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 1xe5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 2 S N 0.375 116.058 115.700 -0.028 0.000 1.687 2 S HA 0.110 4.579 4.470 -0.002 0.000 0.152 2 S C -0.452 174.152 174.600 0.007 0.000 0.619 2 S CA -0.162 58.032 58.200 -0.010 0.000 1.520 2 S CB -0.399 62.794 63.200 -0.011 0.000 0.855 2 S HN 0.749 nan 8.310 nan 0.000 0.296 3 N N 1.933 120.642 118.700 0.016 0.000 2.434 3 N HA 0.298 5.037 4.740 -0.002 0.000 0.266 3 N C -1.127 174.405 175.510 0.038 0.000 1.223 3 N CA -0.125 52.948 53.050 0.038 0.000 0.972 3 N CB 0.324 38.851 38.487 0.068 0.000 1.207 3 N HN 0.324 nan 8.380 nan 0.000 0.525 4 D N 0.316 120.744 120.400 0.047 0.000 2.168 4 D HA 0.290 4.929 4.640 -0.002 0.000 0.246 4 D C -0.574 175.771 176.300 0.074 0.000 1.050 4 D CA -0.180 53.850 54.000 0.048 0.000 0.857 4 D CB 1.316 42.134 40.800 0.031 0.000 1.169 4 D HN 0.331 nan 8.370 nan 0.000 0.453 5 N N 1.715 120.477 118.700 0.103 0.000 2.432 5 N HA 0.545 5.284 4.740 -0.002 0.000 0.292 5 N C -0.546 175.074 175.510 0.184 0.000 1.193 5 N CA -0.652 52.509 53.050 0.186 0.000 0.878 5 N CB 2.244 40.881 38.487 0.249 0.000 1.252 5 N HN 0.301 nan 8.380 nan 0.000 0.520 6 I N 0.825 121.527 120.570 0.220 0.000 2.500 6 I HA 0.148 4.317 4.170 -0.002 0.000 0.286 6 I C -0.128 176.070 176.117 0.136 0.000 1.063 6 I CA -0.509 60.877 61.300 0.144 0.000 1.062 6 I CB 2.193 40.227 38.000 0.056 0.000 1.223 6 I HN 0.463 nan 8.210 nan 0.000 0.435 7 E N 6.425 126.668 120.200 0.072 0.000 2.414 7 E HA 0.277 4.626 4.350 -0.002 0.000 0.263 7 E C -1.220 175.325 176.600 -0.091 0.000 1.000 7 E CA -0.171 56.114 56.400 -0.191 0.000 0.914 7 E CB 0.894 30.509 29.700 -0.142 0.000 0.948 7 E HN 0.460 nan 8.360 nan 0.000 0.444 8 L N 4.371 125.492 121.223 -0.169 0.000 2.307 8 L HA 0.415 4.754 4.340 -0.002 0.000 0.284 8 L C -0.725 176.141 176.870 -0.006 0.000 1.023 8 L CA -1.025 53.824 54.840 0.015 0.000 0.810 8 L CB 1.704 43.776 42.059 0.020 0.000 1.231 8 L HN 0.325 nan 8.230 nan 0.000 0.423 9 V N 1.820 121.790 119.914 0.093 0.000 2.378 9 V HA 0.106 4.225 4.120 -0.002 0.000 0.288 9 V C -0.193 175.960 176.094 0.099 0.000 1.016 9 V CA -0.651 61.697 62.300 0.080 0.000 0.840 9 V CB 1.800 33.689 31.823 0.109 0.000 0.994 9 V HN 0.745 nan 8.190 nan 0.000 0.431 10 D N 3.714 124.155 120.400 0.069 0.000 2.531 10 D HA -0.050 4.589 4.640 -0.002 0.000 0.239 10 D C -0.656 175.720 176.300 0.127 0.000 1.144 10 D CA 0.353 54.393 54.000 0.066 0.000 0.869 10 D CB 0.385 41.209 40.800 0.039 0.000 1.160 10 D HN 0.289 nan 8.370 nan 0.000 0.484 11 F N 4.221 124.086 119.950 -0.141 0.000 2.303 11 F HA 0.224 4.750 4.527 -0.002 0.000 0.368 11 F C 0.065 175.800 175.800 -0.108 0.000 1.105 11 F CA -0.714 57.221 58.000 -0.109 0.000 1.153 11 F CB -0.089 38.808 39.000 -0.172 0.000 1.362 11 F HN 0.548 nan 8.300 nan 0.000 0.511 12 Q N 4.471 124.064 119.800 -0.346 0.000 2.406 12 Q HA -0.420 3.919 4.340 -0.002 0.000 0.339 12 Q C 0.874 176.604 176.000 -0.451 0.000 1.337 12 Q CA 1.239 56.784 55.803 -0.431 0.000 0.985 12 Q CB -1.500 26.895 28.738 -0.571 0.000 1.216 12 Q HN 1.014 nan 8.270 nan 0.000 0.415 13 N N -2.586 115.807 118.700 -0.511 0.000 2.723 13 N HA -0.272 4.467 4.740 -0.002 0.000 0.203 13 N C 0.532 175.920 175.510 -0.203 0.000 1.197 13 N CA 1.238 53.999 53.050 -0.482 0.000 1.848 13 N CB -0.683 37.509 38.487 -0.492 0.000 0.911 13 N HN 0.253 nan 8.380 nan 0.000 0.520 14 I N 1.147 121.623 120.570 -0.158 0.000 2.402 14 I HA 0.024 4.193 4.170 -0.002 0.000 0.221 14 I C 1.546 177.644 176.117 -0.033 0.000 1.059 14 I CA 1.603 62.865 61.300 -0.064 0.000 1.371 14 I CB -0.420 37.559 38.000 -0.035 0.000 1.182 14 I HN 0.241 nan 8.210 nan 0.000 0.403 15 M N -0.168 119.396 119.600 -0.061 0.000 2.613 15 M HA 0.346 4.825 4.480 -0.002 0.000 0.301 15 M C -1.022 175.110 176.300 -0.280 0.000 1.205 15 M CA -0.622 54.559 55.300 -0.198 0.000 0.950 15 M CB 1.791 34.216 32.600 -0.293 0.000 1.585 15 M HN 0.148 nan 8.290 nan 0.000 0.490 16 F N -0.077 119.628 119.950 -0.408 0.000 2.546 16 F HA 0.770 5.296 4.527 -0.002 0.000 0.320 16 F C -1.717 173.829 175.800 -0.424 0.000 1.076 16 F CA -1.009 56.756 58.000 -0.391 0.000 0.928 16 F CB 0.813 39.719 39.000 -0.158 0.000 1.189 16 F HN 0.334 nan 8.300 nan 0.000 0.465 17 Y N 0.546 120.919 120.300 0.122 0.000 2.633 17 Y HA 0.869 5.418 4.550 -0.002 0.000 0.339 17 Y C 0.324 176.309 175.900 0.142 0.000 1.045 17 Y CA -1.932 56.191 58.100 0.039 0.000 1.098 17 Y CB 2.054 40.503 38.460 -0.019 0.000 1.296 17 Y HN 0.998 nan 8.280 nan 0.000 0.494 18 G N 0.063 109.054 108.800 0.319 0.000 2.660 18 G HA2 0.514 4.473 3.960 -0.002 0.000 0.294 18 G HA3 0.514 4.473 3.960 -0.002 0.000 0.294 18 G C -1.933 173.113 174.900 0.245 0.000 1.369 18 G CA -0.763 44.477 45.100 0.235 0.000 0.912 18 G HN 0.396 nan 8.290 nan 0.000 0.479 19 D N -0.115 120.397 120.400 0.186 0.000 2.177 19 D HA 0.723 5.362 4.640 -0.002 0.000 0.247 19 D C 0.284 176.717 176.300 0.221 0.000 1.063 19 D CA 0.391 54.508 54.000 0.195 0.000 0.867 19 D CB 1.887 42.742 40.800 0.092 0.000 1.168 19 D HN 0.641 nan 8.370 nan 0.000 0.445 20 A N 1.785 124.823 122.820 0.363 0.000 2.552 20 A HA 0.780 5.099 4.320 -0.002 0.000 0.288 20 A C -1.212 176.566 177.584 0.324 0.000 1.193 20 A CA -0.740 51.434 52.037 0.229 0.000 0.713 20 A CB 1.550 20.551 19.000 0.002 0.000 1.305 20 A HN 0.520 nan 8.150 nan 0.000 0.424 21 E N -0.423 119.890 120.200 0.189 0.000 2.416 21 E HA 0.694 5.043 4.350 -0.002 0.000 0.273 21 E C -1.717 174.966 176.600 0.138 0.000 0.935 21 E CA -0.861 55.677 56.400 0.229 0.000 0.784 21 E CB 1.834 31.605 29.700 0.119 0.000 1.301 21 E HN 0.505 nan 8.360 nan 0.000 0.454 22 V N -0.279 119.756 119.914 0.201 0.000 2.623 22 V HA 0.729 4.848 4.120 -0.002 0.000 0.304 22 V C 0.087 176.321 176.094 0.233 0.000 1.054 22 V CA 0.152 62.473 62.300 0.035 0.000 0.882 22 V CB 0.950 32.551 31.823 -0.368 0.000 1.002 22 V HN 1.126 nan 8.190 nan 0.000 0.424 23 G N 3.761 112.698 108.800 0.228 0.000 2.617 23 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.686 23 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.686 23 G C 0.104 175.115 174.900 0.184 0.000 1.214 23 G CA -0.017 45.259 45.100 0.293 0.000 0.796 23 G HN 0.944 nan 8.290 nan 0.000 0.654 24 D N 0.352 120.852 120.400 0.167 0.000 2.264 24 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 24 D C 1.519 177.873 176.300 0.091 0.000 0.966 24 D CA 1.312 55.381 54.000 0.115 0.000 0.864 24 D CB -0.232 40.632 40.800 0.105 0.000 0.933 24 D HN 0.592 nan 8.370 nan 0.000 0.499 25 N N 0.579 119.338 118.700 0.098 0.000 2.434 25 N HA -0.119 4.620 4.740 -0.002 0.000 0.196 25 N C 0.283 175.830 175.510 0.061 0.000 1.183 25 N CA 0.209 53.300 53.050 0.069 0.000 0.849 25 N CB 0.145 38.666 38.487 0.058 0.000 0.992 25 N HN 0.151 nan 8.380 nan 0.000 0.460 26 Q N -0.016 119.831 119.800 0.079 0.000 1.692 26 Q HA -0.308 4.031 4.340 -0.002 0.000 0.332 26 Q C -0.757 175.299 176.000 0.093 0.000 0.767 26 Q CA 1.832 57.677 55.803 0.069 0.000 0.934 26 Q CB -1.594 27.159 28.738 0.025 0.000 2.756 26 Q HN 0.734 nan 8.270 nan 0.000 0.655 27 Q N 0.607 120.409 119.800 0.003 0.000 2.150 27 Q HA -0.062 4.277 4.340 -0.002 0.000 0.295 27 Q C -2.562 173.296 176.000 -0.236 0.000 1.014 27 Q CA 0.386 56.137 55.803 -0.087 0.000 0.616 27 Q CB -0.758 28.069 28.738 0.148 0.000 0.797 27 Q HN 0.382 nan 8.270 nan 0.000 0.323 28 P HA 0.482 nan 4.420 nan 0.000 0.278 28 P C -0.695 176.055 177.300 -0.917 0.000 1.238 28 P CA 0.053 62.885 63.100 -0.447 0.000 0.794 28 P CB 0.524 31.981 31.700 -0.406 0.000 0.955 29 F N -0.975 118.828 119.950 -0.245 0.000 2.613 29 F HA 0.399 4.926 4.527 -0.002 0.000 0.314 29 F C 0.503 176.042 175.800 -0.436 0.000 1.075 29 F CA -0.509 57.250 58.000 -0.402 0.000 0.945 29 F CB 1.756 40.366 39.000 -0.650 0.000 1.310 29 F HN 0.020 nan 8.300 nan 0.000 0.467 30 T N 2.261 116.636 114.554 -0.298 0.000 2.771 30 T HA 0.613 4.962 4.350 -0.002 0.000 0.281 30 T C -1.148 173.266 174.700 -0.476 0.000 0.982 30 T CA -0.274 61.669 62.100 -0.262 0.000 0.978 30 T CB 0.216 68.955 68.868 -0.214 0.000 0.930 30 T HN 0.236 nan 8.240 nan 0.000 0.447 31 F N 1.756 121.669 119.950 -0.062 0.000 2.546 31 F HA 0.551 5.077 4.527 -0.002 0.000 0.320 31 F C 0.357 176.084 175.800 -0.123 0.000 1.076 31 F CA -1.255 56.665 58.000 -0.133 0.000 0.928 31 F CB 1.251 40.168 39.000 -0.139 0.000 1.189 31 F HN 0.358 nan 8.300 nan 0.000 0.465 32 I N 4.051 124.563 120.570 -0.096 0.000 2.436 32 I HA 0.070 4.239 4.170 -0.002 0.000 0.289 32 I C -0.575 175.493 176.117 -0.083 0.000 1.083 32 I CA -0.020 61.180 61.300 -0.166 0.000 1.372 32 I CB 0.337 38.065 38.000 -0.453 0.000 1.408 32 I HN 0.307 nan 8.210 nan 0.000 0.516 33 L N 6.883 128.086 121.223 -0.033 0.000 2.295 33 L HA 0.251 4.590 4.340 -0.002 0.000 0.288 33 L C -0.255 176.611 176.870 -0.007 0.000 1.079 33 L CA -0.023 54.833 54.840 0.025 0.000 0.830 33 L CB 0.235 42.421 42.059 0.211 0.000 1.200 33 L HN 0.531 nan 8.230 nan 0.000 0.438 34 D N 1.345 121.720 120.400 -0.041 0.000 2.420 34 D HA 0.113 4.752 4.640 -0.002 0.000 0.255 34 D C 1.205 177.534 176.300 0.048 0.000 1.185 34 D CA -0.435 53.549 54.000 -0.026 0.000 0.904 34 D CB 1.288 42.084 40.800 -0.007 0.000 1.102 34 D HN 0.530 nan 8.370 nan 0.000 0.534 35 T N -0.166 114.405 114.554 0.029 0.000 2.977 35 T HA -0.019 4.330 4.350 -0.002 0.000 0.271 35 T C 1.788 176.717 174.700 0.381 0.000 1.105 35 T CA 0.727 62.927 62.100 0.167 0.000 1.116 35 T CB -0.076 68.766 68.868 -0.043 0.000 0.878 35 T HN 0.326 nan 8.240 nan 0.000 0.509 36 G N 0.952 109.936 108.800 0.306 0.000 2.920 36 G HA2 0.345 4.304 3.960 -0.002 0.000 0.208 36 G HA3 0.345 4.304 3.960 -0.002 0.000 0.208 36 G C 0.515 175.638 174.900 0.372 0.000 1.159 36 G CA 0.258 45.619 45.100 0.436 0.000 0.784 36 G HN 0.813 nan 8.290 nan 0.000 0.535 37 S N -2.424 113.437 115.700 0.269 0.000 2.720 37 S HA 0.733 5.202 4.470 -0.002 0.000 0.287 37 S C -0.211 174.495 174.600 0.176 0.000 1.168 37 S CA -0.079 58.245 58.200 0.206 0.000 0.832 37 S CB 1.889 65.281 63.200 0.321 0.000 1.166 37 S HN 0.717 nan 8.310 nan 0.000 0.493 38 A N 0.479 123.387 122.820 0.147 0.000 2.569 38 A HA 0.554 4.873 4.320 -0.002 0.000 0.284 38 A C -0.473 177.209 177.584 0.162 0.000 0.948 38 A CA -0.497 51.629 52.037 0.148 0.000 1.007 38 A CB -0.753 18.324 19.000 0.128 0.000 1.232 38 A HN 0.694 nan 8.150 nan 0.000 0.530 39 N N -0.351 118.465 118.700 0.193 0.000 2.272 39 N HA 0.604 5.343 4.740 -0.002 0.000 0.305 39 N C -1.156 174.505 175.510 0.252 0.000 1.103 39 N CA -0.527 52.667 53.050 0.240 0.000 0.791 39 N CB 2.326 40.959 38.487 0.244 0.000 1.356 39 N HN 0.194 nan 8.380 nan 0.000 0.486 40 L N 3.411 124.798 121.223 0.273 0.000 2.282 40 L HA 0.642 4.981 4.340 -0.002 0.000 0.288 40 L C -1.156 175.909 176.870 0.325 0.000 1.033 40 L CA -0.652 54.293 54.840 0.176 0.000 0.807 40 L CB -0.057 42.074 42.059 0.119 0.000 1.209 40 L HN 0.639 nan 8.230 nan 0.000 0.423 41 W N 4.905 126.286 121.300 0.135 0.000 2.975 41 W HA 0.836 5.495 4.660 -0.001 0.000 0.342 41 W C -2.080 174.477 176.519 0.064 0.000 1.168 41 W CA -1.161 56.243 57.345 0.098 0.000 1.141 41 W CB 1.298 30.773 29.460 0.025 0.000 1.445 41 W HN 0.447 nan 8.180 nan 0.000 0.560 42 V N 2.908 123.018 119.914 0.326 0.000 2.852 42 V HA 0.328 4.447 4.120 -0.002 0.000 0.300 42 V C -2.234 173.996 176.094 0.226 0.000 1.205 42 V CA -1.847 60.407 62.300 -0.077 0.000 0.940 42 V CB 3.131 34.581 31.823 -0.622 0.000 1.047 42 V HN 0.346 nan 8.190 nan 0.000 0.429 43 P HA 0.198 nan 4.420 nan 0.000 0.271 43 P C -0.494 176.980 177.300 0.290 0.000 1.216 43 P CA 0.288 63.590 63.100 0.335 0.000 0.771 43 P CB 1.277 33.221 31.700 0.406 0.000 0.864 44 S N 1.829 117.661 115.700 0.222 0.000 2.646 44 S HA 0.152 4.621 4.470 -0.002 0.000 0.276 44 S C 1.299 176.012 174.600 0.188 0.000 1.222 44 S CA -0.744 57.596 58.200 0.234 0.000 1.014 44 S CB 0.784 64.077 63.200 0.155 0.000 0.991 44 S HN 0.220 nan 8.310 nan 0.000 0.533 45 V N 3.484 123.489 119.914 0.151 0.000 2.759 45 V HA -0.003 4.116 4.120 -0.002 0.000 0.256 45 V C 1.743 177.890 176.094 0.088 0.000 1.080 45 V CA 1.735 64.092 62.300 0.095 0.000 1.101 45 V CB -0.521 31.322 31.823 0.035 0.000 0.698 45 V HN 0.858 nan 8.190 nan 0.000 0.477 46 K N -0.827 119.643 120.400 0.117 0.000 2.525 46 K HA 0.050 4.369 4.320 -0.002 0.000 0.192 46 K C 0.780 177.448 176.600 0.115 0.000 1.029 46 K CA -0.069 56.291 56.287 0.123 0.000 1.029 46 K CB -0.318 32.295 32.500 0.189 0.000 0.814 46 K HN 0.483 nan 8.250 nan 0.000 0.503 47 c N 1.984 120.649 118.600 0.107 0.000 2.634 47 c HA 0.027 4.596 4.570 -0.002 0.000 0.418 47 c C 1.867 176.000 174.090 0.071 0.000 1.373 47 c CA 0.281 56.664 56.329 0.090 0.000 1.756 47 c CB -0.191 42.385 42.510 0.109 0.000 2.589 47 c HN 0.632 nan 8.230 nan 0.000 0.602 48 T N 1.387 115.976 114.554 0.058 0.000 3.040 48 T HA 0.193 4.542 4.350 -0.002 0.000 0.266 48 T C 0.472 175.196 174.700 0.040 0.000 1.005 48 T CA -0.015 62.111 62.100 0.044 0.000 0.906 48 T CB -0.020 68.870 68.868 0.037 0.000 1.082 48 T HN 0.634 nan 8.240 nan 0.000 0.531 49 T N 1.126 115.710 114.554 0.050 0.000 2.925 49 T HA 0.683 5.032 4.350 -0.002 0.000 0.285 49 T C 1.538 176.275 174.700 0.062 0.000 1.021 49 T CA -0.060 62.070 62.100 0.050 0.000 1.042 49 T CB 1.382 70.279 68.868 0.048 0.000 1.037 49 T HN 0.202 nan 8.240 nan 0.000 0.481 50 A N 2.558 125.409 122.820 0.052 0.000 1.917 50 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 50 A C 2.344 179.960 177.584 0.054 0.000 1.182 50 A CA 2.328 54.390 52.037 0.042 0.000 0.633 50 A CB -1.289 17.730 19.000 0.031 0.000 0.819 50 A HN 0.932 nan 8.150 nan 0.000 0.448 51 G N -1.379 107.488 108.800 0.112 0.000 2.448 51 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 51 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 51 G C 1.357 176.323 174.900 0.109 0.000 1.127 51 G CA 1.216 46.413 45.100 0.162 0.000 0.766 51 G HN 0.545 nan 8.290 nan 0.000 0.552 52 c N 0.098 118.797 118.600 0.165 0.000 2.491 52 c HA 0.211 4.780 4.570 -0.002 0.000 0.277 52 c C 2.623 176.719 174.090 0.010 0.000 1.455 52 c CA -0.077 56.331 56.329 0.132 0.000 1.758 52 c CB -1.258 41.349 42.510 0.163 0.000 1.745 52 c HN 0.529 nan 8.230 nan 0.000 0.558 53 L N 1.728 122.938 121.223 -0.021 0.000 2.042 53 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 53 L C 2.601 179.417 176.870 -0.090 0.000 1.076 53 L CA 2.248 57.062 54.840 -0.044 0.000 0.749 53 L CB -0.255 41.779 42.059 -0.042 0.000 0.893 53 L HN 0.482 nan 8.230 nan 0.000 0.432 54 T N -3.466 111.000 114.554 -0.147 0.000 3.144 54 T HA 0.140 4.489 4.350 -0.002 0.000 0.249 54 T C 0.505 175.044 174.700 -0.268 0.000 1.089 54 T CA -0.452 61.530 62.100 -0.197 0.000 0.989 54 T CB -0.079 68.661 68.868 -0.214 0.000 0.992 54 T HN 0.007 nan 8.240 nan 0.000 0.540 55 K N 1.501 121.766 120.400 -0.225 0.000 2.118 55 K HA 0.371 4.690 4.320 -0.002 0.000 0.254 55 K C -0.607 175.891 176.600 -0.171 0.000 0.961 55 K CA -0.710 55.442 56.287 -0.225 0.000 0.876 55 K CB 0.996 33.425 32.500 -0.118 0.000 1.077 55 K HN 0.417 nan 8.250 nan 0.000 0.440 56 H N 0.913 119.925 119.070 -0.096 0.000 2.886 56 H HA 0.167 4.722 4.556 -0.002 0.000 0.329 56 H C -0.109 175.286 175.328 0.112 0.000 1.044 56 H CA 0.160 56.133 56.048 -0.124 0.000 1.456 56 H CB 0.392 29.922 29.762 -0.387 0.000 1.464 56 H HN 0.136 nan 8.280 nan 0.000 0.573 57 L N 3.034 124.407 121.223 0.250 0.000 2.333 57 L HA 0.299 4.638 4.340 -0.002 0.000 0.269 57 L C -0.830 176.315 176.870 0.458 0.000 1.010 57 L CA -1.164 53.891 54.840 0.359 0.000 0.818 57 L CB 1.270 43.444 42.059 0.192 0.000 1.306 57 L HN 0.560 nan 8.230 nan 0.000 0.430 58 Y N 1.454 121.986 120.300 0.388 0.000 2.328 58 Y HA 0.339 4.888 4.550 -0.002 0.000 0.337 58 Y C -0.721 175.300 175.900 0.202 0.000 1.008 58 Y CA -0.739 57.591 58.100 0.383 0.000 1.129 58 Y CB 1.172 39.799 38.460 0.277 0.000 1.185 58 Y HN 0.434 nan 8.280 nan 0.000 0.476 59 D N 3.883 123.988 120.400 -0.491 0.000 2.461 59 D HA 0.138 4.777 4.640 -0.002 0.000 0.240 59 D C 0.638 176.470 176.300 -0.780 0.000 1.094 59 D CA 0.050 53.755 54.000 -0.492 0.000 0.868 59 D CB 1.282 41.964 40.800 -0.197 0.000 1.062 59 D HN 0.732 nan 8.370 nan 0.000 0.530 60 S N 1.663 116.798 115.700 -0.940 0.000 2.399 60 S HA -0.230 4.239 4.470 -0.002 0.000 0.231 60 S C 1.971 176.271 174.600 -0.500 0.000 1.022 60 S CA 1.316 58.991 58.200 -0.875 0.000 0.983 60 S CB -0.357 62.022 63.200 -1.369 0.000 0.803 60 S HN 0.440 nan 8.310 nan 0.000 0.480 61 S N 2.309 117.802 115.700 -0.345 0.000 2.442 61 S HA -0.031 4.438 4.470 -0.002 0.000 0.236 61 S C 1.462 176.013 174.600 -0.082 0.000 1.007 61 S CA 0.565 58.668 58.200 -0.162 0.000 0.965 61 S CB -0.494 62.639 63.200 -0.112 0.000 0.773 61 S HN 0.504 nan 8.310 nan 0.000 0.504 62 K N 1.220 121.564 120.400 -0.094 0.000 2.476 62 K HA 0.283 4.602 4.320 -0.002 0.000 0.196 62 K C -0.019 176.595 176.600 0.022 0.000 1.025 62 K CA 0.030 56.299 56.287 -0.030 0.000 1.138 62 K CB 0.157 32.636 32.500 -0.035 0.000 0.860 62 K HN 0.278 nan 8.250 nan 0.000 0.515 63 S N 0.439 116.167 115.700 0.048 0.000 2.659 63 S HA 0.308 4.777 4.470 -0.002 0.000 0.312 63 S C 0.704 175.405 174.600 0.168 0.000 1.114 63 S CA -0.683 57.600 58.200 0.139 0.000 1.063 63 S CB 1.081 64.424 63.200 0.238 0.000 0.996 63 S HN 0.158 nan 8.310 nan 0.000 0.478 64 R N 1.229 121.813 120.500 0.140 0.000 2.148 64 R HA -0.028 4.311 4.340 -0.002 0.000 0.223 64 R C 1.813 178.207 176.300 0.157 0.000 1.088 64 R CA 1.670 57.848 56.100 0.131 0.000 0.985 64 R CB -0.249 30.107 30.300 0.092 0.000 0.880 64 R HN 0.735 nan 8.270 nan 0.000 0.451 65 T N -2.594 112.069 114.554 0.181 0.000 3.129 65 T HA -0.042 4.307 4.350 -0.002 0.000 0.251 65 T C 0.452 175.289 174.700 0.227 0.000 1.117 65 T CA -0.282 61.922 62.100 0.173 0.000 1.034 65 T CB -0.301 68.661 68.868 0.157 0.000 0.968 65 T HN 0.153 nan 8.240 nan 0.000 0.526 66 Y N 2.815 123.217 120.300 0.170 0.000 2.610 66 Y HA 0.269 4.818 4.550 -0.002 0.000 0.332 66 Y C -0.117 175.867 175.900 0.139 0.000 1.201 66 Y CA -0.453 57.771 58.100 0.207 0.000 1.465 66 Y CB 0.324 38.925 38.460 0.235 0.000 1.283 66 Y HN 0.213 nan 8.280 nan 0.000 0.563 67 E N 6.126 125.978 120.200 -0.580 0.000 2.255 67 E HA 0.179 4.528 4.350 -0.002 0.000 0.256 67 E C -1.058 175.064 176.600 -0.797 0.000 0.887 67 E CA -1.029 55.046 56.400 -0.542 0.000 0.782 67 E CB 1.481 31.048 29.700 -0.222 0.000 1.214 67 E HN 0.565 nan 8.360 nan 0.000 0.417 68 K N 2.065 122.023 120.400 -0.737 0.000 2.440 68 K HA -0.087 4.232 4.320 -0.002 0.000 0.270 68 K C -0.054 176.445 176.600 -0.168 0.000 0.980 68 K CA 0.883 56.954 56.287 -0.360 0.000 0.953 68 K CB 0.558 33.011 32.500 -0.078 0.000 0.925 68 K HN 0.549 nan 8.250 nan 0.000 0.497 69 D N 0.516 120.894 120.400 -0.036 0.000 2.757 69 D HA 0.082 4.721 4.640 -0.002 0.000 0.142 69 D C 0.698 177.028 176.300 0.049 0.000 1.491 69 D CA 1.047 55.047 54.000 -0.000 0.000 1.531 69 D CB -0.190 40.616 40.800 0.010 0.000 1.709 69 D HN 0.712 nan 8.370 nan 0.000 0.246 70 G N 0.584 109.470 108.800 0.144 0.000 2.175 70 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 70 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 70 G C 0.333 175.293 174.900 0.099 0.000 0.982 70 G CA 0.723 45.852 45.100 0.049 0.000 0.641 70 G HN 0.514 nan 8.290 nan 0.000 0.527 71 T N 1.939 116.598 114.554 0.174 0.000 2.871 71 T HA 0.336 4.685 4.350 -0.002 0.000 0.296 71 T C 0.756 175.573 174.700 0.195 0.000 0.998 71 T CA 0.574 62.786 62.100 0.186 0.000 1.162 71 T CB 0.830 69.858 68.868 0.266 0.000 0.947 71 T HN 0.424 nan 8.240 nan 0.000 0.536 72 K N 2.172 122.636 120.400 0.106 0.000 2.326 72 K HA 0.468 4.787 4.320 -0.002 0.000 0.275 72 K C -0.384 176.197 176.600 -0.030 0.000 1.018 72 K CA -0.432 55.884 56.287 0.048 0.000 0.962 72 K CB 0.661 33.176 32.500 0.026 0.000 0.953 72 K HN 0.368 nan 8.250 nan 0.000 0.475 73 V N 0.551 120.372 119.914 -0.154 0.000 2.971 73 V HA 0.401 4.520 4.120 -0.002 0.000 0.309 73 V C -0.936 175.017 176.094 -0.234 0.000 1.130 73 V CA -1.064 61.091 62.300 -0.242 0.000 0.964 73 V CB 1.877 33.362 31.823 -0.563 0.000 1.029 73 V HN 0.801 nan 8.190 nan 0.000 0.427 74 E N 2.156 122.235 120.200 -0.202 0.000 2.222 74 E HA 0.707 5.056 4.350 -0.002 0.000 0.267 74 E C -1.571 174.878 176.600 -0.251 0.000 0.884 74 E CA -0.998 55.272 56.400 -0.218 0.000 0.764 74 E CB 2.072 31.681 29.700 -0.153 0.000 1.169 74 E HN 0.683 nan 8.360 nan 0.000 0.413 75 M N 4.262 123.664 119.600 -0.329 0.000 2.078 75 M HA 0.379 4.858 4.480 -0.002 0.000 0.320 75 M C -1.668 174.347 176.300 -0.476 0.000 0.969 75 M CA -0.565 54.491 55.300 -0.407 0.000 0.929 75 M CB 1.078 33.418 32.600 -0.432 0.000 1.504 75 M HN 0.324 nan 8.290 nan 0.000 0.419 76 N N 4.469 122.885 118.700 -0.472 0.000 2.430 76 N HA 0.450 5.189 4.740 -0.002 0.000 0.292 76 N C -1.546 173.657 175.510 -0.513 0.000 1.051 76 N CA -0.103 52.740 53.050 -0.345 0.000 0.917 76 N CB 1.266 39.649 38.487 -0.173 0.000 1.164 76 N HN 0.537 nan 8.380 nan 0.000 0.484 77 Y N -0.831 119.488 120.300 0.032 0.000 2.605 77 Y HA 0.221 4.770 4.550 -0.001 0.000 0.343 77 Y C 1.556 177.529 175.900 0.122 0.000 1.036 77 Y CA -1.032 57.135 58.100 0.112 0.000 1.065 77 Y CB 0.833 39.406 38.460 0.187 0.000 1.288 77 Y HN 0.090 nan 8.280 nan 0.000 0.481 78 V N -0.231 119.861 119.914 0.297 0.000 2.392 78 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 78 V C 1.293 177.509 176.094 0.203 0.000 1.059 78 V CA 2.574 64.986 62.300 0.187 0.000 1.051 78 V CB -0.648 31.264 31.823 0.148 0.000 0.658 78 V HN 0.827 nan 8.190 nan 0.000 0.455 79 S N -0.844 115.027 115.700 0.286 0.000 2.575 79 S HA 0.496 4.965 4.470 -0.002 0.000 0.215 79 S C 0.667 175.483 174.600 0.360 0.000 0.966 79 S CA 0.642 58.996 58.200 0.258 0.000 0.911 79 S CB 0.498 63.827 63.200 0.213 0.000 0.780 79 S HN 0.896 nan 8.310 nan 0.000 0.514 80 G N -0.061 109.011 108.800 0.454 0.000 2.356 80 G HA2 0.333 4.292 3.960 -0.002 0.000 0.288 80 G HA3 0.333 4.292 3.960 -0.002 0.000 0.288 80 G C -1.398 173.691 174.900 0.316 0.000 1.302 80 G CA -0.771 44.600 45.100 0.452 0.000 0.887 80 G HN 0.031 nan 8.290 nan 0.000 0.521 81 T N -0.796 113.842 114.554 0.140 0.000 2.900 81 T HA 0.735 5.084 4.350 -0.002 0.000 0.295 81 T C -1.281 173.264 174.700 -0.259 0.000 1.044 81 T CA -0.434 61.617 62.100 -0.082 0.000 0.995 81 T CB 2.089 70.921 68.868 -0.060 0.000 1.072 81 T HN 1.171 nan 8.240 nan 0.000 0.473 82 V N 2.731 122.396 119.914 -0.415 0.000 2.711 82 V HA 0.716 4.835 4.120 -0.002 0.000 0.304 82 V C -0.804 174.985 176.094 -0.509 0.000 1.097 82 V CA -0.563 61.366 62.300 -0.619 0.000 0.906 82 V CB 2.222 33.334 31.823 -1.185 0.000 1.015 82 V HN 1.082 nan 8.190 nan 0.000 0.427 83 S N 3.717 119.178 115.700 -0.397 0.000 2.599 83 S HA 1.037 5.506 4.470 -0.002 0.000 0.294 83 S C -0.161 174.275 174.600 -0.274 0.000 1.094 83 S CA 0.123 58.142 58.200 -0.301 0.000 0.931 83 S CB 2.433 65.521 63.200 -0.187 0.000 1.093 83 S HN 1.614 nan 8.310 nan 0.000 0.488 84 G N 0.553 109.211 108.800 -0.236 0.000 2.565 84 G HA2 0.557 4.516 3.960 -0.002 0.000 0.142 84 G HA3 0.557 4.516 3.960 -0.002 0.000 0.142 84 G C -1.579 173.265 174.900 -0.094 0.000 1.181 84 G CA -0.191 44.787 45.100 -0.203 0.000 1.066 84 G HN 1.488 nan 8.290 nan 0.000 0.530 85 F N -1.727 118.114 119.950 -0.181 0.000 2.668 85 F HA 0.837 5.363 4.527 -0.001 0.000 0.309 85 F C -1.361 174.307 175.800 -0.220 0.000 1.117 85 F CA -1.880 56.011 58.000 -0.182 0.000 0.951 85 F CB 0.963 39.933 39.000 -0.050 0.000 1.323 85 F HN 0.359 nan 8.300 nan 0.000 0.451 86 F N 1.393 121.405 119.950 0.104 0.000 2.418 86 F HA 0.644 5.170 4.527 -0.002 0.000 0.341 86 F C 0.587 176.347 175.800 -0.066 0.000 1.120 86 F CA 0.252 58.206 58.000 -0.077 0.000 1.232 86 F CB 1.451 40.403 39.000 -0.080 0.000 1.175 86 F HN 0.612 nan 8.300 nan 0.000 0.569 87 S N 1.428 117.033 115.700 -0.158 0.000 2.651 87 S HA 0.614 5.083 4.470 -0.002 0.000 0.279 87 S C -1.316 172.987 174.600 -0.494 0.000 1.148 87 S CA -1.060 56.982 58.200 -0.263 0.000 0.837 87 S CB 2.545 65.647 63.200 -0.163 0.000 1.138 87 S HN 0.517 nan 8.310 nan 0.000 0.478 88 K N 0.756 120.999 120.400 -0.261 0.000 2.422 88 K HA 0.703 5.022 4.320 -0.002 0.000 0.251 88 K C -2.038 174.675 176.600 0.188 0.000 0.933 88 K CA -0.406 55.837 56.287 -0.073 0.000 0.798 88 K CB 1.589 34.032 32.500 -0.094 0.000 1.238 88 K HN 0.602 nan 8.250 nan 0.000 0.428 89 D N 2.017 122.643 120.400 0.377 0.000 2.755 89 D HA 0.104 4.743 4.640 -0.002 0.000 0.277 89 D C -1.767 174.713 176.300 0.300 0.000 1.261 89 D CA -0.628 53.616 54.000 0.406 0.000 0.759 89 D CB 1.014 42.189 40.800 0.627 0.000 1.279 89 D HN 0.423 nan 8.370 nan 0.000 0.420 90 L N 1.653 123.009 121.223 0.223 0.000 2.562 90 L HA 0.278 4.617 4.340 -0.002 0.000 0.271 90 L C -0.656 176.271 176.870 0.096 0.000 1.167 90 L CA 0.307 55.234 54.840 0.145 0.000 0.917 90 L CB 0.189 42.321 42.059 0.122 0.000 1.187 90 L HN 0.176 nan 8.230 nan 0.000 0.482 91 V N 4.674 124.621 119.914 0.055 0.000 2.472 91 V HA 0.489 4.608 4.120 -0.002 0.000 0.290 91 V C 0.266 176.322 176.094 -0.063 0.000 1.037 91 V CA -0.476 61.792 62.300 -0.053 0.000 0.908 91 V CB 1.677 33.420 31.823 -0.134 0.000 0.985 91 V HN 0.834 nan 8.190 nan 0.000 0.454 92 T N 4.282 118.801 114.554 -0.058 0.000 2.809 92 T HA 0.578 4.927 4.350 -0.002 0.000 0.284 92 T C -0.553 174.108 174.700 -0.065 0.000 0.992 92 T CA -0.449 61.625 62.100 -0.044 0.000 0.957 92 T CB 1.429 70.299 68.868 0.003 0.000 0.942 92 T HN 0.644 nan 8.240 nan 0.000 0.439 93 V N 0.811 120.674 119.914 -0.087 0.000 2.483 93 V HA 0.965 5.084 4.120 -0.002 0.000 0.297 93 V C 0.746 176.815 176.094 -0.042 0.000 1.027 93 V CA -0.063 62.185 62.300 -0.087 0.000 0.855 93 V CB 0.459 32.184 31.823 -0.163 0.000 0.995 93 V HN 1.183 nan 8.190 nan 0.000 0.424 94 G N 5.572 114.369 108.800 -0.005 0.000 2.574 94 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.286 94 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.286 94 G C 0.155 175.064 174.900 0.016 0.000 1.212 94 G CA 0.806 45.919 45.100 0.021 0.000 0.979 94 G HN 1.742 nan 8.290 nan 0.000 0.557 95 N N 0.183 118.893 118.700 0.017 0.000 2.321 95 N HA 0.491 5.230 4.740 -0.002 0.000 0.242 95 N C 0.231 175.744 175.510 0.004 0.000 1.141 95 N CA -0.190 52.867 53.050 0.013 0.000 0.864 95 N CB 0.339 38.837 38.487 0.018 0.000 1.100 95 N HN 0.575 nan 8.380 nan 0.000 0.510 96 L N 0.554 121.772 121.223 -0.007 0.000 2.357 96 L HA 0.601 4.940 4.340 -0.002 0.000 0.273 96 L C -0.025 176.827 176.870 -0.029 0.000 1.080 96 L CA -0.589 54.240 54.840 -0.018 0.000 0.803 96 L CB 1.308 43.349 42.059 -0.030 0.000 1.174 96 L HN 0.189 nan 8.230 nan 0.000 0.443 97 S N 2.981 118.667 115.700 -0.024 0.000 2.550 97 S HA 0.865 5.334 4.470 -0.002 0.000 0.270 97 S C -0.931 173.661 174.600 -0.013 0.000 1.145 97 S CA -0.955 57.231 58.200 -0.023 0.000 0.852 97 S CB 2.159 65.360 63.200 0.003 0.000 1.119 97 S HN 0.657 nan 8.310 nan 0.000 0.465 98 L N -2.408 118.811 121.223 -0.006 0.000 2.518 98 L HA 0.785 5.124 4.340 -0.002 0.000 0.257 98 L C -3.475 173.451 176.870 0.093 0.000 0.980 98 L CA -2.594 52.267 54.840 0.035 0.000 0.837 98 L CB 1.835 43.910 42.059 0.026 0.000 1.410 98 L HN 0.312 nan 8.230 nan 0.000 0.410 99 P HA 0.211 nan 4.420 nan 0.000 0.266 99 P C -1.763 175.674 177.300 0.227 0.000 1.215 99 P CA 0.648 63.835 63.100 0.146 0.000 0.763 99 P CB -0.021 31.733 31.700 0.091 0.000 0.806 100 Y N 2.158 122.509 120.300 0.085 0.000 2.504 100 Y HA 0.389 4.938 4.550 -0.001 0.000 0.344 100 Y C -0.032 175.971 175.900 0.173 0.000 1.023 100 Y CA -1.258 56.898 58.100 0.093 0.000 1.020 100 Y CB 2.142 40.646 38.460 0.073 0.000 1.282 100 Y HN 0.126 nan 8.280 nan 0.000 0.454 101 K N 5.410 125.595 120.400 -0.359 0.000 2.234 101 K HA 0.527 4.846 4.320 -0.002 0.000 0.282 101 K C -1.478 175.092 176.600 -0.049 0.000 1.039 101 K CA -0.168 55.966 56.287 -0.254 0.000 0.928 101 K CB 0.484 32.743 32.500 -0.401 0.000 1.039 101 K HN 0.550 nan 8.250 nan 0.000 0.470 102 F N 1.626 121.636 119.950 0.100 0.000 2.789 102 F HA 0.540 5.066 4.527 -0.001 0.000 0.319 102 F C -1.446 174.458 175.800 0.174 0.000 1.168 102 F CA -1.356 56.744 58.000 0.168 0.000 0.934 102 F CB 0.693 39.752 39.000 0.098 0.000 1.375 102 F HN 0.182 nan 8.300 nan 0.000 0.480 103 I N 1.364 122.109 120.570 0.292 0.000 2.354 103 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 103 I C -0.651 175.522 176.117 0.094 0.000 0.989 103 I CA -0.545 60.720 61.300 -0.058 0.000 1.188 103 I CB 1.722 39.609 38.000 -0.189 0.000 1.342 103 I HN 0.560 nan 8.210 nan 0.000 0.457 104 E N 5.467 125.514 120.200 -0.254 0.000 2.044 104 E HA 0.258 4.607 4.350 -0.002 0.000 0.282 104 E C -0.900 175.452 176.600 -0.413 0.000 1.031 104 E CA -0.453 55.787 56.400 -0.266 0.000 0.824 104 E CB 1.516 30.842 29.700 -0.622 0.000 1.076 104 E HN 0.300 nan 8.360 nan 0.000 0.395 105 V N 5.628 125.455 119.914 -0.146 0.000 2.530 105 V HA 0.064 4.183 4.120 -0.002 0.000 0.282 105 V C 1.130 177.155 176.094 -0.114 0.000 1.048 105 V CA 0.263 62.431 62.300 -0.221 0.000 0.997 105 V CB 0.758 32.396 31.823 -0.308 0.000 0.987 105 V HN 0.640 nan 8.190 nan 0.000 0.477 106 I N -0.281 120.225 120.570 -0.108 0.000 4.154 106 I HA 0.515 4.684 4.170 -0.002 0.000 0.334 106 I C 0.109 176.217 176.117 -0.016 0.000 1.371 106 I CA 0.201 61.502 61.300 0.001 0.000 1.110 106 I CB 0.877 38.937 38.000 0.101 0.000 1.085 106 I HN 0.475 nan 8.210 nan 0.000 0.398 107 D N 1.921 122.268 120.400 -0.088 0.000 2.602 107 D HA 0.236 4.875 4.640 -0.002 0.000 0.245 107 D C 0.311 176.520 176.300 -0.152 0.000 1.325 107 D CA 0.007 53.958 54.000 -0.082 0.000 0.952 107 D CB 1.988 42.746 40.800 -0.070 0.000 1.317 107 D HN 0.216 nan 8.370 nan 0.000 0.577 108 T N 0.269 114.768 114.554 -0.092 0.000 3.084 108 T HA 0.125 4.474 4.350 -0.002 0.000 0.270 108 T C 1.037 175.756 174.700 0.032 0.000 1.008 108 T CA -0.316 61.720 62.100 -0.107 0.000 0.900 108 T CB 0.014 68.829 68.868 -0.088 0.000 1.084 108 T HN 0.084 nan 8.240 nan 0.000 0.538 109 N N 2.215 120.930 118.700 0.025 0.000 2.364 109 N HA 0.011 4.750 4.740 -0.002 0.000 0.183 109 N C 1.889 177.439 175.510 0.066 0.000 1.022 109 N CA 1.240 54.321 53.050 0.051 0.000 0.883 109 N CB -0.532 37.972 38.487 0.028 0.000 0.965 109 N HN 0.676 nan 8.380 nan 0.000 0.438 110 G N -1.802 107.031 108.800 0.055 0.000 3.026 110 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.208 110 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.208 110 G C 0.356 175.381 174.900 0.208 0.000 1.169 110 G CA -0.152 44.998 45.100 0.083 0.000 0.788 110 G HN 0.186 nan 8.290 nan 0.000 0.533 111 F N 1.100 121.048 119.950 -0.003 0.000 2.764 111 F HA 0.410 4.936 4.527 -0.001 0.000 0.310 111 F C -0.003 175.856 175.800 0.098 0.000 1.124 111 F CA -1.260 56.761 58.000 0.036 0.000 1.252 111 F CB 0.515 39.482 39.000 -0.056 0.000 1.010 111 F HN -0.066 nan 8.300 nan 0.000 0.518 112 E N 1.055 121.325 120.200 0.116 0.000 2.212 112 E HA 0.339 4.688 4.350 -0.002 0.000 0.270 112 E C -1.481 175.131 176.600 0.020 0.000 0.956 112 E CA -1.617 54.809 56.400 0.044 0.000 0.825 112 E CB 0.693 30.431 29.700 0.063 0.000 1.167 112 E HN 0.042 nan 8.360 nan 0.000 0.400 113 P HA 0.028 nan 4.420 nan 0.000 0.241 113 P C 0.833 178.108 177.300 -0.043 0.000 1.191 113 P CA 0.462 63.554 63.100 -0.012 0.000 0.771 113 P CB 0.331 32.025 31.700 -0.010 0.000 0.929 114 T N -0.266 114.228 114.554 -0.099 0.000 2.652 114 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 114 T C 1.601 176.225 174.700 -0.127 0.000 1.039 114 T CA 1.350 63.369 62.100 -0.135 0.000 1.153 114 T CB -0.907 67.782 68.868 -0.298 0.000 0.863 114 T HN 0.058 nan 8.240 nan 0.000 0.428 115 Y N 1.813 121.899 120.300 -0.357 0.000 2.181 115 Y HA -0.138 4.411 4.550 -0.001 0.000 0.288 115 Y C 2.711 178.452 175.900 -0.265 0.000 1.146 115 Y CA 1.196 59.091 58.100 -0.342 0.000 1.164 115 Y CB -0.804 37.611 38.460 -0.075 0.000 0.982 115 Y HN 0.150 nan 8.280 nan 0.000 0.515 116 T N -0.161 114.313 114.554 -0.134 0.000 2.951 116 T HA -0.030 4.319 4.350 -0.002 0.000 0.268 116 T C 1.964 176.575 174.700 -0.148 0.000 1.073 116 T CA 1.014 63.014 62.100 -0.166 0.000 1.134 116 T CB -0.437 68.396 68.868 -0.059 0.000 0.884 116 T HN 0.401 nan 8.240 nan 0.000 0.479 117 A N 0.997 123.759 122.820 -0.097 0.000 2.167 117 A HA 0.288 4.607 4.320 -0.002 0.000 0.214 117 A C 1.321 178.914 177.584 0.015 0.000 1.151 117 A CA 0.183 52.202 52.037 -0.031 0.000 0.735 117 A CB 0.066 19.065 19.000 -0.001 0.000 0.802 117 A HN 0.389 nan 8.150 nan 0.000 0.467 118 S N -1.267 114.379 115.700 -0.089 0.000 2.664 118 S HA 0.431 4.900 4.470 -0.002 0.000 0.304 118 S C 0.895 175.293 174.600 -0.337 0.000 1.099 118 S CA 0.109 58.288 58.200 -0.035 0.000 1.003 118 S CB 1.608 64.858 63.200 0.084 0.000 1.092 118 S HN 0.473 nan 8.310 nan 0.000 0.525 119 T N -1.273 113.024 114.554 -0.428 0.000 3.092 119 T HA 0.287 4.636 4.350 -0.002 0.000 0.258 119 T C 0.201 174.470 174.700 -0.718 0.000 1.031 119 T CA -0.461 61.280 62.100 -0.597 0.000 0.925 119 T CB -0.822 67.645 68.868 -0.669 0.000 1.036 119 T HN 0.493 nan 8.240 nan 0.000 0.544 120 F N 0.795 120.200 119.950 -0.909 0.000 2.389 120 F HA 0.610 5.136 4.527 -0.002 0.000 0.337 120 F C 0.577 176.092 175.800 -0.476 0.000 1.112 120 F CA -1.167 56.305 58.000 -0.880 0.000 1.192 120 F CB 0.716 39.112 39.000 -1.007 0.000 1.185 120 F HN -0.226 nan 8.300 nan 0.000 0.552 121 D N 1.491 121.714 120.400 -0.296 0.000 2.269 121 D HA 0.209 4.848 4.640 -0.002 0.000 0.220 121 D C 0.891 177.114 176.300 -0.128 0.000 0.962 121 D CA 1.129 55.023 54.000 -0.177 0.000 0.884 121 D CB 0.350 41.116 40.800 -0.056 0.000 1.023 121 D HN 0.758 nan 8.370 nan 0.000 0.484 122 G N -0.311 108.236 108.800 -0.422 0.000 2.975 122 G HA2 0.659 4.618 3.960 -0.002 0.000 0.291 122 G HA3 0.659 4.618 3.960 -0.002 0.000 0.291 122 G C -1.432 173.119 174.900 -0.581 0.000 1.334 122 G CA -0.571 43.953 45.100 -0.959 0.000 0.843 122 G HN -0.001 nan 8.290 nan 0.000 0.548 123 I N 0.362 120.451 120.570 -0.802 0.000 2.533 123 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 123 I C -1.127 174.883 176.117 -0.179 0.000 1.056 123 I CA -0.542 60.552 61.300 -0.344 0.000 1.057 123 I CB 2.451 40.249 38.000 -0.337 0.000 1.240 123 I HN 0.230 nan 8.210 nan 0.000 0.423 124 L N 5.749 126.863 121.223 -0.180 0.000 2.277 124 L HA 0.602 4.941 4.340 -0.002 0.000 0.284 124 L C 0.511 177.291 176.870 -0.150 0.000 1.028 124 L CA -0.303 54.339 54.840 -0.330 0.000 0.835 124 L CB 0.944 42.593 42.059 -0.683 0.000 1.215 124 L HN 0.748 nan 8.230 nan 0.000 0.425 125 G N 4.578 113.358 108.800 -0.034 0.000 2.442 125 G HA2 0.359 4.318 3.960 -0.002 0.000 0.249 125 G HA3 0.359 4.318 3.960 -0.002 0.000 0.249 125 G C 0.030 174.928 174.900 -0.004 0.000 1.263 125 G CA -0.363 44.766 45.100 0.048 0.000 0.846 125 G HN 0.717 nan 8.290 nan 0.000 0.555 126 L N 2.729 123.975 121.223 0.039 0.000 3.289 126 L HA 0.297 4.636 4.340 -0.002 0.000 0.291 126 L C 1.424 178.558 176.870 0.440 0.000 1.279 126 L CA -0.394 54.457 54.840 0.018 0.000 1.025 126 L CB 0.413 42.225 42.059 -0.410 0.000 1.413 126 L HN 0.691 nan 8.230 nan 0.000 0.593 127 G N -0.786 108.265 108.800 0.418 0.000 2.630 127 G HA2 0.274 4.233 3.960 -0.002 0.000 0.223 127 G HA3 0.274 4.233 3.960 -0.002 0.000 0.223 127 G C -1.381 173.710 174.900 0.317 0.000 1.434 127 G CA -0.268 45.135 45.100 0.504 0.000 1.057 127 G HN 0.025 nan 8.290 nan 0.000 0.570 128 W N -1.069 120.284 121.300 0.089 0.000 2.578 128 W HA 0.552 5.211 4.660 -0.002 0.000 0.353 128 W C 1.500 178.043 176.519 0.039 0.000 1.088 128 W CA -0.756 56.633 57.345 0.074 0.000 1.235 128 W CB 1.894 31.287 29.460 -0.111 0.000 1.362 128 W HN 0.484 nan 8.180 nan 0.000 0.592 129 K N 0.293 120.866 120.400 0.289 0.000 2.152 129 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 129 K C 0.805 177.469 176.600 0.107 0.000 1.048 129 K CA 1.942 58.320 56.287 0.151 0.000 0.933 129 K CB -0.007 32.568 32.500 0.125 0.000 0.721 129 K HN 0.435 nan 8.250 nan 0.000 0.447 130 D N 0.554 121.025 120.400 0.117 0.000 2.312 130 D HA -0.107 4.532 4.640 -0.002 0.000 0.211 130 D C 1.550 177.851 176.300 0.002 0.000 0.964 130 D CA 0.459 54.485 54.000 0.044 0.000 0.877 130 D CB 0.137 40.951 40.800 0.023 0.000 0.924 130 D HN 0.159 nan 8.370 nan 0.000 0.515 131 L N 0.560 121.780 121.223 -0.004 0.000 2.418 131 L HA 0.047 4.386 4.340 -0.002 0.000 0.218 131 L C 0.855 177.708 176.870 -0.029 0.000 1.125 131 L CA 0.313 55.103 54.840 -0.084 0.000 0.835 131 L CB -0.260 41.696 42.059 -0.172 0.000 0.953 131 L HN -0.144 nan 8.230 nan 0.000 0.454 132 S N -0.319 115.394 115.700 0.022 0.000 2.617 132 S HA 0.372 4.841 4.470 -0.002 0.000 0.269 132 S C 0.135 174.757 174.600 0.036 0.000 1.292 132 S CA -0.814 57.413 58.200 0.045 0.000 1.010 132 S CB 0.776 64.014 63.200 0.063 0.000 0.944 132 S HN 0.054 nan 8.310 nan 0.000 0.536 133 I N 1.567 122.178 120.570 0.070 0.000 2.440 133 I HA 0.463 4.632 4.170 -0.002 0.000 0.294 133 I C 1.562 177.775 176.117 0.160 0.000 0.995 133 I CA 0.541 61.903 61.300 0.103 0.000 1.306 133 I CB -0.050 38.016 38.000 0.109 0.000 1.407 133 I HN 1.166 nan 8.210 nan 0.000 0.501 134 G N 4.826 113.670 108.800 0.073 0.000 2.143 134 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 134 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 134 G C 0.420 175.211 174.900 -0.182 0.000 0.991 134 G CA 0.515 45.540 45.100 -0.127 0.000 0.689 134 G HN 1.328 nan 8.290 nan 0.000 0.522 135 S N -3.336 112.317 115.700 -0.079 0.000 3.247 135 S HA -0.105 4.364 4.470 -0.002 0.000 0.341 135 S C 0.336 174.875 174.600 -0.102 0.000 0.924 135 S CA 0.624 58.784 58.200 -0.066 0.000 1.323 135 S CB -1.967 61.200 63.200 -0.055 0.000 0.918 135 S HN 1.758 nan 8.310 nan 0.000 0.523 136 V N 2.176 122.034 119.914 -0.094 0.000 2.465 136 V HA 0.293 4.412 4.120 -0.002 0.000 0.279 136 V C 0.886 176.954 176.094 -0.043 0.000 1.045 136 V CA -0.822 61.398 62.300 -0.134 0.000 0.938 136 V CB 0.987 32.713 31.823 -0.161 0.000 0.986 136 V HN 0.628 nan 8.190 nan 0.000 0.467 137 D N 5.679 126.051 120.400 -0.047 0.000 2.424 137 D HA 0.189 4.828 4.640 -0.002 0.000 0.244 137 D C -2.310 174.034 176.300 0.072 0.000 1.134 137 D CA -0.722 53.277 54.000 -0.002 0.000 0.881 137 D CB 1.356 42.148 40.800 -0.014 0.000 1.191 137 D HN 0.336 nan 8.370 nan 0.000 0.445 138 P HA 0.035 nan 4.420 nan 0.000 0.267 138 P C 1.090 178.356 177.300 -0.057 0.000 1.200 138 P CA -0.143 62.941 63.100 -0.026 0.000 0.772 138 P CB 0.772 32.315 31.700 -0.262 0.000 0.855 139 I N 1.843 122.330 120.570 -0.138 0.000 2.151 139 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 139 I C 2.049 178.026 176.117 -0.233 0.000 1.080 139 I CA 1.714 62.802 61.300 -0.353 0.000 1.339 139 I CB -0.404 37.268 38.000 -0.548 0.000 1.039 139 I HN 0.170 nan 8.210 nan 0.000 0.409 140 V N -0.108 119.678 119.914 -0.212 0.000 2.548 140 V HA -0.179 3.940 4.120 -0.002 0.000 0.249 140 V C 2.317 178.275 176.094 -0.227 0.000 1.055 140 V CA 1.136 63.358 62.300 -0.130 0.000 1.065 140 V CB -0.189 31.708 31.823 0.124 0.000 0.681 140 V HN 0.241 nan 8.190 nan 0.000 0.462 141 V N -0.263 119.382 119.914 -0.449 0.000 2.307 141 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 141 V C 2.590 178.583 176.094 -0.170 0.000 1.045 141 V CA 1.815 63.881 62.300 -0.390 0.000 1.024 141 V CB -0.541 30.980 31.823 -0.504 0.000 0.651 141 V HN 0.539 nan 8.190 nan 0.000 0.449 142 E N 0.028 120.158 120.200 -0.116 0.000 2.077 142 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 142 E C 2.256 178.835 176.600 -0.036 0.000 0.989 142 E CA 1.123 57.501 56.400 -0.036 0.000 0.800 142 E CB -0.272 29.455 29.700 0.045 0.000 0.746 142 E HN 0.513 nan 8.360 nan 0.000 0.452 143 L N 0.915 122.103 121.223 -0.059 0.000 2.079 143 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 143 L C 2.704 179.559 176.870 -0.025 0.000 1.081 143 L CA 1.153 55.968 54.840 -0.042 0.000 0.752 143 L CB -0.373 41.654 42.059 -0.054 0.000 0.896 143 L HN 0.014 nan 8.230 nan 0.000 0.433 144 K N 0.089 120.471 120.400 -0.031 0.000 2.155 144 K HA -0.094 4.225 4.320 -0.002 0.000 0.203 144 K C 1.625 178.221 176.600 -0.007 0.000 1.052 144 K CA 0.902 57.182 56.287 -0.011 0.000 0.948 144 K CB -0.038 32.457 32.500 -0.008 0.000 0.728 144 K HN 0.292 nan 8.250 nan 0.000 0.448 145 N N 1.265 119.955 118.700 -0.016 0.000 2.512 145 N HA -0.078 4.661 4.740 -0.002 0.000 0.183 145 N C 0.897 176.407 175.510 -0.001 0.000 1.073 145 N CA 0.716 53.762 53.050 -0.007 0.000 0.911 145 N CB 0.236 38.716 38.487 -0.011 0.000 0.964 145 N HN 0.365 nan 8.380 nan 0.000 0.447 146 Q N -0.368 119.431 119.800 -0.001 0.000 2.247 146 Q HA 0.196 4.535 4.340 -0.002 0.000 0.211 146 Q C -0.417 175.586 176.000 0.005 0.000 0.861 146 Q CA -0.224 55.581 55.803 0.003 0.000 0.949 146 Q CB 0.367 29.108 28.738 0.004 0.000 1.115 146 Q HN 0.267 nan 8.270 nan 0.000 0.507 147 N N 1.153 119.856 118.700 0.005 0.000 2.747 147 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 147 N C 0.025 175.540 175.510 0.008 0.000 1.107 147 N CA 0.339 53.394 53.050 0.008 0.000 0.707 147 N CB -0.162 38.331 38.487 0.010 0.000 1.054 147 N HN 0.258 nan 8.380 nan 0.000 0.555 148 K N 0.046 120.449 120.400 0.005 0.000 2.400 148 K HA 0.163 4.482 4.320 -0.002 0.000 0.194 148 K C 1.015 177.620 176.600 0.008 0.000 1.033 148 K CA 0.847 57.136 56.287 0.004 0.000 1.021 148 K CB 0.281 32.780 32.500 -0.002 0.000 0.808 148 K HN 0.466 nan 8.250 nan 0.000 0.505 149 I N -3.090 117.488 120.570 0.012 0.000 2.828 149 I HA 0.310 4.479 4.170 -0.002 0.000 0.302 149 I C 0.540 176.674 176.117 0.028 0.000 1.101 149 I CA -0.959 60.355 61.300 0.023 0.000 1.031 149 I CB 2.152 40.170 38.000 0.030 0.000 1.231 149 I HN -0.264 nan 8.210 nan 0.000 0.427 150 E N 2.619 122.840 120.200 0.035 0.000 2.031 150 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 150 E C -0.115 176.512 176.600 0.044 0.000 0.994 150 E CA 1.382 57.804 56.400 0.036 0.000 0.800 150 E CB -0.096 29.626 29.700 0.038 0.000 0.752 150 E HN 0.654 nan 8.360 nan 0.000 0.447 151 N N -0.220 118.515 118.700 0.058 0.000 2.314 151 N HA 0.351 5.090 4.740 -0.002 0.000 0.304 151 N C -0.858 174.705 175.510 0.089 0.000 1.073 151 N CA -0.192 52.901 53.050 0.072 0.000 0.822 151 N CB 1.992 40.527 38.487 0.080 0.000 1.280 151 N HN -0.070 nan 8.380 nan 0.000 0.489 152 A N 2.006 124.886 122.820 0.101 0.000 3.063 152 A HA 0.353 4.672 4.320 -0.002 0.000 0.263 152 A C -0.045 177.697 177.584 0.264 0.000 1.736 152 A CA -0.126 51.996 52.037 0.141 0.000 1.408 152 A CB -1.254 17.793 19.000 0.079 0.000 1.108 152 A HN 0.553 nan 8.150 nan 0.000 0.621 153 L N -1.882 119.468 121.223 0.212 0.000 2.341 153 L HA 1.068 5.407 4.340 -0.002 0.000 0.254 153 L C -0.606 176.377 176.870 0.188 0.000 1.040 153 L CA -1.293 53.631 54.840 0.140 0.000 0.837 153 L CB 0.995 43.078 42.059 0.041 0.000 1.425 153 L HN 0.342 nan 8.230 nan 0.000 0.414 154 F N -2.984 116.994 119.950 0.047 0.000 2.715 154 F HA 0.929 5.455 4.527 -0.002 0.000 0.318 154 F C -0.558 175.233 175.800 -0.015 0.000 1.141 154 F CA -0.758 57.223 58.000 -0.032 0.000 0.950 154 F CB 1.683 40.600 39.000 -0.139 0.000 1.374 154 F HN 0.627 nan 8.300 nan 0.000 0.477 155 T N 1.071 115.709 114.554 0.141 0.000 2.956 155 T HA 0.606 4.955 4.350 -0.002 0.000 0.312 155 T C -2.156 172.486 174.700 -0.097 0.000 1.151 155 T CA -0.406 61.700 62.100 0.011 0.000 1.024 155 T CB 0.975 69.924 68.868 0.135 0.000 1.140 155 T HN 0.498 nan 8.240 nan 0.000 0.473 156 F N 3.521 123.501 119.950 0.051 0.000 2.427 156 F HA 0.509 5.035 4.527 -0.002 0.000 0.348 156 F C -0.795 175.087 175.800 0.137 0.000 1.125 156 F CA -0.886 57.163 58.000 0.082 0.000 0.989 156 F CB 1.302 40.382 39.000 0.132 0.000 1.165 156 F HN 0.507 nan 8.300 nan 0.000 0.442 157 Y N 5.748 126.131 120.300 0.139 0.000 2.464 157 Y HA 0.521 5.070 4.550 -0.002 0.000 0.326 157 Y C -0.922 175.005 175.900 0.045 0.000 0.969 157 Y CA -1.079 57.093 58.100 0.121 0.000 1.270 157 Y CB 0.494 38.833 38.460 -0.202 0.000 1.103 157 Y HN 0.385 nan 8.280 nan 0.000 0.491 158 L N 8.162 129.226 121.223 -0.265 0.000 2.439 158 L HA 0.298 4.637 4.340 -0.002 0.000 0.269 158 L C -1.960 174.630 176.870 -0.467 0.000 1.179 158 L CA -1.837 52.724 54.840 -0.466 0.000 0.828 158 L CB 0.678 42.460 42.059 -0.462 0.000 1.106 158 L HN 0.492 nan 8.230 nan 0.000 0.467 159 P HA 0.119 nan 4.420 nan 0.000 0.275 159 P C -0.816 176.233 177.300 -0.418 0.000 1.228 159 P CA -0.204 62.678 63.100 -0.364 0.000 0.786 159 P CB 1.289 32.858 31.700 -0.217 0.000 0.927 160 V N 3.335 122.852 119.914 -0.662 0.000 2.513 160 V HA 0.086 4.205 4.120 -0.002 0.000 0.299 160 V C 1.852 177.825 176.094 -0.202 0.000 1.035 160 V CA -0.316 61.746 62.300 -0.395 0.000 0.889 160 V CB 0.785 32.370 31.823 -0.398 0.000 0.988 160 V HN 0.714 nan 8.190 nan 0.000 0.440 161 H N 3.628 122.599 119.070 -0.164 0.000 2.314 161 H HA -0.227 4.328 4.556 -0.002 0.000 0.288 161 H C 1.529 176.802 175.328 -0.090 0.000 1.091 161 H CA 2.988 58.974 56.048 -0.103 0.000 1.155 161 H CB 0.166 29.888 29.762 -0.066 0.000 1.362 161 H HN 0.774 nan 8.280 nan 0.000 0.530 162 D N -0.121 120.141 120.400 -0.230 0.000 2.240 162 D HA -0.023 4.616 4.640 -0.002 0.000 0.206 162 D C 2.270 178.507 176.300 -0.105 0.000 0.963 162 D CA 0.425 54.272 54.000 -0.256 0.000 0.863 162 D CB 0.115 40.750 40.800 -0.276 0.000 0.973 162 D HN 0.422 nan 8.370 nan 0.000 0.501 163 K N 0.194 120.548 120.400 -0.076 0.000 1.963 163 K HA -0.074 4.245 4.320 -0.002 0.000 0.216 163 K C 0.806 177.460 176.600 0.089 0.000 1.045 163 K CA 1.242 57.545 56.287 0.026 0.000 0.954 163 K CB -0.269 32.299 32.500 0.113 0.000 0.732 163 K HN 0.399 nan 8.250 nan 0.000 0.442 164 H N -2.053 117.036 119.070 0.032 0.000 2.990 164 H HA 0.301 4.856 4.556 -0.002 0.000 0.343 164 H C -0.523 174.822 175.328 0.028 0.000 1.270 164 H CA -0.986 55.099 56.048 0.062 0.000 1.118 164 H CB 0.929 30.770 29.762 0.132 0.000 1.861 164 H HN 0.125 nan 8.280 nan 0.000 0.544 165 T N -1.292 113.362 114.554 0.166 0.000 2.771 165 T HA 0.630 4.979 4.350 -0.002 0.000 0.290 165 T C 0.749 175.498 174.700 0.081 0.000 1.005 165 T CA -0.130 61.982 62.100 0.020 0.000 0.944 165 T CB 0.949 69.772 68.868 -0.075 0.000 1.147 165 T HN 0.966 nan 8.240 nan 0.000 0.534 166 G N -1.024 107.671 108.800 -0.175 0.000 2.816 166 G HA2 0.691 4.650 3.960 -0.002 0.000 0.288 166 G HA3 0.691 4.650 3.960 -0.002 0.000 0.288 166 G C -1.852 172.793 174.900 -0.426 0.000 1.334 166 G CA -1.065 43.960 45.100 -0.126 0.000 0.978 166 G HN 0.582 nan 8.290 nan 0.000 0.493 167 F N -1.014 118.992 119.950 0.094 0.000 2.596 167 F HA 0.438 4.964 4.527 -0.002 0.000 0.311 167 F C -0.617 175.114 175.800 -0.115 0.000 1.116 167 F CA -0.681 57.326 58.000 0.011 0.000 0.957 167 F CB 2.543 41.550 39.000 0.011 0.000 1.250 167 F HN 0.395 nan 8.300 nan 0.000 0.444 168 L N 3.249 124.494 121.223 0.037 0.000 2.262 168 L HA 0.673 5.012 4.340 -0.002 0.000 0.288 168 L C -0.510 176.339 176.870 -0.035 0.000 1.035 168 L CA 0.257 54.953 54.840 -0.240 0.000 0.820 168 L CB 0.858 42.693 42.059 -0.374 0.000 1.204 168 L HN 0.580 nan 8.230 nan 0.000 0.424 169 T N 6.416 120.975 114.554 0.008 0.000 2.794 169 T HA 0.595 4.944 4.350 -0.002 0.000 0.280 169 T C -0.035 174.730 174.700 0.109 0.000 0.987 169 T CA -0.170 62.004 62.100 0.123 0.000 0.993 169 T CB 0.987 70.016 68.868 0.268 0.000 0.939 169 T HN 0.432 nan 8.240 nan 0.000 0.449 170 I N 2.204 122.830 120.570 0.094 0.000 2.378 170 I HA 0.540 4.709 4.170 -0.002 0.000 0.291 170 I C 1.143 177.321 176.117 0.100 0.000 0.992 170 I CA -0.274 61.087 61.300 0.102 0.000 1.154 170 I CB 1.504 39.525 38.000 0.034 0.000 1.315 170 I HN 0.947 nan 8.210 nan 0.000 0.448 171 G N 4.227 113.099 108.800 0.119 0.000 2.253 171 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.209 171 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.209 171 G C 0.210 175.168 174.900 0.097 0.000 0.997 171 G CA -0.245 44.912 45.100 0.094 0.000 0.640 171 G HN 1.135 nan 8.290 nan 0.000 0.496 172 G N -0.866 108.005 108.800 0.118 0.000 2.601 172 G HA2 0.615 4.574 3.960 -0.002 0.000 0.291 172 G HA3 0.615 4.574 3.960 -0.002 0.000 0.291 172 G C -1.301 173.704 174.900 0.176 0.000 1.456 172 G CA -0.580 44.593 45.100 0.123 0.000 0.804 172 G HN 0.684 nan 8.290 nan 0.000 0.499 173 I N 0.752 121.434 120.570 0.187 0.000 2.353 173 I HA 0.341 4.510 4.170 -0.002 0.000 0.293 173 I C -0.106 176.145 176.117 0.223 0.000 0.992 173 I CA -0.409 61.060 61.300 0.281 0.000 1.268 173 I CB 1.743 39.910 38.000 0.278 0.000 1.387 173 I HN 0.344 nan 8.210 nan 0.000 0.478 174 E N 5.757 126.102 120.200 0.242 0.000 2.165 174 E HA 0.208 4.557 4.350 -0.002 0.000 0.266 174 E C -0.013 176.481 176.600 -0.177 0.000 0.889 174 E CA -0.431 55.929 56.400 -0.066 0.000 0.756 174 E CB 1.824 31.322 29.700 -0.337 0.000 1.131 174 E HN 0.560 nan 8.360 nan 0.000 0.411 175 E N 2.170 122.219 120.200 -0.252 0.000 2.171 175 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 175 E C 1.918 178.095 176.600 -0.704 0.000 0.997 175 E CA 1.110 57.192 56.400 -0.530 0.000 0.810 175 E CB -0.044 29.421 29.700 -0.391 0.000 0.738 175 E HN 0.439 nan 8.360 nan 0.000 0.467 176 R N 0.292 120.390 120.500 -0.670 0.000 2.193 176 R HA -0.129 4.210 4.340 -0.002 0.000 0.229 176 R C 1.425 177.286 176.300 -0.732 0.000 1.110 176 R CA 1.266 56.952 56.100 -0.690 0.000 0.988 176 R CB -0.378 29.479 30.300 -0.739 0.000 0.871 176 R HN 0.106 nan 8.270 nan 0.000 0.458 177 F N 0.313 119.859 119.950 -0.673 0.000 2.743 177 F HA 0.172 4.698 4.527 -0.002 0.000 0.297 177 F C 0.563 175.980 175.800 -0.638 0.000 1.131 177 F CA -0.606 56.836 58.000 -0.929 0.000 1.426 177 F CB -0.198 38.114 39.000 -1.147 0.000 1.116 177 F HN 0.051 nan 8.300 nan 0.000 0.583 178 Y N -1.135 118.901 120.300 -0.440 0.000 2.644 178 Y HA 0.644 5.194 4.550 -0.002 0.000 0.338 178 Y C -0.700 175.134 175.900 -0.110 0.000 1.119 178 Y CA -2.335 55.639 58.100 -0.211 0.000 1.060 178 Y CB 0.846 39.208 38.460 -0.163 0.000 1.294 178 Y HN -0.011 nan 8.280 nan 0.000 0.472 179 E N 1.628 121.889 120.200 0.102 0.000 2.312 179 E HA 0.633 4.982 4.350 -0.002 0.000 0.267 179 E C 0.054 176.764 176.600 0.183 0.000 0.894 179 E CA -0.651 55.770 56.400 0.034 0.000 0.773 179 E CB 2.017 31.728 29.700 0.018 0.000 1.241 179 E HN 1.585 nan 8.360 nan 0.000 0.432 180 G N 2.282 111.154 108.800 0.121 0.000 2.750 180 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.228 180 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.228 180 G C -2.571 172.476 174.900 0.246 0.000 1.367 180 G CA -0.326 44.864 45.100 0.151 0.000 0.871 180 G HN 0.665 nan 8.290 nan 0.000 0.560 181 P HA 0.565 nan 4.420 nan 0.000 0.281 181 P C 0.122 177.484 177.300 0.103 0.000 1.249 181 P CA -0.620 62.586 63.100 0.177 0.000 0.810 181 P CB 0.912 32.680 31.700 0.115 0.000 1.008 182 L N 1.422 122.641 121.223 -0.007 0.000 2.417 182 L HA 0.298 4.637 4.340 -0.002 0.000 0.268 182 L C 0.701 177.492 176.870 -0.132 0.000 1.158 182 L CA 0.460 55.173 54.840 -0.211 0.000 0.819 182 L CB 0.420 42.236 42.059 -0.404 0.000 1.112 182 L HN 0.385 nan 8.230 nan 0.000 0.458 183 T N 1.444 115.885 114.554 -0.190 0.000 2.848 183 T HA 0.475 4.824 4.350 -0.002 0.000 0.285 183 T C -1.070 173.516 174.700 -0.189 0.000 0.995 183 T CA -0.457 61.611 62.100 -0.052 0.000 0.970 183 T CB 0.934 69.862 68.868 0.100 0.000 0.976 183 T HN 0.138 nan 8.240 nan 0.000 0.441 184 Y N 1.526 121.830 120.300 0.007 0.000 2.387 184 Y HA 0.508 5.057 4.550 -0.002 0.000 0.336 184 Y C 0.666 176.565 175.900 -0.002 0.000 1.067 184 Y CA -0.869 57.217 58.100 -0.024 0.000 1.114 184 Y CB 1.354 39.805 38.460 -0.015 0.000 1.208 184 Y HN 0.417 nan 8.280 nan 0.000 0.458 185 E N 2.955 123.235 120.200 0.133 0.000 2.224 185 E HA 0.252 4.601 4.350 -0.002 0.000 0.265 185 E C -0.967 175.682 176.600 0.082 0.000 0.878 185 E CA -0.965 55.481 56.400 0.077 0.000 0.759 185 E CB 2.052 31.757 29.700 0.008 0.000 1.164 185 E HN 0.453 nan 8.360 nan 0.000 0.414 186 K N 2.320 122.756 120.400 0.060 0.000 2.326 186 K HA 0.287 4.606 4.320 -0.002 0.000 0.275 186 K C 0.470 177.075 176.600 0.009 0.000 1.018 186 K CA -0.381 55.932 56.287 0.044 0.000 0.962 186 K CB 0.865 33.370 32.500 0.008 0.000 0.953 186 K HN 0.424 nan 8.250 nan 0.000 0.475 187 L N 3.342 124.568 121.223 0.006 0.000 2.453 187 L HA -0.078 4.261 4.340 -0.002 0.000 0.272 187 L C 1.574 178.362 176.870 -0.137 0.000 1.182 187 L CA -0.111 54.691 54.840 -0.064 0.000 0.858 187 L CB 0.043 42.009 42.059 -0.155 0.000 1.120 187 L HN 0.703 nan 8.230 nan 0.000 0.474 188 N N 0.621 119.233 118.700 -0.147 0.000 2.409 188 N HA -0.057 4.682 4.740 -0.002 0.000 0.179 188 N C 0.201 175.378 175.510 -0.556 0.000 1.032 188 N CA 0.929 53.816 53.050 -0.273 0.000 0.898 188 N CB 0.190 38.578 38.487 -0.165 0.000 0.971 188 N HN 0.526 nan 8.380 nan 0.000 0.441 189 H N -1.401 117.564 119.070 -0.174 0.000 3.037 189 H HA 0.215 4.770 4.556 -0.002 0.000 0.355 189 H C -1.230 173.828 175.328 -0.450 0.000 1.263 189 H CA -0.762 55.147 56.048 -0.233 0.000 1.129 189 H CB 1.430 31.105 29.762 -0.145 0.000 1.861 189 H HN 0.045 nan 8.280 nan 0.000 0.546 190 D N 2.207 122.357 120.400 -0.418 0.000 2.639 190 D HA 0.167 4.806 4.640 -0.002 0.000 0.233 190 D C 0.505 176.428 176.300 -0.629 0.000 1.161 190 D CA 0.192 53.583 54.000 -1.015 0.000 1.003 190 D CB 0.734 41.044 40.800 -0.816 0.000 1.034 190 D HN 0.265 nan 8.370 nan 0.000 0.514 191 L N 0.289 121.209 121.223 -0.505 0.000 3.738 191 L HA 0.319 4.658 4.340 -0.002 0.000 0.187 191 L C -0.602 176.193 176.870 -0.125 0.000 1.180 191 L CA 0.118 54.852 54.840 -0.177 0.000 0.888 191 L CB -0.043 41.967 42.059 -0.080 0.000 1.666 191 L HN -0.033 nan 8.230 nan 0.000 0.646 192 Y N -1.090 119.209 120.300 -0.002 0.000 2.289 192 Y HA 0.222 4.771 4.550 -0.002 0.000 0.332 192 Y C -0.793 175.101 175.900 -0.010 0.000 1.324 192 Y CA -0.124 58.041 58.100 0.108 0.000 1.478 192 Y CB 0.070 38.611 38.460 0.134 0.000 1.378 192 Y HN 0.130 nan 8.280 nan 0.000 0.558 193 W N 2.584 124.138 121.300 0.424 0.000 2.081 193 W HA 0.288 4.948 4.660 -0.001 0.000 0.433 193 W C -0.579 176.027 176.519 0.145 0.000 0.876 193 W CA -0.434 57.099 57.345 0.313 0.000 1.631 193 W CB -0.423 29.280 29.460 0.404 0.000 1.757 193 W HN 0.240 nan 8.180 nan 0.000 0.298 194 Q N 3.511 123.416 119.800 0.175 0.000 2.333 194 Q HA 0.702 5.041 4.340 -0.002 0.000 0.268 194 Q C -0.324 175.680 176.000 0.007 0.000 1.007 194 Q CA -0.869 54.970 55.803 0.060 0.000 0.810 194 Q CB 1.875 30.640 28.738 0.045 0.000 1.264 194 Q HN 0.553 nan 8.270 nan 0.000 0.452 195 I N -1.536 119.012 120.570 -0.036 0.000 3.170 195 I HA 0.682 4.851 4.170 -0.002 0.000 0.312 195 I C -0.720 175.357 176.117 -0.066 0.000 1.085 195 I CA -1.083 60.186 61.300 -0.051 0.000 0.999 195 I CB 2.576 40.539 38.000 -0.062 0.000 1.233 195 I HN 0.378 nan 8.210 nan 0.000 0.467 196 T N 4.036 118.562 114.554 -0.047 0.000 2.770 196 T HA 0.718 5.067 4.350 -0.002 0.000 0.283 196 T C -0.435 174.254 174.700 -0.018 0.000 0.988 196 T CA -0.356 61.724 62.100 -0.033 0.000 0.957 196 T CB 0.884 69.738 68.868 -0.022 0.000 0.930 196 T HN 0.362 nan 8.240 nan 0.000 0.443 197 L N 2.240 123.453 121.223 -0.017 0.000 2.434 197 L HA 0.508 4.847 4.340 -0.002 0.000 0.260 197 L C -0.747 176.142 176.870 0.033 0.000 0.983 197 L CA -1.339 53.516 54.840 0.025 0.000 0.820 197 L CB 2.223 44.306 42.059 0.040 0.000 1.361 197 L HN 0.427 nan 8.230 nan 0.000 0.410 198 D N 1.983 122.411 120.400 0.046 0.000 2.351 198 D HA 0.405 5.044 4.640 -0.002 0.000 0.251 198 D C -0.150 176.163 176.300 0.022 0.000 1.137 198 D CA 0.184 54.204 54.000 0.034 0.000 0.879 198 D CB 1.802 42.614 40.800 0.021 0.000 1.181 198 D HN 0.550 nan 8.370 nan 0.000 0.448 199 A N 2.877 125.673 122.820 -0.040 0.000 2.258 199 A HA 0.388 4.708 4.320 -0.002 0.000 0.316 199 A C -0.851 176.752 177.584 0.033 0.000 1.279 199 A CA -0.529 51.363 52.037 -0.241 0.000 0.876 199 A CB 0.433 19.001 19.000 -0.720 0.000 1.170 199 A HN 0.567 nan 8.150 nan 0.000 0.520 200 H N 2.206 121.194 119.070 -0.136 0.000 2.547 200 H HA 0.672 5.227 4.556 -0.002 0.000 0.342 200 H C -0.394 174.920 175.328 -0.024 0.000 1.048 200 H CA -0.479 55.573 56.048 0.005 0.000 1.204 200 H CB 1.612 31.353 29.762 -0.035 0.000 1.493 200 H HN 0.222 nan 8.280 nan 0.000 0.511 201 V N 3.470 123.241 119.914 -0.237 0.000 3.668 201 V HA 0.314 4.433 4.120 -0.002 0.000 0.199 201 V C 1.640 177.430 176.094 -0.506 0.000 1.241 201 V CA 0.854 62.909 62.300 -0.409 0.000 1.308 201 V CB -0.186 31.438 31.823 -0.332 0.000 1.411 201 V HN 0.793 nan 8.190 nan 0.000 0.535 202 G N 1.465 110.036 108.800 -0.380 0.000 3.142 202 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.178 202 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.178 202 G C 0.572 175.365 174.900 -0.178 0.000 1.941 202 G CA 0.548 45.487 45.100 -0.269 0.000 0.902 202 G HN 0.553 nan 8.290 nan 0.000 0.517 203 N N 0.339 119.009 118.700 -0.050 0.000 2.273 203 N HA 0.160 4.899 4.740 -0.002 0.000 0.231 203 N C -0.085 175.473 175.510 0.081 0.000 1.134 203 N CA -0.091 53.020 53.050 0.102 0.000 0.856 203 N CB 0.734 39.247 38.487 0.043 0.000 1.068 203 N HN 0.267 nan 8.380 nan 0.000 0.510 204 I N 1.271 121.838 120.570 -0.005 0.000 2.428 204 I HA 0.276 4.445 4.170 -0.002 0.000 0.289 204 I C -0.150 176.098 176.117 0.218 0.000 1.019 204 I CA -0.552 60.722 61.300 -0.042 0.000 1.351 204 I CB 1.279 39.027 38.000 -0.420 0.000 1.412 204 I HN 0.010 nan 8.210 nan 0.000 0.513 205 M N 7.412 127.159 119.600 0.245 0.000 2.457 205 M HA 0.546 5.025 4.480 -0.002 0.000 0.300 205 M C -2.171 174.324 176.300 0.325 0.000 1.141 205 M CA -0.513 54.966 55.300 0.298 0.000 0.901 205 M CB 1.902 34.562 32.600 0.100 0.000 1.687 205 M HN 0.371 nan 8.290 nan 0.000 0.449 206 L N 4.300 125.722 121.223 0.331 0.000 2.377 206 L HA 0.524 4.863 4.340 -0.002 0.000 0.270 206 L C -0.982 175.971 176.870 0.138 0.000 0.991 206 L CA 0.004 54.991 54.840 0.244 0.000 0.851 206 L CB 1.514 43.748 42.059 0.292 0.000 1.218 206 L HN 0.796 nan 8.230 nan 0.000 0.420 207 E N 4.083 124.342 120.200 0.098 0.000 2.354 207 E HA 0.229 4.578 4.350 -0.002 0.000 0.269 207 E C -0.158 176.476 176.600 0.056 0.000 1.036 207 E CA -0.355 56.080 56.400 0.058 0.000 0.876 207 E CB 0.451 30.174 29.700 0.039 0.000 1.009 207 E HN 0.282 nan 8.360 nan 0.000 0.416 208 K N -0.078 120.346 120.400 0.039 0.000 3.096 208 K HA -0.229 4.090 4.320 -0.002 0.000 0.266 208 K C -0.570 176.054 176.600 0.040 0.000 1.043 208 K CA 0.196 56.501 56.287 0.031 0.000 0.758 208 K CB -1.563 30.952 32.500 0.024 0.000 1.260 208 K HN 0.589 nan 8.250 nan 0.000 0.481 209 A N 1.313 124.165 122.820 0.054 0.000 2.407 209 A HA 0.246 4.565 4.320 -0.002 0.000 0.248 209 A C 0.244 177.847 177.584 0.031 0.000 1.082 209 A CA -0.144 51.944 52.037 0.085 0.000 0.785 209 A CB 0.367 19.478 19.000 0.184 0.000 1.020 209 A HN 0.436 nan 8.150 nan 0.000 0.489 210 N N 0.792 119.501 118.700 0.015 0.000 2.411 210 N HA 0.327 5.066 4.740 -0.002 0.000 0.259 210 N C -1.072 174.382 175.510 -0.094 0.000 1.103 210 N CA -0.101 52.920 53.050 -0.048 0.000 0.954 210 N CB 0.249 38.696 38.487 -0.067 0.000 1.085 210 N HN 0.524 nan 8.380 nan 0.000 0.485 211 C N 4.765 123.982 119.300 -0.139 0.000 2.303 211 C HA 0.505 4.964 4.460 -0.002 0.000 0.326 211 C C 0.291 175.145 174.990 -0.227 0.000 1.285 211 C CA -0.959 57.920 59.018 -0.232 0.000 1.675 211 C CB -0.658 26.851 27.740 -0.385 0.000 2.289 211 C HN 0.648 nan 8.230 nan 0.000 0.512 212 I N 3.299 123.721 120.570 -0.247 0.000 2.339 212 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 212 I C -0.327 175.721 176.117 -0.116 0.000 0.994 212 I CA -0.284 60.927 61.300 -0.149 0.000 1.191 212 I CB 1.348 39.199 38.000 -0.248 0.000 1.343 212 I HN 0.335 nan 8.210 nan 0.000 0.458 213 V N 5.112 125.038 119.914 0.020 0.000 2.353 213 V HA 0.204 4.323 4.120 -0.002 0.000 0.264 213 V C -0.360 175.847 176.094 0.188 0.000 1.049 213 V CA -0.111 62.219 62.300 0.049 0.000 0.896 213 V CB 0.820 32.698 31.823 0.091 0.000 1.025 213 V HN 0.624 nan 8.190 nan 0.000 0.475 214 D N 3.173 123.628 120.400 0.092 0.000 2.421 214 D HA 0.237 4.876 4.640 -0.002 0.000 0.254 214 D C 1.162 177.471 176.300 0.015 0.000 1.238 214 D CA -0.057 54.001 54.000 0.096 0.000 0.919 214 D CB 1.934 42.797 40.800 0.106 0.000 1.152 214 D HN 0.455 nan 8.370 nan 0.000 0.552 215 S N 1.485 117.129 115.700 -0.092 0.000 2.419 215 S HA -0.048 4.421 4.470 -0.002 0.000 0.233 215 S C 1.811 176.328 174.600 -0.139 0.000 1.016 215 S CA 0.801 58.887 58.200 -0.189 0.000 0.974 215 S CB -0.040 62.790 63.200 -0.618 0.000 0.786 215 S HN 0.413 nan 8.310 nan 0.000 0.492 216 G N 0.431 109.169 108.800 -0.103 0.000 2.985 216 G HA2 0.280 4.239 3.960 -0.002 0.000 0.209 216 G HA3 0.280 4.239 3.960 -0.002 0.000 0.209 216 G C 0.057 174.928 174.900 -0.049 0.000 1.165 216 G CA -0.076 44.952 45.100 -0.121 0.000 0.776 216 G HN 0.469 nan 8.290 nan 0.000 0.541 217 T N 0.577 115.131 114.554 -0.000 0.000 2.758 217 T HA 0.341 4.690 4.350 -0.002 0.000 0.285 217 T C 1.368 176.089 174.700 0.034 0.000 0.981 217 T CA -0.033 62.088 62.100 0.034 0.000 0.965 217 T CB 1.618 70.522 68.868 0.060 0.000 0.927 217 T HN 0.174 nan 8.240 nan 0.000 0.448 218 S N 1.498 117.220 115.700 0.036 0.000 2.593 218 S HA 0.449 4.918 4.470 -0.002 0.000 0.217 218 S C 0.806 175.453 174.600 0.077 0.000 0.966 218 S CA -0.408 57.822 58.200 0.049 0.000 0.914 218 S CB 0.159 63.378 63.200 0.032 0.000 0.776 218 S HN 0.779 nan 8.310 nan 0.000 0.523 219 A N 1.158 124.026 122.820 0.080 0.000 2.387 219 A HA 0.757 5.076 4.320 -0.002 0.000 0.298 219 A C -0.423 177.204 177.584 0.071 0.000 1.165 219 A CA -0.902 51.190 52.037 0.093 0.000 0.814 219 A CB 0.654 19.714 19.000 0.101 0.000 1.357 219 A HN 0.278 nan 8.150 nan 0.000 0.443 220 I N 1.466 122.072 120.570 0.059 0.000 2.371 220 I HA 0.304 4.473 4.170 -0.002 0.000 0.290 220 I C 0.319 176.439 176.117 0.006 0.000 1.028 220 I CA 0.395 61.690 61.300 -0.008 0.000 1.345 220 I CB 0.493 38.419 38.000 -0.124 0.000 1.407 220 I HN 0.501 nan 8.210 nan 0.000 0.501 221 T N 5.951 120.505 114.554 -0.000 0.000 2.859 221 T HA 0.677 5.026 4.350 -0.002 0.000 0.281 221 T C -0.178 174.475 174.700 -0.079 0.000 1.005 221 T CA -0.363 61.739 62.100 0.002 0.000 1.025 221 T CB 2.011 70.898 68.868 0.033 0.000 0.977 221 T HN 0.308 nan 8.240 nan 0.000 0.458 222 V N 4.751 124.578 119.914 -0.143 0.000 2.971 222 V HA 0.427 4.546 4.120 -0.002 0.000 0.309 222 V C -2.517 173.367 176.094 -0.351 0.000 1.130 222 V CA -2.350 59.707 62.300 -0.405 0.000 0.964 222 V CB 2.506 34.313 31.823 -0.026 0.000 1.029 222 V HN 0.663 nan 8.190 nan 0.000 0.427 223 P HA 0.134 nan 4.420 nan 0.000 0.267 223 P C 0.926 178.224 177.300 -0.004 0.000 1.205 223 P CA 0.364 63.344 63.100 -0.199 0.000 0.765 223 P CB 0.616 32.189 31.700 -0.211 0.000 0.828 224 T N 1.502 116.075 114.554 0.030 0.000 2.649 224 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 224 T C 1.384 176.132 174.700 0.081 0.000 1.036 224 T CA 2.305 64.444 62.100 0.063 0.000 1.157 224 T CB -0.732 68.171 68.868 0.058 0.000 0.861 224 T HN 0.594 nan 8.240 nan 0.000 0.445 225 D N -0.507 119.947 120.400 0.089 0.000 2.117 225 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 225 D C 1.806 178.171 176.300 0.109 0.000 0.982 225 D CA 0.749 54.800 54.000 0.086 0.000 0.828 225 D CB -0.379 40.472 40.800 0.085 0.000 0.967 225 D HN 0.408 nan 8.370 nan 0.000 0.464 226 F N 0.366 120.315 119.950 -0.001 0.000 2.134 226 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 226 F C 1.974 177.774 175.800 -0.000 0.000 1.097 226 F CA 0.947 58.957 58.000 0.018 0.000 1.264 226 F CB -0.392 38.631 39.000 0.038 0.000 1.001 226 F HN 0.077 nan 8.300 nan 0.000 0.479 227 L N 0.899 122.262 121.223 0.233 0.000 2.046 227 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 227 L C 2.208 179.066 176.870 -0.020 0.000 1.077 227 L CA 1.870 56.765 54.840 0.091 0.000 0.747 227 L CB -1.371 40.719 42.059 0.052 0.000 0.896 227 L HN 0.190 nan 8.230 nan 0.000 0.432 228 N N -0.086 118.619 118.700 0.008 0.000 2.104 228 N HA -0.212 4.527 4.740 -0.002 0.000 0.190 228 N C 1.716 177.197 175.510 -0.049 0.000 1.024 228 N CA 1.496 54.544 53.050 -0.002 0.000 0.853 228 N CB 0.061 38.561 38.487 0.022 0.000 1.008 228 N HN 0.494 nan 8.380 nan 0.000 0.424 229 K N 0.151 120.495 120.400 -0.093 0.000 2.116 229 K HA 0.005 4.324 4.320 -0.002 0.000 0.203 229 K C 2.200 178.686 176.600 -0.190 0.000 1.052 229 K CA 0.370 56.575 56.287 -0.136 0.000 0.952 229 K CB -0.066 32.337 32.500 -0.162 0.000 0.729 229 K HN 0.215 nan 8.250 nan 0.000 0.446 230 M N 0.955 120.396 119.600 -0.264 0.000 2.082 230 M HA -0.191 4.288 4.480 -0.002 0.000 0.258 230 M C 1.760 177.958 176.300 -0.172 0.000 1.069 230 M CA 1.755 56.891 55.300 -0.274 0.000 1.102 230 M CB -0.217 32.225 32.600 -0.262 0.000 1.336 230 M HN 0.108 nan 8.290 nan 0.000 0.404 231 L N -1.103 120.047 121.223 -0.121 0.000 2.591 231 L HA -0.038 4.301 4.340 -0.002 0.000 0.228 231 L C 2.078 178.920 176.870 -0.048 0.000 1.133 231 L CA -0.095 54.702 54.840 -0.072 0.000 0.880 231 L CB -0.647 41.387 42.059 -0.041 0.000 1.033 231 L HN 0.423 nan 8.230 nan 0.000 0.450 232 Q N 1.472 121.235 119.800 -0.062 0.000 2.012 232 Q HA -0.277 4.062 4.340 -0.002 0.000 0.211 232 Q C 1.440 177.419 176.000 -0.035 0.000 1.009 232 Q CA 2.082 57.857 55.803 -0.046 0.000 0.866 232 Q CB 0.019 28.723 28.738 -0.057 0.000 0.945 232 Q HN 0.536 nan 8.270 nan 0.000 0.414 233 N N -0.674 118.001 118.700 -0.041 0.000 2.365 233 N HA 0.185 4.924 4.740 -0.002 0.000 0.257 233 N C -0.712 174.780 175.510 -0.030 0.000 1.287 233 N CA -0.265 52.766 53.050 -0.031 0.000 0.882 233 N CB 0.460 38.929 38.487 -0.030 0.000 1.250 233 N HN 0.084 nan 8.380 nan 0.000 0.507 234 L N 0.384 121.587 121.223 -0.033 0.000 2.472 234 L HA 0.175 4.514 4.340 -0.002 0.000 0.260 234 L C 0.216 177.079 176.870 -0.011 0.000 1.209 234 L CA 0.059 54.886 54.840 -0.022 0.000 0.817 234 L CB 0.446 42.492 42.059 -0.021 0.000 1.106 234 L HN 0.046 nan 8.230 nan 0.000 0.479 235 D N 1.897 122.295 120.400 -0.005 0.000 2.638 235 D HA 0.265 4.904 4.640 -0.002 0.000 0.245 235 D C -0.760 175.541 176.300 0.002 0.000 1.176 235 D CA 0.120 54.117 54.000 -0.005 0.000 0.996 235 D CB 1.055 41.851 40.800 -0.008 0.000 1.012 235 D HN 0.035 nan 8.370 nan 0.000 0.515 236 V N 1.948 121.869 119.914 0.012 0.000 2.540 236 V HA 0.400 4.519 4.120 -0.002 0.000 0.302 236 V C 0.384 176.494 176.094 0.027 0.000 1.035 236 V CA -0.828 61.492 62.300 0.033 0.000 0.873 236 V CB 2.401 34.269 31.823 0.074 0.000 0.992 236 V HN 0.193 nan 8.190 nan 0.000 0.428 237 I N 4.376 124.938 120.570 -0.014 0.000 2.304 237 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 237 I C 0.406 176.463 176.117 -0.100 0.000 1.018 237 I CA -0.185 61.078 61.300 -0.063 0.000 1.260 237 I CB 0.972 38.906 38.000 -0.110 0.000 1.390 237 I HN 0.545 nan 8.210 nan 0.000 0.475 238 K N 7.020 127.375 120.400 -0.076 0.000 2.273 238 K HA 0.306 4.625 4.320 -0.002 0.000 0.287 238 K C -0.693 175.777 176.600 -0.216 0.000 1.089 238 K CA -0.513 55.646 56.287 -0.214 0.000 0.909 238 K CB 0.699 33.139 32.500 -0.100 0.000 1.123 238 K HN 0.387 nan 8.250 nan 0.000 0.473 239 V N 7.289 127.052 119.914 -0.251 0.000 2.540 239 V HA 0.025 4.144 4.120 -0.002 0.000 0.297 239 V C -1.984 174.040 176.094 -0.118 0.000 1.024 239 V CA -1.244 60.971 62.300 -0.142 0.000 1.105 239 V CB 0.353 32.147 31.823 -0.049 0.000 0.938 239 V HN 0.810 nan 8.190 nan 0.000 0.482 240 P HA 0.062 nan 4.420 nan 0.000 0.261 240 P C 0.132 177.339 177.300 -0.155 0.000 1.183 240 P CA 0.358 63.278 63.100 -0.300 0.000 0.761 240 P CB -0.068 31.444 31.700 -0.314 0.000 0.785 241 F N -0.786 119.160 119.950 -0.006 0.000 2.825 241 F HA -0.246 4.280 4.527 -0.002 0.000 0.358 241 F C 0.277 176.077 175.800 0.001 0.000 0.639 241 F CA 0.586 58.588 58.000 0.003 0.000 1.153 241 F CB -2.106 36.899 39.000 0.008 0.000 1.610 241 F HN 0.214 nan 8.300 nan 0.000 0.305 242 L N 1.839 123.120 121.223 0.097 0.000 2.334 242 L HA 0.488 4.827 4.340 -0.002 0.000 0.273 242 L C -1.788 175.055 176.870 -0.046 0.000 1.013 242 L CA -1.845 53.034 54.840 0.065 0.000 0.816 242 L CB 1.653 43.777 42.059 0.109 0.000 1.278 242 L HN -0.367 nan 8.230 nan 0.000 0.431 243 P HA 0.063 nan 4.420 nan 0.000 0.218 243 P C -0.873 176.398 177.300 -0.049 0.000 1.793 243 P CA 0.109 63.198 63.100 -0.020 0.000 0.941 243 P CB -0.379 31.421 31.700 0.167 0.000 1.919 244 F N 2.588 122.226 119.950 -0.521 0.000 2.500 244 F HA 0.413 4.940 4.527 -0.002 0.000 0.349 244 F C -1.527 174.008 175.800 -0.441 0.000 1.127 244 F CA -2.396 55.429 58.000 -0.291 0.000 0.998 244 F CB 0.882 39.800 39.000 -0.137 0.000 1.237 244 F HN -0.090 nan 8.300 nan 0.000 0.439 245 Y N 5.089 125.428 120.300 0.066 0.000 2.328 245 Y HA 0.633 5.182 4.550 -0.002 0.000 0.333 245 Y C -0.486 175.330 175.900 -0.140 0.000 0.958 245 Y CA -1.126 56.937 58.100 -0.062 0.000 1.167 245 Y CB 1.761 40.252 38.460 0.051 0.000 1.151 245 Y HN 0.252 nan 8.280 nan 0.000 0.470 246 V N 3.480 123.312 119.914 -0.138 0.000 2.495 246 V HA 0.718 4.837 4.120 -0.002 0.000 0.298 246 V C -0.251 175.816 176.094 -0.045 0.000 1.031 246 V CA -0.619 61.590 62.300 -0.152 0.000 0.871 246 V CB 2.005 33.629 31.823 -0.332 0.000 0.988 246 V HN 0.896 nan 8.190 nan 0.000 0.432 247 T N 2.065 116.613 114.554 -0.010 0.000 2.864 247 T HA 0.613 4.962 4.350 -0.002 0.000 0.299 247 T C -0.851 173.844 174.700 -0.009 0.000 1.166 247 T CA -0.897 61.203 62.100 -0.001 0.000 1.007 247 T CB 1.415 70.299 68.868 0.025 0.000 1.219 247 T HN 0.178 nan 8.240 nan 0.000 0.506 248 L N 1.646 122.864 121.223 -0.008 0.000 2.499 248 L HA 0.127 4.466 4.340 -0.002 0.000 0.273 248 L C 1.897 178.756 176.870 -0.019 0.000 1.195 248 L CA -0.321 54.515 54.840 -0.007 0.000 0.882 248 L CB -0.265 41.792 42.059 -0.003 0.000 1.133 248 L HN 1.047 nan 8.230 nan 0.000 0.483 249 c N 2.622 121.203 118.600 -0.031 0.000 2.403 249 c HA -0.176 4.393 4.570 -0.002 0.000 0.277 249 c C 2.187 176.251 174.090 -0.044 0.000 1.248 249 c CA 0.936 57.222 56.329 -0.072 0.000 1.762 249 c CB -0.928 41.541 42.510 -0.069 0.000 2.014 249 c HN 0.871 nan 8.230 nan 0.000 0.486 250 N N 0.642 119.333 118.700 -0.015 0.000 2.463 250 N HA -0.008 4.731 4.740 -0.002 0.000 0.181 250 N C 0.411 175.915 175.510 -0.011 0.000 1.078 250 N CA -0.079 52.965 53.050 -0.011 0.000 0.902 250 N CB -0.483 38.004 38.487 0.000 0.000 0.970 250 N HN 0.574 nan 8.380 nan 0.000 0.451 251 N N 0.620 119.314 118.700 -0.010 0.000 2.047 251 N HA -0.156 4.583 4.740 -0.002 0.000 0.292 251 N C 0.853 176.359 175.510 -0.006 0.000 1.356 251 N CA 0.012 53.059 53.050 -0.005 0.000 0.836 251 N CB 0.363 38.851 38.487 0.002 0.000 1.113 251 N HN 0.213 nan 8.380 nan 0.000 0.495 252 S N 2.950 118.647 115.700 -0.006 0.000 2.607 252 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 252 S C 1.103 175.699 174.600 -0.006 0.000 0.969 252 S CA 0.386 58.582 58.200 -0.006 0.000 0.927 252 S CB 0.219 63.415 63.200 -0.006 0.000 0.772 252 S HN 0.599 nan 8.310 nan 0.000 0.533 253 K N 0.583 120.980 120.400 -0.005 0.000 2.400 253 K HA 0.286 4.605 4.320 -0.002 0.000 0.194 253 K C -0.044 176.553 176.600 -0.005 0.000 1.033 253 K CA -0.086 56.195 56.287 -0.010 0.000 1.021 253 K CB -0.114 32.378 32.500 -0.015 0.000 0.808 253 K HN 0.422 nan 8.250 nan 0.000 0.505 254 L N 4.222 125.456 121.223 0.017 0.000 2.534 254 L HA 0.046 4.385 4.340 -0.002 0.000 0.271 254 L C -1.821 175.086 176.870 0.062 0.000 1.178 254 L CA -1.339 53.539 54.840 0.063 0.000 0.907 254 L CB -0.269 41.843 42.059 0.088 0.000 1.164 254 L HN -0.006 nan 8.230 nan 0.000 0.482 255 P HA 0.206 nan 4.420 nan 0.000 0.278 255 P C -0.727 176.601 177.300 0.047 0.000 1.266 255 P CA -0.520 62.554 63.100 -0.043 0.000 0.807 255 P CB 1.054 32.638 31.700 -0.194 0.000 1.094 256 T N 1.327 115.879 114.554 -0.004 0.000 2.749 256 T HA 0.394 4.743 4.350 -0.002 0.000 0.287 256 T C -0.050 174.639 174.700 -0.017 0.000 0.970 256 T CA -0.064 62.102 62.100 0.111 0.000 0.980 256 T CB -0.317 68.613 68.868 0.104 0.000 0.924 256 T HN 0.096 nan 8.240 nan 0.000 0.456 257 F N 2.455 122.454 119.950 0.082 0.000 2.529 257 F HA 0.223 4.749 4.527 -0.002 0.000 0.365 257 F C 1.210 176.898 175.800 -0.187 0.000 1.102 257 F CA -0.098 57.823 58.000 -0.132 0.000 1.271 257 F CB 0.470 39.421 39.000 -0.082 0.000 1.120 257 F HN 0.471 nan 8.300 nan 0.000 0.579 258 E N 3.555 123.614 120.200 -0.235 0.000 2.244 258 E HA 0.383 4.732 4.350 -0.002 0.000 0.260 258 E C -1.645 174.754 176.600 -0.335 0.000 0.884 258 E CA -0.574 55.751 56.400 -0.126 0.000 0.777 258 E CB 0.889 30.583 29.700 -0.009 0.000 1.197 258 E HN 0.380 nan 8.360 nan 0.000 0.416 259 F N 2.160 122.186 119.950 0.126 0.000 2.444 259 F HA 0.400 4.927 4.527 -0.002 0.000 0.342 259 F C 0.503 176.334 175.800 0.051 0.000 1.121 259 F CA -0.577 57.452 58.000 0.048 0.000 0.997 259 F CB 1.994 41.006 39.000 0.020 0.000 1.130 259 F HN 0.204 nan 8.300 nan 0.000 0.454 260 T N -0.873 113.771 114.554 0.150 0.000 2.907 260 T HA 0.848 5.197 4.350 -0.002 0.000 0.292 260 T C -0.392 174.334 174.700 0.043 0.000 1.043 260 T CA -0.723 61.398 62.100 0.036 0.000 1.003 260 T CB 1.887 70.753 68.868 -0.003 0.000 1.084 260 T HN 0.664 nan 8.240 nan 0.000 0.483 261 S N 0.695 116.397 115.700 0.004 0.000 2.851 261 S HA 0.504 4.973 4.470 -0.002 0.000 0.313 261 S C 0.664 175.259 174.600 -0.007 0.000 1.163 261 S CA -0.938 57.274 58.200 0.020 0.000 0.850 261 S CB 1.277 64.514 63.200 0.063 0.000 1.245 261 S HN 0.730 nan 8.310 nan 0.000 0.558 262 E N 0.580 120.783 120.200 0.004 0.000 2.106 262 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 262 E C 1.273 177.871 176.600 -0.003 0.000 0.984 262 E CA 1.331 57.730 56.400 -0.001 0.000 0.806 262 E CB -0.307 29.396 29.700 0.005 0.000 0.750 262 E HN 0.590 nan 8.360 nan 0.000 0.458 263 N N -0.472 118.235 118.700 0.011 0.000 2.300 263 N HA 0.018 4.757 4.740 -0.002 0.000 0.179 263 N C 0.367 175.861 175.510 -0.027 0.000 1.016 263 N CA 1.080 54.142 53.050 0.019 0.000 0.876 263 N CB 0.557 39.084 38.487 0.066 0.000 0.979 263 N HN 0.121 nan 8.380 nan 0.000 0.432 264 G N -1.056 107.682 108.800 -0.104 0.000 2.550 264 G HA2 0.479 4.438 3.960 -0.002 0.000 0.293 264 G HA3 0.479 4.438 3.960 -0.002 0.000 0.293 264 G C -1.819 172.753 174.900 -0.545 0.000 1.402 264 G CA -0.719 44.192 45.100 -0.315 0.000 0.784 264 G HN 0.000 nan 8.290 nan 0.000 0.482 265 K N -0.045 119.912 120.400 -0.738 0.000 2.507 265 K HA 0.638 4.957 4.320 -0.002 0.000 0.251 265 K C -1.857 174.341 176.600 -0.671 0.000 0.943 265 K CA -0.775 55.191 56.287 -0.534 0.000 0.794 265 K CB 1.552 33.934 32.500 -0.197 0.000 1.188 265 K HN 0.482 nan 8.250 nan 0.000 0.428 266 Y N 1.376 121.746 120.300 0.115 0.000 2.361 266 Y HA 0.333 4.882 4.550 -0.002 0.000 0.337 266 Y C 0.190 176.312 175.900 0.370 0.000 0.965 266 Y CA -0.859 57.323 58.100 0.137 0.000 1.091 266 Y CB 2.134 40.577 38.460 -0.028 0.000 1.182 266 Y HN 0.565 nan 8.280 nan 0.000 0.450 267 T N 0.329 115.215 114.554 0.553 0.000 2.924 267 T HA 0.777 5.126 4.350 -0.002 0.000 0.291 267 T C -1.415 173.584 174.700 0.497 0.000 1.045 267 T CA -0.864 61.510 62.100 0.457 0.000 1.015 267 T CB 1.970 71.014 68.868 0.293 0.000 1.103 267 T HN 0.410 nan 8.240 nan 0.000 0.496 268 L N 2.642 124.173 121.223 0.513 0.000 2.471 268 L HA 0.409 4.748 4.340 -0.002 0.000 0.263 268 L C -0.400 176.845 176.870 0.624 0.000 0.985 268 L CA -0.423 54.743 54.840 0.545 0.000 0.868 268 L CB 1.434 43.868 42.059 0.625 0.000 1.203 268 L HN 0.803 nan 8.230 nan 0.000 0.429 269 E N 4.273 124.777 120.200 0.507 0.000 2.312 269 E HA 0.419 4.768 4.350 -0.002 0.000 0.259 269 E C -2.259 174.396 176.600 0.091 0.000 1.122 269 E CA -2.032 54.561 56.400 0.322 0.000 0.922 269 E CB -0.050 29.779 29.700 0.214 0.000 1.109 269 E HN 0.230 nan 8.360 nan 0.000 0.442 270 P HA -0.266 nan 4.420 nan 0.000 0.216 270 P C 1.343 178.303 177.300 -0.566 0.000 1.154 270 P CA 2.325 64.974 63.100 -0.752 0.000 0.865 270 P CB 0.031 31.524 31.700 -0.345 0.000 0.789 271 E N -1.398 118.605 120.200 -0.328 0.000 2.219 271 E HA -0.241 4.108 4.350 -0.002 0.000 0.198 271 E C 1.163 177.528 176.600 -0.390 0.000 0.998 271 E CA 1.282 57.467 56.400 -0.359 0.000 0.818 271 E CB -0.910 28.540 29.700 -0.417 0.000 0.741 271 E HN 0.303 nan 8.360 nan 0.000 0.477 272 Y N -0.387 119.869 120.300 -0.073 0.000 2.476 272 Y HA 0.016 4.565 4.550 -0.002 0.000 0.283 272 Y C 1.501 177.468 175.900 0.112 0.000 1.109 272 Y CA 0.750 58.868 58.100 0.030 0.000 1.246 272 Y CB -0.003 38.504 38.460 0.078 0.000 1.068 272 Y HN 0.300 nan 8.280 nan 0.000 0.552 273 Y N -1.719 118.731 120.300 0.250 0.000 2.458 273 Y HA 0.495 5.044 4.550 -0.002 0.000 0.256 273 Y C -0.404 175.581 175.900 0.142 0.000 1.159 273 Y CA -1.094 57.129 58.100 0.204 0.000 1.261 273 Y CB -0.632 37.986 38.460 0.264 0.000 1.119 273 Y HN -0.187 nan 8.280 nan 0.000 0.524 274 L N 2.279 123.495 121.223 -0.011 0.000 2.309 274 L HA 0.429 4.768 4.340 -0.002 0.000 0.282 274 L C -0.270 176.591 176.870 -0.014 0.000 1.036 274 L CA -0.739 54.090 54.840 -0.018 0.000 0.806 274 L CB 1.543 43.489 42.059 -0.189 0.000 1.220 274 L HN 0.095 nan 8.230 nan 0.000 0.429 275 Q N 2.756 122.569 119.800 0.022 0.000 2.322 275 Q HA 0.300 4.639 4.340 -0.002 0.000 0.265 275 Q C -0.733 175.265 176.000 -0.003 0.000 0.985 275 Q CA -0.655 55.172 55.803 0.040 0.000 0.849 275 Q CB 1.759 30.553 28.738 0.092 0.000 1.274 275 Q HN 0.465 nan 8.270 nan 0.000 0.449 276 H N 3.690 122.788 119.070 0.047 0.000 2.928 276 H HA 0.097 4.652 4.556 -0.002 0.000 0.338 276 H C 0.584 175.947 175.328 0.058 0.000 1.047 276 H CA 0.587 56.662 56.048 0.044 0.000 1.435 276 H CB 0.683 30.461 29.762 0.028 0.000 1.428 276 H HN 0.489 nan 8.280 nan 0.000 0.590 277 I N 0.166 120.832 120.570 0.161 0.000 2.953 277 I HA 0.178 4.347 4.170 -0.002 0.000 0.325 277 I C 0.925 177.114 176.117 0.120 0.000 1.421 277 I CA -0.505 60.878 61.300 0.137 0.000 0.845 277 I CB 0.812 38.910 38.000 0.163 0.000 2.186 277 I HN 0.327 nan 8.210 nan 0.000 0.604 278 E N 1.900 122.174 120.200 0.122 0.000 2.118 278 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 278 E C 1.368 178.006 176.600 0.062 0.000 0.992 278 E CA 2.012 58.465 56.400 0.088 0.000 0.804 278 E CB 0.135 29.875 29.700 0.067 0.000 0.741 278 E HN 0.605 nan 8.360 nan 0.000 0.458 279 D N -0.716 119.718 120.400 0.057 0.000 2.178 279 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 279 D C 1.906 178.237 176.300 0.052 0.000 0.980 279 D CA 0.964 54.990 54.000 0.044 0.000 0.842 279 D CB -0.042 40.779 40.800 0.035 0.000 0.948 279 D HN 0.137 nan 8.370 nan 0.000 0.472 280 V N -0.102 119.856 119.914 0.073 0.000 2.270 280 V HA 0.078 4.197 4.120 -0.002 0.000 0.245 280 V C 1.395 177.528 176.094 0.065 0.000 1.043 280 V CA 1.553 63.905 62.300 0.086 0.000 1.014 280 V CB -0.301 31.605 31.823 0.138 0.000 0.645 280 V HN 0.283 nan 8.190 nan 0.000 0.447 281 G N -1.385 107.452 108.800 0.061 0.000 2.632 281 G HA2 0.526 4.485 3.960 -0.002 0.000 0.292 281 G HA3 0.526 4.485 3.960 -0.002 0.000 0.292 281 G C -3.454 171.473 174.900 0.046 0.000 1.465 281 G CA -0.970 44.156 45.100 0.044 0.000 0.824 281 G HN -0.011 nan 8.290 nan 0.000 0.509 282 P HA 0.313 nan 4.420 nan 0.000 0.267 282 P C 1.031 178.356 177.300 0.042 0.000 1.205 282 P CA 1.495 64.618 63.100 0.037 0.000 0.765 282 P CB 1.122 32.837 31.700 0.025 0.000 0.828 283 G N 1.525 110.361 108.800 0.059 0.000 2.187 283 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.261 283 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.261 283 G C -0.208 174.725 174.900 0.055 0.000 1.000 283 G CA -0.250 44.889 45.100 0.066 0.000 0.718 283 G HN 0.433 nan 8.290 nan 0.000 0.519 284 L N -0.047 121.213 121.223 0.061 0.000 2.325 284 L HA 0.755 5.094 4.340 -0.002 0.000 0.279 284 L C 0.650 177.537 176.870 0.029 0.000 1.054 284 L CA -0.806 54.056 54.840 0.037 0.000 0.804 284 L CB 1.404 43.487 42.059 0.040 0.000 1.200 284 L HN 0.249 nan 8.230 nan 0.000 0.436 285 c N 3.278 121.870 118.600 -0.013 0.000 2.913 285 c HA 0.792 5.361 4.570 -0.002 0.000 0.322 285 c C -0.036 174.083 174.090 0.047 0.000 1.292 285 c CA -0.972 55.335 56.329 -0.037 0.000 1.649 285 c CB 1.921 44.337 42.510 -0.156 0.000 2.139 285 c HN 0.842 nan 8.230 nan 0.000 0.475 286 M N 1.099 120.763 119.600 0.108 0.000 2.465 286 M HA 0.657 5.136 4.480 -0.002 0.000 0.316 286 M C -1.459 174.974 176.300 0.223 0.000 1.121 286 M CA -0.420 55.001 55.300 0.203 0.000 0.934 286 M CB 0.976 33.791 32.600 0.358 0.000 1.692 286 M HN 0.393 nan 8.290 nan 0.000 0.444 287 L N 2.881 124.275 121.223 0.285 0.000 2.361 287 L HA 0.187 4.526 4.340 -0.002 0.000 0.278 287 L C 0.394 177.449 176.870 0.309 0.000 1.113 287 L CA -0.310 54.724 54.840 0.322 0.000 0.849 287 L CB 0.002 42.210 42.059 0.248 0.000 1.155 287 L HN 0.819 nan 8.230 nan 0.000 0.452 288 N N 5.170 124.043 118.700 0.289 0.000 3.193 288 N HA 0.287 5.026 4.740 -0.002 0.000 0.312 288 N C -0.834 174.792 175.510 0.193 0.000 1.261 288 N CA 0.199 53.387 53.050 0.230 0.000 1.208 288 N CB -0.379 38.231 38.487 0.204 0.000 1.471 288 N HN 0.472 nan 8.380 nan 0.000 0.548 289 I N 1.510 122.188 120.570 0.180 0.000 2.619 289 I HA 0.372 4.541 4.170 -0.002 0.000 0.292 289 I C -0.628 175.568 176.117 0.131 0.000 1.100 289 I CA -0.783 60.577 61.300 0.100 0.000 1.043 289 I CB 2.038 40.047 38.000 0.015 0.000 1.239 289 I HN -0.090 nan 8.210 nan 0.000 0.420 290 I N 3.525 124.163 120.570 0.113 0.000 2.646 290 I HA 0.466 4.635 4.170 -0.002 0.000 0.299 290 I C 0.442 176.616 176.117 0.095 0.000 1.036 290 I CA -0.423 60.967 61.300 0.150 0.000 1.074 290 I CB 1.975 40.057 38.000 0.138 0.000 1.258 290 I HN 0.620 nan 8.210 nan 0.000 0.430 291 G N 5.067 113.939 108.800 0.120 0.000 2.338 291 G HA2 0.567 4.526 3.960 -0.002 0.000 0.298 291 G HA3 0.567 4.526 3.960 -0.002 0.000 0.298 291 G C -1.345 173.601 174.900 0.078 0.000 1.140 291 G CA -0.158 44.991 45.100 0.082 0.000 0.860 291 G HN 0.375 nan 8.290 nan 0.000 0.470 292 L N 1.954 123.211 121.223 0.058 0.000 2.588 292 L HA 0.451 4.790 4.340 -0.002 0.000 0.263 292 L C -1.728 175.209 176.870 0.111 0.000 0.935 292 L CA -0.815 54.069 54.840 0.073 0.000 0.891 292 L CB 2.366 44.498 42.059 0.121 0.000 1.318 292 L HN 0.411 nan 8.230 nan 0.000 0.409 293 D N 4.061 124.492 120.400 0.051 0.000 2.217 293 D HA 0.504 5.143 4.640 -0.002 0.000 0.243 293 D C -0.719 175.602 176.300 0.036 0.000 1.054 293 D CA 0.258 54.309 54.000 0.085 0.000 0.838 293 D CB 1.506 42.327 40.800 0.034 0.000 1.162 293 D HN 0.185 nan 8.370 nan 0.000 0.472 294 F N 0.884 120.805 119.950 -0.049 0.000 2.572 294 F HA 0.325 4.851 4.527 -0.002 0.000 0.342 294 F C -1.029 174.757 175.800 -0.024 0.000 1.064 294 F CA -1.945 56.031 58.000 -0.040 0.000 1.008 294 F CB 0.302 39.264 39.000 -0.064 0.000 1.303 294 F HN 0.146 nan 8.300 nan 0.000 0.492 295 P HA -0.081 nan 4.420 nan 0.000 0.216 295 P C -0.266 177.089 177.300 0.091 0.000 1.150 295 P CA 1.162 64.317 63.100 0.091 0.000 0.837 295 P CB 0.261 32.005 31.700 0.074 0.000 0.786 296 V N 0.442 120.422 119.914 0.111 0.000 2.513 296 V HA 0.316 4.435 4.120 -0.002 0.000 0.299 296 V C -2.381 173.749 176.094 0.059 0.000 1.035 296 V CA -2.459 59.883 62.300 0.070 0.000 0.889 296 V CB 1.709 33.561 31.823 0.047 0.000 0.988 296 V HN -0.110 nan 8.190 nan 0.000 0.440 297 P HA 0.129 nan 4.420 nan 0.000 0.260 297 P C -0.722 176.553 177.300 -0.041 0.000 1.185 297 P CA 0.576 63.683 63.100 0.012 0.000 0.763 297 P CB 0.099 31.826 31.700 0.045 0.000 0.776 298 T N 3.845 118.301 114.554 -0.163 0.000 2.971 298 T HA 0.514 4.863 4.350 -0.002 0.000 0.304 298 T C -0.707 173.756 174.700 -0.395 0.000 1.038 298 T CA -0.243 61.678 62.100 -0.299 0.000 1.007 298 T CB 0.570 68.989 68.868 -0.748 0.000 1.055 298 T HN -0.041 nan 8.240 nan 0.000 0.451 299 F N 1.862 121.625 119.950 -0.312 0.000 2.422 299 F HA 0.621 5.147 4.527 -0.002 0.000 0.333 299 F C 0.406 175.992 175.800 -0.357 0.000 1.095 299 F CA -1.364 56.470 58.000 -0.277 0.000 1.038 299 F CB 0.995 39.849 39.000 -0.244 0.000 1.156 299 F HN 0.336 nan 8.300 nan 0.000 0.483 300 I N 4.322 124.817 120.570 -0.127 0.000 2.330 300 I HA 0.222 4.391 4.170 -0.002 0.000 0.289 300 I C -0.637 175.381 176.117 -0.165 0.000 1.001 300 I CA -0.472 60.735 61.300 -0.154 0.000 1.193 300 I CB 1.048 39.002 38.000 -0.077 0.000 1.345 300 I HN 0.346 nan 8.210 nan 0.000 0.461 301 L N 7.125 128.168 121.223 -0.300 0.000 2.404 301 L HA 0.311 4.650 4.340 -0.002 0.000 0.277 301 L C 1.076 177.874 176.870 -0.119 0.000 1.184 301 L CA -0.256 54.346 54.840 -0.397 0.000 1.013 301 L CB -0.393 41.062 42.059 -1.006 0.000 1.318 301 L HN 0.703 nan 8.230 nan 0.000 0.435 302 G N 0.720 109.513 108.800 -0.012 0.000 2.504 302 G HA2 0.052 4.011 3.960 -0.002 0.000 0.257 302 G HA3 0.052 4.011 3.960 -0.002 0.000 0.257 302 G C 0.509 175.480 174.900 0.117 0.000 1.451 302 G CA -0.275 44.857 45.100 0.053 0.000 1.059 302 G HN 0.472 nan 8.290 nan 0.000 0.550 303 D N 0.450 120.920 120.400 0.116 0.000 2.158 303 D HA -0.101 4.538 4.640 -0.002 0.000 0.197 303 D C -0.090 176.291 176.300 0.134 0.000 0.995 303 D CA 1.424 55.508 54.000 0.141 0.000 0.846 303 D CB -1.206 39.707 40.800 0.187 0.000 0.941 303 D HN 0.130 nan 8.370 nan 0.000 0.456 304 P HA -0.126 nan 4.420 nan 0.000 0.215 304 P C 1.532 178.943 177.300 0.185 0.000 1.153 304 P CA 0.719 63.931 63.100 0.187 0.000 0.853 304 P CB -0.148 31.684 31.700 0.219 0.000 0.788 305 F N 0.007 119.983 119.950 0.043 0.000 2.075 305 F HA -0.139 4.387 4.527 -0.002 0.000 0.297 305 F C 2.160 177.980 175.800 0.034 0.000 1.113 305 F CA 1.708 59.729 58.000 0.035 0.000 1.218 305 F CB -0.717 38.265 39.000 -0.031 0.000 0.984 305 F HN -0.270 nan 8.300 nan 0.000 0.472 306 M N -0.430 119.271 119.600 0.168 0.000 2.446 306 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 306 M C 2.139 178.408 176.300 -0.052 0.000 1.066 306 M CA 1.143 56.475 55.300 0.053 0.000 1.087 306 M CB -0.369 32.280 32.600 0.082 0.000 1.406 306 M HN 0.102 nan 8.290 nan 0.000 0.459 307 R N 0.401 120.865 120.500 -0.060 0.000 2.073 307 R HA -0.100 4.239 4.340 -0.002 0.000 0.229 307 R C 2.258 178.479 176.300 -0.132 0.000 1.120 307 R CA 1.279 57.337 56.100 -0.070 0.000 0.967 307 R CB -0.023 30.293 30.300 0.025 0.000 0.862 307 R HN 0.263 nan 8.270 nan 0.000 0.436 308 K N -0.741 119.449 120.400 -0.350 0.000 2.031 308 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 308 K C -0.335 175.873 176.600 -0.652 0.000 1.049 308 K CA 1.063 56.911 56.287 -0.731 0.000 0.939 308 K CB 0.191 31.848 32.500 -1.405 0.000 0.717 308 K HN 0.002 nan 8.250 nan 0.000 0.438 309 Y N 0.114 120.182 120.300 -0.388 0.000 2.334 309 Y HA 0.196 4.745 4.550 -0.002 0.000 0.336 309 Y C -0.382 175.473 175.900 -0.074 0.000 0.960 309 Y CA -1.529 56.395 58.100 -0.292 0.000 1.164 309 Y CB 0.753 38.830 38.460 -0.637 0.000 1.155 309 Y HN -0.050 nan 8.280 nan 0.000 0.478 310 F N 4.271 124.280 119.950 0.098 0.000 2.607 310 F HA 0.260 4.786 4.527 -0.002 0.000 0.374 310 F C 0.418 176.217 175.800 -0.003 0.000 1.104 310 F CA -0.077 57.999 58.000 0.126 0.000 1.296 310 F CB 0.395 39.520 39.000 0.208 0.000 1.085 310 F HN 0.509 nan 8.300 nan 0.000 0.584 311 T N 3.844 117.987 114.554 -0.685 0.000 2.876 311 T HA 0.725 5.074 4.350 -0.002 0.000 0.289 311 T C -1.004 173.072 174.700 -1.039 0.000 1.014 311 T CA -0.951 60.683 62.100 -0.777 0.000 0.986 311 T CB 1.452 70.002 68.868 -0.531 0.000 1.021 311 T HN 0.457 nan 8.240 nan 0.000 0.458 312 V N 2.716 122.014 119.914 -1.027 0.000 2.448 312 V HA 0.562 4.681 4.120 -0.002 0.000 0.295 312 V C -1.193 174.334 176.094 -0.945 0.000 1.025 312 V CA -0.859 60.993 62.300 -0.747 0.000 0.859 312 V CB 1.004 32.558 31.823 -0.449 0.000 0.988 312 V HN 0.887 nan 8.190 nan 0.000 0.431 313 F N 2.714 122.148 119.950 -0.860 0.000 2.366 313 F HA 0.467 4.993 4.527 -0.002 0.000 0.366 313 F C 0.083 175.354 175.800 -0.883 0.000 1.096 313 F CA -0.726 56.457 58.000 -1.362 0.000 1.060 313 F CB 1.274 38.674 39.000 -2.666 0.000 1.282 313 F HN 0.393 nan 8.300 nan 0.000 0.450 314 D N 2.740 123.087 120.400 -0.089 0.000 2.441 314 D HA 0.163 4.802 4.640 -0.002 0.000 0.231 314 D C 0.352 176.824 176.300 0.288 0.000 1.073 314 D CA -0.306 53.761 54.000 0.111 0.000 0.850 314 D CB 0.619 41.499 40.800 0.134 0.000 1.062 314 D HN 0.433 nan 8.370 nan 0.000 0.524 315 Y N 1.643 122.070 120.300 0.212 0.000 2.220 315 Y HA -0.117 4.432 4.550 -0.002 0.000 0.291 315 Y C 1.991 177.867 175.900 -0.040 0.000 1.129 315 Y CA 0.714 58.797 58.100 -0.029 0.000 1.161 315 Y CB 0.253 38.560 38.460 -0.255 0.000 0.997 315 Y HN 0.375 nan 8.280 nan 0.000 0.522 316 D N -0.036 120.482 120.400 0.197 0.000 2.104 316 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 316 D C 1.069 177.507 176.300 0.231 0.000 0.994 316 D CA 1.348 55.446 54.000 0.164 0.000 0.830 316 D CB -0.352 40.524 40.800 0.126 0.000 0.959 316 D HN 0.362 nan 8.370 nan 0.000 0.452 317 N N 0.151 118.972 118.700 0.203 0.000 2.270 317 N HA -0.040 4.699 4.740 -0.002 0.000 0.198 317 N C -0.443 175.257 175.510 0.317 0.000 1.117 317 N CA -0.009 53.166 53.050 0.208 0.000 0.845 317 N CB -0.028 38.477 38.487 0.031 0.000 0.980 317 N HN 0.356 nan 8.380 nan 0.000 0.486 318 H N 0.037 119.256 119.070 0.248 0.000 2.592 318 H HA -0.145 4.410 4.556 -0.002 0.000 0.323 318 H C -0.219 175.210 175.328 0.169 0.000 1.117 318 H CA 0.916 57.105 56.048 0.235 0.000 1.120 318 H CB -1.673 28.119 29.762 0.049 0.000 1.561 318 H HN 0.380 nan 8.280 nan 0.000 0.409 319 S N -1.703 114.201 115.700 0.340 0.000 2.656 319 S HA 0.703 5.172 4.470 -0.002 0.000 0.273 319 S C -0.448 174.335 174.600 0.305 0.000 1.168 319 S CA -0.887 57.481 58.200 0.280 0.000 0.817 319 S CB 3.208 66.534 63.200 0.210 0.000 1.146 319 S HN 0.076 nan 8.310 nan 0.000 0.475 320 V N 0.924 120.931 119.914 0.154 0.000 2.495 320 V HA 0.784 4.903 4.120 -0.002 0.000 0.298 320 V C 0.739 176.700 176.094 -0.222 0.000 1.031 320 V CA -0.073 62.147 62.300 -0.134 0.000 0.871 320 V CB 1.439 33.130 31.823 -0.219 0.000 0.988 320 V HN 1.216 nan 8.190 nan 0.000 0.432 321 G N 4.228 112.734 108.800 -0.491 0.000 2.389 321 G HA2 0.783 4.742 3.960 -0.002 0.000 0.328 321 G HA3 0.783 4.742 3.960 -0.002 0.000 0.328 321 G C -1.000 173.503 174.900 -0.661 0.000 1.133 321 G CA -0.472 44.134 45.100 -0.823 0.000 0.891 321 G HN 0.601 nan 8.290 nan 0.000 0.485 322 I N 0.773 121.021 120.570 -0.537 0.000 2.534 322 I HA 0.629 4.798 4.170 -0.002 0.000 0.288 322 I C -0.050 175.954 176.117 -0.189 0.000 1.077 322 I CA -0.687 60.368 61.300 -0.409 0.000 1.051 322 I CB 2.266 39.885 38.000 -0.634 0.000 1.234 322 I HN 0.698 nan 8.210 nan 0.000 0.425 323 A N 4.870 127.689 122.820 -0.002 0.000 2.594 323 A HA 0.735 5.054 4.320 -0.002 0.000 0.291 323 A C -1.489 176.332 177.584 0.395 0.000 1.105 323 A CA -0.654 51.493 52.037 0.184 0.000 0.694 323 A CB 1.547 20.584 19.000 0.061 0.000 1.291 323 A HN 0.564 nan 8.150 nan 0.000 0.410 324 L N 1.703 123.144 121.223 0.364 0.000 2.534 324 L HA 0.445 4.784 4.340 -0.002 0.000 0.271 324 L C 0.917 177.917 176.870 0.217 0.000 1.178 324 L CA 0.792 55.749 54.840 0.195 0.000 0.907 324 L CB 0.191 42.328 42.059 0.129 0.000 1.164 324 L HN 0.952 nan 8.230 nan 0.000 0.482 325 A N 5.852 128.774 122.820 0.171 0.000 2.477 325 A HA 0.149 4.468 4.320 -0.002 0.000 0.246 325 A C 0.442 178.165 177.584 0.232 0.000 1.078 325 A CA -0.330 51.887 52.037 0.299 0.000 0.770 325 A CB -0.090 19.087 19.000 0.296 0.000 1.011 325 A HN 0.705 nan 8.150 nan 0.000 0.494 326 K N 1.894 122.439 120.400 0.242 0.000 2.451 326 K HA 0.015 4.334 4.320 -0.002 0.000 0.280 326 K C 0.771 177.478 176.600 0.177 0.000 1.020 326 K CA -0.101 56.261 56.287 0.124 0.000 1.008 326 K CB 0.574 33.061 32.500 -0.021 0.000 0.917 326 K HN 0.686 nan 8.250 nan 0.000 0.478 327 K N 1.697 122.162 120.400 0.108 0.000 2.057 327 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 327 K C 0.470 177.114 176.600 0.072 0.000 1.049 327 K CA 1.178 57.540 56.287 0.124 0.000 0.931 327 K CB 0.044 32.602 32.500 0.098 0.000 0.714 327 K HN 0.541 nan 8.250 nan 0.000 0.440 328 N N 0.228 118.934 118.700 0.010 0.000 2.225 328 N HA 0.257 4.996 4.740 -0.002 0.000 0.298 328 N C -0.477 174.997 175.510 -0.061 0.000 1.076 328 N CA -0.402 52.624 53.050 -0.040 0.000 0.792 328 N CB 2.237 40.741 38.487 0.028 0.000 1.498 328 N HN -0.099 nan 8.380 nan 0.000 0.474 329 L N 0.000 121.186 121.223 -0.062 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 329 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 329 L CB 0.000 42.082 42.059 0.038 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502