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 1xdh_1_B 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 58.161 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 S N 0.421 116.105 115.700 -0.026 0.000 1.794 2 S HA -0.129 4.341 4.470 -0.000 0.000 0.246 2 S C -0.310 174.290 174.600 0.001 0.000 1.023 2 S CA 0.848 59.040 58.200 -0.013 0.000 1.311 2 S CB -1.275 61.915 63.200 -0.018 0.000 1.603 2 S HN 0.699 nan 8.310 nan 0.000 0.545 3 N N 1.855 120.558 118.700 0.004 0.000 2.443 3 N HA 0.427 5.167 4.740 -0.000 0.000 0.293 3 N C -1.150 174.378 175.510 0.030 0.000 1.159 3 N CA -0.344 52.723 53.050 0.028 0.000 0.904 3 N CB 1.300 39.820 38.487 0.055 0.000 1.214 3 N HN 0.410 nan 8.380 nan 0.000 0.513 4 D N 0.536 120.959 120.400 0.038 0.000 2.336 4 D HA 0.119 4.759 4.640 -0.000 0.000 0.249 4 D C -0.817 175.521 176.300 0.063 0.000 1.213 4 D CA 0.038 54.060 54.000 0.038 0.000 0.870 4 D CB 0.004 40.815 40.800 0.019 0.000 1.076 4 D HN 0.231 nan 8.370 nan 0.000 0.483 5 N N 4.251 123.005 118.700 0.089 0.000 2.399 5 N HA 0.367 5.106 4.740 -0.000 0.000 0.295 5 N C -0.491 175.156 175.510 0.229 0.000 1.048 5 N CA -0.530 52.623 53.050 0.172 0.000 0.886 5 N CB 1.848 40.414 38.487 0.133 0.000 1.185 5 N HN 0.419 nan 8.380 nan 0.000 0.487 6 I N 1.136 121.860 120.570 0.257 0.000 2.382 6 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 6 I C 0.457 176.697 176.117 0.205 0.000 1.002 6 I CA -0.597 60.819 61.300 0.193 0.000 1.135 6 I CB 1.856 39.916 38.000 0.099 0.000 1.288 6 I HN 0.383 nan 8.210 nan 0.000 0.448 7 E N 6.571 126.840 120.200 0.115 0.000 2.398 7 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 7 E C -1.294 175.253 176.600 -0.089 0.000 1.046 7 E CA -0.232 56.046 56.400 -0.203 0.000 0.908 7 E CB 0.906 30.504 29.700 -0.169 0.000 0.963 7 E HN 0.449 nan 8.360 nan 0.000 0.431 8 L N 4.319 125.435 121.223 -0.178 0.000 2.365 8 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 8 L C -0.656 176.216 176.870 0.003 0.000 1.000 8 L CA -1.229 53.620 54.840 0.016 0.000 0.819 8 L CB 1.663 43.714 42.059 -0.014 0.000 1.284 8 L HN 0.381 nan 8.230 nan 0.000 0.418 9 V N -1.599 118.386 119.914 0.117 0.000 2.628 9 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 9 V C -0.721 175.442 176.094 0.115 0.000 1.045 9 V CA -0.749 61.612 62.300 0.102 0.000 0.905 9 V CB 1.935 33.841 31.823 0.138 0.000 0.997 9 V HN 0.784 nan 8.190 nan 0.000 0.436 10 D N 2.473 122.928 120.400 0.091 0.000 2.304 10 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 10 D C -0.948 175.437 176.300 0.142 0.000 1.089 10 D CA -0.319 53.733 54.000 0.086 0.000 0.910 10 D CB 1.363 42.211 40.800 0.079 0.000 1.199 10 D HN 0.689 nan 8.370 nan 0.000 0.426 11 F N 3.532 123.407 119.950 -0.126 0.000 2.434 11 F HA 0.196 4.723 4.527 -0.000 0.000 0.367 11 F C -0.344 175.393 175.800 -0.105 0.000 1.093 11 F CA -0.753 57.185 58.000 -0.104 0.000 1.085 11 F CB 0.628 39.535 39.000 -0.155 0.000 1.322 11 F HN 0.307 nan 8.300 nan 0.000 0.452 12 Q N 3.941 123.459 119.800 -0.470 0.000 2.457 12 Q HA -0.344 3.996 4.340 -0.000 0.000 0.283 12 Q C 0.195 175.965 176.000 -0.384 0.000 1.234 12 Q CA 1.130 56.567 55.803 -0.611 0.000 0.877 12 Q CB -1.809 26.404 28.738 -0.874 0.000 1.250 12 Q HN 0.976 nan 8.270 nan 0.000 0.481 13 N N -1.154 117.412 118.700 -0.222 0.000 2.693 13 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 13 N C 0.403 175.867 175.510 -0.076 0.000 1.119 13 N CA 1.345 54.338 53.050 -0.096 0.000 0.717 13 N CB -0.414 38.039 38.487 -0.058 0.000 1.071 13 N HN 0.458 nan 8.380 nan 0.000 0.555 14 I N -2.235 118.258 120.570 -0.129 0.000 4.338 14 I HA 0.220 4.390 4.170 -0.000 0.000 0.315 14 I C 0.729 176.828 176.117 -0.029 0.000 1.262 14 I CA 0.477 61.725 61.300 -0.087 0.000 1.298 14 I CB 0.208 38.102 38.000 -0.177 0.000 1.257 14 I HN 0.113 nan 8.210 nan 0.000 0.444 15 M N 0.527 120.105 119.600 -0.037 0.000 2.755 15 M HA 0.505 4.985 4.480 -0.000 0.000 0.273 15 M C -1.815 174.402 176.300 -0.139 0.000 1.278 15 M CA -0.890 54.353 55.300 -0.096 0.000 0.819 15 M CB 2.152 34.688 32.600 -0.105 0.000 1.694 15 M HN 0.005 nan 8.290 nan 0.000 0.460 16 F N -0.246 119.476 119.950 -0.379 0.000 2.626 16 F HA 0.876 5.403 4.527 -0.000 0.000 0.311 16 F C -2.163 173.360 175.800 -0.463 0.000 1.088 16 F CA -0.979 56.772 58.000 -0.415 0.000 0.949 16 F CB 1.163 40.051 39.000 -0.187 0.000 1.322 16 F HN 0.499 nan 8.300 nan 0.000 0.461 17 Y N 0.326 120.734 120.300 0.180 0.000 2.576 17 Y HA 0.847 5.397 4.550 -0.000 0.000 0.346 17 Y C 0.235 176.276 175.900 0.235 0.000 1.018 17 Y CA -1.808 56.346 58.100 0.089 0.000 1.050 17 Y CB 2.204 40.700 38.460 0.060 0.000 1.280 17 Y HN 1.021 nan 8.280 nan 0.000 0.474 18 G N 0.478 109.509 108.800 0.385 0.000 2.612 18 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 18 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 18 G C -1.755 173.317 174.900 0.287 0.000 1.336 18 G CA -0.825 44.453 45.100 0.297 0.000 0.953 18 G HN 0.388 nan 8.290 nan 0.000 0.482 19 D N 0.047 120.577 120.400 0.217 0.000 2.210 19 D HA 0.692 5.331 4.640 -0.000 0.000 0.249 19 D C 0.298 176.743 176.300 0.242 0.000 1.062 19 D CA 0.271 54.408 54.000 0.229 0.000 0.891 19 D CB 1.983 42.844 40.800 0.102 0.000 1.186 19 D HN 0.628 nan 8.370 nan 0.000 0.432 20 A N 1.442 124.493 122.820 0.385 0.000 2.530 20 A HA 0.696 5.016 4.320 -0.000 0.000 0.288 20 A C -1.038 176.740 177.584 0.322 0.000 1.172 20 A CA -0.762 51.408 52.037 0.222 0.000 0.733 20 A CB 1.585 20.553 19.000 -0.054 0.000 1.320 20 A HN 0.468 nan 8.150 nan 0.000 0.419 21 E N -0.001 120.308 120.200 0.181 0.000 2.277 21 E HA 0.669 5.018 4.350 -0.000 0.000 0.266 21 E C -1.398 175.307 176.600 0.175 0.000 0.901 21 E CA -0.839 55.679 56.400 0.197 0.000 0.782 21 E CB 1.894 31.639 29.700 0.074 0.000 1.228 21 E HN 0.360 nan 8.360 nan 0.000 0.424 22 V N -0.215 119.857 119.914 0.262 0.000 2.789 22 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 22 V C 0.265 176.501 176.094 0.236 0.000 1.073 22 V CA -0.016 62.332 62.300 0.080 0.000 0.921 22 V CB 1.293 32.955 31.823 -0.268 0.000 1.009 22 V HN 1.053 nan 8.190 nan 0.000 0.426 23 G N 3.129 112.056 108.800 0.211 0.000 2.712 23 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 23 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 23 G C 0.244 175.252 174.900 0.180 0.000 1.321 23 G CA 0.104 45.379 45.100 0.291 0.000 0.813 23 G HN 1.021 nan 8.290 nan 0.000 0.599 24 D N 0.380 120.877 120.400 0.163 0.000 2.224 24 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 24 D C 1.032 177.385 176.300 0.087 0.000 0.965 24 D CA 1.109 55.176 54.000 0.111 0.000 0.852 24 D CB -0.301 40.561 40.800 0.104 0.000 0.947 24 D HN 0.703 nan 8.370 nan 0.000 0.494 25 N N 0.779 119.535 118.700 0.093 0.000 2.317 25 N HA -0.093 4.647 4.740 -0.000 0.000 0.245 25 N C 0.958 176.503 175.510 0.058 0.000 1.294 25 N CA -0.284 52.805 53.050 0.065 0.000 0.924 25 N CB 1.066 39.587 38.487 0.057 0.000 1.186 25 N HN 0.043 nan 8.380 nan 0.000 0.495 26 Q N -0.265 119.548 119.800 0.022 0.000 1.891 26 Q HA -0.145 4.194 4.340 -0.000 0.000 0.214 26 Q C -0.468 175.515 176.000 -0.029 0.000 0.995 26 Q CA 1.684 57.482 55.803 -0.008 0.000 0.866 26 Q CB -0.288 28.426 28.738 -0.039 0.000 0.931 26 Q HN 0.692 nan 8.270 nan 0.000 0.422 27 Q N 0.936 120.680 119.800 -0.093 0.000 2.430 27 Q HA -0.158 4.181 4.340 -0.000 0.000 0.365 27 Q C -2.313 173.338 176.000 -0.581 0.000 1.399 27 Q CA 0.138 55.794 55.803 -0.245 0.000 1.050 27 Q CB -1.243 27.521 28.738 0.044 0.000 1.201 27 Q HN 0.379 nan 8.270 nan 0.000 0.320 28 P HA 0.416 nan 4.420 nan 0.000 0.278 28 P C -0.550 176.137 177.300 -1.021 0.000 1.238 28 P CA 0.065 62.818 63.100 -0.578 0.000 0.794 28 P CB 0.563 32.029 31.700 -0.389 0.000 0.955 29 F N -1.056 118.799 119.950 -0.158 0.000 2.613 29 F HA 0.390 4.917 4.527 -0.000 0.000 0.310 29 F C 0.345 175.929 175.800 -0.360 0.000 1.085 29 F CA -0.573 57.226 58.000 -0.335 0.000 0.945 29 F CB 1.938 40.635 39.000 -0.506 0.000 1.298 29 F HN 0.003 nan 8.300 nan 0.000 0.455 30 T N 2.451 116.850 114.554 -0.258 0.000 2.794 30 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 30 T C -1.092 173.381 174.700 -0.377 0.000 0.987 30 T CA -0.338 61.650 62.100 -0.187 0.000 0.993 30 T CB 0.380 69.150 68.868 -0.164 0.000 0.939 30 T HN 0.229 nan 8.240 nan 0.000 0.449 31 F N 1.519 121.472 119.950 0.004 0.000 2.546 31 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 31 F C 0.413 176.165 175.800 -0.079 0.000 1.076 31 F CA -1.293 56.663 58.000 -0.074 0.000 0.928 31 F CB 1.188 40.129 39.000 -0.099 0.000 1.189 31 F HN 0.350 nan 8.300 nan 0.000 0.465 32 I N 3.997 124.512 120.570 -0.092 0.000 2.452 32 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 32 I C -0.583 175.447 176.117 -0.144 0.000 1.079 32 I CA -0.063 61.093 61.300 -0.239 0.000 1.387 32 I CB 0.395 38.077 38.000 -0.531 0.000 1.404 32 I HN 0.301 nan 8.210 nan 0.000 0.522 33 L N 6.761 127.895 121.223 -0.148 0.000 2.261 33 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 33 L C -0.352 176.469 176.870 -0.081 0.000 1.059 33 L CA -0.165 54.672 54.840 -0.005 0.000 0.816 33 L CB 0.498 42.735 42.059 0.296 0.000 1.191 33 L HN 0.520 nan 8.230 nan 0.000 0.431 34 D N 1.435 121.803 120.400 -0.053 0.000 2.454 34 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 34 D C 1.130 177.470 176.300 0.066 0.000 1.129 34 D CA -0.432 53.547 54.000 -0.034 0.000 0.877 34 D CB 1.438 42.231 40.800 -0.012 0.000 1.082 34 D HN 0.547 nan 8.370 nan 0.000 0.537 35 T N -0.150 114.444 114.554 0.066 0.000 3.072 35 T HA 0.044 4.393 4.350 -0.000 0.000 0.266 35 T C 1.670 176.613 174.700 0.405 0.000 1.127 35 T CA 0.585 62.808 62.100 0.205 0.000 1.107 35 T CB 0.061 68.913 68.868 -0.025 0.000 0.910 35 T HN 0.313 nan 8.240 nan 0.000 0.513 36 G N 0.965 109.959 108.800 0.324 0.000 2.985 36 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 36 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 36 G C 0.464 175.624 174.900 0.434 0.000 1.165 36 G CA 0.173 45.544 45.100 0.453 0.000 0.776 36 G HN 0.776 nan 8.290 nan 0.000 0.541 37 S N -2.168 113.726 115.700 0.324 0.000 2.732 37 S HA 0.744 5.213 4.470 -0.000 0.000 0.293 37 S C -0.147 174.583 174.600 0.217 0.000 1.159 37 S CA -0.085 58.280 58.200 0.275 0.000 0.847 37 S CB 1.989 65.429 63.200 0.400 0.000 1.169 37 S HN 0.676 nan 8.310 nan 0.000 0.501 38 A N 0.551 123.478 122.820 0.178 0.000 2.592 38 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 38 A C -0.435 177.256 177.584 0.178 0.000 0.998 38 A CA -0.490 51.647 52.037 0.167 0.000 0.983 38 A CB -0.744 18.336 19.000 0.133 0.000 1.240 38 A HN 0.702 nan 8.150 nan 0.000 0.535 39 N N -0.631 118.195 118.700 0.211 0.000 2.240 39 N HA 0.627 5.366 4.740 -0.000 0.000 0.302 39 N C -1.223 174.453 175.510 0.278 0.000 1.106 39 N CA -0.463 52.741 53.050 0.257 0.000 0.778 39 N CB 2.292 40.935 38.487 0.260 0.000 1.431 39 N HN 0.205 nan 8.380 nan 0.000 0.479 40 L N 3.010 124.416 121.223 0.304 0.000 2.309 40 L HA 0.697 5.036 4.340 -0.000 0.000 0.282 40 L C -1.337 175.770 176.870 0.394 0.000 1.036 40 L CA -0.505 54.472 54.840 0.229 0.000 0.806 40 L CB 0.330 42.503 42.059 0.190 0.000 1.220 40 L HN 0.628 nan 8.230 nan 0.000 0.429 41 W N 4.655 126.094 121.300 0.232 0.000 3.217 41 W HA 0.767 5.426 4.660 -0.000 0.000 0.323 41 W C -2.289 174.332 176.519 0.170 0.000 1.216 41 W CA -1.033 56.430 57.345 0.197 0.000 1.194 41 W CB 0.923 30.442 29.460 0.098 0.000 1.397 41 W HN 0.386 nan 8.180 nan 0.000 0.537 42 V N 3.093 123.232 119.914 0.375 0.000 2.876 42 V HA 0.441 4.561 4.120 -0.000 0.000 0.312 42 V C -2.006 174.243 176.094 0.259 0.000 1.085 42 V CA -2.226 60.080 62.300 0.011 0.000 0.945 42 V CB 2.849 34.317 31.823 -0.593 0.000 1.017 42 V HN 0.298 nan 8.190 nan 0.000 0.428 43 P HA 0.107 nan 4.420 nan 0.000 0.271 43 P C -0.232 177.200 177.300 0.221 0.000 1.226 43 P CA 0.356 63.626 63.100 0.283 0.000 0.765 43 P CB 1.032 32.940 31.700 0.346 0.000 0.835 44 S N 2.154 117.961 115.700 0.178 0.000 2.593 44 S HA 0.052 4.521 4.470 -0.000 0.000 0.269 44 S C 1.462 176.161 174.600 0.165 0.000 1.334 44 S CA -0.654 57.664 58.200 0.196 0.000 1.015 44 S CB 0.549 63.833 63.200 0.139 0.000 0.912 44 S HN 0.310 nan 8.310 nan 0.000 0.541 45 V N 3.762 123.758 119.914 0.135 0.000 2.913 45 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 45 V C 1.747 177.888 176.094 0.078 0.000 1.098 45 V CA 1.541 63.895 62.300 0.089 0.000 1.121 45 V CB -0.484 31.363 31.823 0.039 0.000 0.714 45 V HN 0.733 nan 8.190 nan 0.000 0.487 46 K N -0.482 119.980 120.400 0.102 0.000 2.525 46 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 46 K C 0.687 177.342 176.600 0.092 0.000 1.029 46 K CA 0.262 56.610 56.287 0.102 0.000 1.029 46 K CB -0.885 31.708 32.500 0.155 0.000 0.814 46 K HN 0.530 nan 8.250 nan 0.000 0.503 47 c N 2.863 121.518 118.600 0.091 0.000 2.482 47 c HA 0.192 4.761 4.570 -0.000 0.000 0.378 47 c C 1.616 175.742 174.090 0.061 0.000 1.284 47 c CA -0.160 56.214 56.329 0.074 0.000 1.826 47 c CB -0.563 41.999 42.510 0.087 0.000 2.473 47 c HN 0.566 nan 8.230 nan 0.000 0.562 48 T N 1.375 115.956 114.554 0.045 0.000 3.129 48 T HA 0.162 4.512 4.350 -0.000 0.000 0.267 48 T C 0.496 175.213 174.700 0.028 0.000 1.018 48 T CA -0.128 61.992 62.100 0.033 0.000 0.903 48 T CB -0.370 68.513 68.868 0.024 0.000 1.067 48 T HN 0.660 nan 8.240 nan 0.000 0.549 49 T N 2.123 116.700 114.554 0.038 0.000 2.900 49 T HA 0.471 4.821 4.350 -0.000 0.000 0.307 49 T C 1.815 176.536 174.700 0.035 0.000 1.065 49 T CA 0.087 62.209 62.100 0.037 0.000 1.105 49 T CB 0.848 69.746 68.868 0.050 0.000 0.979 49 T HN 0.339 nan 8.240 nan 0.000 0.544 50 A N 2.225 125.058 122.820 0.023 0.000 1.978 50 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 50 A C 2.457 180.037 177.584 -0.006 0.000 1.170 50 A CA 1.892 53.931 52.037 0.002 0.000 0.636 50 A CB -1.335 17.662 19.000 -0.004 0.000 0.810 50 A HN 0.944 nan 8.150 nan 0.000 0.448 51 G N -0.850 107.973 108.800 0.039 0.000 2.433 51 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.216 51 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.216 51 G C 1.549 176.449 174.900 0.000 0.000 1.186 51 G CA 1.296 46.421 45.100 0.041 0.000 0.779 51 G HN 0.525 nan 8.290 nan 0.000 0.543 52 c N 0.202 118.875 118.600 0.121 0.000 2.419 52 c HA 0.091 4.661 4.570 -0.000 0.000 0.283 52 c C 2.648 176.741 174.090 0.005 0.000 1.373 52 c CA 0.016 56.410 56.329 0.108 0.000 1.781 52 c CB -0.922 41.673 42.510 0.141 0.000 1.886 52 c HN 0.308 nan 8.230 nan 0.000 0.520 53 L N 1.400 122.609 121.223 -0.023 0.000 2.275 53 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 53 L C 2.637 179.448 176.870 -0.099 0.000 1.119 53 L CA 2.109 56.921 54.840 -0.048 0.000 0.790 53 L CB -1.124 40.911 42.059 -0.039 0.000 0.919 53 L HN 0.526 nan 8.230 nan 0.000 0.443 54 T N -4.713 109.753 114.554 -0.146 0.000 3.086 54 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 54 T C 0.806 175.339 174.700 -0.278 0.000 1.074 54 T CA -0.240 61.735 62.100 -0.208 0.000 0.988 54 T CB 0.188 68.917 68.868 -0.233 0.000 0.988 54 T HN -0.106 nan 8.240 nan 0.000 0.530 55 K N 1.423 121.683 120.400 -0.234 0.000 2.166 55 K HA 0.404 4.723 4.320 -0.000 0.000 0.245 55 K C -0.873 175.622 176.600 -0.176 0.000 0.967 55 K CA -0.738 55.414 56.287 -0.225 0.000 0.863 55 K CB 0.931 33.361 32.500 -0.118 0.000 1.107 55 K HN 0.368 nan 8.250 nan 0.000 0.436 56 H N 0.733 119.809 119.070 0.010 0.000 2.848 56 H HA 0.227 4.783 4.556 -0.000 0.000 0.317 56 H C -0.162 175.359 175.328 0.322 0.000 1.046 56 H CA 0.131 56.226 56.048 0.079 0.000 1.470 56 H CB 0.283 30.022 29.762 -0.037 0.000 1.483 56 H HN 0.114 nan 8.280 nan 0.000 0.548 57 L N 3.062 124.525 121.223 0.399 0.000 2.334 57 L HA 0.275 4.614 4.340 -0.000 0.000 0.273 57 L C -0.682 176.517 176.870 0.547 0.000 1.013 57 L CA -1.196 53.891 54.840 0.411 0.000 0.816 57 L CB 1.244 43.428 42.059 0.209 0.000 1.278 57 L HN 0.588 nan 8.230 nan 0.000 0.431 58 Y N 1.893 122.413 120.300 0.366 0.000 2.367 58 Y HA 0.245 4.795 4.550 -0.000 0.000 0.342 58 Y C -0.440 175.584 175.900 0.208 0.000 0.979 58 Y CA -0.638 57.685 58.100 0.373 0.000 1.161 58 Y CB 0.760 39.338 38.460 0.196 0.000 1.155 58 Y HN 0.420 nan 8.280 nan 0.000 0.503 59 D N 3.857 124.062 120.400 -0.325 0.000 2.412 59 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 59 D C 0.786 176.649 176.300 -0.728 0.000 1.093 59 D CA 0.129 53.886 54.000 -0.404 0.000 0.850 59 D CB 1.278 41.986 40.800 -0.153 0.000 1.046 59 D HN 0.722 nan 8.370 nan 0.000 0.507 60 S N 1.413 116.597 115.700 -0.860 0.000 2.453 60 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 60 S C 1.757 176.087 174.600 -0.450 0.000 1.005 60 S CA 0.872 58.559 58.200 -0.855 0.000 0.949 60 S CB -0.165 62.355 63.200 -1.133 0.000 0.774 60 S HN 0.359 nan 8.310 nan 0.000 0.510 61 S N 1.406 116.939 115.700 -0.278 0.000 2.522 61 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 61 S C 1.437 176.010 174.600 -0.044 0.000 0.986 61 S CA 0.007 58.147 58.200 -0.100 0.000 0.929 61 S CB -0.332 62.828 63.200 -0.066 0.000 0.769 61 S HN 0.396 nan 8.310 nan 0.000 0.529 62 K N 1.446 121.802 120.400 -0.072 0.000 2.458 62 K HA 0.247 4.566 4.320 -0.000 0.000 0.194 62 K C 0.171 176.793 176.600 0.037 0.000 1.024 62 K CA 0.070 56.348 56.287 -0.015 0.000 1.108 62 K CB 0.336 32.821 32.500 -0.026 0.000 0.846 62 K HN 0.355 nan 8.250 nan 0.000 0.518 63 S N 0.334 116.076 115.700 0.070 0.000 2.659 63 S HA 0.308 4.778 4.470 -0.000 0.000 0.312 63 S C 0.693 175.413 174.600 0.200 0.000 1.114 63 S CA -0.714 57.581 58.200 0.159 0.000 1.063 63 S CB 1.157 64.509 63.200 0.255 0.000 0.996 63 S HN 0.123 nan 8.310 nan 0.000 0.478 64 R N 1.584 122.178 120.500 0.158 0.000 2.092 64 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 64 R C 2.046 178.447 176.300 0.168 0.000 1.119 64 R CA 1.928 58.115 56.100 0.146 0.000 0.970 64 R CB -0.565 29.796 30.300 0.101 0.000 0.864 64 R HN 0.817 nan 8.270 nan 0.000 0.440 65 T N -1.921 112.743 114.554 0.183 0.000 3.072 65 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 65 T C 0.595 175.437 174.700 0.237 0.000 1.127 65 T CA 0.111 62.318 62.100 0.178 0.000 1.107 65 T CB -0.406 68.560 68.868 0.165 0.000 0.910 65 T HN 0.182 nan 8.240 nan 0.000 0.513 66 Y N 4.076 124.491 120.300 0.193 0.000 2.712 66 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 66 Y C 0.036 176.040 175.900 0.174 0.000 1.225 66 Y CA -1.061 57.184 58.100 0.242 0.000 1.499 66 Y CB 0.276 38.900 38.460 0.273 0.000 1.288 66 Y HN 0.420 nan 8.280 nan 0.000 0.575 67 E N 5.476 125.319 120.200 -0.595 0.000 2.263 67 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 67 E C -1.477 174.664 176.600 -0.764 0.000 0.884 67 E CA -1.264 54.762 56.400 -0.624 0.000 0.766 67 E CB 1.732 31.303 29.700 -0.215 0.000 1.196 67 E HN 0.610 nan 8.360 nan 0.000 0.416 68 K N 2.265 122.267 120.400 -0.664 0.000 2.319 68 K HA 0.017 4.337 4.320 -0.000 0.000 0.265 68 K C -0.623 175.927 176.600 -0.083 0.000 1.000 68 K CA 0.208 56.337 56.287 -0.263 0.000 0.943 68 K CB 0.856 33.324 32.500 -0.052 0.000 0.950 68 K HN 0.664 nan 8.250 nan 0.000 0.485 69 D N 1.118 121.546 120.400 0.046 0.000 2.971 69 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 69 D C 0.845 177.198 176.300 0.088 0.000 1.406 69 D CA 1.192 55.227 54.000 0.058 0.000 1.328 69 D CB -0.034 40.817 40.800 0.084 0.000 1.369 69 D HN 0.815 nan 8.370 nan 0.000 0.364 70 G N 0.656 109.559 108.800 0.172 0.000 2.179 70 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 70 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 70 G C 0.364 175.338 174.900 0.123 0.000 0.977 70 G CA 0.853 45.991 45.100 0.064 0.000 0.641 70 G HN 0.471 nan 8.290 nan 0.000 0.533 71 T N 2.006 116.679 114.554 0.198 0.000 2.853 71 T HA 0.365 4.715 4.350 -0.000 0.000 0.298 71 T C 0.711 175.506 174.700 0.159 0.000 0.978 71 T CA 0.257 62.469 62.100 0.188 0.000 1.152 71 T CB 0.892 69.916 68.868 0.260 0.000 0.914 71 T HN 0.377 nan 8.240 nan 0.000 0.539 72 K N 2.598 123.044 120.400 0.076 0.000 2.412 72 K HA 0.364 4.684 4.320 -0.000 0.000 0.281 72 K C -0.378 176.171 176.600 -0.086 0.000 1.027 72 K CA -0.333 55.959 56.287 0.007 0.000 0.989 72 K CB 0.473 32.974 32.500 0.003 0.000 0.935 72 K HN 0.356 nan 8.250 nan 0.000 0.475 73 V N 1.210 120.986 119.914 -0.231 0.000 2.709 73 V HA 0.326 4.445 4.120 -0.000 0.000 0.308 73 V C -0.546 175.384 176.094 -0.274 0.000 1.062 73 V CA -1.036 61.068 62.300 -0.327 0.000 0.901 73 V CB 1.708 33.085 31.823 -0.743 0.000 1.003 73 V HN 0.784 nan 8.190 nan 0.000 0.425 74 E N 3.506 123.577 120.200 -0.215 0.000 2.145 74 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 74 E C -1.200 175.253 176.600 -0.245 0.000 0.906 74 E CA -0.926 55.345 56.400 -0.216 0.000 0.761 74 E CB 1.743 31.351 29.700 -0.154 0.000 1.116 74 E HN 0.701 nan 8.360 nan 0.000 0.408 75 M N 4.789 124.200 119.600 -0.315 0.000 2.080 75 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 75 M C -1.434 174.590 176.300 -0.460 0.000 1.173 75 M CA -0.423 54.644 55.300 -0.388 0.000 1.052 75 M CB 0.772 33.130 32.600 -0.404 0.000 1.577 75 M HN 0.324 nan 8.290 nan 0.000 0.455 76 N N 4.819 123.235 118.700 -0.473 0.000 2.400 76 N HA 0.418 5.158 4.740 -0.000 0.000 0.288 76 N C -1.615 173.587 175.510 -0.513 0.000 1.024 76 N CA -0.148 52.682 53.050 -0.368 0.000 0.894 76 N CB 1.264 39.635 38.487 -0.194 0.000 1.173 76 N HN 0.553 nan 8.380 nan 0.000 0.487 77 Y N -0.688 119.569 120.300 -0.073 0.000 2.633 77 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 77 Y C 1.618 177.519 175.900 0.002 0.000 1.045 77 Y CA -1.027 57.062 58.100 -0.019 0.000 1.098 77 Y CB 0.694 39.120 38.460 -0.057 0.000 1.296 77 Y HN 0.087 nan 8.280 nan 0.000 0.494 78 V N -0.314 119.730 119.914 0.217 0.000 2.392 78 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 78 V C 1.377 177.560 176.094 0.149 0.000 1.059 78 V CA 2.508 64.883 62.300 0.124 0.000 1.051 78 V CB -0.514 31.373 31.823 0.107 0.000 0.658 78 V HN 0.804 nan 8.190 nan 0.000 0.455 79 S N -1.047 114.778 115.700 0.208 0.000 2.556 79 S HA 0.510 4.980 4.470 -0.000 0.000 0.216 79 S C 0.531 175.311 174.600 0.301 0.000 0.970 79 S CA 0.664 59.013 58.200 0.248 0.000 0.912 79 S CB 0.402 63.783 63.200 0.303 0.000 0.790 79 S HN 0.862 nan 8.310 nan 0.000 0.504 80 G N -0.189 108.739 108.800 0.213 0.000 2.359 80 G HA2 0.309 4.268 3.960 -0.000 0.000 0.293 80 G HA3 0.309 4.268 3.960 -0.000 0.000 0.293 80 G C -1.430 173.500 174.900 0.049 0.000 1.300 80 G CA -0.755 44.451 45.100 0.178 0.000 0.888 80 G HN 0.024 nan 8.290 nan 0.000 0.541 81 T N -0.047 114.502 114.554 -0.008 0.000 2.886 81 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 81 T C -0.123 174.464 174.700 -0.188 0.000 1.012 81 T CA 0.038 62.074 62.100 -0.108 0.000 0.982 81 T CB 1.563 70.379 68.868 -0.087 0.000 1.018 81 T HN 1.789 nan 8.240 nan 0.000 0.451 82 V N 0.020 119.731 119.914 -0.338 0.000 3.001 82 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 82 V C -0.498 175.346 176.094 -0.417 0.000 1.099 82 V CA -0.634 61.388 62.300 -0.463 0.000 0.989 82 V CB 2.153 33.431 31.823 -0.909 0.000 1.040 82 V HN 0.823 nan 8.190 nan 0.000 0.434 83 S N 0.598 116.085 115.700 -0.354 0.000 2.599 83 S HA 1.040 5.509 4.470 -0.000 0.000 0.287 83 S C 0.121 174.561 174.600 -0.268 0.000 1.105 83 S CA 0.081 58.111 58.200 -0.282 0.000 0.899 83 S CB 1.775 64.867 63.200 -0.180 0.000 1.100 83 S HN 1.764 nan 8.310 nan 0.000 0.482 84 G N 0.605 109.261 108.800 -0.240 0.000 2.485 84 G HA2 0.532 4.492 3.960 -0.000 0.000 0.182 84 G HA3 0.532 4.492 3.960 -0.000 0.000 0.182 84 G C -2.124 172.695 174.900 -0.135 0.000 1.172 84 G CA -0.504 44.467 45.100 -0.215 0.000 0.996 84 G HN 0.897 nan 8.290 nan 0.000 0.496 85 F N -1.380 118.454 119.950 -0.194 0.000 2.599 85 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 85 F C -1.074 174.591 175.800 -0.225 0.000 1.076 85 F CA -1.946 55.940 58.000 -0.191 0.000 0.937 85 F CB 1.102 40.063 39.000 -0.064 0.000 1.282 85 F HN 0.331 nan 8.300 nan 0.000 0.460 86 F N 1.690 121.676 119.950 0.060 0.000 2.518 86 F HA 0.501 5.027 4.527 -0.001 0.000 0.359 86 F C 0.761 176.540 175.800 -0.034 0.000 1.118 86 F CA 0.505 58.454 58.000 -0.086 0.000 1.287 86 F CB 0.948 39.911 39.000 -0.062 0.000 1.132 86 F HN 0.618 nan 8.300 nan 0.000 0.587 87 S N 1.799 117.422 115.700 -0.129 0.000 2.740 87 S HA 0.691 5.161 4.470 -0.000 0.000 0.300 87 S C -1.146 173.315 174.600 -0.232 0.000 1.147 87 S CA -1.021 57.104 58.200 -0.125 0.000 0.871 87 S CB 2.467 65.590 63.200 -0.129 0.000 1.173 87 S HN 0.525 nan 8.310 nan 0.000 0.510 88 K N 0.809 121.245 120.400 0.059 0.000 2.501 88 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 88 K C -2.183 174.697 176.600 0.466 0.000 0.934 88 K CA -0.399 56.028 56.287 0.234 0.000 0.797 88 K CB 1.609 34.150 32.500 0.068 0.000 1.270 88 K HN 0.578 nan 8.250 nan 0.000 0.431 89 D N 2.149 122.872 120.400 0.538 0.000 2.725 89 D HA 0.146 4.786 4.640 -0.000 0.000 0.292 89 D C -1.711 174.732 176.300 0.238 0.000 1.288 89 D CA -0.607 53.643 54.000 0.417 0.000 0.784 89 D CB 1.276 42.401 40.800 0.541 0.000 1.308 89 D HN 0.435 nan 8.370 nan 0.000 0.429 90 L N 1.771 123.101 121.223 0.178 0.000 2.565 90 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 90 L C -0.736 176.158 176.870 0.040 0.000 1.137 90 L CA 0.164 55.068 54.840 0.107 0.000 0.915 90 L CB 0.023 42.143 42.059 0.102 0.000 1.232 90 L HN 0.155 nan 8.230 nan 0.000 0.473 91 V N 4.746 124.661 119.914 0.001 0.000 2.385 91 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 91 V C 0.514 176.558 176.094 -0.085 0.000 1.043 91 V CA -0.404 61.842 62.300 -0.089 0.000 0.906 91 V CB 1.087 32.814 31.823 -0.161 0.000 0.995 91 V HN 0.765 nan 8.190 nan 0.000 0.467 92 T N 5.274 119.794 114.554 -0.056 0.000 2.753 92 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 92 T C -0.166 174.496 174.700 -0.064 0.000 0.981 92 T CA -0.297 61.778 62.100 -0.043 0.000 0.956 92 T CB 0.966 69.833 68.868 -0.001 0.000 0.936 92 T HN 0.586 nan 8.240 nan 0.000 0.463 93 V N 1.834 121.694 119.914 -0.091 0.000 2.334 93 V HA 0.887 5.007 4.120 -0.000 0.000 0.281 93 V C 0.934 177.002 176.094 -0.044 0.000 1.016 93 V CA -0.127 62.116 62.300 -0.095 0.000 0.832 93 V CB 0.131 31.854 31.823 -0.166 0.000 0.999 93 V HN 1.059 nan 8.190 nan 0.000 0.439 94 G N 5.935 114.732 108.800 -0.006 0.000 2.596 94 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.304 94 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.304 94 G C 0.427 175.337 174.900 0.016 0.000 1.189 94 G CA 0.978 46.091 45.100 0.023 0.000 0.986 94 G HN 1.608 nan 8.290 nan 0.000 0.548 95 N N 0.581 119.290 118.700 0.016 0.000 2.230 95 N HA 0.395 5.134 4.740 -0.000 0.000 0.202 95 N C 0.686 176.196 175.510 0.001 0.000 1.119 95 N CA 0.213 53.270 53.050 0.012 0.000 0.851 95 N CB 0.197 38.694 38.487 0.017 0.000 0.990 95 N HN 0.657 nan 8.380 nan 0.000 0.497 96 L N -0.813 120.404 121.223 -0.011 0.000 2.352 96 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 96 L C -0.054 176.796 176.870 -0.034 0.000 1.034 96 L CA -0.921 53.906 54.840 -0.022 0.000 0.806 96 L CB 1.731 43.770 42.059 -0.033 0.000 1.244 96 L HN 0.004 nan 8.230 nan 0.000 0.447 97 S N 1.480 117.161 115.700 -0.032 0.000 2.537 97 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 97 S C -1.518 173.068 174.600 -0.022 0.000 1.148 97 S CA -0.598 57.586 58.200 -0.028 0.000 0.868 97 S CB 1.590 64.789 63.200 -0.003 0.000 1.115 97 S HN 0.566 nan 8.310 nan 0.000 0.461 98 L N 0.834 122.046 121.223 -0.017 0.000 2.591 98 L HA 0.725 5.064 4.340 -0.000 0.000 0.257 98 L C -3.183 173.732 176.870 0.074 0.000 0.935 98 L CA -2.155 52.695 54.840 0.017 0.000 0.873 98 L CB 1.835 43.891 42.059 -0.006 0.000 1.397 98 L HN 0.346 nan 8.230 nan 0.000 0.414 99 P HA 0.193 nan 4.420 nan 0.000 0.264 99 P C -1.752 175.696 177.300 0.246 0.000 1.193 99 P CA 0.675 63.863 63.100 0.148 0.000 0.763 99 P CB 0.031 31.792 31.700 0.101 0.000 0.810 100 Y N 1.396 121.746 120.300 0.084 0.000 2.482 100 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 100 Y C -0.226 175.798 175.900 0.206 0.000 1.091 100 Y CA -1.165 56.992 58.100 0.094 0.000 1.027 100 Y CB 1.947 40.437 38.460 0.049 0.000 1.306 100 Y HN 0.138 nan 8.280 nan 0.000 0.446 101 K N 6.070 126.263 120.400 -0.345 0.000 2.349 101 K HA 0.437 4.757 4.320 -0.000 0.000 0.288 101 K C -1.240 175.359 176.600 -0.001 0.000 1.058 101 K CA -0.013 56.153 56.287 -0.201 0.000 0.953 101 K CB 0.203 32.465 32.500 -0.397 0.000 0.997 101 K HN 0.525 nan 8.250 nan 0.000 0.477 102 F N 2.227 122.228 119.950 0.084 0.000 2.726 102 F HA 0.610 5.137 4.527 -0.000 0.000 0.324 102 F C -1.151 174.777 175.800 0.215 0.000 1.140 102 F CA -1.417 56.686 58.000 0.171 0.000 0.964 102 F CB 0.846 39.915 39.000 0.115 0.000 1.399 102 F HN 0.135 nan 8.300 nan 0.000 0.491 103 I N 1.263 121.920 120.570 0.144 0.000 2.378 103 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 103 I C -0.815 175.244 176.117 -0.097 0.000 0.992 103 I CA -0.619 60.580 61.300 -0.168 0.000 1.154 103 I CB 1.824 39.714 38.000 -0.184 0.000 1.315 103 I HN 0.588 nan 8.210 nan 0.000 0.448 104 E N 5.447 125.364 120.200 -0.473 0.000 2.105 104 E HA 0.255 4.605 4.350 -0.000 0.000 0.285 104 E C -0.854 175.473 176.600 -0.455 0.000 1.055 104 E CA -0.419 55.737 56.400 -0.406 0.000 0.843 104 E CB 1.591 30.829 29.700 -0.770 0.000 1.067 104 E HN 0.285 nan 8.360 nan 0.000 0.398 105 V N 5.415 125.231 119.914 -0.163 0.000 2.498 105 V HA 0.089 4.209 4.120 -0.000 0.000 0.279 105 V C 1.086 177.110 176.094 -0.117 0.000 1.048 105 V CA 0.170 62.338 62.300 -0.221 0.000 0.967 105 V CB 0.851 32.480 31.823 -0.323 0.000 0.988 105 V HN 0.639 nan 8.190 nan 0.000 0.473 106 I N -0.292 120.213 120.570 -0.108 0.000 4.227 106 I HA 0.525 4.695 4.170 -0.000 0.000 0.334 106 I C 0.079 176.178 176.117 -0.030 0.000 1.341 106 I CA 0.131 61.424 61.300 -0.012 0.000 1.123 106 I CB 0.886 38.929 38.000 0.072 0.000 1.097 106 I HN 0.490 nan 8.210 nan 0.000 0.399 107 D N 1.507 121.851 120.400 -0.093 0.000 2.757 107 D HA 0.348 4.987 4.640 -0.000 0.000 0.249 107 D C 0.427 176.642 176.300 -0.142 0.000 1.168 107 D CA -0.089 53.861 54.000 -0.084 0.000 0.870 107 D CB 2.081 42.839 40.800 -0.071 0.000 1.411 107 D HN 0.206 nan 8.370 nan 0.000 0.525 108 T N 0.023 114.523 114.554 -0.090 0.000 3.043 108 T HA 0.134 4.484 4.350 -0.000 0.000 0.272 108 T C 1.054 175.758 174.700 0.005 0.000 0.990 108 T CA -0.306 61.724 62.100 -0.116 0.000 0.897 108 T CB -0.011 68.776 68.868 -0.134 0.000 1.111 108 T HN 0.110 nan 8.240 nan 0.000 0.529 109 N N 2.284 120.993 118.700 0.014 0.000 2.289 109 N HA 0.029 4.768 4.740 -0.000 0.000 0.184 109 N C 2.000 177.548 175.510 0.063 0.000 1.016 109 N CA 1.346 54.420 53.050 0.041 0.000 0.872 109 N CB -0.652 37.849 38.487 0.023 0.000 0.973 109 N HN 0.652 nan 8.380 nan 0.000 0.433 110 G N -1.678 107.152 108.800 0.051 0.000 2.776 110 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 110 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 110 G C 0.709 175.724 174.900 0.191 0.000 1.145 110 G CA -0.153 44.993 45.100 0.076 0.000 0.791 110 G HN 0.379 nan 8.290 nan 0.000 0.530 111 F N 0.188 120.135 119.950 -0.005 0.000 2.735 111 F HA 0.359 4.886 4.527 -0.000 0.000 0.308 111 F C -0.004 175.860 175.800 0.106 0.000 1.112 111 F CA -0.634 57.391 58.000 0.042 0.000 1.235 111 F CB 0.760 39.736 39.000 -0.040 0.000 1.027 111 F HN -0.056 nan 8.300 nan 0.000 0.528 112 E N 1.551 121.837 120.200 0.143 0.000 2.222 112 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 112 E C -1.636 175.003 176.600 0.066 0.000 0.982 112 E CA -1.617 54.818 56.400 0.059 0.000 0.842 112 E CB 0.982 30.718 29.700 0.060 0.000 1.144 112 E HN 0.091 nan 8.360 nan 0.000 0.397 113 P HA 0.092 nan 4.420 nan 0.000 0.257 113 P C 0.815 178.089 177.300 -0.044 0.000 1.281 113 P CA 0.254 63.355 63.100 0.002 0.000 0.826 113 P CB 0.389 32.096 31.700 0.013 0.000 1.237 114 T N -0.504 114.009 114.554 -0.069 0.000 2.746 114 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 114 T C 1.478 176.027 174.700 -0.251 0.000 1.039 114 T CA 1.112 63.140 62.100 -0.120 0.000 1.142 114 T CB -0.707 68.097 68.868 -0.107 0.000 0.866 114 T HN 0.051 nan 8.240 nan 0.000 0.444 115 Y N 1.924 121.872 120.300 -0.587 0.000 2.145 115 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 115 Y C 2.713 178.323 175.900 -0.484 0.000 1.145 115 Y CA 1.368 59.064 58.100 -0.673 0.000 1.148 115 Y CB -0.877 37.291 38.460 -0.487 0.000 0.981 115 Y HN 0.117 nan 8.280 nan 0.000 0.507 116 T N 0.268 114.641 114.554 -0.302 0.000 2.821 116 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 116 T C 2.029 176.550 174.700 -0.298 0.000 1.046 116 T CA 1.237 63.145 62.100 -0.319 0.000 1.139 116 T CB -0.598 68.177 68.868 -0.155 0.000 0.871 116 T HN 0.438 nan 8.240 nan 0.000 0.454 117 A N 1.108 123.797 122.820 -0.218 0.000 2.066 117 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 117 A C 1.491 178.949 177.584 -0.210 0.000 1.157 117 A CA 0.455 52.403 52.037 -0.149 0.000 0.670 117 A CB -0.093 18.876 19.000 -0.052 0.000 0.804 117 A HN 0.428 nan 8.150 nan 0.000 0.453 118 S N -0.981 114.525 115.700 -0.324 0.000 2.687 118 S HA 0.398 4.867 4.470 -0.000 0.000 0.283 118 S C 1.018 175.283 174.600 -0.558 0.000 1.170 118 S CA 0.105 58.075 58.200 -0.383 0.000 1.008 118 S CB 1.478 64.599 63.200 -0.133 0.000 1.026 118 S HN 0.514 nan 8.310 nan 0.000 0.541 119 T N -1.279 112.959 114.554 -0.526 0.000 3.105 119 T HA 0.272 4.621 4.350 -0.000 0.000 0.253 119 T C 0.191 174.533 174.700 -0.598 0.000 1.047 119 T CA -0.473 61.329 62.100 -0.497 0.000 0.944 119 T CB -0.842 67.836 68.868 -0.316 0.000 1.016 119 T HN 0.495 nan 8.240 nan 0.000 0.544 120 F N 0.724 120.179 119.950 -0.825 0.000 2.382 120 F HA 0.630 5.157 4.527 -0.000 0.000 0.331 120 F C 0.545 176.095 175.800 -0.416 0.000 1.121 120 F CA -1.261 56.293 58.000 -0.743 0.000 1.183 120 F CB 0.769 39.274 39.000 -0.826 0.000 1.207 120 F HN -0.225 nan 8.300 nan 0.000 0.555 121 D N 1.118 121.387 120.400 -0.219 0.000 2.338 121 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 121 D C 0.870 177.156 176.300 -0.023 0.000 0.967 121 D CA 1.040 54.962 54.000 -0.129 0.000 0.896 121 D CB 0.524 41.297 40.800 -0.044 0.000 1.028 121 D HN 0.763 nan 8.370 nan 0.000 0.493 122 G N -0.213 108.398 108.800 -0.316 0.000 2.782 122 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 122 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 122 G C -1.544 172.998 174.900 -0.598 0.000 1.315 122 G CA -0.617 43.942 45.100 -0.903 0.000 0.791 122 G HN -0.016 nan 8.290 nan 0.000 0.519 123 I N 0.328 120.337 120.570 -0.935 0.000 2.545 123 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 123 I C -1.127 174.893 176.117 -0.162 0.000 1.040 123 I CA -0.651 60.413 61.300 -0.394 0.000 1.068 123 I CB 2.402 40.183 38.000 -0.365 0.000 1.251 123 I HN 0.285 nan 8.210 nan 0.000 0.424 124 L N 5.478 126.634 121.223 -0.112 0.000 2.318 124 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 124 L C 0.305 177.115 176.870 -0.101 0.000 1.008 124 L CA -0.264 54.432 54.840 -0.239 0.000 0.846 124 L CB 1.089 42.816 42.059 -0.554 0.000 1.220 124 L HN 0.728 nan 8.230 nan 0.000 0.423 125 G N 4.538 113.342 108.800 0.006 0.000 2.432 125 G HA2 0.412 4.372 3.960 -0.000 0.000 0.257 125 G HA3 0.412 4.372 3.960 -0.000 0.000 0.257 125 G C -0.041 174.878 174.900 0.031 0.000 1.238 125 G CA -0.398 44.750 45.100 0.079 0.000 0.838 125 G HN 0.704 nan 8.290 nan 0.000 0.547 126 L N 2.648 123.911 121.223 0.066 0.000 3.289 126 L HA 0.301 4.641 4.340 -0.000 0.000 0.291 126 L C 1.383 178.516 176.870 0.439 0.000 1.279 126 L CA -0.403 54.453 54.840 0.026 0.000 1.025 126 L CB 0.432 42.258 42.059 -0.388 0.000 1.413 126 L HN 0.683 nan 8.230 nan 0.000 0.593 127 G N -0.952 108.092 108.800 0.407 0.000 2.574 127 G HA2 0.282 4.242 3.960 -0.000 0.000 0.248 127 G HA3 0.282 4.242 3.960 -0.000 0.000 0.248 127 G C -1.352 173.723 174.900 0.291 0.000 1.422 127 G CA -0.345 45.026 45.100 0.451 0.000 1.051 127 G HN 0.005 nan 8.290 nan 0.000 0.560 128 W N -0.820 120.505 121.300 0.041 0.000 2.415 128 W HA 0.516 5.175 4.660 -0.000 0.000 0.355 128 W C 1.675 178.212 176.519 0.030 0.000 1.161 128 W CA -0.677 56.699 57.345 0.050 0.000 1.315 128 W CB 1.613 30.989 29.460 -0.141 0.000 1.261 128 W HN 0.544 nan 8.180 nan 0.000 0.636 129 K N 0.303 120.865 120.400 0.269 0.000 2.113 129 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 129 K C 0.870 177.529 176.600 0.099 0.000 1.047 129 K CA 2.171 58.541 56.287 0.139 0.000 0.928 129 K CB -0.083 32.483 32.500 0.110 0.000 0.716 129 K HN 0.414 nan 8.250 nan 0.000 0.446 130 D N 0.536 120.998 120.400 0.105 0.000 2.310 130 D HA -0.110 4.529 4.640 -0.000 0.000 0.212 130 D C 1.524 177.816 176.300 -0.014 0.000 0.965 130 D CA 0.431 54.451 54.000 0.032 0.000 0.879 130 D CB 0.080 40.886 40.800 0.011 0.000 0.921 130 D HN 0.164 nan 8.370 nan 0.000 0.510 131 L N 0.420 121.632 121.223 -0.017 0.000 2.270 131 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 131 L C 0.840 177.694 176.870 -0.027 0.000 1.104 131 L CA 0.387 55.172 54.840 -0.091 0.000 0.804 131 L CB -0.469 41.502 42.059 -0.146 0.000 0.937 131 L HN -0.107 nan 8.230 nan 0.000 0.450 132 S N -0.086 115.630 115.700 0.026 0.000 2.589 132 S HA 0.277 4.746 4.470 -0.000 0.000 0.265 132 S C 0.177 174.801 174.600 0.040 0.000 1.342 132 S CA -0.685 57.545 58.200 0.050 0.000 1.005 132 S CB 0.531 63.769 63.200 0.063 0.000 0.909 132 S HN 0.088 nan 8.310 nan 0.000 0.555 133 I N 1.395 122.013 120.570 0.080 0.000 2.359 133 I HA 0.495 4.665 4.170 -0.000 0.000 0.294 133 I C 1.384 177.624 176.117 0.206 0.000 0.987 133 I CA 0.447 61.819 61.300 0.119 0.000 1.225 133 I CB 0.044 38.107 38.000 0.105 0.000 1.366 133 I HN 1.171 nan 8.210 nan 0.000 0.466 134 G N 4.651 113.515 108.800 0.108 0.000 2.149 134 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 134 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 134 G C 0.347 175.145 174.900 -0.170 0.000 1.018 134 G CA 0.166 45.204 45.100 -0.102 0.000 0.728 134 G HN 0.927 nan 8.290 nan 0.000 0.508 135 S N -2.912 112.745 115.700 -0.071 0.000 3.245 135 S HA -0.108 4.361 4.470 -0.000 0.000 0.306 135 S C 0.465 175.004 174.600 -0.102 0.000 0.878 135 S CA 0.657 58.819 58.200 -0.063 0.000 1.354 135 S CB -1.338 61.830 63.200 -0.053 0.000 0.969 135 S HN 1.651 nan 8.310 nan 0.000 0.493 136 V N 2.399 122.259 119.914 -0.090 0.000 2.407 136 V HA 0.267 4.386 4.120 -0.000 0.000 0.278 136 V C 0.658 176.729 176.094 -0.038 0.000 1.037 136 V CA -0.931 61.289 62.300 -0.133 0.000 0.900 136 V CB 1.188 32.910 31.823 -0.168 0.000 0.983 136 V HN 0.590 nan 8.190 nan 0.000 0.459 137 D N 6.027 126.406 120.400 -0.035 0.000 2.390 137 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 137 D C -2.354 174.001 176.300 0.091 0.000 1.144 137 D CA -0.902 53.102 54.000 0.008 0.000 0.880 137 D CB 1.257 42.054 40.800 -0.005 0.000 1.182 137 D HN 0.315 nan 8.370 nan 0.000 0.451 138 P HA 0.020 nan 4.420 nan 0.000 0.265 138 P C 1.156 178.415 177.300 -0.069 0.000 1.187 138 P CA -0.092 62.998 63.100 -0.016 0.000 0.766 138 P CB 0.754 32.316 31.700 -0.231 0.000 0.820 139 I N 2.208 122.687 120.570 -0.151 0.000 2.151 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 139 I C 2.093 178.068 176.117 -0.237 0.000 1.080 139 I CA 1.670 62.746 61.300 -0.373 0.000 1.339 139 I CB -0.403 37.268 38.000 -0.549 0.000 1.039 139 I HN 0.177 nan 8.210 nan 0.000 0.409 140 V N -0.037 119.760 119.914 -0.194 0.000 2.515 140 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 140 V C 2.343 178.321 176.094 -0.193 0.000 1.058 140 V CA 1.241 63.476 62.300 -0.108 0.000 1.064 140 V CB -0.204 31.707 31.823 0.147 0.000 0.675 140 V HN 0.243 nan 8.190 nan 0.000 0.461 141 V N -0.230 119.436 119.914 -0.414 0.000 2.307 141 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 141 V C 2.525 178.513 176.094 -0.176 0.000 1.045 141 V CA 1.870 63.936 62.300 -0.389 0.000 1.024 141 V CB -0.531 30.965 31.823 -0.544 0.000 0.651 141 V HN 0.577 nan 8.190 nan 0.000 0.449 142 E N -0.169 119.954 120.200 -0.128 0.000 2.150 142 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 142 E C 2.238 178.809 176.600 -0.048 0.000 0.985 142 E CA 1.040 57.409 56.400 -0.051 0.000 0.814 142 E CB -0.137 29.573 29.700 0.017 0.000 0.752 142 E HN 0.514 nan 8.360 nan 0.000 0.466 143 L N 0.892 122.072 121.223 -0.072 0.000 2.093 143 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 143 L C 2.699 179.550 176.870 -0.031 0.000 1.085 143 L CA 0.999 55.807 54.840 -0.052 0.000 0.755 143 L CB -0.272 41.747 42.059 -0.065 0.000 0.904 143 L HN -0.003 nan 8.230 nan 0.000 0.435 144 K N 0.183 120.563 120.400 -0.033 0.000 2.155 144 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 144 K C 1.682 178.276 176.600 -0.010 0.000 1.052 144 K CA 0.930 57.210 56.287 -0.012 0.000 0.948 144 K CB 0.024 32.522 32.500 -0.003 0.000 0.728 144 K HN 0.268 nan 8.250 nan 0.000 0.448 145 N N 1.360 120.047 118.700 -0.021 0.000 2.309 145 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 145 N C 0.981 176.488 175.510 -0.004 0.000 1.018 145 N CA 0.958 54.002 53.050 -0.011 0.000 0.876 145 N CB 0.058 38.535 38.487 -0.017 0.000 0.972 145 N HN 0.343 nan 8.380 nan 0.000 0.434 146 Q N -0.132 119.664 119.800 -0.006 0.000 2.247 146 Q HA 0.239 4.578 4.340 -0.000 0.000 0.204 146 Q C -0.341 175.659 176.000 0.001 0.000 0.872 146 Q CA -0.234 55.568 55.803 -0.001 0.000 0.951 146 Q CB 0.349 29.086 28.738 -0.001 0.000 1.099 146 Q HN 0.191 nan 8.270 nan 0.000 0.501 147 N N 0.463 119.164 118.700 0.001 0.000 2.741 147 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 147 N C 0.129 175.641 175.510 0.004 0.000 1.112 147 N CA 0.910 53.963 53.050 0.005 0.000 0.750 147 N CB -0.371 38.120 38.487 0.007 0.000 1.119 147 N HN 0.296 nan 8.380 nan 0.000 0.561 148 K N 0.224 120.624 120.400 -0.000 0.000 2.296 148 K HA 0.141 4.460 4.320 -0.000 0.000 0.200 148 K C 1.220 177.822 176.600 0.003 0.000 1.048 148 K CA 0.890 57.177 56.287 -0.001 0.000 0.966 148 K CB 0.263 32.758 32.500 -0.009 0.000 0.754 148 K HN 0.513 nan 8.250 nan 0.000 0.466 149 I N -3.600 116.974 120.570 0.006 0.000 2.934 149 I HA 0.307 4.477 4.170 -0.000 0.000 0.306 149 I C 0.418 176.549 176.117 0.023 0.000 1.110 149 I CA -0.910 60.401 61.300 0.017 0.000 1.019 149 I CB 2.147 40.161 38.000 0.022 0.000 1.227 149 I HN -0.237 nan 8.210 nan 0.000 0.434 150 E N 2.057 122.275 120.200 0.031 0.000 2.107 150 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 150 E C -0.260 176.365 176.600 0.041 0.000 0.982 150 E CA 1.056 57.475 56.400 0.033 0.000 0.809 150 E CB 0.001 29.722 29.700 0.034 0.000 0.756 150 E HN 0.628 nan 8.360 nan 0.000 0.459 151 N N -0.403 118.329 118.700 0.054 0.000 2.225 151 N HA 0.314 5.054 4.740 -0.000 0.000 0.298 151 N C -1.069 174.493 175.510 0.087 0.000 1.076 151 N CA -0.281 52.810 53.050 0.069 0.000 0.792 151 N CB 2.055 40.587 38.487 0.076 0.000 1.498 151 N HN -0.106 nan 8.380 nan 0.000 0.474 152 A N 1.885 124.767 122.820 0.103 0.000 3.026 152 A HA 0.395 4.715 4.320 -0.000 0.000 0.272 152 A C -0.167 177.587 177.584 0.283 0.000 1.782 152 A CA 0.027 52.153 52.037 0.148 0.000 1.451 152 A CB -1.278 17.773 19.000 0.085 0.000 1.081 152 A HN 0.539 nan 8.150 nan 0.000 0.611 153 L N -0.997 120.362 121.223 0.227 0.000 2.518 153 L HA 1.007 5.347 4.340 -0.000 0.000 0.257 153 L C -0.857 176.108 176.870 0.159 0.000 0.980 153 L CA -1.054 53.869 54.840 0.138 0.000 0.837 153 L CB 1.189 43.275 42.059 0.044 0.000 1.410 153 L HN 0.379 nan 8.230 nan 0.000 0.410 154 F N -1.631 118.313 119.950 -0.010 0.000 2.650 154 F HA 0.972 5.498 4.527 -0.000 0.000 0.320 154 F C -0.535 175.197 175.800 -0.114 0.000 1.091 154 F CA -0.758 57.181 58.000 -0.101 0.000 0.962 154 F CB 1.956 40.834 39.000 -0.204 0.000 1.363 154 F HN 0.615 nan 8.300 nan 0.000 0.482 155 T N 1.452 116.004 114.554 -0.004 0.000 2.933 155 T HA 0.594 4.943 4.350 -0.000 0.000 0.305 155 T C -2.050 172.524 174.700 -0.210 0.000 1.092 155 T CA -0.390 61.626 62.100 -0.139 0.000 1.008 155 T CB 1.046 69.942 68.868 0.046 0.000 1.102 155 T HN 0.479 nan 8.240 nan 0.000 0.469 156 F N 3.190 123.084 119.950 -0.094 0.000 2.460 156 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 156 F C -0.776 175.023 175.800 -0.002 0.000 1.130 156 F CA -1.036 56.942 58.000 -0.036 0.000 0.962 156 F CB 1.308 40.325 39.000 0.028 0.000 1.171 156 F HN 0.511 nan 8.300 nan 0.000 0.436 157 Y N 5.423 125.767 120.300 0.072 0.000 2.402 157 Y HA 0.619 5.169 4.550 -0.000 0.000 0.332 157 Y C -1.338 174.563 175.900 0.002 0.000 0.960 157 Y CA -1.172 56.978 58.100 0.085 0.000 1.228 157 Y CB 0.505 38.808 38.460 -0.261 0.000 1.120 157 Y HN 0.451 nan 8.280 nan 0.000 0.491 158 L N 9.014 130.033 121.223 -0.341 0.000 2.417 158 L HA 0.430 4.770 4.340 -0.000 0.000 0.268 158 L C -1.984 174.648 176.870 -0.397 0.000 1.158 158 L CA -1.903 52.668 54.840 -0.447 0.000 0.819 158 L CB 0.274 42.098 42.059 -0.392 0.000 1.112 158 L HN 0.534 nan 8.230 nan 0.000 0.458 159 P HA 0.129 nan 4.420 nan 0.000 0.272 159 P C -1.147 175.957 177.300 -0.326 0.000 1.223 159 P CA -0.172 62.775 63.100 -0.254 0.000 0.784 159 P CB 0.972 32.588 31.700 -0.139 0.000 0.923 160 V N 2.533 122.114 119.914 -0.555 0.000 2.487 160 V HA 0.170 4.290 4.120 -0.000 0.000 0.298 160 V C 0.302 176.245 176.094 -0.252 0.000 1.028 160 V CA -0.754 61.322 62.300 -0.375 0.000 0.860 160 V CB 0.759 32.322 31.823 -0.434 0.000 0.991 160 V HN 0.630 nan 8.190 nan 0.000 0.427 161 H N 4.664 123.622 119.070 -0.186 0.000 3.064 161 H HA 0.055 4.611 4.556 -0.000 0.000 0.329 161 H C 0.884 176.137 175.328 -0.124 0.000 1.020 161 H CA 1.793 57.762 56.048 -0.132 0.000 1.402 161 H CB 0.259 29.956 29.762 -0.109 0.000 1.379 161 H HN 0.833 nan 8.280 nan 0.000 0.594 162 D N 2.284 122.314 120.400 -0.616 0.000 3.059 162 D HA -0.211 4.429 4.640 -0.000 0.000 0.220 162 D C 0.627 176.816 176.300 -0.185 0.000 1.169 162 D CA 1.303 55.073 54.000 -0.382 0.000 0.902 162 D CB -0.284 40.353 40.800 -0.271 0.000 1.116 162 D HN 0.704 nan 8.370 nan 0.000 0.417 163 K N -1.319 118.977 120.400 -0.173 0.000 2.638 163 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 163 K C 0.487 177.112 176.600 0.042 0.000 1.429 163 K CA 0.424 56.670 56.287 -0.069 0.000 0.957 163 K CB 0.950 33.391 32.500 -0.097 0.000 1.733 163 K HN 0.421 nan 8.250 nan 0.000 0.474 164 H N -1.262 117.809 119.070 0.002 0.000 3.037 164 H HA 0.272 4.828 4.556 -0.000 0.000 0.336 164 H C -0.555 174.784 175.328 0.018 0.000 1.323 164 H CA -0.936 55.141 56.048 0.049 0.000 1.159 164 H CB 0.734 30.583 29.762 0.145 0.000 1.882 164 H HN 0.068 nan 8.280 nan 0.000 0.535 165 T N -0.744 113.915 114.554 0.174 0.000 2.732 165 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 165 T C 0.760 175.549 174.700 0.149 0.000 0.993 165 T CA -0.049 62.076 62.100 0.043 0.000 0.966 165 T CB 1.028 69.850 68.868 -0.078 0.000 1.047 165 T HN 1.006 nan 8.240 nan 0.000 0.527 166 G N -0.954 107.782 108.800 -0.106 0.000 3.042 166 G HA2 0.695 4.655 3.960 -0.000 0.000 0.278 166 G HA3 0.695 4.655 3.960 -0.000 0.000 0.278 166 G C -1.815 172.856 174.900 -0.381 0.000 1.371 166 G CA -1.128 43.953 45.100 -0.031 0.000 1.009 166 G HN 0.606 nan 8.290 nan 0.000 0.523 167 F N -1.039 118.966 119.950 0.092 0.000 2.591 167 F HA 0.435 4.962 4.527 -0.000 0.000 0.309 167 F C -0.525 175.230 175.800 -0.076 0.000 1.098 167 F CA -0.744 57.265 58.000 0.015 0.000 0.937 167 F CB 2.516 41.523 39.000 0.012 0.000 1.250 167 F HN 0.391 nan 8.300 nan 0.000 0.447 168 L N 2.952 124.238 121.223 0.106 0.000 2.260 168 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 168 L C -0.409 176.445 176.870 -0.027 0.000 1.057 168 L CA 0.310 55.050 54.840 -0.168 0.000 0.811 168 L CB 0.667 42.573 42.059 -0.255 0.000 1.184 168 L HN 0.585 nan 8.230 nan 0.000 0.429 169 T N 6.755 121.294 114.554 -0.025 0.000 2.771 169 T HA 0.579 4.929 4.350 -0.000 0.000 0.281 169 T C 0.004 174.746 174.700 0.071 0.000 0.982 169 T CA -0.152 62.004 62.100 0.093 0.000 0.978 169 T CB 0.772 69.781 68.868 0.236 0.000 0.930 169 T HN 0.444 nan 8.240 nan 0.000 0.447 170 I N 2.319 122.928 120.570 0.066 0.000 2.378 170 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 170 I C 1.180 177.345 176.117 0.081 0.000 0.992 170 I CA -0.234 61.111 61.300 0.076 0.000 1.154 170 I CB 1.501 39.511 38.000 0.017 0.000 1.315 170 I HN 0.938 nan 8.210 nan 0.000 0.448 171 G N 4.143 113.004 108.800 0.101 0.000 2.238 171 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.217 171 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.217 171 G C 0.206 175.158 174.900 0.085 0.000 0.996 171 G CA -0.257 44.892 45.100 0.082 0.000 0.632 171 G HN 1.156 nan 8.290 nan 0.000 0.503 172 G N -0.927 107.936 108.800 0.105 0.000 2.523 172 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 172 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 172 G C -1.264 173.739 174.900 0.171 0.000 1.450 172 G CA -0.557 44.612 45.100 0.115 0.000 0.790 172 G HN 0.708 nan 8.290 nan 0.000 0.496 173 I N 0.672 121.356 120.570 0.190 0.000 2.359 173 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 173 I C -0.210 176.046 176.117 0.232 0.000 0.987 173 I CA -0.472 61.006 61.300 0.297 0.000 1.225 173 I CB 1.801 39.984 38.000 0.305 0.000 1.366 173 I HN 0.366 nan 8.210 nan 0.000 0.466 174 E N 5.303 125.660 120.200 0.261 0.000 2.176 174 E HA 0.214 4.563 4.350 -0.000 0.000 0.267 174 E C -0.067 176.398 176.600 -0.225 0.000 0.893 174 E CA -0.454 55.906 56.400 -0.066 0.000 0.761 174 E CB 2.039 31.555 29.700 -0.307 0.000 1.133 174 E HN 0.546 nan 8.360 nan 0.000 0.409 175 E N 2.201 122.200 120.200 -0.335 0.000 2.265 175 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 175 E C 1.856 177.991 176.600 -0.776 0.000 0.996 175 E CA 0.684 56.696 56.400 -0.647 0.000 0.832 175 E CB 0.074 29.498 29.700 -0.460 0.000 0.756 175 E HN 0.427 nan 8.360 nan 0.000 0.491 176 R N 0.191 120.254 120.500 -0.729 0.000 2.159 176 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 176 R C 1.488 177.335 176.300 -0.756 0.000 1.131 176 R CA 1.327 56.987 56.100 -0.734 0.000 0.982 176 R CB -0.541 29.272 30.300 -0.811 0.000 0.868 176 R HN 0.094 nan 8.270 nan 0.000 0.453 177 F N 0.522 120.063 119.950 -0.681 0.000 2.558 177 F HA 0.118 4.644 4.527 -0.000 0.000 0.298 177 F C 0.640 176.110 175.800 -0.550 0.000 1.119 177 F CA -0.367 57.110 58.000 -0.871 0.000 1.451 177 F CB -0.344 38.065 39.000 -0.985 0.000 1.091 177 F HN 0.072 nan 8.300 nan 0.000 0.563 178 Y N -1.121 118.928 120.300 -0.419 0.000 2.615 178 Y HA 0.649 5.199 4.550 -0.000 0.000 0.341 178 Y C -0.726 175.103 175.900 -0.120 0.000 1.089 178 Y CA -2.454 55.526 58.100 -0.201 0.000 1.049 178 Y CB 0.649 39.005 38.460 -0.173 0.000 1.296 178 Y HN 0.053 nan 8.280 nan 0.000 0.470 179 E N 1.105 121.361 120.200 0.093 0.000 2.263 179 E HA 0.705 5.055 4.350 -0.000 0.000 0.264 179 E C 0.170 176.875 176.600 0.175 0.000 0.923 179 E CA -0.927 55.491 56.400 0.030 0.000 0.802 179 E CB 2.028 31.736 29.700 0.014 0.000 1.228 179 E HN 1.473 nan 8.360 nan 0.000 0.417 180 G N 1.666 110.534 108.800 0.113 0.000 2.752 180 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.234 180 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.234 180 G C -2.446 172.589 174.900 0.225 0.000 1.367 180 G CA -0.395 44.790 45.100 0.140 0.000 0.879 180 G HN 0.688 nan 8.290 nan 0.000 0.563 181 P HA 0.467 nan 4.420 nan 0.000 0.278 181 P C 0.143 177.495 177.300 0.086 0.000 1.238 181 P CA -0.434 62.752 63.100 0.143 0.000 0.794 181 P CB 0.841 32.594 31.700 0.088 0.000 0.955 182 L N 1.999 123.218 121.223 -0.007 0.000 2.371 182 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 182 L C 0.539 177.302 176.870 -0.179 0.000 1.124 182 L CA 0.303 55.010 54.840 -0.223 0.000 0.816 182 L CB 0.650 42.483 42.059 -0.376 0.000 1.129 182 L HN 0.395 nan 8.230 nan 0.000 0.448 183 T N 2.333 116.754 114.554 -0.221 0.000 2.812 183 T HA 0.402 4.751 4.350 -0.000 0.000 0.282 183 T C -0.902 173.648 174.700 -0.250 0.000 0.990 183 T CA -0.357 61.679 62.100 -0.108 0.000 0.960 183 T CB 0.710 69.619 68.868 0.068 0.000 0.948 183 T HN 0.153 nan 8.240 nan 0.000 0.438 184 Y N 2.176 122.484 120.300 0.013 0.000 2.326 184 Y HA 0.383 4.932 4.550 -0.000 0.000 0.337 184 Y C 0.875 176.779 175.900 0.008 0.000 1.023 184 Y CA -0.713 57.380 58.100 -0.012 0.000 1.143 184 Y CB 0.983 39.441 38.460 -0.003 0.000 1.183 184 Y HN 0.425 nan 8.280 nan 0.000 0.485 185 E N 3.765 124.041 120.200 0.126 0.000 2.165 185 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 185 E C -0.717 175.938 176.600 0.092 0.000 0.889 185 E CA -0.969 55.480 56.400 0.081 0.000 0.756 185 E CB 1.645 31.352 29.700 0.012 0.000 1.131 185 E HN 0.432 nan 8.360 nan 0.000 0.411 186 K N 2.388 122.832 120.400 0.073 0.000 2.401 186 K HA 0.209 4.529 4.320 -0.000 0.000 0.278 186 K C 0.546 177.162 176.600 0.028 0.000 1.018 186 K CA -0.239 56.083 56.287 0.058 0.000 0.981 186 K CB 0.664 33.175 32.500 0.019 0.000 0.933 186 K HN 0.446 nan 8.250 nan 0.000 0.477 187 L N 3.276 124.520 121.223 0.035 0.000 2.490 187 L HA -0.120 4.220 4.340 -0.000 0.000 0.274 187 L C 1.585 178.389 176.870 -0.110 0.000 1.201 187 L CA -0.025 54.795 54.840 -0.034 0.000 0.869 187 L CB 0.019 42.007 42.059 -0.118 0.000 1.123 187 L HN 0.689 nan 8.230 nan 0.000 0.484 188 N N 0.337 118.962 118.700 -0.124 0.000 2.424 188 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 188 N C 0.054 175.237 175.510 -0.546 0.000 1.060 188 N CA 0.651 53.551 53.050 -0.249 0.000 0.901 188 N CB 0.277 38.677 38.487 -0.144 0.000 0.979 188 N HN 0.507 nan 8.380 nan 0.000 0.451 189 H N -0.851 118.124 119.070 -0.159 0.000 3.046 189 H HA 0.190 4.745 4.556 -0.000 0.000 0.363 189 H C -1.256 173.802 175.328 -0.450 0.000 1.203 189 H CA -0.739 55.176 56.048 -0.223 0.000 1.169 189 H CB 1.511 31.191 29.762 -0.137 0.000 1.851 189 H HN 0.080 nan 8.280 nan 0.000 0.546 190 D N 2.761 122.879 120.400 -0.471 0.000 2.558 190 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 190 D C 0.584 176.479 176.300 -0.674 0.000 1.143 190 D CA 0.270 53.604 54.000 -1.110 0.000 1.010 190 D CB 0.781 41.000 40.800 -0.969 0.000 1.068 190 D HN 0.278 nan 8.370 nan 0.000 0.511 191 L N 0.709 121.605 121.223 -0.543 0.000 3.738 191 L HA 0.285 4.625 4.340 -0.000 0.000 0.187 191 L C -0.703 176.043 176.870 -0.207 0.000 1.180 191 L CA 0.156 54.850 54.840 -0.244 0.000 0.888 191 L CB -0.146 41.804 42.059 -0.181 0.000 1.666 191 L HN -0.010 nan 8.230 nan 0.000 0.646 192 Y N -0.885 119.410 120.300 -0.007 0.000 2.295 192 Y HA 0.199 4.748 4.550 -0.000 0.000 0.331 192 Y C -0.704 175.200 175.900 0.006 0.000 1.311 192 Y CA -0.030 58.123 58.100 0.089 0.000 1.430 192 Y CB 0.125 38.648 38.460 0.105 0.000 1.339 192 Y HN 0.167 nan 8.280 nan 0.000 0.552 193 W N 2.843 124.401 121.300 0.429 0.000 2.110 193 W HA 0.228 4.888 4.660 -0.000 0.000 0.450 193 W C -0.453 176.170 176.519 0.173 0.000 0.893 193 W CA -0.355 57.198 57.345 0.346 0.000 1.688 193 W CB -0.454 29.297 29.460 0.486 0.000 1.779 193 W HN 0.270 nan 8.180 nan 0.000 0.300 194 Q N 3.350 123.275 119.800 0.208 0.000 2.331 194 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 194 Q C -0.383 175.635 176.000 0.029 0.000 1.006 194 Q CA -0.914 54.942 55.803 0.087 0.000 0.818 194 Q CB 2.015 30.802 28.738 0.081 0.000 1.276 194 Q HN 0.530 nan 8.270 nan 0.000 0.450 195 I N -1.572 118.982 120.570 -0.027 0.000 3.002 195 I HA 0.633 4.802 4.170 -0.000 0.000 0.310 195 I C -0.856 175.225 176.117 -0.060 0.000 1.087 195 I CA -1.049 60.225 61.300 -0.044 0.000 1.017 195 I CB 2.675 40.636 38.000 -0.064 0.000 1.226 195 I HN 0.407 nan 8.210 nan 0.000 0.443 196 T N 5.041 119.573 114.554 -0.037 0.000 2.749 196 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 196 T C -0.363 174.332 174.700 -0.007 0.000 0.970 196 T CA -0.307 61.780 62.100 -0.021 0.000 0.980 196 T CB 0.595 69.457 68.868 -0.009 0.000 0.924 196 T HN 0.351 nan 8.240 nan 0.000 0.456 197 L N 2.448 123.667 121.223 -0.007 0.000 2.409 197 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 197 L C -0.685 176.221 176.870 0.060 0.000 0.992 197 L CA -1.348 53.520 54.840 0.047 0.000 0.817 197 L CB 2.143 44.238 42.059 0.061 0.000 1.350 197 L HN 0.409 nan 8.230 nan 0.000 0.411 198 D N 2.356 122.813 120.400 0.095 0.000 2.371 198 D HA 0.373 5.013 4.640 -0.000 0.000 0.256 198 D C -0.075 176.317 176.300 0.154 0.000 1.193 198 D CA 0.283 54.346 54.000 0.104 0.000 0.881 198 D CB 1.612 42.461 40.800 0.082 0.000 1.143 198 D HN 0.549 nan 8.370 nan 0.000 0.473 199 A N 3.597 126.426 122.820 0.016 0.000 2.271 199 A HA 0.595 4.915 4.320 -0.000 0.000 0.317 199 A C -0.729 176.887 177.584 0.053 0.000 1.245 199 A CA -0.741 51.125 52.037 -0.286 0.000 0.857 199 A CB 0.241 18.646 19.000 -0.992 0.000 1.175 199 A HN 0.778 nan 8.150 nan 0.000 0.512 200 H N -1.185 117.791 119.070 -0.156 0.000 2.894 200 H HA 0.713 5.268 4.556 -0.000 0.000 0.367 200 H C -1.494 173.848 175.328 0.023 0.000 1.144 200 H CA -1.266 54.812 56.048 0.050 0.000 1.180 200 H CB 1.794 31.561 29.762 0.008 0.000 1.758 200 H HN 0.240 nan 8.280 nan 0.000 0.541 201 V N 3.366 123.354 119.914 0.123 0.000 2.385 201 V HA 0.516 4.635 4.120 -0.000 0.000 0.277 201 V C 1.072 177.141 176.094 -0.041 0.000 1.012 201 V CA 0.247 62.514 62.300 -0.054 0.000 0.832 201 V CB 0.357 32.092 31.823 -0.147 0.000 1.028 201 V HN 1.359 nan 8.190 nan 0.000 0.436 202 G N 4.400 113.200 108.800 0.001 0.000 2.583 202 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.292 202 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.292 202 G C 0.982 175.896 174.900 0.022 0.000 1.203 202 G CA 0.852 45.956 45.100 0.006 0.000 0.987 202 G HN 0.721 nan 8.290 nan 0.000 0.554 203 N N 0.526 119.216 118.700 -0.017 0.000 2.461 203 N HA 0.068 4.807 4.740 -0.000 0.000 0.188 203 N C 0.812 176.302 175.510 -0.034 0.000 1.134 203 N CA 0.021 53.059 53.050 -0.019 0.000 0.878 203 N CB -0.160 38.310 38.487 -0.028 0.000 0.972 203 N HN 0.553 nan 8.380 nan 0.000 0.456 204 I N 2.312 122.834 120.570 -0.081 0.000 2.421 204 I HA 0.067 4.236 4.170 -0.000 0.000 0.291 204 I C 0.001 176.143 176.117 0.041 0.000 1.089 204 I CA -0.058 61.142 61.300 -0.167 0.000 1.354 204 I CB 0.576 38.279 38.000 -0.496 0.000 1.413 204 I HN 0.115 nan 8.210 nan 0.000 0.513 205 M N 8.456 128.141 119.600 0.142 0.000 2.457 205 M HA 0.580 5.059 4.480 -0.000 0.000 0.300 205 M C -2.120 174.375 176.300 0.325 0.000 1.141 205 M CA -0.713 54.743 55.300 0.260 0.000 0.901 205 M CB 2.100 34.761 32.600 0.101 0.000 1.687 205 M HN 0.364 nan 8.290 nan 0.000 0.449 206 L N 4.755 126.187 121.223 0.348 0.000 2.492 206 L HA 0.494 4.834 4.340 -0.000 0.000 0.258 206 L C -1.003 175.964 176.870 0.162 0.000 1.028 206 L CA -0.195 54.816 54.840 0.285 0.000 0.900 206 L CB 1.000 43.307 42.059 0.413 0.000 1.191 206 L HN 0.893 nan 8.230 nan 0.000 0.459 207 E N 3.614 123.880 120.200 0.110 0.000 2.383 207 E HA 0.240 4.590 4.350 -0.000 0.000 0.264 207 E C -0.382 176.257 176.600 0.065 0.000 1.050 207 E CA -0.379 56.061 56.400 0.066 0.000 0.896 207 E CB 0.389 30.110 29.700 0.035 0.000 0.982 207 E HN 0.410 nan 8.360 nan 0.000 0.424 208 K N -0.107 120.322 120.400 0.048 0.000 3.077 208 K HA -0.238 4.081 4.320 -0.000 0.000 0.264 208 K C -0.384 176.247 176.600 0.052 0.000 1.008 208 K CA 0.390 56.701 56.287 0.041 0.000 0.740 208 K CB -2.072 30.448 32.500 0.034 0.000 1.273 208 K HN 0.655 nan 8.250 nan 0.000 0.477 209 A N 1.406 124.261 122.820 0.059 0.000 2.462 209 A HA 0.194 4.514 4.320 -0.000 0.000 0.243 209 A C 0.358 177.968 177.584 0.044 0.000 1.076 209 A CA -0.166 51.927 52.037 0.093 0.000 0.773 209 A CB 0.335 19.408 19.000 0.121 0.000 1.010 209 A HN 0.418 nan 8.150 nan 0.000 0.493 210 N N 0.556 119.284 118.700 0.047 0.000 2.442 210 N HA 0.300 5.040 4.740 -0.000 0.000 0.265 210 N C -1.221 174.251 175.510 -0.064 0.000 1.138 210 N CA 0.078 53.116 53.050 -0.020 0.000 0.956 210 N CB 0.191 38.651 38.487 -0.046 0.000 1.067 210 N HN 0.501 nan 8.380 nan 0.000 0.474 211 C N 5.192 124.416 119.300 -0.126 0.000 2.316 211 C HA 0.465 4.925 4.460 -0.000 0.000 0.324 211 C C 0.206 175.062 174.990 -0.223 0.000 1.226 211 C CA -1.020 57.864 59.018 -0.223 0.000 1.450 211 C CB -0.752 26.765 27.740 -0.373 0.000 2.123 211 C HN 0.649 nan 8.230 nan 0.000 0.454 212 I N 3.386 123.810 120.570 -0.243 0.000 2.342 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 212 I C -0.105 175.943 176.117 -0.114 0.000 1.010 212 I CA -0.100 61.109 61.300 -0.151 0.000 1.308 212 I CB 1.087 38.919 38.000 -0.280 0.000 1.400 212 I HN 0.314 nan 8.210 nan 0.000 0.488 213 V N 5.565 125.501 119.914 0.035 0.000 2.368 213 V HA 0.197 4.316 4.120 -0.000 0.000 0.266 213 V C -0.304 175.918 176.094 0.214 0.000 1.045 213 V CA -0.110 62.230 62.300 0.067 0.000 0.899 213 V CB 0.929 32.824 31.823 0.119 0.000 1.006 213 V HN 0.618 nan 8.190 nan 0.000 0.470 214 D N 3.089 123.554 120.400 0.108 0.000 2.473 214 D HA 0.239 4.878 4.640 -0.000 0.000 0.253 214 D C 1.075 177.400 176.300 0.042 0.000 1.233 214 D CA -0.152 53.912 54.000 0.108 0.000 0.908 214 D CB 2.047 42.899 40.800 0.086 0.000 1.170 214 D HN 0.467 nan 8.370 nan 0.000 0.558 215 S N 1.419 117.103 115.700 -0.027 0.000 2.481 215 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 215 S C 1.687 176.185 174.600 -0.170 0.000 0.996 215 S CA 0.564 58.693 58.200 -0.118 0.000 0.942 215 S CB 0.126 63.086 63.200 -0.400 0.000 0.768 215 S HN 0.400 nan 8.310 nan 0.000 0.520 216 G N 0.378 109.111 108.800 -0.112 0.000 3.233 216 G HA2 0.335 4.295 3.960 -0.000 0.000 0.227 216 G HA3 0.335 4.295 3.960 -0.000 0.000 0.227 216 G C -0.046 174.825 174.900 -0.049 0.000 1.175 216 G CA -0.201 44.821 45.100 -0.131 0.000 0.781 216 G HN 0.444 nan 8.290 nan 0.000 0.542 217 T N 0.140 114.689 114.554 -0.008 0.000 2.797 217 T HA 0.357 4.707 4.350 -0.000 0.000 0.279 217 T C 1.327 176.045 174.700 0.031 0.000 0.991 217 T CA -0.068 62.051 62.100 0.033 0.000 0.979 217 T CB 1.730 70.631 68.868 0.054 0.000 0.943 217 T HN 0.151 nan 8.240 nan 0.000 0.444 218 S N 1.242 116.969 115.700 0.044 0.000 2.548 218 S HA 0.460 4.930 4.470 -0.000 0.000 0.215 218 S C 0.831 175.473 174.600 0.069 0.000 0.976 218 S CA -0.319 57.908 58.200 0.046 0.000 0.908 218 S CB 0.196 63.420 63.200 0.040 0.000 0.781 218 S HN 0.790 nan 8.310 nan 0.000 0.519 219 A N 1.167 124.035 122.820 0.079 0.000 2.344 219 A HA 0.763 5.083 4.320 -0.000 0.000 0.307 219 A C -0.482 177.147 177.584 0.075 0.000 1.151 219 A CA -0.874 51.222 52.037 0.097 0.000 0.842 219 A CB 0.629 19.695 19.000 0.109 0.000 1.350 219 A HN 0.268 nan 8.150 nan 0.000 0.459 220 I N 1.284 121.890 120.570 0.060 0.000 2.365 220 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 220 I C 0.124 176.241 176.117 -0.000 0.000 1.004 220 I CA 0.331 61.607 61.300 -0.039 0.000 1.311 220 I CB 0.686 38.552 38.000 -0.223 0.000 1.401 220 I HN 0.503 nan 8.210 nan 0.000 0.491 221 T N 6.399 120.940 114.554 -0.022 0.000 2.823 221 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 221 T C -0.175 174.444 174.700 -0.136 0.000 0.998 221 T CA -0.462 61.634 62.100 -0.008 0.000 0.994 221 T CB 1.976 70.867 68.868 0.039 0.000 0.960 221 T HN 0.499 nan 8.240 nan 0.000 0.448 222 V N 1.535 121.339 119.914 -0.183 0.000 3.130 222 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 222 V C -3.124 172.767 176.094 -0.338 0.000 1.158 222 V CA -3.328 58.641 62.300 -0.552 0.000 1.029 222 V CB 1.727 33.363 31.823 -0.312 0.000 1.057 222 V HN 0.507 nan 8.190 nan 0.000 0.436 223 P HA 0.198 nan 4.420 nan 0.000 0.266 223 P C 0.900 178.210 177.300 0.015 0.000 1.195 223 P CA 0.429 63.453 63.100 -0.127 0.000 0.768 223 P CB 0.494 32.138 31.700 -0.094 0.000 0.838 224 T N 1.098 115.674 114.554 0.038 0.000 2.720 224 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 224 T C 1.382 176.127 174.700 0.075 0.000 1.037 224 T CA 2.163 64.299 62.100 0.059 0.000 1.144 224 T CB -0.847 68.047 68.868 0.044 0.000 0.864 224 T HN 0.656 nan 8.240 nan 0.000 0.444 225 D N 0.013 120.460 120.400 0.078 0.000 2.123 225 D HA -0.156 4.483 4.640 -0.000 0.000 0.196 225 D C 1.849 178.208 176.300 0.098 0.000 0.992 225 D CA 0.966 55.011 54.000 0.075 0.000 0.833 225 D CB -0.361 40.485 40.800 0.077 0.000 0.954 225 D HN 0.374 nan 8.370 nan 0.000 0.455 226 F N 0.167 120.117 119.950 0.001 0.000 2.102 226 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 226 F C 1.999 177.808 175.800 0.015 0.000 1.105 226 F CA 1.056 59.072 58.000 0.027 0.000 1.239 226 F CB -0.428 38.591 39.000 0.032 0.000 0.991 226 F HN 0.107 nan 8.300 nan 0.000 0.474 227 L N 0.959 122.324 121.223 0.236 0.000 2.046 227 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 227 L C 2.002 178.863 176.870 -0.015 0.000 1.077 227 L CA 1.871 56.782 54.840 0.119 0.000 0.747 227 L CB -1.242 40.883 42.059 0.109 0.000 0.896 227 L HN 0.061 nan 8.230 nan 0.000 0.432 228 N N 0.167 118.863 118.700 -0.006 0.000 2.104 228 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 228 N C 1.784 177.246 175.510 -0.080 0.000 1.024 228 N CA 1.585 54.612 53.050 -0.037 0.000 0.853 228 N CB -0.241 38.241 38.487 -0.009 0.000 1.008 228 N HN 0.456 nan 8.380 nan 0.000 0.424 229 K N 0.368 120.701 120.400 -0.111 0.000 2.057 229 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 229 K C 2.118 178.604 176.600 -0.190 0.000 1.049 229 K CA 1.034 57.224 56.287 -0.161 0.000 0.931 229 K CB -0.113 32.250 32.500 -0.228 0.000 0.714 229 K HN 0.165 nan 8.250 nan 0.000 0.440 230 M N 0.577 120.043 119.600 -0.223 0.000 2.159 230 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 230 M C 2.009 178.217 176.300 -0.155 0.000 1.063 230 M CA 1.490 56.670 55.300 -0.199 0.000 1.110 230 M CB -0.272 32.230 32.600 -0.164 0.000 1.374 230 M HN 0.104 nan 8.290 nan 0.000 0.411 231 L N -0.299 120.830 121.223 -0.157 0.000 2.201 231 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 231 L C 2.440 179.243 176.870 -0.112 0.000 1.105 231 L CA 0.998 55.736 54.840 -0.170 0.000 0.775 231 L CB -0.552 41.374 42.059 -0.222 0.000 0.913 231 L HN 0.389 nan 8.230 nan 0.000 0.440 232 Q N -0.052 119.690 119.800 -0.097 0.000 2.226 232 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 232 Q C 1.085 177.045 176.000 -0.065 0.000 0.975 232 Q CA 1.017 56.777 55.803 -0.071 0.000 0.866 232 Q CB -0.037 28.659 28.738 -0.070 0.000 0.915 232 Q HN 0.534 nan 8.270 nan 0.000 0.440 233 N N -0.168 118.485 118.700 -0.078 0.000 2.314 233 N HA 0.147 4.886 4.740 -0.000 0.000 0.200 233 N C -0.234 175.244 175.510 -0.054 0.000 1.135 233 N CA 0.406 53.417 53.050 -0.065 0.000 0.835 233 N CB 0.591 39.033 38.487 -0.076 0.000 0.989 233 N HN 0.146 nan 8.380 nan 0.000 0.478 234 L N -0.869 120.320 121.223 -0.056 0.000 2.283 234 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 234 L C -0.219 176.635 176.870 -0.027 0.000 1.027 234 L CA -0.723 54.092 54.840 -0.042 0.000 0.828 234 L CB 1.948 43.972 42.059 -0.058 0.000 1.380 234 L HN -0.263 nan 8.230 nan 0.000 0.425 235 D N 1.111 121.506 120.400 -0.008 0.000 2.938 235 D HA 0.242 4.882 4.640 -0.000 0.000 0.369 235 D C -0.517 175.800 176.300 0.029 0.000 1.301 235 D CA -0.055 53.950 54.000 0.008 0.000 0.805 235 D CB 0.777 41.582 40.800 0.008 0.000 1.161 235 D HN 0.267 nan 8.370 nan 0.000 0.474 236 V N -1.217 118.720 119.914 0.038 0.000 3.214 236 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 236 V C 0.592 176.768 176.094 0.137 0.000 1.078 236 V CA -0.625 61.726 62.300 0.086 0.000 1.077 236 V CB 1.315 33.196 31.823 0.097 0.000 1.121 236 V HN 0.021 nan 8.190 nan 0.000 0.468 237 I N 1.996 122.663 120.570 0.162 0.000 2.330 237 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 237 I C 0.386 176.604 176.117 0.168 0.000 1.001 237 I CA -0.243 61.139 61.300 0.137 0.000 1.193 237 I CB 1.152 39.203 38.000 0.085 0.000 1.345 237 I HN 0.654 nan 8.210 nan 0.000 0.461 238 K N 5.986 126.468 120.400 0.136 0.000 2.322 238 K HA 0.285 4.604 4.320 -0.000 0.000 0.283 238 K C -0.671 175.866 176.600 -0.104 0.000 1.042 238 K CA -0.376 55.868 56.287 -0.072 0.000 0.958 238 K CB 1.100 33.562 32.500 -0.062 0.000 0.984 238 K HN 0.341 nan 8.250 nan 0.000 0.473 239 V N 7.293 127.107 119.914 -0.167 0.000 2.521 239 V HA 0.074 4.193 4.120 -0.000 0.000 0.286 239 V C -2.043 174.005 176.094 -0.076 0.000 1.034 239 V CA -1.572 60.694 62.300 -0.057 0.000 1.045 239 V CB 0.690 32.529 31.823 0.027 0.000 0.974 239 V HN 0.760 nan 8.190 nan 0.000 0.480 240 P HA 0.020 nan 4.420 nan 0.000 0.258 240 P C 0.264 177.636 177.300 0.121 0.000 1.172 240 P CA 0.433 63.556 63.100 0.037 0.000 0.762 240 P CB -0.165 31.611 31.700 0.127 0.000 0.764 241 F N -0.138 119.763 119.950 -0.081 0.000 3.048 241 F HA -0.256 4.271 4.527 -0.000 0.000 0.287 241 F C 0.311 176.018 175.800 -0.155 0.000 0.796 241 F CA 0.739 58.682 58.000 -0.094 0.000 1.111 241 F CB -1.666 37.299 39.000 -0.058 0.000 1.320 241 F HN 0.264 nan 8.300 nan 0.000 0.430 242 L N 1.257 122.395 121.223 -0.141 0.000 2.354 242 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 242 L C -1.848 174.657 176.870 -0.607 0.000 1.005 242 L CA -1.805 52.804 54.840 -0.384 0.000 0.819 242 L CB 1.950 43.818 42.059 -0.319 0.000 1.311 242 L HN -0.393 nan 8.230 nan 0.000 0.423 243 P HA 0.175 nan 4.420 nan 0.000 0.226 243 P C -1.093 175.887 177.300 -0.533 0.000 1.758 243 P CA 0.115 62.872 63.100 -0.573 0.000 0.896 243 P CB -0.371 31.121 31.700 -0.347 0.000 1.784 244 F N 0.018 119.732 119.950 -0.394 0.000 2.577 244 F HA 0.532 5.059 4.527 -0.000 0.000 0.318 244 F C 0.110 175.531 175.800 -0.632 0.000 1.065 244 F CA -1.579 56.252 58.000 -0.281 0.000 0.929 244 F CB 1.177 40.121 39.000 -0.093 0.000 1.237 244 F HN -0.128 nan 8.300 nan 0.000 0.468 245 Y N -0.125 120.325 120.300 0.250 0.000 2.492 245 Y HA 0.687 5.237 4.550 -0.000 0.000 0.346 245 Y C -0.730 175.237 175.900 0.111 0.000 0.997 245 Y CA -1.289 56.896 58.100 0.141 0.000 1.025 245 Y CB 2.052 40.579 38.460 0.111 0.000 1.263 245 Y HN 0.281 nan 8.280 nan 0.000 0.454 246 V N 2.357 122.397 119.914 0.210 0.000 2.483 246 V HA 0.733 4.852 4.120 -0.000 0.000 0.295 246 V C -0.364 175.799 176.094 0.116 0.000 1.035 246 V CA -0.551 61.825 62.300 0.128 0.000 0.896 246 V CB 1.773 33.645 31.823 0.082 0.000 0.986 246 V HN 0.926 nan 8.190 nan 0.000 0.447 247 T N 2.381 116.981 114.554 0.077 0.000 2.896 247 T HA 0.615 4.964 4.350 -0.000 0.000 0.297 247 T C -0.896 173.817 174.700 0.021 0.000 1.108 247 T CA -0.880 61.251 62.100 0.052 0.000 1.004 247 T CB 1.488 70.387 68.868 0.051 0.000 1.159 247 T HN 0.161 nan 8.240 nan 0.000 0.499 248 L N 1.422 122.656 121.223 0.017 0.000 2.453 248 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 248 L C 1.756 178.618 176.870 -0.013 0.000 1.182 248 L CA -0.503 54.340 54.840 0.007 0.000 0.858 248 L CB -0.048 42.018 42.059 0.011 0.000 1.120 248 L HN 1.037 nan 8.230 nan 0.000 0.474 249 c N 1.641 120.225 118.600 -0.027 0.000 2.432 249 c HA -0.088 4.482 4.570 -0.000 0.000 0.280 249 c C 1.912 175.982 174.090 -0.034 0.000 1.353 249 c CA 0.657 56.946 56.329 -0.066 0.000 1.766 249 c CB -0.989 41.503 42.510 -0.030 0.000 1.924 249 c HN 0.964 nan 8.230 nan 0.000 0.509 250 N N 1.335 120.031 118.700 -0.007 0.000 2.314 250 N HA -0.065 4.675 4.740 -0.000 0.000 0.200 250 N C -0.077 175.430 175.510 -0.005 0.000 1.135 250 N CA -0.030 53.017 53.050 -0.006 0.000 0.835 250 N CB -1.327 37.162 38.487 0.003 0.000 0.989 250 N HN 0.633 nan 8.380 nan 0.000 0.478 251 N N 0.930 119.627 118.700 -0.005 0.000 2.418 251 N HA -0.086 4.654 4.740 -0.000 0.000 0.277 251 N C 0.872 176.382 175.510 0.000 0.000 1.317 251 N CA 0.151 53.202 53.050 0.002 0.000 0.922 251 N CB 0.467 38.959 38.487 0.009 0.000 1.194 251 N HN 0.347 nan 8.380 nan 0.000 0.485 252 S N 3.224 118.925 115.700 0.001 0.000 2.515 252 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 252 S C 1.194 175.796 174.600 0.004 0.000 0.987 252 S CA 0.500 58.701 58.200 0.002 0.000 0.936 252 S CB 0.143 63.344 63.200 0.002 0.000 0.766 252 S HN 0.582 nan 8.310 nan 0.000 0.528 253 K N 0.577 120.978 120.400 0.003 0.000 2.444 253 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 253 K C 0.053 176.656 176.600 0.004 0.000 1.024 253 K CA -0.130 56.156 56.287 -0.001 0.000 1.077 253 K CB -0.141 32.356 32.500 -0.006 0.000 0.833 253 K HN 0.436 nan 8.250 nan 0.000 0.517 254 L N 3.660 124.896 121.223 0.022 0.000 2.485 254 L HA 0.043 4.383 4.340 -0.000 0.000 0.275 254 L C -1.884 175.026 176.870 0.066 0.000 1.207 254 L CA -1.526 53.350 54.840 0.060 0.000 0.855 254 L CB -0.092 42.017 42.059 0.082 0.000 1.114 254 L HN -0.042 nan 8.230 nan 0.000 0.485 255 P HA 0.091 nan 4.420 nan 0.000 0.275 255 P C -0.759 176.569 177.300 0.047 0.000 1.228 255 P CA -0.344 62.728 63.100 -0.046 0.000 0.786 255 P CB 0.840 32.395 31.700 -0.243 0.000 0.927 256 T N 3.441 117.999 114.554 0.006 0.000 2.743 256 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 256 T C 0.057 174.744 174.700 -0.022 0.000 0.972 256 T CA -0.093 62.072 62.100 0.109 0.000 0.967 256 T CB -0.321 68.614 68.868 0.112 0.000 0.926 256 T HN 0.107 nan 8.240 nan 0.000 0.459 257 F N 2.531 122.546 119.950 0.108 0.000 2.518 257 F HA 0.220 4.747 4.527 -0.000 0.000 0.359 257 F C 1.340 176.982 175.800 -0.264 0.000 1.118 257 F CA -0.020 57.899 58.000 -0.135 0.000 1.287 257 F CB 0.582 39.557 39.000 -0.041 0.000 1.132 257 F HN 0.450 nan 8.300 nan 0.000 0.587 258 E N 3.201 123.121 120.200 -0.467 0.000 2.218 258 E HA 0.361 4.710 4.350 -0.000 0.000 0.263 258 E C -1.512 174.585 176.600 -0.840 0.000 0.879 258 E CA -0.628 55.428 56.400 -0.574 0.000 0.762 258 E CB 1.652 30.858 29.700 -0.823 0.000 1.166 258 E HN 0.327 nan 8.360 nan 0.000 0.415 259 F N 1.467 121.382 119.950 -0.059 0.000 2.449 259 F HA 0.346 4.873 4.527 -0.000 0.000 0.342 259 F C 0.357 176.211 175.800 0.090 0.000 1.127 259 F CA -0.690 57.315 58.000 0.008 0.000 0.975 259 F CB 2.021 41.035 39.000 0.023 0.000 1.146 259 F HN 0.198 nan 8.300 nan 0.000 0.444 260 T N -0.671 114.041 114.554 0.264 0.000 2.861 260 T HA 0.781 5.131 4.350 -0.000 0.000 0.287 260 T C -0.361 174.406 174.700 0.112 0.000 1.003 260 T CA -0.751 61.438 62.100 0.149 0.000 0.977 260 T CB 1.743 70.724 68.868 0.187 0.000 0.996 260 T HN 0.607 nan 8.240 nan 0.000 0.448 261 S N 1.474 117.205 115.700 0.053 0.000 2.810 261 S HA 0.503 4.973 4.470 -0.000 0.000 0.315 261 S C 0.789 175.398 174.600 0.015 0.000 1.138 261 S CA -0.961 57.269 58.200 0.051 0.000 0.889 261 S CB 1.453 64.705 63.200 0.087 0.000 1.236 261 S HN 0.734 nan 8.310 nan 0.000 0.548 262 E N 0.299 120.510 120.200 0.018 0.000 2.153 262 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 262 E C 0.923 177.525 176.600 0.004 0.000 0.988 262 E CA 1.188 57.593 56.400 0.008 0.000 0.811 262 E CB -0.216 29.491 29.700 0.013 0.000 0.746 262 E HN 0.561 nan 8.360 nan 0.000 0.466 263 N N -0.869 117.839 118.700 0.013 0.000 2.405 263 N HA 0.083 4.822 4.740 -0.000 0.000 0.175 263 N C 0.036 175.526 175.510 -0.033 0.000 1.051 263 N CA 0.681 53.740 53.050 0.014 0.000 0.899 263 N CB 1.346 39.866 38.487 0.056 0.000 1.000 263 N HN 0.085 nan 8.380 nan 0.000 0.451 264 G N -0.644 108.090 108.800 -0.109 0.000 2.601 264 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 264 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 264 G C -1.796 172.777 174.900 -0.546 0.000 1.456 264 G CA -0.720 44.183 45.100 -0.328 0.000 0.804 264 G HN 0.017 nan 8.290 nan 0.000 0.499 265 K N 0.143 120.150 120.400 -0.654 0.000 2.376 265 K HA 0.694 5.014 4.320 -0.000 0.000 0.257 265 K C -1.674 174.540 176.600 -0.644 0.000 0.939 265 K CA -0.798 55.191 56.287 -0.497 0.000 0.809 265 K CB 1.305 33.705 32.500 -0.167 0.000 1.121 265 K HN 0.470 nan 8.250 nan 0.000 0.425 266 Y N 1.202 121.555 120.300 0.088 0.000 2.409 266 Y HA 0.397 4.947 4.550 -0.000 0.000 0.343 266 Y C 0.107 176.181 175.900 0.290 0.000 0.973 266 Y CA -0.863 57.295 58.100 0.097 0.000 1.064 266 Y CB 2.266 40.699 38.460 -0.046 0.000 1.207 266 Y HN 0.629 nan 8.280 nan 0.000 0.452 267 T N 0.433 115.294 114.554 0.511 0.000 2.907 267 T HA 0.754 5.103 4.350 -0.000 0.000 0.292 267 T C -1.592 173.396 174.700 0.479 0.000 1.043 267 T CA -0.813 61.531 62.100 0.407 0.000 1.003 267 T CB 1.917 70.930 68.868 0.241 0.000 1.084 267 T HN 0.471 nan 8.240 nan 0.000 0.483 268 L N 1.795 123.324 121.223 0.511 0.000 2.446 268 L HA 0.612 4.951 4.340 -0.000 0.000 0.268 268 L C -0.834 176.410 176.870 0.623 0.000 0.975 268 L CA -0.375 54.793 54.840 0.545 0.000 0.848 268 L CB 1.614 44.089 42.059 0.693 0.000 1.225 268 L HN 0.769 nan 8.230 nan 0.000 0.410 269 E N 5.218 125.721 120.200 0.506 0.000 2.318 269 E HA 0.411 4.760 4.350 -0.000 0.000 0.265 269 E C -1.837 174.828 176.600 0.109 0.000 1.069 269 E CA -1.646 54.961 56.400 0.344 0.000 0.893 269 E CB 0.508 30.366 29.700 0.262 0.000 1.076 269 E HN 0.340 nan 8.360 nan 0.000 0.414 270 P HA -0.262 nan 4.420 nan 0.000 0.216 270 P C 0.877 177.844 177.300 -0.554 0.000 1.150 270 P CA 1.505 64.105 63.100 -0.833 0.000 0.843 270 P CB 0.095 31.579 31.700 -0.359 0.000 0.787 271 E N -1.284 118.741 120.200 -0.293 0.000 2.209 271 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 271 E C 1.269 177.659 176.600 -0.350 0.000 0.993 271 E CA 1.325 57.541 56.400 -0.307 0.000 0.819 271 E CB -1.026 28.446 29.700 -0.379 0.000 0.745 271 E HN 0.301 nan 8.360 nan 0.000 0.477 272 Y N 0.041 120.293 120.300 -0.080 0.000 2.347 272 Y HA -0.048 4.501 4.550 -0.000 0.000 0.294 272 Y C 2.157 178.102 175.900 0.075 0.000 1.117 272 Y CA 1.159 59.266 58.100 0.012 0.000 1.184 272 Y CB -0.315 38.183 38.460 0.063 0.000 1.047 272 Y HN 0.258 nan 8.280 nan 0.000 0.546 273 Y N -1.343 119.118 120.300 0.268 0.000 2.476 273 Y HA 0.319 4.869 4.550 -0.000 0.000 0.283 273 Y C 0.383 176.360 175.900 0.128 0.000 1.109 273 Y CA -0.891 57.340 58.100 0.217 0.000 1.246 273 Y CB -0.971 37.667 38.460 0.295 0.000 1.068 273 Y HN -0.194 nan 8.280 nan 0.000 0.552 274 L N 2.752 123.955 121.223 -0.032 0.000 2.483 274 L HA 0.051 4.390 4.340 -0.000 0.000 0.276 274 L C 0.398 177.231 176.870 -0.061 0.000 1.213 274 L CA 0.333 55.148 54.840 -0.042 0.000 0.843 274 L CB 0.545 42.437 42.059 -0.279 0.000 1.107 274 L HN 0.311 nan 8.230 nan 0.000 0.487 275 Q N 3.258 123.023 119.800 -0.058 0.000 2.368 275 Q HA 0.168 4.508 4.340 -0.000 0.000 0.256 275 Q C -0.766 175.153 176.000 -0.134 0.000 0.980 275 Q CA -0.707 55.057 55.803 -0.065 0.000 0.887 275 Q CB 0.637 29.349 28.738 -0.044 0.000 1.221 275 Q HN 0.500 nan 8.270 nan 0.000 0.458 276 H N 4.835 123.866 119.070 -0.065 0.000 2.848 276 H HA 0.094 4.650 4.556 -0.000 0.000 0.341 276 H C 0.309 175.593 175.328 -0.072 0.000 1.060 276 H CA 0.497 56.506 56.048 -0.064 0.000 1.444 276 H CB 0.645 30.361 29.762 -0.076 0.000 1.446 276 H HN 0.635 nan 8.280 nan 0.000 0.583 277 I N 0.086 120.678 120.570 0.038 0.000 2.976 277 I HA 0.183 4.353 4.170 -0.000 0.000 0.328 277 I C 0.954 177.085 176.117 0.023 0.000 1.396 277 I CA -0.505 60.801 61.300 0.009 0.000 0.869 277 I CB 0.719 38.713 38.000 -0.009 0.000 2.156 277 I HN 0.323 nan 8.210 nan 0.000 0.595 278 E N 2.699 122.921 120.200 0.036 0.000 2.209 278 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 278 E C 1.535 178.141 176.600 0.009 0.000 0.993 278 E CA 2.200 58.616 56.400 0.026 0.000 0.819 278 E CB 0.084 29.791 29.700 0.011 0.000 0.745 278 E HN 0.825 nan 8.360 nan 0.000 0.477 279 D N -1.287 119.113 120.400 0.001 0.000 2.363 279 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 279 D C 1.438 177.741 176.300 0.005 0.000 1.020 279 D CA 0.387 54.387 54.000 0.001 0.000 0.892 279 D CB 0.002 40.800 40.800 -0.004 0.000 0.900 279 D HN 0.209 nan 8.370 nan 0.000 0.531 280 V N -0.622 119.297 119.914 0.008 0.000 2.788 280 V HA 0.435 4.555 4.120 -0.000 0.000 0.241 280 V C 1.256 177.359 176.094 0.014 0.000 1.083 280 V CA 0.896 63.203 62.300 0.011 0.000 1.103 280 V CB 0.378 32.208 31.823 0.012 0.000 0.800 280 V HN 0.473 nan 8.190 nan 0.000 0.476 281 G N 0.454 109.264 108.800 0.016 0.000 2.667 281 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 281 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 281 G C -3.413 171.500 174.900 0.022 0.000 1.467 281 G CA -0.961 44.150 45.100 0.018 0.000 0.852 281 G HN -0.095 nan 8.290 nan 0.000 0.521 282 P HA 0.268 nan 4.420 nan 0.000 0.267 282 P C 1.040 178.359 177.300 0.030 0.000 1.209 282 P CA 1.456 64.570 63.100 0.022 0.000 0.763 282 P CB 1.087 32.796 31.700 0.014 0.000 0.816 283 G N 1.690 110.519 108.800 0.047 0.000 2.153 283 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 283 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 283 G C -0.217 174.711 174.900 0.048 0.000 0.994 283 G CA -0.290 44.846 45.100 0.061 0.000 0.698 283 G HN 0.471 nan 8.290 nan 0.000 0.521 284 L N -0.170 121.079 121.223 0.042 0.000 2.357 284 L HA 0.824 5.164 4.340 -0.000 0.000 0.273 284 L C 0.491 177.353 176.870 -0.012 0.000 1.080 284 L CA -0.741 54.109 54.840 0.017 0.000 0.803 284 L CB 1.600 43.672 42.059 0.020 0.000 1.174 284 L HN 0.260 nan 8.230 nan 0.000 0.443 285 c N 3.250 121.823 118.600 -0.046 0.000 3.086 285 c HA 0.607 5.177 4.570 -0.000 0.000 0.311 285 c C -0.362 173.711 174.090 -0.029 0.000 1.260 285 c CA -1.214 55.049 56.329 -0.111 0.000 1.426 285 c CB 2.017 44.391 42.510 -0.227 0.000 1.826 285 c HN 0.627 nan 8.230 nan 0.000 0.474 286 M N 2.707 122.293 119.600 -0.023 0.000 2.249 286 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 286 M C 0.915 177.273 176.300 0.098 0.000 1.180 286 M CA -0.524 54.802 55.300 0.043 0.000 1.127 286 M CB 0.276 32.875 32.600 -0.002 0.000 1.546 286 M HN 0.723 nan 8.290 nan 0.000 0.461 287 L N 3.800 125.139 121.223 0.192 0.000 2.042 287 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 287 L C 0.968 178.023 176.870 0.309 0.000 1.076 287 L CA 1.986 56.984 54.840 0.264 0.000 0.749 287 L CB -0.591 41.639 42.059 0.284 0.000 0.893 287 L HN 1.010 nan 8.230 nan 0.000 0.432 288 N N -1.419 117.430 118.700 0.248 0.000 2.741 288 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 288 N C -0.684 174.958 175.510 0.219 0.000 1.115 288 N CA 1.092 54.270 53.050 0.213 0.000 0.724 288 N CB -1.526 37.078 38.487 0.194 0.000 1.090 288 N HN 0.488 nan 8.380 nan 0.000 0.558 289 I N 0.917 121.621 120.570 0.223 0.000 2.355 289 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 289 I C -0.036 176.219 176.117 0.230 0.000 0.999 289 I CA -0.781 60.629 61.300 0.184 0.000 1.163 289 I CB 1.132 39.233 38.000 0.169 0.000 1.316 289 I HN -0.062 nan 8.210 nan 0.000 0.454 290 I N 4.847 125.537 120.570 0.199 0.000 2.441 290 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 290 I C 0.731 176.936 176.117 0.147 0.000 0.994 290 I CA -0.506 60.925 61.300 0.218 0.000 1.144 290 I CB 1.648 39.780 38.000 0.219 0.000 1.314 290 I HN 0.562 nan 8.210 nan 0.000 0.445 291 G N 5.980 114.864 108.800 0.141 0.000 2.355 291 G HA2 0.480 4.439 3.960 -0.000 0.000 0.276 291 G HA3 0.480 4.439 3.960 -0.000 0.000 0.276 291 G C -1.087 173.856 174.900 0.070 0.000 1.198 291 G CA -0.092 45.061 45.100 0.088 0.000 0.876 291 G HN 0.429 nan 8.290 nan 0.000 0.478 292 L N 2.204 123.460 121.223 0.056 0.000 2.516 292 L HA 0.446 4.785 4.340 -0.000 0.000 0.267 292 L C -1.607 175.324 176.870 0.101 0.000 0.957 292 L CA -0.811 54.070 54.840 0.069 0.000 0.860 292 L CB 2.329 44.464 42.059 0.127 0.000 1.265 292 L HN 0.354 nan 8.230 nan 0.000 0.403 293 D N 5.036 125.458 120.400 0.038 0.000 2.329 293 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 293 D C -0.525 175.791 176.300 0.026 0.000 1.088 293 D CA 0.298 54.337 54.000 0.065 0.000 0.835 293 D CB 0.903 41.716 40.800 0.023 0.000 1.078 293 D HN 0.182 nan 8.370 nan 0.000 0.495 294 F N 1.679 121.601 119.950 -0.046 0.000 2.411 294 F HA 0.285 4.811 4.527 -0.000 0.000 0.324 294 F C -0.839 174.949 175.800 -0.020 0.000 1.086 294 F CA -2.043 55.936 58.000 -0.036 0.000 1.028 294 F CB 0.222 39.188 39.000 -0.057 0.000 1.284 294 F HN 0.174 nan 8.300 nan 0.000 0.501 295 P HA -0.109 nan 4.420 nan 0.000 0.217 295 P C -0.240 177.118 177.300 0.096 0.000 1.148 295 P CA 1.183 64.339 63.100 0.094 0.000 0.828 295 P CB 0.121 31.866 31.700 0.075 0.000 0.783 296 V N 0.373 120.359 119.914 0.120 0.000 2.513 296 V HA 0.290 4.410 4.120 -0.000 0.000 0.299 296 V C -2.336 173.804 176.094 0.075 0.000 1.035 296 V CA -2.304 60.044 62.300 0.080 0.000 0.889 296 V CB 1.523 33.380 31.823 0.056 0.000 0.988 296 V HN -0.129 nan 8.190 nan 0.000 0.440 297 P HA 0.127 nan 4.420 nan 0.000 0.258 297 P C -0.561 176.742 177.300 0.004 0.000 1.187 297 P CA 0.631 63.758 63.100 0.044 0.000 0.767 297 P CB 0.107 31.856 31.700 0.082 0.000 0.770 298 T N 3.865 118.356 114.554 -0.105 0.000 2.912 298 T HA 0.559 4.909 4.350 -0.000 0.000 0.299 298 T C -0.786 173.724 174.700 -0.317 0.000 1.052 298 T CA -0.213 61.745 62.100 -0.236 0.000 0.996 298 T CB 0.652 69.116 68.868 -0.674 0.000 1.070 298 T HN -0.043 nan 8.240 nan 0.000 0.465 299 F N 1.838 121.606 119.950 -0.302 0.000 2.469 299 F HA 0.597 5.124 4.527 -0.000 0.000 0.332 299 F C 0.242 175.828 175.800 -0.357 0.000 1.103 299 F CA -1.231 56.599 58.000 -0.284 0.000 0.979 299 F CB 1.108 39.956 39.000 -0.254 0.000 1.137 299 F HN 0.329 nan 8.300 nan 0.000 0.463 300 I N 4.857 125.338 120.570 -0.149 0.000 2.307 300 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 300 I C -0.598 175.412 176.117 -0.178 0.000 1.021 300 I CA -0.426 60.773 61.300 -0.169 0.000 1.224 300 I CB 0.868 38.815 38.000 -0.088 0.000 1.376 300 I HN 0.360 nan 8.210 nan 0.000 0.470 301 L N 7.203 128.247 121.223 -0.299 0.000 2.356 301 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 301 L C 1.088 177.885 176.870 -0.122 0.000 1.132 301 L CA -0.264 54.348 54.840 -0.379 0.000 0.923 301 L CB -0.165 41.336 42.059 -0.931 0.000 1.278 301 L HN 0.686 nan 8.230 nan 0.000 0.436 302 G N 0.906 109.694 108.800 -0.020 0.000 2.494 302 G HA2 0.035 3.994 3.960 -0.000 0.000 0.270 302 G HA3 0.035 3.994 3.960 -0.000 0.000 0.270 302 G C 0.418 175.383 174.900 0.109 0.000 1.423 302 G CA -0.263 44.865 45.100 0.046 0.000 1.055 302 G HN 0.492 nan 8.290 nan 0.000 0.536 303 D N 0.428 120.888 120.400 0.100 0.000 2.149 303 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 303 D C -0.079 176.305 176.300 0.140 0.000 1.001 303 D CA 1.558 55.633 54.000 0.125 0.000 0.849 303 D CB -0.894 39.980 40.800 0.123 0.000 0.939 303 D HN 0.139 nan 8.370 nan 0.000 0.449 304 P HA -0.144 nan 4.420 nan 0.000 0.216 304 P C 1.443 178.876 177.300 0.222 0.000 1.153 304 P CA 0.815 64.049 63.100 0.224 0.000 0.858 304 P CB -0.107 31.765 31.700 0.287 0.000 0.789 305 F N -0.434 119.557 119.950 0.068 0.000 2.146 305 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 305 F C 2.108 177.936 175.800 0.047 0.000 1.096 305 F CA 1.588 59.618 58.000 0.049 0.000 1.275 305 F CB -0.572 38.398 39.000 -0.050 0.000 1.008 305 F HN -0.237 nan 8.300 nan 0.000 0.480 306 M N -0.589 119.113 119.600 0.170 0.000 2.476 306 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 306 M C 2.067 178.342 176.300 -0.042 0.000 1.079 306 M CA 1.035 56.375 55.300 0.066 0.000 1.104 306 M CB -0.295 32.361 32.600 0.093 0.000 1.409 306 M HN 0.041 nan 8.290 nan 0.000 0.467 307 R N 0.297 120.777 120.500 -0.033 0.000 2.115 307 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 307 R C 2.202 178.443 176.300 -0.097 0.000 1.100 307 R CA 1.062 57.139 56.100 -0.038 0.000 0.980 307 R CB -0.067 30.273 30.300 0.067 0.000 0.875 307 R HN 0.337 nan 8.270 nan 0.000 0.445 308 K N -0.434 119.765 120.400 -0.335 0.000 2.098 308 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 308 K C -0.322 175.866 176.600 -0.686 0.000 1.051 308 K CA 0.817 56.653 56.287 -0.752 0.000 0.957 308 K CB 0.298 31.883 32.500 -1.525 0.000 0.738 308 K HN -0.048 nan 8.250 nan 0.000 0.447 309 Y N 0.381 120.443 120.300 -0.397 0.000 2.334 309 Y HA 0.213 4.762 4.550 -0.000 0.000 0.336 309 Y C -0.393 175.457 175.900 -0.083 0.000 0.960 309 Y CA -1.524 56.395 58.100 -0.302 0.000 1.164 309 Y CB 0.725 38.793 38.460 -0.652 0.000 1.155 309 Y HN -0.045 nan 8.280 nan 0.000 0.478 310 F N 4.198 124.194 119.950 0.076 0.000 2.607 310 F HA 0.267 4.794 4.527 -0.000 0.000 0.374 310 F C 0.394 176.182 175.800 -0.020 0.000 1.104 310 F CA 0.031 58.094 58.000 0.105 0.000 1.296 310 F CB 0.437 39.558 39.000 0.203 0.000 1.085 310 F HN 0.509 nan 8.300 nan 0.000 0.584 311 T N 3.824 117.960 114.554 -0.697 0.000 2.886 311 T HA 0.698 5.047 4.350 -0.000 0.000 0.292 311 T C -1.081 173.038 174.700 -0.967 0.000 1.012 311 T CA -0.945 60.721 62.100 -0.723 0.000 0.982 311 T CB 1.345 69.941 68.868 -0.454 0.000 1.018 311 T HN 0.455 nan 8.240 nan 0.000 0.451 312 V N 3.042 122.369 119.914 -0.977 0.000 2.448 312 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 312 V C -1.178 174.312 176.094 -1.007 0.000 1.025 312 V CA -0.841 61.010 62.300 -0.750 0.000 0.859 312 V CB 0.997 32.571 31.823 -0.416 0.000 0.988 312 V HN 0.892 nan 8.190 nan 0.000 0.431 313 F N 2.777 122.138 119.950 -0.981 0.000 2.347 313 F HA 0.448 4.974 4.527 -0.000 0.000 0.366 313 F C 0.206 175.389 175.800 -1.029 0.000 1.107 313 F CA -0.674 56.392 58.000 -1.556 0.000 1.058 313 F CB 1.222 38.473 39.000 -2.914 0.000 1.236 313 F HN 0.382 nan 8.300 nan 0.000 0.456 314 D N 2.969 123.242 120.400 -0.212 0.000 2.460 314 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 314 D C 0.477 176.965 176.300 0.313 0.000 1.079 314 D CA -0.249 53.801 54.000 0.083 0.000 0.864 314 D CB 0.547 41.414 40.800 0.112 0.000 1.048 314 D HN 0.441 nan 8.370 nan 0.000 0.523 315 Y N 1.579 122.029 120.300 0.250 0.000 2.200 315 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 315 Y C 2.004 177.930 175.900 0.043 0.000 1.137 315 Y CA 0.811 58.902 58.100 -0.014 0.000 1.163 315 Y CB 0.230 38.527 38.460 -0.271 0.000 0.988 315 Y HN 0.368 nan 8.280 nan 0.000 0.518 316 D N -0.210 120.347 120.400 0.261 0.000 2.123 316 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 316 D C 1.085 177.578 176.300 0.321 0.000 0.992 316 D CA 1.301 55.442 54.000 0.235 0.000 0.833 316 D CB -0.306 40.587 40.800 0.156 0.000 0.954 316 D HN 0.388 nan 8.370 nan 0.000 0.455 317 N N -0.069 118.795 118.700 0.273 0.000 2.203 317 N HA -0.033 4.707 4.740 -0.000 0.000 0.207 317 N C -0.454 175.272 175.510 0.360 0.000 1.130 317 N CA -0.052 53.142 53.050 0.241 0.000 0.861 317 N CB 0.177 38.683 38.487 0.032 0.000 1.005 317 N HN 0.363 nan 8.380 nan 0.000 0.507 318 H N 0.223 119.459 119.070 0.278 0.000 2.604 318 H HA -0.141 4.415 4.556 -0.000 0.000 0.321 318 H C -0.248 175.200 175.328 0.200 0.000 1.132 318 H CA 0.846 57.056 56.048 0.270 0.000 1.129 318 H CB -1.630 28.170 29.762 0.062 0.000 1.526 318 H HN 0.345 nan 8.280 nan 0.000 0.415 319 S N -1.401 114.525 115.700 0.377 0.000 2.607 319 S HA 0.688 5.158 4.470 -0.000 0.000 0.273 319 S C -0.373 174.403 174.600 0.294 0.000 1.148 319 S CA -0.911 57.466 58.200 0.294 0.000 0.833 319 S CB 3.312 66.654 63.200 0.237 0.000 1.130 319 S HN 0.077 nan 8.310 nan 0.000 0.470 320 V N 1.372 121.364 119.914 0.129 0.000 2.417 320 V HA 0.740 4.860 4.120 -0.000 0.000 0.291 320 V C 0.835 176.790 176.094 -0.232 0.000 1.024 320 V CA -0.154 62.031 62.300 -0.192 0.000 0.861 320 V CB 1.302 32.960 31.823 -0.274 0.000 0.985 320 V HN 1.168 nan 8.190 nan 0.000 0.436 321 G N 4.875 113.415 108.800 -0.434 0.000 2.356 321 G HA2 0.723 4.683 3.960 -0.000 0.000 0.298 321 G HA3 0.723 4.683 3.960 -0.000 0.000 0.298 321 G C -0.831 173.705 174.900 -0.606 0.000 1.145 321 G CA -0.403 44.257 45.100 -0.733 0.000 0.850 321 G HN 0.615 nan 8.290 nan 0.000 0.487 322 I N 1.166 121.441 120.570 -0.491 0.000 2.498 322 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 322 I C 0.057 176.072 176.117 -0.170 0.000 1.032 322 I CA -0.753 60.329 61.300 -0.364 0.000 1.073 322 I CB 2.261 39.924 38.000 -0.562 0.000 1.251 322 I HN 0.632 nan 8.210 nan 0.000 0.426 323 A N 5.094 127.908 122.820 -0.011 0.000 2.572 323 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 323 A C -1.313 176.486 177.584 0.358 0.000 1.072 323 A CA -0.643 51.475 52.037 0.136 0.000 0.691 323 A CB 1.577 20.503 19.000 -0.123 0.000 1.291 323 A HN 0.604 nan 8.150 nan 0.000 0.404 324 L N 1.891 123.322 121.223 0.346 0.000 2.584 324 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 324 L C 0.869 177.861 176.870 0.203 0.000 1.195 324 L CA 0.846 55.789 54.840 0.171 0.000 0.920 324 L CB 0.217 42.340 42.059 0.107 0.000 1.173 324 L HN 0.987 nan 8.230 nan 0.000 0.489 325 A N 5.929 128.838 122.820 0.149 0.000 2.425 325 A HA 0.222 4.542 4.320 -0.000 0.000 0.249 325 A C 0.310 178.040 177.584 0.243 0.000 1.084 325 A CA -0.439 51.779 52.037 0.302 0.000 0.781 325 A CB 0.032 19.201 19.000 0.280 0.000 1.019 325 A HN 0.704 nan 8.150 nan 0.000 0.490 326 K N 1.664 122.230 120.400 0.276 0.000 2.401 326 K HA 0.037 4.356 4.320 -0.000 0.000 0.278 326 K C 0.712 177.427 176.600 0.192 0.000 1.018 326 K CA -0.138 56.233 56.287 0.139 0.000 0.981 326 K CB 0.783 33.274 32.500 -0.014 0.000 0.933 326 K HN 0.664 nan 8.250 nan 0.000 0.477 327 K N 1.649 122.126 120.400 0.128 0.000 2.211 327 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 327 K C 0.561 177.267 176.600 0.176 0.000 1.050 327 K CA 1.085 57.470 56.287 0.163 0.000 0.945 327 K CB -0.075 32.493 32.500 0.113 0.000 0.732 327 K HN 0.710 nan 8.250 nan 0.000 0.451 328 N N -0.115 118.626 118.700 0.069 0.000 2.446 328 N HA 0.223 4.963 4.740 -0.000 0.000 0.272 328 N C -0.708 174.776 175.510 -0.043 0.000 1.127 328 N CA -0.593 52.469 53.050 0.021 0.000 0.896 328 N CB 1.514 40.062 38.487 0.101 0.000 1.658 328 N HN -0.202 nan 8.380 nan 0.000 0.483 329 L N 0.000 121.187 121.223 -0.061 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 329 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502