.000 1.338 81 G CA 0.024 45.078 45.100 -0.077 0.000 0.883 81 G HN 1.327 nan 8.290 nan 0.000 0.570 82 G N -0.783 107.991 108.800 -0.043 0.000 2.583 82 G HA2 -0.072 3.854 3.960 -0.055 0.000 0.292 82 G HA3 -0.072 3.854 3.960 -0.055 0.000 0.292 82 G C -0.336 174.569 174.900 0.008 0.000 1.203 82 G CA 1.699 46.803 45.100 0.007 0.000 0.987 82 G HN 1.578 nan 8.290 nan 0.000 0.554 83 P HA 0.231 nan 4.420 nan 0.000 0.249 83 P C 0.717 177.985 177.300 -0.054 0.000 1.229 83 P CA 0.417 63.507 63.100 -0.017 0.000 0.788 83 P CB 0.030 31.726 31.700 -0.007 0.000 1.072 84 L N 0.552 121.714 121.223 -0.102 0.000 2.350 84 L HA 0.340 4.647 4.340 -0.055 0.000 0.275 84 L C 0.288 177.170 176.870 0.019 0.000 1.099 84 L CA -0.469 54.321 54.840 -0.083 0.000 0.808 84 L CB 0.474 42.404 42.059 -0.214 0.000 1.149 84 L HN -0.261 nan 8.230 nan 0.000 0.442 85 D N 2.251 122.707 120.400 0.094 0.000 2.280 85 D HA 0.540 5.147 4.640 -0.055 0.000 0.236 85 D C 0.532 176.885 176.300 0.088 0.000 1.082 85 D CA 0.533 54.574 54.000 0.068 0.000 0.834 85 D CB 1.826 42.653 40.800 0.044 0.000 1.100 85 D HN 0.767 nan 8.370 nan 0.000 0.486 86 G N 2.364 111.182 108.800 0.029 0.000 2.568 86 G HA2 -0.168 3.758 3.960 -0.055 0.000 0.222 86 G HA3 -0.168 3.758 3.960 -0.055 0.000 0.222 86 G C -0.550 174.360 174.900 0.017 0.000 1.321 86 G CA -0.557 44.529 45.100 -0.023 0.000 0.893 86 G HN 0.518 nan 8.290 nan 0.000 0.569 87 T N 0.633 115.132 114.554 -0.092 0.000 2.824 87 T HA 0.631 4.948 4.350 -0.055 0.000 0.282 87 T C -1.389 173.201 174.700 -0.184 0.000 0.993 87 T CA -0.110 61.947 62.100 -0.073 0.000 0.967 87 T CB 1.401 70.197 68.868 -0.119 0.000 0.960 87 T HN 0.545 nan 8.240 nan 0.000 0.441 88 Y N 1.687 121.876 120.300 -0.185 0.000 2.331 88 Y HA 0.482 4.998 4.550 -0.057 0.000 0.334 88 Y C 0.709 176.499 175.900 -0.184 0.000 0.960 88 Y CA -1.104 56.879 58.100 -0.195 0.000 1.130 88 Y CB 1.293 39.672 38.460 -0.135 0.000 1.164 88 Y HN 0.316 nan 8.280 nan 0.000 0.458 89 R N 2.656 122.975 120.500 -0.301 0.000 2.297 89 R HA 0.338 4.645 4.340 -0.055 0.000 0.308 89 R C -0.847 175.388 176.300 -0.108 0.000 1.029 89 R CA -1.141 54.775 56.100 -0.306 0.000 0.929 89 R CB 1.224 31.091 30.300 -0.722 0.000 1.046 89 R HN 0.572 nan 8.270 nan 0.000 0.461 90 L N 4.499 125.720 121.223 -0.003 0.000 2.462 90 L HA 0.033 4.340 4.340 -0.055 0.000 0.272 90 L C 0.680 177.522 176.870 -0.048 0.000 1.166 90 L CA 0.901 55.608 54.840 -0.222 0.000 0.880 90 L CB 0.398 42.177 42.059 -0.467 0.000 1.142 90 L HN 0.775 nan 8.230 nan 0.000 0.473 91 I N 2.559 123.162 120.570 0.054 0.000 3.300 91 I HA 0.166 4.303 4.170 -0.055 0.000 0.279 91 I C -0.267 175.957 176.117 0.177 0.000 1.172 91 I CA 0.058 61.480 61.300 0.203 0.000 1.431 91 I CB 0.294 38.461 38.000 0.278 0.000 1.240 91 I HN 0.893 nan 8.210 nan 0.000 0.453 92 Q N 0.366 120.237 119.800 0.120 0.000 2.578 92 Q HA 0.378 4.685 4.340 -0.055 0.000 0.284 92 Q C -1.234 174.866 176.000 0.167 0.000 0.960 92 Q CA -0.821 55.083 55.803 0.167 0.000 0.809 92 Q CB 1.291 30.068 28.738 0.065 0.000 1.462 92 Q HN 0.168 nan 8.270 nan 0.000 0.392 93 F N -1.100 118.945 119.950 0.159 0.000 2.593 93 F HA 0.932 5.429 4.527 -0.048 0.000 0.320 93 F C -0.601 175.188 175.800 -0.019 0.000 1.060 93 F CA -0.622 57.369 58.000 -0.015 0.000 0.940 93 F CB 1.870 40.822 39.000 -0.080 0.000 1.268 93 F HN 0.867 nan 8.300 nan 0.000 0.475 94 H N -0.812 118.309 119.070 0.085 0.000 2.933 94 H HA 0.616 5.142 4.556 -0.050 0.000 0.310 94 H C -2.287 172.874 175.328 -0.279 0.000 1.351 94 H CA -1.173 54.792 56.048 -0.139 0.000 1.137 94 H CB 1.621 31.306 29.762 -0.129 0.000 1.853 94 H HN 0.654 nan 8.280 nan 0.000 0.539 95 F N -0.530 119.352 119.950 -0.113 0.000 2.611 95 F HA 0.474 4.963 4.527 -0.062 0.000 0.324 95 F C -0.376 175.448 175.800 0.040 0.000 1.061 95 F CA -0.668 57.370 58.000 0.064 0.000 0.954 95 F CB 1.799 40.950 39.000 0.251 0.000 1.301 95 F HN 0.514 nan 8.300 nan 0.000 0.482 96 H N -0.556 118.825 119.070 0.517 0.000 2.538 96 H HA 0.572 5.098 4.556 -0.049 0.000 0.353 96 H C -1.320 174.328 175.328 0.534 0.000 1.109 96 H CA -1.185 55.070 56.048 0.345 0.000 1.192 96 H CB 1.399 31.318 29.762 0.262 0.000 1.555 96 H HN 0.687 nan 8.280 nan 0.000 0.518 97 W N 0.892 122.425 121.300 0.389 0.000 3.018 97 W HA 0.789 5.406 4.660 -0.072 0.000 0.352 97 W C -0.676 176.036 176.519 0.322 0.000 1.230 97 W CA -1.468 56.065 57.345 0.313 0.000 1.162 97 W CB 0.610 30.270 29.460 0.334 0.000 1.483 97 W HN 0.792 nan 8.180 nan 0.000 0.584 98 G N -0.206 108.870 108.800 0.460 0.000 2.601 98 G HA2 0.425 4.352 3.960 -0.055 0.000 0.317 98 G HA3 0.425 4.352 3.960 -0.055 0.000 0.317 98 G C 0.275 175.392 174.900 0.362 0.000 1.246 98 G CA -0.411 44.907 45.100 0.363 0.000 1.012 98 G HN 0.943 nan 8.290 nan 0.000 0.494 99 S N -1.389 114.483 115.700 0.286 0.000 2.496 99 S HA 0.249 4.685 4.470 -0.055 0.000 0.224 99 S C 0.639 175.340 174.600 0.167 0.000 0.996 99 S CA 0.197 58.529 58.200 0.220 0.000 0.927 99 S CB -0.322 62.990 63.200 0.187 0.000 0.774 99 S HN 0.313 nan 8.310 nan 0.000 0.524 100 L N 0.550 121.864 121.223 0.152 0.000 2.376 100 L HA 0.520 4.827 4.340 -0.055 0.000 0.258 100 L C -0.088 176.829 176.870 0.079 0.000 1.013 100 L CA -0.859 54.040 54.840 0.099 0.000 0.822 100 L CB 1.421 43.529 42.059 0.081 0.000 1.388 100 L HN -0.228 nan 8.230 nan 0.000 0.413 101 D N 1.068 121.496 120.400 0.047 0.000 2.310 101 D HA -0.054 4.553 4.640 -0.055 0.000 0.212 101 D C 1.660 177.963 176.300 0.006 0.000 0.965 101 D CA 1.137 55.156 54.000 0.031 0.000 0.879 101 D CB 0.138 40.947 40.800 0.014 0.000 0.921 101 D HN 0.792 nan 8.370 nan 0.000 0.510 102 G N 0.012 108.807 108.800 -0.008 0.000 3.181 102 G HA2 0.038 3.964 3.960 -0.055 0.000 0.219 102 G HA3 0.038 3.964 3.960 -0.055 0.000 0.219 102 G C 0.342 175.190 174.900 -0.086 0.000 1.182 102 G CA -0.146 44.923 45.100 -0.052 0.000 0.791 102 G HN 0.312 nan 8.290 nan 0.000 0.537 103 Q N -3.095 116.659 119.800 -0.076 0.000 2.534 103 Q HA 0.611 4.918 4.340 -0.055 0.000 0.290 103 Q C 0.113 175.972 176.000 -0.236 0.000 0.991 103 Q CA -0.531 55.136 55.803 -0.226 0.000 0.783 103 Q CB 1.561 30.223 28.738 -0.126 0.000 1.470 103 Q HN 0.396 nan 8.270 nan 0.000 0.406 104 G N 0.581 108.981 108.800 -0.667 0.000 3.211 104 G HA2 -0.182 3.745 3.960 -0.055 0.000 0.202 104 G HA3 -0.182 3.745 3.960 -0.055 0.000 0.202 104 G C 0.096 174.831 174.900 -0.276 0.000 1.035 104 G CA 0.066 44.932 45.100 -0.389 0.000 0.846 104 G HN 1.138 nan 8.290 nan 0.000 0.464 105 S N 0.498 116.087 115.700 -0.184 0.000 2.593 105 S HA 0.591 5.028 4.470 -0.055 0.000 0.269 105 S C 0.870 175.464 174.600 -0.010 0.000 1.334 105 S CA 0.640 58.892 58.200 0.087 0.000 1.015 105 S CB 2.013 65.426 63.200 0.355 0.000 0.912 105 S HN 0.381 nan 8.310 nan 0.000 0.541 106 E N 0.772 121.062 120.200 0.149 0.000 2.057 106 E HA 0.029 4.346 4.350 -0.055 0.000 0.191 106 E C -0.081 176.499 176.600 -0.033 0.000 0.959 106 E CA 0.430 56.872 56.400 0.069 0.000 0.828 106 E CB -0.285 29.397 29.700 -0.029 0.000 0.800 106 E HN 0.783 nan 8.360 nan 0.000 0.460 107 H N 0.870 120.036 119.070 0.160 0.000 2.771 107 H HA 0.076 4.599 4.556 -0.056 0.000 0.364 107 H C 0.176 175.648 175.328 0.239 0.000 1.133 107 H CA 0.619 56.776 56.048 0.182 0.000 1.423 107 H CB 0.689 30.598 29.762 0.245 0.000 1.425 107 H HN 0.070 nan 8.280 nan 0.000 0.606 108 T N -1.143 113.524 114.554 0.189 0.000 2.924 108 T HA 0.629 4.946 4.350 -0.055 0.000 0.291 108 T C -0.793 173.885 174.700 -0.038 0.000 1.045 108 T CA -1.036 61.078 62.100 0.024 0.000 1.015 108 T CB 1.316 70.152 68.868 -0.053 0.000 1.103 108 T HN 0.279 nan 8.240 nan 0.000 0.496 109 V N 2.313 122.146 119.914 -0.134 0.000 2.380 109 V HA 0.348 4.435 4.120 -0.055 0.000 0.286 109 V C -0.606 175.402 176.094 -0.143 0.000 1.015 109 V CA -0.688 61.509 62.300 -0.172 0.000 0.834 109 V CB 0.764 32.513 31.823 -0.123 0.000 1.009 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.756 125.077 120.400 -0.132 0.000 2.708 110 D HA -0.180 4.426 4.640 -0.055 0.000 0.236 110 D C 1.068 177.320 176.300 -0.080 0.000 1.146 110 D CA 0.971 54.924 54.000 -0.077 0.000 0.662 110 D CB -0.450 40.328 40.800 -0.036 0.000 1.059 110 D HN 0.820 nan 8.370 nan 0.000 0.428 111 K N -2.724 117.621 120.400 -0.092 0.000 3.547 111 K HA -0.262 4.025 4.320 -0.055 0.000 0.309 111 K C 0.579 177.106 176.600 -0.122 0.000 1.324 111 K CA 1.299 57.533 56.287 -0.087 0.000 0.988 111 K CB -1.338 31.125 32.500 -0.062 0.000 1.261 111 K HN 0.587 nan 8.250 nan 0.000 0.444 112 K N 2.490 122.790 120.400 -0.167 0.000 2.379 112 K HA 0.100 4.387 4.320 -0.055 0.000 0.284 112 K C -0.409 176.010 176.600 -0.302 0.000 1.044 112 K CA 0.205 56.337 56.287 -0.259 0.000 0.974 112 K CB 0.469 32.758 32.500 -0.352 0.000 0.962 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.607 123.828 120.400 -0.298 0.000 2.183 113 K HA 0.170 4.457 4.320 -0.055 0.000 0.274 113 K C -0.825 175.578 176.600 -0.327 0.000 1.009 113 K CA -0.542 55.580 56.287 -0.276 0.000 0.888 113 K CB 0.832 33.157 32.500 -0.291 0.000 1.078 113 K HN 0.389 nan 8.250 nan 0.000 0.459 114 Y N 0.077 120.267 120.300 -0.183 0.000 2.392 114 Y HA 0.158 4.674 4.550 -0.056 0.000 0.323 114 Y C 1.473 177.352 175.900 -0.036 0.000 1.291 114 Y CA -0.145 57.901 58.100 -0.090 0.000 1.345 114 Y CB 0.986 39.433 38.460 -0.021 0.000 1.320 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.839 123.778 122.820 0.198 0.000 2.015 115 A HA 0.347 4.634 4.320 -0.055 0.000 0.219 115 A C 0.783 178.495 177.584 0.213 0.000 1.163 115 A CA 1.606 53.726 52.037 0.139 0.000 0.646 115 A CB -0.545 18.519 19.000 0.106 0.000 0.806 115 A HN 0.748 nan 8.150 nan 0.000 0.448 116 A N -1.752 121.243 122.820 0.291 0.000 2.564 116 A HA 0.663 4.950 4.320 -0.055 0.000 0.291 116 A C -1.044 176.787 177.584 0.413 0.000 1.102 116 A CA -0.205 52.069 52.037 0.394 0.000 0.660 116 A CB 0.719 19.980 19.000 0.434 0.000 1.283 116 A HN 0.226 nan 8.150 nan 0.000 0.430 117 E N 0.003 120.464 120.200 0.434 0.000 2.304 117 E HA 0.501 4.818 4.350 -0.055 0.000 0.277 117 E C -2.006 174.694 176.600 0.167 0.000 0.898 117 E CA -0.657 55.908 56.400 0.276 0.000 0.764 117 E CB 1.759 31.595 29.700 0.227 0.000 1.216 117 E HN 0.781 nan 8.360 nan 0.000 0.419 118 L N 4.638 125.882 121.223 0.036 0.000 2.292 118 L HA 0.409 4.716 4.340 -0.055 0.000 0.284 118 L C -1.426 175.355 176.870 -0.149 0.000 1.065 118 L CA -0.018 54.637 54.840 -0.308 0.000 0.806 118 L CB 0.866 42.736 42.059 -0.315 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.608 124.513 119.070 -0.274 0.000 2.638 119 H HA 0.444 4.966 4.556 -0.057 0.000 0.317 119 H C -1.006 174.199 175.328 -0.205 0.000 1.006 119 H CA -0.872 55.073 56.048 -0.172 0.000 1.222 119 H CB 1.288 30.944 29.762 -0.176 0.000 1.419 119 H HN 0.499 nan 8.280 nan 0.000 0.489 120 L N 4.659 125.916 121.223 0.056 0.000 2.255 120 L HA 0.244 4.551 4.340 -0.055 0.000 0.289 120 L C -0.387 176.449 176.870 -0.058 0.000 1.046 120 L CA -0.623 54.226 54.840 0.016 0.000 0.816 120 L CB 0.998 43.108 42.059 0.086 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.986 122.835 119.914 -0.108 0.000 2.407 121 V HA 0.372 4.459 4.120 -0.055 0.000 0.278 121 V C -0.494 175.532 176.094 -0.114 0.000 1.037 121 V CA -0.625 61.675 62.300 -0.000 0.000 0.900 121 V CB 0.921 32.845 31.823 0.168 0.000 0.983 121 V HN 0.641 nan 8.190 nan 0.000 0.459 122 H N 3.425 122.596 119.070 0.167 0.000 2.768 122 H HA 0.640 5.164 4.556 -0.053 0.000 0.371 122 H C -0.799 174.761 175.328 0.386 0.000 1.151 122 H CA -0.704 55.466 56.048 0.203 0.000 1.165 122 H CB 1.551 31.378 29.762 0.107 0.000 1.722 122 H HN 0.778 nan 8.280 nan 0.000 0.543 123 W N 1.223 122.754 121.300 0.384 0.000 2.761 123 W HA 0.447 5.074 4.660 -0.056 0.000 0.340 123 W C -0.710 175.825 176.519 0.027 0.000 1.072 123 W CA -0.915 56.587 57.345 0.263 0.000 1.215 123 W CB 0.943 30.555 29.460 0.253 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 2.828 121.505 118.700 -0.037 0.000 2.452 124 N HA 0.034 4.741 4.740 -0.055 0.000 0.266 124 N C 0.491 175.863 175.510 -0.229 0.000 1.175 124 N CA 0.449 53.111 53.050 -0.647 0.000 0.945 124 N CB 0.985 39.104 38.487 -0.613 0.000 1.063 124 N HN 0.530 nan 8.380 nan 0.000 0.472 128 Y N 1.362 121.708 120.300 0.077 0.000 2.457 128 Y HA 0.428 4.944 4.550 -0.056 0.000 0.263 128 Y C 1.815 177.772 175.900 0.094 0.000 1.164 128 Y CA 0.230 58.370 58.100 0.067 0.000 1.274 128 Y CB 0.996 39.477 38.460 0.034 0.000 1.097 128 Y HN 0.416 nan 8.280 nan 0.000 0.523 129 G N 0.705 109.694 108.800 0.316 0.000 2.458 129 G HA2 -0.348 3.579 3.960 -0.055 0.000 0.237 129 G HA3 -0.348 3.579 3.960 -0.055 0.000 0.237 129 G C -0.056 174.908 174.900 0.106 0.000 1.113 129 G CA 0.682 45.928 45.100 0.244 0.000 0.655 129 G HN 0.524 nan 8.290 nan 0.000 0.513 130 D N -2.058 118.224 120.400 -0.197 0.000 2.609 130 D HA 0.570 5.177 4.640 -0.055 0.000 0.239 130 D C 0.553 176.411 176.300 -0.735 0.000 1.229 130 D CA -0.316 53.297 54.000 -0.645 0.000 0.808 130 D CB 0.175 40.806 40.800 -0.283 0.000 1.448 130 D HN 0.257 nan 8.370 nan 0.000 0.433 131 F N 1.281 120.571 119.950 -1.099 0.000 2.126 131 F HA 0.060 4.557 4.527 -0.051 0.000 0.299 131 F C 2.119 177.731 175.800 -0.313 0.000 1.096 131 F CA 2.337 59.903 58.000 -0.724 0.000 1.255 131 F CB -0.319 38.295 39.000 -0.643 0.000 0.997 131 F HN 0.526 nan 8.300 nan 0.000 0.479 132 G N 0.267 108.983 108.800 -0.139 0.000 2.432 132 G HA2 -0.216 3.711 3.960 -0.055 0.000 0.219 132 G HA3 -0.216 3.711 3.960 -0.055 0.000 0.219 132 G C 1.724 176.505 174.900 -0.197 0.000 1.135 132 G CA 0.587 45.607 45.100 -0.133 0.000 0.767 132 G HN 0.163 nan 8.290 nan 0.000 0.550 133 K N 0.889 121.179 120.400 -0.184 0.000 2.062 133 K HA 0.176 4.463 4.320 -0.055 0.000 0.205 133 K C 2.877 179.321 176.600 -0.260 0.000 1.051 133 K CA 1.028 57.215 56.287 -0.167 0.000 0.941 133 K CB -0.811 31.643 32.500 -0.077 0.000 0.719 133 K HN 0.226 nan 8.250 nan 0.000 0.440 134 A N 1.339 124.016 122.820 -0.239 0.000 1.940 134 A HA -0.143 4.144 4.320 -0.055 0.000 0.219 134 A C 2.209 179.589 177.584 -0.339 0.000 1.176 134 A CA 2.069 53.973 52.037 -0.222 0.000 0.631 134 A CB -0.837 18.180 19.000 0.028 0.000 0.814 134 A HN 0.165 nan 8.150 nan 0.000 0.446 135 V N -2.591 117.057 119.914 -0.444 0.000 3.305 135 V HA -0.145 3.942 4.120 -0.055 0.000 0.269 135 V C 1.523 177.472 176.094 -0.243 0.000 1.157 135 V CA 1.843 63.920 62.300 -0.371 0.000 1.157 135 V CB -1.040 30.523 31.823 -0.433 0.000 0.772 135 V HN 0.631 nan 8.190 nan 0.000 0.498 136 Q N 0.248 119.897 119.800 -0.252 0.000 2.365 136 Q HA 0.187 4.493 4.340 -0.055 0.000 0.203 136 Q C -0.083 175.780 176.000 -0.228 0.000 0.929 136 Q CA 0.145 55.828 55.803 -0.200 0.000 0.948 136 Q CB 0.233 28.865 28.738 -0.176 0.000 1.043 136 Q HN 0.666 nan 8.270 nan 0.000 0.505 137 Q N -0.380 119.244 119.800 -0.294 0.000 2.342 137 Q HA 0.239 4.546 4.340 -0.055 0.000 0.267 137 Q C -2.089 173.829 176.000 -0.138 0.000 1.038 137 Q CA -2.399 53.220 55.803 -0.306 0.000 0.832 137 Q CB 1.199 29.514 28.738 -0.705 0.000 1.323 137 Q HN -0.136 nan 8.270 nan 0.000 0.448 138 P HA -0.116 nan 4.420 nan 0.000 0.220 138 P C 0.134 177.458 177.300 0.040 0.000 1.148 138 P CA 1.276 64.375 63.100 -0.001 0.000 0.803 138 P CB 0.317 32.029 31.700 0.020 0.000 0.782 139 D N -1.801 118.655 120.400 0.094 0.000 2.772 139 D HA 0.156 4.762 4.640 -0.055 0.000 0.272 139 D C 1.445 177.923 176.300 0.297 0.000 1.314 139 D CA -0.498 53.614 54.000 0.188 0.000 0.835 139 D CB -0.850 40.079 40.800 0.214 0.000 1.080 139 D HN 0.010 nan 8.370 nan 0.000 0.482 140 G N 0.116 109.016 108.800 0.168 0.000 2.430 140 G HA2 0.138 4.064 3.960 -0.055 0.000 0.216 140 G HA3 0.138 4.064 3.960 -0.055 0.000 0.216 140 G C 0.624 175.690 174.900 0.278 0.000 1.146 140 G CA 0.219 45.431 45.100 0.186 0.000 0.793 140 G HN 0.296 nan 8.290 nan 0.000 0.537 141 L N -0.146 121.215 121.223 0.229 0.000 2.341 141 L HA 0.748 5.055 4.340 -0.055 0.000 0.267 141 L C -0.627 176.299 176.870 0.093 0.000 1.009 141 L CA -1.153 53.829 54.840 0.236 0.000 0.819 141 L CB 2.435 44.531 42.059 0.061 0.000 1.323 141 L HN 0.043 nan 8.230 nan 0.000 0.425 142 A N 1.893 124.705 122.820 -0.013 0.000 2.335 142 A HA 0.738 5.024 4.320 -0.055 0.000 0.304 142 A C -1.067 176.382 177.584 -0.226 0.000 1.118 142 A CA -0.446 51.372 52.037 -0.365 0.000 0.757 142 A CB 1.532 20.042 19.000 -0.816 0.000 1.188 142 A HN 0.342 nan 8.150 nan 0.000 0.460 143 V N 3.360 122.980 119.914 -0.491 0.000 2.384 143 V HA 0.366 4.453 4.120 -0.055 0.000 0.287 143 V C -0.452 175.465 176.094 -0.294 0.000 1.020 143 V CA -0.513 61.500 62.300 -0.479 0.000 0.850 143 V CB 1.326 32.489 31.823 -1.100 0.000 0.987 143 V HN 0.807 nan 8.190 nan 0.000 0.436 144 L N 5.302 126.505 121.223 -0.034 0.000 2.260 144 L HA 0.766 5.073 4.340 -0.055 0.000 0.289 144 L C 0.597 177.536 176.870 0.114 0.000 1.057 144 L CA 0.474 55.323 54.840 0.016 0.000 0.811 144 L CB 0.661 42.749 42.059 0.048 0.000 1.184 144 L HN 0.711 nan 8.230 nan 0.000 0.429 145 G N 6.374 115.271 108.800 0.161 0.000 2.379 145 G HA2 0.650 4.577 3.960 -0.055 0.000 0.327 145 G HA3 0.650 4.577 3.960 -0.055 0.000 0.327 145 G C -0.951 173.912 174.900 -0.061 0.000 1.145 145 G CA -0.455 44.771 45.100 0.209 0.000 0.905 145 G HN 0.593 nan 8.290 nan 0.000 0.466 146 I N 1.553 122.058 120.570 -0.107 0.000 2.499 146 I HA 0.300 4.437 4.170 -0.055 0.000 0.288 146 I C -0.834 175.179 176.117 -0.173 0.000 1.048 146 I CA -0.663 60.542 61.300 -0.157 0.000 1.062 146 I CB 2.102 40.078 38.000 -0.041 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.778 125.693 119.950 -0.058 0.000 2.418 147 F HA 0.381 4.874 4.527 -0.056 0.000 0.341 147 F C -0.010 175.720 175.800 -0.117 0.000 1.120 147 F CA -0.350 57.524 58.000 -0.210 0.000 1.232 147 F CB 0.534 39.035 39.000 -0.832 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.141 124.491 121.223 0.212 0.000 2.341 148 L HA 0.447 4.754 4.340 -0.055 0.000 0.278 148 L C -0.290 176.717 176.870 0.228 0.000 1.005 148 L CA -0.719 54.232 54.840 0.185 0.000 0.818 148 L CB 1.672 43.847 42.059 0.194 0.000 1.259 148 L HN 0.596 nan 8.230 nan 0.000 0.418 149 K N 1.824 122.341 120.400 0.194 0.000 2.281 149 K HA 0.808 5.094 4.320 -0.055 0.000 0.242 149 K C -1.195 175.459 176.600 0.090 0.000 0.971 149 K CA -0.922 55.486 56.287 0.201 0.000 0.834 149 K CB 2.017 34.661 32.500 0.240 0.000 1.181 149 K HN 0.166 nan 8.250 nan 0.000 0.435 150 V N 1.718 121.666 119.914 0.057 0.000 2.406 150 V HA 0.477 4.564 4.120 -0.055 0.000 0.272 150 V C 0.497 176.600 176.094 0.015 0.000 1.043 150 V CA 0.598 62.906 62.300 0.013 0.000 0.915 150 V CB 0.278 32.100 31.823 -0.002 0.000 0.988 150 V HN 1.112 nan 8.190 nan 0.000 0.466 151 G N 3.575 112.379 108.800 0.007 0.000 3.183 151 G HA2 0.188 4.115 3.960 -0.055 0.000 0.140 151 G HA3 0.188 4.115 3.960 -0.055 0.000 0.140 151 G C -0.175 174.726 174.900 0.002 0.000 1.209 151 G CA -0.089 45.016 45.100 0.008 0.000 1.438 151 G HN 0.541 nan 8.290 nan 0.000 0.700 152 S N 1.035 116.740 115.700 0.007 0.000 2.579 152 S HA 0.555 4.991 4.470 -0.055 0.000 0.275 152 S C 0.713 175.315 174.600 0.002 0.000 1.345 152 S CA 0.200 58.403 58.200 0.005 0.000 1.031 152 S CB 1.233 64.439 63.200 0.010 0.000 0.892 152 S HN 1.228 nan 8.310 nan 0.000 0.529 153 A N 1.824 124.644 122.820 -0.000 0.000 2.483 153 A HA 0.309 4.595 4.320 -0.055 0.000 0.238 153 A C 0.277 177.871 177.584 0.016 0.000 1.070 153 A CA -0.114 51.923 52.037 -0.000 0.000 0.770 153 A CB -0.037 18.963 19.000 0.001 0.000 1.008 153 A HN 0.599 nan 8.150 nan 0.000 0.497 154 K N 2.978 123.392 120.400 0.024 0.000 2.250 154 K HA 0.404 4.691 4.320 -0.055 0.000 0.280 154 K C -2.188 174.452 176.600 0.066 0.000 1.098 154 K CA -2.039 54.278 56.287 0.050 0.000 0.916 154 K CB 0.839 33.381 32.500 0.071 0.000 1.209 154 K HN 0.316 nan 8.250 nan 0.000 0.461 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.889 178.248 177.300 0.098 0.000 1.150 155 P CA 1.061 64.199 63.100 0.064 0.000 0.837 155 P CB 0.269 31.995 31.700 0.043 0.000 0.786 156 G N -0.643 108.221 108.800 0.107 0.000 2.559 156 G HA2 -0.188 3.739 3.960 -0.055 0.000 0.216 156 G HA3 -0.188 3.739 3.960 -0.055 0.000 0.216 156 G C 1.270 176.357 174.900 0.311 0.000 1.126 156 G CA 0.179 45.368 45.100 0.149 0.000 0.778 156 G HN 0.237 nan 8.290 nan 0.000 0.543 157 L N -0.297 121.095 121.223 0.281 0.000 2.477 157 L HA 0.297 4.604 4.340 -0.055 0.000 0.220 157 L C 2.456 179.491 176.870 0.274 0.000 1.106 157 L CA 0.979 56.017 54.840 0.329 0.000 0.851 157 L CB 0.107 42.298 42.059 0.220 0.000 0.994 157 L HN 0.191 nan 8.230 nan 0.000 0.462 158 Q N 0.263 120.192 119.800 0.214 0.000 2.119 158 Q HA -0.231 4.076 4.340 -0.055 0.000 0.201 158 Q C 2.229 178.339 176.000 0.184 0.000 0.972 158 Q CA 1.790 57.681 55.803 0.148 0.000 0.847 158 Q CB -0.207 28.592 28.738 0.101 0.000 0.903 158 Q HN 0.477 nan 8.270 nan 0.000 0.433 159 K N -0.758 119.814 120.400 0.286 0.000 2.103 159 K HA -0.122 4.165 4.320 -0.055 0.000 0.207 159 K C 1.748 178.561 176.600 0.355 0.000 1.048 159 K CA 1.424 57.908 56.287 0.329 0.000 0.930 159 K CB 0.001 32.759 32.500 0.430 0.000 0.716 159 K HN 0.163 nan 8.250 nan 0.000 0.444 160 V N 0.753 120.846 119.914 0.298 0.000 2.270 160 V HA -0.231 3.856 4.120 -0.055 0.000 0.245 160 V C 2.394 178.415 176.094 -0.122 0.000 1.043 160 V CA 1.532 63.826 62.300 -0.010 0.000 1.014 160 V CB -0.286 31.569 31.823 0.053 0.000 0.645 160 V HN 0.131 nan 8.190 nan 0.000 0.447 161 V N 0.365 120.281 119.914 0.002 0.000 2.282 161 V HA -0.301 3.785 4.120 -0.055 0.000 0.249 161 V C 2.155 178.210 176.094 -0.065 0.000 1.057 161 V CA 2.325 64.607 62.300 -0.031 0.000 1.032 161 V CB -0.715 31.123 31.823 0.025 0.000 0.645 161 V HN 0.577 nan 8.190 nan 0.000 0.447 162 D N -0.043 120.353 120.400 -0.006 0.000 2.348 162 D HA -0.062 4.545 4.640 -0.055 0.000 0.216 162 D C 1.793 178.072 176.300 -0.035 0.000 0.970 162 D CA 1.341 55.336 54.000 -0.008 0.000 0.889 162 D CB 0.129 40.951 40.800 0.037 0.000 0.912 162 D HN 0.574 nan 8.370 nan 0.000 0.524 163 V N -2.129 117.737 119.914 -0.079 0.000 3.650 163 V HA 0.112 4.199 4.120 -0.055 0.000 0.271 163 V C 2.191 178.147 176.094 -0.230 0.000 1.281 163 V CA 0.102 62.332 62.300 -0.117 0.000 1.120 163 V CB -0.550 31.201 31.823 -0.120 0.000 0.856 163 V HN 0.033 nan 8.190 nan 0.000 0.443 164 L N 1.391 122.436 121.223 -0.296 0.000 2.191 164 L HA -0.133 4.173 4.340 -0.055 0.000 0.212 164 L C 2.362 179.104 176.870 -0.214 0.000 1.103 164 L CA 1.877 56.502 54.840 -0.359 0.000 0.769 164 L CB -0.802 41.012 42.059 -0.409 0.000 0.908 164 L HN 0.396 nan 8.230 nan 0.000 0.438 165 D N -0.558 119.757 120.400 -0.143 0.000 2.221 165 D HA -0.194 4.413 4.640 -0.055 0.000 0.204 165 D C 2.114 178.361 176.300 -0.087 0.000 0.982 165 D CA 1.496 55.439 54.000 -0.094 0.000 0.857 165 D CB -0.368 40.393 40.800 -0.065 0.000 0.934 165 D HN 0.395 nan 8.370 nan 0.000 0.475 166 S N -0.115 115.524 115.700 -0.102 0.000 2.548 166 S HA 0.064 4.500 4.470 -0.055 0.000 0.215 166 S C 1.212 175.756 174.600 -0.095 0.000 0.976 166 S CA -0.441 57.709 58.200 -0.083 0.000 0.908 166 S CB -0.659 62.499 63.200 -0.071 0.000 0.781 166 S HN 0.497 nan 8.310 nan 0.000 0.519 167 I N -1.953 118.540 120.570 -0.127 0.000 3.061 167 I HA 0.522 4.658 4.170 -0.055 0.000 0.341 167 I C 0.918 176.978 176.117 -0.094 0.000 1.457 167 I CA -0.749 60.481 61.300 -0.116 0.000 0.921 167 I CB 0.552 38.457 38.000 -0.160 0.000 1.845 167 I HN -0.048 nan 8.210 nan 0.000 0.535 168 K N 1.622 121.979 120.400 -0.072 0.000 2.097 168 K HA -0.021 4.266 4.320 -0.055 0.000 0.205 168 K C 0.708 177.291 176.600 -0.028 0.000 1.050 168 K CA 1.798 58.053 56.287 -0.053 0.000 0.938 168 K CB 0.138 32.614 32.500 -0.041 0.000 0.718 168 K HN 0.697 nan 8.250 nan 0.000 0.442 169 T N -1.543 112.996 114.554 -0.025 0.000 2.932 169 T HA 0.238 4.555 4.350 -0.055 0.000 0.289 169 T C -0.681 174.010 174.700 -0.015 0.000 1.039 169 T CA -1.093 61.001 62.100 -0.011 0.000 1.024 169 T CB 1.822 70.684 68.868 -0.011 0.000 1.090 169 T HN 0.072 nan 8.240 nan 0.000 0.496 170 K N 0.324 120.717 120.400 -0.012 0.000 2.466 170 K HA 0.281 4.567 4.320 -0.055 0.000 0.278 170 K C 1.388 177.965 176.600 -0.039 0.000 1.048 170 K CA 1.384 57.651 56.287 -0.033 0.000 1.088 170 K CB -0.756 31.711 32.500 -0.054 0.000 0.884 170 K HN 1.126 nan 8.250 nan 0.000 0.478 171 G N 3.195 111.971 108.800 -0.040 0.000 2.234 171 G HA2 -0.198 3.728 3.960 -0.055 0.000 0.235 171 G HA3 -0.198 3.728 3.960 -0.055 0.000 0.235 171 G C -0.297 174.581 174.900 -0.035 0.000 0.997 171 G CA -0.231 44.846 45.100 -0.039 0.000 0.623 171 G HN 0.546 nan 8.290 nan 0.000 0.514 172 K N 1.498 121.877 120.400 -0.036 0.000 2.270 172 K HA 0.575 4.862 4.320 -0.055 0.000 0.276 172 K C 0.537 177.107 176.600 -0.049 0.000 1.023 172 K CA 0.633 56.895 56.287 -0.041 0.000 0.955 172 K CB 1.487 33.959 32.500 -0.046 0.000 0.975 172 K HN 0.784 nan 8.250 nan 0.000 0.471 173 S N -0.236 115.433 115.700 -0.051 0.000 2.632 173 S HA 0.870 5.307 4.470 -0.055 0.000 0.289 173 S C -1.085 173.480 174.600 -0.059 0.000 1.115 173 S CA -0.917 57.247 58.200 -0.061 0.000 0.889 173 S CB 2.238 65.408 63.200 -0.050 0.000 1.116 173 S HN 0.630 nan 8.310 nan 0.000 0.486 174 A N 0.753 123.535 122.820 -0.065 0.000 2.572 174 A HA 0.657 4.944 4.320 -0.055 0.000 0.295 174 A C -0.932 176.654 177.584 0.003 0.000 1.072 174 A CA -0.702 51.314 52.037 -0.035 0.000 0.691 174 A CB 1.243 20.216 19.000 -0.046 0.000 1.291 174 A HN 0.918 nan 8.150 nan 0.000 0.404 175 D N 0.069 120.484 120.400 0.026 0.000 2.488 175 D HA 0.157 4.764 4.640 -0.055 0.000 0.238 175 D C -1.250 175.141 176.300 0.152 0.000 1.138 175 D CA 0.988 55.017 54.000 0.048 0.000 0.873 175 D CB 0.299 41.111 40.800 0.021 0.000 1.183 175 D HN 0.333 nan 8.370 nan 0.000 0.458 176 F N 2.849 122.742 119.950 -0.094 0.000 2.577 176 F HA 0.093 4.593 4.527 -0.044 0.000 0.359 176 F C -0.152 175.603 175.800 -0.076 0.000 1.535 176 F CA -0.474 57.467 58.000 -0.098 0.000 1.093 176 F CB 0.295 39.194 39.000 -0.169 0.000 1.613 176 F HN 0.133 nan 8.300 nan 0.000 0.558 177 T N -1.970 112.487 114.554 -0.162 0.000 2.849 177 T HA 0.300 4.616 4.350 -0.055 0.000 0.284 177 T C 0.545 175.145 174.700 -0.167 0.000 1.004 177 T CA -0.108 61.911 62.100 -0.135 0.000 1.021 177 T CB 0.985 69.810 68.868 -0.071 0.000 1.013 177 T HN 0.449 nan 8.240 nan 0.000 0.527 178 N N -1.313 117.337 118.700 -0.083 0.000 2.747 178 N HA -0.184 4.523 4.740 -0.055 0.000 0.249 178 N C -1.003 174.479 175.510 -0.046 0.000 1.107 178 N CA 0.442 53.461 53.050 -0.051 0.000 0.707 178 N CB -1.741 36.711 38.487 -0.057 0.000 1.054 178 N HN 0.645 nan 8.380 nan 0.000 0.555 179 F N 1.421 121.260 119.950 -0.185 0.000 2.404 179 F HA 0.363 4.862 4.527 -0.047 0.000 0.345 179 F C 0.186 176.059 175.800 0.123 0.000 1.110 179 F CA -1.039 56.900 58.000 -0.102 0.000 1.130 179 F CB 0.872 39.777 39.000 -0.158 0.000 1.129 179 F HN -0.053 nan 8.300 nan 0.000 0.500 180 D N 8.439 128.430 120.400 -0.681 0.000 2.443 180 D HA 0.281 4.887 4.640 -0.055 0.000 0.221 180 D C -1.784 174.224 176.300 -0.486 0.000 1.097 180 D CA -2.498 51.270 54.000 -0.387 0.000 0.865 180 D CB 1.504 42.145 40.800 -0.266 0.000 1.034 180 D HN 0.286 nan 8.370 nan 0.000 0.511 181 P HA -0.056 nan 4.420 nan 0.000 0.230 181 P C 1.086 178.443 177.300 0.095 0.000 1.158 181 P CA 0.332 63.492 63.100 0.099 0.000 0.769 181 P CB 0.427 32.151 31.700 0.041 0.000 0.807 182 R N -0.022 120.539 120.500 0.102 0.000 2.159 182 R HA -0.059 4.248 4.340 -0.055 0.000 0.237 182 R C 2.432 178.748 176.300 0.026 0.000 1.131 182 R CA 1.454 57.612 56.100 0.097 0.000 0.982 182 R CB -1.158 29.179 30.300 0.061 0.000 0.868 182 R HN 0.242 nan 8.270 nan 0.000 0.453 183 G N 0.229 109.010 108.800 -0.031 0.000 2.776 183 G HA2 -0.085 3.841 3.960 -0.055 0.000 0.209 183 G HA3 -0.085 3.841 3.960 -0.055 0.000 0.209 183 G C 1.104 176.038 174.900 0.057 0.000 1.145 183 G CA 0.115 45.209 45.100 -0.009 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.159 121.108 121.223 0.072 0.000 2.640 184 L HA 0.384 4.691 4.340 -0.055 0.000 0.230 184 L C 0.498 177.400 176.870 0.054 0.000 1.123 184 L CA -0.190 54.704 54.840 0.090 0.000 0.900 184 L CB 0.150 42.239 42.059 0.050 0.000 1.146 184 L HN 0.056 nan 8.230 nan 0.000 0.484 185 L N 1.543 122.789 121.223 0.039 0.000 2.375 185 L HA 0.369 4.676 4.340 -0.055 0.000 0.271 185 L C -1.846 175.029 176.870 0.009 0.000 1.107 185 L CA -1.802 53.047 54.840 0.015 0.000 0.806 185 L CB 0.479 42.536 42.059 -0.003 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.146 nan 4.420 nan 0.000 0.279 186 P C -0.003 177.285 177.300 -0.021 0.000 1.282 186 P CA -0.435 62.661 63.100 -0.006 0.000 0.788 186 P CB 1.070 32.765 31.700 -0.009 0.000 1.139 187 E N -0.615 119.570 120.200 -0.024 0.000 2.051 187 E HA -0.071 4.245 4.350 -0.055 0.000 0.192 187 E C 0.852 177.425 176.600 -0.045 0.000 0.991 187 E CA 1.053 57.434 56.400 -0.032 0.000 0.799 187 E CB -0.179 29.503 29.700 -0.030 0.000 0.748 187 E HN 0.334 nan 8.360 nan 0.000 0.449 188 S N -0.152 115.513 115.700 -0.060 0.000 2.554 188 S HA 0.223 4.660 4.470 -0.055 0.000 0.278 188 S C 0.441 174.997 174.600 -0.073 0.000 1.242 188 S CA -0.531 57.622 58.200 -0.079 0.000 1.051 188 S CB 0.668 63.794 63.200 -0.123 0.000 0.986 188 S HN 0.146 nan 8.310 nan 0.000 0.502 189 L N 2.913 124.104 121.223 -0.053 0.000 2.741 189 L HA 0.280 4.586 4.340 -0.055 0.000 0.237 189 L C -0.100 176.797 176.870 0.045 0.000 1.178 189 L CA -0.292 54.543 54.840 -0.009 0.000 0.973 189 L CB -0.152 41.907 42.059 -0.001 0.000 1.255 189 L HN 0.538 nan 8.230 nan 0.000 0.498 190 D N 1.292 121.637 120.400 -0.091 0.000 2.472 190 D HA 0.149 4.756 4.640 -0.055 0.000 0.237 190 D C -0.410 175.800 176.300 -0.150 0.000 1.141 190 D CA 0.828 54.711 54.000 -0.194 0.000 0.875 190 D CB 0.566 41.023 40.800 -0.572 0.000 1.192 190 D HN 0.138 nan 8.370 nan 0.000 0.450 191 Y N -1.257 118.992 120.300 -0.086 0.000 2.670 191 Y HA 0.613 5.131 4.550 -0.055 0.000 0.334 191 Y C -1.461 174.416 175.900 -0.038 0.000 1.185 191 Y CA -1.488 56.555 58.100 -0.095 0.000 1.053 191 Y CB 0.989 39.443 38.460 -0.011 0.000 1.298 191 Y HN 0.231 nan 8.280 nan 0.000 0.459 192 W N 0.879 122.439 121.300 0.433 0.000 2.627 192 W HA 0.635 5.262 4.660 -0.057 0.000 0.339 192 W C -0.703 176.066 176.519 0.417 0.000 1.058 192 W CA -0.753 56.792 57.345 0.335 0.000 1.223 192 W CB 2.268 31.888 29.460 0.267 0.000 1.389 192 W HN 0.723 nan 8.180 nan 0.000 0.541 193 T N 2.373 117.275 114.554 0.580 0.000 2.916 193 T HA 0.659 4.976 4.350 -0.055 0.000 0.305 193 T C -1.707 173.248 174.700 0.425 0.000 1.119 193 T CA -0.230 62.128 62.100 0.430 0.000 1.008 193 T CB 1.413 70.483 68.868 0.337 0.000 1.129 193 T HN 0.333 nan 8.240 nan 0.000 0.480 194 Y N 1.779 122.212 120.300 0.223 0.000 2.641 194 Y HA 0.764 5.280 4.550 -0.056 0.000 0.333 194 Y C -3.268 172.762 175.900 0.216 0.000 1.174 194 Y CA -2.542 55.669 58.100 0.186 0.000 1.057 194 Y CB 0.579 39.134 38.460 0.159 0.000 1.322 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.520 nan 4.420 nan 0.000 0.287 195 P C -0.437 176.951 177.300 0.148 0.000 1.281 195 P CA 0.398 63.534 63.100 0.060 0.000 0.781 195 P CB 1.849 33.618 31.700 0.115 0.000 0.903 196 G N 1.723 110.607 108.800 0.140 0.000 2.933 196 G HA2 0.635 4.562 3.960 -0.055 0.000 0.203 196 G HA3 0.635 4.562 3.960 -0.055 0.000 0.203 196 G C -1.001 174.075 174.900 0.293 0.000 1.170 196 G CA -0.321 44.975 45.100 0.328 0.000 0.880 196 G HN 0.650 nan 8.290 nan 0.000 0.573 197 S N -1.317 114.636 115.700 0.422 0.000 2.697 197 S HA 0.709 5.146 4.470 -0.055 0.000 0.289 197 S C -0.477 174.349 174.600 0.376 0.000 1.149 197 S CA -0.761 57.606 58.200 0.279 0.000 0.850 197 S CB 1.083 64.394 63.200 0.186 0.000 1.151 197 S HN 0.661 nan 8.310 nan 0.000 0.491 198 L N 1.601 122.944 121.223 0.200 0.000 2.483 198 L HA 0.216 4.523 4.340 -0.055 0.000 0.276 198 L C 1.790 178.782 176.870 0.204 0.000 1.213 198 L CA 0.173 55.133 54.840 0.199 0.000 0.843 198 L CB 0.327 42.417 42.059 0.052 0.000 1.107 198 L HN 1.091 nan 8.230 nan 0.000 0.487 199 T N -3.399 111.315 114.554 0.268 0.000 3.086 199 T HA 0.075 4.392 4.350 -0.055 0.000 0.250 199 T C 0.558 175.349 174.700 0.153 0.000 1.074 199 T CA 0.135 62.374 62.100 0.232 0.000 0.988 199 T CB -0.233 68.787 68.868 0.252 0.000 0.988 199 T HN 0.738 nan 8.240 nan 0.000 0.530 200 T N -0.783 113.709 114.554 -0.103 0.000 2.924 200 T HA 0.639 4.956 4.350 -0.055 0.000 0.291 200 T C -3.339 170.754 174.700 -1.012 0.000 1.045 200 T CA -2.537 59.147 62.100 -0.693 0.000 1.015 200 T CB 1.538 70.112 68.868 -0.492 0.000 1.103 200 T HN -0.225 nan 8.240 nan 0.000 0.496 201 P HA 0.080 nan 4.420 nan 0.000 0.263 201 P C -1.720 174.963 177.300 -1.030 0.000 1.168 201 P CA -0.789 61.231 63.100 -1.800 0.000 0.759 201 P CB 0.034 30.093 31.700 -2.734 0.000 0.782 202 P HA 0.128 nan 4.420 nan 0.000 0.257 202 P C 0.210 177.266 177.300 -0.407 0.000 1.281 202 P CA 0.131 62.818 63.100 -0.688 0.000 0.826 202 P CB 0.077 31.656 31.700 -0.202 0.000 1.237 203 L N -2.858 118.152 121.223 -0.354 0.000 4.291 203 L HA -0.202 4.105 4.340 -0.055 0.000 0.413 203 L C 0.288 177.132 176.870 -0.043 0.000 1.162 203 L CA 0.044 54.788 54.840 -0.160 0.000 0.961 203 L CB -2.290 39.699 42.059 -0.116 0.000 2.095 203 L HN 0.065 nan 8.230 nan 0.000 0.838 204 L N 0.819 122.011 121.223 -0.052 0.000 2.485 204 L HA 0.028 4.335 4.340 -0.055 0.000 0.275 204 L C 1.258 178.134 176.870 0.011 0.000 1.207 204 L CA 0.447 55.274 54.840 -0.021 0.000 0.855 204 L CB 0.226 42.254 42.059 -0.052 0.000 1.114 204 L HN 0.123 nan 8.230 nan 0.000 0.485 205 E N 2.325 122.537 120.200 0.020 0.000 2.122 205 E HA 0.071 4.388 4.350 -0.055 0.000 0.288 205 E C 0.169 176.781 176.600 0.019 0.000 1.260 205 E CA -0.229 56.197 56.400 0.045 0.000 1.344 205 E CB 0.087 29.820 29.700 0.054 0.000 1.337 205 E HN 0.723 nan 8.360 nan 0.000 0.484 206 C N -1.234 118.067 119.300 0.002 0.000 3.386 206 C HA 0.407 4.834 4.460 -0.055 0.000 0.279 206 C C 0.381 175.350 174.990 -0.034 0.000 1.508 206 C CA -0.631 58.369 59.018 -0.030 0.000 1.801 206 C CB -0.895 26.796 27.740 -0.082 0.000 2.798 206 C HN 0.131 nan 8.230 nan 0.000 0.605 207 V N 2.140 122.025 119.914 -0.048 0.000 2.459 207 V HA 0.454 4.540 4.120 -0.055 0.000 0.295 207 V C 0.097 176.065 176.094 -0.210 0.000 1.029 207 V CA 0.309 62.492 62.300 -0.195 0.000 0.874 207 V CB 1.771 33.362 31.823 -0.386 0.000 0.985 207 V HN 0.433 nan 8.190 nan 0.000 0.438 208 T N 4.602 118.999 114.554 -0.261 0.000 2.727 208 T HA 0.276 4.593 4.350 -0.055 0.000 0.298 208 T C -0.482 173.968 174.700 -0.417 0.000 0.942 208 T CA -0.010 61.932 62.100 -0.264 0.000 0.997 208 T CB 0.040 68.768 68.868 -0.233 0.000 0.917 208 T HN 0.558 nan 8.240 nan 0.000 0.487 209 W N 3.582 124.657 121.300 -0.375 0.000 2.287 209 W HA 0.543 5.167 4.660 -0.060 0.000 0.313 209 W C 0.035 176.415 176.519 -0.231 0.000 1.267 209 W CA -0.749 56.383 57.345 -0.355 0.000 1.201 209 W CB 0.511 29.608 29.460 -0.605 0.000 1.196 209 W HN 0.457 nan 8.180 nan 0.000 0.536 210 I N 4.625 125.217 120.570 0.036 0.000 2.448 210 I HA 0.211 4.348 4.170 -0.055 0.000 0.281 210 I C -0.840 175.334 176.117 0.096 0.000 1.027 210 I CA -0.879 60.412 61.300 -0.015 0.000 1.111 210 I CB 0.960 38.773 38.000 -0.312 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 7.011 127.061 119.914 0.227 0.000 2.347 211 V HA 0.370 4.457 4.120 -0.055 0.000 0.280 211 V C 0.368 176.610 176.094 0.246 0.000 1.021 211 V CA -0.595 61.806 62.300 0.170 0.000 0.847 211 V CB 1.618 33.516 31.823 0.125 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.444 212 L N 4.267 125.539 121.223 0.081 0.000 2.426 212 L HA 0.254 4.560 4.340 -0.055 0.000 0.271 212 L C 1.656 178.572 176.870 0.077 0.000 1.169 212 L CA 0.022 54.890 54.840 0.047 0.000 0.836 212 L CB 0.525 42.578 42.059 -0.010 0.000 1.112 212 L HN 0.701 nan 8.230 nan 0.000 0.465 213 K N 2.133 122.425 120.400 -0.180 0.000 2.103 213 K HA -0.074 4.213 4.320 -0.055 0.000 0.204 213 K C 0.667 177.267 176.600 -0.001 0.000 1.052 213 K CA 0.764 56.907 56.287 -0.240 0.000 0.945 213 K CB 0.250 32.260 32.500 -0.817 0.000 0.722 213 K HN 0.611 nan 8.250 nan 0.000 0.443 214 E N 2.533 122.694 120.200 -0.065 0.000 2.223 214 E HA 0.125 4.442 4.350 -0.055 0.000 0.282 214 E C -2.342 174.280 176.600 0.038 0.000 1.046 214 E CA -2.597 53.792 56.400 -0.019 0.000 0.857 214 E CB 0.897 30.561 29.700 -0.060 0.000 1.055 214 E HN 0.130 nan 8.360 nan 0.000 0.409 215 P HA 0.110 nan 4.420 nan 0.000 0.276 215 P C -0.187 177.142 177.300 0.048 0.000 1.244 215 P CA -0.216 62.907 63.100 0.038 0.000 0.801 215 P CB 0.677 32.376 31.700 -0.002 0.000 1.006 216 I N -2.146 118.459 120.570 0.059 0.000 2.577 216 I HA 0.463 4.600 4.170 -0.055 0.000 0.300 216 I C -0.179 175.981 176.117 0.072 0.000 0.990 216 I CA -0.609 60.729 61.300 0.063 0.000 1.283 216 I CB 1.264 39.309 38.000 0.075 0.000 1.411 216 I HN 0.064 nan 8.210 nan 0.000 0.515 217 S N 4.109 119.844 115.700 0.057 0.000 2.508 217 S HA 0.617 5.054 4.470 -0.055 0.000 0.284 217 S C -0.136 174.483 174.600 0.031 0.000 1.192 217 S CA -0.692 57.537 58.200 0.048 0.000 1.070 217 S CB 1.573 64.797 63.200 0.039 0.000 1.004 217 S HN 0.646 nan 8.310 nan 0.000 0.493 218 V N 0.713 120.631 119.914 0.007 0.000 3.074 218 V HA 0.895 4.982 4.120 -0.055 0.000 0.314 218 V C 0.063 176.127 176.094 -0.051 0.000 1.117 218 V CA -1.096 61.182 62.300 -0.037 0.000 1.014 218 V CB 1.647 33.409 31.823 -0.101 0.000 1.057 218 V HN 0.844 nan 8.190 nan 0.000 0.438 219 S N 1.027 116.688 115.700 -0.066 0.000 2.652 219 S HA 0.325 4.761 4.470 -0.055 0.000 0.270 219 S C 1.234 175.783 174.600 -0.085 0.000 1.243 219 S CA 0.381 58.547 58.200 -0.058 0.000 0.999 219 S CB 1.238 64.412 63.200 -0.042 0.000 0.973 219 S HN 1.196 nan 8.310 nan 0.000 0.544 220 S N 0.655 116.320 115.700 -0.059 0.000 2.383 220 S HA -0.141 4.295 4.470 -0.055 0.000 0.229 220 S C 1.579 176.131 174.600 -0.079 0.000 1.030 220 S CA 1.787 59.949 58.200 -0.063 0.000 1.002 220 S CB -0.761 62.418 63.200 -0.035 0.000 0.829 220 S HN 0.813 nan 8.310 nan 0.000 0.467 221 E N 0.991 121.150 120.200 -0.067 0.000 2.106 221 E HA -0.093 4.224 4.350 -0.055 0.000 0.192 221 E C 2.300 178.838 176.600 -0.103 0.000 0.984 221 E CA 0.983 57.343 56.400 -0.067 0.000 0.806 221 E CB -0.196 29.477 29.700 -0.044 0.000 0.750 221 E HN 0.588 nan 8.360 nan 0.000 0.458 222 Q N 0.090 119.808 119.800 -0.137 0.000 2.050 222 Q HA -0.139 4.168 4.340 -0.055 0.000 0.202 222 Q C 2.291 178.053 176.000 -0.397 0.000 0.980 222 Q CA 1.886 57.561 55.803 -0.213 0.000 0.840 222 Q CB -0.113 28.500 28.738 -0.207 0.000 0.898 222 Q HN 0.281 nan 8.270 nan 0.000 0.424 223 V N 0.326 119.982 119.914 -0.430 0.000 2.515 223 V HA -0.206 3.881 4.120 -0.055 0.000 0.250 223 V C 2.193 178.114 176.094 -0.289 0.000 1.058 223 V CA 1.059 63.030 62.300 -0.547 0.000 1.064 223 V CB -0.694 30.933 31.823 -0.325 0.000 0.675 223 V HN 0.323 nan 8.190 nan 0.000 0.461 224 L N 0.096 121.224 121.223 -0.159 0.000 2.131 224 L HA -0.141 4.166 4.340 -0.055 0.000 0.210 224 L C 2.541 179.378 176.870 -0.055 0.000 1.092 224 L CA 1.920 56.718 54.840 -0.070 0.000 0.759 224 L CB -1.034 40.998 42.059 -0.044 0.000 0.903 224 L HN 0.432 nan 8.230 nan 0.000 0.435 225 K N -0.977 119.377 120.400 -0.077 0.000 2.097 225 K HA -0.141 4.146 4.320 -0.055 0.000 0.205 225 K C 2.056 178.653 176.600 -0.005 0.000 1.050 225 K CA 0.896 57.159 56.287 -0.039 0.000 0.938 225 K CB -0.111 32.364 32.500 -0.043 0.000 0.718 225 K HN 0.060 nan 8.250 nan 0.000 0.442 226 F N 1.548 121.273 119.950 -0.375 0.000 2.126 226 F HA -0.144 4.358 4.527 -0.043 0.000 0.299 226 F C 1.988 177.615 175.800 -0.289 0.000 1.096 226 F CA 1.246 58.870 58.000 -0.626 0.000 1.255 226 F CB -0.601 37.591 39.000 -1.347 0.000 0.997 226 F HN -0.044 nan 8.300 nan 0.000 0.479 227 R N 0.173 120.720 120.500 0.077 0.000 2.316 227 R HA -0.051 4.256 4.340 -0.055 0.000 0.202 227 R C 1.633 178.014 176.300 0.136 0.000 1.029 227 R CA 0.446 56.687 56.100 0.235 0.000 1.018 227 R CB -0.216 30.198 30.300 0.190 0.000 0.888 227 R HN 0.303 nan 8.270 nan 0.000 0.471 228 K N 0.381 120.821 120.400 0.066 0.000 2.400 228 K HA 0.106 4.393 4.320 -0.055 0.000 0.194 228 K C 0.544 177.156 176.600 0.021 0.000 1.033 228 K CA 0.121 56.427 56.287 0.031 0.000 1.021 228 K CB 0.229 32.729 32.500 0.001 0.000 0.808 228 K HN 0.079 nan 8.250 nan 0.000 0.505 229 L N 1.368 122.617 121.223 0.043 0.000 2.476 229 L HA 0.001 4.308 4.340 -0.055 0.000 0.264 229 L C 0.175 177.041 176.870 -0.007 0.000 1.224 229 L CA 0.203 55.060 54.840 0.029 0.000 0.821 229 L CB 0.236 42.361 42.059 0.111 0.000 1.101 229 L HN 0.152 nan 8.230 nan 0.000 0.488 230 N N -0.381 118.304 118.700 -0.024 0.000 2.269 230 N HA 0.260 4.967 4.740 -0.055 0.000 0.304 230 N C -0.083 175.415 175.510 -0.019 0.000 1.072 230 N CA -0.686 52.343 53.050 -0.035 0.000 0.802 230 N CB 1.647 40.141 38.487 0.012 0.000 1.348 230 N HN 0.352 nan 8.380 nan 0.000 0.484 231 F N 0.458 120.425 119.950 0.029 0.000 2.293 231 F HA -0.035 4.438 4.527 -0.090 0.000 0.297 231 F C 1.620 177.387 175.800 -0.055 0.000 1.089 231 F CA 0.233 58.221 58.000 -0.020 0.000 1.377 231 F CB -0.262 38.732 39.000 -0.010 0.000 1.051 231 F HN 0.475 nan 8.300 nan 0.000 0.511 232 N N 0.756 119.552 118.700 0.161 0.000 2.424 232 N HA 0.191 4.898 4.740 -0.055 0.000 0.257 232 N C 0.535 176.061 175.510 0.027 0.000 1.250 232 N CA 0.173 53.265 53.050 0.069 0.000 0.946 232 N CB 0.710 39.235 38.487 0.063 0.000 1.175 232 N HN 0.090 nan 8.380 nan 0.000 0.477 233 G N -0.728 108.073 108.800 0.002 0.000 2.599 233 G HA2 0.072 3.999 3.960 -0.055 0.000 0.264 233 G HA3 0.072 3.999 3.960 -0.055 0.000 0.264 233 G C -0.294 174.603 174.900 -0.004 0.000 1.200 233 G CA -0.528 44.566 45.100 -0.010 0.000 0.896 233 G HN 0.755 nan 8.290 nan 0.000 0.536 234 E N -0.517 119.677 120.200 -0.010 0.000 2.452 234 E HA 0.289 4.606 4.350 -0.055 0.000 0.261 234 E C 1.375 177.971 176.600 -0.006 0.000 0.987 234 E CA 0.976 57.371 56.400 -0.009 0.000 0.926 234 E CB -0.017 29.675 29.700 -0.013 0.000 0.934 234 E HN 1.066 nan 8.360 nan 0.000 0.452 235 G N 3.515 112.314 108.800 -0.003 0.000 2.176 235 G HA2 -0.287 3.639 3.960 -0.055 0.000 0.253 235 G HA3 -0.287 3.639 3.960 -0.055 0.000 0.253 235 G C -0.075 174.827 174.900 0.002 0.000 0.979 235 G CA 0.449 45.548 45.100 -0.001 0.000 0.641 235 G HN 0.595 nan 8.290 nan 0.000 0.530 236 E N 0.687 120.890 120.200 0.005 0.000 2.227 236 E HA 0.508 4.824 4.350 -0.055 0.000 0.268 236 E C -2.357 174.253 176.600 0.017 0.000 0.990 236 E CA -2.063 54.343 56.400 0.009 0.000 0.856 236 E CB 1.042 30.747 29.700 0.009 0.000 1.159 236 E HN 0.117 nan 8.360 nan 0.000 0.401 237 P HA -0.055 nan 4.420 nan 0.000 0.267 237 P C -0.859 176.464 177.300 0.039 0.000 1.200 237 P CA 0.136 63.252 63.100 0.027 0.000 0.772 237 P CB 0.434 32.150 31.700 0.027 0.000 0.855 238 E N 2.108 122.332 120.200 0.041 0.000 2.290 238 E HA 0.061 4.378 4.350 -0.055 0.000 0.277 238 E C -0.678 175.967 176.600 0.075 0.000 1.035 238 E CA -0.190 56.241 56.400 0.051 0.000 0.873 238 E CB 0.311 30.035 29.700 0.040 0.000 1.029 238 E HN 0.349 nan 8.360 nan 0.000 0.419 239 E N 4.972 125.235 120.200 0.105 0.000 2.267 239 E HA 0.227 4.543 4.350 -0.055 0.000 0.248 239 E C -0.644 176.042 176.600 0.144 0.000 0.899 239 E CA -0.413 56.088 56.400 0.169 0.000 0.764 239 E CB 1.171 31.018 29.700 0.246 0.000 1.227 239 E HN 0.466 nan 8.360 nan 0.000 0.421 240 L N 2.857 124.131 121.223 0.084 0.000 2.525 240 L HA 0.089 4.395 4.340 -0.055 0.000 0.278 240 L C 0.666 177.390 176.870 -0.244 0.000 1.218 240 L CA 0.285 55.118 54.840 -0.011 0.000 0.878 240 L CB 0.237 42.323 42.059 0.044 0.000 1.127 240 L HN 0.562 nan 8.230 nan 0.000 0.492 241 M N 6.154 125.478 119.600 -0.460 0.000 2.618 241 M HA 0.327 4.774 4.480 -0.055 0.000 0.322 241 M C -0.790 175.278 176.300 -0.386 0.000 1.471 241 M CA -0.286 54.383 55.300 -1.053 0.000 1.450 241 M CB -0.155 32.091 32.600 -0.590 0.000 1.444 241 M HN 0.460 nan 8.290 nan 0.000 0.471 242 V N 1.030 120.729 119.914 -0.358 0.000 3.049 242 V HA 0.563 4.649 4.120 -0.055 0.000 0.309 242 V C -0.494 175.588 176.094 -0.021 0.000 1.148 242 V CA -0.928 61.329 62.300 -0.072 0.000 0.990 242 V CB 1.982 33.892 31.823 0.145 0.000 1.039 242 V HN 0.746 nan 8.190 nan 0.000 0.430 243 D N 2.131 122.552 120.400 0.034 0.000 2.746 243 D HA -0.149 4.458 4.640 -0.055 0.000 0.236 243 D C 0.187 176.328 176.300 -0.266 0.000 1.129 243 D CA 1.383 55.444 54.000 0.102 0.000 0.691 243 D CB -0.965 39.902 40.800 0.112 0.000 1.077 243 D HN 1.082 nan 8.370 nan 0.000 0.432 244 N N 0.417 118.880 118.700 -0.395 0.000 2.994 244 N HA 0.096 4.803 4.740 -0.055 0.000 0.306 244 N C -0.167 175.021 175.510 -0.537 0.000 1.348 244 N CA -0.608 51.811 53.050 -1.052 0.000 1.109 244 N CB -0.421 37.644 38.487 -0.703 0.000 1.415 244 N HN 0.421 nan 8.380 nan 0.000 0.529 245 W N -0.482 120.653 121.300 -0.276 0.000 2.736 245 W HA 0.533 5.159 4.660 -0.057 0.000 0.335 245 W C -0.495 176.165 176.519 0.234 0.000 1.059 245 W CA -1.073 56.320 57.345 0.080 0.000 1.226 245 W CB 0.736 30.235 29.460 0.066 0.000 1.416 245 W HN -0.116 nan 8.180 nan 0.000 0.505 246 R N 4.409 125.163 120.500 0.424 0.000 2.357 246 R HA 0.366 4.673 4.340 -0.055 0.000 0.296 246 R C -2.029 174.431 176.300 0.267 0.000 1.052 246 R CA -1.313 54.920 56.100 0.221 0.000 0.988 246 R CB 1.224 31.674 30.300 0.251 0.000 1.025 246 R HN 0.202 nan 8.270 nan 0.000 0.469 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -1.025 176.329 177.300 0.090 0.000 1.256 247 P CA -0.373 62.880 63.100 0.255 0.000 0.795 247 P CB 0.608 32.391 31.700 0.139 0.000 1.038 248 A N 1.718 124.576 122.820 0.062 0.000 2.540 248 A HA 0.114 4.401 4.320 -0.055 0.000 0.239 248 A C 0.482 178.046 177.584 -0.033 0.000 1.061 248 A CA 0.258 52.280 52.037 -0.026 0.000 0.758 248 A CB -0.474 18.504 19.000 -0.035 0.000 0.991 248 A HN 0.434 nan 8.150 nan 0.000 0.502 249 Q N 0.896 120.665 119.800 -0.052 0.000 2.241 249 Q HA 0.482 4.789 4.340 -0.055 0.000 0.262 249 Q C -2.512 173.462 176.000 -0.043 0.000 1.014 249 Q CA -2.091 53.691 55.803 -0.036 0.000 0.885 249 Q CB 0.260 28.990 28.738 -0.013 0.000 1.311 249 Q HN 0.485 nan 8.270 nan 0.000 0.461 250 P HA -0.020 nan 4.420 nan 0.000 0.264 250 P C 0.536 177.818 177.300 -0.030 0.000 1.193 250 P CA -0.074 63.007 63.100 -0.031 0.000 0.763 250 P CB 0.465 32.151 31.700 -0.022 0.000 0.810 251 L N 3.985 125.181 121.223 -0.045 0.000 2.141 251 L HA -0.109 4.198 4.340 -0.055 0.000 0.209 251 L C 1.098 177.963 176.870 -0.008 0.000 1.094 251 L CA 1.568 56.378 54.840 -0.050 0.000 0.763 251 L CB -0.808 41.206 42.059 -0.074 0.000 0.908 251 L HN 0.433 nan 8.230 nan 0.000 0.437 252 K N -1.172 119.225 120.400 -0.005 0.000 1.939 252 K HA -0.364 3.923 4.320 -0.055 0.000 0.165 252 K C 0.375 176.985 176.600 0.017 0.000 1.508 252 K CA 1.637 57.929 56.287 0.009 0.000 0.525 252 K CB -1.282 31.230 32.500 0.021 0.000 0.615 252 K HN 0.304 nan 8.250 nan 0.000 0.888 253 N N 2.267 120.984 118.700 0.029 0.000 3.303 253 N HA 0.097 4.803 4.740 -0.055 0.000 0.304 253 N C -1.193 174.347 175.510 0.049 0.000 1.302 253 N CA 0.193 53.263 53.050 0.033 0.000 1.213 253 N CB -0.001 38.505 38.487 0.032 0.000 1.481 253 N HN 0.218 nan 8.380 nan 0.000 0.546 254 R N 0.334 120.863 120.500 0.048 0.000 2.744 254 R HA 0.385 4.692 4.340 -0.055 0.000 0.279 254 R C -0.743 175.589 176.300 0.053 0.000 0.977 254 R CA -0.776 55.368 56.100 0.073 0.000 0.906 254 R CB 2.001 32.370 30.300 0.114 0.000 1.197 254 R HN 0.323 nan 8.270 nan 0.000 0.463 255 Q N 2.025 121.870 119.800 0.075 0.000 2.316 255 Q HA 0.446 4.753 4.340 -0.055 0.000 0.264 255 Q C -0.539 175.523 176.000 0.102 0.000 0.987 255 Q CA -0.605 55.236 55.803 0.063 0.000 0.852 255 Q CB 2.493 31.264 28.738 0.055 0.000 1.287 255 Q HN 0.410 nan 8.270 nan 0.000 0.448 256 I N 2.854 123.471 120.570 0.078 0.000 2.395 256 I HA 0.240 4.377 4.170 -0.055 0.000 0.289 256 I C 0.023 176.233 176.117 0.155 0.000 1.023 256 I CA -0.606 60.778 61.300 0.140 0.000 1.350 256 I CB 0.518 38.540 38.000 0.037 0.000 1.409 256 I HN 0.234 nan 8.210 nan 0.000 0.507 257 K N 4.995 125.517 120.400 0.202 0.000 2.164 257 K HA 0.718 5.004 4.320 -0.055 0.000 0.258 257 K C -0.591 176.106 176.600 0.162 0.000 0.951 257 K CA -0.607 55.758 56.287 0.131 0.000 0.844 257 K CB 2.167 34.714 32.500 0.078 0.000 1.099 257 K HN 0.673 nan 8.250 nan 0.000 0.435 258 A N 0.848 123.671 122.820 0.004 0.000 2.324 258 A HA 0.335 4.622 4.320 -0.055 0.000 0.330 258 A C 0.885 178.253 177.584 -0.359 0.000 1.165 258 A CA -0.382 51.509 52.037 -0.243 0.000 0.813 258 A CB 0.626 19.291 19.000 -0.558 0.000 1.197 258 A HN 0.726 nan 8.150 nan 0.000 0.484 259 S N 0.857 116.248 115.700 -0.516 0.000 2.562 259 S HA 0.258 4.694 4.470 -0.055 0.000 0.221 259 S C 0.156 174.770 174.600 0.024 0.000 0.975 259 S CA 0.350 58.299 58.200 -0.419 0.000 0.918 259 S CB -0.763 61.806 63.200 -1.052 0.000 0.772 259 S HN 1.095 nan 8.310 nan 0.000 0.531 260 F N -0.187 119.734 119.950 -0.047 0.000 2.603 260 F HA 0.902 5.396 4.527 -0.056 0.000 0.317 260 F C -0.524 175.178 175.800 -0.163 0.000 1.066 260 F CA -1.766 56.163 58.000 -0.118 0.000 0.941 260 F CB 1.025 39.902 39.000 -0.205 0.000 1.291 260 F HN -0.101 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.242 120.400 -0.263 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 261 K CA 0.000 56.084 56.287 -0.339 0.000 0.838 261 K CB 0.000 32.246 32.500 -0.424 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543