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 3f9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNISLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP XXXXYVTLcN 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 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 2 S N 1.235 116.930 115.700 -0.007 0.000 2.561 2 S HA 0.103 4.592 4.470 0.033 0.000 0.225 2 S C 0.542 175.154 174.600 0.019 0.000 0.977 2 S CA 0.142 58.345 58.200 0.006 0.000 0.926 2 S CB -0.119 63.084 63.200 0.005 0.000 0.769 2 S HN 0.614 nan 8.310 nan 0.000 0.533 3 N N 1.847 120.562 118.700 0.026 0.000 2.483 3 N HA 0.320 5.080 4.740 0.033 0.000 0.285 3 N C -1.577 173.964 175.510 0.051 0.000 1.210 3 N CA -0.465 52.614 53.050 0.048 0.000 0.931 3 N CB 0.939 39.472 38.487 0.077 0.000 1.220 3 N HN 0.133 nan 8.380 nan 0.000 0.542 4 D N 0.441 120.876 120.400 0.058 0.000 2.396 4 D HA 0.182 4.842 4.640 0.033 0.000 0.225 4 D C -0.931 175.423 176.300 0.091 0.000 1.121 4 D CA -0.194 53.840 54.000 0.057 0.000 0.853 4 D CB -0.025 40.793 40.800 0.029 0.000 1.043 4 D HN 0.205 nan 8.370 nan 0.000 0.500 5 N N 3.967 122.741 118.700 0.124 0.000 2.421 5 N HA 0.323 5.082 4.740 0.033 0.000 0.285 5 N C -0.712 174.955 175.510 0.262 0.000 1.027 5 N CA -0.480 52.702 53.050 0.220 0.000 0.918 5 N CB 1.663 40.280 38.487 0.217 0.000 1.152 5 N HN 0.343 nan 8.380 nan 0.000 0.485 6 I N 1.260 121.995 120.570 0.276 0.000 2.382 6 I HA 0.131 4.320 4.170 0.033 0.000 0.286 6 I C 0.610 176.828 176.117 0.169 0.000 1.002 6 I CA -0.548 60.868 61.300 0.194 0.000 1.135 6 I CB 1.483 39.544 38.000 0.102 0.000 1.288 6 I HN 0.392 nan 8.210 nan 0.000 0.448 7 E N 6.292 126.526 120.200 0.057 0.000 2.392 7 E HA 0.375 4.745 4.350 0.033 0.000 0.264 7 E C -1.235 175.297 176.600 -0.113 0.000 1.024 7 E CA -0.195 56.032 56.400 -0.287 0.000 0.903 7 E CB 0.691 30.256 29.700 -0.225 0.000 0.963 7 E HN 0.476 nan 8.360 nan 0.000 0.432 8 L N 4.663 125.783 121.223 -0.173 0.000 2.346 8 L HA 0.495 4.854 4.340 0.033 0.000 0.276 8 L C -0.575 176.318 176.870 0.038 0.000 1.006 8 L CA -1.253 53.615 54.840 0.048 0.000 0.817 8 L CB 1.573 43.684 42.059 0.086 0.000 1.272 8 L HN 0.385 nan 8.230 nan 0.000 0.421 9 V N -1.532 118.466 119.914 0.141 0.000 2.555 9 V HA 0.522 4.662 4.120 0.033 0.000 0.302 9 V C -0.682 175.490 176.094 0.130 0.000 1.038 9 V CA -0.686 61.685 62.300 0.119 0.000 0.887 9 V CB 1.865 33.782 31.823 0.157 0.000 0.991 9 V HN 0.763 nan 8.190 nan 0.000 0.434 10 D N 2.800 123.254 120.400 0.090 0.000 2.304 10 D HA 0.413 5.073 4.640 0.033 0.000 0.247 10 D C -1.090 175.292 176.300 0.137 0.000 1.089 10 D CA -0.102 53.958 54.000 0.100 0.000 0.910 10 D CB 1.277 42.128 40.800 0.085 0.000 1.199 10 D HN 0.650 nan 8.370 nan 0.000 0.426 11 F N 3.088 122.990 119.950 -0.081 0.000 2.513 11 F HA 0.226 4.772 4.527 0.032 0.000 0.358 11 F C -0.049 175.739 175.800 -0.020 0.000 1.118 11 F CA -0.402 57.563 58.000 -0.058 0.000 1.037 11 F CB 0.559 39.420 39.000 -0.231 0.000 1.276 11 F HN 0.562 nan 8.300 nan 0.000 0.446 12 Q N 3.459 123.137 119.800 -0.203 0.000 2.436 12 Q HA -0.388 3.972 4.340 0.033 0.000 0.264 12 Q C 0.530 176.402 176.000 -0.214 0.000 1.093 12 Q CA 1.133 56.790 55.803 -0.243 0.000 0.994 12 Q CB -1.330 27.242 28.738 -0.277 0.000 1.434 12 Q HN 0.868 nan 8.270 nan 0.000 0.520 13 N N -0.898 117.728 118.700 -0.123 0.000 2.708 13 N HA -0.242 4.517 4.740 0.033 0.000 0.251 13 N C 0.176 175.683 175.510 -0.005 0.000 1.123 13 N CA 1.735 54.735 53.050 -0.084 0.000 0.739 13 N CB -0.986 37.355 38.487 -0.242 0.000 1.113 13 N HN 0.794 nan 8.380 nan 0.000 0.561 14 I N -5.776 114.826 120.570 0.053 0.000 4.471 14 I HA 0.393 4.583 4.170 0.033 0.000 0.326 14 I C 0.527 176.675 176.117 0.051 0.000 1.300 14 I CA -0.204 61.138 61.300 0.070 0.000 1.237 14 I CB 0.175 38.234 38.000 0.099 0.000 1.195 14 I HN -0.023 nan 8.210 nan 0.000 0.427 15 M N 1.107 120.731 119.600 0.040 0.000 2.683 15 M HA 0.543 5.042 4.480 0.033 0.000 0.274 15 M C -1.778 174.405 176.300 -0.194 0.000 1.272 15 M CA -0.753 54.445 55.300 -0.170 0.000 0.833 15 M CB 3.320 35.711 32.600 -0.349 0.000 1.708 15 M HN 0.138 nan 8.290 nan 0.000 0.463 16 F N -0.618 119.058 119.950 -0.458 0.000 2.608 16 F HA 0.796 5.342 4.527 0.031 0.000 0.309 16 F C -2.175 173.392 175.800 -0.388 0.000 1.103 16 F CA -1.048 56.711 58.000 -0.402 0.000 0.954 16 F CB 0.903 39.795 39.000 -0.179 0.000 1.267 16 F HN 0.482 nan 8.300 nan 0.000 0.444 17 Y N 0.830 121.241 120.300 0.186 0.000 2.598 17 Y HA 0.866 5.435 4.550 0.032 0.000 0.340 17 Y C 0.378 176.398 175.900 0.199 0.000 1.038 17 Y CA -1.571 56.582 58.100 0.089 0.000 1.100 17 Y CB 2.657 41.160 38.460 0.071 0.000 1.281 17 Y HN 1.020 nan 8.280 nan 0.000 0.488 18 G N 0.362 109.377 108.800 0.359 0.000 2.659 18 G HA2 0.480 4.460 3.960 0.033 0.000 0.296 18 G HA3 0.480 4.460 3.960 0.033 0.000 0.296 18 G C -2.034 173.021 174.900 0.259 0.000 1.369 18 G CA -0.708 44.556 45.100 0.272 0.000 0.937 18 G HN 0.427 nan 8.290 nan 0.000 0.485 19 D N -0.162 120.356 120.400 0.198 0.000 2.217 19 D HA 0.773 5.433 4.640 0.033 0.000 0.248 19 D C 0.185 176.617 176.300 0.221 0.000 1.008 19 D CA 0.140 54.259 54.000 0.198 0.000 0.914 19 D CB 2.137 42.990 40.800 0.088 0.000 1.182 19 D HN 0.714 nan 8.370 nan 0.000 0.451 20 A N 1.081 124.093 122.820 0.321 0.000 2.599 20 A HA 0.633 4.973 4.320 0.033 0.000 0.290 20 A C -1.301 176.474 177.584 0.319 0.000 1.101 20 A CA -0.739 51.439 52.037 0.235 0.000 0.674 20 A CB 1.386 20.427 19.000 0.069 0.000 1.277 20 A HN 0.382 nan 8.150 nan 0.000 0.419 21 E N -0.875 119.443 120.200 0.196 0.000 2.299 21 E HA 0.713 5.082 4.350 0.033 0.000 0.265 21 E C -1.195 175.511 176.600 0.177 0.000 0.911 21 E CA -0.675 55.864 56.400 0.232 0.000 0.789 21 E CB 2.240 32.008 29.700 0.113 0.000 1.246 21 E HN 0.509 nan 8.360 nan 0.000 0.427 22 V N 0.721 120.788 119.914 0.254 0.000 2.709 22 V HA 0.911 5.050 4.120 0.033 0.000 0.308 22 V C 0.053 176.287 176.094 0.234 0.000 1.062 22 V CA -0.160 62.176 62.300 0.060 0.000 0.901 22 V CB 1.523 33.142 31.823 -0.340 0.000 1.003 22 V HN 0.858 nan 8.190 nan 0.000 0.425 23 G N 3.662 112.594 108.800 0.220 0.000 2.629 23 G HA2 -0.037 3.943 3.960 0.033 0.000 0.686 23 G HA3 -0.037 3.943 3.960 0.033 0.000 0.686 23 G C 0.007 175.025 174.900 0.195 0.000 1.232 23 G CA -0.004 45.278 45.100 0.303 0.000 0.803 23 G HN 0.990 nan 8.290 nan 0.000 0.638 24 D N -0.020 120.488 120.400 0.181 0.000 2.264 24 D HA -0.117 4.543 4.640 0.033 0.000 0.208 24 D C 1.493 177.852 176.300 0.099 0.000 0.966 24 D CA 1.569 55.646 54.000 0.127 0.000 0.864 24 D CB -0.230 40.642 40.800 0.121 0.000 0.933 24 D HN 0.603 nan 8.370 nan 0.000 0.499 25 N N 0.309 119.071 118.700 0.104 0.000 2.268 25 N HA -0.098 4.662 4.740 0.033 0.000 0.204 25 N C -0.301 175.246 175.510 0.062 0.000 1.124 25 N CA -0.056 53.037 53.050 0.072 0.000 0.838 25 N CB -0.093 38.430 38.487 0.060 0.000 0.994 25 N HN -0.040 nan 8.380 nan 0.000 0.489 26 Q N 0.203 120.052 119.800 0.082 0.000 2.453 26 Q HA -0.198 4.162 4.340 0.033 0.000 0.330 26 Q C -0.928 175.093 176.000 0.036 0.000 1.417 26 Q CA 0.721 56.564 55.803 0.066 0.000 0.902 26 Q CB -2.508 26.251 28.738 0.035 0.000 1.154 26 Q HN 0.673 nan 8.270 nan 0.000 0.395 27 Q N 1.843 121.693 119.800 0.083 0.000 2.289 27 Q HA 0.216 4.576 4.340 0.033 0.000 0.273 27 Q C -1.815 174.043 176.000 -0.237 0.000 1.029 27 Q CA -1.118 54.657 55.803 -0.046 0.000 0.896 27 Q CB 0.505 29.320 28.738 0.127 0.000 1.182 27 Q HN 0.185 nan 8.270 nan 0.000 0.385 28 P HA 0.216 nan 4.420 nan 0.000 0.279 28 P C -1.111 175.550 177.300 -1.066 0.000 1.239 28 P CA 0.023 62.794 63.100 -0.548 0.000 0.789 28 P CB 0.658 32.075 31.700 -0.472 0.000 0.933 29 F N -0.796 118.980 119.950 -0.291 0.000 2.631 29 F HA 0.334 4.880 4.527 0.032 0.000 0.308 29 F C 0.280 175.781 175.800 -0.499 0.000 1.097 29 F CA -0.428 57.296 58.000 -0.461 0.000 0.952 29 F CB 1.932 40.542 39.000 -0.649 0.000 1.307 29 F HN 0.046 nan 8.300 nan 0.000 0.450 30 T N 2.588 116.933 114.554 -0.348 0.000 2.794 30 T HA 0.654 5.024 4.350 0.033 0.000 0.280 30 T C -1.146 173.261 174.700 -0.487 0.000 0.987 30 T CA -0.320 61.612 62.100 -0.279 0.000 0.993 30 T CB 0.373 69.102 68.868 -0.233 0.000 0.939 30 T HN 0.222 nan 8.240 nan 0.000 0.449 31 F N 1.597 121.515 119.950 -0.055 0.000 2.546 31 F HA 0.583 5.131 4.527 0.036 0.000 0.320 31 F C 0.294 176.038 175.800 -0.094 0.000 1.076 31 F CA -1.238 56.693 58.000 -0.114 0.000 0.928 31 F CB 1.216 40.135 39.000 -0.136 0.000 1.189 31 F HN 0.346 nan 8.300 nan 0.000 0.465 32 I N 3.293 123.841 120.570 -0.037 0.000 2.428 32 I HA 0.225 4.415 4.170 0.033 0.000 0.289 32 I C -0.738 175.274 176.117 -0.174 0.000 1.019 32 I CA -0.416 60.748 61.300 -0.227 0.000 1.351 32 I CB 0.962 38.642 38.000 -0.533 0.000 1.412 32 I HN 0.321 nan 8.210 nan 0.000 0.513 33 L N 6.107 127.183 121.223 -0.244 0.000 2.277 33 L HA 0.323 4.683 4.340 0.033 0.000 0.284 33 L C -0.679 176.121 176.870 -0.116 0.000 1.028 33 L CA -0.405 54.390 54.840 -0.075 0.000 0.835 33 L CB 0.831 43.022 42.059 0.221 0.000 1.215 33 L HN 0.479 nan 8.230 nan 0.000 0.425 34 D N 1.518 121.878 120.400 -0.067 0.000 2.454 34 D HA 0.124 4.783 4.640 0.033 0.000 0.225 34 D C 1.263 177.609 176.300 0.077 0.000 1.081 34 D CA -0.361 53.635 54.000 -0.005 0.000 0.864 34 D CB 1.497 42.326 40.800 0.047 0.000 1.040 34 D HN 0.557 nan 8.370 nan 0.000 0.517 35 T N -0.079 114.532 114.554 0.095 0.000 3.113 35 T HA 0.038 4.408 4.350 0.033 0.000 0.263 35 T C 1.647 176.566 174.700 0.365 0.000 1.143 35 T CA 0.482 62.714 62.100 0.220 0.000 1.090 35 T CB 0.076 68.978 68.868 0.056 0.000 0.922 35 T HN 0.312 nan 8.240 nan 0.000 0.521 36 G N 0.967 109.924 108.800 0.261 0.000 3.042 36 G HA2 0.372 4.351 3.960 0.033 0.000 0.212 36 G HA3 0.372 4.351 3.960 0.033 0.000 0.212 36 G C 0.444 175.423 174.900 0.132 0.000 1.166 36 G CA 0.161 45.419 45.100 0.264 0.000 0.767 36 G HN 0.758 nan 8.290 nan 0.000 0.546 37 S N -2.215 113.568 115.700 0.139 0.000 2.697 37 S HA 0.725 5.214 4.470 0.033 0.000 0.289 37 S C -0.027 174.635 174.600 0.104 0.000 1.149 37 S CA -0.091 58.165 58.200 0.095 0.000 0.850 37 S CB 2.002 65.320 63.200 0.195 0.000 1.151 37 S HN 0.566 nan 8.310 nan 0.000 0.491 38 A N 0.510 123.383 122.820 0.088 0.000 2.603 38 A HA 0.525 4.865 4.320 0.033 0.000 0.277 38 A C -0.226 177.441 177.584 0.138 0.000 1.158 38 A CA -0.464 51.637 52.037 0.107 0.000 0.962 38 A CB -0.631 18.420 19.000 0.085 0.000 1.189 38 A HN 0.720 nan 8.150 nan 0.000 0.552 39 N N -0.799 118.006 118.700 0.175 0.000 2.362 39 N HA 0.644 5.404 4.740 0.033 0.000 0.299 39 N C -1.113 174.550 175.510 0.255 0.000 1.170 39 N CA -0.495 52.693 53.050 0.230 0.000 0.825 39 N CB 2.074 40.711 38.487 0.250 0.000 1.299 39 N HN 0.195 nan 8.380 nan 0.000 0.502 40 L N 2.050 123.443 121.223 0.282 0.000 2.329 40 L HA 0.705 5.065 4.340 0.033 0.000 0.279 40 L C -1.519 175.551 176.870 0.333 0.000 1.014 40 L CA -0.518 54.433 54.840 0.184 0.000 0.814 40 L CB 0.564 42.718 42.059 0.158 0.000 1.257 40 L HN 0.654 nan 8.230 nan 0.000 0.424 41 W N 5.765 127.138 121.300 0.121 0.000 3.138 41 W HA 0.727 5.407 4.660 0.033 0.000 0.331 41 W C -2.015 174.542 176.519 0.063 0.000 1.166 41 W CA -1.096 56.308 57.345 0.099 0.000 1.212 41 W CB 0.884 30.359 29.460 0.025 0.000 1.399 41 W HN 0.620 nan 8.180 nan 0.000 0.514 42 V N -0.260 119.829 119.914 0.291 0.000 2.925 42 V HA 0.680 4.820 4.120 0.033 0.000 0.311 42 V C -2.620 173.619 176.094 0.242 0.000 1.104 42 V CA -2.803 59.475 62.300 -0.036 0.000 0.954 42 V CB 2.093 33.473 31.823 -0.739 0.000 1.022 42 V HN 0.399 nan 8.190 nan 0.000 0.427 43 P HA 0.217 nan 4.420 nan 0.000 0.276 43 P C -0.129 177.334 177.300 0.271 0.000 1.230 43 P CA 0.361 63.647 63.100 0.309 0.000 0.776 43 P CB 1.575 33.512 31.700 0.394 0.000 0.888 44 S N 1.442 117.263 115.700 0.201 0.000 2.632 44 S HA 0.157 4.646 4.470 0.033 0.000 0.271 44 S C 1.558 176.251 174.600 0.154 0.000 1.260 44 S CA -0.695 57.627 58.200 0.203 0.000 1.010 44 S CB 0.323 63.595 63.200 0.120 0.000 0.965 44 S HN 0.319 nan 8.310 nan 0.000 0.534 45 V N 2.188 122.168 119.914 0.110 0.000 3.078 45 V HA 0.093 4.232 4.120 0.033 0.000 0.265 45 V C 1.563 177.694 176.094 0.061 0.000 1.122 45 V CA 1.301 63.642 62.300 0.069 0.000 1.141 45 V CB -0.914 30.919 31.823 0.016 0.000 0.735 45 V HN 0.805 nan 8.190 nan 0.000 0.498 46 K N -0.215 120.231 120.400 0.078 0.000 2.444 46 K HA 0.197 4.536 4.320 0.033 0.000 0.193 46 K C 0.852 177.499 176.600 0.078 0.000 1.024 46 K CA 0.386 56.724 56.287 0.084 0.000 1.077 46 K CB 0.159 32.738 32.500 0.131 0.000 0.833 46 K HN 0.602 nan 8.250 nan 0.000 0.517 47 c N 2.432 121.078 118.600 0.077 0.000 2.566 47 c HA 0.161 4.750 4.570 0.033 0.000 0.393 47 c C 1.375 175.502 174.090 0.061 0.000 1.309 47 c CA -0.231 56.137 56.329 0.065 0.000 1.801 47 c CB -0.507 42.052 42.510 0.082 0.000 2.493 47 c HN 0.502 nan 8.230 nan 0.000 0.575 48 T N 1.617 116.200 114.554 0.048 0.000 3.293 48 T HA 0.249 4.618 4.350 0.033 0.000 0.276 48 T C 0.297 175.020 174.700 0.038 0.000 1.003 48 T CA -0.008 62.116 62.100 0.040 0.000 0.916 48 T CB -0.576 68.311 68.868 0.031 0.000 1.134 48 T HN 0.866 nan 8.240 nan 0.000 0.530 49 T N -1.347 113.237 114.554 0.050 0.000 2.899 49 T HA 0.709 5.078 4.350 0.033 0.000 0.284 49 T C 1.773 176.506 174.700 0.055 0.000 1.004 49 T CA -0.279 61.852 62.100 0.052 0.000 1.043 49 T CB 1.424 70.332 68.868 0.067 0.000 1.013 49 T HN 0.166 nan 8.240 nan 0.000 0.518 50 A N 1.696 124.542 122.820 0.044 0.000 1.940 50 A HA 0.101 4.440 4.320 0.033 0.000 0.219 50 A C 2.451 180.051 177.584 0.026 0.000 1.176 50 A CA 1.879 53.932 52.037 0.026 0.000 0.631 50 A CB -1.688 17.323 19.000 0.018 0.000 0.814 50 A HN 1.113 nan 8.150 nan 0.000 0.446 51 G N -1.103 107.742 108.800 0.075 0.000 2.442 51 G HA2 -0.263 3.716 3.960 0.033 0.000 0.219 51 G HA3 -0.263 3.716 3.960 0.033 0.000 0.219 51 G C 1.506 176.416 174.900 0.018 0.000 1.141 51 G CA 1.289 46.434 45.100 0.075 0.000 0.763 51 G HN 0.531 nan 8.290 nan 0.000 0.554 52 c N 0.453 119.131 118.600 0.131 0.000 2.432 52 c HA 0.171 4.760 4.570 0.033 0.000 0.282 52 c C 2.761 176.856 174.090 0.009 0.000 1.388 52 c CA 0.018 56.416 56.329 0.116 0.000 1.777 52 c CB -0.953 41.648 42.510 0.153 0.000 1.882 52 c HN 0.426 nan 8.230 nan 0.000 0.520 53 L N 1.084 122.298 121.223 -0.014 0.000 2.353 53 L HA -0.099 4.260 4.340 0.033 0.000 0.220 53 L C 2.436 179.254 176.870 -0.086 0.000 1.133 53 L CA 1.912 56.729 54.840 -0.038 0.000 0.798 53 L CB -0.867 41.174 42.059 -0.029 0.000 0.922 53 L HN 0.565 nan 8.230 nan 0.000 0.445 54 T N -4.861 109.612 114.554 -0.134 0.000 3.069 54 T HA 0.145 4.515 4.350 0.033 0.000 0.252 54 T C 0.773 175.311 174.700 -0.270 0.000 1.053 54 T CA -0.409 61.578 62.100 -0.189 0.000 0.964 54 T CB 0.312 69.060 68.868 -0.200 0.000 1.005 54 T HN -0.053 nan 8.240 nan 0.000 0.532 55 K N 1.417 121.672 120.400 -0.242 0.000 2.168 55 K HA 0.415 4.754 4.320 0.033 0.000 0.239 55 K C -0.769 175.694 176.600 -0.229 0.000 0.999 55 K CA -0.686 55.443 56.287 -0.264 0.000 0.900 55 K CB 0.574 32.989 32.500 -0.141 0.000 1.111 55 K HN 0.366 nan 8.250 nan 0.000 0.452 56 H N 0.232 119.264 119.070 -0.063 0.000 2.690 56 H HA 0.283 4.859 4.556 0.033 0.000 0.314 56 H C -0.196 175.214 175.328 0.136 0.000 1.069 56 H CA -0.106 55.880 56.048 -0.102 0.000 1.436 56 H CB 0.462 30.020 29.762 -0.342 0.000 1.462 56 H HN 0.116 nan 8.280 nan 0.000 0.511 57 L N 2.911 124.281 121.223 0.245 0.000 2.330 57 L HA 0.324 4.684 4.340 0.033 0.000 0.271 57 L C -0.631 176.545 176.870 0.510 0.000 1.013 57 L CA -1.161 53.908 54.840 0.381 0.000 0.816 57 L CB 1.318 43.494 42.059 0.196 0.000 1.287 57 L HN 0.605 nan 8.230 nan 0.000 0.435 58 Y N 1.234 121.787 120.300 0.423 0.000 2.326 58 Y HA 0.261 4.831 4.550 0.034 0.000 0.337 58 Y C -0.588 175.424 175.900 0.187 0.000 1.023 58 Y CA -0.386 57.949 58.100 0.391 0.000 1.143 58 Y CB 1.165 39.773 38.460 0.247 0.000 1.183 58 Y HN 0.451 nan 8.280 nan 0.000 0.485 59 D N 4.131 124.261 120.400 -0.450 0.000 2.464 59 D HA 0.096 4.756 4.640 0.033 0.000 0.243 59 D C 0.698 176.539 176.300 -0.765 0.000 1.104 59 D CA -0.043 53.665 54.000 -0.487 0.000 0.883 59 D CB 1.280 41.966 40.800 -0.189 0.000 1.050 59 D HN 0.732 nan 8.370 nan 0.000 0.524 60 S N 1.539 116.615 115.700 -1.040 0.000 2.419 60 S HA -0.208 4.282 4.470 0.033 0.000 0.233 60 S C 1.809 176.149 174.600 -0.434 0.000 1.016 60 S CA 1.218 58.866 58.200 -0.921 0.000 0.974 60 S CB -0.318 61.969 63.200 -1.521 0.000 0.786 60 S HN 0.382 nan 8.310 nan 0.000 0.492 61 S N 1.230 116.759 115.700 -0.285 0.000 2.515 61 S HA 0.127 4.617 4.470 0.033 0.000 0.231 61 S C 1.374 175.951 174.600 -0.038 0.000 0.987 61 S CA 0.113 58.257 58.200 -0.093 0.000 0.936 61 S CB -0.237 62.924 63.200 -0.065 0.000 0.766 61 S HN 0.361 nan 8.310 nan 0.000 0.528 62 K N 1.369 121.729 120.400 -0.066 0.000 2.387 62 K HA 0.315 4.654 4.320 0.033 0.000 0.198 62 K C 0.186 176.811 176.600 0.043 0.000 1.022 62 K CA 0.067 56.348 56.287 -0.010 0.000 1.128 62 K CB 0.493 32.980 32.500 -0.023 0.000 0.853 62 K HN 0.360 nan 8.250 nan 0.000 0.523 63 S N 0.492 116.238 115.700 0.077 0.000 2.552 63 S HA 0.320 4.810 4.470 0.033 0.000 0.314 63 S C 0.819 175.534 174.600 0.192 0.000 1.099 63 S CA -0.696 57.598 58.200 0.157 0.000 1.070 63 S CB 1.109 64.457 63.200 0.248 0.000 0.998 63 S HN 0.114 nan 8.310 nan 0.000 0.474 64 R N 1.707 122.298 120.500 0.152 0.000 2.115 64 R HA -0.049 4.311 4.340 0.033 0.000 0.230 64 R C 1.855 178.251 176.300 0.160 0.000 1.111 64 R CA 1.818 58.001 56.100 0.138 0.000 0.976 64 R CB -0.693 29.666 30.300 0.098 0.000 0.870 64 R HN 0.807 nan 8.270 nan 0.000 0.445 65 T N -2.113 112.549 114.554 0.180 0.000 3.160 65 T HA -0.098 4.271 4.350 0.033 0.000 0.257 65 T C 0.482 175.325 174.700 0.238 0.000 1.147 65 T CA -0.101 62.105 62.100 0.177 0.000 1.064 65 T CB -0.372 68.594 68.868 0.165 0.000 0.949 65 T HN 0.164 nan 8.240 nan 0.000 0.526 66 Y N 2.913 123.319 120.300 0.176 0.000 2.632 66 Y HA 0.274 4.843 4.550 0.032 0.000 0.329 66 Y C 0.238 176.228 175.900 0.149 0.000 1.174 66 Y CA -1.353 56.877 58.100 0.218 0.000 1.469 66 Y CB 0.229 38.834 38.460 0.242 0.000 1.242 66 Y HN 0.262 nan 8.280 nan 0.000 0.540 67 E N 7.296 127.245 120.200 -0.419 0.000 2.186 67 E HA 0.194 4.563 4.350 0.033 0.000 0.255 67 E C -0.980 175.197 176.600 -0.704 0.000 0.881 67 E CA -0.904 55.214 56.400 -0.471 0.000 0.752 67 E CB 0.634 30.231 29.700 -0.171 0.000 1.176 67 E HN 0.729 nan 8.360 nan 0.000 0.421 68 K N 3.759 123.666 120.400 -0.821 0.000 2.485 68 K HA -0.071 4.269 4.320 0.033 0.000 0.277 68 K C -0.204 176.297 176.600 -0.165 0.000 0.990 68 K CA 0.540 56.562 56.287 -0.442 0.000 0.994 68 K CB 0.757 33.134 32.500 -0.206 0.000 0.906 68 K HN 0.584 nan 8.250 nan 0.000 0.488 69 D N 1.673 122.061 120.400 -0.020 0.000 3.093 69 D HA 0.101 4.761 4.640 0.033 0.000 0.206 69 D C 0.820 177.143 176.300 0.039 0.000 1.512 69 D CA 1.121 55.130 54.000 0.015 0.000 1.420 69 D CB 0.110 40.950 40.800 0.065 0.000 1.166 69 D HN 0.785 nan 8.370 nan 0.000 0.285 70 G N 0.699 109.572 108.800 0.123 0.000 2.176 70 G HA2 -0.231 3.749 3.960 0.033 0.000 0.253 70 G HA3 -0.231 3.749 3.960 0.033 0.000 0.253 70 G C 0.371 175.313 174.900 0.071 0.000 0.979 70 G CA 0.778 45.856 45.100 -0.038 0.000 0.641 70 G HN 0.465 nan 8.290 nan 0.000 0.530 71 T N 3.336 117.993 114.554 0.171 0.000 2.829 71 T HA 0.345 4.714 4.350 0.033 0.000 0.293 71 T C 0.757 175.552 174.700 0.159 0.000 0.970 71 T CA 0.192 62.397 62.100 0.174 0.000 1.168 71 T CB 0.789 69.820 68.868 0.272 0.000 0.911 71 T HN 0.215 nan 8.240 nan 0.000 0.535 72 K N 2.529 122.977 120.400 0.081 0.000 2.448 72 K HA 0.375 4.714 4.320 0.033 0.000 0.278 72 K C -0.118 176.446 176.600 -0.060 0.000 1.009 72 K CA -0.151 56.154 56.287 0.031 0.000 0.995 72 K CB 0.934 33.443 32.500 0.014 0.000 0.917 72 K HN 0.418 nan 8.250 nan 0.000 0.481 73 V N 1.706 121.517 119.914 -0.171 0.000 3.077 73 V HA 0.323 4.463 4.120 0.033 0.000 0.299 73 V C -1.752 174.178 176.094 -0.273 0.000 1.276 73 V CA -0.679 61.455 62.300 -0.276 0.000 0.993 73 V CB 2.273 33.710 31.823 -0.643 0.000 1.076 73 V HN 0.934 nan 8.190 nan 0.000 0.434 74 E N 5.232 125.296 120.200 -0.226 0.000 2.272 74 E HA 0.701 5.071 4.350 0.033 0.000 0.269 74 E C -1.266 175.196 176.600 -0.231 0.000 0.877 74 E CA -1.031 55.232 56.400 -0.228 0.000 0.755 74 E CB 2.455 32.058 29.700 -0.161 0.000 1.192 74 E HN 0.573 nan 8.360 nan 0.000 0.422 75 M N 3.164 122.593 119.600 -0.284 0.000 2.383 75 M HA 0.425 4.925 4.480 0.033 0.000 0.325 75 M C -1.853 174.265 176.300 -0.304 0.000 1.092 75 M CA -0.571 54.554 55.300 -0.293 0.000 0.961 75 M CB 1.701 34.136 32.600 -0.275 0.000 1.672 75 M HN 0.533 nan 8.290 nan 0.000 0.438 76 N N 3.817 122.305 118.700 -0.353 0.000 2.361 76 N HA 0.534 5.294 4.740 0.033 0.000 0.302 76 N C -1.649 173.600 175.510 -0.435 0.000 1.074 76 N CA -0.185 52.720 53.050 -0.242 0.000 0.850 76 N CB 1.420 39.831 38.487 -0.127 0.000 1.228 76 N HN 0.606 nan 8.380 nan 0.000 0.491 77 Y N -1.002 119.342 120.300 0.074 0.000 2.669 77 Y HA 0.243 4.812 4.550 0.031 0.000 0.335 77 Y C 1.522 177.521 175.900 0.165 0.000 1.116 77 Y CA -0.994 57.198 58.100 0.154 0.000 1.081 77 Y CB 0.694 39.315 38.460 0.269 0.000 1.297 77 Y HN 0.081 nan 8.280 nan 0.000 0.484 78 V N 0.268 120.377 119.914 0.325 0.000 2.324 78 V HA -0.277 3.863 4.120 0.033 0.000 0.250 78 V C 1.591 177.803 176.094 0.196 0.000 1.060 78 V CA 2.664 65.084 62.300 0.200 0.000 1.042 78 V CB -0.814 31.106 31.823 0.161 0.000 0.650 78 V HN 0.852 nan 8.190 nan 0.000 0.450 79 S N -1.125 114.730 115.700 0.260 0.000 2.671 79 S HA 0.507 4.997 4.470 0.033 0.000 0.220 79 S C 0.630 175.370 174.600 0.233 0.000 0.951 79 S CA 0.355 58.650 58.200 0.158 0.000 0.932 79 S CB 0.365 63.566 63.200 0.003 0.000 0.777 79 S HN 1.058 nan 8.310 nan 0.000 0.508 80 G N -0.265 108.776 108.800 0.403 0.000 2.340 80 G HA2 0.332 4.312 3.960 0.033 0.000 0.282 80 G HA3 0.332 4.312 3.960 0.033 0.000 0.282 80 G C -1.264 173.862 174.900 0.378 0.000 1.312 80 G CA -0.476 44.880 45.100 0.427 0.000 0.942 80 G HN 0.308 nan 8.290 nan 0.000 0.495 81 T N -0.157 114.527 114.554 0.217 0.000 2.900 81 T HA 0.761 5.130 4.350 0.033 0.000 0.295 81 T C -0.342 174.237 174.700 -0.202 0.000 1.044 81 T CA 0.072 62.160 62.100 -0.020 0.000 0.995 81 T CB 1.699 70.542 68.868 -0.041 0.000 1.072 81 T HN 1.833 nan 8.240 nan 0.000 0.473 82 V N -0.025 119.640 119.914 -0.415 0.000 2.789 82 V HA 0.991 5.130 4.120 0.033 0.000 0.311 82 V C -0.393 175.420 176.094 -0.469 0.000 1.073 82 V CA -0.937 61.007 62.300 -0.594 0.000 0.921 82 V CB 1.698 32.800 31.823 -1.202 0.000 1.009 82 V HN 1.025 nan 8.190 nan 0.000 0.426 83 S N 2.107 117.584 115.700 -0.371 0.000 2.568 83 S HA 1.068 5.558 4.470 0.033 0.000 0.293 83 S C 0.009 174.443 174.600 -0.276 0.000 1.089 83 S CA 0.029 58.058 58.200 -0.286 0.000 0.945 83 S CB 1.859 64.953 63.200 -0.176 0.000 1.077 83 S HN 2.232 nan 8.310 nan 0.000 0.485 84 G N 0.560 109.209 108.800 -0.253 0.000 2.539 84 G HA2 0.546 4.525 3.960 0.033 0.000 0.138 84 G HA3 0.546 4.525 3.960 0.033 0.000 0.138 84 G C -1.617 173.189 174.900 -0.158 0.000 1.148 84 G CA -0.217 44.730 45.100 -0.255 0.000 1.057 84 G HN 1.464 nan 8.290 nan 0.000 0.511 85 F N -1.629 118.204 119.950 -0.195 0.000 2.668 85 F HA 0.811 5.358 4.527 0.033 0.000 0.309 85 F C -0.988 174.673 175.800 -0.232 0.000 1.117 85 F CA -1.905 55.970 58.000 -0.209 0.000 0.951 85 F CB 0.918 39.875 39.000 -0.071 0.000 1.323 85 F HN 0.420 nan 8.300 nan 0.000 0.451 86 F N 1.281 121.292 119.950 0.102 0.000 2.459 86 F HA 0.555 5.102 4.527 0.033 0.000 0.346 86 F C 0.670 176.452 175.800 -0.029 0.000 1.128 86 F CA 0.497 58.454 58.000 -0.073 0.000 1.268 86 F CB 1.224 40.176 39.000 -0.080 0.000 1.161 86 F HN 0.592 nan 8.300 nan 0.000 0.583 87 S N 1.540 117.158 115.700 -0.137 0.000 2.607 87 S HA 0.526 5.016 4.470 0.033 0.000 0.273 87 S C -1.353 172.953 174.600 -0.489 0.000 1.148 87 S CA -1.079 57.007 58.200 -0.191 0.000 0.833 87 S CB 2.391 65.531 63.200 -0.101 0.000 1.130 87 S HN 0.517 nan 8.310 nan 0.000 0.470 88 K N 1.066 121.393 120.400 -0.122 0.000 2.482 88 K HA 0.657 4.996 4.320 0.033 0.000 0.251 88 K C -2.075 174.729 176.600 0.340 0.000 0.936 88 K CA -0.400 55.919 56.287 0.053 0.000 0.791 88 K CB 1.519 34.006 32.500 -0.021 0.000 1.213 88 K HN 0.634 nan 8.250 nan 0.000 0.428 89 D N 2.312 123.016 120.400 0.507 0.000 2.692 89 D HA 0.171 4.831 4.640 0.033 0.000 0.290 89 D C -1.709 174.772 176.300 0.301 0.000 1.281 89 D CA -0.611 53.658 54.000 0.448 0.000 0.804 89 D CB 1.196 42.367 40.800 0.619 0.000 1.331 89 D HN 0.394 nan 8.370 nan 0.000 0.432 90 L N 1.372 122.728 121.223 0.222 0.000 2.418 90 L HA 0.363 4.722 4.340 0.033 0.000 0.274 90 L C -0.783 176.137 176.870 0.083 0.000 1.135 90 L CA 0.180 55.104 54.840 0.141 0.000 0.870 90 L CB 0.523 42.655 42.059 0.121 0.000 1.154 90 L HN 0.169 nan 8.230 nan 0.000 0.462 91 V N 4.540 124.480 119.914 0.043 0.000 2.417 91 V HA 0.468 4.607 4.120 0.033 0.000 0.291 91 V C 0.079 176.143 176.094 -0.050 0.000 1.024 91 V CA -0.536 61.737 62.300 -0.045 0.000 0.861 91 V CB 1.728 33.488 31.823 -0.105 0.000 0.985 91 V HN 0.832 nan 8.190 nan 0.000 0.436 92 T N 4.593 119.127 114.554 -0.033 0.000 2.770 92 T HA 0.588 4.958 4.350 0.033 0.000 0.283 92 T C -0.475 174.201 174.700 -0.041 0.000 0.988 92 T CA -0.373 61.714 62.100 -0.023 0.000 0.957 92 T CB 1.466 70.343 68.868 0.016 0.000 0.930 92 T HN 0.338 nan 8.240 nan 0.000 0.443 93 V N 3.549 123.425 119.914 -0.063 0.000 2.409 93 V HA 0.699 4.839 4.120 0.033 0.000 0.290 93 V C 1.009 177.087 176.094 -0.026 0.000 1.017 93 V CA 0.097 62.356 62.300 -0.068 0.000 0.841 93 V CB 0.622 32.360 31.823 -0.142 0.000 1.003 93 V HN 1.222 nan 8.190 nan 0.000 0.426 94 G N 5.894 114.700 108.800 0.011 0.000 2.591 94 G HA2 -0.358 3.621 3.960 0.033 0.000 0.298 94 G HA3 -0.358 3.621 3.960 0.033 0.000 0.298 94 G C 0.471 175.387 174.900 0.027 0.000 1.195 94 G CA 0.900 46.021 45.100 0.035 0.000 0.989 94 G HN 1.193 nan 8.290 nan 0.000 0.551 95 N N 0.517 119.232 118.700 0.025 0.000 2.235 95 N HA 0.420 5.180 4.740 0.033 0.000 0.209 95 N C 0.444 175.959 175.510 0.009 0.000 1.122 95 N CA 0.143 53.206 53.050 0.020 0.000 0.845 95 N CB 0.263 38.765 38.487 0.025 0.000 1.004 95 N HN 0.627 nan 8.380 nan 0.000 0.499 96 L N -0.203 121.018 121.223 -0.005 0.000 2.334 96 L HA 0.597 4.957 4.340 0.033 0.000 0.273 96 L C -0.350 176.505 176.870 -0.026 0.000 1.013 96 L CA -0.770 54.060 54.840 -0.016 0.000 0.816 96 L CB 1.939 43.979 42.059 -0.031 0.000 1.278 96 L HN -0.014 nan 8.230 nan 0.000 0.431 97 S N 2.969 118.658 115.700 -0.018 0.000 2.570 97 S HA 0.892 5.382 4.470 0.033 0.000 0.286 97 S C -1.079 173.515 174.600 -0.011 0.000 1.099 97 S CA -0.656 57.536 58.200 -0.013 0.000 0.913 97 S CB 2.547 65.754 63.200 0.011 0.000 1.085 97 S HN 0.558 nan 8.310 nan 0.000 0.480 98 L N -0.850 120.373 121.223 -0.001 0.000 2.700 98 L HA 0.630 4.990 4.340 0.033 0.000 0.255 98 L C -3.479 173.440 176.870 0.081 0.000 0.933 98 L CA -2.102 52.753 54.840 0.025 0.000 0.920 98 L CB 1.694 43.750 42.059 -0.005 0.000 1.472 98 L HN 0.310 nan 8.230 nan 0.000 0.426 99 P HA 0.279 nan 4.420 nan 0.000 0.271 99 P C -1.848 175.595 177.300 0.239 0.000 1.226 99 P CA 0.496 63.688 63.100 0.153 0.000 0.765 99 P CB 0.147 31.910 31.700 0.105 0.000 0.835 100 Y N 2.147 122.506 120.300 0.099 0.000 2.504 100 Y HA 0.368 4.938 4.550 0.034 0.000 0.344 100 Y C -0.207 175.819 175.900 0.210 0.000 1.023 100 Y CA -1.318 56.843 58.100 0.101 0.000 1.020 100 Y CB 2.029 40.523 38.460 0.057 0.000 1.282 100 Y HN 0.115 nan 8.280 nan 0.000 0.454 101 K N 6.045 126.189 120.400 -0.427 0.000 2.312 101 K HA 0.443 4.782 4.320 0.033 0.000 0.287 101 K C -1.515 174.965 176.600 -0.199 0.000 1.062 101 K CA -0.132 55.956 56.287 -0.332 0.000 0.934 101 K CB 0.195 32.414 32.500 -0.468 0.000 1.027 101 K HN 0.516 nan 8.250 nan 0.000 0.478 102 F N 2.230 122.181 119.950 0.002 0.000 2.675 102 F HA 0.552 5.098 4.527 0.032 0.000 0.324 102 F C -0.903 175.026 175.800 0.214 0.000 1.106 102 F CA -1.485 56.584 58.000 0.114 0.000 0.970 102 F CB 0.586 39.616 39.000 0.050 0.000 1.385 102 F HN 0.143 nan 8.300 nan 0.000 0.489 103 I N 1.453 122.186 120.570 0.271 0.000 2.315 103 I HA 0.243 4.432 4.170 0.033 0.000 0.291 103 I C -0.376 175.765 176.117 0.040 0.000 1.006 103 I CA -0.359 60.905 61.300 -0.061 0.000 1.265 103 I CB 1.397 39.317 38.000 -0.134 0.000 1.387 103 I HN 0.686 nan 8.210 nan 0.000 0.475 104 E N 6.348 126.381 120.200 -0.278 0.000 2.044 104 E HA 0.277 4.646 4.350 0.033 0.000 0.282 104 E C -1.054 175.302 176.600 -0.408 0.000 1.031 104 E CA -0.560 55.698 56.400 -0.236 0.000 0.824 104 E CB 1.073 30.483 29.700 -0.483 0.000 1.076 104 E HN 0.364 nan 8.360 nan 0.000 0.395 105 V N 7.003 126.821 119.914 -0.160 0.000 2.488 105 V HA 0.017 4.157 4.120 0.033 0.000 0.277 105 V C 1.054 177.050 176.094 -0.163 0.000 1.046 105 V CA -0.127 62.025 62.300 -0.247 0.000 0.986 105 V CB 1.086 32.705 31.823 -0.340 0.000 0.989 105 V HN 0.802 nan 8.190 nan 0.000 0.475 106 I N 1.898 122.363 120.570 -0.175 0.000 3.172 106 I HA 0.233 4.422 4.170 0.033 0.000 0.278 106 I C 0.716 176.800 176.117 -0.054 0.000 1.174 106 I CA 0.922 62.186 61.300 -0.061 0.000 1.445 106 I CB 0.072 38.078 38.000 0.010 0.000 1.175 106 I HN 0.585 nan 8.210 nan 0.000 0.447 107 D N 1.076 121.408 120.400 -0.113 0.000 2.593 107 D HA 0.254 4.913 4.640 0.033 0.000 0.251 107 D C 0.385 176.591 176.300 -0.156 0.000 1.140 107 D CA 0.147 54.091 54.000 -0.093 0.000 0.855 107 D CB 2.250 43.006 40.800 -0.072 0.000 1.267 107 D HN 0.085 nan 8.370 nan 0.000 0.532 108 T N 0.239 114.737 114.554 -0.093 0.000 3.040 108 T HA 0.104 4.474 4.350 0.033 0.000 0.266 108 T C 0.979 175.701 174.700 0.037 0.000 1.005 108 T CA -0.343 61.695 62.100 -0.103 0.000 0.906 108 T CB 0.031 68.828 68.868 -0.118 0.000 1.082 108 T HN 0.135 nan 8.240 nan 0.000 0.531 109 N N 2.015 120.733 118.700 0.030 0.000 2.519 109 N HA 0.040 4.799 4.740 0.033 0.000 0.186 109 N C 1.689 177.233 175.510 0.058 0.000 1.062 109 N CA 0.999 54.079 53.050 0.051 0.000 0.910 109 N CB -0.295 38.210 38.487 0.030 0.000 0.958 109 N HN 0.692 nan 8.380 nan 0.000 0.445 110 G N -1.901 106.931 108.800 0.054 0.000 3.284 110 G HA2 0.026 4.005 3.960 0.033 0.000 0.236 110 G HA3 0.026 4.005 3.960 0.033 0.000 0.236 110 G C 0.130 175.138 174.900 0.180 0.000 1.158 110 G CA -0.218 44.926 45.100 0.073 0.000 0.774 110 G HN 0.180 nan 8.290 nan 0.000 0.545 111 F N 1.141 121.074 119.950 -0.029 0.000 2.814 111 F HA 0.444 4.991 4.527 0.032 0.000 0.326 111 F C -0.101 175.743 175.800 0.074 0.000 1.159 111 F CA -1.013 56.988 58.000 0.002 0.000 1.234 111 F CB 0.568 39.504 39.000 -0.108 0.000 1.016 111 F HN -0.108 nan 8.300 nan 0.000 0.510 112 E N 1.213 121.444 120.200 0.051 0.000 2.222 112 E HA 0.361 4.731 4.350 0.033 0.000 0.267 112 E C -1.606 174.981 176.600 -0.023 0.000 0.963 112 E CA -1.584 54.819 56.400 0.006 0.000 0.837 112 E CB 0.894 30.623 29.700 0.048 0.000 1.183 112 E HN 0.045 nan 8.360 nan 0.000 0.403 113 P HA 0.049 nan 4.420 nan 0.000 0.249 113 P C 0.756 178.023 177.300 -0.054 0.000 1.229 113 P CA 0.368 63.454 63.100 -0.023 0.000 0.788 113 P CB 0.359 32.055 31.700 -0.008 0.000 1.072 114 T N -0.367 114.108 114.554 -0.131 0.000 2.635 114 T HA -0.239 4.131 4.350 0.033 0.000 0.267 114 T C 1.582 176.224 174.700 -0.097 0.000 1.040 114 T CA 1.434 63.440 62.100 -0.157 0.000 1.156 114 T CB -1.071 67.564 68.868 -0.388 0.000 0.863 114 T HN 0.183 nan 8.240 nan 0.000 0.430 115 Y N 1.302 121.406 120.300 -0.328 0.000 2.070 115 Y HA -0.244 4.325 4.550 0.032 0.000 0.280 115 Y C 2.915 178.667 175.900 -0.247 0.000 1.148 115 Y CA 1.507 59.450 58.100 -0.262 0.000 1.125 115 Y CB -0.301 38.163 38.460 0.007 0.000 0.975 115 Y HN 0.149 nan 8.280 nan 0.000 0.492 116 T N -0.029 114.455 114.554 -0.116 0.000 2.867 116 T HA -0.146 4.223 4.350 0.033 0.000 0.268 116 T C 1.721 176.330 174.700 -0.151 0.000 1.057 116 T CA 1.087 63.081 62.100 -0.177 0.000 1.136 116 T CB -0.431 68.396 68.868 -0.068 0.000 0.874 116 T HN 0.469 nan 8.240 nan 0.000 0.466 117 A N 0.831 123.599 122.820 -0.087 0.000 2.208 117 A HA 0.323 4.663 4.320 0.033 0.000 0.209 117 A C 1.263 178.849 177.584 0.003 0.000 1.161 117 A CA 0.082 52.107 52.037 -0.020 0.000 0.782 117 A CB 0.069 19.080 19.000 0.018 0.000 0.816 117 A HN 0.372 nan 8.150 nan 0.000 0.477 118 S N -1.730 113.898 115.700 -0.120 0.000 2.664 118 S HA 0.413 4.902 4.470 0.033 0.000 0.304 118 S C 0.785 175.180 174.600 -0.342 0.000 1.099 118 S CA -0.346 57.749 58.200 -0.175 0.000 1.003 118 S CB 1.664 64.877 63.200 0.022 0.000 1.092 118 S HN 0.232 nan 8.310 nan 0.000 0.525 119 T N 1.650 115.990 114.554 -0.357 0.000 3.065 119 T HA 0.173 4.542 4.350 0.033 0.000 0.252 119 T C 0.418 174.786 174.700 -0.553 0.000 1.099 119 T CA 0.246 62.151 62.100 -0.325 0.000 1.063 119 T CB -0.404 68.471 68.868 0.012 0.000 0.948 119 T HN 0.578 nan 8.240 nan 0.000 0.506 120 F N 1.110 120.591 119.950 -0.781 0.000 2.444 120 F HA 0.453 5.000 4.527 0.033 0.000 0.331 120 F C 0.751 176.318 175.800 -0.388 0.000 1.167 120 F CA -1.226 56.325 58.000 -0.748 0.000 1.262 120 F CB 0.546 39.127 39.000 -0.699 0.000 1.196 120 F HN -0.191 nan 8.300 nan 0.000 0.583 121 D N 0.758 120.996 120.400 -0.270 0.000 2.338 121 D HA 0.238 4.897 4.640 0.033 0.000 0.224 121 D C 0.870 177.092 176.300 -0.130 0.000 0.967 121 D CA 1.058 54.958 54.000 -0.166 0.000 0.896 121 D CB 0.538 41.318 40.800 -0.034 0.000 1.028 121 D HN 0.748 nan 8.370 nan 0.000 0.493 122 G N -0.211 108.330 108.800 -0.432 0.000 2.827 122 G HA2 0.648 4.627 3.960 0.033 0.000 0.296 122 G HA3 0.648 4.627 3.960 0.033 0.000 0.296 122 G C -1.488 173.032 174.900 -0.634 0.000 1.362 122 G CA -0.599 43.900 45.100 -1.001 0.000 0.809 122 G HN -0.015 nan 8.290 nan 0.000 0.522 123 I N 0.259 120.213 120.570 -1.026 0.000 2.545 123 I HA 0.446 4.635 4.170 0.033 0.000 0.292 123 I C -1.050 174.907 176.117 -0.267 0.000 1.040 123 I CA -0.667 60.344 61.300 -0.482 0.000 1.068 123 I CB 2.424 40.121 38.000 -0.506 0.000 1.251 123 I HN 0.286 nan 8.210 nan 0.000 0.424 124 L N 5.379 126.473 121.223 -0.215 0.000 2.294 124 L HA 0.672 5.031 4.340 0.033 0.000 0.283 124 L C 0.288 177.072 176.870 -0.143 0.000 1.015 124 L CA -0.277 54.374 54.840 -0.315 0.000 0.831 124 L CB 1.134 42.837 42.059 -0.594 0.000 1.217 124 L HN 0.732 nan 8.230 nan 0.000 0.420 125 G N 4.716 113.494 108.800 -0.036 0.000 2.432 125 G HA2 0.428 4.407 3.960 0.033 0.000 0.257 125 G HA3 0.428 4.407 3.960 0.033 0.000 0.257 125 G C -0.102 174.785 174.900 -0.020 0.000 1.238 125 G CA -0.410 44.711 45.100 0.034 0.000 0.838 125 G HN 0.710 nan 8.290 nan 0.000 0.547 126 L N 2.703 123.937 121.223 0.019 0.000 3.288 126 L HA 0.314 4.674 4.340 0.033 0.000 0.293 126 L C 1.329 178.433 176.870 0.391 0.000 1.294 126 L CA -0.399 54.434 54.840 -0.011 0.000 1.006 126 L CB 0.472 42.288 42.059 -0.404 0.000 1.407 126 L HN 0.678 nan 8.230 nan 0.000 0.592 127 G N -1.061 107.934 108.800 0.325 0.000 2.641 127 G HA2 0.314 4.294 3.960 0.033 0.000 0.239 127 G HA3 0.314 4.294 3.960 0.033 0.000 0.239 127 G C -1.492 173.510 174.900 0.171 0.000 1.402 127 G CA -0.384 44.918 45.100 0.337 0.000 1.046 127 G HN 0.010 nan 8.290 nan 0.000 0.565 128 W N -0.372 120.909 121.300 -0.031 0.000 2.448 128 W HA 0.520 5.199 4.660 0.032 0.000 0.339 128 W C 1.593 178.117 176.519 0.009 0.000 1.124 128 W CA -0.663 56.690 57.345 0.012 0.000 1.262 128 W CB 1.736 31.107 29.460 -0.148 0.000 1.251 128 W HN 0.593 nan 8.180 nan 0.000 0.597 129 K N 0.624 121.166 120.400 0.237 0.000 2.034 129 K HA -0.285 4.054 4.320 0.033 0.000 0.214 129 K C 0.986 177.650 176.600 0.107 0.000 1.051 129 K CA 2.495 58.860 56.287 0.130 0.000 0.931 129 K CB -0.154 32.410 32.500 0.108 0.000 0.715 129 K HN 0.479 nan 8.250 nan 0.000 0.446 130 D N 0.298 120.776 120.400 0.129 0.000 2.311 130 D HA -0.147 4.513 4.640 0.033 0.000 0.212 130 D C 1.356 177.680 176.300 0.041 0.000 0.972 130 D CA 0.611 54.655 54.000 0.073 0.000 0.887 130 D CB 0.049 40.889 40.800 0.066 0.000 0.915 130 D HN 0.173 nan 8.370 nan 0.000 0.497 131 L N -0.327 120.917 121.223 0.035 0.000 2.592 131 L HA 0.175 4.535 4.340 0.033 0.000 0.227 131 L C 0.614 177.474 176.870 -0.017 0.000 1.127 131 L CA 0.108 54.924 54.840 -0.041 0.000 0.884 131 L CB -0.148 41.823 42.059 -0.147 0.000 1.065 131 L HN -0.094 nan 8.230 nan 0.000 0.457 132 S N -1.120 114.595 115.700 0.025 0.000 2.730 132 S HA 0.590 5.080 4.470 0.033 0.000 0.284 132 S C -0.038 174.589 174.600 0.045 0.000 1.153 132 S CA -0.758 57.467 58.200 0.041 0.000 0.995 132 S CB 1.208 64.444 63.200 0.059 0.000 1.058 132 S HN 0.089 nan 8.310 nan 0.000 0.552 133 I N 0.751 121.374 120.570 0.089 0.000 2.412 133 I HA 0.558 4.747 4.170 0.033 0.000 0.296 133 I C 1.145 177.378 176.117 0.193 0.000 0.987 133 I CA -0.126 61.254 61.300 0.132 0.000 1.180 133 I CB 1.268 39.356 38.000 0.146 0.000 1.340 133 I HN 1.111 nan 8.210 nan 0.000 0.455 134 G N 3.523 112.381 108.800 0.097 0.000 2.141 134 G HA2 -0.281 3.699 3.960 0.033 0.000 0.242 134 G HA3 -0.281 3.699 3.960 0.033 0.000 0.242 134 G C 0.400 175.198 174.900 -0.170 0.000 0.982 134 G CA 0.060 45.095 45.100 -0.108 0.000 0.662 134 G HN 0.704 nan 8.290 nan 0.000 0.527 135 S N -2.003 113.654 115.700 -0.070 0.000 3.405 135 S HA -0.169 4.321 4.470 0.033 0.000 0.373 135 S C 0.510 175.049 174.600 -0.102 0.000 0.939 135 S CA 0.797 58.960 58.200 -0.062 0.000 1.295 135 S CB -1.108 62.059 63.200 -0.055 0.000 0.919 135 S HN 1.588 nan 8.310 nan 0.000 0.535 136 V N 2.059 121.913 119.914 -0.101 0.000 2.394 136 V HA 0.255 4.394 4.120 0.033 0.000 0.282 136 V C 0.724 176.796 176.094 -0.038 0.000 1.031 136 V CA -0.963 61.256 62.300 -0.136 0.000 0.881 136 V CB 1.332 33.028 31.823 -0.212 0.000 0.982 136 V HN 0.447 nan 8.190 nan 0.000 0.451 137 D N 5.818 126.203 120.400 -0.025 0.000 2.455 137 D HA 0.158 4.817 4.640 0.033 0.000 0.241 137 D C -2.277 174.054 176.300 0.052 0.000 1.138 137 D CA -0.699 53.300 54.000 -0.001 0.000 0.877 137 D CB 1.283 42.075 40.800 -0.013 0.000 1.187 137 D HN 0.322 nan 8.370 nan 0.000 0.451 138 P HA -0.016 nan 4.420 nan 0.000 0.266 138 P C 1.174 178.400 177.300 -0.123 0.000 1.193 138 P CA -0.029 63.017 63.100 -0.090 0.000 0.770 138 P CB 0.720 32.213 31.700 -0.345 0.000 0.836 139 I N 3.224 123.680 120.570 -0.190 0.000 2.208 139 I HA -0.247 3.942 4.170 0.033 0.000 0.245 139 I C 1.538 177.472 176.117 -0.304 0.000 1.097 139 I CA 1.737 62.771 61.300 -0.444 0.000 1.363 139 I CB 0.052 37.627 38.000 -0.708 0.000 1.051 139 I HN 0.072 nan 8.210 nan 0.000 0.413 140 V N 0.289 120.048 119.914 -0.257 0.000 2.427 140 V HA -0.228 3.912 4.120 0.033 0.000 0.248 140 V C 2.413 178.371 176.094 -0.226 0.000 1.051 140 V CA 1.548 63.748 62.300 -0.166 0.000 1.048 140 V CB -0.284 31.570 31.823 0.050 0.000 0.666 140 V HN 0.327 nan 8.190 nan 0.000 0.456 141 V N -0.378 119.286 119.914 -0.417 0.000 2.343 141 V HA -0.202 3.937 4.120 0.033 0.000 0.247 141 V C 2.620 178.607 176.094 -0.178 0.000 1.051 141 V CA 1.788 63.864 62.300 -0.373 0.000 1.036 141 V CB -0.568 30.960 31.823 -0.491 0.000 0.654 141 V HN 0.532 nan 8.190 nan 0.000 0.451 142 E N 0.151 120.267 120.200 -0.139 0.000 2.038 142 E HA -0.199 4.170 4.350 0.033 0.000 0.195 142 E C 2.251 178.813 176.600 -0.063 0.000 1.000 142 E CA 1.334 57.697 56.400 -0.062 0.000 0.803 142 E CB -0.409 29.288 29.700 -0.004 0.000 0.750 142 E HN 0.515 nan 8.360 nan 0.000 0.448 143 L N 0.831 121.999 121.223 -0.091 0.000 2.081 143 L HA -0.235 4.125 4.340 0.033 0.000 0.212 143 L C 2.563 179.409 176.870 -0.040 0.000 1.080 143 L CA 1.283 56.083 54.840 -0.066 0.000 0.754 143 L CB -0.437 41.575 42.059 -0.079 0.000 0.893 143 L HN 0.056 nan 8.230 nan 0.000 0.433 144 K N 0.506 120.879 120.400 -0.046 0.000 2.057 144 K HA -0.139 4.200 4.320 0.033 0.000 0.206 144 K C 1.812 178.403 176.600 -0.016 0.000 1.050 144 K CA 1.464 57.738 56.287 -0.022 0.000 0.935 144 K CB -0.227 32.259 32.500 -0.023 0.000 0.715 144 K HN 0.207 nan 8.250 nan 0.000 0.439 145 N N 0.850 119.535 118.700 -0.025 0.000 2.289 145 N HA -0.125 4.635 4.740 0.033 0.000 0.184 145 N C 1.081 176.587 175.510 -0.006 0.000 1.016 145 N CA 1.015 54.058 53.050 -0.013 0.000 0.872 145 N CB -0.030 38.448 38.487 -0.016 0.000 0.973 145 N HN 0.461 nan 8.380 nan 0.000 0.433 146 Q N 0.582 120.376 119.800 -0.009 0.000 2.365 146 Q HA 0.154 4.514 4.340 0.033 0.000 0.203 146 Q C -0.427 175.572 176.000 -0.001 0.000 0.929 146 Q CA -0.197 55.604 55.803 -0.003 0.000 0.948 146 Q CB 0.076 28.812 28.738 -0.004 0.000 1.043 146 Q HN 0.264 nan 8.270 nan 0.000 0.505 147 N N 0.690 119.390 118.700 -0.001 0.000 2.747 147 N HA -0.201 4.559 4.740 0.033 0.000 0.249 147 N C -0.001 175.510 175.510 0.003 0.000 1.107 147 N CA 0.968 54.020 53.050 0.003 0.000 0.707 147 N CB -0.856 37.635 38.487 0.006 0.000 1.054 147 N HN 0.415 nan 8.380 nan 0.000 0.555 148 K N 0.082 120.481 120.400 -0.002 0.000 2.379 148 K HA 0.209 4.548 4.320 0.033 0.000 0.194 148 K C 1.123 177.724 176.600 0.003 0.000 1.031 148 K CA 0.651 56.937 56.287 -0.002 0.000 1.037 148 K CB 0.457 32.951 32.500 -0.010 0.000 0.824 148 K HN 0.492 nan 8.250 nan 0.000 0.516 149 I N -3.178 117.396 120.570 0.006 0.000 2.865 149 I HA 0.333 4.523 4.170 0.033 0.000 0.302 149 I C 0.589 176.720 176.117 0.024 0.000 1.140 149 I CA -0.846 60.464 61.300 0.017 0.000 1.021 149 I CB 2.303 40.316 38.000 0.021 0.000 1.233 149 I HN -0.304 nan 8.210 nan 0.000 0.427 150 E N 3.098 123.317 120.200 0.032 0.000 2.150 150 E HA -0.024 4.345 4.350 0.033 0.000 0.193 150 E C -0.441 176.184 176.600 0.042 0.000 0.985 150 E CA 1.544 57.965 56.400 0.034 0.000 0.814 150 E CB 0.102 29.824 29.700 0.037 0.000 0.752 150 E HN 0.822 nan 8.360 nan 0.000 0.466 151 N N -1.715 117.017 118.700 0.054 0.000 2.329 151 N HA 0.521 5.280 4.740 0.033 0.000 0.282 151 N C -1.587 173.972 175.510 0.083 0.000 1.198 151 N CA -0.113 52.977 53.050 0.067 0.000 0.790 151 N CB 1.994 40.527 38.487 0.077 0.000 1.579 151 N HN 0.005 nan 8.380 nan 0.000 0.475 152 A N 1.271 124.149 122.820 0.096 0.000 3.056 152 A HA 0.521 4.860 4.320 0.033 0.000 0.274 152 A C -0.766 176.978 177.584 0.267 0.000 1.661 152 A CA 0.059 52.174 52.037 0.131 0.000 1.363 152 A CB -1.310 17.734 19.000 0.074 0.000 1.139 152 A HN 0.539 nan 8.150 nan 0.000 0.598 153 L N -1.502 119.859 121.223 0.229 0.000 2.540 153 L HA 1.018 5.377 4.340 0.033 0.000 0.256 153 L C -0.858 176.128 176.870 0.193 0.000 1.001 153 L CA -1.192 53.747 54.840 0.166 0.000 0.843 153 L CB 1.110 43.207 42.059 0.063 0.000 1.436 153 L HN 0.390 nan 8.230 nan 0.000 0.410 154 F N -1.763 118.191 119.950 0.007 0.000 2.626 154 F HA 0.979 5.524 4.527 0.030 0.000 0.311 154 F C -0.496 175.237 175.800 -0.112 0.000 1.088 154 F CA -0.171 57.777 58.000 -0.086 0.000 0.949 154 F CB 1.745 40.633 39.000 -0.187 0.000 1.322 154 F HN 0.846 nan 8.300 nan 0.000 0.461 155 T N -1.040 113.508 114.554 -0.010 0.000 2.906 155 T HA 0.722 5.092 4.350 0.033 0.000 0.295 155 T C -1.548 173.026 174.700 -0.209 0.000 1.061 155 T CA -0.680 61.315 62.100 -0.175 0.000 1.000 155 T CB 1.781 70.579 68.868 -0.116 0.000 1.103 155 T HN 0.615 nan 8.240 nan 0.000 0.486 156 F N 1.888 121.773 119.950 -0.108 0.000 2.477 156 F HA 0.514 5.064 4.527 0.039 0.000 0.335 156 F C -0.996 174.805 175.800 0.001 0.000 1.130 156 F CA -1.078 56.906 58.000 -0.026 0.000 0.948 156 F CB 1.892 40.911 39.000 0.031 0.000 1.154 156 F HN 0.733 nan 8.300 nan 0.000 0.439 157 Y N 6.206 126.590 120.300 0.139 0.000 2.575 157 Y HA 0.511 5.080 4.550 0.032 0.000 0.326 157 Y C -1.064 174.888 175.900 0.087 0.000 0.979 157 Y CA -1.031 57.158 58.100 0.149 0.000 1.286 157 Y CB 0.364 38.732 38.460 -0.153 0.000 1.093 157 Y HN 0.380 nan 8.280 nan 0.000 0.501 158 L N 7.874 128.941 121.223 -0.260 0.000 2.439 158 L HA 0.312 4.672 4.340 0.033 0.000 0.269 158 L C -1.906 174.742 176.870 -0.370 0.000 1.179 158 L CA -1.847 52.742 54.840 -0.419 0.000 0.828 158 L CB 0.613 42.393 42.059 -0.465 0.000 1.106 158 L HN 0.465 nan 8.230 nan 0.000 0.467 159 P HA 0.131 nan 4.420 nan 0.000 0.274 159 P C -0.963 176.148 177.300 -0.315 0.000 1.237 159 P CA -0.265 62.702 63.100 -0.221 0.000 0.793 159 P CB 1.465 33.092 31.700 -0.122 0.000 0.977 160 V N 2.338 121.939 119.914 -0.522 0.000 2.444 160 V HA 0.144 4.283 4.120 0.033 0.000 0.294 160 V C 0.339 176.302 176.094 -0.219 0.000 1.022 160 V CA -0.738 61.339 62.300 -0.373 0.000 0.850 160 V CB 0.540 32.066 31.823 -0.496 0.000 0.992 160 V HN 0.650 nan 8.190 nan 0.000 0.426 161 H N 4.926 123.905 119.070 -0.153 0.000 3.195 161 H HA -0.015 4.560 4.556 0.032 0.000 0.302 161 H C 0.717 175.992 175.328 -0.089 0.000 0.950 161 H CA 1.708 57.698 56.048 -0.096 0.000 1.398 161 H CB 0.133 29.861 29.762 -0.057 0.000 1.377 161 H HN 0.814 nan 8.280 nan 0.000 0.572 162 D N 2.816 122.910 120.400 -0.509 0.000 2.983 162 D HA -0.203 4.457 4.640 0.033 0.000 0.225 162 D C 0.489 176.697 176.300 -0.154 0.000 1.174 162 D CA 1.181 54.983 54.000 -0.331 0.000 0.831 162 D CB -0.277 40.349 40.800 -0.290 0.000 1.104 162 D HN 0.623 nan 8.370 nan 0.000 0.421 163 K N -1.262 119.049 120.400 -0.148 0.000 2.625 163 K HA 0.150 4.490 4.320 0.033 0.000 0.202 163 K C 0.616 177.234 176.600 0.030 0.000 1.412 163 K CA 0.887 57.130 56.287 -0.074 0.000 0.989 163 K CB 0.652 33.080 32.500 -0.121 0.000 1.682 163 K HN 0.562 nan 8.250 nan 0.000 0.496 164 H N -1.694 117.385 119.070 0.015 0.000 3.024 164 H HA 0.357 4.933 4.556 0.033 0.000 0.324 164 H C -0.483 174.866 175.328 0.036 0.000 1.347 164 H CA -0.827 55.256 56.048 0.057 0.000 1.182 164 H CB 0.394 30.236 29.762 0.133 0.000 1.889 164 H HN 0.047 nan 8.280 nan 0.000 0.528 165 T N -0.807 113.905 114.554 0.264 0.000 2.770 165 T HA 0.685 5.055 4.350 0.033 0.000 0.281 165 T C 0.757 175.596 174.700 0.231 0.000 0.981 165 T CA -0.072 62.102 62.100 0.123 0.000 0.955 165 T CB 1.148 70.016 68.868 0.000 0.000 1.060 165 T HN 1.029 nan 8.240 nan 0.000 0.531 166 G N -0.973 107.819 108.800 -0.013 0.000 3.042 166 G HA2 0.699 4.678 3.960 0.033 0.000 0.278 166 G HA3 0.699 4.678 3.960 0.033 0.000 0.278 166 G C -1.822 172.937 174.900 -0.235 0.000 1.371 166 G CA -1.096 44.041 45.100 0.062 0.000 1.009 166 G HN 0.600 nan 8.290 nan 0.000 0.523 167 F N -0.997 119.078 119.950 0.209 0.000 2.596 167 F HA 0.473 5.021 4.527 0.034 0.000 0.311 167 F C -0.620 175.185 175.800 0.007 0.000 1.116 167 F CA -0.699 57.367 58.000 0.111 0.000 0.957 167 F CB 2.547 41.599 39.000 0.087 0.000 1.250 167 F HN 0.402 nan 8.300 nan 0.000 0.444 168 L N 2.865 124.187 121.223 0.165 0.000 2.287 168 L HA 0.758 5.118 4.340 0.033 0.000 0.287 168 L C -0.617 176.260 176.870 0.011 0.000 1.022 168 L CA 0.194 54.964 54.840 -0.117 0.000 0.814 168 L CB 1.307 43.261 42.059 -0.174 0.000 1.217 168 L HN 0.579 nan 8.230 nan 0.000 0.420 169 T N 6.615 121.162 114.554 -0.011 0.000 2.792 169 T HA 0.613 4.983 4.350 0.033 0.000 0.280 169 T C -0.187 174.568 174.700 0.091 0.000 0.990 169 T CA -0.146 62.019 62.100 0.110 0.000 0.960 169 T CB 0.878 69.890 68.868 0.241 0.000 0.939 169 T HN 0.461 nan 8.240 nan 0.000 0.439 170 I N 2.150 122.768 120.570 0.080 0.000 2.404 170 I HA 0.564 4.753 4.170 0.033 0.000 0.293 170 I C 1.217 177.387 176.117 0.089 0.000 0.992 170 I CA -0.179 61.172 61.300 0.085 0.000 1.149 170 I CB 1.572 39.581 38.000 0.015 0.000 1.315 170 I HN 0.923 nan 8.210 nan 0.000 0.446 171 G N 4.119 112.983 108.800 0.106 0.000 2.279 171 G HA2 -0.112 3.868 3.960 0.033 0.000 0.223 171 G HA3 -0.112 3.868 3.960 0.033 0.000 0.223 171 G C 0.248 175.204 174.900 0.095 0.000 1.015 171 G CA -0.225 44.927 45.100 0.087 0.000 0.621 171 G HN 1.154 nan 8.290 nan 0.000 0.506 172 G N -0.894 107.976 108.800 0.117 0.000 2.623 172 G HA2 0.619 4.598 3.960 0.033 0.000 0.290 172 G HA3 0.619 4.598 3.960 0.033 0.000 0.290 172 G C -1.217 173.796 174.900 0.187 0.000 1.437 172 G CA -0.603 44.574 45.100 0.128 0.000 0.798 172 G HN 0.699 nan 8.290 nan 0.000 0.488 173 I N 0.968 121.661 120.570 0.206 0.000 2.331 173 I HA 0.295 4.485 4.170 0.033 0.000 0.292 173 I C -0.243 176.032 176.117 0.264 0.000 0.998 173 I CA -0.378 61.110 61.300 0.313 0.000 1.267 173 I CB 1.570 39.761 38.000 0.317 0.000 1.386 173 I HN 0.357 nan 8.210 nan 0.000 0.476 174 E N 6.157 126.540 120.200 0.305 0.000 2.129 174 E HA 0.199 4.568 4.350 0.033 0.000 0.268 174 E C -0.008 176.508 176.600 -0.140 0.000 0.900 174 E CA -0.421 55.983 56.400 0.006 0.000 0.755 174 E CB 1.688 31.272 29.700 -0.194 0.000 1.117 174 E HN 0.551 nan 8.360 nan 0.000 0.410 175 E N 2.083 122.142 120.200 -0.236 0.000 2.333 175 E HA -0.216 4.153 4.350 0.033 0.000 0.198 175 E C 1.766 177.915 176.600 -0.751 0.000 1.007 175 E CA 0.740 56.789 56.400 -0.586 0.000 0.845 175 E CB -0.051 29.382 29.700 -0.445 0.000 0.766 175 E HN 0.424 nan 8.360 nan 0.000 0.507 176 R N 0.125 120.217 120.500 -0.679 0.000 2.241 176 R HA -0.106 4.254 4.340 0.033 0.000 0.224 176 R C 1.551 177.393 176.300 -0.763 0.000 1.101 176 R CA 1.229 56.903 56.100 -0.710 0.000 0.995 176 R CB -0.508 29.328 30.300 -0.773 0.000 0.870 176 R HN 0.146 nan 8.270 nan 0.000 0.463 177 F N 0.149 119.712 119.950 -0.646 0.000 2.615 177 F HA 0.142 4.685 4.527 0.026 0.000 0.297 177 F C 0.494 175.984 175.800 -0.517 0.000 1.124 177 F CA -0.359 57.174 58.000 -0.778 0.000 1.451 177 F CB 0.203 38.616 39.000 -0.978 0.000 1.103 177 F HN 0.042 nan 8.300 nan 0.000 0.569 178 Y N -0.486 119.580 120.300 -0.389 0.000 2.644 178 Y HA 0.639 5.205 4.550 0.027 0.000 0.338 178 Y C -0.845 174.996 175.900 -0.099 0.000 1.119 178 Y CA -2.059 55.932 58.100 -0.183 0.000 1.060 178 Y CB 0.729 39.093 38.460 -0.159 0.000 1.294 178 Y HN 0.002 nan 8.280 nan 0.000 0.472 179 E N 0.856 121.155 120.200 0.165 0.000 2.392 179 E HA 0.694 5.064 4.350 0.033 0.000 0.269 179 E C -0.103 176.629 176.600 0.220 0.000 0.924 179 E CA -1.043 55.405 56.400 0.080 0.000 0.784 179 E CB 2.217 31.931 29.700 0.024 0.000 1.292 179 E HN 1.539 nan 8.360 nan 0.000 0.447 180 G N 1.160 110.052 108.800 0.152 0.000 2.741 180 G HA2 -0.149 3.830 3.960 0.033 0.000 0.222 180 G HA3 -0.149 3.830 3.960 0.033 0.000 0.222 180 G C -2.506 172.528 174.900 0.222 0.000 1.364 180 G CA -0.381 44.817 45.100 0.162 0.000 0.866 180 G HN 0.700 nan 8.290 nan 0.000 0.555 181 P HA 0.510 nan 4.420 nan 0.000 0.278 181 P C -0.677 176.697 177.300 0.123 0.000 1.238 181 P CA -0.481 62.714 63.100 0.158 0.000 0.794 181 P CB 1.559 33.324 31.700 0.108 0.000 0.955 182 L N 2.751 124.013 121.223 0.065 0.000 2.265 182 L HA 0.417 4.776 4.340 0.033 0.000 0.289 182 L C -0.495 176.338 176.870 -0.062 0.000 1.033 182 L CA 0.296 55.055 54.840 -0.135 0.000 0.814 182 L CB 0.659 42.554 42.059 -0.272 0.000 1.203 182 L HN 0.302 nan 8.230 nan 0.000 0.423 183 T N 4.588 119.089 114.554 -0.090 0.000 2.823 183 T HA 0.477 4.846 4.350 0.033 0.000 0.279 183 T C -0.899 173.712 174.700 -0.149 0.000 0.998 183 T CA -0.092 62.011 62.100 0.005 0.000 0.994 183 T CB 0.673 69.620 68.868 0.132 0.000 0.960 183 T HN 0.286 nan 8.240 nan 0.000 0.448 184 Y N 1.656 121.966 120.300 0.015 0.000 2.342 184 Y HA 0.445 5.018 4.550 0.038 0.000 0.334 184 Y C 0.791 176.697 175.900 0.009 0.000 1.067 184 Y CA -0.809 57.282 58.100 -0.015 0.000 1.128 184 Y CB 1.117 39.572 38.460 -0.008 0.000 1.200 184 Y HN 0.437 nan 8.280 nan 0.000 0.464 185 E N 2.381 122.645 120.200 0.106 0.000 2.191 185 E HA 0.221 4.591 4.350 0.033 0.000 0.263 185 E C -1.032 175.623 176.600 0.092 0.000 0.881 185 E CA -1.212 55.233 56.400 0.075 0.000 0.757 185 E CB 2.239 31.940 29.700 0.001 0.000 1.147 185 E HN 0.365 nan 8.360 nan 0.000 0.414 186 K N 2.407 122.861 120.400 0.091 0.000 2.382 186 K HA 0.189 4.528 4.320 0.033 0.000 0.275 186 K C -0.181 176.461 176.600 0.070 0.000 1.009 186 K CA -0.185 56.156 56.287 0.090 0.000 0.970 186 K CB 0.375 32.911 32.500 0.059 0.000 0.934 186 K HN 0.436 nan 8.250 nan 0.000 0.479 187 L N 3.743 125.017 121.223 0.084 0.000 2.439 187 L HA 0.116 4.475 4.340 0.033 0.000 0.269 187 L C 1.026 177.892 176.870 -0.007 0.000 1.179 187 L CA -0.169 54.699 54.840 0.046 0.000 0.828 187 L CB 0.472 42.532 42.059 0.002 0.000 1.106 187 L HN 0.852 nan 8.230 nan 0.000 0.467 188 N N -0.670 118.043 118.700 0.022 0.000 2.236 188 N HA 0.064 4.823 4.740 0.033 0.000 0.196 188 N C -0.442 175.018 175.510 -0.084 0.000 1.114 188 N CA -0.071 52.984 53.050 0.008 0.000 0.859 188 N CB 0.325 38.871 38.487 0.099 0.000 0.982 188 N HN 0.583 nan 8.380 nan 0.000 0.493 189 H N -1.535 117.445 119.070 -0.150 0.000 3.085 189 H HA 0.298 4.873 4.556 0.032 0.000 0.356 189 H C -1.296 173.798 175.328 -0.389 0.000 1.178 189 H CA -0.772 55.158 56.048 -0.197 0.000 1.214 189 H CB 1.373 31.065 29.762 -0.117 0.000 1.881 189 H HN -0.074 nan 8.280 nan 0.000 0.538 190 D N 2.212 122.389 120.400 -0.371 0.000 2.706 190 D HA 0.069 4.728 4.640 0.033 0.000 0.236 190 D C 0.544 176.429 176.300 -0.692 0.000 1.231 190 D CA 0.340 53.847 54.000 -0.823 0.000 0.828 190 D CB 0.471 40.935 40.800 -0.559 0.000 1.015 190 D HN 0.262 nan 8.370 nan 0.000 0.484 191 L N -0.892 120.081 121.223 -0.417 0.000 2.675 191 L HA 0.295 4.655 4.340 0.033 0.000 0.178 191 L C -0.301 176.443 176.870 -0.209 0.000 1.135 191 L CA 0.741 55.480 54.840 -0.168 0.000 0.855 191 L CB 0.061 42.158 42.059 0.064 0.000 1.235 191 L HN -0.164 nan 8.230 nan 0.000 0.499 192 Y N -2.224 117.970 120.300 -0.177 0.000 2.568 192 Y HA 0.298 4.867 4.550 0.033 0.000 0.327 192 Y C -0.848 174.982 175.900 -0.115 0.000 1.163 192 Y CA -0.577 57.489 58.100 -0.056 0.000 1.219 192 Y CB 0.660 39.133 38.460 0.023 0.000 1.308 192 Y HN -0.022 nan 8.280 nan 0.000 0.503 193 W N 2.315 123.854 121.300 0.399 0.000 1.664 193 W HA 0.339 5.014 4.660 0.024 0.000 0.428 193 W C -0.156 176.454 176.519 0.153 0.000 0.726 193 W CA -0.224 57.311 57.345 0.317 0.000 1.774 193 W CB 0.003 29.728 29.460 0.441 0.000 1.801 193 W HN 0.233 nan 8.180 nan 0.000 0.243 194 Q N 3.712 123.639 119.800 0.213 0.000 2.316 194 Q HA 0.636 4.995 4.340 0.033 0.000 0.264 194 Q C -0.303 175.722 176.000 0.041 0.000 0.987 194 Q CA -0.631 55.213 55.803 0.069 0.000 0.852 194 Q CB 1.376 30.102 28.738 -0.021 0.000 1.287 194 Q HN 0.535 nan 8.270 nan 0.000 0.448 195 I N -0.841 119.717 120.570 -0.019 0.000 3.145 195 I HA 0.632 4.822 4.170 0.033 0.000 0.313 195 I C -0.834 175.259 176.117 -0.041 0.000 1.122 195 I CA -1.027 60.261 61.300 -0.021 0.000 0.987 195 I CB 2.528 40.500 38.000 -0.046 0.000 1.236 195 I HN 0.347 nan 8.210 nan 0.000 0.453 196 T N 4.137 118.684 114.554 -0.012 0.000 2.767 196 T HA 0.740 5.110 4.350 0.033 0.000 0.284 196 T C -0.396 174.314 174.700 0.017 0.000 0.973 196 T CA -0.354 61.747 62.100 0.002 0.000 0.996 196 T CB 0.910 69.790 68.868 0.019 0.000 0.927 196 T HN 0.372 nan 8.240 nan 0.000 0.456 197 L N 2.407 123.647 121.223 0.029 0.000 2.466 197 L HA 0.475 4.835 4.340 0.033 0.000 0.258 197 L C -0.834 176.096 176.870 0.100 0.000 0.973 197 L CA -1.252 53.634 54.840 0.077 0.000 0.826 197 L CB 2.413 44.517 42.059 0.076 0.000 1.372 197 L HN 0.470 nan 8.230 nan 0.000 0.409 198 D N 1.850 122.315 120.400 0.108 0.000 2.255 198 D HA 0.548 5.207 4.640 0.033 0.000 0.249 198 D C -0.339 175.950 176.300 -0.018 0.000 1.078 198 D CA 0.030 54.060 54.000 0.051 0.000 0.896 198 D CB 2.227 43.100 40.800 0.123 0.000 1.194 198 D HN 0.568 nan 8.370 nan 0.000 0.429 199 A N 2.998 125.686 122.820 -0.219 0.000 2.355 199 A HA 0.586 4.926 4.320 0.033 0.000 0.317 199 A C -0.930 176.356 177.584 -0.496 0.000 1.094 199 A CA -0.684 51.129 52.037 -0.373 0.000 0.764 199 A CB 1.269 19.991 19.000 -0.464 0.000 1.230 199 A HN 0.630 nan 8.150 nan 0.000 0.448 200 H N 1.937 120.950 119.070 -0.094 0.000 2.877 200 H HA 0.383 4.958 4.556 0.032 0.000 0.347 200 H C -0.220 175.070 175.328 -0.063 0.000 1.042 200 H CA -0.435 55.610 56.048 -0.005 0.000 1.276 200 H CB 1.909 31.648 29.762 -0.038 0.000 1.681 200 H HN 0.335 nan 8.280 nan 0.000 0.521 201 V N 1.679 121.626 119.914 0.056 0.000 2.840 201 V HA 0.198 4.338 4.120 0.033 0.000 0.234 201 V C 1.493 177.522 176.094 -0.109 0.000 1.159 201 V CA 1.343 63.570 62.300 -0.121 0.000 1.194 201 V CB 0.391 32.097 31.823 -0.194 0.000 0.971 201 V HN 0.822 nan 8.190 nan 0.000 0.494 202 G N -0.595 108.143 108.800 -0.104 0.000 2.542 202 G HA2 0.111 4.090 3.960 0.033 0.000 0.208 202 G HA3 0.111 4.090 3.960 0.033 0.000 0.208 202 G C 0.610 175.477 174.900 -0.054 0.000 1.976 202 G CA 0.325 45.377 45.100 -0.081 0.000 0.722 202 G HN 0.302 nan 8.290 nan 0.000 0.798 203 N N 0.039 118.695 118.700 -0.073 0.000 2.322 203 N HA 0.148 4.907 4.740 0.033 0.000 0.181 203 N C 0.007 175.477 175.510 -0.067 0.000 1.088 203 N CA 0.039 53.058 53.050 -0.050 0.000 0.885 203 N CB 0.994 39.451 38.487 -0.051 0.000 1.013 203 N HN 0.166 nan 8.380 nan 0.000 0.472 204 I N 1.153 121.633 120.570 -0.150 0.000 2.529 204 I HA 0.064 4.253 4.170 0.033 0.000 0.284 204 I C 0.489 176.509 176.117 -0.162 0.000 1.082 204 I CA 0.415 61.559 61.300 -0.260 0.000 1.406 204 I CB 0.948 38.593 38.000 -0.591 0.000 1.405 204 I HN -0.191 nan 8.210 nan 0.000 0.548 205 S N 5.306 120.960 115.700 -0.078 0.000 2.618 205 S HA 0.836 5.326 4.470 0.033 0.000 0.277 205 S C -1.488 173.161 174.600 0.082 0.000 1.138 205 S CA -0.601 57.594 58.200 -0.008 0.000 0.844 205 S CB 2.170 65.412 63.200 0.070 0.000 1.127 205 S HN 0.402 nan 8.310 nan 0.000 0.474 206 L N 2.197 123.441 121.223 0.035 0.000 2.580 206 L HA 0.484 4.843 4.340 0.033 0.000 0.266 206 L C -1.439 175.445 176.870 0.023 0.000 0.955 206 L CA -0.209 54.708 54.840 0.128 0.000 0.886 206 L CB 1.663 43.926 42.059 0.339 0.000 1.263 206 L HN 0.513 nan 8.230 nan 0.000 0.406 207 E N 4.313 124.536 120.200 0.038 0.000 2.313 207 E HA 0.226 4.596 4.350 0.033 0.000 0.276 207 E C -0.238 176.393 176.600 0.051 0.000 1.031 207 E CA -0.279 56.144 56.400 0.039 0.000 0.857 207 E CB 0.778 30.508 29.700 0.050 0.000 1.040 207 E HN 0.431 nan 8.360 nan 0.000 0.408 208 K N 0.149 120.581 120.400 0.053 0.000 3.311 208 K HA -0.218 4.121 4.320 0.033 0.000 0.270 208 K C -0.084 176.545 176.600 0.048 0.000 0.927 208 K CA 0.520 56.837 56.287 0.049 0.000 0.706 208 K CB -1.443 31.080 32.500 0.039 0.000 1.418 208 K HN 0.594 nan 8.250 nan 0.000 0.459 209 A N 1.206 124.071 122.820 0.076 0.000 2.366 209 A HA 0.272 4.611 4.320 0.033 0.000 0.249 209 A C 0.408 178.011 177.584 0.032 0.000 1.084 209 A CA -0.473 51.615 52.037 0.085 0.000 0.794 209 A CB 0.363 19.511 19.000 0.246 0.000 1.034 209 A HN 0.358 nan 8.150 nan 0.000 0.491 210 N N -0.416 118.258 118.700 -0.043 0.000 2.488 210 N HA 0.370 5.130 4.740 0.033 0.000 0.274 210 N C -1.199 174.223 175.510 -0.146 0.000 1.111 210 N CA 0.112 53.096 53.050 -0.110 0.000 0.974 210 N CB 0.902 39.277 38.487 -0.188 0.000 1.089 210 N HN 0.546 nan 8.380 nan 0.000 0.465 211 C N 3.201 122.401 119.300 -0.167 0.000 2.364 211 C HA 0.513 4.992 4.460 0.033 0.000 0.324 211 C C 0.386 175.232 174.990 -0.241 0.000 1.234 211 C CA -0.845 58.025 59.018 -0.248 0.000 1.417 211 C CB -0.217 27.302 27.740 -0.367 0.000 2.101 211 C HN 0.569 nan 8.230 nan 0.000 0.466 212 I N 3.406 123.830 120.570 -0.244 0.000 2.321 212 I HA 0.285 4.475 4.170 0.033 0.000 0.291 212 I C -0.169 175.899 176.117 -0.082 0.000 0.998 212 I CA -0.292 60.944 61.300 -0.108 0.000 1.227 212 I CB 1.153 39.090 38.000 -0.105 0.000 1.368 212 I HN 0.310 nan 8.210 nan 0.000 0.466 213 V N 5.399 125.329 119.914 0.025 0.000 2.389 213 V HA 0.147 4.286 4.120 0.033 0.000 0.264 213 V C -0.357 175.871 176.094 0.224 0.000 1.049 213 V CA -0.005 62.319 62.300 0.040 0.000 0.932 213 V CB 0.918 32.764 31.823 0.039 0.000 1.011 213 V HN 0.674 nan 8.190 nan 0.000 0.475 214 D N 2.560 123.042 120.400 0.136 0.000 2.549 214 D HA 0.328 4.988 4.640 0.033 0.000 0.251 214 D C 1.014 177.364 176.300 0.084 0.000 1.153 214 D CA -0.100 53.994 54.000 0.156 0.000 0.861 214 D CB 1.927 42.820 40.800 0.154 0.000 1.207 214 D HN 0.484 nan 8.370 nan 0.000 0.543 215 S N 1.499 117.213 115.700 0.024 0.000 2.489 215 S HA 0.025 4.514 4.470 0.033 0.000 0.228 215 S C 1.835 176.407 174.600 -0.046 0.000 0.995 215 S CA 0.416 58.586 58.200 -0.050 0.000 0.934 215 S CB 0.243 63.266 63.200 -0.296 0.000 0.771 215 S HN 0.444 nan 8.310 nan 0.000 0.522 216 G N 0.577 109.364 108.800 -0.022 0.000 2.985 216 G HA2 0.249 4.228 3.960 0.033 0.000 0.209 216 G HA3 0.249 4.228 3.960 0.033 0.000 0.209 216 G C 0.100 175.002 174.900 0.003 0.000 1.165 216 G CA -0.022 45.050 45.100 -0.046 0.000 0.776 216 G HN 0.478 nan 8.290 nan 0.000 0.541 217 T N 0.599 115.176 114.554 0.039 0.000 2.758 217 T HA 0.331 4.701 4.350 0.033 0.000 0.285 217 T C 1.486 176.216 174.700 0.049 0.000 0.981 217 T CA 0.075 62.207 62.100 0.054 0.000 0.965 217 T CB 1.652 70.564 68.868 0.072 0.000 0.927 217 T HN 0.177 nan 8.240 nan 0.000 0.448 218 S N 1.840 117.567 115.700 0.046 0.000 2.515 218 S HA 0.299 4.789 4.470 0.033 0.000 0.231 218 S C 0.894 175.535 174.600 0.067 0.000 0.987 218 S CA 0.036 58.269 58.200 0.055 0.000 0.936 218 S CB 0.038 63.267 63.200 0.049 0.000 0.766 218 S HN 0.811 nan 8.310 nan 0.000 0.528 219 A N 0.711 123.570 122.820 0.064 0.000 2.443 219 A HA 0.770 5.110 4.320 0.033 0.000 0.278 219 A C -0.748 176.861 177.584 0.041 0.000 1.252 219 A CA -0.881 51.196 52.037 0.066 0.000 0.816 219 A CB 0.710 19.750 19.000 0.067 0.000 1.369 219 A HN 0.272 nan 8.150 nan 0.000 0.446 220 I N 1.960 122.540 120.570 0.017 0.000 2.321 220 I HA 0.339 4.528 4.170 0.033 0.000 0.291 220 I C 0.559 176.654 176.117 -0.037 0.000 0.998 220 I CA 0.183 61.449 61.300 -0.056 0.000 1.227 220 I CB 0.764 38.657 38.000 -0.179 0.000 1.368 220 I HN 0.772 nan 8.210 nan 0.000 0.466 221 T N 4.332 118.874 114.554 -0.020 0.000 2.875 221 T HA 0.775 5.144 4.350 0.033 0.000 0.284 221 T C -0.282 174.398 174.700 -0.034 0.000 0.995 221 T CA -0.568 61.532 62.100 -0.000 0.000 1.060 221 T CB 1.896 70.792 68.868 0.047 0.000 0.967 221 T HN 0.230 nan 8.240 nan 0.000 0.476 222 V N 3.669 123.546 119.914 -0.062 0.000 2.876 222 V HA 0.499 4.639 4.120 0.033 0.000 0.312 222 V C -2.542 173.415 176.094 -0.228 0.000 1.085 222 V CA -2.624 59.551 62.300 -0.207 0.000 0.945 222 V CB 2.140 34.023 31.823 0.101 0.000 1.017 222 V HN 0.769 nan 8.190 nan 0.000 0.428 223 P HA 0.076 nan 4.420 nan 0.000 0.264 223 P C 1.151 178.461 177.300 0.016 0.000 1.193 223 P CA 0.368 63.369 63.100 -0.166 0.000 0.763 223 P CB 0.532 32.111 31.700 -0.202 0.000 0.810 224 T N 0.805 115.374 114.554 0.025 0.000 2.565 224 T HA -0.334 4.036 4.350 0.033 0.000 0.265 224 T C 1.355 176.102 174.700 0.078 0.000 1.082 224 T CA 2.096 64.226 62.100 0.051 0.000 1.173 224 T CB -1.293 67.600 68.868 0.041 0.000 0.864 224 T HN 0.504 nan 8.240 nan 0.000 0.425 225 D N 0.948 121.392 120.400 0.074 0.000 2.133 225 D HA -0.210 4.450 4.640 0.033 0.000 0.192 225 D C 1.990 178.348 176.300 0.098 0.000 1.001 225 D CA 1.386 55.428 54.000 0.071 0.000 0.844 225 D CB -0.915 39.920 40.800 0.058 0.000 0.944 225 D HN 0.485 nan 8.370 nan 0.000 0.447 226 F N 1.136 121.080 119.950 -0.009 0.000 2.091 226 F HA -0.170 4.377 4.527 0.033 0.000 0.299 226 F C 2.409 178.225 175.800 0.026 0.000 1.103 226 F CA 1.070 59.081 58.000 0.019 0.000 1.228 226 F CB -0.429 38.587 39.000 0.027 0.000 0.984 226 F HN -0.049 nan 8.300 nan 0.000 0.477 227 L N 0.970 122.381 121.223 0.314 0.000 2.017 227 L HA -0.255 4.105 4.340 0.033 0.000 0.208 227 L C 2.186 179.088 176.870 0.055 0.000 1.073 227 L CA 1.894 56.839 54.840 0.174 0.000 0.745 227 L CB -1.221 40.876 42.059 0.063 0.000 0.894 227 L HN 0.118 nan 8.230 nan 0.000 0.432 228 N N 0.260 118.991 118.700 0.051 0.000 2.018 228 N HA -0.253 4.506 4.740 0.033 0.000 0.196 228 N C 1.748 177.262 175.510 0.007 0.000 1.043 228 N CA 2.065 55.141 53.050 0.043 0.000 0.856 228 N CB -0.388 38.127 38.487 0.047 0.000 1.042 228 N HN 0.470 nan 8.380 nan 0.000 0.423 229 K N 0.840 121.217 120.400 -0.038 0.000 2.057 229 K HA -0.067 4.272 4.320 0.033 0.000 0.207 229 K C 2.172 178.712 176.600 -0.101 0.000 1.049 229 K CA 0.907 57.143 56.287 -0.085 0.000 0.931 229 K CB -0.192 32.215 32.500 -0.155 0.000 0.714 229 K HN 0.193 nan 8.250 nan 0.000 0.440 230 M N 0.887 120.415 119.600 -0.121 0.000 2.149 230 M HA -0.137 4.363 4.480 0.033 0.000 0.261 230 M C 0.346 176.615 176.300 -0.051 0.000 1.064 230 M CA 1.597 56.831 55.300 -0.111 0.000 1.102 230 M CB 0.192 32.759 32.600 -0.055 0.000 1.369 230 M HN 0.026 nan 8.290 nan 0.000 0.408 231 L N 0.179 121.395 121.223 -0.011 0.000 2.959 231 L HA 0.240 4.600 4.340 0.033 0.000 0.236 231 L C 0.978 177.879 176.870 0.052 0.000 1.296 231 L CA -0.347 54.514 54.840 0.034 0.000 1.047 231 L CB 0.280 42.376 42.059 0.062 0.000 1.395 231 L HN 0.278 nan 8.230 nan 0.000 0.492 232 Q N 0.281 120.093 119.800 0.021 0.000 2.263 232 Q HA 0.103 4.462 4.340 0.033 0.000 0.196 232 Q C 0.892 176.907 176.000 0.025 0.000 0.965 232 Q CA 0.885 56.702 55.803 0.023 0.000 0.851 232 Q CB 0.417 29.156 28.738 0.000 0.000 0.948 232 Q HN 0.608 nan 8.270 nan 0.000 0.516 233 N N -0.362 118.348 118.700 0.015 0.000 2.238 233 N HA 0.213 4.973 4.740 0.033 0.000 0.222 233 N C -0.875 174.649 175.510 0.025 0.000 1.133 233 N CA -0.221 52.840 53.050 0.018 0.000 0.854 233 N CB 0.707 39.199 38.487 0.008 0.000 1.041 233 N HN 0.023 nan 8.380 nan 0.000 0.510 234 L N 0.638 121.882 121.223 0.035 0.000 2.350 234 L HA 0.227 4.586 4.340 0.033 0.000 0.275 234 L C 0.096 177.001 176.870 0.059 0.000 1.099 234 L CA -0.475 54.392 54.840 0.046 0.000 0.808 234 L CB 0.855 42.947 42.059 0.055 0.000 1.149 234 L HN 0.072 nan 8.230 nan 0.000 0.442 235 D N 3.086 123.520 120.400 0.056 0.000 2.551 235 D HA 0.103 4.763 4.640 0.033 0.000 0.223 235 D C -0.511 175.834 176.300 0.075 0.000 1.144 235 D CA 0.396 54.430 54.000 0.056 0.000 1.025 235 D CB 1.034 41.860 40.800 0.043 0.000 1.085 235 D HN 0.068 nan 8.370 nan 0.000 0.506 236 V N 4.113 124.087 119.914 0.099 0.000 2.385 236 V HA 0.257 4.397 4.120 0.033 0.000 0.277 236 V C 0.163 176.333 176.094 0.127 0.000 1.012 236 V CA -0.748 61.636 62.300 0.141 0.000 0.832 236 V CB 0.634 32.584 31.823 0.211 0.000 1.028 236 V HN 0.279 nan 8.190 nan 0.000 0.436 237 I N 4.004 124.607 120.570 0.055 0.000 3.468 237 I HA 0.689 4.879 4.170 0.033 0.000 0.276 237 I C -0.301 175.733 176.117 -0.138 0.000 1.182 237 I CA -0.662 60.625 61.300 -0.023 0.000 0.881 237 I CB 1.078 39.066 38.000 -0.021 0.000 1.609 237 I HN 0.732 nan 8.210 nan 0.000 0.780 238 K N 0.556 120.829 120.400 -0.212 0.000 2.592 238 K HA 0.412 4.752 4.320 0.033 0.000 0.265 238 K C -1.681 174.803 176.600 -0.194 0.000 1.006 238 K CA -0.829 55.258 56.287 -0.333 0.000 0.907 238 K CB 1.226 33.229 32.500 -0.828 0.000 1.309 238 K HN 0.408 nan 8.250 nan 0.000 0.452 239 V N 4.263 124.106 119.914 -0.120 0.000 2.539 239 V HA -0.023 4.116 4.120 0.033 0.000 0.300 239 V C -1.304 174.745 176.094 -0.075 0.000 1.019 239 V CA -0.280 61.977 62.300 -0.070 0.000 1.160 239 V CB -0.692 31.108 31.823 -0.038 0.000 0.901 239 V HN 0.811 nan 8.190 nan 0.000 0.481 246 V N -0.635 119.372 119.914 0.155 0.000 3.001 246 V HA 1.051 5.190 4.120 0.033 0.000 0.314 246 V C -0.589 175.570 176.094 0.107 0.000 1.099 246 V CA -0.498 61.871 62.300 0.115 0.000 0.989 246 V CB 2.029 33.892 31.823 0.066 0.000 1.040 246 V HN 0.885 nan 8.190 nan 0.000 0.434 247 T N 1.641 116.249 114.554 0.090 0.000 2.718 247 T HA 0.524 4.894 4.350 0.033 0.000 0.306 247 T C -1.351 173.382 174.700 0.055 0.000 1.485 247 T CA -0.705 61.441 62.100 0.077 0.000 0.997 247 T CB 1.485 70.412 68.868 0.099 0.000 1.504 247 T HN 0.870 nan 8.240 nan 0.000 0.497 248 L N 2.384 123.636 121.223 0.048 0.000 2.367 248 L HA 0.230 4.590 4.340 0.033 0.000 0.275 248 L C 1.779 178.667 176.870 0.031 0.000 1.129 248 L CA -0.760 54.105 54.840 0.041 0.000 0.839 248 L CB 0.612 42.693 42.059 0.036 0.000 1.133 248 L HN 0.866 nan 8.230 nan 0.000 0.453 249 c N 0.972 119.591 118.600 0.032 0.000 2.409 249 c HA -0.116 4.473 4.570 0.033 0.000 0.284 249 c C 2.069 176.163 174.090 0.007 0.000 1.354 249 c CA 0.716 57.047 56.329 0.003 0.000 1.787 249 c CB -1.360 41.192 42.510 0.070 0.000 1.900 249 c HN 0.962 nan 8.230 nan 0.000 0.520 250 N N 0.952 119.667 118.700 0.025 0.000 2.314 250 N HA -0.048 4.712 4.740 0.033 0.000 0.200 250 N C -0.080 175.439 175.510 0.016 0.000 1.135 250 N CA 0.124 53.185 53.050 0.019 0.000 0.835 250 N CB -0.806 37.695 38.487 0.024 0.000 0.989 250 N HN 0.400 nan 8.380 nan 0.000 0.478 251 N N 1.867 120.578 118.700 0.019 0.000 2.417 251 N HA -0.077 4.682 4.740 0.033 0.000 0.272 251 N C 0.669 176.192 175.510 0.022 0.000 1.304 251 N CA 0.259 53.324 53.050 0.026 0.000 0.906 251 N CB 0.608 39.119 38.487 0.040 0.000 1.135 251 N HN 0.323 nan 8.380 nan 0.000 0.483 252 S N 2.869 118.582 115.700 0.020 0.000 2.603 252 S HA 0.082 4.571 4.470 0.033 0.000 0.220 252 S C 1.084 175.697 174.600 0.023 0.000 0.967 252 S CA 0.257 58.468 58.200 0.018 0.000 0.920 252 S CB 0.078 63.286 63.200 0.015 0.000 0.773 252 S HN 0.567 nan 8.310 nan 0.000 0.529 253 K N 0.709 121.126 120.400 0.029 0.000 2.361 253 K HA 0.274 4.613 4.320 0.033 0.000 0.196 253 K C 0.056 176.679 176.600 0.039 0.000 1.039 253 K CA -0.054 56.251 56.287 0.028 0.000 1.001 253 K CB -0.160 32.357 32.500 0.029 0.000 0.795 253 K HN 0.409 nan 8.250 nan 0.000 0.495 254 L N 4.512 125.770 121.223 0.058 0.000 2.628 254 L HA 0.008 4.367 4.340 0.033 0.000 0.274 254 L C -1.800 175.127 176.870 0.096 0.000 1.209 254 L CA -1.129 53.773 54.840 0.103 0.000 0.930 254 L CB -0.396 41.730 42.059 0.113 0.000 1.183 254 L HN 0.014 nan 8.230 nan 0.000 0.492 255 P HA 0.211 nan 4.420 nan 0.000 0.278 255 P C -0.712 176.629 177.300 0.069 0.000 1.266 255 P CA -0.502 62.606 63.100 0.012 0.000 0.807 255 P CB 1.220 32.858 31.700 -0.103 0.000 1.094 256 T N 1.313 115.886 114.554 0.033 0.000 2.771 256 T HA 0.407 4.776 4.350 0.033 0.000 0.281 256 T C -0.149 174.561 174.700 0.017 0.000 0.982 256 T CA -0.055 62.123 62.100 0.130 0.000 0.978 256 T CB -0.117 68.836 68.868 0.141 0.000 0.930 256 T HN 0.103 nan 8.240 nan 0.000 0.447 257 F N 2.580 122.597 119.950 0.112 0.000 2.484 257 F HA 0.253 4.800 4.527 0.033 0.000 0.360 257 F C 1.286 176.980 175.800 -0.177 0.000 1.101 257 F CA -0.060 57.877 58.000 -0.106 0.000 1.251 257 F CB 0.598 39.560 39.000 -0.063 0.000 1.132 257 F HN 0.457 nan 8.300 nan 0.000 0.570 258 E N 3.595 123.658 120.200 -0.229 0.000 2.218 258 E HA 0.358 4.728 4.350 0.033 0.000 0.263 258 E C -1.536 174.835 176.600 -0.382 0.000 0.879 258 E CA -0.640 55.674 56.400 -0.144 0.000 0.762 258 E CB 1.651 31.349 29.700 -0.003 0.000 1.166 258 E HN 0.289 nan 8.360 nan 0.000 0.415 259 F N 1.459 121.486 119.950 0.129 0.000 2.477 259 F HA 0.355 4.902 4.527 0.034 0.000 0.335 259 F C 0.378 176.218 175.800 0.068 0.000 1.130 259 F CA -0.611 57.431 58.000 0.071 0.000 0.948 259 F CB 2.030 41.062 39.000 0.052 0.000 1.154 259 F HN 0.203 nan 8.300 nan 0.000 0.439 260 T N -0.887 113.791 114.554 0.207 0.000 2.906 260 T HA 0.855 5.224 4.350 0.033 0.000 0.295 260 T C -0.373 174.384 174.700 0.094 0.000 1.061 260 T CA -0.718 61.430 62.100 0.080 0.000 1.000 260 T CB 1.917 70.818 68.868 0.055 0.000 1.103 260 T HN 0.630 nan 8.240 nan 0.000 0.486 261 S N 0.499 116.224 115.700 0.042 0.000 2.851 261 S HA 0.557 5.047 4.470 0.033 0.000 0.313 261 S C 0.680 175.297 174.600 0.030 0.000 1.163 261 S CA -0.594 57.643 58.200 0.061 0.000 0.850 261 S CB 1.505 64.763 63.200 0.097 0.000 1.245 261 S HN 0.733 nan 8.310 nan 0.000 0.558 262 E N 0.362 120.584 120.200 0.037 0.000 2.274 262 E HA 0.082 4.452 4.350 0.033 0.000 0.194 262 E C 0.923 177.536 176.600 0.021 0.000 0.996 262 E CA 1.485 57.900 56.400 0.026 0.000 0.840 262 E CB -0.409 29.310 29.700 0.031 0.000 0.772 262 E HN 0.679 nan 8.360 nan 0.000 0.491 263 N N -1.276 117.442 118.700 0.030 0.000 2.294 263 N HA 0.259 5.019 4.740 0.033 0.000 0.186 263 N C 0.041 175.548 175.510 -0.004 0.000 1.107 263 N CA 0.492 53.561 53.050 0.033 0.000 0.884 263 N CB 1.569 40.100 38.487 0.073 0.000 1.030 263 N HN 0.101 nan 8.380 nan 0.000 0.482 264 G N -0.251 108.507 108.800 -0.069 0.000 2.684 264 G HA2 0.532 4.511 3.960 0.033 0.000 0.290 264 G HA3 0.532 4.511 3.960 0.033 0.000 0.290 264 G C -1.849 172.720 174.900 -0.552 0.000 1.425 264 G CA -0.573 44.354 45.100 -0.288 0.000 0.822 264 G HN -0.045 nan 8.290 nan 0.000 0.482 265 K N 0.112 120.037 120.400 -0.791 0.000 2.471 265 K HA 0.620 4.960 4.320 0.033 0.000 0.252 265 K C -1.821 174.309 176.600 -0.783 0.000 0.938 265 K CA -0.744 55.176 56.287 -0.612 0.000 0.796 265 K CB 1.562 33.922 32.500 -0.234 0.000 1.161 265 K HN 0.479 nan 8.250 nan 0.000 0.425 266 Y N 0.884 121.227 120.300 0.072 0.000 2.425 266 Y HA 0.387 4.956 4.550 0.032 0.000 0.344 266 Y C 0.094 176.151 175.900 0.262 0.000 0.969 266 Y CA -0.853 57.263 58.100 0.027 0.000 1.052 266 Y CB 2.279 40.632 38.460 -0.178 0.000 1.215 266 Y HN 0.576 nan 8.280 nan 0.000 0.451 267 T N 0.173 115.012 114.554 0.475 0.000 2.907 267 T HA 0.731 5.100 4.350 0.033 0.000 0.292 267 T C -1.582 173.383 174.700 0.442 0.000 1.043 267 T CA -0.810 61.532 62.100 0.402 0.000 1.003 267 T CB 1.979 71.002 68.868 0.258 0.000 1.084 267 T HN 0.445 nan 8.240 nan 0.000 0.483 268 L N 2.013 123.521 121.223 0.476 0.000 2.442 268 L HA 0.556 4.916 4.340 0.033 0.000 0.261 268 L C -0.608 176.632 176.870 0.616 0.000 1.000 268 L CA -0.387 54.755 54.840 0.503 0.000 0.882 268 L CB 1.138 43.568 42.059 0.618 0.000 1.207 268 L HN 0.737 nan 8.230 nan 0.000 0.443 269 E N 4.695 125.219 120.200 0.539 0.000 2.374 269 E HA 0.262 4.631 4.350 0.033 0.000 0.260 269 E C -1.761 174.981 176.600 0.236 0.000 1.101 269 E CA -1.409 55.241 56.400 0.417 0.000 0.907 269 E CB 0.287 30.183 29.700 0.327 0.000 1.014 269 E HN 0.336 nan 8.360 nan 0.000 0.427 270 P HA -0.249 nan 4.420 nan 0.000 0.216 270 P C 0.737 177.662 177.300 -0.626 0.000 1.150 270 P CA 1.610 64.222 63.100 -0.815 0.000 0.843 270 P CB 0.083 31.570 31.700 -0.355 0.000 0.787 271 E N -1.542 118.459 120.200 -0.333 0.000 2.267 271 E HA -0.222 4.147 4.350 0.033 0.000 0.197 271 E C 1.050 177.397 176.600 -0.421 0.000 0.998 271 E CA 1.184 57.357 56.400 -0.379 0.000 0.830 271 E CB -1.002 28.449 29.700 -0.416 0.000 0.751 271 E HN 0.360 nan 8.360 nan 0.000 0.491 272 Y N -0.431 119.806 120.300 -0.105 0.000 2.510 272 Y HA 0.046 4.616 4.550 0.034 0.000 0.273 272 Y C 1.153 177.106 175.900 0.089 0.000 1.119 272 Y CA 0.471 58.578 58.100 0.010 0.000 1.286 272 Y CB 0.259 38.771 38.460 0.088 0.000 1.061 272 Y HN 0.269 nan 8.280 nan 0.000 0.542 273 Y N -2.373 118.055 120.300 0.213 0.000 2.557 273 Y HA 0.530 5.099 4.550 0.032 0.000 0.247 273 Y C -0.533 175.424 175.900 0.096 0.000 1.164 273 Y CA -0.805 57.397 58.100 0.170 0.000 1.218 273 Y CB -0.286 38.319 38.460 0.241 0.000 1.210 273 Y HN -0.220 nan 8.280 nan 0.000 0.529 274 L N 2.683 123.836 121.223 -0.118 0.000 2.296 274 L HA 0.437 4.797 4.340 0.033 0.000 0.286 274 L C -0.502 176.273 176.870 -0.158 0.000 1.023 274 L CA -0.631 54.131 54.840 -0.130 0.000 0.812 274 L CB 2.012 43.904 42.059 -0.280 0.000 1.223 274 L HN 0.249 nan 8.230 nan 0.000 0.421 275 Q N 2.934 122.674 119.800 -0.101 0.000 2.322 275 Q HA 0.270 4.630 4.340 0.033 0.000 0.265 275 Q C -0.900 175.031 176.000 -0.115 0.000 0.985 275 Q CA -0.824 54.922 55.803 -0.095 0.000 0.849 275 Q CB 1.200 29.930 28.738 -0.014 0.000 1.274 275 Q HN 0.505 nan 8.270 nan 0.000 0.449 276 H N 4.564 123.629 119.070 -0.008 0.000 2.848 276 H HA 0.130 4.706 4.556 0.032 0.000 0.341 276 H C 0.274 175.600 175.328 -0.003 0.000 1.060 276 H CA 0.564 56.610 56.048 -0.004 0.000 1.444 276 H CB 0.537 30.295 29.762 -0.007 0.000 1.446 276 H HN 0.605 nan 8.280 nan 0.000 0.583 277 I N -0.001 120.649 120.570 0.133 0.000 2.900 277 I HA 0.173 4.362 4.170 0.033 0.000 0.331 277 I C 0.905 177.062 176.117 0.066 0.000 1.427 277 I CA -0.478 60.867 61.300 0.075 0.000 0.836 277 I CB 0.735 38.766 38.000 0.051 0.000 2.115 277 I HN 0.295 nan 8.210 nan 0.000 0.578 278 E N 2.962 123.203 120.200 0.069 0.000 2.130 278 E HA -0.283 4.087 4.350 0.033 0.000 0.196 278 E C 1.771 178.385 176.600 0.025 0.000 0.998 278 E CA 2.431 58.855 56.400 0.039 0.000 0.806 278 E CB 0.049 29.754 29.700 0.009 0.000 0.738 278 E HN 0.785 nan 8.360 nan 0.000 0.459 279 D N -0.669 119.744 120.400 0.022 0.000 2.351 279 D HA -0.130 4.529 4.640 0.033 0.000 0.216 279 D C 1.577 177.887 176.300 0.016 0.000 0.968 279 D CA 0.940 54.949 54.000 0.015 0.000 0.899 279 D CB 0.015 40.822 40.800 0.012 0.000 0.907 279 D HN 0.262 nan 8.370 nan 0.000 0.514 280 V N -0.306 119.622 119.914 0.022 0.000 2.795 280 V HA 0.342 4.481 4.120 0.033 0.000 0.243 280 V C 1.365 177.471 176.094 0.021 0.000 1.069 280 V CA 0.936 63.248 62.300 0.021 0.000 1.089 280 V CB 0.538 32.376 31.823 0.025 0.000 0.756 280 V HN 0.501 nan 8.190 nan 0.000 0.471 281 G N 0.575 109.390 108.800 0.026 0.000 2.732 281 G HA2 0.496 4.475 3.960 0.033 0.000 0.296 281 G HA3 0.496 4.475 3.960 0.033 0.000 0.296 281 G C -3.367 171.550 174.900 0.029 0.000 1.448 281 G CA -0.964 44.151 45.100 0.025 0.000 0.911 281 G HN -0.096 nan 8.290 nan 0.000 0.528 282 P HA 0.222 nan 4.420 nan 0.000 0.267 282 P C 1.037 178.358 177.300 0.035 0.000 1.209 282 P CA 1.462 64.576 63.100 0.023 0.000 0.763 282 P CB 1.062 32.770 31.700 0.014 0.000 0.816 283 G N 2.070 110.898 108.800 0.047 0.000 2.203 283 G HA2 -0.271 3.709 3.960 0.033 0.000 0.263 283 G HA3 -0.271 3.709 3.960 0.033 0.000 0.263 283 G C -0.205 174.746 174.900 0.085 0.000 1.012 283 G CA 0.032 45.175 45.100 0.073 0.000 0.749 283 G HN 0.591 nan 8.290 nan 0.000 0.512 284 L N 0.240 121.512 121.223 0.083 0.000 2.292 284 L HA 0.763 5.122 4.340 0.033 0.000 0.284 284 L C 0.240 177.156 176.870 0.075 0.000 1.065 284 L CA -0.639 54.242 54.840 0.068 0.000 0.806 284 L CB 1.288 43.378 42.059 0.053 0.000 1.175 284 L HN 0.212 nan 8.230 nan 0.000 0.431 285 c N 5.877 124.501 118.600 0.041 0.000 2.563 285 c HA 0.607 5.197 4.570 0.033 0.000 0.314 285 c C -0.003 174.105 174.090 0.032 0.000 1.199 285 c CA -1.078 55.248 56.329 -0.005 0.000 1.564 285 c CB 1.634 44.083 42.510 -0.101 0.000 2.173 285 c HN 0.850 nan 8.230 nan 0.000 0.485 286 M N 3.202 122.821 119.600 0.033 0.000 2.277 286 M HA 0.514 5.014 4.480 0.033 0.000 0.350 286 M C -1.225 175.143 176.300 0.114 0.000 1.180 286 M CA -0.458 54.890 55.300 0.080 0.000 1.103 286 M CB 1.101 33.743 32.600 0.071 0.000 1.577 286 M HN 0.680 nan 8.290 nan 0.000 0.459 287 L N 5.514 126.843 121.223 0.176 0.000 2.261 287 L HA 0.261 4.620 4.340 0.033 0.000 0.289 287 L C 0.107 177.101 176.870 0.206 0.000 1.059 287 L CA 0.317 55.300 54.840 0.237 0.000 0.816 287 L CB -0.118 42.089 42.059 0.246 0.000 1.191 287 L HN 0.768 nan 8.230 nan 0.000 0.431 288 N N 5.546 124.383 118.700 0.230 0.000 3.111 288 N HA 0.213 4.972 4.740 0.033 0.000 0.302 288 N C -1.013 174.585 175.510 0.147 0.000 1.317 288 N CA 0.199 53.353 53.050 0.173 0.000 1.151 288 N CB -0.537 38.050 38.487 0.167 0.000 1.456 288 N HN 0.522 nan 8.380 nan 0.000 0.547 289 I N 0.557 121.192 120.570 0.109 0.000 2.608 289 I HA 0.426 4.615 4.170 0.033 0.000 0.295 289 I C -0.333 175.795 176.117 0.019 0.000 1.049 289 I CA -0.829 60.496 61.300 0.041 0.000 1.063 289 I CB 2.146 40.157 38.000 0.017 0.000 1.248 289 I HN -0.128 nan 8.210 nan 0.000 0.424 290 I N 3.168 123.748 120.570 0.016 0.000 2.545 290 I HA 0.416 4.605 4.170 0.033 0.000 0.292 290 I C 0.292 176.416 176.117 0.010 0.000 1.040 290 I CA -0.643 60.670 61.300 0.022 0.000 1.068 290 I CB 2.275 40.305 38.000 0.049 0.000 1.251 290 I HN 0.651 nan 8.210 nan 0.000 0.424 291 G N 6.038 114.844 108.800 0.011 0.000 2.356 291 G HA2 0.525 4.505 3.960 0.033 0.000 0.300 291 G HA3 0.525 4.505 3.960 0.033 0.000 0.300 291 G C -1.200 173.717 174.900 0.028 0.000 1.107 291 G CA -0.075 45.034 45.100 0.016 0.000 0.960 291 G HN 0.331 nan 8.290 nan 0.000 0.418 292 L N 2.338 123.578 121.223 0.027 0.000 2.470 292 L HA 0.525 4.885 4.340 0.033 0.000 0.268 292 L C -1.590 175.331 176.870 0.086 0.000 0.964 292 L CA -0.863 54.004 54.840 0.046 0.000 0.839 292 L CB 2.393 44.511 42.059 0.098 0.000 1.276 292 L HN 0.302 nan 8.230 nan 0.000 0.403 293 D N 4.738 125.154 120.400 0.027 0.000 2.233 293 D HA 0.436 5.096 4.640 0.033 0.000 0.240 293 D C -0.675 175.638 176.300 0.021 0.000 1.074 293 D CA 0.465 54.499 54.000 0.055 0.000 0.838 293 D CB 1.030 41.833 40.800 0.005 0.000 1.124 293 D HN 0.281 nan 8.370 nan 0.000 0.475 294 F N 1.298 121.177 119.950 -0.118 0.000 2.509 294 F HA 0.299 4.846 4.527 0.033 0.000 0.334 294 F C -0.938 174.804 175.800 -0.095 0.000 1.060 294 F CA -1.965 55.966 58.000 -0.116 0.000 0.997 294 F CB 0.944 39.852 39.000 -0.153 0.000 1.271 294 F HN 0.194 nan 8.300 nan 0.000 0.488 295 P HA -0.125 nan 4.420 nan 0.000 0.217 295 P C -0.600 176.718 177.300 0.031 0.000 1.148 295 P CA 1.150 64.271 63.100 0.035 0.000 0.828 295 P CB -0.056 31.655 31.700 0.018 0.000 0.783 296 V N -7.298 112.638 119.914 0.036 0.000 2.962 296 V HA 0.594 4.733 4.120 0.033 0.000 0.313 296 V C -2.940 173.126 176.094 -0.046 0.000 1.099 296 V CA -3.381 58.916 62.300 -0.006 0.000 0.971 296 V CB 1.398 33.208 31.823 -0.022 0.000 1.028 296 V HN -0.325 nan 8.190 nan 0.000 0.430 297 P HA 0.193 nan 4.420 nan 0.000 0.255 297 P C -0.403 176.742 177.300 -0.258 0.000 1.173 297 P CA 1.075 64.088 63.100 -0.145 0.000 0.780 297 P CB -0.046 31.614 31.700 -0.067 0.000 0.758 298 T N 3.738 118.021 114.554 -0.452 0.000 2.912 298 T HA 0.584 4.954 4.350 0.033 0.000 0.299 298 T C -0.847 173.376 174.700 -0.795 0.000 1.052 298 T CA -0.245 61.472 62.100 -0.638 0.000 0.996 298 T CB 0.788 68.983 68.868 -1.122 0.000 1.070 298 T HN -0.041 nan 8.240 nan 0.000 0.465 299 F N 1.576 121.246 119.950 -0.467 0.000 2.520 299 F HA 0.611 5.157 4.527 0.032 0.000 0.322 299 F C 0.016 175.550 175.800 -0.444 0.000 1.103 299 F CA -1.049 56.710 58.000 -0.402 0.000 0.926 299 F CB 1.371 40.150 39.000 -0.369 0.000 1.154 299 F HN 0.325 nan 8.300 nan 0.000 0.453 300 I N 4.842 125.312 120.570 -0.166 0.000 2.307 300 I HA 0.243 4.432 4.170 0.033 0.000 0.289 300 I C -0.695 175.312 176.117 -0.184 0.000 1.021 300 I CA -0.463 60.740 61.300 -0.160 0.000 1.224 300 I CB 1.007 38.984 38.000 -0.039 0.000 1.376 300 I HN 0.385 nan 8.210 nan 0.000 0.470 301 L N 7.282 128.317 121.223 -0.312 0.000 2.375 301 L HA 0.337 4.696 4.340 0.033 0.000 0.276 301 L C 1.058 177.844 176.870 -0.141 0.000 1.162 301 L CA -0.277 54.309 54.840 -0.424 0.000 0.991 301 L CB -0.015 41.429 42.059 -1.024 0.000 1.315 301 L HN 0.669 nan 8.230 nan 0.000 0.431 302 G N 0.838 109.620 108.800 -0.030 0.000 2.546 302 G HA2 0.035 4.014 3.960 0.033 0.000 0.239 302 G HA3 0.035 4.014 3.960 0.033 0.000 0.239 302 G C 0.501 175.458 174.900 0.095 0.000 1.476 302 G CA -0.239 44.887 45.100 0.044 0.000 1.064 302 G HN 0.485 nan 8.290 nan 0.000 0.561 303 D N 0.464 120.917 120.400 0.088 0.000 2.158 303 D HA -0.093 4.566 4.640 0.033 0.000 0.197 303 D C -0.064 176.293 176.300 0.095 0.000 0.995 303 D CA 1.369 55.420 54.000 0.086 0.000 0.846 303 D CB -1.166 39.693 40.800 0.099 0.000 0.941 303 D HN 0.119 nan 8.370 nan 0.000 0.456 304 P HA -0.122 nan 4.420 nan 0.000 0.215 304 P C 1.493 178.900 177.300 0.178 0.000 1.153 304 P CA 0.747 63.946 63.100 0.165 0.000 0.853 304 P CB -0.113 31.705 31.700 0.195 0.000 0.788 305 F N -0.568 119.398 119.950 0.028 0.000 2.128 305 F HA -0.070 4.475 4.527 0.030 0.000 0.295 305 F C 2.153 177.979 175.800 0.043 0.000 1.100 305 F CA 1.464 59.482 58.000 0.029 0.000 1.260 305 F CB -0.549 38.403 39.000 -0.080 0.000 1.009 305 F HN -0.265 nan 8.300 nan 0.000 0.476 306 M N -0.326 119.390 119.600 0.192 0.000 2.279 306 M HA -0.160 4.339 4.480 0.033 0.000 0.264 306 M C 2.164 178.431 176.300 -0.054 0.000 1.062 306 M CA 1.346 56.687 55.300 0.069 0.000 1.099 306 M CB -0.370 32.264 32.600 0.056 0.000 1.394 306 M HN 0.059 nan 8.290 nan 0.000 0.426 307 R N 0.130 120.596 120.500 -0.057 0.000 2.115 307 R HA -0.123 4.236 4.340 0.033 0.000 0.230 307 R C 2.223 178.461 176.300 -0.104 0.000 1.111 307 R CA 1.138 57.190 56.100 -0.079 0.000 0.976 307 R CB -0.133 30.160 30.300 -0.011 0.000 0.870 307 R HN 0.343 nan 8.270 nan 0.000 0.445 308 K N -0.444 119.815 120.400 -0.236 0.000 2.137 308 K HA -0.032 4.308 4.320 0.033 0.000 0.202 308 K C -0.318 175.885 176.600 -0.661 0.000 1.052 308 K CA 0.778 56.742 56.287 -0.538 0.000 0.961 308 K CB 0.320 32.156 32.500 -1.108 0.000 0.741 308 K HN -0.005 nan 8.250 nan 0.000 0.452 309 Y N 0.251 120.322 120.300 -0.381 0.000 2.328 309 Y HA 0.212 4.781 4.550 0.031 0.000 0.337 309 Y C -0.374 175.480 175.900 -0.076 0.000 0.966 309 Y CA -1.378 56.548 58.100 -0.289 0.000 1.136 309 Y CB 0.963 39.044 38.460 -0.632 0.000 1.170 309 Y HN -0.052 nan 8.280 nan 0.000 0.470 310 F N 4.362 124.351 119.950 0.064 0.000 2.529 310 F HA 0.367 4.909 4.527 0.025 0.000 0.365 310 F C 0.269 176.059 175.800 -0.015 0.000 1.102 310 F CA -0.025 58.036 58.000 0.101 0.000 1.271 310 F CB 0.594 39.723 39.000 0.215 0.000 1.120 310 F HN 0.509 nan 8.300 nan 0.000 0.579 311 T N 3.454 117.603 114.554 -0.675 0.000 2.893 311 T HA 0.708 5.078 4.350 0.033 0.000 0.291 311 T C -1.090 173.018 174.700 -0.987 0.000 1.028 311 T CA -0.924 60.735 62.100 -0.735 0.000 0.995 311 T CB 1.570 70.147 68.868 -0.485 0.000 1.051 311 T HN 0.468 nan 8.240 nan 0.000 0.470 312 V N 2.536 121.845 119.914 -1.008 0.000 2.487 312 V HA 0.525 4.664 4.120 0.033 0.000 0.298 312 V C -1.177 174.287 176.094 -1.049 0.000 1.028 312 V CA -0.879 60.944 62.300 -0.796 0.000 0.860 312 V CB 1.058 32.573 31.823 -0.514 0.000 0.991 312 V HN 0.912 nan 8.190 nan 0.000 0.427 313 F N 2.725 122.057 119.950 -1.030 0.000 2.325 313 F HA 0.431 4.974 4.527 0.027 0.000 0.369 313 F C 0.275 175.511 175.800 -0.939 0.000 1.095 313 F CA -0.470 56.642 58.000 -1.479 0.000 1.082 313 F CB 1.197 38.547 39.000 -2.750 0.000 1.289 313 F HN 0.392 nan 8.300 nan 0.000 0.462 314 D N 2.993 123.262 120.400 -0.220 0.000 2.373 314 D HA 0.129 4.789 4.640 0.033 0.000 0.227 314 D C 0.344 176.781 176.300 0.227 0.000 1.091 314 D CA -0.160 53.874 54.000 0.057 0.000 0.840 314 D CB 0.736 41.617 40.800 0.135 0.000 1.060 314 D HN 0.450 nan 8.370 nan 0.000 0.502 315 Y N 1.668 122.064 120.300 0.161 0.000 2.243 315 Y HA -0.109 4.454 4.550 0.021 0.000 0.293 315 Y C 1.977 177.818 175.900 -0.099 0.000 1.124 315 Y CA 0.575 58.636 58.100 -0.065 0.000 1.159 315 Y CB 0.254 38.557 38.460 -0.262 0.000 1.008 315 Y HN 0.356 nan 8.280 nan 0.000 0.527 316 D N -0.147 120.351 120.400 0.164 0.000 2.123 316 D HA -0.167 4.493 4.640 0.033 0.000 0.196 316 D C 1.168 177.564 176.300 0.161 0.000 0.992 316 D CA 1.321 55.398 54.000 0.128 0.000 0.833 316 D CB -0.360 40.507 40.800 0.113 0.000 0.954 316 D HN 0.359 nan 8.370 nan 0.000 0.455 317 N N 0.145 118.939 118.700 0.156 0.000 2.280 317 N HA -0.053 4.707 4.740 0.033 0.000 0.192 317 N C -0.407 175.291 175.510 0.314 0.000 1.109 317 N CA 0.029 53.195 53.050 0.194 0.000 0.855 317 N CB 0.167 38.693 38.487 0.065 0.000 0.974 317 N HN 0.349 nan 8.380 nan 0.000 0.482 318 H N 0.220 119.481 119.070 0.319 0.000 2.604 318 H HA -0.141 4.436 4.556 0.034 0.000 0.321 318 H C -0.093 175.384 175.328 0.247 0.000 1.132 318 H CA 0.960 57.201 56.048 0.321 0.000 1.129 318 H CB -1.672 28.167 29.762 0.129 0.000 1.526 318 H HN 0.361 nan 8.280 nan 0.000 0.415 319 S N -1.833 114.096 115.700 0.381 0.000 2.625 319 S HA 0.722 5.211 4.470 0.033 0.000 0.271 319 S C -0.432 174.304 174.600 0.226 0.000 1.161 319 S CA -0.865 57.511 58.200 0.292 0.000 0.820 319 S CB 3.347 66.711 63.200 0.274 0.000 1.137 319 S HN 0.065 nan 8.310 nan 0.000 0.470 320 V N 0.924 120.866 119.914 0.047 0.000 2.487 320 V HA 0.767 4.906 4.120 0.033 0.000 0.298 320 V C 0.655 176.510 176.094 -0.398 0.000 1.028 320 V CA -0.109 62.008 62.300 -0.305 0.000 0.860 320 V CB 1.498 33.094 31.823 -0.377 0.000 0.991 320 V HN 1.215 nan 8.190 nan 0.000 0.427 321 G N 4.772 113.174 108.800 -0.664 0.000 2.348 321 G HA2 0.757 4.736 3.960 0.033 0.000 0.312 321 G HA3 0.757 4.736 3.960 0.033 0.000 0.312 321 G C -0.909 173.569 174.900 -0.702 0.000 1.126 321 G CA -0.416 44.109 45.100 -0.957 0.000 0.865 321 G HN 0.599 nan 8.290 nan 0.000 0.474 322 I N 0.960 121.209 120.570 -0.534 0.000 2.582 322 I HA 0.687 4.876 4.170 0.033 0.000 0.292 322 I C 0.034 176.067 176.117 -0.140 0.000 1.066 322 I CA -0.807 60.263 61.300 -0.383 0.000 1.053 322 I CB 2.324 39.951 38.000 -0.622 0.000 1.241 322 I HN 0.661 nan 8.210 nan 0.000 0.421 323 A N 4.729 127.570 122.820 0.035 0.000 2.606 323 A HA 0.694 5.034 4.320 0.033 0.000 0.293 323 A C -1.503 176.303 177.584 0.370 0.000 1.082 323 A CA -0.619 51.526 52.037 0.179 0.000 0.685 323 A CB 1.566 20.500 19.000 -0.110 0.000 1.284 323 A HN 0.592 nan 8.150 nan 0.000 0.408 324 L N 1.731 123.144 121.223 0.317 0.000 2.462 324 L HA 0.510 4.869 4.340 0.033 0.000 0.272 324 L C 0.807 177.777 176.870 0.166 0.000 1.166 324 L CA 0.748 55.640 54.840 0.086 0.000 0.880 324 L CB 0.457 42.547 42.059 0.052 0.000 1.142 324 L HN 1.023 nan 8.230 nan 0.000 0.473 325 A N 5.777 128.661 122.820 0.107 0.000 2.388 325 A HA 0.279 4.619 4.320 0.033 0.000 0.257 325 A C 0.225 177.951 177.584 0.236 0.000 1.095 325 A CA -0.471 51.736 52.037 0.285 0.000 0.791 325 A CB 0.048 19.200 19.000 0.254 0.000 1.029 325 A HN 0.747 nan 8.150 nan 0.000 0.489 326 K N 1.436 122.008 120.400 0.287 0.000 2.382 326 K HA 0.077 4.416 4.320 0.033 0.000 0.275 326 K C 0.508 177.234 176.600 0.211 0.000 1.009 326 K CA -0.467 55.913 56.287 0.156 0.000 0.970 326 K CB 0.698 33.207 32.500 0.015 0.000 0.934 326 K HN 0.554 nan 8.250 nan 0.000 0.479 327 K N 1.499 121.981 120.400 0.137 0.000 2.211 327 K HA -0.031 4.308 4.320 0.033 0.000 0.203 327 K C 0.275 176.957 176.600 0.137 0.000 1.050 327 K CA 1.195 57.581 56.287 0.165 0.000 0.945 327 K CB -0.019 32.554 32.500 0.122 0.000 0.732 327 K HN 0.565 nan 8.250 nan 0.000 0.451 328 N N -0.207 118.528 118.700 0.058 0.000 2.331 328 N HA 0.272 5.032 4.740 0.033 0.000 0.280 328 N C -0.588 174.896 175.510 -0.043 0.000 1.155 328 N CA -0.483 52.573 53.050 0.009 0.000 0.822 328 N CB 2.123 40.634 38.487 0.040 0.000 1.619 328 N HN -0.166 nan 8.380 nan 0.000 0.476 329 L N 0.000 121.184 121.223 -0.066 0.000 2.949 329 L HA 0.000 4.359 4.340 0.033 0.000 0.249 329 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 329 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502