REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xe5_1_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 0.000 174.566 174.600 -0.057 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 2 S N 2.545 118.220 115.700 -0.041 0.000 2.233 2 S HA -0.041 4.429 4.470 -0.001 0.000 0.100 2 S C -0.691 173.901 174.600 -0.014 0.000 0.533 2 S CA -0.052 58.132 58.200 -0.026 0.000 1.514 2 S CB -1.012 62.170 63.200 -0.028 0.000 0.791 2 S HN 0.593 nan 8.310 nan 0.000 0.369 3 N N 2.107 120.798 118.700 -0.014 0.000 2.476 3 N HA 0.398 5.138 4.740 -0.001 0.000 0.276 3 N C -1.270 174.243 175.510 0.004 0.000 1.204 3 N CA -0.160 52.893 53.050 0.005 0.000 0.974 3 N CB 0.782 39.283 38.487 0.023 0.000 1.204 3 N HN 0.438 nan 8.380 nan 0.000 0.543 4 D N 0.580 120.989 120.400 0.016 0.000 2.422 4 D HA 0.108 4.748 4.640 -0.001 0.000 0.227 4 D C -0.834 175.488 176.300 0.037 0.000 1.190 4 D CA -0.090 53.920 54.000 0.018 0.000 0.905 4 D CB -0.468 40.336 40.800 0.007 0.000 1.034 4 D HN 0.210 nan 8.370 nan 0.000 0.507 5 N N 4.005 122.732 118.700 0.044 0.000 2.426 5 N HA 0.300 5.040 4.740 -0.001 0.000 0.275 5 N C -0.439 175.204 175.510 0.221 0.000 1.019 5 N CA -0.349 52.760 53.050 0.099 0.000 0.941 5 N CB 1.608 40.051 38.487 -0.073 0.000 1.123 5 N HN 0.391 nan 8.380 nan 0.000 0.486 6 I N 1.354 122.101 120.570 0.294 0.000 2.410 6 I HA 0.154 4.324 4.170 -0.001 0.000 0.286 6 I C 0.459 176.728 176.117 0.254 0.000 1.009 6 I CA -0.530 60.905 61.300 0.225 0.000 1.111 6 I CB 1.857 39.920 38.000 0.106 0.000 1.262 6 I HN 0.344 nan 8.210 nan 0.000 0.443 7 E N 6.357 126.651 120.200 0.157 0.000 2.383 7 E HA 0.426 4.775 4.350 -0.001 0.000 0.264 7 E C -1.250 175.322 176.600 -0.046 0.000 1.050 7 E CA -0.317 56.007 56.400 -0.128 0.000 0.896 7 E CB 0.885 30.498 29.700 -0.145 0.000 0.982 7 E HN 0.462 nan 8.360 nan 0.000 0.424 8 L N 4.298 125.444 121.223 -0.128 0.000 2.362 8 L HA 0.433 4.773 4.340 -0.001 0.000 0.275 8 L C -0.600 176.292 176.870 0.037 0.000 0.998 8 L CA -1.215 53.656 54.840 0.051 0.000 0.820 8 L CB 1.631 43.711 42.059 0.034 0.000 1.270 8 L HN 0.368 nan 8.230 nan 0.000 0.415 9 V N -1.357 118.644 119.914 0.144 0.000 2.483 9 V HA 0.492 4.612 4.120 -0.001 0.000 0.295 9 V C -0.518 175.679 176.094 0.171 0.000 1.035 9 V CA -0.638 61.743 62.300 0.134 0.000 0.896 9 V CB 1.760 33.678 31.823 0.157 0.000 0.986 9 V HN 0.747 nan 8.190 nan 0.000 0.447 10 D N 3.156 123.636 120.400 0.133 0.000 2.341 10 D HA 0.340 4.980 4.640 -0.001 0.000 0.245 10 D C -0.919 175.526 176.300 0.241 0.000 1.106 10 D CA -0.135 53.953 54.000 0.147 0.000 0.905 10 D CB 1.221 42.087 40.800 0.111 0.000 1.202 10 D HN 0.685 nan 8.370 nan 0.000 0.426 11 F N 3.637 123.593 119.950 0.010 0.000 2.443 11 F HA 0.197 4.724 4.527 -0.001 0.000 0.369 11 F C -0.280 175.503 175.800 -0.028 0.000 1.090 11 F CA -0.590 57.425 58.000 0.024 0.000 1.129 11 F CB 0.438 39.453 39.000 0.026 0.000 1.367 11 F HN 0.296 nan 8.300 nan 0.000 0.465 12 Q N 3.367 122.878 119.800 -0.482 0.000 2.494 12 Q HA -0.318 4.022 4.340 -0.001 0.000 0.266 12 Q C 0.059 175.820 176.000 -0.399 0.000 1.053 12 Q CA 1.072 56.452 55.803 -0.705 0.000 1.029 12 Q CB -1.974 26.147 28.738 -1.028 0.000 1.423 12 Q HN 0.954 nan 8.270 nan 0.000 0.516 13 N N -0.915 117.669 118.700 -0.194 0.000 2.696 13 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 13 N C 0.585 176.061 175.510 -0.057 0.000 1.090 13 N CA 1.454 54.458 53.050 -0.077 0.000 0.716 13 N CB -0.560 37.896 38.487 -0.052 0.000 1.020 13 N HN 0.403 nan 8.380 nan 0.000 0.548 14 I N -2.077 118.440 120.570 -0.089 0.000 2.899 14 I HA 0.226 4.395 4.170 -0.001 0.000 0.257 14 I C 1.071 177.212 176.117 0.039 0.000 1.115 14 I CA 0.844 62.136 61.300 -0.013 0.000 1.451 14 I CB -0.339 37.656 38.000 -0.008 0.000 1.251 14 I HN 0.141 nan 8.210 nan 0.000 0.456 15 M N 0.389 120.015 119.600 0.043 0.000 2.667 15 M HA 0.553 5.033 4.480 -0.001 0.000 0.286 15 M C -1.628 174.568 176.300 -0.174 0.000 1.270 15 M CA -1.317 53.919 55.300 -0.107 0.000 0.826 15 M CB 2.236 34.726 32.600 -0.183 0.000 1.743 15 M HN 0.083 nan 8.290 nan 0.000 0.460 16 F N 0.111 119.798 119.950 -0.437 0.000 2.603 16 F HA 0.890 5.417 4.527 -0.001 0.000 0.317 16 F C -2.104 173.359 175.800 -0.563 0.000 1.066 16 F CA -0.923 56.824 58.000 -0.421 0.000 0.941 16 F CB 1.184 40.075 39.000 -0.180 0.000 1.291 16 F HN 0.522 nan 8.300 nan 0.000 0.472 17 Y N 0.264 120.650 120.300 0.142 0.000 2.605 17 Y HA 0.864 5.413 4.550 -0.001 0.000 0.343 17 Y C 0.206 176.229 175.900 0.206 0.000 1.036 17 Y CA -1.613 56.511 58.100 0.041 0.000 1.065 17 Y CB 2.207 40.676 38.460 0.015 0.000 1.288 17 Y HN 1.021 nan 8.280 nan 0.000 0.481 18 G N 0.195 109.204 108.800 0.347 0.000 2.690 18 G HA2 0.529 4.488 3.960 -0.001 0.000 0.293 18 G HA3 0.529 4.488 3.960 -0.001 0.000 0.293 18 G C -1.924 173.132 174.900 0.260 0.000 1.399 18 G CA -0.805 44.459 45.100 0.275 0.000 0.890 18 G HN 0.367 nan 8.290 nan 0.000 0.485 19 D N -0.205 120.312 120.400 0.195 0.000 2.229 19 D HA 0.780 5.419 4.640 -0.001 0.000 0.249 19 D C 0.274 176.707 176.300 0.221 0.000 1.027 19 D CA 0.301 54.421 54.000 0.200 0.000 0.923 19 D CB 1.979 42.826 40.800 0.080 0.000 1.174 19 D HN 0.732 nan 8.370 nan 0.000 0.443 20 A N 0.834 123.849 122.820 0.325 0.000 2.601 20 A HA 0.588 4.907 4.320 -0.001 0.000 0.291 20 A C -1.368 176.416 177.584 0.334 0.000 1.075 20 A CA -0.842 51.327 52.037 0.220 0.000 0.671 20 A CB 1.522 20.528 19.000 0.011 0.000 1.277 20 A HN 0.476 nan 8.150 nan 0.000 0.417 21 E N 0.210 120.526 120.200 0.193 0.000 2.320 21 E HA 0.758 5.107 4.350 -0.001 0.000 0.264 21 E C -1.248 175.455 176.600 0.172 0.000 0.923 21 E CA -0.919 55.617 56.400 0.227 0.000 0.796 21 E CB 1.933 31.696 29.700 0.104 0.000 1.262 21 E HN 0.548 nan 8.360 nan 0.000 0.428 22 V N -0.512 119.547 119.914 0.242 0.000 2.789 22 V HA 0.725 4.845 4.120 -0.001 0.000 0.311 22 V C 0.352 176.594 176.094 0.246 0.000 1.073 22 V CA 0.013 62.362 62.300 0.080 0.000 0.921 22 V CB 1.080 32.723 31.823 -0.300 0.000 1.009 22 V HN 1.122 nan 8.190 nan 0.000 0.426 23 G N 3.759 112.705 108.800 0.244 0.000 2.795 23 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.664 23 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.664 23 G C -0.137 174.874 174.900 0.184 0.000 1.381 23 G CA 0.306 45.580 45.100 0.290 0.000 0.853 23 G HN 1.106 nan 8.290 nan 0.000 0.545 24 D N -0.297 120.199 120.400 0.160 0.000 2.327 24 D HA 0.060 4.699 4.640 -0.001 0.000 0.205 24 D C 1.171 177.523 176.300 0.086 0.000 0.989 24 D CA 0.540 54.606 54.000 0.111 0.000 0.873 24 D CB -0.088 40.772 40.800 0.101 0.000 0.955 24 D HN 0.728 nan 8.370 nan 0.000 0.515 25 N N 0.894 119.648 118.700 0.090 0.000 2.326 25 N HA -0.088 4.651 4.740 -0.001 0.000 0.239 25 N C 0.886 176.437 175.510 0.068 0.000 1.301 25 N CA -0.229 52.861 53.050 0.066 0.000 0.909 25 N CB 0.849 39.370 38.487 0.057 0.000 1.156 25 N HN 0.133 nan 8.380 nan 0.000 0.462 26 Q N -0.382 119.439 119.800 0.035 0.000 1.921 26 Q HA -0.161 4.179 4.340 -0.001 0.000 0.208 26 Q C -0.491 175.521 176.000 0.021 0.000 0.994 26 Q CA 1.574 57.387 55.803 0.017 0.000 0.857 26 Q CB -0.151 28.574 28.738 -0.021 0.000 0.925 26 Q HN 0.685 nan 8.270 nan 0.000 0.421 27 Q N 0.830 120.608 119.800 -0.037 0.000 2.436 27 Q HA -0.154 4.186 4.340 -0.001 0.000 0.362 27 Q C -2.394 173.371 176.000 -0.391 0.000 1.423 27 Q CA -0.040 55.682 55.803 -0.135 0.000 1.014 27 Q CB -0.833 27.998 28.738 0.155 0.000 1.177 27 Q HN 0.374 nan 8.270 nan 0.000 0.324 28 P HA 0.454 nan 4.420 nan 0.000 0.276 28 P C -0.532 176.164 177.300 -1.007 0.000 1.244 28 P CA 0.007 62.812 63.100 -0.492 0.000 0.801 28 P CB 0.628 32.122 31.700 -0.344 0.000 1.006 29 F N -1.891 117.941 119.950 -0.197 0.000 2.654 29 F HA 0.331 4.858 4.527 -0.000 0.000 0.308 29 F C 0.135 175.678 175.800 -0.428 0.000 1.108 29 F CA -0.529 57.224 58.000 -0.412 0.000 0.957 29 F CB 1.737 40.360 39.000 -0.628 0.000 1.309 29 F HN -0.005 nan 8.300 nan 0.000 0.446 30 T N 2.477 116.832 114.554 -0.332 0.000 2.767 30 T HA 0.622 4.971 4.350 -0.001 0.000 0.284 30 T C -1.046 173.402 174.700 -0.421 0.000 0.973 30 T CA -0.275 61.674 62.100 -0.252 0.000 0.996 30 T CB 0.244 68.964 68.868 -0.247 0.000 0.927 30 T HN 0.234 nan 8.240 nan 0.000 0.456 31 F N 1.538 121.467 119.950 -0.035 0.000 2.538 31 F HA 0.559 5.086 4.527 -0.001 0.000 0.325 31 F C 0.490 176.230 175.800 -0.099 0.000 1.066 31 F CA -1.369 56.561 58.000 -0.116 0.000 0.946 31 F CB 1.142 40.054 39.000 -0.147 0.000 1.199 31 F HN 0.341 nan 8.300 nan 0.000 0.473 32 I N 3.857 124.364 120.570 -0.105 0.000 2.436 32 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 32 I C -0.583 175.423 176.117 -0.184 0.000 1.083 32 I CA -0.066 61.064 61.300 -0.285 0.000 1.372 32 I CB 0.236 37.882 38.000 -0.590 0.000 1.408 32 I HN 0.274 nan 8.210 nan 0.000 0.516 33 L N 6.757 127.883 121.223 -0.163 0.000 2.283 33 L HA 0.266 4.606 4.340 -0.001 0.000 0.287 33 L C -0.304 176.517 176.870 -0.082 0.000 1.073 33 L CA 0.001 54.832 54.840 -0.015 0.000 0.822 33 L CB 0.315 42.556 42.059 0.303 0.000 1.186 33 L HN 0.539 nan 8.230 nan 0.000 0.436 34 D N 1.353 121.712 120.400 -0.068 0.000 2.473 34 D HA 0.134 4.774 4.640 -0.001 0.000 0.253 34 D C 1.001 177.325 176.300 0.040 0.000 1.233 34 D CA -0.436 53.527 54.000 -0.060 0.000 0.908 34 D CB 1.475 42.240 40.800 -0.058 0.000 1.170 34 D HN 0.527 nan 8.370 nan 0.000 0.558 35 T N -0.149 114.427 114.554 0.038 0.000 3.085 35 T HA 0.097 4.447 4.350 -0.001 0.000 0.263 35 T C 1.632 176.558 174.700 0.377 0.000 1.127 35 T CA 0.505 62.705 62.100 0.166 0.000 1.103 35 T CB 0.151 68.956 68.868 -0.106 0.000 0.921 35 T HN 0.316 nan 8.240 nan 0.000 0.510 36 G N 0.988 109.969 108.800 0.301 0.000 3.042 36 G HA2 0.392 4.352 3.960 -0.001 0.000 0.212 36 G HA3 0.392 4.352 3.960 -0.001 0.000 0.212 36 G C 0.426 175.586 174.900 0.433 0.000 1.166 36 G CA 0.162 45.524 45.100 0.437 0.000 0.767 36 G HN 0.765 nan 8.290 nan 0.000 0.546 37 S N -2.206 113.687 115.700 0.321 0.000 2.697 37 S HA 0.732 5.202 4.470 -0.001 0.000 0.289 37 S C -0.194 174.542 174.600 0.227 0.000 1.149 37 S CA -0.088 58.288 58.200 0.293 0.000 0.850 37 S CB 1.953 65.421 63.200 0.447 0.000 1.151 37 S HN 0.673 nan 8.310 nan 0.000 0.491 38 A N 0.619 123.557 122.820 0.196 0.000 2.592 38 A HA 0.570 4.889 4.320 -0.001 0.000 0.290 38 A C -0.416 177.280 177.584 0.187 0.000 0.998 38 A CA -0.488 51.654 52.037 0.175 0.000 0.983 38 A CB -0.740 18.345 19.000 0.141 0.000 1.240 38 A HN 0.694 nan 8.150 nan 0.000 0.535 39 N N -0.696 118.140 118.700 0.227 0.000 2.265 39 N HA 0.645 5.385 4.740 -0.001 0.000 0.300 39 N C -1.225 174.448 175.510 0.271 0.000 1.148 39 N CA -0.486 52.719 53.050 0.258 0.000 0.772 39 N CB 2.205 40.857 38.487 0.275 0.000 1.434 39 N HN 0.193 nan 8.380 nan 0.000 0.481 40 L N 2.630 124.023 121.223 0.282 0.000 2.307 40 L HA 0.700 5.039 4.340 -0.001 0.000 0.284 40 L C -1.400 175.685 176.870 0.359 0.000 1.023 40 L CA -0.580 54.381 54.840 0.202 0.000 0.810 40 L CB 0.351 42.515 42.059 0.174 0.000 1.231 40 L HN 0.648 nan 8.230 nan 0.000 0.423 41 W N 5.078 126.488 121.300 0.182 0.000 3.107 41 W HA 0.745 5.405 4.660 -0.001 0.000 0.331 41 W C -2.325 174.261 176.519 0.111 0.000 1.204 41 W CA -1.125 56.315 57.345 0.159 0.000 1.184 41 W CB 1.066 30.592 29.460 0.109 0.000 1.421 41 W HN 0.583 nan 8.180 nan 0.000 0.544 42 V N 3.708 123.841 119.914 0.364 0.000 2.841 42 V HA 0.548 4.668 4.120 -0.001 0.000 0.310 42 V C -2.271 173.970 176.094 0.245 0.000 1.090 42 V CA -2.408 59.883 62.300 -0.014 0.000 0.930 42 V CB 3.105 34.564 31.823 -0.606 0.000 1.014 42 V HN 0.356 nan 8.190 nan 0.000 0.425 43 P HA 0.184 nan 4.420 nan 0.000 0.282 43 P C -0.254 177.191 177.300 0.242 0.000 1.274 43 P CA 0.297 63.570 63.100 0.288 0.000 0.770 43 P CB 1.191 33.098 31.700 0.345 0.000 0.867 44 S N 2.312 118.132 115.700 0.200 0.000 2.573 44 S HA 0.004 4.474 4.470 -0.001 0.000 0.277 44 S C 1.552 176.254 174.600 0.169 0.000 1.346 44 S CA -0.523 57.803 58.200 0.210 0.000 1.034 44 S CB 0.354 63.649 63.200 0.158 0.000 0.879 44 S HN 0.336 nan 8.310 nan 0.000 0.528 45 V N 4.228 124.220 119.914 0.131 0.000 2.759 45 V HA -0.018 4.102 4.120 -0.001 0.000 0.256 45 V C 1.727 177.862 176.094 0.068 0.000 1.080 45 V CA 1.552 63.900 62.300 0.080 0.000 1.101 45 V CB -0.417 31.423 31.823 0.027 0.000 0.698 45 V HN 0.702 nan 8.190 nan 0.000 0.477 46 K N -0.196 120.257 120.400 0.089 0.000 2.525 46 K HA 0.104 4.424 4.320 -0.001 0.000 0.192 46 K C 0.526 177.183 176.600 0.094 0.000 1.029 46 K CA 0.206 56.548 56.287 0.092 0.000 1.029 46 K CB -1.251 31.328 32.500 0.132 0.000 0.814 46 K HN 0.557 nan 8.250 nan 0.000 0.503 47 c N 2.201 120.857 118.600 0.093 0.000 2.415 47 c HA 0.257 4.827 4.570 -0.001 0.000 0.369 47 c C 1.604 175.731 174.090 0.061 0.000 1.279 47 c CA -0.194 56.182 56.329 0.078 0.000 1.886 47 c CB -0.318 42.247 42.510 0.091 0.000 2.468 47 c HN 0.603 nan 8.230 nan 0.000 0.553 48 T N 1.334 115.916 114.554 0.047 0.000 3.040 48 T HA 0.157 4.506 4.350 -0.001 0.000 0.266 48 T C 0.560 175.278 174.700 0.031 0.000 1.005 48 T CA -0.075 62.046 62.100 0.034 0.000 0.906 48 T CB -0.398 68.485 68.868 0.025 0.000 1.082 48 T HN 0.681 nan 8.240 nan 0.000 0.531 49 T N 2.226 116.804 114.554 0.040 0.000 2.855 49 T HA 0.426 4.775 4.350 -0.001 0.000 0.322 49 T C 1.804 176.529 174.700 0.042 0.000 1.088 49 T CA 0.149 62.274 62.100 0.042 0.000 1.104 49 T CB 0.656 69.555 68.868 0.051 0.000 0.996 49 T HN 0.336 nan 8.240 nan 0.000 0.549 50 A N 1.758 124.599 122.820 0.035 0.000 2.019 50 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 50 A C 2.439 180.034 177.584 0.017 0.000 1.164 50 A CA 1.648 53.696 52.037 0.019 0.000 0.644 50 A CB -1.200 17.808 19.000 0.013 0.000 0.805 50 A HN 0.935 nan 8.150 nan 0.000 0.449 51 G N -0.962 107.876 108.800 0.064 0.000 2.402 51 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 51 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 51 G C 1.534 176.461 174.900 0.046 0.000 1.162 51 G CA 1.246 46.392 45.100 0.077 0.000 0.777 51 G HN 0.506 nan 8.290 nan 0.000 0.539 52 c N 0.007 118.684 118.600 0.128 0.000 2.419 52 c HA 0.106 4.676 4.570 -0.001 0.000 0.281 52 c C 2.757 176.858 174.090 0.018 0.000 1.336 52 c CA 0.215 56.611 56.329 0.112 0.000 1.770 52 c CB -0.996 41.591 42.510 0.128 0.000 1.929 52 c HN 0.415 nan 8.230 nan 0.000 0.509 53 L N 1.077 122.297 121.223 -0.006 0.000 2.265 53 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 53 L C 2.558 179.379 176.870 -0.081 0.000 1.117 53 L CA 1.912 56.731 54.840 -0.035 0.000 0.782 53 L CB -0.222 41.820 42.059 -0.029 0.000 0.914 53 L HN 0.549 nan 8.230 nan 0.000 0.441 54 T N -4.538 109.947 114.554 -0.114 0.000 3.105 54 T HA 0.161 4.510 4.350 -0.001 0.000 0.253 54 T C 0.588 175.156 174.700 -0.220 0.000 1.047 54 T CA -0.430 61.570 62.100 -0.167 0.000 0.944 54 T CB 0.123 68.881 68.868 -0.183 0.000 1.016 54 T HN -0.133 nan 8.240 nan 0.000 0.544 55 K N 1.145 121.435 120.400 -0.185 0.000 2.295 55 K HA 0.427 4.747 4.320 -0.001 0.000 0.239 55 K C -1.017 175.500 176.600 -0.137 0.000 0.991 55 K CA -0.794 55.395 56.287 -0.163 0.000 0.845 55 K CB 0.971 33.414 32.500 -0.095 0.000 1.197 55 K HN 0.293 nan 8.250 nan 0.000 0.441 56 H N 0.627 119.683 119.070 -0.023 0.000 2.767 56 H HA 0.246 4.802 4.556 -0.001 0.000 0.316 56 H C -0.155 175.334 175.328 0.268 0.000 1.059 56 H CA 0.187 56.245 56.048 0.017 0.000 1.461 56 H CB 0.183 29.850 29.762 -0.158 0.000 1.475 56 H HN 0.132 nan 8.280 nan 0.000 0.531 57 L N 2.723 124.139 121.223 0.322 0.000 2.322 57 L HA 0.297 4.637 4.340 -0.001 0.000 0.269 57 L C -0.667 176.511 176.870 0.512 0.000 1.012 57 L CA -1.206 53.863 54.840 0.382 0.000 0.815 57 L CB 1.086 43.258 42.059 0.188 0.000 1.295 57 L HN 0.565 nan 8.230 nan 0.000 0.438 58 Y N 1.346 121.857 120.300 0.351 0.000 2.434 58 Y HA 0.248 4.798 4.550 -0.001 0.000 0.341 58 Y C -0.353 175.661 175.900 0.190 0.000 0.965 58 Y CA -0.921 57.391 58.100 0.354 0.000 1.205 58 Y CB 0.652 39.251 38.460 0.231 0.000 1.121 58 Y HN 0.438 nan 8.280 nan 0.000 0.507 59 D N 4.089 124.315 120.400 -0.289 0.000 2.422 59 D HA 0.028 4.667 4.640 -0.001 0.000 0.227 59 D C 1.008 176.879 176.300 -0.716 0.000 1.190 59 D CA 0.369 54.134 54.000 -0.392 0.000 0.905 59 D CB 0.966 41.674 40.800 -0.154 0.000 1.034 59 D HN 0.779 nan 8.370 nan 0.000 0.507 60 S N 1.296 116.435 115.700 -0.936 0.000 2.442 60 S HA -0.157 4.313 4.470 -0.001 0.000 0.236 60 S C 1.319 175.603 174.600 -0.527 0.000 1.007 60 S CA 0.524 58.156 58.200 -0.946 0.000 0.965 60 S CB -0.131 62.305 63.200 -1.273 0.000 0.773 60 S HN 0.327 nan 8.310 nan 0.000 0.504 61 S N 0.348 115.851 115.700 -0.328 0.000 2.577 61 S HA 0.450 4.920 4.470 -0.001 0.000 0.239 61 S C 0.231 174.787 174.600 -0.074 0.000 1.236 61 S CA -0.829 57.291 58.200 -0.135 0.000 1.233 61 S CB -0.038 63.109 63.200 -0.089 0.000 0.908 61 S HN 0.251 nan 8.310 nan 0.000 0.493 62 K N 1.512 121.874 120.400 -0.065 0.000 2.734 62 K HA 0.209 4.529 4.320 -0.001 0.000 0.200 62 K C -0.415 176.210 176.600 0.041 0.000 1.120 62 K CA 0.044 56.326 56.287 -0.009 0.000 1.067 62 K CB 1.015 33.504 32.500 -0.019 0.000 0.771 62 K HN 0.523 nan 8.250 nan 0.000 0.481 63 S N -0.384 115.360 115.700 0.073 0.000 2.649 63 S HA 0.357 4.827 4.470 -0.001 0.000 0.274 63 S C 0.361 175.064 174.600 0.172 0.000 1.176 63 S CA -0.693 57.590 58.200 0.139 0.000 0.988 63 S CB 1.560 64.887 63.200 0.211 0.000 1.071 63 S HN 0.196 nan 8.310 nan 0.000 0.478 64 R N 1.801 122.386 120.500 0.142 0.000 2.193 64 R HA -0.008 4.331 4.340 -0.001 0.000 0.229 64 R C 1.624 178.019 176.300 0.158 0.000 1.110 64 R CA 1.851 58.031 56.100 0.133 0.000 0.988 64 R CB -0.458 29.899 30.300 0.096 0.000 0.871 64 R HN 0.843 nan 8.270 nan 0.000 0.458 65 T N -2.618 112.049 114.554 0.188 0.000 3.107 65 T HA -0.008 4.342 4.350 -0.001 0.000 0.249 65 T C 0.286 175.126 174.700 0.234 0.000 1.096 65 T CA -0.310 61.898 62.100 0.179 0.000 1.012 65 T CB -0.228 68.738 68.868 0.163 0.000 0.977 65 T HN 0.132 nan 8.240 nan 0.000 0.527 66 Y N 3.555 123.964 120.300 0.182 0.000 2.620 66 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 66 Y C -0.157 175.833 175.900 0.151 0.000 1.186 66 Y CA -0.719 57.512 58.100 0.218 0.000 1.467 66 Y CB 0.207 38.809 38.460 0.237 0.000 1.262 66 Y HN 0.228 nan 8.280 nan 0.000 0.550 67 E N 6.901 126.756 120.200 -0.576 0.000 2.279 67 E HA 0.175 4.525 4.350 -0.001 0.000 0.252 67 E C -1.049 175.117 176.600 -0.724 0.000 0.894 67 E CA -1.041 55.048 56.400 -0.519 0.000 0.785 67 E CB 1.065 30.645 29.700 -0.201 0.000 1.237 67 E HN 0.608 nan 8.360 nan 0.000 0.418 68 K N 2.351 122.295 120.400 -0.759 0.000 2.380 68 K HA 0.043 4.362 4.320 -0.001 0.000 0.267 68 K C -0.341 176.176 176.600 -0.137 0.000 0.990 68 K CA 0.071 56.138 56.287 -0.368 0.000 0.946 68 K CB 1.247 33.731 32.500 -0.026 0.000 0.937 68 K HN 0.384 nan 8.250 nan 0.000 0.491 69 D N 0.840 121.241 120.400 0.002 0.000 3.050 69 D HA 0.082 4.722 4.640 -0.001 0.000 0.281 69 D C 1.100 177.449 176.300 0.083 0.000 1.246 69 D CA 1.263 55.282 54.000 0.032 0.000 1.073 69 D CB 0.250 41.079 40.800 0.047 0.000 1.382 69 D HN 0.846 nan 8.370 nan 0.000 0.433 70 G N 0.573 109.481 108.800 0.180 0.000 2.199 70 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 70 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 70 G C 0.439 175.404 174.900 0.107 0.000 0.982 70 G CA 0.760 45.897 45.100 0.063 0.000 0.632 70 G HN 0.465 nan 8.290 nan 0.000 0.529 71 T N 2.264 116.934 114.554 0.194 0.000 2.928 71 T HA 0.392 4.741 4.350 -0.001 0.000 0.305 71 T C 0.672 175.461 174.700 0.149 0.000 1.035 71 T CA 0.274 62.481 62.100 0.177 0.000 1.145 71 T CB 1.130 70.156 68.868 0.263 0.000 0.963 71 T HN 0.401 nan 8.240 nan 0.000 0.545 72 K N 1.942 122.384 120.400 0.070 0.000 2.326 72 K HA 0.428 4.748 4.320 -0.001 0.000 0.275 72 K C -0.448 176.097 176.600 -0.091 0.000 1.018 72 K CA -0.425 55.868 56.287 0.010 0.000 0.962 72 K CB 0.581 33.083 32.500 0.002 0.000 0.953 72 K HN 0.387 nan 8.250 nan 0.000 0.475 73 V N 0.433 120.227 119.914 -0.201 0.000 2.808 73 V HA 0.281 4.401 4.120 -0.001 0.000 0.308 73 V C -0.722 175.235 176.094 -0.229 0.000 1.099 73 V CA -1.049 61.081 62.300 -0.283 0.000 0.920 73 V CB 1.760 33.216 31.823 -0.612 0.000 1.014 73 V HN 0.772 nan 8.190 nan 0.000 0.425 74 E N 3.155 123.248 120.200 -0.179 0.000 2.092 74 E HA 0.509 4.858 4.350 -0.001 0.000 0.271 74 E C -1.003 175.477 176.600 -0.200 0.000 0.919 74 E CA -0.922 55.374 56.400 -0.174 0.000 0.760 74 E CB 1.442 31.067 29.700 -0.125 0.000 1.106 74 E HN 0.702 nan 8.360 nan 0.000 0.408 75 M N 4.798 124.246 119.600 -0.254 0.000 2.108 75 M HA 0.250 4.730 4.480 -0.001 0.000 0.347 75 M C -1.238 174.823 176.300 -0.398 0.000 1.326 75 M CA -0.358 54.750 55.300 -0.319 0.000 1.126 75 M CB 0.330 32.744 32.600 -0.311 0.000 1.606 75 M HN 0.256 nan 8.290 nan 0.000 0.462 76 N N 4.599 123.050 118.700 -0.415 0.000 2.430 76 N HA 0.433 5.173 4.740 -0.001 0.000 0.292 76 N C -1.619 173.621 175.510 -0.450 0.000 1.051 76 N CA -0.106 52.748 53.050 -0.327 0.000 0.917 76 N CB 1.117 39.503 38.487 -0.169 0.000 1.164 76 N HN 0.511 nan 8.380 nan 0.000 0.484 77 Y N -0.644 119.670 120.300 0.024 0.000 2.605 77 Y HA 0.257 4.806 4.550 -0.000 0.000 0.343 77 Y C 1.510 177.395 175.900 -0.025 0.000 1.036 77 Y CA -0.987 57.149 58.100 0.059 0.000 1.065 77 Y CB 0.775 39.320 38.460 0.142 0.000 1.288 77 Y HN 0.101 nan 8.280 nan 0.000 0.481 78 V N -0.037 119.986 119.914 0.181 0.000 2.324 78 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 78 V C 1.507 177.599 176.094 -0.003 0.000 1.060 78 V CA 2.662 64.992 62.300 0.051 0.000 1.042 78 V CB -0.496 31.359 31.823 0.053 0.000 0.650 78 V HN 0.838 nan 8.190 nan 0.000 0.450 79 S N -1.234 114.457 115.700 -0.015 0.000 2.548 79 S HA 0.466 4.936 4.470 -0.001 0.000 0.215 79 S C 0.534 174.860 174.600 -0.458 0.000 0.976 79 S CA 0.694 58.815 58.200 -0.132 0.000 0.908 79 S CB 0.430 63.621 63.200 -0.016 0.000 0.781 79 S HN 0.838 nan 8.310 nan 0.000 0.519 80 G N -0.385 108.095 108.800 -0.534 0.000 2.321 80 G HA2 0.385 4.345 3.960 -0.001 0.000 0.298 80 G HA3 0.385 4.345 3.960 -0.001 0.000 0.298 80 G C -1.427 173.282 174.900 -0.319 0.000 1.385 80 G CA -0.712 43.975 45.100 -0.689 0.000 0.856 80 G HN 0.002 nan 8.290 nan 0.000 0.584 81 T N -0.577 113.885 114.554 -0.154 0.000 2.893 81 T HA 0.733 5.083 4.350 -0.001 0.000 0.291 81 T C -1.025 173.691 174.700 0.026 0.000 1.028 81 T CA -0.539 61.548 62.100 -0.021 0.000 0.995 81 T CB 2.089 70.908 68.868 -0.082 0.000 1.051 81 T HN 0.844 nan 8.240 nan 0.000 0.470 82 V N 1.731 121.602 119.914 -0.071 0.000 2.709 82 V HA 0.709 4.828 4.120 -0.001 0.000 0.308 82 V C -0.568 175.331 176.094 -0.326 0.000 1.062 82 V CA -0.379 61.746 62.300 -0.292 0.000 0.901 82 V CB 2.446 33.862 31.823 -0.678 0.000 1.003 82 V HN 0.937 nan 8.190 nan 0.000 0.425 83 S N 2.194 117.720 115.700 -0.290 0.000 2.600 83 S HA 1.001 5.470 4.470 -0.001 0.000 0.300 83 S C 0.155 174.619 174.600 -0.227 0.000 1.087 83 S CA 0.283 58.346 58.200 -0.228 0.000 0.965 83 S CB 1.887 65.004 63.200 -0.138 0.000 1.089 83 S HN 1.328 nan 8.310 nan 0.000 0.496 84 G N 0.952 109.641 108.800 -0.185 0.000 2.485 84 G HA2 0.499 4.458 3.960 -0.001 0.000 0.182 84 G HA3 0.499 4.458 3.960 -0.001 0.000 0.182 84 G C -2.014 172.852 174.900 -0.058 0.000 1.172 84 G CA -0.272 44.738 45.100 -0.150 0.000 0.996 84 G HN 1.002 nan 8.290 nan 0.000 0.496 85 F N -1.666 118.185 119.950 -0.165 0.000 2.654 85 F HA 0.821 5.348 4.527 -0.001 0.000 0.308 85 F C -1.375 174.322 175.800 -0.172 0.000 1.108 85 F CA -1.938 55.959 58.000 -0.172 0.000 0.957 85 F CB 0.831 39.800 39.000 -0.052 0.000 1.309 85 F HN 0.392 nan 8.300 nan 0.000 0.446 86 F N 1.695 121.707 119.950 0.104 0.000 2.459 86 F HA 0.604 5.131 4.527 -0.001 0.000 0.346 86 F C 0.733 176.512 175.800 -0.034 0.000 1.128 86 F CA 0.394 58.358 58.000 -0.061 0.000 1.268 86 F CB 1.164 40.132 39.000 -0.053 0.000 1.161 86 F HN 0.664 nan 8.300 nan 0.000 0.583 87 S N 1.229 116.875 115.700 -0.091 0.000 2.705 87 S HA 0.654 5.124 4.470 -0.001 0.000 0.280 87 S C -1.333 173.019 174.600 -0.413 0.000 1.174 87 S CA -1.065 57.016 58.200 -0.198 0.000 0.823 87 S CB 2.654 65.779 63.200 -0.125 0.000 1.162 87 S HN 0.532 nan 8.310 nan 0.000 0.487 88 K N 0.670 120.958 120.400 -0.186 0.000 2.523 88 K HA 0.682 5.002 4.320 -0.001 0.000 0.257 88 K C -2.186 174.590 176.600 0.293 0.000 0.932 88 K CA -0.398 55.904 56.287 0.025 0.000 0.812 88 K CB 1.827 34.301 32.500 -0.044 0.000 1.326 88 K HN 0.614 nan 8.250 nan 0.000 0.433 89 D N 1.739 122.398 120.400 0.431 0.000 2.804 89 D HA 0.140 4.779 4.640 -0.001 0.000 0.309 89 D C -1.855 174.611 176.300 0.277 0.000 1.311 89 D CA -0.589 53.660 54.000 0.415 0.000 0.765 89 D CB 0.998 42.164 40.800 0.610 0.000 1.293 89 D HN 0.403 nan 8.370 nan 0.000 0.434 90 L N 1.586 122.934 121.223 0.208 0.000 2.369 90 L HA 0.391 4.730 4.340 -0.001 0.000 0.279 90 L C -0.696 176.217 176.870 0.072 0.000 1.108 90 L CA -0.051 54.867 54.840 0.131 0.000 0.852 90 L CB 0.573 42.701 42.059 0.115 0.000 1.169 90 L HN 0.180 nan 8.230 nan 0.000 0.452 91 V N 4.649 124.583 119.914 0.034 0.000 2.350 91 V HA 0.345 4.465 4.120 -0.001 0.000 0.276 91 V C 0.335 176.395 176.094 -0.056 0.000 1.028 91 V CA -0.446 61.823 62.300 -0.052 0.000 0.860 91 V CB 1.222 32.980 31.823 -0.109 0.000 0.990 91 V HN 0.784 nan 8.190 nan 0.000 0.453 92 T N 5.210 119.745 114.554 -0.031 0.000 2.756 92 T HA 0.482 4.831 4.350 -0.001 0.000 0.290 92 T C -0.226 174.451 174.700 -0.039 0.000 0.985 92 T CA -0.298 61.788 62.100 -0.023 0.000 0.955 92 T CB 1.001 69.877 68.868 0.014 0.000 0.930 92 T HN 0.519 nan 8.240 nan 0.000 0.451 93 V N 1.911 121.786 119.914 -0.065 0.000 2.349 93 V HA 0.844 4.963 4.120 -0.001 0.000 0.284 93 V C 1.000 177.074 176.094 -0.034 0.000 1.014 93 V CA -0.171 62.085 62.300 -0.073 0.000 0.826 93 V CB 0.100 31.836 31.823 -0.145 0.000 1.009 93 V HN 1.063 nan 8.190 nan 0.000 0.431 94 G N 5.769 114.570 108.800 0.002 0.000 2.950 94 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.299 94 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.299 94 G C 0.428 175.341 174.900 0.022 0.000 1.310 94 G CA 0.951 46.067 45.100 0.026 0.000 0.994 94 G HN 1.579 nan 8.290 nan 0.000 0.575 95 N N 0.483 119.190 118.700 0.012 0.000 2.184 95 N HA 0.433 5.173 4.740 -0.001 0.000 0.234 95 N C 0.311 175.821 175.510 -0.000 0.000 1.282 95 N CA 0.100 53.156 53.050 0.010 0.000 0.877 95 N CB 0.111 38.607 38.487 0.014 0.000 1.184 95 N HN 0.696 nan 8.380 nan 0.000 0.510 96 L N -0.569 120.647 121.223 -0.012 0.000 2.331 96 L HA 0.735 5.074 4.340 -0.001 0.000 0.268 96 L C -0.166 176.687 176.870 -0.030 0.000 1.015 96 L CA -0.881 53.946 54.840 -0.022 0.000 0.807 96 L CB 1.781 43.819 42.059 -0.035 0.000 1.293 96 L HN -0.048 nan 8.230 nan 0.000 0.451 97 S N 0.947 116.630 115.700 -0.029 0.000 2.550 97 S HA 0.842 5.312 4.470 -0.001 0.000 0.270 97 S C -1.456 173.130 174.600 -0.024 0.000 1.145 97 S CA -0.614 57.573 58.200 -0.022 0.000 0.852 97 S CB 2.348 65.551 63.200 0.004 0.000 1.119 97 S HN 0.547 nan 8.310 nan 0.000 0.465 98 L N -0.470 120.745 121.223 -0.013 0.000 2.643 98 L HA 0.647 4.987 4.340 -0.001 0.000 0.256 98 L C -3.302 173.615 176.870 0.079 0.000 0.931 98 L CA -2.182 52.668 54.840 0.017 0.000 0.895 98 L CB 1.673 43.722 42.059 -0.016 0.000 1.430 98 L HN 0.310 nan 8.230 nan 0.000 0.419 99 P HA 0.127 nan 4.420 nan 0.000 0.260 99 P C -1.723 175.719 177.300 0.237 0.000 1.185 99 P CA 0.778 63.965 63.100 0.145 0.000 0.763 99 P CB -0.117 31.641 31.700 0.097 0.000 0.776 100 Y N 2.598 122.951 120.300 0.088 0.000 2.457 100 Y HA 0.337 4.887 4.550 -0.000 0.000 0.343 100 Y C 0.084 176.100 175.900 0.194 0.000 0.994 100 Y CA -1.384 56.773 58.100 0.095 0.000 1.031 100 Y CB 1.928 40.424 38.460 0.060 0.000 1.246 100 Y HN 0.125 nan 8.280 nan 0.000 0.449 101 K N 5.949 126.155 120.400 -0.322 0.000 2.322 101 K HA 0.420 4.740 4.320 -0.001 0.000 0.283 101 K C -1.401 175.112 176.600 -0.145 0.000 1.042 101 K CA 0.062 56.188 56.287 -0.268 0.000 0.958 101 K CB 0.303 32.553 32.500 -0.416 0.000 0.984 101 K HN 0.588 nan 8.250 nan 0.000 0.473 102 F N 1.799 121.751 119.950 0.002 0.000 2.745 102 F HA 0.515 5.042 4.527 -0.000 0.000 0.316 102 F C -1.387 174.533 175.800 0.200 0.000 1.155 102 F CA -1.328 56.736 58.000 0.108 0.000 0.937 102 F CB 0.737 39.773 39.000 0.058 0.000 1.361 102 F HN 0.192 nan 8.300 nan 0.000 0.472 103 I N 1.635 122.388 120.570 0.304 0.000 2.336 103 I HA 0.302 4.472 4.170 -0.001 0.000 0.292 103 I C -0.494 175.670 176.117 0.078 0.000 0.991 103 I CA -0.497 60.803 61.300 -0.001 0.000 1.227 103 I CB 1.603 39.568 38.000 -0.058 0.000 1.366 103 I HN 0.651 nan 8.210 nan 0.000 0.466 104 E N 5.399 125.415 120.200 -0.306 0.000 2.152 104 E HA 0.340 4.689 4.350 -0.001 0.000 0.285 104 E C -1.151 175.193 176.600 -0.426 0.000 1.043 104 E CA -0.472 55.743 56.400 -0.308 0.000 0.839 104 E CB 1.339 30.663 29.700 -0.626 0.000 1.069 104 E HN 0.331 nan 8.360 nan 0.000 0.399 105 V N 6.664 126.502 119.914 -0.126 0.000 2.439 105 V HA 0.174 4.293 4.120 -0.001 0.000 0.282 105 V C 0.832 176.882 176.094 -0.074 0.000 1.039 105 V CA -0.125 62.074 62.300 -0.169 0.000 0.913 105 V CB 1.277 32.956 31.823 -0.240 0.000 0.983 105 V HN 0.681 nan 8.190 nan 0.000 0.460 106 I N -0.265 120.268 120.570 -0.063 0.000 4.240 106 I HA 0.539 4.709 4.170 -0.001 0.000 0.331 106 I C 0.037 176.147 176.117 -0.012 0.000 1.381 106 I CA 0.130 61.442 61.300 0.019 0.000 1.136 106 I CB 0.897 38.963 38.000 0.110 0.000 1.137 106 I HN 0.474 nan 8.210 nan 0.000 0.411 107 D N 1.473 121.827 120.400 -0.076 0.000 2.686 107 D HA 0.307 4.946 4.640 -0.001 0.000 0.249 107 D C 0.503 176.719 176.300 -0.139 0.000 1.260 107 D CA -0.038 53.916 54.000 -0.076 0.000 0.910 107 D CB 1.983 42.745 40.800 -0.063 0.000 1.323 107 D HN 0.209 nan 8.370 nan 0.000 0.561 108 T N 0.144 114.637 114.554 -0.101 0.000 3.040 108 T HA 0.109 4.459 4.350 -0.001 0.000 0.266 108 T C 1.152 175.839 174.700 -0.022 0.000 1.005 108 T CA -0.251 61.757 62.100 -0.154 0.000 0.906 108 T CB 0.051 68.797 68.868 -0.204 0.000 1.082 108 T HN 0.115 nan 8.240 nan 0.000 0.531 109 N N 2.289 120.994 118.700 0.008 0.000 2.289 109 N HA 0.001 4.741 4.740 -0.001 0.000 0.184 109 N C 2.063 177.601 175.510 0.047 0.000 1.016 109 N CA 1.342 54.417 53.050 0.042 0.000 0.872 109 N CB -0.721 37.780 38.487 0.024 0.000 0.973 109 N HN 0.650 nan 8.380 nan 0.000 0.433 110 G N -1.465 107.347 108.800 0.019 0.000 2.535 110 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 110 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 110 G C 0.584 175.498 174.900 0.024 0.000 1.122 110 G CA 0.078 45.180 45.100 0.003 0.000 0.769 110 G HN 0.234 nan 8.290 nan 0.000 0.549 111 F N 0.975 120.925 119.950 0.001 0.000 2.735 111 F HA 0.400 4.926 4.527 -0.001 0.000 0.304 111 F C 0.295 176.164 175.800 0.115 0.000 1.119 111 F CA -1.122 56.916 58.000 0.063 0.000 1.280 111 F CB 0.527 39.546 39.000 0.032 0.000 0.994 111 F HN -0.071 nan 8.300 nan 0.000 0.520 112 E N 0.848 121.211 120.200 0.271 0.000 2.212 112 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 112 E C -1.597 175.099 176.600 0.160 0.000 0.956 112 E CA -1.561 54.973 56.400 0.223 0.000 0.825 112 E CB 0.939 30.732 29.700 0.155 0.000 1.167 112 E HN 0.004 nan 8.360 nan 0.000 0.400 113 P HA 0.087 nan 4.420 nan 0.000 0.257 113 P C 0.919 178.315 177.300 0.159 0.000 1.281 113 P CA 0.273 63.452 63.100 0.132 0.000 0.826 113 P CB 0.371 32.126 31.700 0.091 0.000 1.237 114 T N -0.515 114.188 114.554 0.247 0.000 2.746 114 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 114 T C 1.471 176.281 174.700 0.184 0.000 1.039 114 T CA 1.132 63.394 62.100 0.270 0.000 1.142 114 T CB -0.713 68.415 68.868 0.434 0.000 0.866 114 T HN 0.041 nan 8.240 nan 0.000 0.444 115 Y N 1.966 122.288 120.300 0.037 0.000 2.097 115 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 115 Y C 2.706 178.412 175.900 -0.323 0.000 1.152 115 Y CA 1.609 59.553 58.100 -0.260 0.000 1.136 115 Y CB -0.932 37.453 38.460 -0.126 0.000 0.975 115 Y HN 0.130 nan 8.280 nan 0.000 0.498 116 T N 0.333 114.780 114.554 -0.177 0.000 2.788 116 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 116 T C 1.974 176.530 174.700 -0.240 0.000 1.044 116 T CA 1.327 63.276 62.100 -0.252 0.000 1.139 116 T CB -0.636 68.183 68.868 -0.082 0.000 0.867 116 T HN 0.448 nan 8.240 nan 0.000 0.454 117 A N 1.047 123.781 122.820 -0.145 0.000 2.167 117 A HA 0.235 4.555 4.320 -0.001 0.000 0.214 117 A C 1.476 178.952 177.584 -0.179 0.000 1.151 117 A CA 0.243 52.215 52.037 -0.109 0.000 0.735 117 A CB -0.053 18.939 19.000 -0.014 0.000 0.802 117 A HN 0.429 nan 8.150 nan 0.000 0.467 118 S N -1.159 114.374 115.700 -0.279 0.000 2.745 118 S HA 0.405 4.875 4.470 -0.001 0.000 0.292 118 S C 1.100 175.385 174.600 -0.525 0.000 1.133 118 S CA 0.123 58.115 58.200 -0.347 0.000 0.998 118 S CB 1.350 64.452 63.200 -0.164 0.000 1.087 118 S HN 0.497 nan 8.310 nan 0.000 0.551 119 T N -1.424 112.805 114.554 -0.542 0.000 3.069 119 T HA 0.269 4.619 4.350 -0.001 0.000 0.252 119 T C 0.253 174.554 174.700 -0.665 0.000 1.053 119 T CA -0.394 61.376 62.100 -0.549 0.000 0.964 119 T CB -0.732 67.895 68.868 -0.400 0.000 1.005 119 T HN 0.503 nan 8.240 nan 0.000 0.532 120 F N 1.073 120.522 119.950 -0.835 0.000 2.382 120 F HA 0.625 5.152 4.527 -0.001 0.000 0.331 120 F C 0.542 176.062 175.800 -0.466 0.000 1.121 120 F CA -1.178 56.392 58.000 -0.716 0.000 1.183 120 F CB 0.723 39.331 39.000 -0.653 0.000 1.207 120 F HN -0.239 nan 8.300 nan 0.000 0.555 121 D N 1.206 121.456 120.400 -0.249 0.000 2.338 121 D HA 0.225 4.865 4.640 -0.001 0.000 0.224 121 D C 0.862 177.082 176.300 -0.133 0.000 0.967 121 D CA 0.977 54.877 54.000 -0.168 0.000 0.896 121 D CB 0.476 41.223 40.800 -0.087 0.000 1.028 121 D HN 0.750 nan 8.370 nan 0.000 0.493 122 G N -0.165 108.340 108.800 -0.492 0.000 2.921 122 G HA2 0.654 4.614 3.960 -0.001 0.000 0.291 122 G HA3 0.654 4.614 3.960 -0.001 0.000 0.291 122 G C -1.472 173.000 174.900 -0.713 0.000 1.370 122 G CA -0.578 43.892 45.100 -1.050 0.000 0.847 122 G HN -0.006 nan 8.290 nan 0.000 0.532 123 I N 0.451 120.438 120.570 -0.971 0.000 2.466 123 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 123 I C -1.058 174.923 176.117 -0.227 0.000 1.026 123 I CA -0.517 60.499 61.300 -0.473 0.000 1.078 123 I CB 2.308 40.013 38.000 -0.491 0.000 1.249 123 I HN 0.235 nan 8.210 nan 0.000 0.429 124 L N 6.294 127.402 121.223 -0.191 0.000 2.264 124 L HA 0.618 4.958 4.340 -0.001 0.000 0.287 124 L C 0.512 177.303 176.870 -0.132 0.000 1.039 124 L CA -0.176 54.479 54.840 -0.308 0.000 0.829 124 L CB 0.870 42.552 42.059 -0.627 0.000 1.211 124 L HN 0.695 nan 8.230 nan 0.000 0.427 125 G N 4.641 113.433 108.800 -0.012 0.000 2.467 125 G HA2 0.428 4.388 3.960 -0.001 0.000 0.257 125 G HA3 0.428 4.388 3.960 -0.001 0.000 0.257 125 G C -0.065 174.851 174.900 0.026 0.000 1.227 125 G CA -0.427 44.715 45.100 0.070 0.000 0.835 125 G HN 0.696 nan 8.290 nan 0.000 0.556 126 L N 2.419 123.678 121.223 0.061 0.000 3.347 126 L HA 0.302 4.642 4.340 -0.001 0.000 0.306 126 L C 1.337 178.441 176.870 0.389 0.000 1.301 126 L CA -0.419 54.443 54.840 0.037 0.000 0.985 126 L CB 0.473 42.324 42.059 -0.346 0.000 1.400 126 L HN 0.687 nan 8.230 nan 0.000 0.601 127 G N -0.930 108.077 108.800 0.344 0.000 2.574 127 G HA2 0.286 4.246 3.960 -0.001 0.000 0.248 127 G HA3 0.286 4.246 3.960 -0.001 0.000 0.248 127 G C -1.286 173.736 174.900 0.204 0.000 1.422 127 G CA -0.347 44.965 45.100 0.353 0.000 1.051 127 G HN 0.014 nan 8.290 nan 0.000 0.560 128 W N -0.885 120.422 121.300 0.011 0.000 2.332 128 W HA 0.512 5.171 4.660 -0.001 0.000 0.351 128 W C 1.706 178.237 176.519 0.019 0.000 1.195 128 W CA -0.627 56.733 57.345 0.026 0.000 1.334 128 W CB 1.564 30.939 29.460 -0.142 0.000 1.206 128 W HN 0.584 nan 8.180 nan 0.000 0.637 129 K N 0.316 120.878 120.400 0.269 0.000 2.074 129 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 129 K C 0.980 177.644 176.600 0.107 0.000 1.048 129 K CA 2.269 58.644 56.287 0.146 0.000 0.926 129 K CB -0.117 32.455 32.500 0.120 0.000 0.713 129 K HN 0.392 nan 8.250 nan 0.000 0.444 130 D N 0.286 120.752 120.400 0.110 0.000 2.348 130 D HA -0.095 4.544 4.640 -0.001 0.000 0.216 130 D C 1.456 177.751 176.300 -0.007 0.000 0.970 130 D CA 0.434 54.455 54.000 0.036 0.000 0.889 130 D CB 0.114 40.919 40.800 0.008 0.000 0.912 130 D HN 0.177 nan 8.370 nan 0.000 0.524 131 L N 0.189 121.406 121.223 -0.010 0.000 2.341 131 L HA 0.104 4.444 4.340 -0.001 0.000 0.214 131 L C 0.894 177.752 176.870 -0.020 0.000 1.115 131 L CA 0.315 55.103 54.840 -0.087 0.000 0.820 131 L CB -0.376 41.584 42.059 -0.164 0.000 0.944 131 L HN -0.111 nan 8.230 nan 0.000 0.452 132 S N -0.598 115.123 115.700 0.034 0.000 2.608 132 S HA 0.377 4.846 4.470 -0.001 0.000 0.261 132 S C 0.105 174.738 174.600 0.054 0.000 1.314 132 S CA -0.557 57.680 58.200 0.062 0.000 0.992 132 S CB 0.626 63.873 63.200 0.079 0.000 0.935 132 S HN 0.143 nan 8.310 nan 0.000 0.564 133 I N 0.932 121.558 120.570 0.093 0.000 2.406 133 I HA 0.554 4.723 4.170 -0.001 0.000 0.290 133 I C 1.012 177.271 176.117 0.236 0.000 0.999 133 I CA -0.160 61.215 61.300 0.125 0.000 1.124 133 I CB 1.297 39.350 38.000 0.089 0.000 1.289 133 I HN 1.094 nan 8.210 nan 0.000 0.441 134 G N 4.085 112.974 108.800 0.149 0.000 2.131 134 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.223 134 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.223 134 G C 0.332 175.166 174.900 -0.110 0.000 0.990 134 G CA 0.031 45.114 45.100 -0.028 0.000 0.671 134 G HN 1.094 nan 8.290 nan 0.000 0.521 135 S N -2.867 112.814 115.700 -0.031 0.000 3.229 135 S HA -0.103 4.367 4.470 -0.001 0.000 0.319 135 S C 0.414 174.976 174.600 -0.064 0.000 0.897 135 S CA 0.672 58.853 58.200 -0.030 0.000 1.333 135 S CB -1.826 61.358 63.200 -0.028 0.000 0.914 135 S HN 1.736 nan 8.310 nan 0.000 0.498 136 V N 2.042 121.920 119.914 -0.060 0.000 2.432 136 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 136 V C 0.710 176.804 176.094 0.001 0.000 1.043 136 V CA -0.874 61.369 62.300 -0.096 0.000 0.925 136 V CB 0.997 32.717 31.823 -0.172 0.000 0.985 136 V HN 0.587 nan 8.190 nan 0.000 0.466 137 D N 5.803 126.212 120.400 0.014 0.000 2.389 137 D HA 0.226 4.866 4.640 -0.001 0.000 0.247 137 D C -2.337 174.028 176.300 0.107 0.000 1.128 137 D CA -0.995 53.027 54.000 0.035 0.000 0.884 137 D CB 1.191 41.999 40.800 0.013 0.000 1.194 137 D HN 0.325 nan 8.370 nan 0.000 0.441 138 P HA 0.019 nan 4.420 nan 0.000 0.266 138 P C 1.341 178.573 177.300 -0.114 0.000 1.193 138 P CA -0.126 62.956 63.100 -0.029 0.000 0.770 138 P CB 0.752 32.313 31.700 -0.232 0.000 0.836 139 I N 1.830 122.262 120.570 -0.230 0.000 2.145 139 I HA -0.274 3.896 4.170 -0.001 0.000 0.244 139 I C 1.917 177.874 176.117 -0.267 0.000 1.075 139 I CA 1.723 62.755 61.300 -0.445 0.000 1.332 139 I CB -0.591 37.079 38.000 -0.550 0.000 1.033 139 I HN 0.184 nan 8.210 nan 0.000 0.410 140 V N 0.223 120.009 119.914 -0.213 0.000 2.548 140 V HA -0.154 3.966 4.120 -0.001 0.000 0.249 140 V C 2.420 178.390 176.094 -0.206 0.000 1.055 140 V CA 1.010 63.237 62.300 -0.123 0.000 1.065 140 V CB -0.117 31.779 31.823 0.122 0.000 0.681 140 V HN 0.224 nan 8.190 nan 0.000 0.462 141 V N 0.035 119.696 119.914 -0.422 0.000 2.295 141 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 141 V C 2.476 178.466 176.094 -0.173 0.000 1.049 141 V CA 2.026 64.102 62.300 -0.375 0.000 1.024 141 V CB -0.571 30.963 31.823 -0.481 0.000 0.648 141 V HN 0.594 nan 8.190 nan 0.000 0.447 142 E N -0.215 119.903 120.200 -0.137 0.000 2.150 142 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 142 E C 2.230 178.793 176.600 -0.062 0.000 0.985 142 E CA 0.964 57.324 56.400 -0.066 0.000 0.814 142 E CB -0.133 29.557 29.700 -0.016 0.000 0.752 142 E HN 0.510 nan 8.360 nan 0.000 0.466 143 L N 0.853 122.024 121.223 -0.086 0.000 2.201 143 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 143 L C 2.610 179.458 176.870 -0.037 0.000 1.105 143 L CA 0.836 55.638 54.840 -0.064 0.000 0.775 143 L CB -0.185 41.828 42.059 -0.077 0.000 0.913 143 L HN -0.009 nan 8.230 nan 0.000 0.440 144 K N 0.091 120.468 120.400 -0.038 0.000 2.076 144 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 144 K C 1.762 178.356 176.600 -0.011 0.000 1.051 144 K CA 0.783 57.062 56.287 -0.015 0.000 0.949 144 K CB -0.080 32.416 32.500 -0.007 0.000 0.726 144 K HN 0.286 nan 8.250 nan 0.000 0.443 145 N N 1.466 120.155 118.700 -0.019 0.000 2.272 145 N HA -0.153 4.587 4.740 -0.001 0.000 0.185 145 N C 0.982 176.490 175.510 -0.004 0.000 1.014 145 N CA 1.029 54.073 53.050 -0.009 0.000 0.870 145 N CB 0.005 38.485 38.487 -0.012 0.000 0.975 145 N HN 0.357 nan 8.380 nan 0.000 0.433 146 Q N 0.638 120.433 119.800 -0.008 0.000 2.228 146 Q HA 0.183 4.523 4.340 -0.001 0.000 0.211 146 Q C -0.414 175.585 176.000 -0.002 0.000 0.890 146 Q CA -0.321 55.480 55.803 -0.004 0.000 0.953 146 Q CB 0.089 28.823 28.738 -0.006 0.000 1.053 146 Q HN 0.170 nan 8.270 nan 0.000 0.471 147 N N 0.984 119.684 118.700 -0.000 0.000 2.693 147 N HA -0.236 4.503 4.740 -0.001 0.000 0.250 147 N C 0.039 175.550 175.510 0.002 0.000 1.033 147 N CA 1.066 54.118 53.050 0.003 0.000 0.747 147 N CB -0.364 38.126 38.487 0.006 0.000 0.964 147 N HN 0.393 nan 8.380 nan 0.000 0.540 148 K N -0.211 120.187 120.400 -0.003 0.000 2.400 148 K HA 0.159 4.479 4.320 -0.001 0.000 0.194 148 K C 1.000 177.599 176.600 -0.001 0.000 1.033 148 K CA 0.622 56.907 56.287 -0.004 0.000 1.021 148 K CB 0.329 32.822 32.500 -0.012 0.000 0.808 148 K HN 0.506 nan 8.250 nan 0.000 0.505 149 I N -3.953 116.620 120.570 0.004 0.000 2.994 149 I HA 0.312 4.481 4.170 -0.001 0.000 0.306 149 I C 0.453 176.582 176.117 0.021 0.000 1.195 149 I CA -0.978 60.330 61.300 0.013 0.000 1.001 149 I CB 2.068 40.079 38.000 0.018 0.000 1.244 149 I HN -0.330 nan 8.210 nan 0.000 0.437 150 E N 1.943 122.158 120.200 0.026 0.000 2.072 150 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 150 E C -0.242 176.382 176.600 0.040 0.000 0.985 150 E CA 1.294 57.712 56.400 0.030 0.000 0.801 150 E CB -0.070 29.648 29.700 0.030 0.000 0.750 150 E HN 0.636 nan 8.360 nan 0.000 0.452 151 N N -0.720 118.011 118.700 0.053 0.000 2.235 151 N HA 0.322 5.061 4.740 -0.001 0.000 0.293 151 N C -1.119 174.445 175.510 0.091 0.000 1.083 151 N CA -0.258 52.833 53.050 0.069 0.000 0.801 151 N CB 2.120 40.650 38.487 0.073 0.000 1.559 151 N HN -0.109 nan 8.380 nan 0.000 0.472 152 A N 2.040 124.925 122.820 0.109 0.000 2.981 152 A HA 0.378 4.698 4.320 -0.001 0.000 0.280 152 A C -0.210 177.552 177.584 0.296 0.000 1.743 152 A CA 0.161 52.297 52.037 0.163 0.000 1.430 152 A CB -1.287 17.777 19.000 0.108 0.000 1.085 152 A HN 0.524 nan 8.150 nan 0.000 0.597 153 L N -0.775 120.597 121.223 0.248 0.000 2.582 153 L HA 0.968 5.308 4.340 -0.001 0.000 0.257 153 L C -0.925 176.041 176.870 0.161 0.000 0.974 153 L CA -1.153 53.769 54.840 0.138 0.000 0.851 153 L CB 0.860 42.942 42.059 0.040 0.000 1.424 153 L HN 0.415 nan 8.230 nan 0.000 0.412 154 F N -1.522 118.427 119.950 -0.002 0.000 2.650 154 F HA 0.976 5.502 4.527 -0.001 0.000 0.320 154 F C -0.454 175.293 175.800 -0.088 0.000 1.091 154 F CA -0.765 57.190 58.000 -0.074 0.000 0.962 154 F CB 1.907 40.812 39.000 -0.158 0.000 1.363 154 F HN 0.640 nan 8.300 nan 0.000 0.482 155 T N 1.215 115.789 114.554 0.033 0.000 2.912 155 T HA 0.598 4.947 4.350 -0.001 0.000 0.299 155 T C -2.050 172.540 174.700 -0.183 0.000 1.052 155 T CA -0.397 61.637 62.100 -0.110 0.000 0.996 155 T CB 1.060 69.962 68.868 0.057 0.000 1.070 155 T HN 0.474 nan 8.240 nan 0.000 0.465 156 F N 3.197 123.113 119.950 -0.057 0.000 2.460 156 F HA 0.469 4.996 4.527 -0.001 0.000 0.341 156 F C -0.779 175.023 175.800 0.003 0.000 1.130 156 F CA -1.004 56.985 58.000 -0.019 0.000 0.962 156 F CB 1.225 40.248 39.000 0.039 0.000 1.171 156 F HN 0.507 nan 8.300 nan 0.000 0.436 157 Y N 5.761 126.086 120.300 0.042 0.000 2.478 157 Y HA 0.521 5.070 4.550 -0.001 0.000 0.329 157 Y C -0.950 174.927 175.900 -0.038 0.000 0.967 157 Y CA -0.984 57.127 58.100 0.018 0.000 1.255 157 Y CB 0.437 38.651 38.460 -0.409 0.000 1.103 157 Y HN 0.368 nan 8.280 nan 0.000 0.497 158 L N 8.235 129.259 121.223 -0.331 0.000 2.417 158 L HA 0.339 4.679 4.340 -0.001 0.000 0.268 158 L C -2.015 174.637 176.870 -0.363 0.000 1.158 158 L CA -1.869 52.709 54.840 -0.437 0.000 0.819 158 L CB 0.850 42.667 42.059 -0.402 0.000 1.112 158 L HN 0.491 nan 8.230 nan 0.000 0.458 159 P HA 0.152 nan 4.420 nan 0.000 0.275 159 P C -0.811 176.342 177.300 -0.246 0.000 1.228 159 P CA -0.205 62.797 63.100 -0.163 0.000 0.786 159 P CB 1.349 32.997 31.700 -0.086 0.000 0.927 160 V N 2.893 122.512 119.914 -0.492 0.000 2.680 160 V HA 0.141 4.261 4.120 -0.001 0.000 0.309 160 V C 1.841 177.772 176.094 -0.272 0.000 1.052 160 V CA -0.507 61.573 62.300 -0.367 0.000 0.908 160 V CB 1.159 32.715 31.823 -0.445 0.000 1.001 160 V HN 0.738 nan 8.190 nan 0.000 0.431 161 H N 2.681 121.626 119.070 -0.208 0.000 2.325 161 H HA -0.124 4.432 4.556 -0.001 0.000 0.296 161 H C 0.681 175.929 175.328 -0.133 0.000 1.053 161 H CA 2.296 58.253 56.048 -0.152 0.000 1.204 161 H CB 0.404 30.082 29.762 -0.139 0.000 1.383 161 H HN 0.685 nan 8.280 nan 0.000 0.532 162 D N 0.274 120.531 120.400 -0.239 0.000 2.413 162 D HA 0.038 4.678 4.640 -0.001 0.000 0.237 162 D C 1.140 177.342 176.300 -0.164 0.000 1.171 162 D CA 0.316 54.160 54.000 -0.261 0.000 0.839 162 D CB 0.457 41.177 40.800 -0.134 0.000 0.950 162 D HN 0.359 nan 8.370 nan 0.000 0.499 163 K N -0.505 119.785 120.400 -0.184 0.000 2.509 163 K HA 0.078 4.398 4.320 -0.001 0.000 0.205 163 K C 0.294 176.883 176.600 -0.018 0.000 1.336 163 K CA 0.307 56.526 56.287 -0.113 0.000 0.912 163 K CB 0.978 33.384 32.500 -0.157 0.000 1.568 163 K HN 0.273 nan 8.250 nan 0.000 0.475 164 H N -1.522 117.539 119.070 -0.016 0.000 2.981 164 H HA 0.314 4.869 4.556 -0.001 0.000 0.327 164 H C -0.518 174.800 175.328 -0.017 0.000 1.342 164 H CA -0.944 55.116 56.048 0.020 0.000 1.123 164 H CB 0.602 30.432 29.762 0.113 0.000 1.851 164 H HN 0.017 nan 8.280 nan 0.000 0.531 165 T N -1.351 113.320 114.554 0.196 0.000 2.814 165 T HA 0.688 5.037 4.350 -0.001 0.000 0.284 165 T C 0.745 175.516 174.700 0.118 0.000 0.998 165 T CA -0.152 61.981 62.100 0.054 0.000 0.935 165 T CB 1.148 69.960 68.868 -0.093 0.000 1.167 165 T HN 0.989 nan 8.240 nan 0.000 0.545 166 G N -1.028 107.701 108.800 -0.119 0.000 3.042 166 G HA2 0.700 4.660 3.960 -0.001 0.000 0.278 166 G HA3 0.700 4.660 3.960 -0.001 0.000 0.278 166 G C -1.905 172.774 174.900 -0.369 0.000 1.371 166 G CA -1.022 44.024 45.100 -0.091 0.000 1.009 166 G HN 0.569 nan 8.290 nan 0.000 0.523 167 F N -1.136 118.836 119.950 0.036 0.000 2.615 167 F HA 0.428 4.954 4.527 -0.001 0.000 0.312 167 F C -0.636 175.098 175.800 -0.109 0.000 1.119 167 F CA -0.659 57.331 58.000 -0.017 0.000 0.979 167 F CB 2.469 41.447 39.000 -0.036 0.000 1.266 167 F HN 0.406 nan 8.300 nan 0.000 0.444 168 L N 3.068 124.346 121.223 0.091 0.000 2.255 168 L HA 0.631 4.971 4.340 -0.001 0.000 0.289 168 L C -0.387 176.465 176.870 -0.029 0.000 1.046 168 L CA 0.326 55.044 54.840 -0.204 0.000 0.816 168 L CB 0.808 42.675 42.059 -0.319 0.000 1.197 168 L HN 0.579 nan 8.230 nan 0.000 0.427 169 T N 6.794 121.343 114.554 -0.008 0.000 2.749 169 T HA 0.533 4.883 4.350 -0.001 0.000 0.287 169 T C 0.085 174.828 174.700 0.072 0.000 0.970 169 T CA -0.016 62.139 62.100 0.093 0.000 0.980 169 T CB 0.407 69.420 68.868 0.243 0.000 0.924 169 T HN 0.435 nan 8.240 nan 0.000 0.456 170 I N 2.618 123.222 120.570 0.056 0.000 2.336 170 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 170 I C 1.254 177.415 176.117 0.074 0.000 0.991 170 I CA 0.136 61.480 61.300 0.074 0.000 1.227 170 I CB 1.336 39.344 38.000 0.014 0.000 1.366 170 I HN 0.919 nan 8.210 nan 0.000 0.466 171 G N 4.086 112.943 108.800 0.095 0.000 2.278 171 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.210 171 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.210 171 G C 0.211 175.156 174.900 0.076 0.000 1.000 171 G CA -0.277 44.867 45.100 0.074 0.000 0.635 171 G HN 1.135 nan 8.290 nan 0.000 0.495 172 G N -0.808 108.047 108.800 0.091 0.000 2.601 172 G HA2 0.609 4.569 3.960 -0.001 0.000 0.291 172 G HA3 0.609 4.569 3.960 -0.001 0.000 0.291 172 G C -1.113 173.875 174.900 0.147 0.000 1.456 172 G CA -0.560 44.598 45.100 0.098 0.000 0.804 172 G HN 0.694 nan 8.290 nan 0.000 0.499 173 I N 0.700 121.370 120.570 0.166 0.000 2.395 173 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 173 I C 0.009 176.239 176.117 0.189 0.000 1.023 173 I CA -0.188 61.272 61.300 0.266 0.000 1.350 173 I CB 1.437 39.607 38.000 0.284 0.000 1.409 173 I HN 0.345 nan 8.210 nan 0.000 0.507 174 E N 4.773 125.081 120.200 0.180 0.000 2.191 174 E HA 0.152 4.501 4.350 -0.001 0.000 0.263 174 E C 0.109 176.518 176.600 -0.319 0.000 0.881 174 E CA -0.414 55.900 56.400 -0.144 0.000 0.757 174 E CB 2.098 31.567 29.700 -0.385 0.000 1.147 174 E HN 0.514 nan 8.360 nan 0.000 0.414 175 E N 2.718 122.704 120.200 -0.356 0.000 2.219 175 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 175 E C 1.971 178.107 176.600 -0.773 0.000 0.998 175 E CA 1.391 57.433 56.400 -0.596 0.000 0.818 175 E CB 0.143 29.592 29.700 -0.418 0.000 0.741 175 E HN 0.441 nan 8.360 nan 0.000 0.477 176 R N -0.264 119.790 120.500 -0.743 0.000 2.193 176 R HA -0.132 4.207 4.340 -0.001 0.000 0.229 176 R C 1.165 177.023 176.300 -0.736 0.000 1.110 176 R CA 1.227 56.897 56.100 -0.716 0.000 0.988 176 R CB -0.393 29.470 30.300 -0.728 0.000 0.871 176 R HN 0.168 nan 8.270 nan 0.000 0.458 177 F N 0.538 120.067 119.950 -0.701 0.000 2.615 177 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 177 F C 0.661 176.106 175.800 -0.593 0.000 1.124 177 F CA -0.500 56.949 58.000 -0.918 0.000 1.451 177 F CB -0.330 38.052 39.000 -1.030 0.000 1.103 177 F HN 0.050 nan 8.300 nan 0.000 0.569 178 Y N -0.946 119.084 120.300 -0.449 0.000 2.609 178 Y HA 0.649 5.199 4.550 -0.001 0.000 0.342 178 Y C -0.580 175.243 175.900 -0.128 0.000 1.058 178 Y CA -2.329 55.639 58.100 -0.220 0.000 1.055 178 Y CB 0.740 39.083 38.460 -0.196 0.000 1.292 178 Y HN 0.030 nan 8.280 nan 0.000 0.476 179 E N 1.313 121.570 120.200 0.094 0.000 2.299 179 E HA 0.684 5.034 4.350 -0.001 0.000 0.265 179 E C 0.023 176.734 176.600 0.186 0.000 0.911 179 E CA -0.861 55.563 56.400 0.040 0.000 0.789 179 E CB 2.099 31.807 29.700 0.012 0.000 1.246 179 E HN 1.537 nan 8.360 nan 0.000 0.427 180 G N 1.679 110.556 108.800 0.128 0.000 2.741 180 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.222 180 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.222 180 G C -2.548 172.484 174.900 0.220 0.000 1.364 180 G CA -0.388 44.800 45.100 0.146 0.000 0.866 180 G HN 0.688 nan 8.290 nan 0.000 0.555 181 P HA 0.500 nan 4.420 nan 0.000 0.278 181 P C 0.088 177.430 177.300 0.071 0.000 1.238 181 P CA -0.476 62.704 63.100 0.134 0.000 0.794 181 P CB 0.956 32.705 31.700 0.082 0.000 0.955 182 L N 1.841 123.051 121.223 -0.020 0.000 2.371 182 L HA 0.276 4.616 4.340 -0.001 0.000 0.272 182 L C 0.469 177.229 176.870 -0.183 0.000 1.124 182 L CA 0.288 54.988 54.840 -0.233 0.000 0.816 182 L CB 0.726 42.558 42.059 -0.377 0.000 1.129 182 L HN 0.409 nan 8.230 nan 0.000 0.448 183 T N 2.338 116.741 114.554 -0.252 0.000 2.840 183 T HA 0.412 4.761 4.350 -0.001 0.000 0.287 183 T C -0.942 173.601 174.700 -0.261 0.000 0.991 183 T CA -0.376 61.653 62.100 -0.118 0.000 0.964 183 T CB 0.653 69.554 68.868 0.055 0.000 0.954 183 T HN 0.153 nan 8.240 nan 0.000 0.438 184 Y N 1.927 122.229 120.300 0.003 0.000 2.334 184 Y HA 0.464 5.014 4.550 -0.001 0.000 0.328 184 Y C 0.904 176.805 175.900 0.002 0.000 1.130 184 Y CA -0.708 57.379 58.100 -0.022 0.000 1.163 184 Y CB 1.067 39.518 38.460 -0.015 0.000 1.207 184 Y HN 0.414 nan 8.280 nan 0.000 0.471 185 E N 3.057 123.339 120.200 0.137 0.000 2.224 185 E HA 0.242 4.591 4.350 -0.001 0.000 0.265 185 E C -0.892 175.765 176.600 0.094 0.000 0.878 185 E CA -1.015 55.435 56.400 0.084 0.000 0.759 185 E CB 1.961 31.668 29.700 0.012 0.000 1.164 185 E HN 0.445 nan 8.360 nan 0.000 0.414 186 K N 2.174 122.619 120.400 0.074 0.000 2.382 186 K HA 0.255 4.575 4.320 -0.001 0.000 0.275 186 K C 0.459 177.085 176.600 0.043 0.000 1.009 186 K CA -0.289 56.037 56.287 0.065 0.000 0.970 186 K CB 0.730 33.246 32.500 0.026 0.000 0.934 186 K HN 0.434 nan 8.250 nan 0.000 0.479 187 L N 3.357 124.613 121.223 0.056 0.000 2.416 187 L HA -0.048 4.292 4.340 -0.001 0.000 0.272 187 L C 1.563 178.376 176.870 -0.094 0.000 1.161 187 L CA -0.195 54.641 54.840 -0.007 0.000 0.845 187 L CB 0.139 42.157 42.059 -0.068 0.000 1.119 187 L HN 0.682 nan 8.230 nan 0.000 0.464 188 N N 0.585 119.211 118.700 -0.122 0.000 2.446 188 N HA -0.050 4.690 4.740 -0.001 0.000 0.179 188 N C 0.173 175.354 175.510 -0.549 0.000 1.054 188 N CA 0.846 53.737 53.050 -0.264 0.000 0.905 188 N CB 0.197 38.567 38.487 -0.195 0.000 0.973 188 N HN 0.505 nan 8.380 nan 0.000 0.448 189 H N -1.114 117.868 119.070 -0.146 0.000 3.016 189 H HA 0.234 4.790 4.556 -0.001 0.000 0.362 189 H C -1.193 173.861 175.328 -0.457 0.000 1.233 189 H CA -0.755 55.163 56.048 -0.217 0.000 1.124 189 H CB 1.465 31.144 29.762 -0.138 0.000 1.850 189 H HN 0.044 nan 8.280 nan 0.000 0.549 190 D N 2.261 122.388 120.400 -0.454 0.000 2.631 190 D HA 0.132 4.772 4.640 -0.001 0.000 0.227 190 D C 0.478 176.375 176.300 -0.672 0.000 1.146 190 D CA 0.165 53.502 54.000 -1.105 0.000 1.009 190 D CB 0.758 40.980 40.800 -0.964 0.000 1.057 190 D HN 0.222 nan 8.370 nan 0.000 0.509 191 L N 0.570 121.471 121.223 -0.537 0.000 3.738 191 L HA 0.323 4.663 4.340 -0.001 0.000 0.187 191 L C -0.654 176.109 176.870 -0.179 0.000 1.180 191 L CA 0.295 54.991 54.840 -0.239 0.000 0.888 191 L CB -0.311 41.654 42.059 -0.156 0.000 1.666 191 L HN 0.012 nan 8.230 nan 0.000 0.646 192 Y N -1.241 119.056 120.300 -0.005 0.000 2.334 192 Y HA 0.196 4.745 4.550 -0.001 0.000 0.325 192 Y C -0.645 175.278 175.900 0.039 0.000 1.308 192 Y CA -0.096 58.061 58.100 0.095 0.000 1.389 192 Y CB 0.198 38.724 38.460 0.110 0.000 1.328 192 Y HN 0.160 nan 8.280 nan 0.000 0.532 193 W N 2.931 124.502 121.300 0.452 0.000 1.828 193 W HA 0.218 4.878 4.660 -0.000 0.000 0.470 193 W C -0.426 176.211 176.519 0.197 0.000 0.786 193 W CA -0.316 57.255 57.345 0.376 0.000 1.816 193 W CB -0.439 29.315 29.460 0.490 0.000 1.798 193 W HN 0.266 nan 8.180 nan 0.000 0.252 194 Q N 3.267 123.214 119.800 0.245 0.000 2.333 194 Q HA 0.732 5.072 4.340 -0.001 0.000 0.267 194 Q C -0.334 175.692 176.000 0.044 0.000 1.012 194 Q CA -0.904 54.961 55.803 0.103 0.000 0.824 194 Q CB 2.080 30.869 28.738 0.084 0.000 1.290 194 Q HN 0.522 nan 8.270 nan 0.000 0.449 195 I N -1.678 118.882 120.570 -0.017 0.000 3.108 195 I HA 0.655 4.825 4.170 -0.001 0.000 0.312 195 I C -0.875 175.207 176.117 -0.059 0.000 1.095 195 I CA -1.086 60.192 61.300 -0.037 0.000 1.000 195 I CB 2.682 40.649 38.000 -0.056 0.000 1.229 195 I HN 0.425 nan 8.210 nan 0.000 0.454 196 T N 4.308 118.839 114.554 -0.038 0.000 2.772 196 T HA 0.702 5.051 4.350 -0.001 0.000 0.288 196 T C -0.416 174.280 174.700 -0.006 0.000 0.994 196 T CA -0.333 61.754 62.100 -0.023 0.000 0.951 196 T CB 0.750 69.612 68.868 -0.010 0.000 0.933 196 T HN 0.349 nan 8.240 nan 0.000 0.447 197 L N 2.356 123.576 121.223 -0.006 0.000 2.388 197 L HA 0.528 4.868 4.340 -0.001 0.000 0.264 197 L C -0.678 176.235 176.870 0.071 0.000 0.998 197 L CA -1.345 53.523 54.840 0.048 0.000 0.817 197 L CB 2.099 44.184 42.059 0.043 0.000 1.338 197 L HN 0.412 nan 8.230 nan 0.000 0.414 198 D N 2.152 122.619 120.400 0.112 0.000 2.348 198 D HA 0.415 5.055 4.640 -0.001 0.000 0.253 198 D C -0.159 176.230 176.300 0.149 0.000 1.161 198 D CA 0.207 54.290 54.000 0.139 0.000 0.876 198 D CB 1.722 42.617 40.800 0.157 0.000 1.160 198 D HN 0.550 nan 8.370 nan 0.000 0.459 199 A N 3.416 126.260 122.820 0.040 0.000 2.287 199 A HA 0.613 4.933 4.320 -0.001 0.000 0.317 199 A C -0.790 176.828 177.584 0.055 0.000 1.220 199 A CA -0.732 51.137 52.037 -0.279 0.000 0.835 199 A CB 0.257 18.753 19.000 -0.840 0.000 1.180 199 A HN 0.781 nan 8.150 nan 0.000 0.500 200 H N -1.514 117.487 119.070 -0.115 0.000 2.930 200 H HA 0.649 5.205 4.556 -0.001 0.000 0.371 200 H C -0.981 174.364 175.328 0.027 0.000 1.169 200 H CA -1.107 54.986 56.048 0.076 0.000 1.157 200 H CB 1.694 31.472 29.762 0.026 0.000 1.789 200 H HN 0.112 nan 8.280 nan 0.000 0.547 201 V N 2.179 122.171 119.914 0.129 0.000 2.991 201 V HA 0.428 4.547 4.120 -0.001 0.000 0.355 201 V C 1.230 177.303 176.094 -0.034 0.000 1.384 201 V CA 0.481 62.758 62.300 -0.037 0.000 1.171 201 V CB 0.207 31.980 31.823 -0.083 0.000 1.190 201 V HN 1.279 nan 8.190 nan 0.000 0.540 202 G N 1.540 110.367 108.800 0.045 0.000 2.367 202 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.181 202 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.181 202 G C 0.317 175.222 174.900 0.009 0.000 1.000 202 G CA 0.407 45.523 45.100 0.026 0.000 0.693 202 G HN 0.543 nan 8.290 nan 0.000 0.480 203 N N -0.995 117.703 118.700 -0.004 0.000 2.476 203 N HA -0.047 4.692 4.740 -0.001 0.000 0.327 203 N C 0.299 175.778 175.510 -0.051 0.000 0.880 203 N CA 0.270 53.302 53.050 -0.029 0.000 1.291 203 N CB 0.239 38.701 38.487 -0.041 0.000 2.379 203 N HN 0.369 nan 8.380 nan 0.000 1.159 204 I N 2.741 123.247 120.570 -0.107 0.000 2.483 204 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 204 I C 0.099 176.209 176.117 -0.011 0.000 1.112 204 I CA 0.174 61.346 61.300 -0.212 0.000 1.350 204 I CB 0.241 37.896 38.000 -0.576 0.000 1.419 204 I HN 0.225 nan 8.210 nan 0.000 0.523 205 M N 8.680 128.338 119.600 0.098 0.000 2.326 205 M HA 0.557 5.037 4.480 -0.001 0.000 0.306 205 M C -1.936 174.547 176.300 0.305 0.000 1.054 205 M CA -0.681 54.760 55.300 0.235 0.000 0.922 205 M CB 1.795 34.448 32.600 0.089 0.000 1.632 205 M HN 0.405 nan 8.290 nan 0.000 0.436 206 L N 5.907 127.378 121.223 0.413 0.000 2.401 206 L HA 0.532 4.872 4.340 -0.001 0.000 0.263 206 L C -0.855 176.151 176.870 0.226 0.000 1.004 206 L CA -0.182 54.868 54.840 0.349 0.000 0.881 206 L CB 0.901 43.264 42.059 0.506 0.000 1.219 206 L HN 0.883 nan 8.230 nan 0.000 0.441 207 E N 3.318 123.611 120.200 0.155 0.000 2.349 207 E HA 0.294 4.643 4.350 -0.001 0.000 0.262 207 E C -0.418 176.240 176.600 0.097 0.000 1.088 207 E CA -0.566 55.899 56.400 0.109 0.000 0.899 207 E CB 0.494 30.235 29.700 0.069 0.000 1.044 207 E HN 0.427 nan 8.360 nan 0.000 0.420 208 K N -0.402 120.044 120.400 0.076 0.000 3.035 208 K HA -0.235 4.084 4.320 -0.001 0.000 0.262 208 K C -0.448 176.194 176.600 0.070 0.000 1.024 208 K CA 0.357 56.680 56.287 0.059 0.000 0.748 208 K CB -1.867 30.661 32.500 0.047 0.000 1.247 208 K HN 0.645 nan 8.250 nan 0.000 0.482 209 A N 1.360 124.235 122.820 0.090 0.000 2.477 209 A HA 0.165 4.485 4.320 -0.001 0.000 0.246 209 A C 0.325 177.947 177.584 0.063 0.000 1.078 209 A CA -0.088 52.027 52.037 0.130 0.000 0.770 209 A CB 0.287 19.415 19.000 0.212 0.000 1.011 209 A HN 0.410 nan 8.150 nan 0.000 0.494 210 N N 0.972 119.702 118.700 0.051 0.000 2.442 210 N HA 0.269 5.009 4.740 -0.001 0.000 0.265 210 N C -1.142 174.329 175.510 -0.065 0.000 1.138 210 N CA 0.050 53.086 53.050 -0.023 0.000 0.956 210 N CB 0.155 38.611 38.487 -0.052 0.000 1.067 210 N HN 0.497 nan 8.380 nan 0.000 0.474 211 C N 5.316 124.542 119.300 -0.124 0.000 2.301 211 C HA 0.470 4.930 4.460 -0.001 0.000 0.323 211 C C 0.303 175.161 174.990 -0.219 0.000 1.265 211 C CA -1.045 57.843 59.018 -0.216 0.000 1.503 211 C CB -0.748 26.767 27.740 -0.374 0.000 2.195 211 C HN 0.635 nan 8.230 nan 0.000 0.477 212 I N 3.546 123.971 120.570 -0.242 0.000 2.342 212 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 212 I C -0.175 175.869 176.117 -0.121 0.000 1.010 212 I CA -0.163 61.042 61.300 -0.158 0.000 1.308 212 I CB 1.051 38.881 38.000 -0.284 0.000 1.400 212 I HN 0.326 nan 8.210 nan 0.000 0.488 213 V N 5.060 124.986 119.914 0.019 0.000 2.353 213 V HA 0.207 4.327 4.120 -0.001 0.000 0.264 213 V C -0.297 175.906 176.094 0.181 0.000 1.049 213 V CA -0.228 62.100 62.300 0.047 0.000 0.896 213 V CB 0.824 32.715 31.823 0.113 0.000 1.025 213 V HN 0.629 nan 8.190 nan 0.000 0.475 214 D N 3.158 123.612 120.400 0.089 0.000 2.469 214 D HA 0.268 4.907 4.640 -0.001 0.000 0.251 214 D C 1.129 177.446 176.300 0.028 0.000 1.173 214 D CA -0.162 53.894 54.000 0.094 0.000 0.882 214 D CB 2.099 42.952 40.800 0.087 0.000 1.129 214 D HN 0.459 nan 8.370 nan 0.000 0.549 215 S N 1.499 117.171 115.700 -0.045 0.000 2.481 215 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 215 S C 1.647 176.153 174.600 -0.157 0.000 0.996 215 S CA 0.466 58.595 58.200 -0.118 0.000 0.942 215 S CB 0.134 63.097 63.200 -0.396 0.000 0.768 215 S HN 0.416 nan 8.310 nan 0.000 0.520 216 G N 0.629 109.347 108.800 -0.137 0.000 3.448 216 G HA2 0.371 4.331 3.960 -0.001 0.000 0.261 216 G HA3 0.371 4.331 3.960 -0.001 0.000 0.261 216 G C -0.217 174.639 174.900 -0.072 0.000 1.173 216 G CA -0.331 44.663 45.100 -0.178 0.000 0.835 216 G HN 0.404 nan 8.290 nan 0.000 0.534 217 T N 0.440 114.983 114.554 -0.018 0.000 2.770 217 T HA 0.323 4.672 4.350 -0.001 0.000 0.283 217 T C 1.398 176.117 174.700 0.032 0.000 0.988 217 T CA -0.129 61.988 62.100 0.029 0.000 0.957 217 T CB 1.626 70.524 68.868 0.051 0.000 0.930 217 T HN 0.194 nan 8.240 nan 0.000 0.443 218 S N 1.590 117.317 115.700 0.045 0.000 2.562 218 S HA 0.392 4.862 4.470 -0.001 0.000 0.221 218 S C 0.893 175.542 174.600 0.082 0.000 0.975 218 S CA -0.350 57.884 58.200 0.057 0.000 0.918 218 S CB 0.136 63.372 63.200 0.061 0.000 0.772 218 S HN 0.777 nan 8.310 nan 0.000 0.531 219 A N 1.203 124.074 122.820 0.085 0.000 2.344 219 A HA 0.753 5.073 4.320 -0.001 0.000 0.307 219 A C -0.358 177.273 177.584 0.077 0.000 1.151 219 A CA -0.897 51.201 52.037 0.102 0.000 0.842 219 A CB 0.620 19.685 19.000 0.109 0.000 1.350 219 A HN 0.275 nan 8.150 nan 0.000 0.459 220 I N 1.215 121.821 120.570 0.061 0.000 2.342 220 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 220 I C 0.438 176.552 176.117 -0.006 0.000 1.010 220 I CA 0.363 61.636 61.300 -0.045 0.000 1.308 220 I CB 0.551 38.405 38.000 -0.244 0.000 1.400 220 I HN 0.517 nan 8.210 nan 0.000 0.488 221 T N 5.639 120.181 114.554 -0.020 0.000 2.888 221 T HA 0.731 5.081 4.350 -0.001 0.000 0.284 221 T C -0.574 174.055 174.700 -0.119 0.000 1.017 221 T CA -0.368 61.731 62.100 -0.002 0.000 1.022 221 T CB 1.907 70.803 68.868 0.047 0.000 1.013 221 T HN 0.345 nan 8.240 nan 0.000 0.465 222 V N 4.844 124.658 119.914 -0.168 0.000 3.048 222 V HA 0.432 4.551 4.120 -0.001 0.000 0.303 222 V C -2.545 173.366 176.094 -0.305 0.000 1.214 222 V CA -2.159 59.872 62.300 -0.448 0.000 0.984 222 V CB 2.806 34.559 31.823 -0.116 0.000 1.054 222 V HN 0.689 nan 8.190 nan 0.000 0.430 223 P HA 0.115 nan 4.420 nan 0.000 0.265 223 P C 0.883 178.201 177.300 0.030 0.000 1.193 223 P CA 0.461 63.485 63.100 -0.126 0.000 0.765 223 P CB 0.584 32.227 31.700 -0.095 0.000 0.823 224 T N 1.688 116.270 114.554 0.046 0.000 2.653 224 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 224 T C 1.391 176.144 174.700 0.088 0.000 1.035 224 T CA 2.347 64.488 62.100 0.069 0.000 1.154 224 T CB -0.848 68.049 68.868 0.048 0.000 0.862 224 T HN 0.654 nan 8.240 nan 0.000 0.441 225 D N -0.516 119.938 120.400 0.090 0.000 2.144 225 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 225 D C 1.856 178.222 176.300 0.110 0.000 0.984 225 D CA 0.993 55.044 54.000 0.085 0.000 0.834 225 D CB -0.408 40.441 40.800 0.081 0.000 0.955 225 D HN 0.428 nan 8.370 nan 0.000 0.465 226 F N 0.134 120.093 119.950 0.015 0.000 2.102 226 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 226 F C 2.022 177.843 175.800 0.036 0.000 1.105 226 F CA 0.926 58.951 58.000 0.042 0.000 1.239 226 F CB -0.443 38.586 39.000 0.049 0.000 0.991 226 F HN 0.082 nan 8.300 nan 0.000 0.474 227 L N 1.011 122.403 121.223 0.282 0.000 2.012 227 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 227 L C 2.073 178.960 176.870 0.029 0.000 1.073 227 L CA 1.879 56.816 54.840 0.162 0.000 0.748 227 L CB -1.269 40.876 42.059 0.144 0.000 0.891 227 L HN 0.095 nan 8.230 nan 0.000 0.431 228 N N -0.119 118.596 118.700 0.024 0.000 2.104 228 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 228 N C 1.729 177.202 175.510 -0.061 0.000 1.024 228 N CA 1.402 54.443 53.050 -0.016 0.000 0.853 228 N CB -0.198 38.293 38.487 0.006 0.000 1.008 228 N HN 0.475 nan 8.380 nan 0.000 0.424 229 K N 0.638 120.981 120.400 -0.094 0.000 2.025 229 K HA 0.003 4.323 4.320 -0.001 0.000 0.207 229 K C 2.165 178.666 176.600 -0.165 0.000 1.049 229 K CA 0.831 57.030 56.287 -0.146 0.000 0.933 229 K CB -0.251 32.117 32.500 -0.220 0.000 0.714 229 K HN 0.203 nan 8.250 nan 0.000 0.438 230 M N 0.991 120.478 119.600 -0.189 0.000 2.106 230 M HA -0.196 4.283 4.480 -0.001 0.000 0.259 230 M C 2.217 178.441 176.300 -0.128 0.000 1.068 230 M CA 1.609 56.816 55.300 -0.155 0.000 1.100 230 M CB -0.431 32.108 32.600 -0.102 0.000 1.351 230 M HN 0.085 nan 8.290 nan 0.000 0.404 231 L N -0.581 120.561 121.223 -0.135 0.000 2.131 231 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 231 L C 2.555 179.361 176.870 -0.107 0.000 1.092 231 L CA 1.138 55.881 54.840 -0.161 0.000 0.759 231 L CB -0.657 41.270 42.059 -0.220 0.000 0.903 231 L HN 0.416 nan 8.230 nan 0.000 0.435 232 Q N 0.584 120.331 119.800 -0.088 0.000 2.112 232 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 232 Q C 0.973 176.938 176.000 -0.059 0.000 0.987 232 Q CA 1.680 57.443 55.803 -0.065 0.000 0.858 232 Q CB -0.101 28.598 28.738 -0.064 0.000 0.905 232 Q HN 0.699 nan 8.270 nan 0.000 0.420 233 N N -0.634 118.025 118.700 -0.068 0.000 2.380 233 N HA 0.160 4.899 4.740 -0.001 0.000 0.255 233 N C -0.412 175.068 175.510 -0.050 0.000 1.158 233 N CA 0.024 53.041 53.050 -0.054 0.000 0.878 233 N CB 0.541 38.996 38.487 -0.054 0.000 1.138 233 N HN 0.083 nan 8.380 nan 0.000 0.509 234 L N -0.478 120.713 121.223 -0.055 0.000 2.283 234 L HA 0.427 4.767 4.340 -0.001 0.000 0.259 234 L C -0.814 176.037 176.870 -0.032 0.000 1.027 234 L CA -0.796 54.017 54.840 -0.044 0.000 0.828 234 L CB 2.185 44.206 42.059 -0.062 0.000 1.380 234 L HN -0.087 nan 8.230 nan 0.000 0.425 235 D N 1.370 121.762 120.400 -0.014 0.000 2.656 235 D HA 0.357 4.997 4.640 -0.001 0.000 0.303 235 D C -0.968 175.344 176.300 0.021 0.000 1.199 235 D CA -0.063 53.939 54.000 0.002 0.000 0.797 235 D CB 0.874 41.676 40.800 0.003 0.000 1.170 235 D HN 0.264 nan 8.370 nan 0.000 0.509 236 V N -1.039 118.896 119.914 0.035 0.000 3.177 236 V HA 0.670 4.790 4.120 -0.001 0.000 0.319 236 V C 0.312 176.487 176.094 0.136 0.000 1.125 236 V CA -0.946 61.401 62.300 0.079 0.000 1.029 236 V CB 1.898 33.772 31.823 0.085 0.000 1.119 236 V HN 0.099 nan 8.190 nan 0.000 0.452 237 I N 1.953 122.620 120.570 0.162 0.000 2.312 237 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 237 I C 0.250 176.469 176.117 0.170 0.000 1.008 237 I CA -0.482 60.900 61.300 0.135 0.000 1.226 237 I CB 1.183 39.230 38.000 0.078 0.000 1.371 237 I HN 0.535 nan 8.210 nan 0.000 0.468 238 K N 6.303 126.784 120.400 0.135 0.000 2.383 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.286 238 K C -0.664 175.862 176.600 -0.123 0.000 1.051 238 K CA -0.217 56.044 56.287 -0.045 0.000 0.974 238 K CB 0.944 33.445 32.500 0.002 0.000 0.968 238 K HN 0.334 nan 8.250 nan 0.000 0.475 239 V N 8.200 128.003 119.914 -0.184 0.000 2.479 239 V HA 0.068 4.188 4.120 -0.001 0.000 0.281 239 V C -1.923 174.065 176.094 -0.177 0.000 1.031 239 V CA -1.455 60.784 62.300 -0.102 0.000 1.038 239 V CB 0.504 32.332 31.823 0.009 0.000 0.981 239 V HN 0.688 nan 8.190 nan 0.000 0.478 240 P HA 0.126 nan 4.420 nan 0.000 0.264 240 P C 0.397 177.422 177.300 -0.459 0.000 1.183 240 P CA 0.383 63.171 63.100 -0.520 0.000 0.763 240 P CB 0.049 31.309 31.700 -0.734 0.000 0.807 241 F N -1.755 118.149 119.950 -0.076 0.000 2.549 241 F HA -0.306 4.221 4.527 -0.001 0.000 0.616 241 F C 0.561 176.268 175.800 -0.154 0.000 0.500 241 F CA 0.582 58.530 58.000 -0.086 0.000 0.948 241 F CB -1.438 37.530 39.000 -0.053 0.000 1.754 241 F HN 0.183 nan 8.300 nan 0.000 0.260 242 L N 1.920 123.096 121.223 -0.079 0.000 2.334 242 L HA 0.455 4.795 4.340 -0.001 0.000 0.272 242 L C -1.902 174.614 176.870 -0.589 0.000 1.020 242 L CA -1.792 52.835 54.840 -0.355 0.000 0.812 242 L CB 1.088 42.963 42.059 -0.307 0.000 1.264 242 L HN -0.368 nan 8.230 nan 0.000 0.439 243 P HA 0.193 nan 4.420 nan 0.000 0.228 243 P C -1.036 175.897 177.300 -0.612 0.000 1.764 243 P CA 0.090 62.812 63.100 -0.632 0.000 0.929 243 P CB -0.330 31.145 31.700 -0.375 0.000 1.675 244 F N -0.001 119.730 119.950 -0.366 0.000 2.561 244 F HA 0.536 5.062 4.527 -0.001 0.000 0.321 244 F C 0.279 175.738 175.800 -0.569 0.000 1.065 244 F CA -1.570 56.273 58.000 -0.262 0.000 0.934 244 F CB 1.045 40.000 39.000 -0.075 0.000 1.215 244 F HN -0.135 nan 8.300 nan 0.000 0.471 245 Y N -0.249 120.203 120.300 0.253 0.000 2.512 245 Y HA 0.699 5.249 4.550 -0.001 0.000 0.348 245 Y C -0.737 175.233 175.900 0.118 0.000 0.990 245 Y CA -1.316 56.871 58.100 0.146 0.000 1.033 245 Y CB 2.049 40.580 38.460 0.118 0.000 1.259 245 Y HN 0.252 nan 8.280 nan 0.000 0.461 246 V N 2.360 122.406 119.914 0.219 0.000 2.417 246 V HA 0.645 4.765 4.120 -0.001 0.000 0.291 246 V C -0.402 175.760 176.094 0.113 0.000 1.024 246 V CA -0.616 61.763 62.300 0.132 0.000 0.861 246 V CB 1.611 33.486 31.823 0.086 0.000 0.985 246 V HN 0.930 nan 8.190 nan 0.000 0.436 247 T N 3.376 117.976 114.554 0.078 0.000 2.907 247 T HA 0.644 4.993 4.350 -0.001 0.000 0.290 247 T C -0.666 174.045 174.700 0.018 0.000 1.066 247 T CA -0.872 61.258 62.100 0.049 0.000 1.012 247 T CB 1.604 70.499 68.868 0.044 0.000 1.184 247 T HN 0.162 nan 8.240 nan 0.000 0.522 248 L N 1.201 122.431 121.223 0.012 0.000 2.426 248 L HA 0.188 4.527 4.340 -0.001 0.000 0.271 248 L C 1.630 178.486 176.870 -0.022 0.000 1.169 248 L CA -0.454 54.386 54.840 -0.000 0.000 0.836 248 L CB 0.156 42.219 42.059 0.006 0.000 1.112 248 L HN 1.011 nan 8.230 nan 0.000 0.465 249 c N 1.322 119.897 118.600 -0.041 0.000 2.446 249 c HA -0.068 4.502 4.570 -0.001 0.000 0.279 249 c C 1.852 175.914 174.090 -0.047 0.000 1.366 249 c CA 0.491 56.769 56.329 -0.085 0.000 1.763 249 c CB -1.067 41.386 42.510 -0.094 0.000 1.929 249 c HN 0.962 nan 8.230 nan 0.000 0.509 250 N N 1.256 119.946 118.700 -0.017 0.000 2.322 250 N HA -0.067 4.673 4.740 -0.001 0.000 0.194 250 N C -0.039 175.465 175.510 -0.009 0.000 1.126 250 N CA -0.080 52.963 53.050 -0.012 0.000 0.845 250 N CB -1.385 37.101 38.487 -0.002 0.000 0.976 250 N HN 0.615 nan 8.380 nan 0.000 0.475 251 N N 0.917 119.612 118.700 -0.008 0.000 2.347 251 N HA -0.115 4.625 4.740 -0.001 0.000 0.278 251 N C 0.971 176.480 175.510 -0.001 0.000 1.367 251 N CA 0.271 53.321 53.050 -0.001 0.000 0.898 251 N CB 0.487 38.978 38.487 0.005 0.000 1.203 251 N HN 0.402 nan 8.380 nan 0.000 0.491 252 S N 3.277 118.977 115.700 0.000 0.000 2.447 252 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 252 S C 1.451 176.054 174.600 0.004 0.000 1.006 252 S CA 0.667 58.868 58.200 0.001 0.000 0.957 252 S CB 0.069 63.270 63.200 0.001 0.000 0.773 252 S HN 0.605 nan 8.310 nan 0.000 0.507 253 K N 0.508 120.909 120.400 0.002 0.000 2.487 253 K HA 0.281 4.601 4.320 -0.001 0.000 0.192 253 K C -0.135 176.466 176.600 0.002 0.000 1.027 253 K CA -0.191 56.096 56.287 -0.001 0.000 1.054 253 K CB -0.206 32.291 32.500 -0.006 0.000 0.824 253 K HN 0.448 nan 8.250 nan 0.000 0.510 254 L N 3.145 124.378 121.223 0.017 0.000 2.426 254 L HA 0.118 4.458 4.340 -0.001 0.000 0.271 254 L C -1.913 174.986 176.870 0.049 0.000 1.169 254 L CA -1.731 53.138 54.840 0.047 0.000 0.836 254 L CB 0.226 42.327 42.059 0.070 0.000 1.112 254 L HN 0.031 nan 8.230 nan 0.000 0.465 255 P HA 0.107 nan 4.420 nan 0.000 0.279 255 P C -0.794 176.497 177.300 -0.015 0.000 1.239 255 P CA -0.369 62.688 63.100 -0.071 0.000 0.789 255 P CB 0.893 32.449 31.700 -0.239 0.000 0.933 256 T N 3.983 118.524 114.554 -0.022 0.000 2.733 256 T HA 0.338 4.688 4.350 -0.001 0.000 0.294 256 T C 0.132 174.797 174.700 -0.058 0.000 0.956 256 T CA -0.055 62.090 62.100 0.074 0.000 0.987 256 T CB -0.432 68.494 68.868 0.096 0.000 0.920 256 T HN 0.115 nan 8.240 nan 0.000 0.470 257 F N 2.627 122.626 119.950 0.082 0.000 2.529 257 F HA 0.204 4.731 4.527 -0.001 0.000 0.365 257 F C 1.374 177.008 175.800 -0.277 0.000 1.102 257 F CA 0.049 57.954 58.000 -0.158 0.000 1.271 257 F CB 0.544 39.507 39.000 -0.061 0.000 1.120 257 F HN 0.436 nan 8.300 nan 0.000 0.579 258 E N 3.025 122.938 120.200 -0.477 0.000 2.234 258 E HA 0.418 4.768 4.350 -0.001 0.000 0.266 258 E C -1.530 174.551 176.600 -0.866 0.000 0.877 258 E CA -0.753 55.323 56.400 -0.539 0.000 0.758 258 E CB 1.969 31.262 29.700 -0.677 0.000 1.170 258 E HN 0.373 nan 8.360 nan 0.000 0.415 259 F N 1.370 121.265 119.950 -0.092 0.000 2.553 259 F HA 0.241 4.767 4.527 -0.001 0.000 0.335 259 F C 0.227 176.051 175.800 0.039 0.000 1.148 259 F CA -0.685 57.292 58.000 -0.038 0.000 0.963 259 F CB 1.946 40.954 39.000 0.014 0.000 1.217 259 F HN 0.231 nan 8.300 nan 0.000 0.441 260 T N -0.669 114.000 114.554 0.192 0.000 2.912 260 T HA 0.873 5.223 4.350 -0.001 0.000 0.288 260 T C -0.184 174.578 174.700 0.103 0.000 1.030 260 T CA -0.610 61.554 62.100 0.106 0.000 1.020 260 T CB 2.022 70.970 68.868 0.134 0.000 1.056 260 T HN 0.577 nan 8.240 nan 0.000 0.480 261 S N 0.763 116.489 115.700 0.043 0.000 2.851 261 S HA 0.480 4.949 4.470 -0.001 0.000 0.313 261 S C 0.735 175.344 174.600 0.016 0.000 1.163 261 S CA -0.951 57.278 58.200 0.049 0.000 0.850 261 S CB 1.182 64.430 63.200 0.081 0.000 1.245 261 S HN 0.727 nan 8.310 nan 0.000 0.558 262 E N 0.569 120.781 120.200 0.020 0.000 2.110 262 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 262 E C 1.306 177.908 176.600 0.003 0.000 0.988 262 E CA 1.429 57.836 56.400 0.011 0.000 0.804 262 E CB -0.333 29.376 29.700 0.016 0.000 0.745 262 E HN 0.602 nan 8.360 nan 0.000 0.458 263 N N -0.673 118.035 118.700 0.013 0.000 2.333 263 N HA 0.031 4.771 4.740 -0.001 0.000 0.178 263 N C 0.327 175.815 175.510 -0.037 0.000 1.018 263 N CA 0.997 54.056 53.050 0.015 0.000 0.882 263 N CB 0.708 39.231 38.487 0.060 0.000 0.984 263 N HN 0.103 nan 8.380 nan 0.000 0.434 264 G N -0.973 107.755 108.800 -0.120 0.000 2.550 264 G HA2 0.411 4.371 3.960 -0.001 0.000 0.293 264 G HA3 0.411 4.371 3.960 -0.001 0.000 0.293 264 G C -1.851 172.730 174.900 -0.531 0.000 1.402 264 G CA -0.697 44.211 45.100 -0.322 0.000 0.784 264 G HN -0.053 nan 8.290 nan 0.000 0.482 265 K N 0.088 120.109 120.400 -0.631 0.000 2.426 265 K HA 0.621 4.941 4.320 -0.001 0.000 0.254 265 K C -1.696 174.552 176.600 -0.587 0.000 0.936 265 K CA -0.715 55.280 56.287 -0.487 0.000 0.801 265 K CB 1.482 33.882 32.500 -0.165 0.000 1.139 265 K HN 0.474 nan 8.250 nan 0.000 0.424 266 Y N 1.182 121.531 120.300 0.081 0.000 2.376 266 Y HA 0.302 4.852 4.550 -0.001 0.000 0.340 266 Y C 0.432 176.500 175.900 0.280 0.000 0.965 266 Y CA -0.853 57.310 58.100 0.104 0.000 1.078 266 Y CB 2.041 40.480 38.460 -0.035 0.000 1.193 266 Y HN 0.550 nan 8.280 nan 0.000 0.452 267 T N 0.419 115.254 114.554 0.469 0.000 2.932 267 T HA 0.786 5.135 4.350 -0.001 0.000 0.289 267 T C -1.481 173.496 174.700 0.461 0.000 1.039 267 T CA -0.863 61.470 62.100 0.389 0.000 1.024 267 T CB 1.952 70.960 68.868 0.235 0.000 1.090 267 T HN 0.473 nan 8.240 nan 0.000 0.496 268 L N 1.539 123.051 121.223 0.482 0.000 2.491 268 L HA 0.594 4.934 4.340 -0.001 0.000 0.267 268 L C -0.920 176.318 176.870 0.613 0.000 0.971 268 L CA -0.365 54.784 54.840 0.515 0.000 0.857 268 L CB 1.675 44.125 42.059 0.651 0.000 1.226 268 L HN 0.776 nan 8.230 nan 0.000 0.408 269 E N 5.188 125.695 120.200 0.511 0.000 2.314 269 E HA 0.421 4.771 4.350 -0.001 0.000 0.262 269 E C -1.853 174.845 176.600 0.164 0.000 1.093 269 E CA -1.641 54.980 56.400 0.367 0.000 0.908 269 E CB 0.468 30.329 29.700 0.268 0.000 1.091 269 E HN 0.342 nan 8.360 nan 0.000 0.425 270 P HA -0.263 nan 4.420 nan 0.000 0.217 270 P C 0.824 177.805 177.300 -0.532 0.000 1.148 270 P CA 1.547 64.197 63.100 -0.750 0.000 0.834 270 P CB 0.098 31.613 31.700 -0.308 0.000 0.783 271 E N -1.588 118.450 120.200 -0.269 0.000 2.265 271 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 271 E C 1.165 177.562 176.600 -0.339 0.000 0.996 271 E CA 1.136 57.363 56.400 -0.288 0.000 0.832 271 E CB -0.851 28.646 29.700 -0.338 0.000 0.756 271 E HN 0.302 nan 8.360 nan 0.000 0.491 272 Y N -0.140 120.112 120.300 -0.080 0.000 2.389 272 Y HA -0.022 4.528 4.550 -0.001 0.000 0.292 272 Y C 2.009 177.952 175.900 0.073 0.000 1.117 272 Y CA 1.027 59.136 58.100 0.015 0.000 1.195 272 Y CB -0.198 38.304 38.460 0.071 0.000 1.076 272 Y HN 0.244 nan 8.280 nan 0.000 0.548 273 Y N -1.431 119.033 120.300 0.272 0.000 2.503 273 Y HA 0.334 4.883 4.550 -0.001 0.000 0.278 273 Y C 0.398 176.382 175.900 0.140 0.000 1.111 273 Y CA -0.874 57.359 58.100 0.222 0.000 1.270 273 Y CB -0.888 37.749 38.460 0.295 0.000 1.063 273 Y HN -0.200 nan 8.280 nan 0.000 0.548 274 L N 2.697 123.864 121.223 -0.092 0.000 2.483 274 L HA 0.037 4.377 4.340 -0.001 0.000 0.276 274 L C 0.342 177.179 176.870 -0.054 0.000 1.213 274 L CA 0.433 55.234 54.840 -0.066 0.000 0.843 274 L CB 0.550 42.431 42.059 -0.295 0.000 1.107 274 L HN 0.328 nan 8.230 nan 0.000 0.487 275 Q N 3.075 122.849 119.800 -0.044 0.000 2.347 275 Q HA 0.188 4.528 4.340 -0.001 0.000 0.262 275 Q C -0.819 175.116 176.000 -0.109 0.000 0.980 275 Q CA -0.712 55.066 55.803 -0.040 0.000 0.867 275 Q CB 0.741 29.476 28.738 -0.006 0.000 1.242 275 Q HN 0.504 nan 8.270 nan 0.000 0.453 276 H N 4.753 123.787 119.070 -0.061 0.000 2.764 276 H HA 0.121 4.677 4.556 -0.001 0.000 0.341 276 H C 0.265 175.555 175.328 -0.064 0.000 1.072 276 H CA 0.420 56.430 56.048 -0.064 0.000 1.444 276 H CB 0.651 30.360 29.762 -0.088 0.000 1.458 276 H HN 0.601 nan 8.280 nan 0.000 0.572 277 I N 0.158 120.756 120.570 0.046 0.000 2.954 277 I HA 0.192 4.361 4.170 -0.001 0.000 0.312 277 I C 0.915 177.050 176.117 0.031 0.000 1.391 277 I CA -0.509 60.804 61.300 0.023 0.000 0.906 277 I CB 0.781 38.787 38.000 0.010 0.000 2.079 277 I HN 0.329 nan 8.210 nan 0.000 0.618 278 E N 2.756 122.980 120.200 0.039 0.000 2.118 278 E HA -0.257 4.093 4.350 -0.001 0.000 0.195 278 E C 1.613 178.220 176.600 0.013 0.000 0.992 278 E CA 2.236 58.653 56.400 0.027 0.000 0.804 278 E CB 0.110 29.814 29.700 0.006 0.000 0.741 278 E HN 0.823 nan 8.360 nan 0.000 0.458 279 D N -1.060 119.344 120.400 0.007 0.000 2.371 279 D HA -0.086 4.553 4.640 -0.001 0.000 0.221 279 D C 1.486 177.795 176.300 0.015 0.000 0.986 279 D CA 0.398 54.403 54.000 0.008 0.000 0.899 279 D CB -0.061 40.743 40.800 0.006 0.000 0.902 279 D HN 0.198 nan 8.370 nan 0.000 0.530 280 V N -0.579 119.346 119.914 0.018 0.000 2.949 280 V HA 0.408 4.528 4.120 -0.001 0.000 0.245 280 V C 1.259 177.366 176.094 0.020 0.000 1.086 280 V CA 0.954 63.267 62.300 0.021 0.000 1.097 280 V CB 0.307 32.145 31.823 0.024 0.000 0.762 280 V HN 0.520 nan 8.190 nan 0.000 0.470 281 G N 0.195 109.008 108.800 0.020 0.000 2.596 281 G HA2 0.482 4.442 3.960 -0.001 0.000 0.296 281 G HA3 0.482 4.442 3.960 -0.001 0.000 0.296 281 G C -3.495 171.418 174.900 0.022 0.000 1.513 281 G CA -0.859 44.253 45.100 0.020 0.000 0.851 281 G HN -0.111 nan 8.290 nan 0.000 0.548 282 P HA 0.333 nan 4.420 nan 0.000 0.271 282 P C 1.112 178.429 177.300 0.027 0.000 1.220 282 P CA 1.442 64.554 63.100 0.021 0.000 0.768 282 P CB 1.206 32.915 31.700 0.014 0.000 0.848 283 G N 1.362 110.187 108.800 0.042 0.000 2.168 283 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.263 283 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.263 283 G C -0.103 174.820 174.900 0.037 0.000 0.977 283 G CA -0.193 44.937 45.100 0.050 0.000 0.659 283 G HN 0.466 nan 8.290 nan 0.000 0.533 284 L N -0.132 121.112 121.223 0.034 0.000 2.399 284 L HA 0.812 5.151 4.340 -0.001 0.000 0.266 284 L C 0.598 177.455 176.870 -0.021 0.000 1.114 284 L CA -0.628 54.219 54.840 0.012 0.000 0.804 284 L CB 1.508 43.578 42.059 0.020 0.000 1.146 284 L HN 0.274 nan 8.230 nan 0.000 0.451 285 c N 2.649 121.223 118.600 -0.042 0.000 3.170 285 c HA 0.573 5.142 4.570 -0.001 0.000 0.319 285 c C -0.505 173.575 174.090 -0.016 0.000 1.260 285 c CA -1.231 55.040 56.329 -0.097 0.000 1.374 285 c CB 2.025 44.414 42.510 -0.201 0.000 1.739 285 c HN 0.615 nan 8.230 nan 0.000 0.479 286 M N 2.791 122.387 119.600 -0.008 0.000 2.233 286 M HA 0.237 4.717 4.480 -0.001 0.000 0.355 286 M C 1.122 177.490 176.300 0.113 0.000 1.191 286 M CA -0.177 55.157 55.300 0.058 0.000 1.101 286 M CB 0.596 33.208 32.600 0.019 0.000 1.592 286 M HN 0.724 nan 8.290 nan 0.000 0.461 287 L N 2.790 124.136 121.223 0.205 0.000 2.021 287 L HA -0.302 4.038 4.340 -0.001 0.000 0.215 287 L C 0.868 177.936 176.870 0.331 0.000 1.074 287 L CA 1.967 56.977 54.840 0.283 0.000 0.760 287 L CB -0.155 42.099 42.059 0.325 0.000 0.889 287 L HN 0.994 nan 8.230 nan 0.000 0.433 288 N N -0.910 117.951 118.700 0.267 0.000 2.741 288 N HA -0.231 4.509 4.740 -0.001 0.000 0.251 288 N C -0.505 175.154 175.510 0.247 0.000 1.112 288 N CA 0.676 53.866 53.050 0.233 0.000 0.750 288 N CB -1.364 37.253 38.487 0.216 0.000 1.119 288 N HN 0.377 nan 8.380 nan 0.000 0.561 289 I N 1.094 121.818 120.570 0.258 0.000 2.339 289 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 289 I C 0.079 176.346 176.117 0.250 0.000 0.994 289 I CA -0.659 60.770 61.300 0.215 0.000 1.191 289 I CB 1.129 39.262 38.000 0.222 0.000 1.343 289 I HN -0.025 nan 8.210 nan 0.000 0.458 290 I N 5.343 126.036 120.570 0.204 0.000 2.418 290 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 290 I C 0.689 176.898 176.117 0.153 0.000 1.008 290 I CA -0.297 61.135 61.300 0.220 0.000 1.104 290 I CB 1.576 39.704 38.000 0.214 0.000 1.264 290 I HN 0.589 nan 8.210 nan 0.000 0.438 291 G N 6.624 115.516 108.800 0.154 0.000 2.343 291 G HA2 0.379 4.338 3.960 -0.001 0.000 0.254 291 G HA3 0.379 4.338 3.960 -0.001 0.000 0.254 291 G C -0.893 174.049 174.900 0.069 0.000 1.277 291 G CA 0.010 45.170 45.100 0.099 0.000 0.909 291 G HN 0.462 nan 8.290 nan 0.000 0.502 292 L N 2.287 123.539 121.223 0.048 0.000 2.661 292 L HA 0.390 4.729 4.340 -0.001 0.000 0.263 292 L C -1.550 175.356 176.870 0.060 0.000 0.956 292 L CA -0.769 54.092 54.840 0.035 0.000 0.918 292 L CB 2.139 44.242 42.059 0.073 0.000 1.280 292 L HN 0.375 nan 8.230 nan 0.000 0.416 293 D N 4.560 124.958 120.400 -0.004 0.000 2.249 293 D HA 0.420 5.060 4.640 -0.001 0.000 0.246 293 D C -0.642 175.635 176.300 -0.037 0.000 1.114 293 D CA 0.438 54.459 54.000 0.034 0.000 0.854 293 D CB 1.113 41.919 40.800 0.009 0.000 1.132 293 D HN 0.214 nan 8.370 nan 0.000 0.461 294 F N 1.418 121.340 119.950 -0.047 0.000 2.509 294 F HA 0.301 4.828 4.527 -0.001 0.000 0.334 294 F C -0.983 174.805 175.800 -0.019 0.000 1.060 294 F CA -1.940 56.038 58.000 -0.036 0.000 0.997 294 F CB 0.610 39.577 39.000 -0.056 0.000 1.271 294 F HN 0.163 nan 8.300 nan 0.000 0.488 295 P HA -0.094 nan 4.420 nan 0.000 0.216 295 P C -0.237 177.127 177.300 0.106 0.000 1.150 295 P CA 1.165 64.330 63.100 0.107 0.000 0.837 295 P CB 0.095 31.848 31.700 0.090 0.000 0.786 296 V N 1.004 120.994 119.914 0.128 0.000 2.427 296 V HA 0.258 4.377 4.120 -0.001 0.000 0.286 296 V C -2.285 173.852 176.094 0.071 0.000 1.034 296 V CA -2.228 60.122 62.300 0.082 0.000 0.893 296 V CB 1.131 32.988 31.823 0.057 0.000 0.982 296 V HN -0.092 nan 8.190 nan 0.000 0.452 297 P HA 0.117 nan 4.420 nan 0.000 0.260 297 P C -0.421 176.863 177.300 -0.027 0.000 1.185 297 P CA 0.682 63.801 63.100 0.032 0.000 0.763 297 P CB 0.132 31.874 31.700 0.071 0.000 0.776 298 T N 3.561 118.025 114.554 -0.150 0.000 2.916 298 T HA 0.581 4.930 4.350 -0.001 0.000 0.305 298 T C -0.899 173.560 174.700 -0.401 0.000 1.119 298 T CA -0.202 61.721 62.100 -0.296 0.000 1.008 298 T CB 0.746 69.156 68.868 -0.762 0.000 1.129 298 T HN -0.038 nan 8.240 nan 0.000 0.480 299 F N 1.560 121.320 119.950 -0.317 0.000 2.495 299 F HA 0.631 5.158 4.527 -0.001 0.000 0.327 299 F C 0.070 175.661 175.800 -0.349 0.000 1.103 299 F CA -1.109 56.718 58.000 -0.289 0.000 0.949 299 F CB 1.290 40.123 39.000 -0.279 0.000 1.142 299 F HN 0.314 nan 8.300 nan 0.000 0.457 300 I N 4.807 125.302 120.570 -0.125 0.000 2.328 300 I HA 0.253 4.423 4.170 -0.001 0.000 0.287 300 I C -0.797 175.225 176.117 -0.158 0.000 1.012 300 I CA -0.474 60.740 61.300 -0.144 0.000 1.195 300 I CB 0.981 38.945 38.000 -0.059 0.000 1.350 300 I HN 0.344 nan 8.210 nan 0.000 0.464 301 L N 7.011 128.067 121.223 -0.279 0.000 2.334 301 L HA 0.384 4.723 4.340 -0.001 0.000 0.286 301 L C 1.027 177.830 176.870 -0.111 0.000 1.108 301 L CA -0.239 54.395 54.840 -0.345 0.000 0.875 301 L CB 0.079 41.604 42.059 -0.889 0.000 1.246 301 L HN 0.683 nan 8.230 nan 0.000 0.439 302 G N 1.094 109.891 108.800 -0.004 0.000 2.630 302 G HA2 0.070 4.029 3.960 -0.001 0.000 0.223 302 G HA3 0.070 4.029 3.960 -0.001 0.000 0.223 302 G C 0.343 175.311 174.900 0.114 0.000 1.434 302 G CA -0.208 44.924 45.100 0.052 0.000 1.057 302 G HN 0.496 nan 8.290 nan 0.000 0.570 303 D N 0.552 121.015 120.400 0.105 0.000 2.133 303 D HA -0.081 4.559 4.640 -0.001 0.000 0.195 303 D C -0.119 176.265 176.300 0.140 0.000 0.997 303 D CA 1.452 55.527 54.000 0.125 0.000 0.840 303 D CB -0.981 39.896 40.800 0.128 0.000 0.947 303 D HN 0.125 nan 8.370 nan 0.000 0.452 304 P HA -0.150 nan 4.420 nan 0.000 0.216 304 P C 1.415 178.843 177.300 0.213 0.000 1.153 304 P CA 0.822 64.058 63.100 0.226 0.000 0.858 304 P CB -0.093 31.782 31.700 0.292 0.000 0.789 305 F N -0.529 119.463 119.950 0.069 0.000 2.113 305 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 305 F C 2.100 177.930 175.800 0.049 0.000 1.103 305 F CA 1.578 59.609 58.000 0.052 0.000 1.248 305 F CB -0.548 38.431 39.000 -0.036 0.000 0.999 305 F HN -0.239 nan 8.300 nan 0.000 0.475 306 M N -0.568 119.120 119.600 0.146 0.000 2.562 306 M HA -0.048 4.432 4.480 -0.001 0.000 0.257 306 M C 1.951 178.221 176.300 -0.050 0.000 1.099 306 M CA 0.893 56.222 55.300 0.049 0.000 1.099 306 M CB -0.196 32.450 32.600 0.077 0.000 1.427 306 M HN 0.031 nan 8.290 nan 0.000 0.489 307 R N 0.181 120.653 120.500 -0.046 0.000 2.119 307 R HA -0.064 4.275 4.340 -0.001 0.000 0.222 307 R C 2.156 178.394 176.300 -0.104 0.000 1.088 307 R CA 0.956 57.027 56.100 -0.048 0.000 0.984 307 R CB -0.051 30.279 30.300 0.050 0.000 0.884 307 R HN 0.321 nan 8.270 nan 0.000 0.447 308 K N -0.307 119.900 120.400 -0.322 0.000 2.098 308 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 308 K C -0.322 175.874 176.600 -0.672 0.000 1.051 308 K CA 0.869 56.732 56.287 -0.707 0.000 0.957 308 K CB 0.302 31.970 32.500 -1.386 0.000 0.738 308 K HN -0.048 nan 8.250 nan 0.000 0.447 309 Y N 0.276 120.354 120.300 -0.370 0.000 2.334 309 Y HA 0.211 4.761 4.550 -0.001 0.000 0.336 309 Y C -0.472 175.381 175.900 -0.078 0.000 0.960 309 Y CA -1.569 56.361 58.100 -0.283 0.000 1.164 309 Y CB 0.741 38.831 38.460 -0.617 0.000 1.155 309 Y HN -0.055 nan 8.280 nan 0.000 0.478 310 F N 4.351 124.348 119.950 0.078 0.000 2.623 310 F HA 0.222 4.748 4.527 -0.000 0.000 0.383 310 F C 0.478 176.268 175.800 -0.017 0.000 1.077 310 F CA 0.022 58.085 58.000 0.105 0.000 1.268 310 F CB 0.329 39.447 39.000 0.197 0.000 1.053 310 F HN 0.513 nan 8.300 nan 0.000 0.571 311 T N 3.652 117.824 114.554 -0.637 0.000 2.893 311 T HA 0.738 5.087 4.350 -0.001 0.000 0.291 311 T C -1.042 173.056 174.700 -1.003 0.000 1.028 311 T CA -0.967 60.704 62.100 -0.715 0.000 0.995 311 T CB 1.560 70.160 68.868 -0.447 0.000 1.051 311 T HN 0.452 nan 8.240 nan 0.000 0.470 312 V N 2.534 121.831 119.914 -1.028 0.000 2.487 312 V HA 0.541 4.661 4.120 -0.001 0.000 0.298 312 V C -1.293 174.145 176.094 -1.093 0.000 1.028 312 V CA -0.842 60.970 62.300 -0.814 0.000 0.860 312 V CB 1.175 32.715 31.823 -0.471 0.000 0.991 312 V HN 0.894 nan 8.190 nan 0.000 0.427 313 F N 2.879 122.232 119.950 -0.994 0.000 2.347 313 F HA 0.465 4.992 4.527 -0.001 0.000 0.366 313 F C 0.196 175.388 175.800 -1.013 0.000 1.107 313 F CA -0.620 56.453 58.000 -1.545 0.000 1.058 313 F CB 1.308 38.589 39.000 -2.866 0.000 1.236 313 F HN 0.368 nan 8.300 nan 0.000 0.456 314 D N 3.102 123.326 120.400 -0.293 0.000 2.460 314 D HA 0.151 4.790 4.640 -0.001 0.000 0.232 314 D C 0.419 176.887 176.300 0.280 0.000 1.079 314 D CA -0.250 53.772 54.000 0.037 0.000 0.864 314 D CB 0.588 41.438 40.800 0.083 0.000 1.048 314 D HN 0.450 nan 8.370 nan 0.000 0.523 315 Y N 1.578 122.027 120.300 0.248 0.000 2.200 315 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 315 Y C 2.047 177.996 175.900 0.083 0.000 1.137 315 Y CA 0.778 58.903 58.100 0.042 0.000 1.163 315 Y CB 0.260 38.610 38.460 -0.183 0.000 0.988 315 Y HN 0.378 nan 8.280 nan 0.000 0.518 316 D N -0.131 120.439 120.400 0.285 0.000 2.123 316 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 316 D C 1.036 177.549 176.300 0.355 0.000 0.992 316 D CA 1.277 55.433 54.000 0.260 0.000 0.833 316 D CB -0.311 40.590 40.800 0.169 0.000 0.954 316 D HN 0.393 nan 8.370 nan 0.000 0.455 317 N N 0.079 118.953 118.700 0.289 0.000 2.230 317 N HA -0.036 4.703 4.740 -0.001 0.000 0.202 317 N C -0.463 175.266 175.510 0.366 0.000 1.119 317 N CA -0.014 53.184 53.050 0.248 0.000 0.851 317 N CB 0.144 38.652 38.487 0.036 0.000 0.990 317 N HN 0.366 nan 8.380 nan 0.000 0.497 318 H N 0.141 119.378 119.070 0.277 0.000 2.592 318 H HA -0.152 4.404 4.556 -0.001 0.000 0.323 318 H C -0.102 175.364 175.328 0.230 0.000 1.117 318 H CA 0.868 57.091 56.048 0.292 0.000 1.120 318 H CB -1.538 28.283 29.762 0.099 0.000 1.561 318 H HN 0.395 nan 8.280 nan 0.000 0.409 319 S N -1.507 114.437 115.700 0.407 0.000 2.643 319 S HA 0.695 5.165 4.470 -0.001 0.000 0.270 319 S C -0.710 174.060 174.600 0.284 0.000 1.166 319 S CA -0.723 57.662 58.200 0.308 0.000 0.815 319 S CB 3.226 66.555 63.200 0.215 0.000 1.139 319 S HN 0.090 nan 8.310 nan 0.000 0.472 320 V N 1.090 121.082 119.914 0.130 0.000 2.531 320 V HA 0.759 4.879 4.120 -0.001 0.000 0.301 320 V C 0.745 176.694 176.094 -0.240 0.000 1.034 320 V CA -0.033 62.150 62.300 -0.196 0.000 0.865 320 V CB 1.372 33.040 31.823 -0.258 0.000 0.995 320 V HN 1.241 nan 8.190 nan 0.000 0.424 321 G N 4.551 113.069 108.800 -0.471 0.000 2.400 321 G HA2 0.759 4.718 3.960 -0.001 0.000 0.301 321 G HA3 0.759 4.718 3.960 -0.001 0.000 0.301 321 G C -0.860 173.659 174.900 -0.635 0.000 1.154 321 G CA -0.417 44.196 45.100 -0.811 0.000 0.852 321 G HN 0.601 nan 8.290 nan 0.000 0.511 322 I N 0.855 121.114 120.570 -0.518 0.000 2.534 322 I HA 0.618 4.788 4.170 -0.001 0.000 0.288 322 I C -0.077 175.934 176.117 -0.177 0.000 1.077 322 I CA -0.749 60.328 61.300 -0.372 0.000 1.051 322 I CB 2.212 39.894 38.000 -0.530 0.000 1.234 322 I HN 0.675 nan 8.210 nan 0.000 0.425 323 A N 5.094 127.910 122.820 -0.007 0.000 2.572 323 A HA 0.706 5.025 4.320 -0.001 0.000 0.295 323 A C -1.441 176.365 177.584 0.370 0.000 1.072 323 A CA -0.624 51.501 52.037 0.147 0.000 0.691 323 A CB 1.644 20.600 19.000 -0.074 0.000 1.291 323 A HN 0.588 nan 8.150 nan 0.000 0.404 324 L N 1.847 123.274 121.223 0.340 0.000 2.534 324 L HA 0.450 4.790 4.340 -0.001 0.000 0.271 324 L C 0.934 177.926 176.870 0.202 0.000 1.178 324 L CA 0.820 55.764 54.840 0.174 0.000 0.907 324 L CB 0.270 42.397 42.059 0.113 0.000 1.164 324 L HN 0.950 nan 8.230 nan 0.000 0.482 325 A N 5.886 128.802 122.820 0.161 0.000 2.462 325 A HA 0.172 4.492 4.320 -0.001 0.000 0.243 325 A C 0.356 178.084 177.584 0.240 0.000 1.076 325 A CA -0.364 51.850 52.037 0.296 0.000 0.773 325 A CB -0.006 19.160 19.000 0.278 0.000 1.010 325 A HN 0.664 nan 8.150 nan 0.000 0.493 326 K N 1.791 122.351 120.400 0.267 0.000 2.451 326 K HA 0.015 4.335 4.320 -0.001 0.000 0.280 326 K C 0.783 177.515 176.600 0.220 0.000 1.020 326 K CA 0.049 56.425 56.287 0.148 0.000 1.008 326 K CB 0.758 33.258 32.500 -0.000 0.000 0.917 326 K HN 0.690 nan 8.250 nan 0.000 0.478 327 K N 1.626 122.122 120.400 0.161 0.000 2.211 327 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 327 K C 0.426 177.185 176.600 0.264 0.000 1.050 327 K CA 1.018 57.427 56.287 0.204 0.000 0.945 327 K CB 0.002 32.580 32.500 0.130 0.000 0.732 327 K HN 0.659 nan 8.250 nan 0.000 0.451 328 N N 0.157 118.951 118.700 0.157 0.000 2.367 328 N HA 0.220 4.959 4.740 -0.001 0.000 0.278 328 N C -0.724 174.802 175.510 0.026 0.000 1.117 328 N CA -0.595 52.540 53.050 0.142 0.000 0.867 328 N CB 1.639 40.209 38.487 0.138 0.000 1.649 328 N HN -0.176 nan 8.380 nan 0.000 0.479 329 L N 0.000 121.227 121.223 0.007 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 329 L CB 0.000 42.088 42.059 0.049 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502