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 1w6h_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 LQNLDVIKVX XXXFYVTLcN 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 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 2 S N 3.335 119.018 115.700 -0.029 0.000 2.622 2 S HA 0.286 4.756 4.470 -0.000 0.000 0.236 2 S C 0.129 174.730 174.600 0.003 0.000 0.956 2 S CA -0.390 57.804 58.200 -0.010 0.000 0.971 2 S CB -0.554 62.642 63.200 -0.007 0.000 0.782 2 S HN 0.680 nan 8.310 nan 0.000 0.468 3 N N 0.981 119.683 118.700 0.003 0.000 2.380 3 N HA 0.372 5.112 4.740 -0.000 0.000 0.290 3 N C -1.675 173.850 175.510 0.024 0.000 1.236 3 N CA -0.897 52.166 53.050 0.023 0.000 0.780 3 N CB 0.866 39.379 38.487 0.044 0.000 1.438 3 N HN -0.094 nan 8.380 nan 0.000 0.491 4 D N 0.419 120.839 120.400 0.034 0.000 2.316 4 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 4 D C -1.042 175.297 176.300 0.063 0.000 1.171 4 D CA -0.053 53.970 54.000 0.038 0.000 0.856 4 D CB 0.182 40.993 40.800 0.020 0.000 1.090 4 D HN 0.310 nan 8.370 nan 0.000 0.476 5 N N 3.814 122.571 118.700 0.095 0.000 2.392 5 N HA 0.342 5.082 4.740 -0.000 0.000 0.283 5 N C -0.733 174.937 175.510 0.265 0.000 1.003 5 N CA -0.637 52.527 53.050 0.190 0.000 0.892 5 N CB 2.114 40.674 38.487 0.121 0.000 1.193 5 N HN 0.469 nan 8.380 nan 0.000 0.487 6 I N 0.245 120.978 120.570 0.272 0.000 2.389 6 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 6 I C 0.213 176.421 176.117 0.152 0.000 0.999 6 I CA -0.577 60.835 61.300 0.188 0.000 1.129 6 I CB 1.360 39.413 38.000 0.088 0.000 1.288 6 I HN 0.417 nan 8.210 nan 0.000 0.444 7 E N 6.869 127.094 120.200 0.040 0.000 2.398 7 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 7 E C -1.406 175.136 176.600 -0.096 0.000 1.046 7 E CA -0.373 55.872 56.400 -0.258 0.000 0.908 7 E CB 0.754 30.309 29.700 -0.241 0.000 0.963 7 E HN 0.739 nan 8.360 nan 0.000 0.431 8 L N 4.450 125.581 121.223 -0.153 0.000 2.346 8 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 8 L C -0.495 176.385 176.870 0.017 0.000 1.006 8 L CA -1.211 53.644 54.840 0.025 0.000 0.817 8 L CB 1.627 43.662 42.059 -0.040 0.000 1.272 8 L HN 0.405 nan 8.230 nan 0.000 0.421 9 V N -1.404 118.584 119.914 0.123 0.000 2.581 9 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 9 V C -0.705 175.466 176.094 0.128 0.000 1.041 9 V CA -0.772 61.592 62.300 0.107 0.000 0.907 9 V CB 1.897 33.795 31.823 0.125 0.000 0.994 9 V HN 0.816 nan 8.190 nan 0.000 0.442 10 D N 2.520 122.975 120.400 0.092 0.000 2.225 10 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 10 D C -1.037 175.336 176.300 0.122 0.000 1.052 10 D CA -0.432 53.606 54.000 0.064 0.000 0.909 10 D CB 1.574 42.382 40.800 0.015 0.000 1.186 10 D HN 0.665 nan 8.370 nan 0.000 0.431 11 F N 3.065 122.928 119.950 -0.145 0.000 2.610 11 F HA 0.204 4.731 4.527 -0.000 0.000 0.355 11 F C -0.055 175.622 175.800 -0.204 0.000 1.140 11 F CA -0.542 57.383 58.000 -0.126 0.000 1.037 11 F CB 0.658 39.649 39.000 -0.014 0.000 1.287 11 F HN 0.574 nan 8.300 nan 0.000 0.457 12 Q N 3.385 122.773 119.800 -0.688 0.000 2.468 12 Q HA -0.375 3.965 4.340 -0.000 0.000 0.256 12 Q C 0.263 176.010 176.000 -0.422 0.000 0.984 12 Q CA 1.181 56.546 55.803 -0.731 0.000 1.110 12 Q CB -1.269 27.022 28.738 -0.745 0.000 1.527 12 Q HN 0.891 nan 8.270 nan 0.000 0.535 13 N N -1.174 117.321 118.700 -0.343 0.000 2.815 13 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 13 N C 0.075 175.562 175.510 -0.039 0.000 1.114 13 N CA 1.573 54.576 53.050 -0.079 0.000 0.717 13 N CB -1.035 37.496 38.487 0.073 0.000 1.074 13 N HN 0.759 nan 8.380 nan 0.000 0.555 14 I N -6.692 113.837 120.570 -0.068 0.000 4.079 14 I HA 0.430 4.600 4.170 -0.000 0.000 0.276 14 I C 0.373 176.471 176.117 -0.032 0.000 1.146 14 I CA -0.323 60.958 61.300 -0.032 0.000 1.324 14 I CB 0.019 37.992 38.000 -0.046 0.000 1.638 14 I HN 0.057 nan 8.210 nan 0.000 0.436 15 M N 2.150 121.712 119.600 -0.063 0.000 2.644 15 M HA 0.629 5.109 4.480 -0.000 0.000 0.304 15 M C -1.463 174.662 176.300 -0.293 0.000 1.215 15 M CA -1.537 53.633 55.300 -0.218 0.000 0.871 15 M CB 2.048 34.469 32.600 -0.298 0.000 1.740 15 M HN 0.299 nan 8.290 nan 0.000 0.464 16 F N 1.077 120.727 119.950 -0.501 0.000 2.577 16 F HA 0.861 5.388 4.527 0.000 0.000 0.318 16 F C -2.084 173.324 175.800 -0.654 0.000 1.065 16 F CA -1.026 56.680 58.000 -0.489 0.000 0.929 16 F CB 1.059 39.924 39.000 -0.224 0.000 1.237 16 F HN 0.566 nan 8.300 nan 0.000 0.468 17 Y N 0.482 120.834 120.300 0.086 0.000 2.570 17 Y HA 0.801 5.351 4.550 -0.000 0.000 0.345 17 Y C 0.321 176.335 175.900 0.190 0.000 1.014 17 Y CA -1.400 56.704 58.100 0.007 0.000 1.063 17 Y CB 2.528 40.964 38.460 -0.041 0.000 1.272 17 Y HN 1.016 nan 8.280 nan 0.000 0.477 18 G N 0.357 109.362 108.800 0.341 0.000 2.619 18 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 18 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 18 G C -2.024 173.032 174.900 0.259 0.000 1.334 18 G CA -0.733 44.529 45.100 0.271 0.000 0.934 18 G HN 0.427 nan 8.290 nan 0.000 0.476 19 D N -0.113 120.408 120.400 0.202 0.000 2.163 19 D HA 0.727 5.367 4.640 -0.000 0.000 0.248 19 D C 0.233 176.693 176.300 0.268 0.000 1.035 19 D CA 0.303 54.432 54.000 0.214 0.000 0.872 19 D CB 1.925 42.789 40.800 0.106 0.000 1.183 19 D HN 0.637 nan 8.370 nan 0.000 0.445 20 A N 1.660 124.743 122.820 0.437 0.000 2.564 20 A HA 0.731 5.051 4.320 -0.000 0.000 0.288 20 A C -1.060 176.769 177.584 0.409 0.000 1.164 20 A CA -0.741 51.481 52.037 0.308 0.000 0.712 20 A CB 1.259 20.305 19.000 0.076 0.000 1.303 20 A HN 0.410 nan 8.150 nan 0.000 0.418 21 E N -0.810 119.545 120.200 0.258 0.000 2.244 21 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 21 E C -1.202 175.526 176.600 0.214 0.000 0.914 21 E CA -0.592 55.985 56.400 0.295 0.000 0.794 21 E CB 2.178 31.981 29.700 0.171 0.000 1.210 21 E HN 0.407 nan 8.360 nan 0.000 0.414 22 V N 1.051 121.139 119.914 0.290 0.000 2.656 22 V HA 0.902 5.022 4.120 -0.000 0.000 0.307 22 V C 0.064 176.304 176.094 0.244 0.000 1.051 22 V CA -0.189 62.142 62.300 0.050 0.000 0.893 22 V CB 1.551 33.137 31.823 -0.394 0.000 0.999 22 V HN 0.837 nan 8.190 nan 0.000 0.426 23 G N 3.804 112.730 108.800 0.208 0.000 2.788 23 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 23 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 23 G C -0.041 174.969 174.900 0.184 0.000 1.147 23 G CA -0.029 45.241 45.100 0.284 0.000 0.755 23 G HN 1.092 nan 8.290 nan 0.000 0.634 24 D N -0.454 120.044 120.400 0.164 0.000 2.350 24 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 24 D C 1.508 177.865 176.300 0.095 0.000 0.968 24 D CA 1.399 55.468 54.000 0.116 0.000 0.894 24 D CB -0.452 40.411 40.800 0.105 0.000 0.909 24 D HN 0.852 nan 8.370 nan 0.000 0.520 25 N N -0.308 118.453 118.700 0.101 0.000 2.370 25 N HA -0.104 4.636 4.740 -0.000 0.000 0.198 25 N C -0.322 175.232 175.510 0.073 0.000 1.156 25 N CA -0.330 52.764 53.050 0.072 0.000 0.839 25 N CB -0.065 38.455 38.487 0.055 0.000 0.989 25 N HN -0.159 nan 8.380 nan 0.000 0.468 26 Q N 0.138 119.998 119.800 0.099 0.000 2.452 26 Q HA -0.224 4.116 4.340 -0.000 0.000 0.318 26 Q C -1.025 175.027 176.000 0.088 0.000 1.386 26 Q CA 0.880 56.742 55.803 0.098 0.000 0.872 26 Q CB -2.164 26.614 28.738 0.066 0.000 1.151 26 Q HN 0.733 nan 8.270 nan 0.000 0.417 27 Q N 1.819 121.701 119.800 0.137 0.000 2.255 27 Q HA 0.188 4.528 4.340 -0.000 0.000 0.280 27 Q C -1.851 174.127 176.000 -0.037 0.000 1.068 27 Q CA -0.888 54.945 55.803 0.050 0.000 0.911 27 Q CB 0.447 29.306 28.738 0.201 0.000 1.157 27 Q HN 0.197 nan 8.270 nan 0.000 0.380 28 P HA 0.321 nan 4.420 nan 0.000 0.286 28 P C -1.144 175.764 177.300 -0.653 0.000 1.261 28 P CA -0.241 62.736 63.100 -0.205 0.000 0.821 28 P CB 0.847 32.504 31.700 -0.072 0.000 1.013 29 F N -1.122 118.799 119.950 -0.049 0.000 2.631 29 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 29 F C 0.354 175.856 175.800 -0.497 0.000 1.097 29 F CA -0.483 57.298 58.000 -0.365 0.000 0.952 29 F CB 1.894 40.542 39.000 -0.586 0.000 1.307 29 F HN 0.034 nan 8.300 nan 0.000 0.450 30 T N 2.570 116.844 114.554 -0.466 0.000 2.795 30 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 30 T C -1.132 173.260 174.700 -0.514 0.000 0.980 30 T CA -0.255 61.617 62.100 -0.380 0.000 1.012 30 T CB 0.249 68.883 68.868 -0.391 0.000 0.936 30 T HN 0.216 nan 8.240 nan 0.000 0.457 31 F N 1.754 121.685 119.950 -0.032 0.000 2.532 31 F HA 0.533 5.060 4.527 0.000 0.000 0.321 31 F C 0.398 176.168 175.800 -0.049 0.000 1.089 31 F CA -1.303 56.651 58.000 -0.077 0.000 0.926 31 F CB 1.126 40.067 39.000 -0.099 0.000 1.168 31 F HN 0.368 nan 8.300 nan 0.000 0.459 32 I N 4.332 124.888 120.570 -0.023 0.000 2.436 32 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 32 I C -0.481 175.560 176.117 -0.126 0.000 1.083 32 I CA -0.051 61.125 61.300 -0.206 0.000 1.372 32 I CB 0.358 38.081 38.000 -0.462 0.000 1.408 32 I HN 0.323 nan 8.210 nan 0.000 0.516 33 L N 6.889 128.034 121.223 -0.131 0.000 2.295 33 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 33 L C -0.258 176.577 176.870 -0.058 0.000 1.079 33 L CA -0.046 54.799 54.840 0.007 0.000 0.830 33 L CB 0.196 42.445 42.059 0.318 0.000 1.200 33 L HN 0.523 nan 8.230 nan 0.000 0.438 34 D N 1.597 121.973 120.400 -0.039 0.000 2.446 34 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 34 D C 1.201 177.541 176.300 0.066 0.000 1.137 34 D CA -0.424 53.562 54.000 -0.024 0.000 0.890 34 D CB 1.340 42.151 40.800 0.017 0.000 1.071 34 D HN 0.532 nan 8.370 nan 0.000 0.528 35 T N -0.199 114.387 114.554 0.052 0.000 3.155 35 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 35 T C 1.564 176.476 174.700 0.354 0.000 1.160 35 T CA 0.584 62.796 62.100 0.188 0.000 1.075 35 T CB 0.045 68.891 68.868 -0.037 0.000 0.921 35 T HN 0.302 nan 8.240 nan 0.000 0.533 36 G N 0.694 109.656 108.800 0.270 0.000 3.088 36 G HA2 0.382 4.342 3.960 -0.000 0.000 0.217 36 G HA3 0.382 4.342 3.960 -0.000 0.000 0.217 36 G C 0.485 175.586 174.900 0.336 0.000 1.159 36 G CA 0.170 45.490 45.100 0.367 0.000 0.760 36 G HN 0.748 nan 8.290 nan 0.000 0.550 37 S N -1.986 113.873 115.700 0.265 0.000 2.740 37 S HA 0.748 5.218 4.470 -0.000 0.000 0.300 37 S C -0.055 174.652 174.600 0.179 0.000 1.147 37 S CA -0.095 58.242 58.200 0.228 0.000 0.871 37 S CB 2.027 65.463 63.200 0.394 0.000 1.173 37 S HN 0.656 nan 8.310 nan 0.000 0.510 38 A N 0.341 123.250 122.820 0.149 0.000 2.630 38 A HA 0.451 4.771 4.320 -0.000 0.000 0.287 38 A C -0.140 177.543 177.584 0.165 0.000 1.040 38 A CA -0.474 51.648 52.037 0.142 0.000 0.971 38 A CB -0.274 18.787 19.000 0.101 0.000 1.241 38 A HN 0.645 nan 8.150 nan 0.000 0.558 39 N N -0.095 118.726 118.700 0.201 0.000 2.292 39 N HA 0.520 5.260 4.740 -0.000 0.000 0.303 39 N C -1.708 173.962 175.510 0.267 0.000 1.140 39 N CA -0.447 52.753 53.050 0.250 0.000 0.788 39 N CB 2.373 41.013 38.487 0.255 0.000 1.361 39 N HN 0.226 nan 8.380 nan 0.000 0.489 40 L N 2.760 124.157 121.223 0.289 0.000 2.295 40 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 40 L C -0.954 176.133 176.870 0.361 0.000 1.035 40 L CA -0.548 54.413 54.840 0.202 0.000 0.806 40 L CB 0.546 42.707 42.059 0.170 0.000 1.214 40 L HN 0.512 nan 8.230 nan 0.000 0.426 41 W N 5.954 127.357 121.300 0.173 0.000 3.127 41 W HA 0.736 5.396 4.660 -0.000 0.000 0.330 41 W C -1.911 174.684 176.519 0.125 0.000 1.187 41 W CA -1.149 56.276 57.345 0.134 0.000 1.198 41 W CB 0.877 30.358 29.460 0.035 0.000 1.408 41 W HN 0.566 nan 8.180 nan 0.000 0.529 42 V N -0.304 119.810 119.914 0.334 0.000 2.823 42 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 42 V C -2.521 173.760 176.094 0.311 0.000 1.072 42 V CA -2.895 59.452 62.300 0.077 0.000 0.937 42 V CB 1.975 33.480 31.823 -0.530 0.000 1.013 42 V HN 0.401 nan 8.190 nan 0.000 0.430 43 P HA 0.232 nan 4.420 nan 0.000 0.275 43 P C -0.293 177.156 177.300 0.248 0.000 1.227 43 P CA 0.340 63.620 63.100 0.300 0.000 0.781 43 P CB 1.600 33.517 31.700 0.361 0.000 0.906 44 S N 1.292 117.097 115.700 0.176 0.000 2.651 44 S HA 0.235 4.705 4.470 -0.000 0.000 0.291 44 S C 1.571 176.262 174.600 0.152 0.000 1.141 44 S CA -0.754 57.562 58.200 0.192 0.000 1.027 44 S CB 0.584 63.861 63.200 0.128 0.000 1.043 44 S HN 0.287 nan 8.310 nan 0.000 0.530 45 V N 2.177 122.167 119.914 0.126 0.000 2.688 45 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 45 V C 1.899 178.039 176.094 0.075 0.000 1.084 45 V CA 1.327 63.673 62.300 0.076 0.000 1.103 45 V CB -0.847 30.991 31.823 0.026 0.000 0.688 45 V HN 0.726 nan 8.190 nan 0.000 0.480 46 K N 0.010 120.473 120.400 0.105 0.000 2.432 46 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 46 K C 0.977 177.633 176.600 0.094 0.000 1.038 46 K CA 0.469 56.825 56.287 0.115 0.000 0.986 46 K CB -0.645 31.980 32.500 0.208 0.000 0.782 46 K HN 0.620 nan 8.250 nan 0.000 0.485 47 c N 3.045 121.693 118.600 0.081 0.000 2.596 47 c HA 0.010 4.580 4.570 -0.000 0.000 0.414 47 c C 2.050 176.170 174.090 0.049 0.000 1.396 47 c CA 0.547 56.910 56.329 0.057 0.000 1.698 47 c CB -0.374 42.176 42.510 0.067 0.000 2.572 47 c HN 0.629 nan 8.230 nan 0.000 0.604 48 T N 1.178 115.753 114.554 0.035 0.000 3.001 48 T HA 0.149 4.499 4.350 -0.000 0.000 0.251 48 T C 0.616 175.333 174.700 0.027 0.000 1.040 48 T CA 0.563 62.680 62.100 0.029 0.000 0.985 48 T CB -0.338 68.544 68.868 0.023 0.000 1.011 48 T HN 0.842 nan 8.240 nan 0.000 0.509 49 T N -0.488 114.083 114.554 0.028 0.000 2.874 49 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 49 T C 1.655 176.387 174.700 0.052 0.000 0.994 49 T CA -0.281 61.840 62.100 0.034 0.000 1.015 49 T CB 1.387 70.270 68.868 0.026 0.000 1.028 49 T HN 0.132 nan 8.240 nan 0.000 0.523 50 A N 1.197 124.048 122.820 0.051 0.000 1.930 50 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 50 A C 2.461 180.083 177.584 0.063 0.000 1.175 50 A CA 1.490 53.555 52.037 0.048 0.000 0.627 50 A CB -1.615 17.408 19.000 0.038 0.000 0.815 50 A HN 1.094 nan 8.150 nan 0.000 0.443 51 G N -0.892 107.976 108.800 0.113 0.000 2.475 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 51 G C 1.460 176.435 174.900 0.125 0.000 1.125 51 G CA 1.334 46.534 45.100 0.166 0.000 0.755 51 G HN 0.520 nan 8.290 nan 0.000 0.565 52 c N 0.165 118.863 118.600 0.164 0.000 2.456 52 c HA 0.201 4.771 4.570 -0.000 0.000 0.279 52 c C 2.822 176.947 174.090 0.059 0.000 1.427 52 c CA 0.003 56.423 56.329 0.152 0.000 1.778 52 c CB -1.005 41.593 42.510 0.146 0.000 1.842 52 c HN 0.450 nan 8.230 nan 0.000 0.531 53 L N 0.980 122.220 121.223 0.029 0.000 2.079 53 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 53 L C 2.568 179.431 176.870 -0.012 0.000 1.081 53 L CA 2.085 56.931 54.840 0.010 0.000 0.752 53 L CB -0.696 41.365 42.059 0.004 0.000 0.896 53 L HN 0.492 nan 8.230 nan 0.000 0.433 54 T N -3.931 110.596 114.554 -0.045 0.000 3.163 54 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 54 T C 0.588 175.250 174.700 -0.062 0.000 1.056 54 T CA -0.431 61.633 62.100 -0.061 0.000 0.947 54 T CB 0.053 68.866 68.868 -0.092 0.000 1.016 54 T HN -0.088 nan 8.240 nan 0.000 0.554 55 K N 1.444 121.823 120.400 -0.035 0.000 2.139 55 K HA 0.379 4.699 4.320 -0.000 0.000 0.243 55 K C -0.563 176.137 176.600 0.167 0.000 0.983 55 K CA -0.839 55.444 56.287 -0.007 0.000 0.890 55 K CB 0.542 33.029 32.500 -0.022 0.000 1.090 55 K HN 0.261 nan 8.250 nan 0.000 0.445 56 H N 1.141 120.171 119.070 -0.067 0.000 2.929 56 H HA 0.163 4.719 4.556 -0.000 0.000 0.317 56 H C -0.205 175.236 175.328 0.189 0.000 1.031 56 H CA 0.060 56.064 56.048 -0.075 0.000 1.466 56 H CB -0.212 29.335 29.762 -0.358 0.000 1.482 56 H HN 0.155 nan 8.280 nan 0.000 0.561 57 L N 4.394 125.773 121.223 0.261 0.000 2.287 57 L HA 0.222 4.562 4.340 -0.000 0.000 0.287 57 L C -0.050 177.068 176.870 0.413 0.000 1.022 57 L CA -1.041 53.995 54.840 0.327 0.000 0.814 57 L CB 0.775 42.931 42.059 0.162 0.000 1.217 57 L HN 0.579 nan 8.230 nan 0.000 0.420 58 Y N 3.330 123.881 120.300 0.418 0.000 2.632 58 Y HA 0.018 4.568 4.550 -0.000 0.000 0.329 58 Y C -0.050 175.963 175.900 0.187 0.000 1.174 58 Y CA 0.150 58.472 58.100 0.369 0.000 1.469 58 Y CB 0.583 39.158 38.460 0.192 0.000 1.242 58 Y HN 0.516 nan 8.280 nan 0.000 0.540 59 D N 4.293 124.378 120.400 -0.525 0.000 2.454 59 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 59 D C 0.534 176.381 176.300 -0.754 0.000 1.129 59 D CA -0.084 53.622 54.000 -0.490 0.000 0.877 59 D CB 1.226 41.900 40.800 -0.210 0.000 1.082 59 D HN 0.660 nan 8.370 nan 0.000 0.537 60 S N 1.685 116.863 115.700 -0.870 0.000 2.423 60 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 60 S C 1.838 176.176 174.600 -0.438 0.000 1.014 60 S CA 1.055 58.767 58.200 -0.814 0.000 0.965 60 S CB -0.391 62.129 63.200 -1.133 0.000 0.785 60 S HN 0.393 nan 8.310 nan 0.000 0.495 61 S N 1.398 116.921 115.700 -0.294 0.000 2.537 61 S HA 0.062 4.532 4.470 -0.000 0.000 0.240 61 S C 1.493 176.050 174.600 -0.071 0.000 0.981 61 S CA 0.357 58.481 58.200 -0.126 0.000 0.948 61 S CB -0.314 62.832 63.200 -0.090 0.000 0.759 61 S HN 0.387 nan 8.310 nan 0.000 0.531 62 K N 0.977 121.318 120.400 -0.097 0.000 2.367 62 K HA 0.288 4.608 4.320 -0.000 0.000 0.194 62 K C 0.422 177.035 176.600 0.022 0.000 1.027 62 K CA 0.110 56.375 56.287 -0.037 0.000 1.075 62 K CB 0.472 32.940 32.500 -0.053 0.000 0.845 62 K HN 0.371 nan 8.250 nan 0.000 0.529 63 S N 1.184 116.917 115.700 0.054 0.000 2.433 63 S HA 0.240 4.710 4.470 -0.000 0.000 0.310 63 S C 0.875 175.581 174.600 0.176 0.000 1.097 63 S CA -0.606 57.681 58.200 0.146 0.000 1.103 63 S CB 1.547 64.898 63.200 0.251 0.000 0.992 63 S HN 0.146 nan 8.310 nan 0.000 0.469 64 R N 2.476 123.061 120.500 0.141 0.000 2.235 64 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 64 R C 1.185 177.576 176.300 0.151 0.000 1.059 64 R CA 1.691 57.870 56.100 0.131 0.000 0.997 64 R CB -0.375 29.979 30.300 0.090 0.000 0.884 64 R HN 0.787 nan 8.270 nan 0.000 0.462 65 T N -2.086 112.575 114.554 0.177 0.000 3.107 65 T HA -0.014 4.336 4.350 -0.000 0.000 0.249 65 T C 0.336 175.172 174.700 0.228 0.000 1.096 65 T CA -0.410 61.792 62.100 0.169 0.000 1.012 65 T CB -0.334 68.625 68.868 0.152 0.000 0.977 65 T HN 0.180 nan 8.240 nan 0.000 0.527 66 Y N 2.550 122.952 120.300 0.170 0.000 2.480 66 Y HA 0.404 4.954 4.550 0.000 0.000 0.338 66 Y C 0.129 176.123 175.900 0.158 0.000 1.220 66 Y CA -1.173 57.059 58.100 0.219 0.000 1.430 66 Y CB 0.501 39.110 38.460 0.247 0.000 1.311 66 Y HN 0.242 nan 8.280 nan 0.000 0.575 67 E N 6.034 125.840 120.200 -0.657 0.000 2.281 67 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 67 E C -1.392 174.761 176.600 -0.745 0.000 0.893 67 E CA -0.874 55.178 56.400 -0.579 0.000 0.798 67 E CB 1.010 30.588 29.700 -0.202 0.000 1.245 67 E HN 0.756 nan 8.360 nan 0.000 0.410 68 K N 2.711 122.696 120.400 -0.692 0.000 2.336 68 K HA -0.016 4.304 4.320 -0.000 0.000 0.262 68 K C -0.103 176.419 176.600 -0.129 0.000 0.992 68 K CA 0.671 56.752 56.287 -0.344 0.000 0.927 68 K CB 0.694 33.123 32.500 -0.118 0.000 0.956 68 K HN 0.582 nan 8.250 nan 0.000 0.495 69 D N 0.207 120.611 120.400 0.007 0.000 2.769 69 D HA 0.075 4.715 4.640 -0.000 0.000 0.155 69 D C 0.762 177.101 176.300 0.065 0.000 1.479 69 D CA 1.073 55.090 54.000 0.028 0.000 1.511 69 D CB -0.041 40.785 40.800 0.044 0.000 1.634 69 D HN 0.731 nan 8.370 nan 0.000 0.282 70 G N 0.607 109.497 108.800 0.151 0.000 2.199 70 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 70 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 70 G C 0.387 175.356 174.900 0.115 0.000 0.982 70 G CA 0.786 45.917 45.100 0.053 0.000 0.632 70 G HN 0.486 nan 8.290 nan 0.000 0.529 71 T N 2.230 116.897 114.554 0.188 0.000 2.867 71 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 71 T C 0.701 175.505 174.700 0.173 0.000 0.989 71 T CA 0.488 62.701 62.100 0.188 0.000 1.159 71 T CB 0.828 69.861 68.868 0.274 0.000 0.928 71 T HN 0.415 nan 8.240 nan 0.000 0.538 72 K N 2.009 122.460 120.400 0.086 0.000 2.350 72 K HA 0.491 4.811 4.320 -0.000 0.000 0.279 72 K C -0.473 176.095 176.600 -0.054 0.000 1.027 72 K CA -0.427 55.874 56.287 0.025 0.000 0.969 72 K CB 1.002 33.510 32.500 0.014 0.000 0.954 72 K HN 0.312 nan 8.250 nan 0.000 0.474 73 V N 2.509 122.319 119.914 -0.174 0.000 2.808 73 V HA 0.210 4.330 4.120 -0.000 0.000 0.308 73 V C -1.556 174.389 176.094 -0.248 0.000 1.099 73 V CA -0.647 61.495 62.300 -0.263 0.000 0.920 73 V CB 2.010 33.458 31.823 -0.624 0.000 1.014 73 V HN 0.867 nan 8.190 nan 0.000 0.425 74 E N 4.967 125.054 120.200 -0.188 0.000 2.151 74 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 74 E C -0.979 175.496 176.600 -0.209 0.000 0.936 74 E CA -0.856 55.431 56.400 -0.189 0.000 0.777 74 E CB 1.681 31.307 29.700 -0.122 0.000 1.108 74 E HN 0.674 nan 8.360 nan 0.000 0.401 75 M N 4.318 123.754 119.600 -0.274 0.000 2.061 75 M HA 0.337 4.817 4.480 -0.000 0.000 0.346 75 M C -1.617 174.481 176.300 -0.336 0.000 1.112 75 M CA -0.126 54.980 55.300 -0.324 0.000 1.021 75 M CB 0.525 32.902 32.600 -0.371 0.000 1.530 75 M HN 0.378 nan 8.290 nan 0.000 0.437 76 N N 3.962 122.465 118.700 -0.329 0.000 2.408 76 N HA 0.503 5.243 4.740 -0.000 0.000 0.280 76 N C -1.657 173.696 175.510 -0.261 0.000 1.002 76 N CA -0.437 52.508 53.050 -0.175 0.000 0.907 76 N CB 1.183 39.633 38.487 -0.061 0.000 1.161 76 N HN 0.519 nan 8.380 nan 0.000 0.488 77 Y N 0.117 120.530 120.300 0.188 0.000 2.631 77 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 77 Y C 1.336 177.328 175.900 0.154 0.000 1.118 77 Y CA -1.077 57.145 58.100 0.203 0.000 1.206 77 Y CB 0.700 39.326 38.460 0.277 0.000 1.337 77 Y HN 0.147 nan 8.280 nan 0.000 0.515 78 V N 0.327 120.436 119.914 0.324 0.000 2.392 78 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 78 V C 1.156 177.338 176.094 0.146 0.000 1.059 78 V CA 2.422 64.848 62.300 0.210 0.000 1.051 78 V CB -0.578 31.366 31.823 0.202 0.000 0.658 78 V HN 0.795 nan 8.190 nan 0.000 0.455 79 S N -0.975 114.806 115.700 0.134 0.000 2.525 79 S HA 0.643 5.113 4.470 -0.000 0.000 0.242 79 S C 0.129 174.719 174.600 -0.018 0.000 1.164 79 S CA 0.162 58.386 58.200 0.040 0.000 1.154 79 S CB 0.634 63.826 63.200 -0.012 0.000 0.875 79 S HN 0.967 nan 8.310 nan 0.000 0.482 80 G N 0.083 108.956 108.800 0.121 0.000 2.361 80 G HA2 0.386 4.346 3.960 -0.000 0.000 0.305 80 G HA3 0.386 4.346 3.960 -0.000 0.000 0.305 80 G C -1.216 173.985 174.900 0.501 0.000 1.367 80 G CA -0.533 44.686 45.100 0.198 0.000 0.951 80 G HN 0.347 nan 8.290 nan 0.000 0.615 81 T N -0.560 114.300 114.554 0.510 0.000 2.900 81 T HA 0.834 5.184 4.350 -0.000 0.000 0.303 81 T C -0.385 174.341 174.700 0.042 0.000 1.142 81 T CA 0.040 62.296 62.100 0.261 0.000 1.007 81 T CB 1.809 70.731 68.868 0.090 0.000 1.156 81 T HN 1.945 nan 8.240 nan 0.000 0.490 82 V N -0.356 119.385 119.914 -0.288 0.000 3.049 82 V HA 1.025 5.145 4.120 -0.000 0.000 0.309 82 V C -0.652 175.155 176.094 -0.478 0.000 1.148 82 V CA -0.939 61.017 62.300 -0.573 0.000 0.990 82 V CB 1.852 32.925 31.823 -1.250 0.000 1.039 82 V HN 1.080 nan 8.190 nan 0.000 0.430 83 S N 1.087 116.541 115.700 -0.411 0.000 2.627 83 S HA 1.078 5.548 4.470 -0.000 0.000 0.283 83 S C -0.036 174.383 174.600 -0.303 0.000 1.127 83 S CA -0.001 58.008 58.200 -0.317 0.000 0.863 83 S CB 1.763 64.846 63.200 -0.195 0.000 1.121 83 S HN 2.480 nan 8.310 nan 0.000 0.479 84 G N 0.289 108.934 108.800 -0.259 0.000 2.552 84 G HA2 0.485 4.445 3.960 -0.000 0.000 0.137 84 G HA3 0.485 4.445 3.960 -0.000 0.000 0.137 84 G C -1.639 173.188 174.900 -0.122 0.000 1.135 84 G CA -0.158 44.822 45.100 -0.200 0.000 1.047 84 G HN 1.491 nan 8.290 nan 0.000 0.501 85 F N -1.122 118.709 119.950 -0.199 0.000 2.613 85 F HA 0.857 5.384 4.527 -0.000 0.000 0.314 85 F C -0.785 174.871 175.800 -0.241 0.000 1.075 85 F CA -1.962 55.919 58.000 -0.199 0.000 0.945 85 F CB 1.010 39.968 39.000 -0.070 0.000 1.310 85 F HN 0.408 nan 8.300 nan 0.000 0.467 86 F N 1.113 121.100 119.950 0.063 0.000 2.450 86 F HA 0.563 5.090 4.527 0.000 0.000 0.339 86 F C 0.611 176.381 175.800 -0.050 0.000 1.146 86 F CA 0.499 58.441 58.000 -0.097 0.000 1.267 86 F CB 1.252 40.203 39.000 -0.081 0.000 1.178 86 F HN 0.626 nan 8.300 nan 0.000 0.585 87 S N 1.108 116.757 115.700 -0.084 0.000 2.588 87 S HA 0.428 4.898 4.470 -0.000 0.000 0.269 87 S C -1.422 172.971 174.600 -0.345 0.000 1.157 87 S CA -1.110 56.990 58.200 -0.167 0.000 0.824 87 S CB 2.302 65.386 63.200 -0.194 0.000 1.126 87 S HN 0.502 nan 8.310 nan 0.000 0.464 88 K N 1.026 121.395 120.400 -0.053 0.000 2.427 88 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 88 K C -2.071 174.760 176.600 0.385 0.000 0.931 88 K CA -0.418 55.948 56.287 0.132 0.000 0.793 88 K CB 1.502 34.003 32.500 0.002 0.000 1.211 88 K HN 0.652 nan 8.250 nan 0.000 0.426 89 D N 2.415 123.123 120.400 0.514 0.000 2.671 89 D HA 0.160 4.800 4.640 -0.000 0.000 0.273 89 D C -1.572 174.874 176.300 0.243 0.000 1.264 89 D CA -0.619 53.631 54.000 0.416 0.000 0.788 89 D CB 1.279 42.419 40.800 0.565 0.000 1.324 89 D HN 0.405 nan 8.370 nan 0.000 0.424 90 L N 1.404 122.737 121.223 0.182 0.000 2.584 90 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 90 L C -0.584 176.310 176.870 0.039 0.000 1.195 90 L CA 0.444 55.350 54.840 0.110 0.000 0.920 90 L CB 0.354 42.475 42.059 0.103 0.000 1.173 90 L HN 0.163 nan 8.230 nan 0.000 0.489 91 V N 4.519 124.435 119.914 0.003 0.000 2.459 91 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 91 V C 0.104 176.156 176.094 -0.071 0.000 1.029 91 V CA -0.520 61.728 62.300 -0.086 0.000 0.874 91 V CB 1.880 33.608 31.823 -0.158 0.000 0.985 91 V HN 0.828 nan 8.190 nan 0.000 0.438 92 T N 4.330 118.854 114.554 -0.049 0.000 2.812 92 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 92 T C -0.562 174.111 174.700 -0.045 0.000 0.990 92 T CA -0.457 61.624 62.100 -0.031 0.000 0.960 92 T CB 1.488 70.367 68.868 0.018 0.000 0.948 92 T HN 0.652 nan 8.240 nan 0.000 0.438 93 V N 0.808 120.681 119.914 -0.068 0.000 2.443 93 V HA 0.911 5.031 4.120 -0.000 0.000 0.293 93 V C 0.796 176.871 176.094 -0.032 0.000 1.021 93 V CA -0.033 62.221 62.300 -0.076 0.000 0.848 93 V CB 0.407 32.132 31.823 -0.164 0.000 0.998 93 V HN 1.132 nan 8.190 nan 0.000 0.424 94 G N 5.645 114.451 108.800 0.010 0.000 2.634 94 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.318 94 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.318 94 G C 0.516 175.434 174.900 0.030 0.000 1.207 94 G CA 1.265 46.387 45.100 0.036 0.000 0.987 94 G HN 1.969 nan 8.290 nan 0.000 0.547 95 N N -0.237 118.476 118.700 0.023 0.000 2.282 95 N HA 0.505 5.245 4.740 -0.000 0.000 0.240 95 N C 0.060 175.575 175.510 0.007 0.000 1.182 95 N CA -0.347 52.715 53.050 0.020 0.000 0.874 95 N CB 0.256 38.758 38.487 0.025 0.000 1.126 95 N HN 0.539 nan 8.380 nan 0.000 0.516 96 L N 1.374 122.592 121.223 -0.007 0.000 2.341 96 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 96 L C -0.386 176.465 176.870 -0.031 0.000 1.005 96 L CA -0.847 53.981 54.840 -0.019 0.000 0.818 96 L CB 1.861 43.901 42.059 -0.032 0.000 1.259 96 L HN 0.219 nan 8.230 nan 0.000 0.418 97 S N 3.907 119.595 115.700 -0.020 0.000 2.638 97 S HA 0.951 5.421 4.470 -0.000 0.000 0.302 97 S C -0.756 173.836 174.600 -0.014 0.000 1.096 97 S CA -0.829 57.359 58.200 -0.020 0.000 0.953 97 S CB 2.443 65.647 63.200 0.007 0.000 1.107 97 S HN 0.661 nan 8.310 nan 0.000 0.503 98 L N -2.916 118.304 121.223 -0.005 0.000 2.612 98 L HA 0.691 5.031 4.340 -0.000 0.000 0.256 98 L C -3.481 173.442 176.870 0.088 0.000 0.949 98 L CA -2.320 52.538 54.840 0.030 0.000 0.867 98 L CB 1.579 43.647 42.059 0.014 0.000 1.417 98 L HN 0.348 nan 8.230 nan 0.000 0.414 99 P HA 0.230 nan 4.420 nan 0.000 0.267 99 P C -1.754 175.676 177.300 0.218 0.000 1.205 99 P CA 0.606 63.787 63.100 0.135 0.000 0.765 99 P CB 0.072 31.824 31.700 0.087 0.000 0.828 100 Y N 1.458 121.803 120.300 0.076 0.000 2.482 100 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 100 Y C -0.460 175.552 175.900 0.188 0.000 1.091 100 Y CA -1.193 56.953 58.100 0.077 0.000 1.027 100 Y CB 1.951 40.426 38.460 0.026 0.000 1.306 100 Y HN 0.149 nan 8.280 nan 0.000 0.446 101 K N 5.660 125.785 120.400 -0.458 0.000 2.234 101 K HA 0.576 4.896 4.320 -0.000 0.000 0.282 101 K C -1.390 175.179 176.600 -0.052 0.000 1.039 101 K CA -0.190 55.946 56.287 -0.252 0.000 0.928 101 K CB 0.501 32.742 32.500 -0.430 0.000 1.039 101 K HN 0.505 nan 8.250 nan 0.000 0.470 102 F N 1.963 121.947 119.950 0.057 0.000 2.754 102 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 102 F C -1.460 174.473 175.800 0.222 0.000 1.156 102 F CA -1.358 56.740 58.000 0.163 0.000 0.950 102 F CB 0.786 39.837 39.000 0.084 0.000 1.388 102 F HN 0.181 nan 8.300 nan 0.000 0.485 103 I N 1.195 121.859 120.570 0.157 0.000 2.474 103 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 103 I C -0.847 175.217 176.117 -0.088 0.000 1.005 103 I CA -0.662 60.539 61.300 -0.165 0.000 1.113 103 I CB 1.943 39.823 38.000 -0.201 0.000 1.289 103 I HN 0.585 nan 8.210 nan 0.000 0.436 104 E N 5.061 125.005 120.200 -0.426 0.000 2.081 104 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 104 E C -1.052 175.274 176.600 -0.457 0.000 0.986 104 E CA -0.513 55.654 56.400 -0.389 0.000 0.796 104 E CB 1.987 31.249 29.700 -0.729 0.000 1.085 104 E HN 0.268 nan 8.360 nan 0.000 0.398 105 V N 5.696 125.491 119.914 -0.198 0.000 2.461 105 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 105 V C 1.112 177.107 176.094 -0.165 0.000 1.047 105 V CA 0.109 62.244 62.300 -0.275 0.000 0.955 105 V CB 0.860 32.422 31.823 -0.435 0.000 0.988 105 V HN 0.647 nan 8.190 nan 0.000 0.471 106 I N -0.076 120.402 120.570 -0.153 0.000 4.139 106 I HA 0.480 4.650 4.170 -0.000 0.000 0.335 106 I C 0.217 176.295 176.117 -0.064 0.000 1.327 106 I CA 0.286 61.558 61.300 -0.047 0.000 1.112 106 I CB 0.749 38.776 38.000 0.045 0.000 1.058 106 I HN 0.453 nan 8.210 nan 0.000 0.396 107 D N 2.127 122.443 120.400 -0.140 0.000 2.620 107 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 107 D C 0.178 176.349 176.300 -0.215 0.000 1.207 107 D CA -0.044 53.879 54.000 -0.129 0.000 0.884 107 D CB 2.079 42.815 40.800 -0.106 0.000 1.262 107 D HN 0.207 nan 8.370 nan 0.000 0.552 108 T N 0.391 114.847 114.554 -0.164 0.000 3.182 108 T HA 0.135 4.485 4.350 -0.000 0.000 0.277 108 T C 1.108 175.780 174.700 -0.047 0.000 1.013 108 T CA -0.395 61.566 62.100 -0.230 0.000 0.900 108 T CB 0.049 68.742 68.868 -0.293 0.000 1.098 108 T HN 0.092 nan 8.240 nan 0.000 0.543 109 N N 2.719 121.410 118.700 -0.014 0.000 2.061 109 N HA -0.049 4.691 4.740 -0.000 0.000 0.193 109 N C 2.036 177.591 175.510 0.075 0.000 1.030 109 N CA 1.744 54.816 53.050 0.037 0.000 0.856 109 N CB -0.831 37.668 38.487 0.020 0.000 1.023 109 N HN 0.657 nan 8.380 nan 0.000 0.424 110 G N -1.860 106.984 108.800 0.073 0.000 2.807 110 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.207 110 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.207 110 G C 0.570 175.640 174.900 0.283 0.000 1.151 110 G CA -0.025 45.157 45.100 0.137 0.000 0.800 110 G HN 0.204 nan 8.290 nan 0.000 0.523 111 F N 0.128 120.073 119.950 -0.007 0.000 2.688 111 F HA 0.367 4.894 4.527 -0.000 0.000 0.310 111 F C 0.561 176.428 175.800 0.112 0.000 1.098 111 F CA -0.750 57.275 58.000 0.041 0.000 1.228 111 F CB 0.727 39.680 39.000 -0.079 0.000 1.042 111 F HN -0.060 nan 8.300 nan 0.000 0.557 112 E N 0.998 121.320 120.200 0.204 0.000 2.250 112 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 112 E C -1.376 175.283 176.600 0.100 0.000 1.018 112 E CA -1.500 54.998 56.400 0.163 0.000 0.873 112 E CB 0.541 30.324 29.700 0.139 0.000 1.134 112 E HN 0.007 nan 8.360 nan 0.000 0.403 113 P HA 0.047 nan 4.420 nan 0.000 0.249 113 P C 0.834 178.204 177.300 0.117 0.000 1.229 113 P CA 0.418 63.576 63.100 0.096 0.000 0.788 113 P CB 0.361 32.102 31.700 0.068 0.000 1.072 114 T N -0.520 114.110 114.554 0.127 0.000 2.699 114 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 114 T C 1.562 176.382 174.700 0.200 0.000 1.036 114 T CA 1.269 63.464 62.100 0.159 0.000 1.147 114 T CB -0.935 68.015 68.868 0.136 0.000 0.862 114 T HN 0.195 nan 8.240 nan 0.000 0.446 115 Y N 1.430 121.781 120.300 0.084 0.000 2.145 115 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 115 Y C 2.716 178.535 175.900 -0.134 0.000 1.145 115 Y CA 1.443 59.529 58.100 -0.023 0.000 1.148 115 Y CB -0.227 38.317 38.460 0.139 0.000 0.981 115 Y HN 0.137 nan 8.280 nan 0.000 0.507 116 T N 0.079 114.612 114.554 -0.036 0.000 2.904 116 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 116 T C 1.901 176.526 174.700 -0.125 0.000 1.059 116 T CA 0.988 63.006 62.100 -0.137 0.000 1.137 116 T CB -0.444 68.413 68.868 -0.019 0.000 0.879 116 T HN 0.479 nan 8.240 nan 0.000 0.467 117 A N 1.191 123.989 122.820 -0.037 0.000 2.066 117 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 117 A C 1.493 179.072 177.584 -0.008 0.000 1.157 117 A CA 0.462 52.505 52.037 0.010 0.000 0.670 117 A CB -0.100 18.949 19.000 0.082 0.000 0.804 117 A HN 0.420 nan 8.150 nan 0.000 0.453 118 S N -1.995 113.639 115.700 -0.109 0.000 2.718 118 S HA 0.398 4.868 4.470 -0.000 0.000 0.300 118 S C 1.079 175.418 174.600 -0.436 0.000 1.117 118 S CA 0.161 58.264 58.200 -0.161 0.000 1.002 118 S CB 1.516 64.762 63.200 0.076 0.000 1.092 118 S HN 0.423 nan 8.310 nan 0.000 0.542 119 T N 0.073 114.297 114.554 -0.551 0.000 3.057 119 T HA 0.169 4.519 4.350 -0.000 0.000 0.254 119 T C 0.384 174.677 174.700 -0.680 0.000 1.094 119 T CA -0.158 61.578 62.100 -0.606 0.000 1.088 119 T CB -0.596 67.922 68.868 -0.582 0.000 0.934 119 T HN 0.475 nan 8.240 nan 0.000 0.497 120 F N 1.137 120.568 119.950 -0.865 0.000 2.450 120 F HA 0.495 5.022 4.527 0.000 0.000 0.339 120 F C 0.801 176.339 175.800 -0.437 0.000 1.146 120 F CA -1.037 56.526 58.000 -0.728 0.000 1.267 120 F CB 0.474 39.058 39.000 -0.693 0.000 1.178 120 F HN -0.161 nan 8.300 nan 0.000 0.585 121 D N 1.427 121.642 120.400 -0.307 0.000 2.269 121 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 121 D C 0.923 177.165 176.300 -0.097 0.000 0.962 121 D CA 1.133 55.008 54.000 -0.208 0.000 0.884 121 D CB 0.373 41.080 40.800 -0.156 0.000 1.023 121 D HN 0.754 nan 8.370 nan 0.000 0.484 122 G N -0.246 108.317 108.800 -0.394 0.000 2.911 122 G HA2 0.637 4.597 3.960 -0.000 0.000 0.299 122 G HA3 0.637 4.597 3.960 -0.000 0.000 0.299 122 G C -1.452 173.038 174.900 -0.682 0.000 1.283 122 G CA -0.591 43.853 45.100 -1.093 0.000 0.805 122 G HN -0.010 nan 8.290 nan 0.000 0.548 123 I N 0.338 120.248 120.570 -1.100 0.000 2.545 123 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 123 I C -1.132 174.851 176.117 -0.223 0.000 1.040 123 I CA -0.657 60.388 61.300 -0.424 0.000 1.068 123 I CB 2.394 40.227 38.000 -0.278 0.000 1.251 123 I HN 0.294 nan 8.210 nan 0.000 0.424 124 L N 5.562 126.676 121.223 -0.181 0.000 2.318 124 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 124 L C 0.315 177.106 176.870 -0.131 0.000 1.008 124 L CA -0.198 54.451 54.840 -0.318 0.000 0.846 124 L CB 1.003 42.654 42.059 -0.679 0.000 1.220 124 L HN 0.720 nan 8.230 nan 0.000 0.423 125 G N 4.041 112.834 108.800 -0.012 0.000 2.539 125 G HA2 0.430 4.390 3.960 -0.000 0.000 0.258 125 G HA3 0.430 4.390 3.960 -0.000 0.000 0.258 125 G C 0.008 174.914 174.900 0.011 0.000 1.202 125 G CA -0.414 44.724 45.100 0.062 0.000 0.851 125 G HN 0.710 nan 8.290 nan 0.000 0.556 126 L N 1.439 122.709 121.223 0.079 0.000 3.519 126 L HA 0.269 4.609 4.340 -0.000 0.000 0.323 126 L C 1.399 178.541 176.870 0.453 0.000 1.289 126 L CA -0.278 54.603 54.840 0.068 0.000 1.039 126 L CB 0.435 42.351 42.059 -0.239 0.000 1.438 126 L HN 0.709 nan 8.230 nan 0.000 0.619 127 G N -0.658 108.370 108.800 0.380 0.000 2.531 127 G HA2 0.242 4.202 3.960 -0.000 0.000 0.253 127 G HA3 0.242 4.202 3.960 -0.000 0.000 0.253 127 G C -1.312 173.730 174.900 0.236 0.000 1.439 127 G CA -0.238 45.093 45.100 0.385 0.000 1.056 127 G HN 0.004 nan 8.290 nan 0.000 0.555 128 W N -0.972 120.322 121.300 -0.010 0.000 2.497 128 W HA 0.524 5.184 4.660 -0.000 0.000 0.359 128 W C 1.635 178.161 176.519 0.011 0.000 1.131 128 W CA -0.695 56.662 57.345 0.020 0.000 1.280 128 W CB 1.781 31.141 29.460 -0.168 0.000 1.319 128 W HN 0.552 nan 8.180 nan 0.000 0.626 129 K N 0.365 120.928 120.400 0.272 0.000 2.103 129 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 129 K C 0.881 177.536 176.600 0.091 0.000 1.048 129 K CA 2.109 58.479 56.287 0.138 0.000 0.930 129 K CB -0.093 32.473 32.500 0.110 0.000 0.716 129 K HN 0.403 nan 8.250 nan 0.000 0.444 130 D N 0.651 121.108 120.400 0.094 0.000 2.350 130 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 130 D C 1.533 177.818 176.300 -0.025 0.000 0.968 130 D CA 0.510 54.525 54.000 0.025 0.000 0.894 130 D CB 0.109 40.913 40.800 0.008 0.000 0.909 130 D HN 0.200 nan 8.370 nan 0.000 0.520 131 L N 0.309 121.509 121.223 -0.037 0.000 2.446 131 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 131 L C 0.723 177.561 176.870 -0.053 0.000 1.116 131 L CA 0.252 55.017 54.840 -0.126 0.000 0.844 131 L CB -0.184 41.738 42.059 -0.229 0.000 0.970 131 L HN -0.148 nan 8.230 nan 0.000 0.457 132 S N -0.261 115.443 115.700 0.008 0.000 2.580 132 S HA 0.349 4.819 4.470 -0.000 0.000 0.274 132 S C 0.139 174.760 174.600 0.034 0.000 1.329 132 S CA -0.628 57.595 58.200 0.039 0.000 1.036 132 S CB 0.370 63.605 63.200 0.059 0.000 0.919 132 S HN 0.172 nan 8.310 nan 0.000 0.515 133 I N 2.520 123.129 120.570 0.066 0.000 2.371 133 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 133 I C 1.324 177.548 176.117 0.177 0.000 1.028 133 I CA 0.253 61.610 61.300 0.095 0.000 1.345 133 I CB 0.582 38.631 38.000 0.081 0.000 1.407 133 I HN 1.100 nan 8.210 nan 0.000 0.501 134 G N 3.741 112.595 108.800 0.089 0.000 2.144 134 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 134 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 134 G C 0.523 175.343 174.900 -0.133 0.000 0.988 134 G CA 0.047 45.125 45.100 -0.038 0.000 0.659 134 G HN 0.788 nan 8.290 nan 0.000 0.522 135 S N -2.031 113.633 115.700 -0.060 0.000 3.631 135 S HA -0.197 4.273 4.470 -0.000 0.000 0.366 135 S C 0.637 175.180 174.600 -0.095 0.000 0.993 135 S CA 0.836 58.998 58.200 -0.063 0.000 1.167 135 S CB -1.302 61.859 63.200 -0.065 0.000 0.909 135 S HN 1.692 nan 8.310 nan 0.000 0.478 136 V N 2.725 122.586 119.914 -0.089 0.000 2.432 136 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 136 V C 0.729 176.801 176.094 -0.036 0.000 1.043 136 V CA -0.920 61.305 62.300 -0.126 0.000 0.925 136 V CB 1.273 33.004 31.823 -0.153 0.000 0.985 136 V HN 0.439 nan 8.190 nan 0.000 0.466 137 D N 6.046 126.424 120.400 -0.037 0.000 2.424 137 D HA 0.188 4.828 4.640 -0.000 0.000 0.244 137 D C -2.302 174.048 176.300 0.082 0.000 1.134 137 D CA -0.770 53.233 54.000 0.005 0.000 0.881 137 D CB 1.205 41.998 40.800 -0.011 0.000 1.191 137 D HN 0.332 nan 8.370 nan 0.000 0.445 138 P HA 0.008 nan 4.420 nan 0.000 0.267 138 P C 1.483 178.739 177.300 -0.072 0.000 1.200 138 P CA -0.413 62.676 63.100 -0.018 0.000 0.772 138 P CB 0.829 32.408 31.700 -0.201 0.000 0.855 139 I N 2.169 122.637 120.570 -0.169 0.000 2.091 139 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 139 I C 2.045 178.000 176.117 -0.270 0.000 1.046 139 I CA 2.010 63.066 61.300 -0.407 0.000 1.306 139 I CB -1.044 36.636 38.000 -0.533 0.000 1.018 139 I HN 0.164 nan 8.210 nan 0.000 0.404 140 V N 0.310 120.074 119.914 -0.250 0.000 2.515 140 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 140 V C 2.551 178.480 176.094 -0.274 0.000 1.058 140 V CA 0.993 63.184 62.300 -0.182 0.000 1.064 140 V CB -0.380 31.474 31.823 0.051 0.000 0.675 140 V HN 0.210 nan 8.190 nan 0.000 0.461 141 V N -0.528 119.092 119.914 -0.489 0.000 2.358 141 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 141 V C 2.633 178.613 176.094 -0.190 0.000 1.047 141 V CA 1.640 63.689 62.300 -0.418 0.000 1.035 141 V CB -0.473 31.032 31.823 -0.530 0.000 0.658 141 V HN 0.481 nan 8.190 nan 0.000 0.452 142 E N 0.138 120.257 120.200 -0.136 0.000 2.072 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 142 E C 2.237 178.807 176.600 -0.051 0.000 0.985 142 E CA 1.053 57.423 56.400 -0.050 0.000 0.801 142 E CB -0.377 29.346 29.700 0.038 0.000 0.750 142 E HN 0.495 nan 8.360 nan 0.000 0.452 143 L N 0.731 121.907 121.223 -0.079 0.000 2.013 143 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 143 L C 2.572 179.418 176.870 -0.041 0.000 1.073 143 L CA 1.722 56.526 54.840 -0.060 0.000 0.753 143 L CB -0.479 41.535 42.059 -0.075 0.000 0.890 143 L HN 0.101 nan 8.230 nan 0.000 0.432 144 K N 0.393 120.762 120.400 -0.051 0.000 2.063 144 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 144 K C 1.777 178.364 176.600 -0.021 0.000 1.048 144 K CA 1.711 57.980 56.287 -0.030 0.000 0.928 144 K CB -0.117 32.360 32.500 -0.037 0.000 0.713 144 K HN 0.217 nan 8.250 nan 0.000 0.442 145 N N 0.538 119.221 118.700 -0.029 0.000 2.270 145 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 145 N C 1.076 176.582 175.510 -0.007 0.000 1.016 145 N CA 0.936 53.977 53.050 -0.015 0.000 0.870 145 N CB -0.052 38.424 38.487 -0.018 0.000 0.979 145 N HN 0.383 nan 8.380 nan 0.000 0.431 146 Q N 0.777 120.572 119.800 -0.008 0.000 2.415 146 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 146 Q C -0.242 175.758 176.000 -0.001 0.000 0.946 146 Q CA 0.040 55.842 55.803 -0.002 0.000 0.951 146 Q CB -0.232 28.507 28.738 0.001 0.000 1.026 146 Q HN 0.271 nan 8.270 nan 0.000 0.510 147 N N 0.795 119.494 118.700 -0.002 0.000 2.741 147 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 147 N C 0.239 175.750 175.510 0.001 0.000 1.115 147 N CA 1.055 54.106 53.050 0.001 0.000 0.724 147 N CB -0.937 37.553 38.487 0.004 0.000 1.090 147 N HN 0.442 nan 8.380 nan 0.000 0.558 148 K N 0.095 120.493 120.400 -0.004 0.000 2.361 148 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 148 K C 1.258 177.856 176.600 -0.003 0.000 1.039 148 K CA 0.702 56.986 56.287 -0.005 0.000 1.001 148 K CB 0.453 32.946 32.500 -0.011 0.000 0.795 148 K HN 0.517 nan 8.250 nan 0.000 0.495 149 I N -3.207 117.362 120.570 -0.002 0.000 2.934 149 I HA 0.330 4.500 4.170 -0.000 0.000 0.306 149 I C 0.260 176.385 176.117 0.013 0.000 1.110 149 I CA -0.868 60.436 61.300 0.007 0.000 1.019 149 I CB 2.195 40.201 38.000 0.010 0.000 1.227 149 I HN -0.283 nan 8.210 nan 0.000 0.434 150 E N 2.486 122.698 120.200 0.021 0.000 2.102 150 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 150 E C -0.277 176.343 176.600 0.034 0.000 0.971 150 E CA 0.966 57.381 56.400 0.024 0.000 0.821 150 E CB -0.032 29.682 29.700 0.024 0.000 0.777 150 E HN 0.710 nan 8.360 nan 0.000 0.460 151 N N 0.086 118.813 118.700 0.045 0.000 2.417 151 N HA 0.376 5.116 4.740 -0.000 0.000 0.274 151 N C -0.929 174.629 175.510 0.081 0.000 0.987 151 N CA -0.195 52.893 53.050 0.063 0.000 0.912 151 N CB 1.973 40.502 38.487 0.069 0.000 1.177 151 N HN -0.065 nan 8.380 nan 0.000 0.490 152 A N 2.654 125.529 122.820 0.092 0.000 3.026 152 A HA 0.379 4.699 4.320 -0.000 0.000 0.272 152 A C -0.475 177.275 177.584 0.277 0.000 1.782 152 A CA 0.060 52.172 52.037 0.126 0.000 1.451 152 A CB -1.243 17.787 19.000 0.051 0.000 1.081 152 A HN 0.622 nan 8.150 nan 0.000 0.611 153 L N -1.447 119.922 121.223 0.243 0.000 2.540 153 L HA 1.017 5.357 4.340 -0.000 0.000 0.256 153 L C -0.843 176.162 176.870 0.226 0.000 1.001 153 L CA -1.175 53.780 54.840 0.192 0.000 0.843 153 L CB 1.160 43.266 42.059 0.077 0.000 1.436 153 L HN 0.385 nan 8.230 nan 0.000 0.410 154 F N -1.729 118.232 119.950 0.019 0.000 2.626 154 F HA 0.985 5.512 4.527 -0.000 0.000 0.311 154 F C -0.539 175.225 175.800 -0.060 0.000 1.088 154 F CA -0.164 57.800 58.000 -0.060 0.000 0.949 154 F CB 1.723 40.630 39.000 -0.155 0.000 1.322 154 F HN 0.831 nan 8.300 nan 0.000 0.461 155 T N -1.130 113.461 114.554 0.061 0.000 2.906 155 T HA 0.706 5.056 4.350 -0.000 0.000 0.295 155 T C -1.535 173.082 174.700 -0.138 0.000 1.061 155 T CA -0.625 61.430 62.100 -0.075 0.000 1.000 155 T CB 1.705 70.572 68.868 -0.003 0.000 1.103 155 T HN 0.585 nan 8.240 nan 0.000 0.486 156 F N 2.109 122.048 119.950 -0.019 0.000 2.427 156 F HA 0.485 5.012 4.527 0.000 0.000 0.348 156 F C -0.824 174.987 175.800 0.018 0.000 1.125 156 F CA -1.024 56.972 58.000 -0.006 0.000 0.989 156 F CB 1.602 40.623 39.000 0.035 0.000 1.165 156 F HN 0.703 nan 8.300 nan 0.000 0.442 157 Y N 6.004 126.346 120.300 0.070 0.000 2.417 157 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 157 Y C -0.936 174.968 175.900 0.007 0.000 0.961 157 Y CA -0.980 57.163 58.100 0.072 0.000 1.215 157 Y CB 0.445 38.714 38.460 -0.318 0.000 1.120 157 Y HN 0.381 nan 8.280 nan 0.000 0.499 158 L N 8.343 129.344 121.223 -0.370 0.000 2.418 158 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 158 L C -2.017 174.611 176.870 -0.403 0.000 1.143 158 L CA -1.959 52.617 54.840 -0.440 0.000 0.809 158 L CB 0.999 42.837 42.059 -0.369 0.000 1.124 158 L HN 0.500 nan 8.230 nan 0.000 0.456 159 P HA 0.151 nan 4.420 nan 0.000 0.278 159 P C -0.891 176.216 177.300 -0.321 0.000 1.238 159 P CA -0.259 62.699 63.100 -0.236 0.000 0.794 159 P CB 1.451 33.076 31.700 -0.125 0.000 0.955 160 V N 3.032 122.597 119.914 -0.582 0.000 2.483 160 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 160 V C 0.721 176.719 176.094 -0.160 0.000 1.035 160 V CA -0.797 61.287 62.300 -0.360 0.000 0.896 160 V CB 0.754 32.319 31.823 -0.430 0.000 0.986 160 V HN 0.644 nan 8.190 nan 0.000 0.447 161 H N 4.786 123.770 119.070 -0.144 0.000 3.046 161 H HA 0.015 4.571 4.556 -0.000 0.000 0.303 161 H C 0.375 175.654 175.328 -0.082 0.000 1.002 161 H CA 0.404 56.399 56.048 -0.088 0.000 1.460 161 H CB 0.323 30.048 29.762 -0.062 0.000 1.493 161 H HN 0.887 nan 8.280 nan 0.000 0.559 162 D N 3.055 123.446 120.400 -0.014 0.000 2.946 162 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 162 D C 0.775 177.036 176.300 -0.064 0.000 1.068 162 D CA 1.142 55.070 54.000 -0.120 0.000 1.011 162 D CB -0.346 40.260 40.800 -0.323 0.000 1.105 162 D HN 0.629 nan 8.370 nan 0.000 0.425 163 K N -0.600 119.765 120.400 -0.059 0.000 2.312 163 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 163 K C 0.912 177.563 176.600 0.085 0.000 1.121 163 K CA 1.096 57.377 56.287 -0.009 0.000 0.923 163 K CB 0.413 32.894 32.500 -0.032 0.000 1.162 163 K HN 0.603 nan 8.250 nan 0.000 0.478 164 H N -1.730 117.377 119.070 0.062 0.000 3.037 164 H HA 0.334 4.890 4.556 0.000 0.000 0.336 164 H C -0.461 174.903 175.328 0.061 0.000 1.323 164 H CA -0.914 55.186 56.048 0.088 0.000 1.159 164 H CB 0.573 30.426 29.762 0.151 0.000 1.882 164 H HN 0.035 nan 8.280 nan 0.000 0.535 165 T N -0.763 113.943 114.554 0.253 0.000 2.770 165 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 165 T C 0.718 175.546 174.700 0.213 0.000 0.981 165 T CA -0.052 62.116 62.100 0.113 0.000 0.955 165 T CB 1.050 69.910 68.868 -0.014 0.000 1.060 165 T HN 1.049 nan 8.240 nan 0.000 0.531 166 G N -0.971 107.800 108.800 -0.048 0.000 2.818 166 G HA2 0.682 4.642 3.960 -0.000 0.000 0.286 166 G HA3 0.682 4.642 3.960 -0.000 0.000 0.286 166 G C -1.930 172.805 174.900 -0.276 0.000 1.364 166 G CA -1.043 44.051 45.100 -0.009 0.000 0.938 166 G HN 0.590 nan 8.290 nan 0.000 0.490 167 F N -0.688 119.297 119.950 0.058 0.000 2.588 167 F HA 0.413 4.940 4.527 0.000 0.000 0.318 167 F C -0.539 175.182 175.800 -0.131 0.000 1.155 167 F CA -0.672 57.312 58.000 -0.026 0.000 0.967 167 F CB 2.462 41.420 39.000 -0.069 0.000 1.236 167 F HN 0.392 nan 8.300 nan 0.000 0.455 168 L N 3.609 124.867 121.223 0.058 0.000 2.265 168 L HA 0.650 4.990 4.340 -0.000 0.000 0.288 168 L C -0.376 176.469 176.870 -0.042 0.000 1.058 168 L CA 0.358 55.062 54.840 -0.227 0.000 0.809 168 L CB 0.785 42.644 42.059 -0.334 0.000 1.179 168 L HN 0.578 nan 8.230 nan 0.000 0.429 169 T N 6.808 121.335 114.554 -0.044 0.000 2.779 169 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 169 T C -0.099 174.643 174.700 0.069 0.000 0.987 169 T CA -0.136 62.009 62.100 0.075 0.000 0.966 169 T CB 0.772 69.758 68.868 0.196 0.000 0.933 169 T HN 0.446 nan 8.240 nan 0.000 0.442 170 I N 2.399 123.005 120.570 0.059 0.000 2.378 170 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 170 I C 1.125 177.289 176.117 0.079 0.000 0.992 170 I CA -0.174 61.172 61.300 0.077 0.000 1.154 170 I CB 1.500 39.505 38.000 0.008 0.000 1.315 170 I HN 0.947 nan 8.210 nan 0.000 0.448 171 G N 3.976 112.837 108.800 0.102 0.000 2.296 171 G HA2 0.004 3.964 3.960 -0.000 0.000 0.188 171 G HA3 0.004 3.964 3.960 -0.000 0.000 0.188 171 G C 0.142 175.092 174.900 0.083 0.000 1.000 171 G CA -0.274 44.874 45.100 0.080 0.000 0.672 171 G HN 1.136 nan 8.290 nan 0.000 0.483 172 G N -0.826 108.035 108.800 0.102 0.000 2.523 172 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 172 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 172 G C -1.243 173.752 174.900 0.158 0.000 1.450 172 G CA -0.558 44.606 45.100 0.108 0.000 0.790 172 G HN 0.723 nan 8.290 nan 0.000 0.496 173 I N 0.691 121.367 120.570 0.177 0.000 2.331 173 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 173 I C -0.174 176.070 176.117 0.212 0.000 0.998 173 I CA -0.414 61.050 61.300 0.273 0.000 1.267 173 I CB 1.641 39.811 38.000 0.284 0.000 1.386 173 I HN 0.358 nan 8.210 nan 0.000 0.476 174 E N 5.451 125.782 120.200 0.218 0.000 2.113 174 E HA 0.105 4.455 4.350 -0.000 0.000 0.273 174 E C 0.490 176.963 176.600 -0.212 0.000 0.924 174 E CA -0.318 56.028 56.400 -0.090 0.000 0.764 174 E CB 1.398 30.870 29.700 -0.380 0.000 1.104 174 E HN 0.667 nan 8.360 nan 0.000 0.406 175 E N 4.315 124.359 120.200 -0.259 0.000 2.267 175 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 175 E C 1.555 177.725 176.600 -0.716 0.000 0.998 175 E CA 1.010 57.066 56.400 -0.573 0.000 0.830 175 E CB -0.228 29.199 29.700 -0.454 0.000 0.751 175 E HN 0.428 nan 8.360 nan 0.000 0.491 176 R N 0.382 120.470 120.500 -0.687 0.000 2.293 176 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 176 R C 1.428 177.295 176.300 -0.721 0.000 1.091 176 R CA 1.344 57.029 56.100 -0.691 0.000 1.004 176 R CB -0.554 29.308 30.300 -0.730 0.000 0.865 176 R HN 0.243 nan 8.270 nan 0.000 0.469 177 F N 0.108 119.663 119.950 -0.657 0.000 2.664 177 F HA 0.168 4.695 4.527 0.000 0.000 0.296 177 F C 0.458 175.948 175.800 -0.518 0.000 1.125 177 F CA -0.622 56.859 58.000 -0.865 0.000 1.444 177 F CB 0.308 38.735 39.000 -0.954 0.000 1.114 177 F HN 0.026 nan 8.300 nan 0.000 0.576 178 Y N -0.175 119.867 120.300 -0.430 0.000 2.581 178 Y HA 0.620 5.170 4.550 -0.000 0.000 0.345 178 Y C -0.922 174.914 175.900 -0.107 0.000 1.036 178 Y CA -1.884 56.095 58.100 -0.202 0.000 1.042 178 Y CB 0.791 39.131 38.460 -0.200 0.000 1.289 178 Y HN 0.010 nan 8.280 nan 0.000 0.471 179 E N 1.200 121.466 120.200 0.110 0.000 2.336 179 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 179 E C -0.167 176.551 176.600 0.197 0.000 0.906 179 E CA -1.081 55.344 56.400 0.042 0.000 0.781 179 E CB 2.297 32.000 29.700 0.004 0.000 1.261 179 E HN 1.485 nan 8.360 nan 0.000 0.436 180 G N 1.430 110.313 108.800 0.138 0.000 2.796 180 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.571 180 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.571 180 G C -2.586 172.451 174.900 0.229 0.000 1.370 180 G CA -0.488 44.706 45.100 0.156 0.000 0.856 180 G HN 0.639 nan 8.290 nan 0.000 0.538 181 P HA 0.438 nan 4.420 nan 0.000 0.272 181 P C -0.167 177.216 177.300 0.139 0.000 1.223 181 P CA -0.406 62.796 63.100 0.169 0.000 0.784 181 P CB 0.842 32.606 31.700 0.108 0.000 0.923 182 L N 1.839 123.105 121.223 0.073 0.000 2.272 182 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 182 L C -0.174 176.644 176.870 -0.087 0.000 1.032 182 L CA -0.106 54.660 54.840 -0.123 0.000 0.810 182 L CB 1.077 42.973 42.059 -0.272 0.000 1.205 182 L HN 0.405 nan 8.230 nan 0.000 0.422 183 T N 2.859 117.332 114.554 -0.135 0.000 2.807 183 T HA 0.441 4.791 4.350 -0.000 0.000 0.279 183 T C -0.942 173.648 174.700 -0.184 0.000 0.993 183 T CA -0.331 61.752 62.100 -0.028 0.000 0.970 183 T CB 1.054 69.988 68.868 0.110 0.000 0.950 183 T HN 0.194 nan 8.240 nan 0.000 0.441 184 Y N 1.696 122.005 120.300 0.015 0.000 2.342 184 Y HA 0.449 4.999 4.550 -0.000 0.000 0.334 184 Y C 0.686 176.591 175.900 0.009 0.000 1.067 184 Y CA -0.744 57.347 58.100 -0.015 0.000 1.128 184 Y CB 1.266 39.721 38.460 -0.008 0.000 1.200 184 Y HN 0.442 nan 8.280 nan 0.000 0.464 185 E N 3.371 123.644 120.200 0.122 0.000 2.216 185 E HA 0.239 4.589 4.350 -0.000 0.000 0.260 185 E C -0.939 175.715 176.600 0.090 0.000 0.880 185 E CA -1.094 55.356 56.400 0.082 0.000 0.765 185 E CB 1.585 31.293 29.700 0.013 0.000 1.174 185 E HN 0.392 nan 8.360 nan 0.000 0.417 186 K N 1.837 122.286 120.400 0.081 0.000 2.382 186 K HA 0.227 4.547 4.320 -0.000 0.000 0.275 186 K C 0.590 177.215 176.600 0.041 0.000 1.009 186 K CA -0.284 56.046 56.287 0.072 0.000 0.970 186 K CB 0.430 32.951 32.500 0.034 0.000 0.934 186 K HN 0.460 nan 8.250 nan 0.000 0.479 187 L N 3.075 124.322 121.223 0.041 0.000 2.499 187 L HA -0.034 4.306 4.340 -0.000 0.000 0.273 187 L C 1.779 178.596 176.870 -0.088 0.000 1.195 187 L CA 0.149 54.972 54.840 -0.028 0.000 0.882 187 L CB 0.065 42.046 42.059 -0.130 0.000 1.133 187 L HN 0.748 nan 8.230 nan 0.000 0.483 188 N N 1.725 120.378 118.700 -0.078 0.000 2.463 188 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 188 N C -0.057 175.265 175.510 -0.314 0.000 1.078 188 N CA 0.065 53.032 53.050 -0.140 0.000 0.902 188 N CB 0.384 38.834 38.487 -0.062 0.000 0.970 188 N HN 0.595 nan 8.380 nan 0.000 0.451 189 H N 0.330 119.294 119.070 -0.176 0.000 3.137 189 H HA 0.089 4.645 4.556 0.000 0.000 0.336 189 H C -1.431 173.645 175.328 -0.420 0.000 1.055 189 H CA -0.642 55.273 56.048 -0.222 0.000 1.349 189 H CB 1.639 31.318 29.762 -0.138 0.000 1.939 189 H HN 0.124 nan 8.280 nan 0.000 0.487 190 D N 3.665 123.797 120.400 -0.446 0.000 2.671 190 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 190 D C 0.737 176.656 176.300 -0.634 0.000 1.102 190 D CA 0.319 53.703 54.000 -1.027 0.000 1.044 190 D CB 0.532 40.730 40.800 -1.004 0.000 1.113 190 D HN 0.324 nan 8.370 nan 0.000 0.480 191 L N 0.320 121.271 121.223 -0.452 0.000 3.610 191 L HA 0.286 4.626 4.340 -0.000 0.000 0.178 191 L C -0.365 176.374 176.870 -0.217 0.000 1.158 191 L CA 0.223 54.927 54.840 -0.227 0.000 0.852 191 L CB -0.142 41.808 42.059 -0.181 0.000 1.595 191 L HN -0.021 nan 8.230 nan 0.000 0.621 192 Y N -1.434 118.815 120.300 -0.085 0.000 2.344 192 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 192 Y C -0.744 175.125 175.900 -0.051 0.000 1.330 192 Y CA -0.161 57.946 58.100 0.012 0.000 1.479 192 Y CB 0.039 38.503 38.460 0.007 0.000 1.428 192 Y HN 0.097 nan 8.280 nan 0.000 0.544 193 W N 2.460 123.983 121.300 0.372 0.000 2.072 193 W HA 0.320 4.980 4.660 -0.000 0.000 0.413 193 W C -0.650 175.957 176.519 0.146 0.000 0.865 193 W CA -0.430 57.095 57.345 0.300 0.000 1.579 193 W CB -0.290 29.423 29.460 0.422 0.000 1.720 193 W HN 0.241 nan 8.180 nan 0.000 0.301 194 Q N 3.095 123.014 119.800 0.199 0.000 2.333 194 Q HA 0.777 5.117 4.340 -0.000 0.000 0.267 194 Q C -0.361 175.661 176.000 0.037 0.000 1.012 194 Q CA -0.975 54.876 55.803 0.080 0.000 0.824 194 Q CB 2.128 30.895 28.738 0.048 0.000 1.290 194 Q HN 0.514 nan 8.270 nan 0.000 0.449 195 I N -1.848 118.714 120.570 -0.013 0.000 3.042 195 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 195 I C -0.731 175.368 176.117 -0.030 0.000 1.117 195 I CA -1.091 60.195 61.300 -0.023 0.000 1.003 195 I CB 2.589 40.560 38.000 -0.049 0.000 1.228 195 I HN 0.400 nan 8.210 nan 0.000 0.443 196 T N 4.662 119.209 114.554 -0.011 0.000 2.749 196 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 196 T C -0.392 174.317 174.700 0.016 0.000 0.970 196 T CA -0.257 61.845 62.100 0.003 0.000 0.980 196 T CB 0.500 69.373 68.868 0.007 0.000 0.924 196 T HN 0.346 nan 8.240 nan 0.000 0.456 197 L N 2.429 123.666 121.223 0.022 0.000 2.424 197 L HA 0.484 4.824 4.340 -0.000 0.000 0.258 197 L C -0.751 176.152 176.870 0.055 0.000 0.995 197 L CA -1.292 53.587 54.840 0.065 0.000 0.821 197 L CB 2.294 44.415 42.059 0.103 0.000 1.383 197 L HN 0.416 nan 8.230 nan 0.000 0.410 198 D N 2.087 122.531 120.400 0.072 0.000 2.343 198 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 198 D C -0.182 176.078 176.300 -0.066 0.000 1.187 198 D CA 0.152 54.163 54.000 0.018 0.000 0.875 198 D CB 1.830 42.704 40.800 0.124 0.000 1.136 198 D HN 0.537 nan 8.370 nan 0.000 0.469 199 A N 4.118 126.760 122.820 -0.297 0.000 2.292 199 A HA 0.495 4.815 4.320 -0.000 0.000 0.319 199 A C -0.564 176.707 177.584 -0.522 0.000 1.206 199 A CA -0.611 51.116 52.037 -0.516 0.000 0.835 199 A CB 0.771 19.292 19.000 -0.799 0.000 1.164 199 A HN 0.603 nan 8.150 nan 0.000 0.505 200 H N 1.787 120.758 119.070 -0.165 0.000 2.679 200 H HA 0.414 4.970 4.556 -0.000 0.000 0.360 200 H C -0.454 174.850 175.328 -0.040 0.000 1.105 200 H CA -0.521 55.517 56.048 -0.017 0.000 1.196 200 H CB 2.122 31.859 29.762 -0.041 0.000 1.636 200 H HN 0.337 nan 8.280 nan 0.000 0.531 201 V N 1.019 120.978 119.914 0.075 0.000 3.502 201 V HA 0.288 4.408 4.120 -0.000 0.000 0.288 201 V C 1.148 177.173 176.094 -0.115 0.000 1.461 201 V CA 0.809 63.040 62.300 -0.115 0.000 1.029 201 V CB 1.027 32.685 31.823 -0.274 0.000 0.843 201 V HN 1.002 nan 8.190 nan 0.000 0.438 202 G N 0.413 109.177 108.800 -0.061 0.000 2.693 202 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.119 202 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.119 202 G C -0.166 174.720 174.900 -0.023 0.000 1.063 202 G CA 0.208 45.277 45.100 -0.052 0.000 1.405 202 G HN 0.143 nan 8.290 nan 0.000 0.626 203 N N 1.201 119.872 118.700 -0.049 0.000 2.322 203 N HA 0.181 4.921 4.740 -0.000 0.000 0.194 203 N C -0.014 175.467 175.510 -0.048 0.000 1.126 203 N CA 0.422 53.454 53.050 -0.029 0.000 0.845 203 N CB 1.178 39.643 38.487 -0.037 0.000 0.976 203 N HN 0.219 nan 8.380 nan 0.000 0.475 204 I N 1.382 121.888 120.570 -0.107 0.000 2.392 204 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 204 I C 0.190 176.286 176.117 -0.034 0.000 0.985 204 I CA -0.441 60.746 61.300 -0.188 0.000 1.221 204 I CB 0.990 38.658 38.000 -0.554 0.000 1.366 204 I HN -0.168 nan 8.210 nan 0.000 0.467 205 M N 6.257 125.888 119.600 0.053 0.000 2.531 205 M HA 0.544 5.024 4.480 -0.000 0.000 0.286 205 M C -1.293 175.093 176.300 0.143 0.000 1.232 205 M CA -0.585 54.723 55.300 0.012 0.000 0.877 205 M CB 3.154 35.700 32.600 -0.089 0.000 1.726 205 M HN 0.269 nan 8.290 nan 0.000 0.463 206 L N 1.989 123.219 121.223 0.012 0.000 2.529 206 L HA 0.388 4.728 4.340 -0.000 0.000 0.258 206 L C -0.820 176.023 176.870 -0.046 0.000 1.032 206 L CA 0.038 54.913 54.840 0.057 0.000 0.899 206 L CB 1.171 43.324 42.059 0.157 0.000 1.174 206 L HN 0.609 nan 8.230 nan 0.000 0.458 207 E N 2.977 123.161 120.200 -0.026 0.000 2.413 207 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 207 E C 0.027 176.640 176.600 0.022 0.000 1.015 207 E CA -0.147 56.250 56.400 -0.006 0.000 0.916 207 E CB 0.478 30.191 29.700 0.021 0.000 0.947 207 E HN 0.226 nan 8.360 nan 0.000 0.440 208 K N -0.381 120.034 120.400 0.024 0.000 3.148 208 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 208 K C -0.662 175.964 176.600 0.043 0.000 0.996 208 K CA 0.751 57.056 56.287 0.031 0.000 0.737 208 K CB -1.789 30.729 32.500 0.029 0.000 1.308 208 K HN 0.577 nan 8.250 nan 0.000 0.470 209 A N 0.898 123.747 122.820 0.048 0.000 2.388 209 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 209 A C 0.454 178.086 177.584 0.081 0.000 1.095 209 A CA -0.282 51.816 52.037 0.102 0.000 0.791 209 A CB 0.322 19.414 19.000 0.153 0.000 1.029 209 A HN 0.476 nan 8.150 nan 0.000 0.489 210 N N 1.079 119.836 118.700 0.094 0.000 2.470 210 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 210 N C -1.259 174.271 175.510 0.034 0.000 1.136 210 N CA -0.128 52.946 53.050 0.039 0.000 0.961 210 N CB 0.328 38.821 38.487 0.011 0.000 1.067 210 N HN 0.549 nan 8.380 nan 0.000 0.468 211 C N 5.635 124.908 119.300 -0.046 0.000 2.356 211 C HA 0.443 4.903 4.460 -0.000 0.000 0.324 211 C C 0.296 175.187 174.990 -0.164 0.000 1.167 211 C CA -0.825 58.114 59.018 -0.132 0.000 1.420 211 C CB -0.554 27.018 27.740 -0.279 0.000 2.036 211 C HN 0.629 nan 8.230 nan 0.000 0.435 212 I N 3.474 123.939 120.570 -0.175 0.000 2.325 212 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 212 I C -0.062 175.984 176.117 -0.117 0.000 1.019 212 I CA -0.068 61.152 61.300 -0.134 0.000 1.302 212 I CB 1.030 38.866 38.000 -0.274 0.000 1.401 212 I HN 0.307 nan 8.210 nan 0.000 0.485 213 V N 5.568 125.483 119.914 0.001 0.000 2.353 213 V HA 0.174 4.294 4.120 -0.000 0.000 0.264 213 V C -0.212 175.967 176.094 0.142 0.000 1.049 213 V CA -0.123 62.190 62.300 0.021 0.000 0.896 213 V CB 0.832 32.709 31.823 0.091 0.000 1.025 213 V HN 0.618 nan 8.190 nan 0.000 0.475 214 D N 3.213 123.641 120.400 0.045 0.000 2.440 214 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 214 D C 1.132 177.418 176.300 -0.024 0.000 1.180 214 D CA -0.085 53.942 54.000 0.045 0.000 0.894 214 D CB 1.979 42.800 40.800 0.036 0.000 1.111 214 D HN 0.484 nan 8.370 nan 0.000 0.544 215 S N 1.450 117.089 115.700 -0.100 0.000 2.481 215 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 215 S C 1.671 176.148 174.600 -0.205 0.000 0.996 215 S CA 0.666 58.740 58.200 -0.210 0.000 0.942 215 S CB 0.096 62.936 63.200 -0.599 0.000 0.768 215 S HN 0.379 nan 8.310 nan 0.000 0.520 216 G N 0.229 108.936 108.800 -0.155 0.000 3.314 216 G HA2 0.363 4.323 3.960 -0.000 0.000 0.238 216 G HA3 0.363 4.323 3.960 -0.000 0.000 0.238 216 G C -0.108 174.710 174.900 -0.137 0.000 1.184 216 G CA -0.197 44.791 45.100 -0.186 0.000 0.806 216 G HN 0.445 nan 8.290 nan 0.000 0.536 217 T N 0.140 114.637 114.554 -0.095 0.000 2.812 217 T HA 0.346 4.696 4.350 -0.000 0.000 0.282 217 T C 1.091 175.756 174.700 -0.058 0.000 0.990 217 T CA -0.229 61.835 62.100 -0.061 0.000 0.960 217 T CB 1.647 70.502 68.868 -0.022 0.000 0.948 217 T HN 0.136 nan 8.240 nan 0.000 0.438 218 S N 1.221 116.888 115.700 -0.055 0.000 2.605 218 S HA 0.550 5.020 4.470 -0.000 0.000 0.217 218 S C 0.664 175.263 174.600 -0.002 0.000 0.958 218 S CA -0.444 57.737 58.200 -0.032 0.000 0.919 218 S CB 0.129 63.309 63.200 -0.033 0.000 0.780 218 S HN 0.793 nan 8.310 nan 0.000 0.507 219 A N 1.093 123.907 122.820 -0.010 0.000 2.483 219 A HA 0.768 5.088 4.320 -0.000 0.000 0.286 219 A C -0.642 176.940 177.584 -0.002 0.000 1.207 219 A CA -0.922 51.116 52.037 0.002 0.000 0.764 219 A CB 0.699 19.676 19.000 -0.038 0.000 1.341 219 A HN 0.270 nan 8.150 nan 0.000 0.428 220 I N 1.985 122.555 120.570 -0.000 0.000 2.371 220 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 220 I C 0.777 176.868 176.117 -0.044 0.000 1.028 220 I CA 0.249 61.520 61.300 -0.048 0.000 1.345 220 I CB 0.472 38.397 38.000 -0.125 0.000 1.407 220 I HN 0.749 nan 8.210 nan 0.000 0.501 221 T N 4.120 118.645 114.554 -0.049 0.000 2.859 221 T HA 0.782 5.132 4.350 -0.000 0.000 0.281 221 T C -0.338 174.286 174.700 -0.127 0.000 1.005 221 T CA -0.584 61.476 62.100 -0.067 0.000 1.025 221 T CB 1.940 70.782 68.868 -0.044 0.000 0.977 221 T HN 0.263 nan 8.240 nan 0.000 0.458 222 V N 3.546 123.352 119.914 -0.179 0.000 2.962 222 V HA 0.535 4.655 4.120 -0.000 0.000 0.313 222 V C -2.490 173.402 176.094 -0.337 0.000 1.099 222 V CA -2.603 59.440 62.300 -0.428 0.000 0.971 222 V CB 2.190 33.936 31.823 -0.129 0.000 1.028 222 V HN 0.783 nan 8.190 nan 0.000 0.430 223 P HA 0.071 nan 4.420 nan 0.000 0.266 223 P C 1.026 178.293 177.300 -0.054 0.000 1.195 223 P CA 0.292 63.269 63.100 -0.205 0.000 0.768 223 P CB 0.415 32.005 31.700 -0.185 0.000 0.838 224 T N -0.601 113.929 114.554 -0.039 0.000 2.720 224 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 224 T C 1.452 176.176 174.700 0.040 0.000 1.037 224 T CA 1.797 63.900 62.100 0.006 0.000 1.144 224 T CB -1.061 67.805 68.868 -0.003 0.000 0.864 224 T HN 0.393 nan 8.240 nan 0.000 0.444 225 D N 0.316 120.742 120.400 0.043 0.000 2.123 225 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 225 D C 1.767 178.108 176.300 0.069 0.000 0.992 225 D CA 0.912 54.941 54.000 0.048 0.000 0.833 225 D CB -0.513 40.316 40.800 0.049 0.000 0.954 225 D HN 0.400 nan 8.370 nan 0.000 0.455 226 F N 0.114 120.041 119.950 -0.039 0.000 2.102 226 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 226 F C 2.000 177.778 175.800 -0.036 0.000 1.105 226 F CA 0.978 58.964 58.000 -0.024 0.000 1.239 226 F CB -0.473 38.517 39.000 -0.017 0.000 0.991 226 F HN 0.085 nan 8.300 nan 0.000 0.474 227 L N 0.939 122.282 121.223 0.200 0.000 2.012 227 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 227 L C 1.940 178.774 176.870 -0.060 0.000 1.073 227 L CA 2.153 57.031 54.840 0.063 0.000 0.748 227 L CB -1.435 40.650 42.059 0.044 0.000 0.891 227 L HN 0.212 nan 8.230 nan 0.000 0.431 228 N N -0.862 117.820 118.700 -0.030 0.000 2.104 228 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 228 N C 1.711 177.170 175.510 -0.085 0.000 1.024 228 N CA 1.492 54.517 53.050 -0.041 0.000 0.853 228 N CB -0.091 38.395 38.487 -0.002 0.000 1.008 228 N HN 0.409 nan 8.380 nan 0.000 0.424 229 K N 0.551 120.878 120.400 -0.122 0.000 2.097 229 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 229 K C 2.012 178.485 176.600 -0.213 0.000 1.049 229 K CA 1.083 57.266 56.287 -0.172 0.000 0.933 229 K CB -0.041 32.314 32.500 -0.241 0.000 0.717 229 K HN 0.205 nan 8.250 nan 0.000 0.442 230 M N 0.557 119.999 119.600 -0.263 0.000 2.159 230 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 230 M C 1.879 178.074 176.300 -0.175 0.000 1.063 230 M CA 1.471 56.623 55.300 -0.247 0.000 1.110 230 M CB -0.173 32.280 32.600 -0.245 0.000 1.374 230 M HN 0.113 nan 8.290 nan 0.000 0.411 231 L N -0.427 120.697 121.223 -0.165 0.000 2.362 231 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 231 L C 0.843 177.663 176.870 -0.084 0.000 1.134 231 L CA 0.276 55.030 54.840 -0.144 0.000 0.807 231 L CB -0.667 41.284 42.059 -0.180 0.000 0.927 231 L HN 0.338 nan 8.230 nan 0.000 0.447 232 Q N 1.114 120.866 119.800 -0.081 0.000 2.286 232 Q HA -0.106 4.234 4.340 -0.000 0.000 0.290 232 Q C 0.304 176.277 176.000 -0.045 0.000 1.049 232 Q CA 0.220 55.991 55.803 -0.053 0.000 0.923 232 Q CB 0.091 28.794 28.738 -0.059 0.000 1.183 232 Q HN 0.152 nan 8.270 nan 0.000 0.383 233 N N 1.234 119.918 118.700 -0.026 0.000 2.754 233 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 233 N C -1.813 173.686 175.510 -0.018 0.000 1.093 233 N CA 0.562 53.600 53.050 -0.019 0.000 0.699 233 N CB -0.918 37.555 38.487 -0.024 0.000 1.016 233 N HN 0.575 nan 8.380 nan 0.000 0.552 234 L N -0.197 121.017 121.223 -0.015 0.000 2.354 234 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 234 L C -0.539 176.337 176.870 0.009 0.000 1.005 234 L CA -0.815 54.020 54.840 -0.009 0.000 0.819 234 L CB 1.107 43.150 42.059 -0.026 0.000 1.311 234 L HN -0.014 nan 8.230 nan 0.000 0.423 235 D N 4.123 124.533 120.400 0.017 0.000 2.713 235 D HA 0.119 4.759 4.640 -0.000 0.000 0.229 235 D C -0.434 175.892 176.300 0.044 0.000 1.136 235 D CA 0.392 54.409 54.000 0.028 0.000 1.010 235 D CB 0.791 41.605 40.800 0.024 0.000 1.084 235 D HN 0.075 nan 8.370 nan 0.000 0.495 236 V N 2.238 122.185 119.914 0.056 0.000 2.409 236 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 236 V C -0.635 175.540 176.094 0.136 0.000 1.020 236 V CA -0.882 61.475 62.300 0.095 0.000 0.848 236 V CB 1.466 33.332 31.823 0.072 0.000 0.990 236 V HN 0.074 nan 8.190 nan 0.000 0.430 237 I N 7.331 127.983 120.570 0.137 0.000 2.436 237 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 237 I C 0.910 177.123 176.117 0.159 0.000 1.083 237 I CA 0.106 61.475 61.300 0.116 0.000 1.372 237 I CB 0.927 38.971 38.000 0.073 0.000 1.408 237 I HN 0.715 nan 8.210 nan 0.000 0.516 238 K N 5.767 126.245 120.400 0.131 0.000 3.001 238 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 238 K C -0.022 176.542 176.600 -0.061 0.000 1.290 238 K CA -0.430 55.928 56.287 0.118 0.000 1.252 238 K CB -0.181 32.420 32.500 0.168 0.000 1.656 238 K HN 0.255 nan 8.250 nan 0.000 0.351 245 Y N 0.975 121.427 120.300 0.253 0.000 2.352 245 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 245 Y C -0.263 175.704 175.900 0.111 0.000 0.992 245 Y CA -1.056 57.131 58.100 0.144 0.000 1.100 245 Y CB 1.770 40.309 38.460 0.132 0.000 1.192 245 Y HN 0.260 nan 8.280 nan 0.000 0.458 246 V N 2.584 122.632 119.914 0.224 0.000 2.581 246 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 246 V C -0.113 176.059 176.094 0.130 0.000 1.041 246 V CA -0.474 61.911 62.300 0.142 0.000 0.907 246 V CB 1.914 33.788 31.823 0.086 0.000 0.994 246 V HN 0.877 nan 8.190 nan 0.000 0.442 247 T N 3.735 118.347 114.554 0.096 0.000 2.843 247 T HA 0.526 4.876 4.350 -0.000 0.000 0.302 247 T C -1.271 173.456 174.700 0.045 0.000 1.232 247 T CA -0.594 61.550 62.100 0.073 0.000 1.009 247 T CB 1.362 70.278 68.868 0.081 0.000 1.254 247 T HN 0.312 nan 8.240 nan 0.000 0.504 248 L N 2.409 123.654 121.223 0.037 0.000 2.456 248 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 248 L C 1.815 178.693 176.870 0.014 0.000 1.189 248 L CA 0.292 55.149 54.840 0.027 0.000 0.846 248 L CB 0.492 42.566 42.059 0.025 0.000 1.111 248 L HN 0.964 nan 8.230 nan 0.000 0.475 249 c N 1.903 120.510 118.600 0.011 0.000 2.432 249 c HA -0.086 4.484 4.570 -0.000 0.000 0.282 249 c C 1.855 175.942 174.090 -0.005 0.000 1.388 249 c CA 0.710 57.029 56.329 -0.016 0.000 1.777 249 c CB -1.131 41.406 42.510 0.044 0.000 1.882 249 c HN 0.954 nan 8.230 nan 0.000 0.520 250 N N 0.591 119.298 118.700 0.011 0.000 2.230 250 N HA -0.038 4.702 4.740 -0.000 0.000 0.202 250 N C -0.054 175.459 175.510 0.006 0.000 1.119 250 N CA -0.152 52.902 53.050 0.006 0.000 0.851 250 N CB -1.233 37.261 38.487 0.012 0.000 0.990 250 N HN 0.567 nan 8.380 nan 0.000 0.497 251 N N 0.762 119.467 118.700 0.009 0.000 2.315 251 N HA -0.128 4.612 4.740 -0.000 0.000 0.270 251 N C 0.851 176.368 175.510 0.012 0.000 1.329 251 N CA 0.359 53.418 53.050 0.014 0.000 0.860 251 N CB 0.479 38.980 38.487 0.023 0.000 1.095 251 N HN 0.412 nan 8.380 nan 0.000 0.487 252 S N 3.018 118.724 115.700 0.010 0.000 2.603 252 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 252 S C 1.030 175.637 174.600 0.011 0.000 0.967 252 S CA 0.397 58.602 58.200 0.009 0.000 0.920 252 S CB 0.184 63.388 63.200 0.007 0.000 0.773 252 S HN 0.616 nan 8.310 nan 0.000 0.529 253 K N 0.510 120.917 120.400 0.013 0.000 2.393 253 K HA 0.329 4.649 4.320 -0.000 0.000 0.193 253 K C -0.238 176.373 176.600 0.018 0.000 1.026 253 K CA -0.134 56.158 56.287 0.009 0.000 1.064 253 K CB 0.017 32.519 32.500 0.003 0.000 0.833 253 K HN 0.396 nan 8.250 nan 0.000 0.521 254 L N 4.275 125.521 121.223 0.038 0.000 2.477 254 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 254 L C -1.854 175.074 176.870 0.097 0.000 1.157 254 L CA -1.507 53.384 54.840 0.085 0.000 0.889 254 L CB -0.161 41.959 42.059 0.103 0.000 1.158 254 L HN -0.022 nan 8.230 nan 0.000 0.473 255 P HA 0.166 nan 4.420 nan 0.000 0.276 255 P C -0.675 176.698 177.300 0.122 0.000 1.252 255 P CA -0.497 62.622 63.100 0.032 0.000 0.802 255 P CB 0.997 32.642 31.700 -0.091 0.000 1.035 256 T N 1.694 116.306 114.554 0.096 0.000 2.749 256 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 256 T C 0.073 174.851 174.700 0.129 0.000 0.970 256 T CA -0.052 62.171 62.100 0.206 0.000 0.980 256 T CB -0.310 68.668 68.868 0.182 0.000 0.924 256 T HN 0.103 nan 8.240 nan 0.000 0.456 257 F N 2.481 122.563 119.950 0.221 0.000 2.563 257 F HA 0.207 4.734 4.527 -0.000 0.000 0.363 257 F C 1.220 177.021 175.800 0.001 0.000 1.123 257 F CA 0.109 58.145 58.000 0.060 0.000 1.307 257 F CB 0.491 39.598 39.000 0.178 0.000 1.115 257 F HN 0.462 nan 8.300 nan 0.000 0.592 258 E N 3.065 123.235 120.200 -0.049 0.000 2.241 258 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 258 E C -1.767 174.668 176.600 -0.276 0.000 0.882 258 E CA -0.642 55.748 56.400 -0.016 0.000 0.769 258 E CB 1.062 30.793 29.700 0.052 0.000 1.185 258 E HN 0.370 nan 8.360 nan 0.000 0.415 259 F N 2.021 122.085 119.950 0.190 0.000 2.449 259 F HA 0.357 4.884 4.527 -0.000 0.000 0.342 259 F C 0.457 176.323 175.800 0.111 0.000 1.127 259 F CA -0.528 57.542 58.000 0.116 0.000 0.975 259 F CB 2.081 41.133 39.000 0.087 0.000 1.146 259 F HN 0.224 nan 8.300 nan 0.000 0.444 260 T N -0.733 113.949 114.554 0.214 0.000 2.908 260 T HA 0.860 5.210 4.350 -0.000 0.000 0.290 260 T C -0.391 174.365 174.700 0.094 0.000 1.034 260 T CA -0.724 61.434 62.100 0.097 0.000 1.010 260 T CB 1.875 70.779 68.868 0.060 0.000 1.068 260 T HN 0.658 nan 8.240 nan 0.000 0.481 261 S N 0.450 116.172 115.700 0.036 0.000 2.685 261 S HA 0.509 4.979 4.470 -0.000 0.000 0.282 261 S C 0.878 175.488 174.600 0.018 0.000 1.159 261 S CA -0.571 57.659 58.200 0.050 0.000 0.833 261 S CB 1.735 64.990 63.200 0.091 0.000 1.151 261 S HN 0.838 nan 8.310 nan 0.000 0.485 262 E N 1.813 122.029 120.200 0.026 0.000 2.095 262 E HA -0.275 4.075 4.350 -0.000 0.000 0.212 262 E C 0.888 177.491 176.600 0.005 0.000 1.044 262 E CA 2.900 59.310 56.400 0.017 0.000 0.857 262 E CB -0.409 29.305 29.700 0.023 0.000 0.764 262 E HN 0.852 nan 8.360 nan 0.000 0.462 263 N N -1.345 117.361 118.700 0.010 0.000 2.282 263 N HA 0.285 5.025 4.740 -0.000 0.000 0.240 263 N C -0.290 175.200 175.510 -0.033 0.000 1.182 263 N CA 0.224 53.274 53.050 0.001 0.000 0.874 263 N CB 1.486 39.991 38.487 0.029 0.000 1.126 263 N HN 0.184 nan 8.380 nan 0.000 0.516 264 G N -0.134 108.609 108.800 -0.095 0.000 2.659 264 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 264 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 264 G C -1.852 172.712 174.900 -0.559 0.000 1.369 264 G CA -0.903 44.006 45.100 -0.319 0.000 0.937 264 G HN 0.186 nan 8.290 nan 0.000 0.485 265 K N 0.758 120.639 120.400 -0.866 0.000 2.601 265 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 265 K C -1.912 174.320 176.600 -0.613 0.000 0.966 265 K CA -0.780 55.159 56.287 -0.580 0.000 0.827 265 K CB 1.353 33.716 32.500 -0.228 0.000 1.178 265 K HN 0.494 nan 8.250 nan 0.000 0.437 266 Y N 1.412 121.774 120.300 0.103 0.000 2.361 266 Y HA 0.343 4.893 4.550 -0.000 0.000 0.337 266 Y C 0.160 176.265 175.900 0.342 0.000 0.965 266 Y CA -0.890 57.268 58.100 0.096 0.000 1.091 266 Y CB 2.204 40.576 38.460 -0.146 0.000 1.182 266 Y HN 0.560 nan 8.280 nan 0.000 0.450 267 T N 0.516 115.386 114.554 0.527 0.000 2.918 267 T HA 0.766 5.116 4.350 -0.000 0.000 0.286 267 T C -1.370 173.637 174.700 0.512 0.000 1.026 267 T CA -0.826 61.558 62.100 0.473 0.000 1.031 267 T CB 1.917 70.970 68.868 0.308 0.000 1.046 267 T HN 0.445 nan 8.240 nan 0.000 0.479 268 L N 1.815 123.374 121.223 0.559 0.000 2.406 268 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 268 L C -0.822 176.443 176.870 0.659 0.000 0.982 268 L CA -0.396 54.779 54.840 0.559 0.000 0.843 268 L CB 1.626 44.074 42.059 0.648 0.000 1.225 268 L HN 0.774 nan 8.230 nan 0.000 0.412 269 E N 5.106 125.632 120.200 0.543 0.000 2.280 269 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 269 E C -1.855 174.798 176.600 0.089 0.000 1.064 269 E CA -1.639 54.978 56.400 0.362 0.000 0.900 269 E CB 0.506 30.371 29.700 0.274 0.000 1.123 269 E HN 0.326 nan 8.360 nan 0.000 0.418 270 P HA -0.231 nan 4.420 nan 0.000 0.217 270 P C 0.752 177.717 177.300 -0.559 0.000 1.148 270 P CA 1.374 63.965 63.100 -0.849 0.000 0.828 270 P CB 0.117 31.583 31.700 -0.389 0.000 0.783 271 E N -1.419 118.582 120.200 -0.330 0.000 2.265 271 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 271 E C 1.248 177.623 176.600 -0.376 0.000 0.996 271 E CA 1.105 57.298 56.400 -0.345 0.000 0.832 271 E CB -0.983 28.462 29.700 -0.425 0.000 0.756 271 E HN 0.318 nan 8.360 nan 0.000 0.491 272 Y N 0.052 120.302 120.300 -0.083 0.000 2.301 272 Y HA -0.029 4.521 4.550 -0.000 0.000 0.295 272 Y C 1.759 177.704 175.900 0.076 0.000 1.119 272 Y CA 0.895 59.002 58.100 0.012 0.000 1.162 272 Y CB -0.052 38.444 38.460 0.059 0.000 1.046 272 Y HN 0.226 nan 8.280 nan 0.000 0.538 273 Y N -0.954 119.499 120.300 0.255 0.000 2.493 273 Y HA 0.500 5.050 4.550 -0.000 0.000 0.275 273 Y C -0.415 175.557 175.900 0.121 0.000 1.183 273 Y CA -0.662 57.557 58.100 0.199 0.000 1.258 273 Y CB -0.527 38.099 38.460 0.278 0.000 1.108 273 Y HN -0.161 nan 8.280 nan 0.000 0.521 274 L N 1.841 123.067 121.223 0.005 0.000 2.334 274 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 274 L C -0.344 176.486 176.870 -0.066 0.000 1.036 274 L CA -1.036 53.774 54.840 -0.049 0.000 0.807 274 L CB 1.526 43.439 42.059 -0.244 0.000 1.231 274 L HN 0.097 nan 8.230 nan 0.000 0.438 275 Q N 2.459 122.222 119.800 -0.060 0.000 2.341 275 Q HA 0.272 4.612 4.340 -0.000 0.000 0.268 275 Q C -0.879 175.074 176.000 -0.079 0.000 1.013 275 Q CA -0.597 55.192 55.803 -0.024 0.000 0.798 275 Q CB 1.092 29.851 28.738 0.035 0.000 1.253 275 Q HN 0.444 nan 8.270 nan 0.000 0.457 276 H N 4.859 123.942 119.070 0.021 0.000 2.848 276 H HA 0.149 4.705 4.556 -0.000 0.000 0.341 276 H C 0.774 176.113 175.328 0.018 0.000 1.060 276 H CA 0.553 56.610 56.048 0.015 0.000 1.444 276 H CB 0.895 30.658 29.762 0.002 0.000 1.446 276 H HN 0.591 nan 8.280 nan 0.000 0.583 277 I N -0.645 119.994 120.570 0.114 0.000 3.297 277 I HA 0.143 4.313 4.170 -0.000 0.000 0.321 277 I C 1.092 177.251 176.117 0.069 0.000 1.503 277 I CA -0.283 61.062 61.300 0.075 0.000 0.929 277 I CB 0.518 38.550 38.000 0.052 0.000 1.531 277 I HN 0.361 nan 8.210 nan 0.000 0.599 278 E N 2.926 123.181 120.200 0.092 0.000 2.209 278 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 278 E C 1.225 177.851 176.600 0.043 0.000 0.993 278 E CA 2.102 58.545 56.400 0.071 0.000 0.819 278 E CB 0.149 29.896 29.700 0.079 0.000 0.745 278 E HN 0.842 nan 8.360 nan 0.000 0.477 279 D N -0.075 120.347 120.400 0.037 0.000 2.192 279 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 279 D C 0.889 177.202 176.300 0.022 0.000 1.007 279 D CA 1.035 55.050 54.000 0.025 0.000 0.859 279 D CB -0.441 40.373 40.800 0.023 0.000 0.936 279 D HN 0.024 nan 8.370 nan 0.000 0.447 280 V N 0.208 120.137 119.914 0.025 0.000 2.275 280 V HA 0.676 4.796 4.120 -0.000 0.000 0.272 280 V C 0.435 176.543 176.094 0.024 0.000 1.028 280 V CA -0.085 62.227 62.300 0.021 0.000 0.810 280 V CB 0.321 32.156 31.823 0.019 0.000 1.043 280 V HN 0.765 nan 8.190 nan 0.000 0.453 281 G N 6.742 115.555 108.800 0.022 0.000 3.367 281 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 281 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 281 G C -3.119 171.797 174.900 0.027 0.000 1.146 281 G CA -1.215 43.899 45.100 0.024 0.000 0.913 281 G HN 0.487 nan 8.290 nan 0.000 0.554 282 P HA 0.412 nan 4.420 nan 0.000 0.267 282 P C 0.973 178.291 177.300 0.030 0.000 1.209 282 P CA 1.748 64.862 63.100 0.024 0.000 0.763 282 P CB 0.970 32.680 31.700 0.017 0.000 0.816 283 G N 2.628 111.451 108.800 0.038 0.000 2.367 283 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.295 283 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.295 283 G C -0.653 174.279 174.900 0.055 0.000 1.019 283 G CA -0.425 44.706 45.100 0.051 0.000 1.224 283 G HN 0.456 nan 8.290 nan 0.000 0.510 284 L N 0.654 121.916 121.223 0.065 0.000 2.349 284 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 284 L C 0.296 177.186 176.870 0.034 0.000 0.996 284 L CA -0.528 54.340 54.840 0.048 0.000 0.825 284 L CB 1.717 43.803 42.059 0.045 0.000 1.243 284 L HN 0.386 nan 8.230 nan 0.000 0.412 285 c N 3.474 122.073 118.600 -0.002 0.000 2.595 285 c HA 0.624 5.194 4.570 -0.000 0.000 0.338 285 c C 0.143 174.245 174.090 0.021 0.000 1.219 285 c CA -0.951 55.346 56.329 -0.054 0.000 1.811 285 c CB 2.024 44.435 42.510 -0.165 0.000 2.313 285 c HN 0.734 nan 8.230 nan 0.000 0.499 286 M N 1.986 121.604 119.600 0.031 0.000 2.238 286 M HA 0.369 4.849 4.480 -0.000 0.000 0.350 286 M C -0.814 175.567 176.300 0.134 0.000 1.138 286 M CA -0.659 54.703 55.300 0.102 0.000 1.040 286 M CB 1.118 33.782 32.600 0.105 0.000 1.639 286 M HN 0.480 nan 8.290 nan 0.000 0.451 287 L N 4.497 125.841 121.223 0.203 0.000 2.597 287 L HA -0.002 4.338 4.340 -0.000 0.000 0.271 287 L C 0.728 177.729 176.870 0.218 0.000 1.157 287 L CA 0.922 55.911 54.840 0.248 0.000 0.928 287 L CB -0.310 41.892 42.059 0.237 0.000 1.216 287 L HN 0.652 nan 8.230 nan 0.000 0.481 288 N N 5.725 124.561 118.700 0.226 0.000 2.802 288 N HA 0.197 4.937 4.740 -0.000 0.000 0.288 288 N C -0.793 174.783 175.510 0.109 0.000 1.268 288 N CA -0.176 52.963 53.050 0.149 0.000 1.035 288 N CB 0.074 38.658 38.487 0.161 0.000 1.353 288 N HN 0.490 nan 8.380 nan 0.000 0.522 289 I N 1.496 122.118 120.570 0.086 0.000 2.436 289 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 289 I C -0.818 175.296 176.117 -0.005 0.000 1.010 289 I CA -0.870 60.455 61.300 0.042 0.000 1.098 289 I CB 1.772 39.810 38.000 0.063 0.000 1.266 289 I HN -0.047 nan 8.210 nan 0.000 0.434 290 I N 3.986 124.512 120.570 -0.072 0.000 2.603 290 I HA 0.510 4.680 4.170 -0.000 0.000 0.300 290 I C 0.624 176.697 176.117 -0.074 0.000 1.017 290 I CA -0.156 61.057 61.300 -0.145 0.000 1.098 290 I CB 2.039 39.858 38.000 -0.301 0.000 1.279 290 I HN 0.575 nan 8.210 nan 0.000 0.437 291 G N 5.105 113.885 108.800 -0.033 0.000 2.339 291 G HA2 0.567 4.527 3.960 -0.000 0.000 0.287 291 G HA3 0.567 4.527 3.960 -0.000 0.000 0.287 291 G C -1.360 173.480 174.900 -0.100 0.000 1.163 291 G CA -0.099 44.980 45.100 -0.035 0.000 0.872 291 G HN 0.471 nan 8.290 nan 0.000 0.464 292 L N 2.047 123.167 121.223 -0.171 0.000 2.562 292 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 292 L C -1.816 174.795 176.870 -0.431 0.000 0.949 292 L CA -0.696 53.962 54.840 -0.303 0.000 0.879 292 L CB 2.491 44.363 42.059 -0.312 0.000 1.278 292 L HN 0.358 nan 8.230 nan 0.000 0.404 293 D N 4.765 124.881 120.400 -0.473 0.000 2.349 293 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 293 D C -0.731 175.248 176.300 -0.535 0.000 1.071 293 D CA 0.338 54.118 54.000 -0.368 0.000 0.832 293 D CB 1.060 41.748 40.800 -0.187 0.000 1.086 293 D HN 0.161 nan 8.370 nan 0.000 0.504 294 F N 1.480 121.389 119.950 -0.069 0.000 2.457 294 F HA 0.334 4.861 4.527 0.000 0.000 0.330 294 F C -0.826 174.951 175.800 -0.040 0.000 1.069 294 F CA -1.999 55.968 58.000 -0.056 0.000 1.009 294 F CB 0.060 39.011 39.000 -0.082 0.000 1.276 294 F HN 0.156 nan 8.300 nan 0.000 0.492 295 P HA -0.159 nan 4.420 nan 0.000 0.217 295 P C -0.322 177.023 177.300 0.075 0.000 1.158 295 P CA 1.418 64.573 63.100 0.091 0.000 0.887 295 P CB -0.215 31.531 31.700 0.077 0.000 0.792 296 V N -5.281 114.683 119.914 0.083 0.000 2.435 296 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 296 V C -2.654 173.487 176.094 0.078 0.000 1.030 296 V CA -3.322 59.016 62.300 0.063 0.000 0.881 296 V CB 0.897 32.747 31.823 0.045 0.000 0.983 296 V HN -0.189 nan 8.190 nan 0.000 0.445 297 P HA 0.131 nan 4.420 nan 0.000 0.256 297 P C -0.190 177.138 177.300 0.045 0.000 1.173 297 P CA 0.955 64.078 63.100 0.038 0.000 0.768 297 P CB 0.040 31.760 31.700 0.033 0.000 0.758 298 T N 4.202 118.779 114.554 0.039 0.000 2.861 298 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 298 T C -0.442 174.194 174.700 -0.106 0.000 1.003 298 T CA -0.264 61.856 62.100 0.033 0.000 0.977 298 T CB 0.552 69.435 68.868 0.024 0.000 0.996 298 T HN 0.004 nan 8.240 nan 0.000 0.448 299 F N 2.477 122.380 119.950 -0.078 0.000 2.410 299 F HA 0.492 5.019 4.527 0.000 0.000 0.349 299 F C 0.072 175.767 175.800 -0.176 0.000 1.117 299 F CA -1.027 56.904 58.000 -0.115 0.000 1.104 299 F CB 0.792 39.715 39.000 -0.129 0.000 1.122 299 F HN 0.284 nan 8.300 nan 0.000 0.483 300 I N 5.092 125.653 120.570 -0.014 0.000 2.291 300 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 300 I C -0.239 175.797 176.117 -0.135 0.000 1.050 300 I CA -0.949 60.301 61.300 -0.083 0.000 1.245 300 I CB 0.709 38.683 38.000 -0.044 0.000 1.405 300 I HN 0.390 nan 8.210 nan 0.000 0.478 301 L N 6.953 128.017 121.223 -0.266 0.000 2.375 301 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 301 L C 1.195 177.969 176.870 -0.159 0.000 1.162 301 L CA -0.303 54.313 54.840 -0.375 0.000 0.991 301 L CB -0.504 41.002 42.059 -0.921 0.000 1.315 301 L HN 0.735 nan 8.230 nan 0.000 0.431 302 G N 0.780 109.546 108.800 -0.056 0.000 2.546 302 G HA2 0.017 3.977 3.960 -0.000 0.000 0.239 302 G HA3 0.017 3.977 3.960 -0.000 0.000 0.239 302 G C 0.523 175.459 174.900 0.061 0.000 1.476 302 G CA -0.222 44.877 45.100 -0.002 0.000 1.064 302 G HN 0.471 nan 8.290 nan 0.000 0.561 303 D N 0.548 120.977 120.400 0.049 0.000 2.158 303 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 303 D C -0.064 176.294 176.300 0.097 0.000 0.995 303 D CA 1.302 55.345 54.000 0.072 0.000 0.846 303 D CB -1.092 39.748 40.800 0.067 0.000 0.941 303 D HN 0.110 nan 8.370 nan 0.000 0.456 304 P HA -0.121 nan 4.420 nan 0.000 0.216 304 P C 1.526 178.921 177.300 0.159 0.000 1.153 304 P CA 0.714 63.917 63.100 0.172 0.000 0.848 304 P CB -0.164 31.669 31.700 0.223 0.000 0.787 305 F N -0.471 119.488 119.950 0.016 0.000 2.186 305 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 305 F C 2.125 177.931 175.800 0.009 0.000 1.090 305 F CA 1.485 59.487 58.000 0.003 0.000 1.307 305 F CB -0.434 38.521 39.000 -0.075 0.000 1.019 305 F HN -0.254 nan 8.300 nan 0.000 0.489 306 M N -0.885 118.819 119.600 0.173 0.000 2.506 306 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 306 M C 2.107 178.384 176.300 -0.038 0.000 1.104 306 M CA 0.789 56.142 55.300 0.089 0.000 1.112 306 M CB -0.173 32.477 32.600 0.085 0.000 1.401 306 M HN 0.006 nan 8.290 nan 0.000 0.473 307 R N 0.538 121.005 120.500 -0.056 0.000 2.115 307 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 307 R C 2.189 178.409 176.300 -0.133 0.000 1.100 307 R CA 1.181 57.236 56.100 -0.074 0.000 0.980 307 R CB 0.134 30.443 30.300 0.014 0.000 0.875 307 R HN 0.224 nan 8.270 nan 0.000 0.445 308 K N -0.982 119.221 120.400 -0.329 0.000 2.128 308 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 308 K C -0.388 175.807 176.600 -0.675 0.000 1.050 308 K CA 0.702 56.585 56.287 -0.673 0.000 0.966 308 K CB 0.284 31.971 32.500 -1.355 0.000 0.759 308 K HN 0.008 nan 8.250 nan 0.000 0.454 309 Y N 0.264 120.335 120.300 -0.383 0.000 2.331 309 Y HA 0.204 4.754 4.550 -0.000 0.000 0.338 309 Y C -0.253 175.615 175.900 -0.053 0.000 0.992 309 Y CA -1.342 56.599 58.100 -0.264 0.000 1.121 309 Y CB 0.914 39.055 38.460 -0.532 0.000 1.184 309 Y HN -0.043 nan 8.280 nan 0.000 0.469 310 F N 4.191 124.200 119.950 0.098 0.000 2.563 310 F HA 0.334 4.861 4.527 -0.000 0.000 0.363 310 F C 0.267 176.063 175.800 -0.007 0.000 1.123 310 F CA 0.139 58.212 58.000 0.122 0.000 1.307 310 F CB 0.559 39.691 39.000 0.221 0.000 1.115 310 F HN 0.520 nan 8.300 nan 0.000 0.592 311 T N 4.077 118.146 114.554 -0.808 0.000 2.909 311 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 311 T C -1.103 172.956 174.700 -1.068 0.000 1.073 311 T CA -0.907 60.697 62.100 -0.828 0.000 0.999 311 T CB 1.357 69.918 68.868 -0.512 0.000 1.098 311 T HN 0.754 nan 8.240 nan 0.000 0.477 312 V N 2.728 121.980 119.914 -1.103 0.000 2.588 312 V HA 0.796 4.916 4.120 -0.000 0.000 0.304 312 V C -1.967 173.427 176.094 -1.167 0.000 1.042 312 V CA -1.190 60.600 62.300 -0.850 0.000 0.877 312 V CB 1.123 32.668 31.823 -0.464 0.000 0.996 312 V HN 0.889 nan 8.190 nan 0.000 0.425 313 F N 5.207 124.555 119.950 -1.003 0.000 2.382 313 F HA 0.521 5.048 4.527 -0.000 0.000 0.361 313 F C 0.054 175.282 175.800 -0.953 0.000 1.109 313 F CA -0.538 56.529 58.000 -1.554 0.000 1.031 313 F CB 1.479 38.695 39.000 -2.972 0.000 1.234 313 F HN 0.476 nan 8.300 nan 0.000 0.445 314 D N 3.046 123.344 120.400 -0.172 0.000 2.441 314 D HA 0.139 4.779 4.640 -0.000 0.000 0.231 314 D C 0.328 176.822 176.300 0.323 0.000 1.073 314 D CA -0.291 53.773 54.000 0.106 0.000 0.850 314 D CB 0.662 41.543 40.800 0.135 0.000 1.062 314 D HN 0.454 nan 8.370 nan 0.000 0.524 315 Y N 1.602 122.048 120.300 0.242 0.000 2.263 315 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 315 Y C 1.975 177.853 175.900 -0.037 0.000 1.130 315 Y CA 0.721 58.816 58.100 -0.008 0.000 1.179 315 Y CB 0.258 38.535 38.460 -0.305 0.000 0.998 315 Y HN 0.373 nan 8.280 nan 0.000 0.532 316 D N -0.188 120.337 120.400 0.210 0.000 2.144 316 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 316 D C 0.872 177.331 176.300 0.265 0.000 0.984 316 D CA 1.385 55.498 54.000 0.187 0.000 0.834 316 D CB -0.410 40.475 40.800 0.141 0.000 0.955 316 D HN 0.487 nan 8.370 nan 0.000 0.465 317 N N -0.504 118.336 118.700 0.234 0.000 2.203 317 N HA 0.017 4.757 4.740 -0.000 0.000 0.207 317 N C -0.639 175.077 175.510 0.344 0.000 1.130 317 N CA -0.132 53.058 53.050 0.233 0.000 0.861 317 N CB 0.242 38.761 38.487 0.054 0.000 1.005 317 N HN 0.159 nan 8.380 nan 0.000 0.507 318 H N -0.003 119.242 119.070 0.291 0.000 2.677 318 H HA -0.150 4.406 4.556 -0.000 0.000 0.321 318 H C -0.573 174.884 175.328 0.214 0.000 1.171 318 H CA 0.931 57.143 56.048 0.272 0.000 1.139 318 H CB -1.746 28.058 29.762 0.069 0.000 1.515 318 H HN 0.449 nan 8.280 nan 0.000 0.423 319 S N -1.663 114.273 115.700 0.394 0.000 2.596 319 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 319 S C -0.530 174.240 174.600 0.283 0.000 1.155 319 S CA -0.858 57.527 58.200 0.309 0.000 0.827 319 S CB 3.279 66.640 63.200 0.268 0.000 1.130 319 S HN 0.073 nan 8.310 nan 0.000 0.467 320 V N 1.244 121.223 119.914 0.109 0.000 2.448 320 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 320 V C 0.815 176.688 176.094 -0.367 0.000 1.025 320 V CA -0.034 62.122 62.300 -0.240 0.000 0.859 320 V CB 1.388 33.034 31.823 -0.294 0.000 0.988 320 V HN 1.207 nan 8.190 nan 0.000 0.431 321 G N 4.650 113.056 108.800 -0.657 0.000 2.389 321 G HA2 0.768 4.728 3.960 -0.000 0.000 0.317 321 G HA3 0.768 4.728 3.960 -0.000 0.000 0.317 321 G C -0.919 173.556 174.900 -0.709 0.000 1.137 321 G CA -0.433 44.086 45.100 -0.968 0.000 0.870 321 G HN 0.603 nan 8.290 nan 0.000 0.496 322 I N 0.731 120.970 120.570 -0.551 0.000 2.607 322 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 322 I C -0.096 175.928 176.117 -0.155 0.000 1.129 322 I CA -0.740 60.322 61.300 -0.398 0.000 1.042 322 I CB 2.251 39.869 38.000 -0.636 0.000 1.242 322 I HN 0.702 nan 8.210 nan 0.000 0.421 323 A N 5.722 128.563 122.820 0.035 0.000 2.606 323 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 323 A C -1.306 176.530 177.584 0.419 0.000 1.082 323 A CA -0.617 51.546 52.037 0.210 0.000 0.685 323 A CB 1.612 20.621 19.000 0.016 0.000 1.284 323 A HN 0.502 nan 8.150 nan 0.000 0.408 324 L N 1.567 123.013 121.223 0.371 0.000 2.559 324 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 324 L C 1.131 178.141 176.870 0.233 0.000 1.205 324 L CA 0.615 55.560 54.840 0.174 0.000 0.907 324 L CB -0.045 42.079 42.059 0.108 0.000 1.153 324 L HN 0.908 nan 8.230 nan 0.000 0.490 325 A N 6.156 129.082 122.820 0.176 0.000 2.401 325 A HA 0.194 4.514 4.320 -0.000 0.000 0.259 325 A C 0.519 178.263 177.584 0.266 0.000 1.103 325 A CA -0.538 51.695 52.037 0.327 0.000 0.789 325 A CB 0.155 19.325 19.000 0.283 0.000 1.035 325 A HN 0.640 nan 8.150 nan 0.000 0.491 326 K N 1.785 122.364 120.400 0.299 0.000 2.451 326 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 326 K C 0.388 177.130 176.600 0.236 0.000 1.020 326 K CA 0.089 56.480 56.287 0.173 0.000 1.008 326 K CB 0.749 33.269 32.500 0.032 0.000 0.917 326 K HN 0.596 nan 8.250 nan 0.000 0.478 327 K N 1.224 121.721 120.400 0.161 0.000 2.442 327 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 327 K C 0.271 177.008 176.600 0.229 0.000 1.042 327 K CA 0.761 57.165 56.287 0.195 0.000 0.958 327 K CB 0.077 32.657 32.500 0.134 0.000 0.766 327 K HN 0.411 nan 8.250 nan 0.000 0.474 328 N N 0.002 118.773 118.700 0.119 0.000 3.193 328 N HA 0.097 4.837 4.740 -0.000 0.000 0.234 328 N C -1.240 174.264 175.510 -0.010 0.000 1.267 328 N CA -0.139 52.952 53.050 0.068 0.000 0.875 328 N CB 0.362 38.930 38.487 0.135 0.000 1.592 328 N HN -0.038 nan 8.380 nan 0.000 0.648 329 L N 0.000 121.177 121.223 -0.077 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 329 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502