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 1w6i_1_C 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 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 S N 2.248 117.946 115.700 -0.004 0.000 2.441 2 S HA -0.132 4.338 4.470 0.000 0.000 0.242 2 S C 0.802 175.411 174.600 0.014 0.000 1.018 2 S CA 1.690 59.893 58.200 0.005 0.000 0.988 2 S CB -0.679 62.526 63.200 0.009 0.000 0.778 2 S HN 0.994 nan 8.310 nan 0.000 0.498 3 N N 2.822 121.535 118.700 0.021 0.000 2.520 3 N HA 0.241 4.981 4.740 0.000 0.000 0.273 3 N C -0.931 174.601 175.510 0.036 0.000 1.155 3 N CA -0.551 52.521 53.050 0.037 0.000 0.967 3 N CB 0.286 38.809 38.487 0.061 0.000 1.092 3 N HN 0.201 nan 8.380 nan 0.000 0.457 4 D N 0.710 121.134 120.400 0.041 0.000 2.177 4 D HA 0.152 4.792 4.640 0.000 0.000 0.247 4 D C -0.814 175.534 176.300 0.080 0.000 1.063 4 D CA -0.492 53.537 54.000 0.048 0.000 0.867 4 D CB 0.755 41.575 40.800 0.034 0.000 1.168 4 D HN 0.481 nan 8.370 nan 0.000 0.445 5 N N 1.731 120.500 118.700 0.116 0.000 2.466 5 N HA 0.403 5.143 4.740 0.000 0.000 0.294 5 N C -0.663 175.014 175.510 0.279 0.000 1.129 5 N CA -0.655 52.530 53.050 0.225 0.000 0.931 5 N CB 1.747 40.360 38.487 0.210 0.000 1.193 5 N HN 0.323 nan 8.380 nan 0.000 0.500 6 I N 0.914 121.668 120.570 0.307 0.000 2.411 6 I HA 0.100 4.270 4.170 0.000 0.000 0.284 6 I C 0.351 176.558 176.117 0.150 0.000 1.012 6 I CA -0.472 60.947 61.300 0.198 0.000 1.119 6 I CB 1.488 39.548 38.000 0.100 0.000 1.261 6 I HN 0.455 nan 8.210 nan 0.000 0.448 7 E N 6.272 126.486 120.200 0.023 0.000 2.414 7 E HA 0.312 4.662 4.350 0.000 0.000 0.263 7 E C -1.175 175.316 176.600 -0.181 0.000 1.000 7 E CA -0.086 56.064 56.400 -0.416 0.000 0.914 7 E CB 0.659 30.181 29.700 -0.297 0.000 0.948 7 E HN 0.477 nan 8.360 nan 0.000 0.444 8 L N 4.417 125.496 121.223 -0.240 0.000 2.334 8 L HA 0.560 4.900 4.340 0.000 0.000 0.276 8 L C -0.397 176.479 176.870 0.010 0.000 1.014 8 L CA -1.082 53.761 54.840 0.005 0.000 0.815 8 L CB 1.641 43.712 42.059 0.020 0.000 1.268 8 L HN 0.362 nan 8.230 nan 0.000 0.428 9 V N 1.463 121.454 119.914 0.128 0.000 2.769 9 V HA 0.398 4.518 4.120 0.000 0.000 0.312 9 V C -0.996 175.182 176.094 0.140 0.000 1.058 9 V CA -0.311 62.061 62.300 0.119 0.000 0.952 9 V CB 2.501 34.415 31.823 0.152 0.000 1.019 9 V HN 0.914 nan 8.190 nan 0.000 0.445 10 D N 3.334 123.798 120.400 0.107 0.000 2.217 10 D HA 0.403 5.043 4.640 0.000 0.000 0.248 10 D C -1.290 175.078 176.300 0.114 0.000 1.008 10 D CA -0.391 53.659 54.000 0.082 0.000 0.914 10 D CB 1.569 42.393 40.800 0.040 0.000 1.182 10 D HN 0.390 nan 8.370 nan 0.000 0.451 11 F N 3.291 123.167 119.950 -0.124 0.000 2.532 11 F HA 0.250 4.777 4.527 -0.000 0.000 0.365 11 F C -0.404 175.280 175.800 -0.193 0.000 1.112 11 F CA -0.511 57.413 58.000 -0.125 0.000 1.082 11 F CB 0.737 39.669 39.000 -0.114 0.000 1.319 11 F HN 0.411 nan 8.300 nan 0.000 0.457 12 Q N 3.473 122.716 119.800 -0.928 0.000 2.436 12 Q HA -0.348 3.992 4.340 0.000 0.000 0.264 12 Q C 0.068 175.757 176.000 -0.518 0.000 1.093 12 Q CA 1.174 56.415 55.803 -0.937 0.000 0.994 12 Q CB -1.748 26.409 28.738 -0.968 0.000 1.434 12 Q HN 0.909 nan 8.270 nan 0.000 0.520 13 N N -0.897 117.592 118.700 -0.351 0.000 2.727 13 N HA -0.215 4.525 4.740 0.000 0.000 0.249 13 N C 0.368 175.836 175.510 -0.070 0.000 1.048 13 N CA 1.324 54.289 53.050 -0.141 0.000 0.714 13 N CB -0.475 37.952 38.487 -0.100 0.000 0.959 13 N HN 0.431 nan 8.380 nan 0.000 0.544 14 I N -2.703 117.833 120.570 -0.058 0.000 4.197 14 I HA 0.248 4.418 4.170 0.000 0.000 0.307 14 I C 0.852 176.989 176.117 0.032 0.000 1.236 14 I CA 0.543 61.852 61.300 0.015 0.000 1.321 14 I CB -0.096 37.933 38.000 0.047 0.000 1.309 14 I HN 0.136 nan 8.210 nan 0.000 0.450 15 M N 0.645 120.252 119.600 0.012 0.000 2.755 15 M HA 0.580 5.060 4.480 0.000 0.000 0.273 15 M C -1.902 174.273 176.300 -0.209 0.000 1.278 15 M CA -0.804 54.411 55.300 -0.141 0.000 0.819 15 M CB 2.575 35.030 32.600 -0.242 0.000 1.694 15 M HN 0.057 nan 8.290 nan 0.000 0.460 16 F N -0.305 119.365 119.950 -0.466 0.000 2.626 16 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 16 F C -2.208 173.290 175.800 -0.504 0.000 1.088 16 F CA -0.968 56.777 58.000 -0.425 0.000 0.949 16 F CB 1.098 39.974 39.000 -0.207 0.000 1.322 16 F HN 0.503 nan 8.300 nan 0.000 0.461 17 Y N 0.390 120.763 120.300 0.123 0.000 2.605 17 Y HA 0.856 5.406 4.550 -0.000 0.000 0.343 17 Y C 0.171 176.172 175.900 0.168 0.000 1.036 17 Y CA -1.806 56.312 58.100 0.031 0.000 1.065 17 Y CB 2.425 40.898 38.460 0.021 0.000 1.288 17 Y HN 1.026 nan 8.280 nan 0.000 0.481 18 G N 0.830 109.827 108.800 0.328 0.000 2.731 18 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 18 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 18 G C -1.813 173.229 174.900 0.238 0.000 1.424 18 G CA -0.829 44.424 45.100 0.254 0.000 1.029 18 G HN 0.396 nan 8.290 nan 0.000 0.518 19 D N 0.220 120.724 120.400 0.173 0.000 2.225 19 D HA 0.678 5.318 4.640 0.000 0.000 0.249 19 D C 0.235 176.663 176.300 0.214 0.000 1.052 19 D CA 0.284 54.389 54.000 0.175 0.000 0.909 19 D CB 2.183 43.017 40.800 0.057 0.000 1.186 19 D HN 0.686 nan 8.370 nan 0.000 0.431 20 A N 1.248 124.269 122.820 0.336 0.000 2.606 20 A HA 0.559 4.879 4.320 0.000 0.000 0.293 20 A C -1.134 176.641 177.584 0.318 0.000 1.082 20 A CA -0.826 51.355 52.037 0.240 0.000 0.685 20 A CB 1.792 20.823 19.000 0.051 0.000 1.284 20 A HN 0.461 nan 8.150 nan 0.000 0.408 21 E N 0.521 120.820 120.200 0.165 0.000 2.244 21 E HA 0.714 5.064 4.350 0.000 0.000 0.266 21 E C -1.135 175.553 176.600 0.146 0.000 0.914 21 E CA -0.820 55.674 56.400 0.157 0.000 0.794 21 E CB 1.840 31.566 29.700 0.043 0.000 1.210 21 E HN 0.379 nan 8.360 nan 0.000 0.414 22 V N -0.254 119.790 119.914 0.217 0.000 2.914 22 V HA 0.748 4.868 4.120 0.000 0.000 0.314 22 V C 0.327 176.531 176.094 0.184 0.000 1.084 22 V CA 0.022 62.359 62.300 0.061 0.000 0.963 22 V CB 1.477 33.192 31.823 -0.180 0.000 1.025 22 V HN 1.045 nan 8.190 nan 0.000 0.432 23 G N 1.916 110.818 108.800 0.170 0.000 2.731 23 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 23 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 23 G C 0.286 175.306 174.900 0.201 0.000 1.395 23 G CA 0.199 45.490 45.100 0.319 0.000 0.870 23 G HN 0.880 nan 8.290 nan 0.000 0.591 24 D N 0.279 120.794 120.400 0.193 0.000 2.265 24 D HA -0.132 4.508 4.640 0.000 0.000 0.208 24 D C 1.948 178.311 176.300 0.106 0.000 0.977 24 D CA 1.151 55.230 54.000 0.131 0.000 0.871 24 D CB 0.012 40.890 40.800 0.129 0.000 0.925 24 D HN 0.433 nan 8.370 nan 0.000 0.485 25 N N 0.600 119.373 118.700 0.122 0.000 2.520 25 N HA -0.188 4.552 4.740 0.000 0.000 0.185 25 N C 0.369 175.916 175.510 0.061 0.000 1.068 25 N CA 0.717 53.818 53.050 0.085 0.000 0.911 25 N CB 0.020 38.560 38.487 0.088 0.000 0.961 25 N HN 0.126 nan 8.380 nan 0.000 0.446 26 Q N 0.446 120.288 119.800 0.071 0.000 2.493 26 Q HA -0.190 4.150 4.340 0.000 0.000 0.278 26 Q C -1.188 174.807 176.000 -0.009 0.000 1.216 26 Q CA 0.525 56.350 55.803 0.036 0.000 0.875 26 Q CB -2.017 26.734 28.738 0.020 0.000 1.262 26 Q HN 0.465 nan 8.270 nan 0.000 0.468 27 Q N 1.754 121.556 119.800 0.005 0.000 2.255 27 Q HA 0.211 4.551 4.340 0.000 0.000 0.280 27 Q C -1.991 173.749 176.000 -0.434 0.000 1.068 27 Q CA -0.926 54.779 55.803 -0.162 0.000 0.911 27 Q CB 0.481 29.209 28.738 -0.016 0.000 1.157 27 Q HN 0.328 nan 8.270 nan 0.000 0.380 28 P HA 0.237 nan 4.420 nan 0.000 0.279 28 P C -1.063 175.663 177.300 -0.956 0.000 1.239 28 P CA 0.037 62.828 63.100 -0.514 0.000 0.789 28 P CB 0.631 32.133 31.700 -0.331 0.000 0.933 29 F N -0.790 119.037 119.950 -0.204 0.000 2.645 29 F HA 0.351 4.878 4.527 -0.000 0.000 0.310 29 F C 0.234 175.754 175.800 -0.466 0.000 1.102 29 F CA -0.456 57.288 58.000 -0.427 0.000 0.952 29 F CB 1.679 40.319 39.000 -0.601 0.000 1.326 29 F HN 0.043 nan 8.300 nan 0.000 0.456 30 T N 2.466 116.809 114.554 -0.352 0.000 2.770 30 T HA 0.649 4.999 4.350 0.000 0.000 0.283 30 T C -1.081 173.376 174.700 -0.405 0.000 0.988 30 T CA -0.268 61.672 62.100 -0.266 0.000 0.957 30 T CB 0.221 68.934 68.868 -0.257 0.000 0.930 30 T HN 0.207 nan 8.240 nan 0.000 0.443 31 F N 1.656 121.596 119.950 -0.017 0.000 2.556 31 F HA 0.601 5.128 4.527 0.000 0.000 0.327 31 F C 0.341 176.091 175.800 -0.084 0.000 1.059 31 F CA -1.334 56.617 58.000 -0.081 0.000 0.953 31 F CB 1.285 40.215 39.000 -0.115 0.000 1.227 31 F HN 0.331 nan 8.300 nan 0.000 0.478 32 I N 3.561 124.110 120.570 -0.034 0.000 2.307 32 I HA 0.209 4.379 4.170 0.000 0.000 0.287 32 I C -0.806 175.201 176.117 -0.185 0.000 1.054 32 I CA -0.421 60.741 61.300 -0.230 0.000 1.218 32 I CB 0.646 38.324 38.000 -0.537 0.000 1.398 32 I HN 0.297 nan 8.210 nan 0.000 0.475 33 L N 6.098 127.239 121.223 -0.137 0.000 2.536 33 L HA 0.116 4.456 4.340 0.000 0.000 0.282 33 L C -0.019 176.802 176.870 -0.082 0.000 1.147 33 L CA 0.074 54.909 54.840 -0.007 0.000 0.936 33 L CB -0.435 41.810 42.059 0.309 0.000 1.279 33 L HN 0.521 nan 8.230 nan 0.000 0.461 34 D N 1.587 121.936 120.400 -0.084 0.000 2.412 34 D HA 0.103 4.743 4.640 0.000 0.000 0.224 34 D C 1.264 177.595 176.300 0.052 0.000 1.093 34 D CA -0.450 53.521 54.000 -0.048 0.000 0.850 34 D CB 1.382 42.157 40.800 -0.042 0.000 1.046 34 D HN 0.500 nan 8.370 nan 0.000 0.507 35 T N 0.052 114.647 114.554 0.068 0.000 3.160 35 T HA 0.101 4.451 4.350 0.000 0.000 0.257 35 T C 1.547 176.465 174.700 0.363 0.000 1.147 35 T CA 0.287 62.503 62.100 0.193 0.000 1.064 35 T CB 0.112 68.996 68.868 0.027 0.000 0.949 35 T HN 0.315 nan 8.240 nan 0.000 0.526 36 G N 0.947 109.919 108.800 0.286 0.000 3.088 36 G HA2 0.394 4.354 3.960 0.000 0.000 0.217 36 G HA3 0.394 4.354 3.960 0.000 0.000 0.217 36 G C 0.310 175.450 174.900 0.399 0.000 1.159 36 G CA 0.081 45.423 45.100 0.403 0.000 0.760 36 G HN 0.741 nan 8.290 nan 0.000 0.550 37 S N -1.937 113.938 115.700 0.291 0.000 2.595 37 S HA 0.691 5.161 4.470 0.000 0.000 0.281 37 S C -0.194 174.518 174.600 0.188 0.000 1.117 37 S CA -0.145 58.207 58.200 0.253 0.000 0.873 37 S CB 2.086 65.522 63.200 0.392 0.000 1.108 37 S HN 0.552 nan 8.310 nan 0.000 0.477 38 A N 1.360 124.266 122.820 0.143 0.000 2.637 38 A HA 0.581 4.901 4.320 0.000 0.000 0.293 38 A C -0.183 177.497 177.584 0.161 0.000 1.216 38 A CA -0.512 51.609 52.037 0.141 0.000 0.956 38 A CB -0.884 18.183 19.000 0.110 0.000 1.174 38 A HN 0.751 nan 8.150 nan 0.000 0.525 39 N N -1.137 117.677 118.700 0.190 0.000 2.405 39 N HA 0.701 5.441 4.740 0.000 0.000 0.285 39 N C -1.408 174.251 175.510 0.248 0.000 1.262 39 N CA -0.482 52.714 53.050 0.242 0.000 0.773 39 N CB 2.172 40.807 38.487 0.247 0.000 1.490 39 N HN 0.180 nan 8.380 nan 0.000 0.486 40 L N 1.849 123.247 121.223 0.292 0.000 2.381 40 L HA 0.715 5.055 4.340 0.000 0.000 0.274 40 L C -1.697 175.392 176.870 0.366 0.000 0.988 40 L CA -0.485 54.472 54.840 0.195 0.000 0.824 40 L CB 0.723 42.854 42.059 0.120 0.000 1.263 40 L HN 0.635 nan 8.230 nan 0.000 0.410 41 W N 4.694 126.117 121.300 0.204 0.000 3.033 41 W HA 0.804 5.464 4.660 -0.000 0.000 0.336 41 W C -2.196 174.426 176.519 0.171 0.000 1.173 41 W CA -1.182 56.268 57.345 0.176 0.000 1.185 41 W CB 1.093 30.595 29.460 0.070 0.000 1.425 41 W HN 0.564 nan 8.180 nan 0.000 0.536 42 V N 3.573 123.724 119.914 0.395 0.000 2.841 42 V HA 0.528 4.648 4.120 0.000 0.000 0.310 42 V C -2.179 174.038 176.094 0.204 0.000 1.090 42 V CA -2.500 59.817 62.300 0.027 0.000 0.930 42 V CB 3.109 34.647 31.823 -0.475 0.000 1.014 42 V HN 0.345 nan 8.190 nan 0.000 0.425 43 P HA 0.142 nan 4.420 nan 0.000 0.271 43 P C -0.479 176.956 177.300 0.224 0.000 1.233 43 P CA 0.390 63.643 63.100 0.255 0.000 0.764 43 P CB 1.179 33.072 31.700 0.322 0.000 0.825 44 S N 2.384 118.207 115.700 0.206 0.000 2.610 44 S HA 0.144 4.614 4.470 0.000 0.000 0.273 44 S C 1.639 176.343 174.600 0.173 0.000 1.274 44 S CA -0.726 57.613 58.200 0.232 0.000 1.023 44 S CB 0.440 63.756 63.200 0.193 0.000 0.962 44 S HN 0.308 nan 8.310 nan 0.000 0.523 45 V N 2.824 122.824 119.914 0.143 0.000 3.026 45 V HA -0.028 4.092 4.120 0.000 0.000 0.265 45 V C 1.859 178.003 176.094 0.082 0.000 1.121 45 V CA 1.473 63.828 62.300 0.093 0.000 1.142 45 V CB -0.999 30.852 31.823 0.047 0.000 0.730 45 V HN 0.836 nan 8.190 nan 0.000 0.503 46 K N -0.216 120.249 120.400 0.108 0.000 2.296 46 K HA 0.079 4.399 4.320 0.000 0.000 0.200 46 K C 1.168 177.826 176.600 0.096 0.000 1.048 46 K CA 0.806 57.158 56.287 0.108 0.000 0.966 46 K CB -0.133 32.473 32.500 0.175 0.000 0.754 46 K HN 0.624 nan 8.250 nan 0.000 0.466 47 c N 2.513 121.173 118.600 0.100 0.000 2.648 47 c HA 0.053 4.623 4.570 0.000 0.000 0.415 47 c C 1.903 176.033 174.090 0.067 0.000 1.366 47 c CA 0.081 56.459 56.329 0.082 0.000 1.756 47 c CB -0.143 42.423 42.510 0.094 0.000 2.549 47 c HN 0.562 nan 8.230 nan 0.000 0.597 48 T N 1.963 116.547 114.554 0.051 0.000 3.022 48 T HA 0.109 4.459 4.350 0.000 0.000 0.250 48 T C 0.698 175.421 174.700 0.037 0.000 1.060 48 T CA 0.152 62.275 62.100 0.039 0.000 1.013 48 T CB -0.497 68.388 68.868 0.028 0.000 0.982 48 T HN 0.725 nan 8.240 nan 0.000 0.508 49 T N 2.534 117.116 114.554 0.046 0.000 2.934 49 T HA 0.342 4.692 4.350 0.000 0.000 0.321 49 T C 1.728 176.457 174.700 0.049 0.000 1.080 49 T CA 0.305 62.435 62.100 0.049 0.000 1.132 49 T CB 0.553 69.460 68.868 0.066 0.000 1.039 49 T HN 0.414 nan 8.240 nan 0.000 0.543 50 A N 2.880 125.721 122.820 0.035 0.000 2.076 50 A HA 0.026 4.346 4.320 0.000 0.000 0.220 50 A C 2.439 180.030 177.584 0.012 0.000 1.160 50 A CA 1.764 53.811 52.037 0.015 0.000 0.653 50 A CB -1.079 17.924 19.000 0.005 0.000 0.801 50 A HN 0.949 nan 8.150 nan 0.000 0.455 51 G N -0.923 107.914 108.800 0.061 0.000 2.404 51 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 51 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 51 G C 1.530 176.446 174.900 0.027 0.000 1.174 51 G CA 1.227 46.367 45.100 0.066 0.000 0.780 51 G HN 0.515 nan 8.290 nan 0.000 0.537 52 c N 0.612 119.301 118.600 0.148 0.000 2.419 52 c HA 0.091 4.661 4.570 0.000 0.000 0.281 52 c C 2.845 176.948 174.090 0.022 0.000 1.336 52 c CA 0.186 56.591 56.329 0.127 0.000 1.770 52 c CB -1.117 41.484 42.510 0.152 0.000 1.929 52 c HN 0.420 nan 8.230 nan 0.000 0.509 53 L N 0.979 122.201 121.223 -0.002 0.000 2.187 53 L HA -0.138 4.202 4.340 0.000 0.000 0.213 53 L C 2.403 179.230 176.870 -0.072 0.000 1.100 53 L CA 2.036 56.858 54.840 -0.030 0.000 0.765 53 L CB -0.716 41.326 42.059 -0.028 0.000 0.904 53 L HN 0.558 nan 8.230 nan 0.000 0.437 54 T N -4.607 109.880 114.554 -0.112 0.000 3.176 54 T HA 0.192 4.542 4.350 0.000 0.000 0.263 54 T C 0.468 175.053 174.700 -0.192 0.000 1.021 54 T CA -0.511 61.495 62.100 -0.157 0.000 0.905 54 T CB 0.219 68.980 68.868 -0.179 0.000 1.057 54 T HN -0.088 nan 8.240 nan 0.000 0.558 55 K N 1.180 121.491 120.400 -0.148 0.000 2.295 55 K HA 0.442 4.762 4.320 0.000 0.000 0.239 55 K C -0.974 175.613 176.600 -0.022 0.000 0.991 55 K CA -0.813 55.415 56.287 -0.098 0.000 0.845 55 K CB 0.926 33.384 32.500 -0.069 0.000 1.197 55 K HN 0.260 nan 8.250 nan 0.000 0.441 56 H N 0.618 119.718 119.070 0.050 0.000 2.767 56 H HA 0.249 4.805 4.556 0.000 0.000 0.316 56 H C -0.123 175.426 175.328 0.369 0.000 1.059 56 H CA 0.160 56.294 56.048 0.143 0.000 1.461 56 H CB 0.239 30.054 29.762 0.088 0.000 1.475 56 H HN 0.150 nan 8.280 nan 0.000 0.531 57 L N 2.846 124.305 121.223 0.392 0.000 2.352 57 L HA 0.290 4.630 4.340 0.000 0.000 0.269 57 L C -0.570 176.645 176.870 0.576 0.000 1.034 57 L CA -1.137 53.949 54.840 0.411 0.000 0.806 57 L CB 0.967 43.152 42.059 0.211 0.000 1.244 57 L HN 0.569 nan 8.230 nan 0.000 0.447 58 Y N 1.301 121.836 120.300 0.393 0.000 2.353 58 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 58 Y C -0.537 175.508 175.900 0.242 0.000 0.972 58 Y CA -0.809 57.545 58.100 0.424 0.000 1.157 58 Y CB 0.938 39.606 38.460 0.347 0.000 1.157 58 Y HN 0.417 nan 8.280 nan 0.000 0.495 59 D N 4.190 124.393 120.400 -0.329 0.000 2.485 59 D HA 0.085 4.725 4.640 0.000 0.000 0.221 59 D C 0.936 176.818 176.300 -0.695 0.000 1.112 59 D CA 0.241 54.005 54.000 -0.393 0.000 0.911 59 D CB 1.045 41.753 40.800 -0.153 0.000 1.019 59 D HN 0.781 nan 8.370 nan 0.000 0.516 60 S N 1.352 116.481 115.700 -0.951 0.000 2.400 60 S HA -0.213 4.257 4.470 0.000 0.000 0.232 60 S C 1.632 175.917 174.600 -0.525 0.000 1.025 60 S CA 1.172 58.861 58.200 -0.852 0.000 0.993 60 S CB -0.312 62.264 63.200 -1.041 0.000 0.808 60 S HN 0.355 nan 8.310 nan 0.000 0.478 61 S N 0.435 115.913 115.700 -0.370 0.000 2.851 61 S HA 0.293 4.763 4.470 0.000 0.000 0.227 61 S C 0.750 175.298 174.600 -0.087 0.000 0.958 61 S CA -0.317 57.776 58.200 -0.178 0.000 0.990 61 S CB -0.317 62.808 63.200 -0.125 0.000 0.790 61 S HN 0.596 nan 8.310 nan 0.000 0.509 62 K N 0.540 120.887 120.400 -0.089 0.000 2.520 62 K HA 0.233 4.553 4.320 0.000 0.000 0.206 62 K C -0.228 176.393 176.600 0.035 0.000 1.122 62 K CA -0.046 56.227 56.287 -0.023 0.000 1.045 62 K CB 1.120 33.598 32.500 -0.037 0.000 0.932 62 K HN 0.254 nan 8.250 nan 0.000 0.571 63 S N 1.604 117.350 115.700 0.076 0.000 2.640 63 S HA 0.168 4.638 4.470 0.000 0.000 0.320 63 S C 1.087 175.806 174.600 0.198 0.000 1.097 63 S CA -0.842 57.457 58.200 0.166 0.000 1.092 63 S CB 0.620 63.987 63.200 0.278 0.000 0.988 63 S HN 0.219 nan 8.310 nan 0.000 0.470 64 R N 3.078 123.667 120.500 0.149 0.000 2.127 64 R HA -0.084 4.256 4.340 0.000 0.000 0.238 64 R C 1.412 177.809 176.300 0.162 0.000 1.134 64 R CA 1.916 58.099 56.100 0.138 0.000 0.975 64 R CB -2.220 28.138 30.300 0.097 0.000 0.865 64 R HN 0.698 nan 8.270 nan 0.000 0.447 65 T N -2.437 112.225 114.554 0.181 0.000 3.148 65 T HA -0.034 4.316 4.350 0.000 0.000 0.253 65 T C 0.541 175.375 174.700 0.223 0.000 1.134 65 T CA -0.520 61.682 62.100 0.171 0.000 1.051 65 T CB -0.573 68.387 68.868 0.153 0.000 0.959 65 T HN 0.254 nan 8.240 nan 0.000 0.525 66 Y N 2.625 123.035 120.300 0.183 0.000 2.702 66 Y HA 0.246 4.796 4.550 0.000 0.000 0.336 66 Y C 0.261 176.266 175.900 0.175 0.000 1.235 66 Y CA -0.848 57.392 58.100 0.233 0.000 1.492 66 Y CB 0.284 38.879 38.460 0.225 0.000 1.308 66 Y HN 0.267 nan 8.280 nan 0.000 0.589 67 E N 6.580 126.360 120.200 -0.699 0.000 2.316 67 E HA 0.189 4.539 4.350 0.000 0.000 0.254 67 E C -1.180 174.970 176.600 -0.751 0.000 0.902 67 E CA -1.031 55.029 56.400 -0.568 0.000 0.801 67 E CB 0.703 30.286 29.700 -0.194 0.000 1.270 67 E HN 0.642 nan 8.360 nan 0.000 0.414 68 K N 3.513 123.475 120.400 -0.730 0.000 2.382 68 K HA 0.054 4.374 4.320 0.000 0.000 0.275 68 K C -0.283 176.271 176.600 -0.077 0.000 1.009 68 K CA -0.015 56.112 56.287 -0.266 0.000 0.970 68 K CB 1.744 34.248 32.500 0.007 0.000 0.934 68 K HN 0.495 nan 8.250 nan 0.000 0.479 69 D N 1.517 121.947 120.400 0.050 0.000 2.753 69 D HA 0.048 4.688 4.640 0.000 0.000 0.291 69 D C 1.143 177.508 176.300 0.107 0.000 1.075 69 D CA 1.214 55.253 54.000 0.065 0.000 0.946 69 D CB 0.299 41.156 40.800 0.095 0.000 1.376 69 D HN 0.804 nan 8.370 nan 0.000 0.482 70 G N 0.785 109.696 108.800 0.185 0.000 2.220 70 G HA2 -0.278 3.682 3.960 0.000 0.000 0.269 70 G HA3 -0.278 3.682 3.960 0.000 0.000 0.269 70 G C 0.545 175.528 174.900 0.139 0.000 0.977 70 G CA 1.073 46.223 45.100 0.083 0.000 0.634 70 G HN 0.432 nan 8.290 nan 0.000 0.539 71 T N 2.182 116.860 114.554 0.206 0.000 2.867 71 T HA 0.400 4.750 4.350 0.000 0.000 0.297 71 T C 0.697 175.494 174.700 0.161 0.000 0.989 71 T CA 0.353 62.570 62.100 0.196 0.000 1.159 71 T CB 0.852 69.892 68.868 0.286 0.000 0.928 71 T HN 0.318 nan 8.240 nan 0.000 0.538 72 K N 2.620 123.067 120.400 0.079 0.000 2.382 72 K HA 0.409 4.729 4.320 0.000 0.000 0.275 72 K C -0.227 176.312 176.600 -0.103 0.000 1.009 72 K CA -0.084 56.209 56.287 0.009 0.000 0.970 72 K CB 0.462 32.965 32.500 0.004 0.000 0.934 72 K HN 0.372 nan 8.250 nan 0.000 0.479 73 V N 0.562 120.335 119.914 -0.234 0.000 3.130 73 V HA 0.509 4.629 4.120 0.000 0.000 0.310 73 V C -0.916 175.010 176.094 -0.279 0.000 1.158 73 V CA -1.009 61.082 62.300 -0.349 0.000 1.029 73 V CB 2.153 33.509 31.823 -0.778 0.000 1.057 73 V HN 0.769 nan 8.190 nan 0.000 0.436 74 E N 1.986 122.034 120.200 -0.253 0.000 2.343 74 E HA 0.409 4.759 4.350 0.000 0.000 0.260 74 E C -1.555 174.885 176.600 -0.267 0.000 0.908 74 E CA -0.711 55.545 56.400 -0.239 0.000 0.814 74 E CB 1.405 31.005 29.700 -0.166 0.000 1.302 74 E HN 0.587 nan 8.360 nan 0.000 0.408 75 M N 3.204 122.593 119.600 -0.352 0.000 2.120 75 M HA 0.329 4.809 4.480 0.000 0.000 0.354 75 M C -0.723 175.274 176.300 -0.506 0.000 1.287 75 M CA -0.355 54.675 55.300 -0.451 0.000 1.103 75 M CB 0.667 32.959 32.600 -0.512 0.000 1.623 75 M HN 0.386 nan 8.290 nan 0.000 0.471 76 N N 4.227 122.626 118.700 -0.500 0.000 2.392 76 N HA 0.498 5.238 4.740 0.000 0.000 0.283 76 N C -1.423 173.844 175.510 -0.404 0.000 1.003 76 N CA -0.182 52.662 53.050 -0.343 0.000 0.892 76 N CB 1.574 39.961 38.487 -0.167 0.000 1.193 76 N HN 0.420 nan 8.380 nan 0.000 0.487 77 Y N -0.677 119.594 120.300 -0.048 0.000 2.602 77 Y HA 0.268 4.818 4.550 0.000 0.000 0.342 77 Y C 1.522 177.450 175.900 0.047 0.000 1.029 77 Y CA -1.015 57.092 58.100 0.012 0.000 1.080 77 Y CB 0.881 39.322 38.460 -0.033 0.000 1.284 77 Y HN 0.090 nan 8.280 nan 0.000 0.485 78 V N -0.204 119.872 119.914 0.269 0.000 2.490 78 V HA -0.221 3.899 4.120 0.000 0.000 0.250 78 V C 1.335 177.542 176.094 0.188 0.000 1.061 78 V CA 2.459 64.868 62.300 0.182 0.000 1.064 78 V CB -0.487 31.440 31.823 0.174 0.000 0.670 78 V HN 0.817 nan 8.190 nan 0.000 0.461 79 S N -0.943 114.904 115.700 0.244 0.000 2.575 79 S HA 0.478 4.948 4.470 0.000 0.000 0.215 79 S C 0.615 175.441 174.600 0.377 0.000 0.966 79 S CA 0.685 59.058 58.200 0.288 0.000 0.911 79 S CB 0.456 63.857 63.200 0.335 0.000 0.780 79 S HN 0.812 nan 8.310 nan 0.000 0.514 80 G N -0.207 108.770 108.800 0.294 0.000 2.320 80 G HA2 0.382 4.342 3.960 0.000 0.000 0.297 80 G HA3 0.382 4.342 3.960 0.000 0.000 0.297 80 G C -1.528 173.426 174.900 0.089 0.000 1.344 80 G CA -0.740 44.526 45.100 0.276 0.000 0.851 80 G HN -0.002 nan 8.290 nan 0.000 0.567 81 T N -0.316 114.251 114.554 0.021 0.000 2.886 81 T HA 0.710 5.060 4.350 0.000 0.000 0.292 81 T C -0.565 174.014 174.700 -0.202 0.000 1.012 81 T CA -0.470 61.566 62.100 -0.106 0.000 0.982 81 T CB 1.949 70.770 68.868 -0.079 0.000 1.018 81 T HN 0.762 nan 8.240 nan 0.000 0.451 82 V N 1.760 121.460 119.914 -0.357 0.000 2.914 82 V HA 0.807 4.927 4.120 0.000 0.000 0.314 82 V C -0.330 175.511 176.094 -0.421 0.000 1.084 82 V CA -0.681 61.316 62.300 -0.505 0.000 0.963 82 V CB 2.442 33.662 31.823 -1.005 0.000 1.025 82 V HN 0.948 nan 8.190 nan 0.000 0.432 83 S N 0.409 115.891 115.700 -0.364 0.000 2.549 83 S HA 0.966 5.436 4.470 0.000 0.000 0.280 83 S C 0.031 174.479 174.600 -0.252 0.000 1.109 83 S CA 0.062 58.098 58.200 -0.272 0.000 0.905 83 S CB 2.028 65.127 63.200 -0.169 0.000 1.081 83 S HN 1.375 nan 8.310 nan 0.000 0.477 84 G N 1.029 109.691 108.800 -0.230 0.000 2.364 84 G HA2 0.573 4.533 3.960 0.000 0.000 0.286 84 G HA3 0.573 4.533 3.960 0.000 0.000 0.286 84 G C -2.053 172.749 174.900 -0.164 0.000 1.241 84 G CA -0.631 44.337 45.100 -0.220 0.000 0.887 84 G HN 0.781 nan 8.290 nan 0.000 0.484 85 F N -1.546 118.306 119.950 -0.164 0.000 2.603 85 F HA 0.881 5.408 4.527 -0.000 0.000 0.317 85 F C -0.956 174.736 175.800 -0.180 0.000 1.066 85 F CA -1.917 55.984 58.000 -0.164 0.000 0.941 85 F CB 1.112 40.084 39.000 -0.047 0.000 1.291 85 F HN 0.335 nan 8.300 nan 0.000 0.472 86 F N 1.182 121.188 119.950 0.094 0.000 2.410 86 F HA 0.615 5.142 4.527 0.000 0.000 0.334 86 F C 0.518 176.309 175.800 -0.015 0.000 1.134 86 F CA 0.123 58.091 58.000 -0.054 0.000 1.227 86 F CB 1.288 40.266 39.000 -0.038 0.000 1.194 86 F HN 0.623 nan 8.300 nan 0.000 0.571 87 S N 1.143 116.841 115.700 -0.003 0.000 2.615 87 S HA 0.510 4.980 4.470 0.000 0.000 0.269 87 S C -1.390 173.094 174.600 -0.194 0.000 1.161 87 S CA -1.117 57.021 58.200 -0.104 0.000 0.817 87 S CB 2.541 65.680 63.200 -0.103 0.000 1.131 87 S HN 0.534 nan 8.310 nan 0.000 0.467 88 K N 0.951 121.371 120.400 0.034 0.000 2.422 88 K HA 0.687 5.007 4.320 0.000 0.000 0.251 88 K C -1.975 174.867 176.600 0.404 0.000 0.933 88 K CA -0.436 55.981 56.287 0.218 0.000 0.798 88 K CB 1.698 34.224 32.500 0.043 0.000 1.238 88 K HN 0.674 nan 8.250 nan 0.000 0.428 89 D N 2.048 122.730 120.400 0.469 0.000 2.792 89 D HA 0.119 4.759 4.640 0.000 0.000 0.335 89 D C -1.711 174.716 176.300 0.211 0.000 1.353 89 D CA -0.579 53.645 54.000 0.374 0.000 0.839 89 D CB 1.116 42.242 40.800 0.542 0.000 1.396 89 D HN 0.436 nan 8.370 nan 0.000 0.479 90 L N 2.078 123.396 121.223 0.159 0.000 2.363 90 L HA 0.336 4.676 4.340 0.000 0.000 0.286 90 L C -0.752 176.134 176.870 0.028 0.000 1.106 90 L CA -0.062 54.834 54.840 0.093 0.000 0.859 90 L CB 0.317 42.431 42.059 0.092 0.000 1.223 90 L HN 0.134 nan 8.230 nan 0.000 0.446 91 V N 4.446 124.355 119.914 -0.008 0.000 2.498 91 V HA 0.384 4.504 4.120 0.000 0.000 0.279 91 V C 0.400 176.447 176.094 -0.078 0.000 1.048 91 V CA -0.260 61.983 62.300 -0.095 0.000 0.967 91 V CB 1.411 33.134 31.823 -0.167 0.000 0.988 91 V HN 0.800 nan 8.190 nan 0.000 0.473 92 T N 4.691 119.204 114.554 -0.068 0.000 2.864 92 T HA 0.506 4.856 4.350 0.000 0.000 0.299 92 T C -0.509 174.154 174.700 -0.061 0.000 1.011 92 T CA -0.313 61.758 62.100 -0.048 0.000 0.975 92 T CB 1.294 70.158 68.868 -0.007 0.000 0.962 92 T HN 0.336 nan 8.240 nan 0.000 0.448 93 V N 3.283 123.147 119.914 -0.084 0.000 2.459 93 V HA 0.761 4.881 4.120 0.000 0.000 0.295 93 V C 1.244 177.318 176.094 -0.034 0.000 1.029 93 V CA 0.246 62.496 62.300 -0.082 0.000 0.874 93 V CB 0.788 32.522 31.823 -0.148 0.000 0.985 93 V HN 1.149 nan 8.190 nan 0.000 0.438 94 G N 5.457 114.258 108.800 0.002 0.000 2.677 94 G HA2 -0.380 3.580 3.960 0.000 0.000 0.321 94 G HA3 -0.380 3.580 3.960 0.000 0.000 0.321 94 G C 0.466 175.382 174.900 0.027 0.000 1.181 94 G CA 1.138 46.258 45.100 0.033 0.000 0.965 94 G HN 1.327 nan 8.290 nan 0.000 0.548 95 N N 0.012 118.724 118.700 0.020 0.000 2.160 95 N HA 0.432 5.172 4.740 0.000 0.000 0.226 95 N C 0.448 175.962 175.510 0.006 0.000 1.256 95 N CA 0.070 53.131 53.050 0.017 0.000 0.890 95 N CB 0.240 38.740 38.487 0.023 0.000 1.116 95 N HN 0.672 nan 8.380 nan 0.000 0.517 96 L N 0.396 121.616 121.223 -0.006 0.000 2.332 96 L HA 0.750 5.090 4.340 0.000 0.000 0.269 96 L C -0.018 176.837 176.870 -0.025 0.000 1.016 96 L CA -0.999 53.833 54.840 -0.014 0.000 0.809 96 L CB 1.686 43.732 42.059 -0.022 0.000 1.280 96 L HN 0.280 nan 8.230 nan 0.000 0.447 97 S N 1.292 116.979 115.700 -0.021 0.000 2.565 97 S HA 0.840 5.310 4.470 0.000 0.000 0.269 97 S C -1.204 173.389 174.600 -0.011 0.000 1.153 97 S CA -0.850 57.336 58.200 -0.022 0.000 0.835 97 S CB 2.116 65.316 63.200 -0.002 0.000 1.122 97 S HN 0.694 nan 8.310 nan 0.000 0.462 98 L N -2.386 118.835 121.223 -0.003 0.000 2.666 98 L HA 0.691 5.031 4.340 0.000 0.000 0.259 98 L C -3.423 173.496 176.870 0.083 0.000 0.919 98 L CA -1.959 52.900 54.840 0.032 0.000 0.927 98 L CB 1.498 43.572 42.059 0.025 0.000 1.423 98 L HN 0.372 nan 8.230 nan 0.000 0.426 99 P HA 0.095 nan 4.420 nan 0.000 0.258 99 P C -1.635 175.784 177.300 0.197 0.000 1.187 99 P CA 0.778 63.953 63.100 0.125 0.000 0.767 99 P CB -0.078 31.672 31.700 0.085 0.000 0.770 100 Y N 2.753 123.084 120.300 0.053 0.000 2.562 100 Y HA 0.439 4.989 4.550 -0.000 0.000 0.343 100 Y C 0.257 176.259 175.900 0.171 0.000 1.025 100 Y CA -1.267 56.870 58.100 0.062 0.000 1.082 100 Y CB 2.050 40.518 38.460 0.013 0.000 1.264 100 Y HN 0.083 nan 8.280 nan 0.000 0.478 101 K N 5.209 125.415 120.400 -0.322 0.000 2.264 101 K HA 0.350 4.670 4.320 0.000 0.000 0.277 101 K C -1.500 175.150 176.600 0.083 0.000 1.067 101 K CA -0.292 55.906 56.287 -0.148 0.000 0.900 101 K CB 0.071 32.338 32.500 -0.388 0.000 1.124 101 K HN 0.512 nan 8.250 nan 0.000 0.469 102 F N 2.892 122.906 119.950 0.106 0.000 2.746 102 F HA 0.650 5.177 4.527 -0.000 0.000 0.378 102 F C -0.778 175.192 175.800 0.283 0.000 1.165 102 F CA -1.550 56.574 58.000 0.208 0.000 1.089 102 F CB 0.485 39.564 39.000 0.132 0.000 1.439 102 F HN 0.138 nan 8.300 nan 0.000 0.516 103 I N 0.741 121.407 120.570 0.160 0.000 2.436 103 I HA 0.315 4.485 4.170 0.000 0.000 0.289 103 I C -0.849 175.177 176.117 -0.152 0.000 1.010 103 I CA -0.603 60.614 61.300 -0.139 0.000 1.098 103 I CB 1.871 39.801 38.000 -0.117 0.000 1.266 103 I HN 0.615 nan 8.210 nan 0.000 0.434 104 E N 4.956 124.839 120.200 -0.528 0.000 2.146 104 E HA 0.387 4.737 4.350 0.000 0.000 0.282 104 E C -1.100 175.216 176.600 -0.473 0.000 0.989 104 E CA -0.549 55.563 56.400 -0.478 0.000 0.799 104 E CB 1.609 30.766 29.700 -0.905 0.000 1.088 104 E HN 0.305 nan 8.360 nan 0.000 0.397 105 V N 6.413 126.242 119.914 -0.142 0.000 2.509 105 V HA 0.157 4.277 4.120 0.000 0.000 0.284 105 V C 1.029 177.087 176.094 -0.061 0.000 1.047 105 V CA 0.067 62.281 62.300 -0.143 0.000 0.952 105 V CB 1.137 32.898 31.823 -0.104 0.000 0.988 105 V HN 0.687 nan 8.190 nan 0.000 0.469 106 I N -0.214 120.318 120.570 -0.064 0.000 4.338 106 I HA 0.485 4.655 4.170 0.000 0.000 0.315 106 I C 0.281 176.392 176.117 -0.010 0.000 1.262 106 I CA 0.115 61.425 61.300 0.016 0.000 1.298 106 I CB 0.815 38.865 38.000 0.083 0.000 1.257 106 I HN 0.561 nan 8.210 nan 0.000 0.444 107 D N 1.991 122.352 120.400 -0.065 0.000 2.308 107 D HA 0.384 5.024 4.640 0.000 0.000 0.242 107 D C 0.445 176.669 176.300 -0.126 0.000 1.059 107 D CA 0.015 53.974 54.000 -0.068 0.000 0.830 107 D CB 1.737 42.500 40.800 -0.063 0.000 1.161 107 D HN 0.283 nan 8.370 nan 0.000 0.494 108 T N 0.181 114.686 114.554 -0.081 0.000 3.144 108 T HA 0.141 4.491 4.350 0.000 0.000 0.290 108 T C 0.928 175.627 174.700 -0.003 0.000 0.966 108 T CA -0.405 61.630 62.100 -0.109 0.000 0.907 108 T CB -0.204 68.566 68.868 -0.163 0.000 1.152 108 T HN 0.177 nan 8.240 nan 0.000 0.532 109 N N 2.482 121.187 118.700 0.010 0.000 2.149 109 N HA -0.034 4.706 4.740 0.000 0.000 0.188 109 N C 1.991 177.535 175.510 0.057 0.000 1.019 109 N CA 1.662 54.733 53.050 0.035 0.000 0.857 109 N CB -0.703 37.795 38.487 0.020 0.000 0.997 109 N HN 0.659 nan 8.380 nan 0.000 0.426 110 G N -1.339 107.490 108.800 0.049 0.000 2.807 110 G HA2 -0.130 3.830 3.960 0.000 0.000 0.207 110 G HA3 -0.130 3.830 3.960 0.000 0.000 0.207 110 G C 0.274 175.293 174.900 0.198 0.000 1.151 110 G CA -0.081 45.067 45.100 0.080 0.000 0.800 110 G HN 0.227 nan 8.290 nan 0.000 0.523 111 F N 1.163 121.104 119.950 -0.016 0.000 2.841 111 F HA 0.424 4.951 4.527 0.000 0.000 0.358 111 F C -0.183 175.672 175.800 0.092 0.000 1.261 111 F CA -1.549 56.466 58.000 0.025 0.000 1.233 111 F CB 0.316 39.282 39.000 -0.057 0.000 1.008 111 F HN -0.062 nan 8.300 nan 0.000 0.507 112 E N -0.008 120.230 120.200 0.062 0.000 2.320 112 E HA 0.384 4.734 4.350 0.000 0.000 0.264 112 E C -1.830 174.778 176.600 0.013 0.000 0.923 112 E CA -1.680 54.720 56.400 -0.000 0.000 0.796 112 E CB 1.045 30.766 29.700 0.035 0.000 1.262 112 E HN -0.010 nan 8.360 nan 0.000 0.428 113 P HA 0.043 nan 4.420 nan 0.000 0.242 113 P C 0.902 178.153 177.300 -0.081 0.000 1.197 113 P CA 0.572 63.654 63.100 -0.030 0.000 0.765 113 P CB 0.246 31.939 31.700 -0.012 0.000 0.936 114 T N -0.691 113.789 114.554 -0.123 0.000 2.597 114 T HA -0.269 4.081 4.350 0.000 0.000 0.267 114 T C 1.489 176.033 174.700 -0.260 0.000 1.053 114 T CA 1.504 63.486 62.100 -0.197 0.000 1.165 114 T CB -1.000 67.682 68.868 -0.311 0.000 0.863 114 T HN 0.095 nan 8.240 nan 0.000 0.427 115 Y N 1.992 121.942 120.300 -0.582 0.000 2.053 115 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 115 Y C 2.803 178.462 175.900 -0.401 0.000 1.159 115 Y CA 1.708 59.483 58.100 -0.543 0.000 1.125 115 Y CB -1.077 37.166 38.460 -0.362 0.000 0.969 115 Y HN 0.176 nan 8.280 nan 0.000 0.492 116 T N 0.526 114.931 114.554 -0.249 0.000 2.881 116 T HA -0.155 4.195 4.350 0.000 0.000 0.270 116 T C 2.056 176.588 174.700 -0.279 0.000 1.068 116 T CA 1.166 63.088 62.100 -0.297 0.000 1.131 116 T CB -0.671 68.112 68.868 -0.143 0.000 0.871 116 T HN 0.474 nan 8.240 nan 0.000 0.479 117 A N 1.454 124.142 122.820 -0.219 0.000 1.872 117 A HA 0.101 4.421 4.320 0.000 0.000 0.214 117 A C 1.735 179.175 177.584 -0.240 0.000 1.187 117 A CA 0.606 52.540 52.037 -0.171 0.000 0.614 117 A CB -0.413 18.528 19.000 -0.099 0.000 0.826 117 A HN 0.451 nan 8.150 nan 0.000 0.442 118 S N -0.326 115.195 115.700 -0.298 0.000 2.608 118 S HA 0.299 4.769 4.470 0.000 0.000 0.261 118 S C 1.238 175.541 174.600 -0.496 0.000 1.314 118 S CA 0.269 58.269 58.200 -0.334 0.000 0.992 118 S CB 0.975 64.127 63.200 -0.080 0.000 0.935 118 S HN 0.592 nan 8.310 nan 0.000 0.564 119 T N -0.962 113.296 114.554 -0.493 0.000 3.040 119 T HA 0.206 4.556 4.350 0.000 0.000 0.250 119 T C 0.428 174.742 174.700 -0.642 0.000 1.058 119 T CA -0.263 61.535 62.100 -0.503 0.000 0.988 119 T CB -0.534 68.132 68.868 -0.338 0.000 0.993 119 T HN 0.548 nan 8.240 nan 0.000 0.519 120 F N 1.574 121.009 119.950 -0.859 0.000 2.403 120 F HA 0.575 5.102 4.527 0.000 0.000 0.320 120 F C 0.557 176.116 175.800 -0.402 0.000 1.176 120 F CA -1.048 56.501 58.000 -0.753 0.000 1.206 120 F CB 0.640 39.199 39.000 -0.735 0.000 1.235 120 F HN -0.255 nan 8.300 nan 0.000 0.565 121 D N 0.479 120.744 120.400 -0.225 0.000 2.431 121 D HA 0.248 4.888 4.640 0.000 0.000 0.235 121 D C 0.779 177.080 176.300 0.000 0.000 0.980 121 D CA 0.922 54.822 54.000 -0.166 0.000 0.912 121 D CB 0.573 41.298 40.800 -0.124 0.000 1.056 121 D HN 0.733 nan 8.370 nan 0.000 0.494 122 G N -0.115 108.525 108.800 -0.268 0.000 2.866 122 G HA2 0.646 4.606 3.960 0.000 0.000 0.289 122 G HA3 0.646 4.606 3.960 0.000 0.000 0.289 122 G C -1.409 173.163 174.900 -0.547 0.000 1.396 122 G CA -0.605 44.026 45.100 -0.782 0.000 0.848 122 G HN -0.025 nan 8.290 nan 0.000 0.515 123 I N 0.256 120.208 120.570 -1.031 0.000 2.474 123 I HA 0.441 4.611 4.170 0.000 0.000 0.294 123 I C -0.854 175.109 176.117 -0.258 0.000 1.005 123 I CA -0.669 60.337 61.300 -0.489 0.000 1.113 123 I CB 2.325 40.066 38.000 -0.432 0.000 1.289 123 I HN 0.205 nan 8.210 nan 0.000 0.436 124 L N 5.758 126.872 121.223 -0.183 0.000 2.337 124 L HA 0.582 4.922 4.340 0.000 0.000 0.269 124 L C 0.377 177.149 176.870 -0.164 0.000 1.018 124 L CA -0.354 54.296 54.840 -0.317 0.000 0.876 124 L CB 0.827 42.515 42.059 -0.618 0.000 1.236 124 L HN 0.740 nan 8.230 nan 0.000 0.436 125 G N 4.034 112.803 108.800 -0.052 0.000 2.491 125 G HA2 0.362 4.322 3.960 0.000 0.000 0.242 125 G HA3 0.362 4.322 3.960 0.000 0.000 0.242 125 G C -0.002 174.887 174.900 -0.020 0.000 1.266 125 G CA -0.330 44.786 45.100 0.028 0.000 0.844 125 G HN 0.705 nan 8.290 nan 0.000 0.571 126 L N 2.421 123.663 121.223 0.031 0.000 3.347 126 L HA 0.300 4.640 4.340 0.000 0.000 0.306 126 L C 1.356 178.469 176.870 0.405 0.000 1.301 126 L CA -0.388 54.458 54.840 0.010 0.000 0.985 126 L CB 0.449 42.256 42.059 -0.419 0.000 1.400 126 L HN 0.698 nan 8.230 nan 0.000 0.601 127 G N -0.855 108.163 108.800 0.364 0.000 2.630 127 G HA2 0.277 4.237 3.960 0.000 0.000 0.223 127 G HA3 0.277 4.237 3.960 0.000 0.000 0.223 127 G C -1.374 173.687 174.900 0.268 0.000 1.434 127 G CA -0.301 45.043 45.100 0.408 0.000 1.057 127 G HN 0.013 nan 8.290 nan 0.000 0.570 128 W N -0.494 120.805 121.300 -0.001 0.000 2.436 128 W HA 0.526 5.186 4.660 0.000 0.000 0.347 128 W C 1.588 178.106 176.519 -0.001 0.000 1.136 128 W CA -0.712 56.642 57.345 0.015 0.000 1.286 128 W CB 1.666 31.019 29.460 -0.178 0.000 1.253 128 W HN 0.538 nan 8.180 nan 0.000 0.617 129 K N 0.537 121.074 120.400 0.228 0.000 2.034 129 K HA -0.280 4.040 4.320 0.000 0.000 0.214 129 K C 1.037 177.689 176.600 0.086 0.000 1.051 129 K CA 2.323 58.681 56.287 0.119 0.000 0.931 129 K CB -0.182 32.375 32.500 0.096 0.000 0.715 129 K HN 0.476 nan 8.250 nan 0.000 0.446 130 D N 0.667 121.123 120.400 0.092 0.000 2.311 130 D HA -0.156 4.484 4.640 0.000 0.000 0.212 130 D C 1.711 177.995 176.300 -0.027 0.000 0.972 130 D CA 0.656 54.668 54.000 0.020 0.000 0.887 130 D CB 0.020 40.816 40.800 -0.007 0.000 0.915 130 D HN 0.209 nan 8.370 nan 0.000 0.497 131 L N 0.542 121.744 121.223 -0.034 0.000 2.270 131 L HA 0.035 4.375 4.340 0.000 0.000 0.210 131 L C 1.043 177.883 176.870 -0.050 0.000 1.104 131 L CA 0.376 55.143 54.840 -0.122 0.000 0.804 131 L CB -0.336 41.590 42.059 -0.222 0.000 0.937 131 L HN -0.123 nan 8.230 nan 0.000 0.450 132 S N -0.431 115.276 115.700 0.012 0.000 2.596 132 S HA 0.312 4.782 4.470 0.000 0.000 0.260 132 S C 0.120 174.742 174.600 0.036 0.000 1.336 132 S CA -0.486 57.740 58.200 0.043 0.000 0.993 132 S CB 0.410 63.651 63.200 0.069 0.000 0.923 132 S HN 0.167 nan 8.310 nan 0.000 0.567 133 I N 1.148 121.764 120.570 0.076 0.000 2.389 133 I HA 0.561 4.731 4.170 0.000 0.000 0.288 133 I C 0.973 177.216 176.117 0.211 0.000 0.999 133 I CA -0.110 61.250 61.300 0.099 0.000 1.129 133 I CB 1.209 39.245 38.000 0.060 0.000 1.288 133 I HN 1.093 nan 8.210 nan 0.000 0.444 134 G N 4.143 113.014 108.800 0.117 0.000 2.138 134 G HA2 -0.249 3.711 3.960 0.000 0.000 0.193 134 G HA3 -0.249 3.711 3.960 0.000 0.000 0.193 134 G C 0.310 175.142 174.900 -0.114 0.000 0.998 134 G CA -0.075 45.023 45.100 -0.003 0.000 0.668 134 G HN 1.148 nan 8.290 nan 0.000 0.516 135 S N -3.024 112.650 115.700 -0.044 0.000 3.336 135 S HA -0.123 4.347 4.470 0.000 0.000 0.362 135 S C 0.338 174.883 174.600 -0.092 0.000 0.941 135 S CA 0.685 58.854 58.200 -0.052 0.000 1.297 135 S CB -2.076 61.093 63.200 -0.051 0.000 0.915 135 S HN 1.755 nan 8.310 nan 0.000 0.527 136 V N 1.759 121.622 119.914 -0.085 0.000 2.465 136 V HA 0.345 4.465 4.120 0.000 0.000 0.279 136 V C 0.664 176.730 176.094 -0.048 0.000 1.045 136 V CA -0.773 61.444 62.300 -0.137 0.000 0.938 136 V CB 1.222 32.943 31.823 -0.170 0.000 0.986 136 V HN 0.569 nan 8.190 nan 0.000 0.467 137 D N 6.534 126.898 120.400 -0.059 0.000 2.351 137 D HA 0.222 4.862 4.640 0.000 0.000 0.251 137 D C -2.187 174.160 176.300 0.078 0.000 1.137 137 D CA -1.001 52.993 54.000 -0.010 0.000 0.879 137 D CB 1.421 42.202 40.800 -0.032 0.000 1.181 137 D HN 0.349 nan 8.370 nan 0.000 0.448 138 P HA -0.031 nan 4.420 nan 0.000 0.263 138 P C 1.314 178.571 177.300 -0.072 0.000 1.175 138 P CA 0.027 63.113 63.100 -0.023 0.000 0.761 138 P CB 0.999 32.582 31.700 -0.195 0.000 0.794 139 I N 2.625 123.110 120.570 -0.141 0.000 2.151 139 I HA -0.265 3.905 4.170 0.000 0.000 0.243 139 I C 2.405 178.404 176.117 -0.197 0.000 1.080 139 I CA 1.476 62.598 61.300 -0.297 0.000 1.339 139 I CB -0.595 37.083 38.000 -0.537 0.000 1.039 139 I HN 0.145 nan 8.210 nan 0.000 0.409 140 V N 0.401 120.213 119.914 -0.170 0.000 2.392 140 V HA -0.235 3.885 4.120 0.000 0.000 0.249 140 V C 2.440 178.433 176.094 -0.168 0.000 1.059 140 V CA 1.564 63.816 62.300 -0.080 0.000 1.051 140 V CB -0.430 31.518 31.823 0.208 0.000 0.658 140 V HN 0.261 nan 8.190 nan 0.000 0.455 141 V N -0.386 119.303 119.914 -0.375 0.000 2.358 141 V HA -0.255 3.865 4.120 0.000 0.000 0.246 141 V C 2.495 178.497 176.094 -0.153 0.000 1.047 141 V CA 2.182 64.275 62.300 -0.344 0.000 1.035 141 V CB -0.509 31.029 31.823 -0.476 0.000 0.658 141 V HN 0.535 nan 8.190 nan 0.000 0.452 142 E N 0.223 120.358 120.200 -0.108 0.000 2.031 142 E HA -0.184 4.166 4.350 0.000 0.000 0.193 142 E C 2.099 178.678 176.600 -0.036 0.000 0.994 142 E CA 1.347 57.726 56.400 -0.036 0.000 0.800 142 E CB -0.362 29.358 29.700 0.032 0.000 0.752 142 E HN 0.504 nan 8.360 nan 0.000 0.447 143 L N 0.253 121.444 121.223 -0.053 0.000 2.187 143 L HA -0.223 4.117 4.340 0.000 0.000 0.213 143 L C 2.299 179.157 176.870 -0.020 0.000 1.100 143 L CA 1.192 56.010 54.840 -0.037 0.000 0.765 143 L CB -0.345 41.686 42.059 -0.046 0.000 0.904 143 L HN 0.085 nan 8.230 nan 0.000 0.437 144 K N 0.464 120.849 120.400 -0.026 0.000 2.021 144 K HA -0.083 4.237 4.320 0.000 0.000 0.205 144 K C 1.795 178.391 176.600 -0.006 0.000 1.047 144 K CA 1.282 57.565 56.287 -0.008 0.000 0.943 144 K CB -0.190 32.306 32.500 -0.006 0.000 0.725 144 K HN 0.120 nan 8.250 nan 0.000 0.439 145 N N 1.007 119.697 118.700 -0.016 0.000 2.348 145 N HA -0.149 4.591 4.740 0.000 0.000 0.185 145 N C 1.027 176.535 175.510 -0.002 0.000 1.019 145 N CA 1.015 54.060 53.050 -0.008 0.000 0.880 145 N CB -0.010 38.468 38.487 -0.014 0.000 0.965 145 N HN 0.451 nan 8.380 nan 0.000 0.437 146 Q N 0.426 120.224 119.800 -0.003 0.000 2.365 146 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 146 Q C -0.333 175.669 176.000 0.003 0.000 0.929 146 Q CA -0.246 55.558 55.803 0.001 0.000 0.948 146 Q CB 0.172 28.911 28.738 0.002 0.000 1.043 146 Q HN 0.261 nan 8.270 nan 0.000 0.505 147 N N 0.313 119.016 118.700 0.004 0.000 2.708 147 N HA -0.230 4.510 4.740 0.000 0.000 0.251 147 N C 0.112 175.626 175.510 0.007 0.000 1.123 147 N CA 1.177 54.231 53.050 0.007 0.000 0.739 147 N CB -0.784 37.708 38.487 0.008 0.000 1.113 147 N HN 0.405 nan 8.380 nan 0.000 0.561 148 K N -0.481 119.922 120.400 0.004 0.000 2.356 148 K HA 0.183 4.503 4.320 0.000 0.000 0.195 148 K C 0.561 177.165 176.600 0.006 0.000 1.037 148 K CA 0.364 56.653 56.287 0.003 0.000 1.014 148 K CB 0.562 33.061 32.500 -0.002 0.000 0.815 148 K HN 0.102 nan 8.250 nan 0.000 0.507 149 I N 0.390 120.965 120.570 0.009 0.000 2.740 149 I HA 0.045 4.215 4.170 0.000 0.000 0.303 149 I C 0.345 176.477 176.117 0.025 0.000 1.044 149 I CA -0.558 60.753 61.300 0.019 0.000 1.064 149 I CB 2.085 40.098 38.000 0.021 0.000 1.249 149 I HN -0.100 nan 8.210 nan 0.000 0.433 150 E N 2.562 122.781 120.200 0.032 0.000 2.028 150 E HA 0.014 4.364 4.350 0.000 0.000 0.191 150 E C -0.234 176.392 176.600 0.043 0.000 0.988 150 E CA 1.350 57.770 56.400 0.034 0.000 0.799 150 E CB -0.067 29.655 29.700 0.036 0.000 0.755 150 E HN 0.457 nan 8.360 nan 0.000 0.447 151 N N -0.701 118.033 118.700 0.057 0.000 2.265 151 N HA 0.441 5.181 4.740 0.000 0.000 0.300 151 N C -1.274 174.290 175.510 0.090 0.000 1.148 151 N CA -0.458 52.635 53.050 0.071 0.000 0.772 151 N CB 1.940 40.473 38.487 0.077 0.000 1.434 151 N HN 0.081 nan 8.380 nan 0.000 0.481 152 A N 1.591 124.475 122.820 0.107 0.000 3.037 152 A HA 0.424 4.744 4.320 0.000 0.000 0.272 152 A C -0.312 177.437 177.584 0.275 0.000 1.723 152 A CA 0.040 52.162 52.037 0.143 0.000 1.413 152 A CB -1.271 17.785 19.000 0.093 0.000 1.112 152 A HN 0.508 nan 8.150 nan 0.000 0.606 153 L N -1.550 119.811 121.223 0.230 0.000 2.622 153 L HA 0.980 5.320 4.340 0.000 0.000 0.258 153 L C -0.966 175.996 176.870 0.154 0.000 0.996 153 L CA -1.176 53.746 54.840 0.138 0.000 0.858 153 L CB 0.960 43.037 42.059 0.030 0.000 1.449 153 L HN 0.359 nan 8.230 nan 0.000 0.411 154 F N -2.196 117.741 119.950 -0.023 0.000 2.613 154 F HA 0.943 5.470 4.527 0.000 0.000 0.314 154 F C -0.356 175.373 175.800 -0.119 0.000 1.075 154 F CA -0.775 57.162 58.000 -0.104 0.000 0.945 154 F CB 1.844 40.715 39.000 -0.216 0.000 1.310 154 F HN 0.647 nan 8.300 nan 0.000 0.467 155 T N 1.731 116.318 114.554 0.055 0.000 2.887 155 T HA 0.639 4.989 4.350 0.000 0.000 0.288 155 T C -1.892 172.697 174.700 -0.185 0.000 1.021 155 T CA -0.380 61.681 62.100 -0.064 0.000 1.000 155 T CB 0.930 69.896 68.868 0.164 0.000 1.034 155 T HN 0.460 nan 8.240 nan 0.000 0.467 156 F N 3.228 123.137 119.950 -0.069 0.000 2.496 156 F HA 0.422 4.949 4.527 -0.000 0.000 0.341 156 F C -0.878 174.903 175.800 -0.032 0.000 1.134 156 F CA -1.188 56.786 58.000 -0.044 0.000 0.968 156 F CB 1.185 40.197 39.000 0.019 0.000 1.205 156 F HN 0.492 nan 8.300 nan 0.000 0.436 157 Y N 5.872 126.205 120.300 0.054 0.000 2.712 157 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 157 Y C -0.828 175.048 175.900 -0.040 0.000 0.995 157 Y CA -1.106 57.009 58.100 0.025 0.000 1.283 157 Y CB 0.358 38.573 38.460 -0.408 0.000 1.092 157 Y HN 0.381 nan 8.280 nan 0.000 0.519 158 L N 7.818 128.824 121.223 -0.362 0.000 2.461 158 L HA 0.266 4.606 4.340 0.000 0.000 0.272 158 L C -1.986 174.638 176.870 -0.409 0.000 1.197 158 L CA -1.710 52.833 54.840 -0.495 0.000 0.836 158 L CB 0.564 42.350 42.059 -0.456 0.000 1.105 158 L HN 0.453 nan 8.230 nan 0.000 0.477 159 P HA 0.189 nan 4.420 nan 0.000 0.282 159 P C -0.990 176.149 177.300 -0.268 0.000 1.249 159 P CA -0.367 62.615 63.100 -0.197 0.000 0.806 159 P CB 1.752 33.392 31.700 -0.100 0.000 0.984 160 V N 3.728 123.333 119.914 -0.514 0.000 2.357 160 V HA 0.076 4.196 4.120 0.000 0.000 0.284 160 V C 1.808 177.772 176.094 -0.216 0.000 1.018 160 V CA -0.249 61.830 62.300 -0.367 0.000 0.841 160 V CB 0.269 31.806 31.823 -0.477 0.000 0.991 160 V HN 0.738 nan 8.190 nan 0.000 0.437 161 H N 4.117 123.067 119.070 -0.199 0.000 1.885 161 H HA -0.275 4.281 4.556 -0.000 0.000 0.178 161 H C 1.332 176.579 175.328 -0.136 0.000 1.138 161 H CA 2.989 58.944 56.048 -0.154 0.000 1.658 161 H CB 0.149 29.818 29.762 -0.154 0.000 1.994 161 H HN 0.728 nan 8.280 nan 0.000 0.856 162 D N -0.819 119.400 120.400 -0.302 0.000 2.395 162 D HA 0.093 4.733 4.640 0.000 0.000 0.213 162 D C 1.591 177.787 176.300 -0.173 0.000 1.110 162 D CA 0.087 53.893 54.000 -0.323 0.000 0.835 162 D CB 0.365 40.953 40.800 -0.354 0.000 0.965 162 D HN 0.449 nan 8.370 nan 0.000 0.505 163 K N -0.300 119.997 120.400 -0.171 0.000 2.172 163 K HA 0.056 4.376 4.320 0.000 0.000 0.203 163 K C 0.448 177.044 176.600 -0.006 0.000 1.040 163 K CA 0.670 56.896 56.287 -0.102 0.000 0.974 163 K CB 0.411 32.838 32.500 -0.123 0.000 0.857 163 K HN 0.238 nan 8.250 nan 0.000 0.464 164 H N -3.332 115.749 119.070 0.018 0.000 2.948 164 H HA 0.299 4.855 4.556 0.000 0.000 0.315 164 H C -0.794 174.559 175.328 0.040 0.000 1.360 164 H CA -0.987 55.096 56.048 0.058 0.000 1.125 164 H CB 1.040 30.880 29.762 0.130 0.000 1.844 164 H HN -0.103 nan 8.280 nan 0.000 0.529 165 T N -1.073 113.668 114.554 0.312 0.000 2.810 165 T HA 0.646 4.996 4.350 0.000 0.000 0.277 165 T C 0.426 175.265 174.700 0.232 0.000 0.973 165 T CA 0.138 62.335 62.100 0.163 0.000 0.949 165 T CB 0.322 69.241 68.868 0.085 0.000 1.075 165 T HN 0.992 nan 8.240 nan 0.000 0.537 166 G N 0.118 108.894 108.800 -0.040 0.000 2.658 166 G HA2 0.712 4.672 3.960 0.000 0.000 0.292 166 G HA3 0.712 4.672 3.960 0.000 0.000 0.292 166 G C -1.950 172.760 174.900 -0.317 0.000 1.320 166 G CA -0.652 44.414 45.100 -0.056 0.000 0.933 166 G HN 0.555 nan 8.290 nan 0.000 0.476 167 F N -1.011 118.992 119.950 0.089 0.000 2.613 167 F HA 0.569 5.096 4.527 0.000 0.000 0.310 167 F C -0.641 175.127 175.800 -0.055 0.000 1.085 167 F CA -0.803 57.215 58.000 0.031 0.000 0.945 167 F CB 2.682 41.706 39.000 0.040 0.000 1.298 167 F HN 0.410 nan 8.300 nan 0.000 0.455 168 L N 2.351 123.675 121.223 0.168 0.000 2.318 168 L HA 0.646 4.986 4.340 0.000 0.000 0.277 168 L C -0.792 176.092 176.870 0.023 0.000 1.008 168 L CA 0.032 54.816 54.840 -0.093 0.000 0.846 168 L CB 1.105 43.065 42.059 -0.165 0.000 1.220 168 L HN 0.535 nan 8.230 nan 0.000 0.423 169 T N 6.586 121.163 114.554 0.039 0.000 2.749 169 T HA 0.565 4.915 4.350 0.000 0.000 0.287 169 T C 0.115 174.872 174.700 0.096 0.000 0.970 169 T CA -0.016 62.169 62.100 0.141 0.000 0.980 169 T CB 0.562 69.614 68.868 0.307 0.000 0.924 169 T HN 0.449 nan 8.240 nan 0.000 0.456 170 I N 2.833 123.447 120.570 0.074 0.000 2.339 170 I HA 0.539 4.709 4.170 0.000 0.000 0.290 170 I C 1.215 177.382 176.117 0.083 0.000 0.994 170 I CA 0.067 61.414 61.300 0.078 0.000 1.191 170 I CB 1.285 39.295 38.000 0.017 0.000 1.343 170 I HN 0.938 nan 8.210 nan 0.000 0.458 171 G N 4.352 113.212 108.800 0.101 0.000 2.612 171 G HA2 -0.046 3.914 3.960 0.000 0.000 0.200 171 G HA3 -0.046 3.914 3.960 0.000 0.000 0.200 171 G C 0.192 175.144 174.900 0.087 0.000 1.053 171 G CA -0.192 44.957 45.100 0.082 0.000 0.707 171 G HN 1.069 nan 8.290 nan 0.000 0.497 172 G N -0.696 108.168 108.800 0.107 0.000 2.559 172 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 172 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 172 G C -1.201 173.800 174.900 0.168 0.000 1.424 172 G CA -0.476 44.692 45.100 0.114 0.000 0.786 172 G HN 0.733 nan 8.290 nan 0.000 0.485 173 I N 0.667 121.346 120.570 0.182 0.000 2.365 173 I HA 0.330 4.500 4.170 0.000 0.000 0.291 173 I C -0.276 175.958 176.117 0.194 0.000 1.004 173 I CA -0.418 61.050 61.300 0.280 0.000 1.311 173 I CB 1.515 39.695 38.000 0.300 0.000 1.401 173 I HN 0.384 nan 8.210 nan 0.000 0.491 174 E N 5.361 125.666 120.200 0.174 0.000 2.182 174 E HA 0.156 4.506 4.350 0.000 0.000 0.258 174 E C 0.092 176.514 176.600 -0.296 0.000 0.879 174 E CA -0.414 55.902 56.400 -0.141 0.000 0.754 174 E CB 2.133 31.598 29.700 -0.392 0.000 1.162 174 E HN 0.580 nan 8.360 nan 0.000 0.419 175 E N 3.081 123.087 120.200 -0.324 0.000 2.273 175 E HA -0.252 4.098 4.350 0.000 0.000 0.198 175 E C 1.745 177.880 176.600 -0.774 0.000 1.002 175 E CA 1.309 57.313 56.400 -0.659 0.000 0.828 175 E CB 0.112 29.520 29.700 -0.487 0.000 0.747 175 E HN 0.457 nan 8.360 nan 0.000 0.491 176 R N -0.619 119.457 120.500 -0.707 0.000 2.159 176 R HA -0.145 4.195 4.340 0.000 0.000 0.237 176 R C 1.476 177.331 176.300 -0.742 0.000 1.131 176 R CA 1.489 57.164 56.100 -0.707 0.000 0.982 176 R CB -0.511 29.334 30.300 -0.759 0.000 0.868 176 R HN 0.102 nan 8.270 nan 0.000 0.453 177 F N 0.254 119.788 119.950 -0.694 0.000 2.558 177 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 177 F C 0.540 175.967 175.800 -0.620 0.000 1.119 177 F CA -0.516 56.920 58.000 -0.940 0.000 1.451 177 F CB -0.327 38.010 39.000 -1.105 0.000 1.091 177 F HN 0.064 nan 8.300 nan 0.000 0.563 178 Y N -1.224 118.800 120.300 -0.460 0.000 2.677 178 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 178 Y C -0.786 175.035 175.900 -0.132 0.000 1.154 178 Y CA -2.458 55.509 58.100 -0.223 0.000 1.070 178 Y CB 0.711 39.066 38.460 -0.175 0.000 1.294 178 Y HN 0.001 nan 8.280 nan 0.000 0.475 179 E N 0.872 121.127 120.200 0.092 0.000 2.393 179 E HA 0.658 5.008 4.350 0.000 0.000 0.273 179 E C -0.126 176.578 176.600 0.173 0.000 0.918 179 E CA -0.938 55.468 56.400 0.011 0.000 0.773 179 E CB 2.260 31.957 29.700 -0.005 0.000 1.275 179 E HN 1.636 nan 8.360 nan 0.000 0.451 180 G N 1.396 110.264 108.800 0.113 0.000 2.725 180 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 180 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 180 G C -2.614 172.416 174.900 0.216 0.000 1.357 180 G CA -0.491 44.696 45.100 0.144 0.000 0.866 180 G HN 0.614 nan 8.290 nan 0.000 0.548 181 P HA 0.534 nan 4.420 nan 0.000 0.274 181 P C -0.447 176.937 177.300 0.139 0.000 1.246 181 P CA -0.588 62.610 63.100 0.163 0.000 0.795 181 P CB 0.807 32.573 31.700 0.110 0.000 1.006 182 L N 1.515 122.784 121.223 0.077 0.000 2.324 182 L HA 0.361 4.701 4.340 0.000 0.000 0.274 182 L C -0.503 176.283 176.870 -0.140 0.000 1.012 182 L CA 0.078 54.849 54.840 -0.116 0.000 0.859 182 L CB 0.293 42.226 42.059 -0.210 0.000 1.224 182 L HN 0.258 nan 8.230 nan 0.000 0.429 183 T N 3.819 118.300 114.554 -0.121 0.000 2.910 183 T HA 0.368 4.718 4.350 0.000 0.000 0.293 183 T C -0.818 173.727 174.700 -0.259 0.000 1.015 183 T CA 0.327 62.396 62.100 -0.050 0.000 1.094 183 T CB 0.415 69.345 68.868 0.104 0.000 0.968 183 T HN 0.294 nan 8.240 nan 0.000 0.521 184 Y N 1.221 121.524 120.300 0.005 0.000 2.393 184 Y HA 0.419 4.969 4.550 0.000 0.000 0.341 184 Y C 0.517 176.411 175.900 -0.010 0.000 0.988 184 Y CA -0.939 57.145 58.100 -0.027 0.000 1.078 184 Y CB 1.446 39.895 38.460 -0.018 0.000 1.203 184 Y HN 0.458 nan 8.280 nan 0.000 0.453 185 E N 2.452 122.709 120.200 0.094 0.000 2.210 185 E HA 0.277 4.627 4.350 0.000 0.000 0.266 185 E C -1.020 175.618 176.600 0.063 0.000 0.883 185 E CA -1.197 55.234 56.400 0.052 0.000 0.761 185 E CB 2.367 32.056 29.700 -0.020 0.000 1.156 185 E HN 0.399 nan 8.360 nan 0.000 0.412 186 K N 1.360 121.787 120.400 0.045 0.000 2.295 186 K HA 0.182 4.502 4.320 0.000 0.000 0.270 186 K C -0.251 176.349 176.600 -0.001 0.000 1.011 186 K CA -0.463 55.846 56.287 0.036 0.000 0.953 186 K CB 0.356 32.858 32.500 0.003 0.000 0.956 186 K HN 0.239 nan 8.250 nan 0.000 0.477 187 L N 3.290 124.514 121.223 0.002 0.000 2.397 187 L HA 0.137 4.477 4.340 0.000 0.000 0.271 187 L C 1.070 177.828 176.870 -0.186 0.000 1.148 187 L CA 0.780 55.572 54.840 -0.080 0.000 0.825 187 L CB 0.641 42.616 42.059 -0.139 0.000 1.117 187 L HN 0.794 nan 8.230 nan 0.000 0.456 188 N N 0.779 119.325 118.700 -0.258 0.000 2.135 188 N HA -0.026 4.714 4.740 0.000 0.000 0.186 188 N C -0.505 174.501 175.510 -0.839 0.000 1.027 188 N CA 0.919 53.677 53.050 -0.486 0.000 0.849 188 N CB 0.173 38.407 38.487 -0.422 0.000 1.002 188 N HN 0.504 nan 8.380 nan 0.000 0.425 189 H N -1.373 117.581 119.070 -0.193 0.000 3.037 189 H HA 0.141 4.697 4.556 -0.000 0.000 0.355 189 H C -1.311 173.713 175.328 -0.507 0.000 1.263 189 H CA -0.676 55.220 56.048 -0.253 0.000 1.129 189 H CB 1.107 30.769 29.762 -0.167 0.000 1.861 189 H HN 0.016 nan 8.280 nan 0.000 0.546 190 D N 2.041 122.138 120.400 -0.505 0.000 2.994 190 D HA 0.089 4.729 4.640 0.000 0.000 0.240 190 D C 0.756 176.620 176.300 -0.725 0.000 1.195 190 D CA 0.209 53.489 54.000 -1.200 0.000 0.957 190 D CB 0.651 40.809 40.800 -1.069 0.000 1.105 190 D HN 0.218 nan 8.370 nan 0.000 0.477 191 L N -0.349 120.560 121.223 -0.522 0.000 3.405 191 L HA 0.294 4.634 4.340 0.000 0.000 0.176 191 L C -0.212 176.489 176.870 -0.282 0.000 1.340 191 L CA 0.420 55.089 54.840 -0.284 0.000 0.975 191 L CB -0.175 41.773 42.059 -0.185 0.000 1.509 191 L HN -0.042 nan 8.230 nan 0.000 0.646 192 Y N -1.942 118.311 120.300 -0.079 0.000 2.408 192 Y HA 0.210 4.760 4.550 -0.000 0.000 0.324 192 Y C -0.798 175.054 175.900 -0.081 0.000 1.302 192 Y CA -0.278 57.832 58.100 0.016 0.000 1.384 192 Y CB 0.278 38.767 38.460 0.049 0.000 1.367 192 Y HN 0.112 nan 8.280 nan 0.000 0.525 193 W N 2.931 124.459 121.300 0.379 0.000 2.247 193 W HA 0.288 4.948 4.660 0.000 0.000 0.394 193 W C -0.554 176.049 176.519 0.141 0.000 0.939 193 W CA -0.372 57.154 57.345 0.302 0.000 1.548 193 W CB -0.135 29.597 29.460 0.453 0.000 1.610 193 W HN 0.245 nan 8.180 nan 0.000 0.336 194 Q N 3.871 123.758 119.800 0.145 0.000 2.331 194 Q HA 0.691 5.031 4.340 0.000 0.000 0.267 194 Q C -0.363 175.612 176.000 -0.042 0.000 1.006 194 Q CA -0.845 54.978 55.803 0.034 0.000 0.818 194 Q CB 1.977 30.736 28.738 0.035 0.000 1.276 194 Q HN 0.559 nan 8.270 nan 0.000 0.450 195 I N -1.366 119.155 120.570 -0.082 0.000 2.957 195 I HA 0.646 4.816 4.170 0.000 0.000 0.310 195 I C -0.801 175.246 176.117 -0.118 0.000 1.063 195 I CA -1.057 60.182 61.300 -0.101 0.000 1.033 195 I CB 2.594 40.530 38.000 -0.107 0.000 1.230 195 I HN 0.404 nan 8.210 nan 0.000 0.447 196 T N 4.802 119.298 114.554 -0.096 0.000 2.758 196 T HA 0.722 5.072 4.350 0.000 0.000 0.285 196 T C -0.292 174.369 174.700 -0.064 0.000 0.981 196 T CA -0.342 61.710 62.100 -0.080 0.000 0.965 196 T CB 0.918 69.747 68.868 -0.065 0.000 0.927 196 T HN 0.378 nan 8.240 nan 0.000 0.448 197 L N 1.879 123.061 121.223 -0.068 0.000 2.409 197 L HA 0.559 4.899 4.340 0.000 0.000 0.255 197 L C -0.894 175.946 176.870 -0.050 0.000 1.027 197 L CA -1.317 53.502 54.840 -0.035 0.000 0.834 197 L CB 2.103 44.165 42.059 0.005 0.000 1.426 197 L HN 0.380 nan 8.230 nan 0.000 0.411 198 D N 1.599 121.947 120.400 -0.086 0.000 2.316 198 D HA 0.464 5.104 4.640 0.000 0.000 0.245 198 D C -0.285 175.844 176.300 -0.285 0.000 1.171 198 D CA 0.183 54.063 54.000 -0.199 0.000 0.856 198 D CB 1.702 42.298 40.800 -0.339 0.000 1.090 198 D HN 0.556 nan 8.370 nan 0.000 0.476 199 A N 4.129 126.818 122.820 -0.219 0.000 2.260 199 A HA 0.401 4.721 4.320 0.000 0.000 0.312 199 A C -0.583 177.056 177.584 0.091 0.000 1.321 199 A CA -0.395 51.419 52.037 -0.372 0.000 0.928 199 A CB 0.119 18.588 19.000 -0.885 0.000 1.158 199 A HN 0.697 nan 8.150 nan 0.000 0.542 200 H N 1.490 120.468 119.070 -0.153 0.000 2.600 200 H HA 0.433 4.989 4.556 -0.000 0.000 0.357 200 H C 0.161 175.487 175.328 -0.003 0.000 1.106 200 H CA -1.043 55.009 56.048 0.007 0.000 1.193 200 H CB 2.334 32.078 29.762 -0.031 0.000 1.594 200 H HN 0.339 nan 8.280 nan 0.000 0.526 201 V N 1.704 121.706 119.914 0.148 0.000 2.854 201 V HA 0.231 4.351 4.120 0.000 0.000 0.236 201 V C 1.175 177.242 176.094 -0.045 0.000 1.157 201 V CA 1.366 63.659 62.300 -0.011 0.000 1.187 201 V CB 0.786 32.572 31.823 -0.061 0.000 0.949 201 V HN 0.949 nan 8.190 nan 0.000 0.488 202 G N -1.086 107.669 108.800 -0.076 0.000 3.517 202 G HA2 0.038 3.998 3.960 0.000 0.000 0.173 202 G HA3 0.038 3.998 3.960 0.000 0.000 0.173 202 G C 0.672 175.498 174.900 -0.123 0.000 1.340 202 G CA 0.581 45.632 45.100 -0.082 0.000 1.228 202 G HN 0.169 nan 8.290 nan 0.000 0.745 203 N N -0.078 118.540 118.700 -0.136 0.000 2.409 203 N HA 0.066 4.806 4.740 0.000 0.000 0.179 203 N C 0.262 175.654 175.510 -0.196 0.000 1.032 203 N CA -0.036 52.924 53.050 -0.150 0.000 0.898 203 N CB 0.005 38.420 38.487 -0.119 0.000 0.971 203 N HN 0.314 nan 8.380 nan 0.000 0.441 204 I N 3.158 123.590 120.570 -0.231 0.000 2.421 204 I HA 0.073 4.243 4.170 0.000 0.000 0.291 204 I C -0.100 175.885 176.117 -0.219 0.000 1.089 204 I CA 0.193 61.299 61.300 -0.324 0.000 1.354 204 I CB 0.635 38.277 38.000 -0.596 0.000 1.413 204 I HN 0.059 nan 8.210 nan 0.000 0.513 205 M N 7.683 127.204 119.600 -0.132 0.000 2.535 205 M HA 0.523 5.003 4.480 0.000 0.000 0.314 205 M C -1.041 175.417 176.300 0.263 0.000 1.153 205 M CA -0.902 54.411 55.300 0.023 0.000 0.924 205 M CB 2.678 35.080 32.600 -0.330 0.000 1.710 205 M HN 0.365 nan 8.290 nan 0.000 0.451 206 L N 2.286 123.773 121.223 0.440 0.000 2.534 206 L HA 0.415 4.755 4.340 0.000 0.000 0.259 206 L C -0.554 176.460 176.870 0.241 0.000 1.108 206 L CA 0.118 55.176 54.840 0.364 0.000 0.905 206 L CB 0.958 43.339 42.059 0.537 0.000 1.138 206 L HN 0.723 nan 8.230 nan 0.000 0.475 207 E N 2.872 123.193 120.200 0.202 0.000 2.418 207 E HA 0.082 4.432 4.350 0.000 0.000 0.261 207 E C -0.128 176.516 176.600 0.074 0.000 1.070 207 E CA 0.060 56.535 56.400 0.125 0.000 0.931 207 E CB 0.340 30.111 29.700 0.119 0.000 0.954 207 E HN 0.309 nan 8.360 nan 0.000 0.439 208 K N -0.261 120.156 120.400 0.028 0.000 3.540 208 K HA -0.243 4.077 4.320 0.000 0.000 0.274 208 K C -0.736 175.878 176.600 0.023 0.000 0.890 208 K CA 0.169 56.464 56.287 0.013 0.000 0.701 208 K CB -1.391 31.121 32.500 0.019 0.000 1.523 208 K HN 0.486 nan 8.250 nan 0.000 0.450 209 A N 1.463 124.288 122.820 0.007 0.000 2.316 209 A HA 0.330 4.650 4.320 0.000 0.000 0.284 209 A C 0.173 177.753 177.584 -0.007 0.000 1.115 209 A CA -0.526 51.530 52.037 0.032 0.000 0.812 209 A CB 0.631 19.630 19.000 -0.002 0.000 1.064 209 A HN 0.465 nan 8.150 nan 0.000 0.489 210 N N 0.375 119.089 118.700 0.023 0.000 2.442 210 N HA 0.325 5.065 4.740 0.000 0.000 0.265 210 N C -1.233 174.234 175.510 -0.071 0.000 1.138 210 N CA 0.055 53.086 53.050 -0.032 0.000 0.956 210 N CB 0.256 38.729 38.487 -0.024 0.000 1.067 210 N HN 0.497 nan 8.380 nan 0.000 0.474 211 C N 5.111 124.325 119.300 -0.143 0.000 2.322 211 C HA 0.493 4.953 4.460 0.000 0.000 0.324 211 C C 0.105 174.959 174.990 -0.226 0.000 1.249 211 C CA -1.006 57.872 59.018 -0.233 0.000 1.453 211 C CB -0.684 26.821 27.740 -0.392 0.000 2.145 211 C HN 0.641 nan 8.230 nan 0.000 0.466 212 I N 3.248 123.680 120.570 -0.230 0.000 2.336 212 I HA 0.318 4.488 4.170 0.000 0.000 0.292 212 I C -0.195 175.848 176.117 -0.124 0.000 0.991 212 I CA -0.343 60.872 61.300 -0.141 0.000 1.227 212 I CB 1.291 39.159 38.000 -0.221 0.000 1.366 212 I HN 0.299 nan 8.210 nan 0.000 0.466 213 V N 4.923 124.847 119.914 0.017 0.000 2.339 213 V HA 0.163 4.283 4.120 0.000 0.000 0.261 213 V C -0.274 175.933 176.094 0.187 0.000 1.058 213 V CA -0.167 62.161 62.300 0.047 0.000 0.897 213 V CB 0.711 32.607 31.823 0.121 0.000 1.052 213 V HN 0.625 nan 8.190 nan 0.000 0.480 214 D N 3.349 123.799 120.400 0.084 0.000 2.461 214 D HA 0.217 4.857 4.640 0.000 0.000 0.240 214 D C 1.204 177.529 176.300 0.041 0.000 1.094 214 D CA -0.177 53.879 54.000 0.093 0.000 0.868 214 D CB 1.888 42.724 40.800 0.060 0.000 1.062 214 D HN 0.487 nan 8.370 nan 0.000 0.530 215 S N 1.480 117.176 115.700 -0.007 0.000 2.555 215 S HA 0.011 4.481 4.470 0.000 0.000 0.230 215 S C 1.691 176.217 174.600 -0.124 0.000 0.978 215 S CA 0.484 58.635 58.200 -0.083 0.000 0.934 215 S CB 0.127 63.113 63.200 -0.356 0.000 0.766 215 S HN 0.400 nan 8.310 nan 0.000 0.533 216 G N 0.245 108.992 108.800 -0.088 0.000 3.042 216 G HA2 0.271 4.231 3.960 0.000 0.000 0.212 216 G HA3 0.271 4.231 3.960 0.000 0.000 0.212 216 G C 0.088 174.950 174.900 -0.064 0.000 1.166 216 G CA -0.138 44.886 45.100 -0.126 0.000 0.767 216 G HN 0.462 nan 8.290 nan 0.000 0.546 217 T N 0.526 115.070 114.554 -0.017 0.000 2.771 217 T HA 0.341 4.691 4.350 0.000 0.000 0.281 217 T C 1.485 176.197 174.700 0.022 0.000 0.982 217 T CA 0.045 62.156 62.100 0.018 0.000 0.978 217 T CB 1.666 70.555 68.868 0.034 0.000 0.930 217 T HN 0.175 nan 8.240 nan 0.000 0.447 218 S N 1.700 117.419 115.700 0.032 0.000 2.527 218 S HA 0.377 4.847 4.470 0.000 0.000 0.222 218 S C 0.893 175.536 174.600 0.071 0.000 0.985 218 S CA -0.062 58.164 58.200 0.043 0.000 0.921 218 S CB 0.111 63.336 63.200 0.041 0.000 0.772 218 S HN 0.785 nan 8.310 nan 0.000 0.529 219 A N 0.905 123.769 122.820 0.073 0.000 2.548 219 A HA 0.783 5.103 4.320 0.000 0.000 0.262 219 A C -0.896 176.724 177.584 0.061 0.000 1.271 219 A CA -0.824 51.267 52.037 0.090 0.000 0.839 219 A CB 0.616 19.675 19.000 0.098 0.000 1.381 219 A HN 0.257 nan 8.150 nan 0.000 0.468 220 I N 1.661 122.255 120.570 0.040 0.000 2.359 220 I HA 0.303 4.473 4.170 0.000 0.000 0.284 220 I C -0.046 176.044 176.117 -0.044 0.000 1.018 220 I CA 0.141 61.407 61.300 -0.057 0.000 1.173 220 I CB 0.322 38.201 38.000 -0.202 0.000 1.326 220 I HN 0.470 nan 8.210 nan 0.000 0.462 221 T N 5.869 120.391 114.554 -0.054 0.000 2.817 221 T HA 0.478 4.828 4.350 0.000 0.000 0.293 221 T C -0.177 174.389 174.700 -0.223 0.000 0.964 221 T CA -0.092 61.980 62.100 -0.047 0.000 1.085 221 T CB 1.566 70.448 68.868 0.022 0.000 0.921 221 T HN 0.401 nan 8.240 nan 0.000 0.502 222 V N 6.099 125.846 119.914 -0.277 0.000 3.049 222 V HA 0.635 4.755 4.120 0.000 0.000 0.309 222 V C -2.499 173.383 176.094 -0.353 0.000 1.148 222 V CA -2.634 59.243 62.300 -0.703 0.000 0.990 222 V CB 2.774 34.267 31.823 -0.549 0.000 1.039 222 V HN 0.638 nan 8.190 nan 0.000 0.430 223 P HA 0.129 nan 4.420 nan 0.000 0.269 223 P C 0.731 178.055 177.300 0.040 0.000 1.209 223 P CA 0.307 63.373 63.100 -0.057 0.000 0.776 223 P CB 0.760 32.472 31.700 0.020 0.000 0.876 224 T N 1.251 115.834 114.554 0.049 0.000 2.685 224 T HA -0.241 4.109 4.350 0.000 0.000 0.268 224 T C 1.411 176.159 174.700 0.079 0.000 1.034 224 T CA 2.390 64.525 62.100 0.059 0.000 1.149 224 T CB -0.834 68.055 68.868 0.034 0.000 0.860 224 T HN 0.623 nan 8.240 nan 0.000 0.449 225 D N -0.072 120.383 120.400 0.092 0.000 2.097 225 D HA -0.123 4.517 4.640 0.000 0.000 0.195 225 D C 1.827 178.192 176.300 0.108 0.000 0.989 225 D CA 0.917 54.969 54.000 0.086 0.000 0.827 225 D CB -0.350 40.507 40.800 0.094 0.000 0.966 225 D HN 0.349 nan 8.370 nan 0.000 0.456 226 F N 0.197 120.159 119.950 0.019 0.000 2.102 226 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 226 F C 2.032 177.839 175.800 0.012 0.000 1.105 226 F CA 1.057 59.080 58.000 0.039 0.000 1.239 226 F CB -0.553 38.482 39.000 0.059 0.000 0.991 226 F HN 0.096 nan 8.300 nan 0.000 0.474 227 L N 0.949 122.337 121.223 0.276 0.000 2.012 227 L HA -0.263 4.077 4.340 0.000 0.000 0.210 227 L C 2.136 179.021 176.870 0.024 0.000 1.073 227 L CA 1.949 56.881 54.840 0.153 0.000 0.748 227 L CB -1.241 40.888 42.059 0.116 0.000 0.891 227 L HN 0.105 nan 8.230 nan 0.000 0.431 228 N N -0.086 118.624 118.700 0.017 0.000 2.149 228 N HA -0.209 4.531 4.740 0.000 0.000 0.188 228 N C 1.791 177.264 175.510 -0.063 0.000 1.019 228 N CA 1.500 54.537 53.050 -0.023 0.000 0.857 228 N CB -0.161 38.324 38.487 -0.004 0.000 0.997 228 N HN 0.490 nan 8.380 nan 0.000 0.426 229 K N 0.879 121.226 120.400 -0.089 0.000 2.057 229 K HA -0.038 4.282 4.320 0.000 0.000 0.206 229 K C 2.225 178.727 176.600 -0.162 0.000 1.050 229 K CA 1.224 57.425 56.287 -0.144 0.000 0.935 229 K CB -0.117 32.248 32.500 -0.225 0.000 0.715 229 K HN 0.318 nan 8.250 nan 0.000 0.439 230 M N -0.150 119.347 119.600 -0.172 0.000 2.349 230 M HA -0.019 4.461 4.480 0.000 0.000 0.266 230 M C 1.794 178.023 176.300 -0.120 0.000 1.076 230 M CA 1.421 56.631 55.300 -0.150 0.000 1.126 230 M CB -0.472 32.051 32.600 -0.128 0.000 1.392 230 M HN -0.011 nan 8.290 nan 0.000 0.440 231 L N 0.712 121.860 121.223 -0.125 0.000 2.131 231 L HA -0.174 4.166 4.340 0.000 0.000 0.210 231 L C 2.931 179.737 176.870 -0.106 0.000 1.092 231 L CA 1.245 55.992 54.840 -0.154 0.000 0.759 231 L CB -0.635 41.304 42.059 -0.200 0.000 0.903 231 L HN 0.490 nan 8.230 nan 0.000 0.435 232 Q N 0.374 120.121 119.800 -0.089 0.000 2.045 232 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 232 Q C 0.782 176.746 176.000 -0.061 0.000 0.991 232 Q CA 1.368 57.130 55.803 -0.068 0.000 0.851 232 Q CB -0.208 28.489 28.738 -0.069 0.000 0.911 232 Q HN 0.630 nan 8.270 nan 0.000 0.418 233 N N 0.622 119.280 118.700 -0.070 0.000 2.623 233 N HA 0.123 4.863 4.740 0.000 0.000 0.263 233 N C -0.494 174.986 175.510 -0.050 0.000 1.218 233 N CA 0.191 53.206 53.050 -0.058 0.000 0.949 233 N CB 0.272 38.721 38.487 -0.065 0.000 1.270 233 N HN 0.052 nan 8.380 nan 0.000 0.507 234 L N -0.111 121.083 121.223 -0.050 0.000 2.465 234 L HA 0.437 4.777 4.340 0.000 0.000 0.257 234 L C -1.605 175.247 176.870 -0.029 0.000 0.988 234 L CA -0.505 54.310 54.840 -0.041 0.000 0.827 234 L CB 2.647 44.669 42.059 -0.062 0.000 1.397 234 L HN -0.096 nan 8.230 nan 0.000 0.410 235 D N 2.894 123.288 120.400 -0.010 0.000 2.454 235 D HA 0.594 5.234 4.640 0.000 0.000 0.247 235 D C -1.085 175.230 176.300 0.025 0.000 1.129 235 D CA 0.253 54.257 54.000 0.006 0.000 0.877 235 D CB 1.740 42.546 40.800 0.009 0.000 1.082 235 D HN 0.432 nan 8.370 nan 0.000 0.537 236 V N -0.573 119.367 119.914 0.042 0.000 3.114 236 V HA 0.605 4.725 4.120 0.000 0.000 0.308 236 V C -0.589 175.592 176.094 0.145 0.000 1.168 236 V CA -1.064 61.290 62.300 0.090 0.000 1.015 236 V CB 1.851 33.734 31.823 0.099 0.000 1.050 236 V HN 0.103 nan 8.190 nan 0.000 0.433 237 I N 2.419 123.083 120.570 0.156 0.000 2.342 237 I HA 0.460 4.630 4.170 0.000 0.000 0.291 237 I C 0.322 176.552 176.117 0.189 0.000 1.010 237 I CA 0.016 61.402 61.300 0.143 0.000 1.308 237 I CB 1.072 39.127 38.000 0.091 0.000 1.400 237 I HN 0.744 nan 8.210 nan 0.000 0.488 238 K N 5.764 126.249 120.400 0.143 0.000 2.227 238 K HA 0.452 4.772 4.320 0.000 0.000 0.280 238 K C -0.888 175.661 176.600 -0.085 0.000 1.041 238 K CA -0.624 55.640 56.287 -0.039 0.000 0.905 238 K CB 0.925 33.409 32.500 -0.027 0.000 1.068 238 K HN 0.406 nan 8.250 nan 0.000 0.470 239 V N 7.112 126.946 119.914 -0.133 0.000 2.485 239 V HA 0.065 4.185 4.120 0.000 0.000 0.287 239 V C -2.056 174.001 176.094 -0.062 0.000 1.022 239 V CA -1.426 60.853 62.300 -0.035 0.000 1.067 239 V CB 0.447 32.300 31.823 0.051 0.000 0.967 239 V HN 0.830 nan 8.190 nan 0.000 0.479 240 P HA -0.005 nan 4.420 nan 0.000 0.260 240 P C 0.247 177.627 177.300 0.134 0.000 1.172 240 P CA 0.423 63.559 63.100 0.060 0.000 0.760 240 P CB -0.156 31.625 31.700 0.136 0.000 0.773 241 F N 0.115 120.015 119.950 -0.084 0.000 3.093 241 F HA -0.243 4.284 4.527 0.000 0.000 0.283 241 F C 0.215 175.918 175.800 -0.161 0.000 0.848 241 F CA 0.787 58.728 58.000 -0.099 0.000 1.059 241 F CB -1.614 37.348 39.000 -0.064 0.000 1.191 241 F HN 0.262 nan 8.300 nan 0.000 0.514 242 L N 0.983 122.105 121.223 -0.168 0.000 2.388 242 L HA 0.449 4.789 4.340 0.000 0.000 0.264 242 L C -1.955 174.556 176.870 -0.598 0.000 0.998 242 L CA -1.767 52.832 54.840 -0.402 0.000 0.817 242 L CB 2.346 44.188 42.059 -0.362 0.000 1.338 242 L HN -0.389 nan 8.230 nan 0.000 0.414 243 P HA 0.171 nan 4.420 nan 0.000 0.226 243 P C -1.094 175.899 177.300 -0.511 0.000 1.758 243 P CA 0.124 62.894 63.100 -0.550 0.000 0.896 243 P CB -0.389 31.113 31.700 -0.329 0.000 1.784 244 F N 0.169 119.873 119.950 -0.411 0.000 2.577 244 F HA 0.527 5.054 4.527 -0.000 0.000 0.318 244 F C 0.126 175.543 175.800 -0.638 0.000 1.065 244 F CA -1.578 56.239 58.000 -0.305 0.000 0.929 244 F CB 1.132 40.070 39.000 -0.102 0.000 1.237 244 F HN -0.116 nan 8.300 nan 0.000 0.468 245 Y N -0.090 120.366 120.300 0.260 0.000 2.492 245 Y HA 0.674 5.224 4.550 0.000 0.000 0.346 245 Y C -0.568 175.402 175.900 0.116 0.000 0.997 245 Y CA -1.297 56.894 58.100 0.151 0.000 1.025 245 Y CB 1.781 40.311 38.460 0.118 0.000 1.263 245 Y HN 0.284 nan 8.280 nan 0.000 0.454 246 V N 2.268 122.312 119.914 0.217 0.000 2.612 246 V HA 0.793 4.913 4.120 0.000 0.000 0.301 246 V C -0.286 175.881 176.094 0.121 0.000 1.046 246 V CA -0.317 62.063 62.300 0.133 0.000 0.946 246 V CB 1.845 33.721 31.823 0.088 0.000 1.003 246 V HN 0.955 nan 8.190 nan 0.000 0.459 247 T N 3.482 118.082 114.554 0.076 0.000 2.802 247 T HA 0.457 4.807 4.350 0.000 0.000 0.311 247 T C -1.270 173.439 174.700 0.014 0.000 1.405 247 T CA -0.672 61.460 62.100 0.054 0.000 1.016 247 T CB 1.547 70.454 68.868 0.064 0.000 1.352 247 T HN 0.227 nan 8.240 nan 0.000 0.498 248 L N 1.652 122.881 121.223 0.010 0.000 2.331 248 L HA 0.278 4.618 4.340 0.000 0.000 0.278 248 L C 1.573 178.426 176.870 -0.028 0.000 1.106 248 L CA -0.116 54.720 54.840 -0.007 0.000 0.824 248 L CB 0.218 42.280 42.059 0.004 0.000 1.142 248 L HN 0.995 nan 8.230 nan 0.000 0.443 249 c N 0.993 119.553 118.600 -0.067 0.000 2.432 249 c HA -0.063 4.507 4.570 0.000 0.000 0.282 249 c C 1.956 176.018 174.090 -0.047 0.000 1.388 249 c CA 0.456 56.722 56.329 -0.105 0.000 1.777 249 c CB -1.187 41.202 42.510 -0.202 0.000 1.882 249 c HN 0.964 nan 8.230 nan 0.000 0.520 250 N N 1.357 120.046 118.700 -0.019 0.000 2.449 250 N HA -0.076 4.664 4.740 0.000 0.000 0.191 250 N C 0.007 175.516 175.510 -0.002 0.000 1.161 250 N CA 0.242 53.288 53.050 -0.007 0.000 0.863 250 N CB -0.849 37.639 38.487 0.002 0.000 0.980 250 N HN 0.456 nan 8.380 nan 0.000 0.458 251 N N 1.485 120.185 118.700 -0.000 0.000 2.374 251 N HA -0.026 4.714 4.740 0.000 0.000 0.269 251 N C 0.201 175.718 175.510 0.012 0.000 1.310 251 N CA 0.228 53.283 53.050 0.009 0.000 0.877 251 N CB 0.714 39.212 38.487 0.018 0.000 1.096 251 N HN 0.116 nan 8.380 nan 0.000 0.484 252 S N 3.717 119.424 115.700 0.011 0.000 2.423 252 S HA -0.027 4.443 4.470 0.000 0.000 0.231 252 S C 1.349 175.959 174.600 0.016 0.000 1.014 252 S CA 0.747 58.954 58.200 0.012 0.000 0.965 252 S CB 0.197 63.402 63.200 0.009 0.000 0.785 252 S HN 0.563 nan 8.310 nan 0.000 0.495 253 K N 1.275 121.684 120.400 0.014 0.000 2.459 253 K HA 0.226 4.546 4.320 0.000 0.000 0.193 253 K C 0.324 176.937 176.600 0.021 0.000 1.030 253 K CA -0.021 56.272 56.287 0.011 0.000 1.026 253 K CB -0.529 31.972 32.500 0.002 0.000 0.809 253 K HN 0.401 nan 8.250 nan 0.000 0.504 254 L N 4.403 125.652 121.223 0.043 0.000 2.559 254 L HA 0.014 4.354 4.340 0.000 0.000 0.274 254 L C -1.672 175.257 176.870 0.098 0.000 1.205 254 L CA -1.151 53.742 54.840 0.089 0.000 0.907 254 L CB -0.104 42.023 42.059 0.113 0.000 1.153 254 L HN -0.033 nan 8.230 nan 0.000 0.490 255 P HA 0.098 nan 4.420 nan 0.000 0.274 255 P C -0.693 176.669 177.300 0.104 0.000 1.231 255 P CA -0.345 62.764 63.100 0.015 0.000 0.790 255 P CB 0.974 32.591 31.700 -0.138 0.000 0.951 256 T N 2.614 117.204 114.554 0.060 0.000 2.770 256 T HA 0.399 4.749 4.350 0.000 0.000 0.283 256 T C -0.082 174.673 174.700 0.092 0.000 0.988 256 T CA -0.090 62.119 62.100 0.183 0.000 0.957 256 T CB -0.099 68.872 68.868 0.171 0.000 0.930 256 T HN 0.116 nan 8.240 nan 0.000 0.443 257 F N 2.313 122.404 119.950 0.235 0.000 2.471 257 F HA 0.308 4.835 4.527 -0.000 0.000 0.353 257 F C 1.242 177.030 175.800 -0.020 0.000 1.113 257 F CA -0.161 57.880 58.000 0.068 0.000 1.262 257 F CB 0.683 39.784 39.000 0.169 0.000 1.146 257 F HN 0.461 nan 8.300 nan 0.000 0.578 258 E N 2.836 122.975 120.200 -0.102 0.000 2.265 258 E HA 0.337 4.687 4.350 0.000 0.000 0.262 258 E C -1.557 174.792 176.600 -0.418 0.000 0.889 258 E CA -0.543 55.794 56.400 -0.105 0.000 0.789 258 E CB 1.328 31.027 29.700 -0.002 0.000 1.221 258 E HN 0.290 nan 8.360 nan 0.000 0.414 259 F N 1.539 121.546 119.950 0.095 0.000 2.467 259 F HA 0.450 4.977 4.527 -0.000 0.000 0.336 259 F C 0.523 176.288 175.800 -0.058 0.000 1.123 259 F CA -0.547 57.446 58.000 -0.012 0.000 0.964 259 F CB 2.021 41.045 39.000 0.040 0.000 1.136 259 F HN 0.199 nan 8.300 nan 0.000 0.447 260 T N -0.935 113.613 114.554 -0.011 0.000 2.896 260 T HA 0.872 5.222 4.350 0.000 0.000 0.297 260 T C -0.501 174.159 174.700 -0.067 0.000 1.108 260 T CA -0.708 61.330 62.100 -0.102 0.000 1.004 260 T CB 1.878 70.654 68.868 -0.152 0.000 1.159 260 T HN 0.663 nan 8.240 nan 0.000 0.499 261 S N 0.492 116.146 115.700 -0.076 0.000 2.840 261 S HA 0.498 4.968 4.470 0.000 0.000 0.307 261 S C 0.590 175.163 174.600 -0.046 0.000 1.180 261 S CA -0.995 57.184 58.200 -0.035 0.000 0.846 261 S CB 1.229 64.438 63.200 0.015 0.000 1.233 261 S HN 0.744 nan 8.310 nan 0.000 0.548 262 E N 0.777 120.963 120.200 -0.023 0.000 2.152 262 E HA -0.095 4.255 4.350 0.000 0.000 0.192 262 E C 1.239 177.827 176.600 -0.021 0.000 0.983 262 E CA 1.373 57.761 56.400 -0.020 0.000 0.818 262 E CB -0.447 29.249 29.700 -0.007 0.000 0.758 262 E HN 0.673 nan 8.360 nan 0.000 0.467 263 N N -0.097 118.597 118.700 -0.011 0.000 2.376 263 N HA 0.042 4.782 4.740 0.000 0.000 0.177 263 N C 0.554 176.039 175.510 -0.042 0.000 1.024 263 N CA 0.794 53.844 53.050 0.000 0.000 0.893 263 N CB 0.582 39.096 38.487 0.045 0.000 0.980 263 N HN 0.051 nan 8.380 nan 0.000 0.439 264 G N -0.471 108.252 108.800 -0.128 0.000 2.608 264 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 264 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 264 G C -1.993 172.555 174.900 -0.588 0.000 1.425 264 G CA -0.723 44.184 45.100 -0.321 0.000 0.787 264 G HN -0.027 nan 8.290 nan 0.000 0.484 265 K N -0.020 119.954 120.400 -0.710 0.000 2.397 265 K HA 0.651 4.971 4.320 0.000 0.000 0.253 265 K C -1.736 174.457 176.600 -0.679 0.000 0.932 265 K CA -0.760 55.178 56.287 -0.581 0.000 0.795 265 K CB 1.565 33.933 32.500 -0.219 0.000 1.159 265 K HN 0.474 nan 8.250 nan 0.000 0.424 266 Y N 0.928 121.283 120.300 0.092 0.000 2.409 266 Y HA 0.350 4.900 4.550 0.000 0.000 0.343 266 Y C 0.154 176.255 175.900 0.336 0.000 0.973 266 Y CA -0.864 57.310 58.100 0.123 0.000 1.064 266 Y CB 2.208 40.647 38.460 -0.036 0.000 1.207 266 Y HN 0.571 nan 8.280 nan 0.000 0.452 267 T N 0.431 115.326 114.554 0.568 0.000 2.893 267 T HA 0.736 5.086 4.350 0.000 0.000 0.291 267 T C -1.533 173.492 174.700 0.542 0.000 1.028 267 T CA -0.808 61.584 62.100 0.487 0.000 0.995 267 T CB 1.922 70.979 68.868 0.316 0.000 1.051 267 T HN 0.464 nan 8.240 nan 0.000 0.470 268 L N 2.023 123.595 121.223 0.582 0.000 2.427 268 L HA 0.583 4.923 4.340 0.000 0.000 0.264 268 L C -0.826 176.448 176.870 0.674 0.000 0.989 268 L CA -0.415 54.779 54.840 0.589 0.000 0.865 268 L CB 1.334 43.823 42.059 0.717 0.000 1.209 268 L HN 0.730 nan 8.230 nan 0.000 0.430 269 E N 5.604 126.130 120.200 0.544 0.000 2.349 269 E HA 0.342 4.692 4.350 0.000 0.000 0.262 269 E C -1.715 174.961 176.600 0.126 0.000 1.088 269 E CA -1.681 54.948 56.400 0.382 0.000 0.899 269 E CB 0.258 30.116 29.700 0.264 0.000 1.044 269 E HN 0.362 nan 8.360 nan 0.000 0.420 270 P HA -0.289 nan 4.420 nan 0.000 0.217 270 P C 0.699 177.644 177.300 -0.591 0.000 1.151 270 P CA 1.650 64.245 63.100 -0.842 0.000 0.849 270 P CB 0.135 31.667 31.700 -0.281 0.000 0.787 271 E N -1.247 118.777 120.200 -0.294 0.000 2.331 271 E HA -0.213 4.137 4.350 0.000 0.000 0.199 271 E C 1.368 177.762 176.600 -0.344 0.000 1.008 271 E CA 1.084 57.312 56.400 -0.287 0.000 0.843 271 E CB -0.851 28.646 29.700 -0.338 0.000 0.761 271 E HN 0.297 nan 8.360 nan 0.000 0.507 272 Y N -0.352 119.875 120.300 -0.121 0.000 2.396 272 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 272 Y C 1.935 177.868 175.900 0.054 0.000 1.128 272 Y CA 0.777 58.871 58.100 -0.011 0.000 1.194 272 Y CB -0.159 38.336 38.460 0.058 0.000 1.124 272 Y HN 0.225 nan 8.280 nan 0.000 0.543 273 Y N -1.311 119.171 120.300 0.304 0.000 2.448 273 Y HA 0.301 4.851 4.550 0.000 0.000 0.289 273 Y C 0.530 176.530 175.900 0.167 0.000 1.114 273 Y CA -0.860 57.382 58.100 0.236 0.000 1.235 273 Y CB -1.084 37.544 38.460 0.280 0.000 1.045 273 Y HN -0.213 nan 8.280 nan 0.000 0.554 274 L N 2.511 123.742 121.223 0.013 0.000 2.516 274 L HA -0.049 4.291 4.340 0.000 0.000 0.288 274 L C 0.439 177.347 176.870 0.063 0.000 1.246 274 L CA 0.645 55.517 54.840 0.054 0.000 0.844 274 L CB 0.302 42.267 42.059 -0.156 0.000 1.106 274 L HN 0.350 nan 8.230 nan 0.000 0.509 275 Q N 1.853 121.672 119.800 0.032 0.000 2.413 275 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 275 Q C -1.006 174.979 176.000 -0.025 0.000 1.037 275 Q CA -0.846 54.977 55.803 0.033 0.000 0.764 275 Q CB 0.652 29.406 28.738 0.026 0.000 1.217 275 Q HN 0.512 nan 8.270 nan 0.000 0.490 276 H N 3.007 122.059 119.070 -0.030 0.000 2.928 276 H HA 0.020 4.576 4.556 -0.000 0.000 0.338 276 H C 0.015 175.320 175.328 -0.038 0.000 1.047 276 H CA 0.595 56.623 56.048 -0.033 0.000 1.435 276 H CB 0.635 30.369 29.762 -0.046 0.000 1.428 276 H HN 0.519 nan 8.280 nan 0.000 0.590 277 I N 3.263 123.861 120.570 0.047 0.000 2.944 277 I HA 0.038 4.208 4.170 0.000 0.000 0.334 277 I C 1.197 177.334 176.117 0.034 0.000 1.420 277 I CA -0.085 61.230 61.300 0.024 0.000 0.856 277 I CB 0.473 38.476 38.000 0.005 0.000 2.091 277 I HN 0.646 nan 8.210 nan 0.000 0.571 278 E N 2.550 122.783 120.200 0.055 0.000 2.160 278 E HA -0.235 4.115 4.350 0.000 0.000 0.195 278 E C 1.441 178.056 176.600 0.025 0.000 0.991 278 E CA 1.813 58.241 56.400 0.047 0.000 0.810 278 E CB 0.195 29.922 29.700 0.046 0.000 0.742 278 E HN 0.551 nan 8.360 nan 0.000 0.466 279 D N -1.219 119.191 120.400 0.017 0.000 2.378 279 D HA -0.071 4.569 4.640 0.000 0.000 0.227 279 D C 1.377 177.686 176.300 0.015 0.000 1.012 279 D CA 0.310 54.317 54.000 0.013 0.000 0.905 279 D CB 0.096 40.901 40.800 0.008 0.000 0.895 279 D HN 0.196 nan 8.370 nan 0.000 0.532 280 V N -0.741 119.183 119.914 0.017 0.000 3.013 280 V HA 0.437 4.557 4.120 0.000 0.000 0.238 280 V C 1.174 177.279 176.094 0.019 0.000 1.161 280 V CA 0.842 63.153 62.300 0.018 0.000 1.170 280 V CB 0.759 32.593 31.823 0.019 0.000 0.917 280 V HN 0.442 nan 8.190 nan 0.000 0.478 281 G N -1.116 107.696 108.800 0.020 0.000 2.742 281 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 281 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 281 G C -2.619 172.295 174.900 0.024 0.000 1.436 281 G CA -0.638 44.474 45.100 0.020 0.000 0.928 281 G HN -0.049 nan 8.290 nan 0.000 0.520 282 P HA -0.115 nan 4.420 nan 0.000 0.212 282 P C 1.568 178.889 177.300 0.035 0.000 1.174 282 P CA 2.330 65.446 63.100 0.025 0.000 0.934 282 P CB 0.326 32.038 31.700 0.019 0.000 0.791 283 G N -1.840 106.976 108.800 0.027 0.000 4.291 283 G HA2 0.393 4.353 3.960 0.000 0.000 0.304 283 G HA3 0.393 4.353 3.960 0.000 0.000 0.304 283 G C -0.413 174.488 174.900 0.002 0.000 1.264 283 G CA -0.058 45.059 45.100 0.028 0.000 1.039 283 G HN 0.012 nan 8.290 nan 0.000 0.578 284 L N 0.903 122.127 121.223 0.002 0.000 2.344 284 L HA 0.767 5.107 4.340 0.000 0.000 0.272 284 L C 0.357 177.183 176.870 -0.072 0.000 1.035 284 L CA -0.887 53.940 54.840 -0.022 0.000 0.807 284 L CB 1.542 43.603 42.059 0.004 0.000 1.237 284 L HN 0.382 nan 8.230 nan 0.000 0.442 285 c N 0.220 118.767 118.600 -0.088 0.000 3.306 285 c HA 0.666 5.236 4.570 0.000 0.000 0.335 285 c C -0.628 173.442 174.090 -0.032 0.000 1.382 285 c CA -1.285 54.967 56.329 -0.129 0.000 1.254 285 c CB 1.413 43.708 42.510 -0.358 0.000 1.555 285 c HN 0.596 nan 8.230 nan 0.000 0.463 286 M N 1.716 121.314 119.600 -0.004 0.000 2.318 286 M HA 0.311 4.791 4.480 0.000 0.000 0.347 286 M C 0.942 177.316 176.300 0.124 0.000 1.175 286 M CA -0.674 54.662 55.300 0.060 0.000 1.075 286 M CB 1.161 33.768 32.600 0.012 0.000 1.614 286 M HN 0.928 nan 8.290 nan 0.000 0.456 287 L N 3.454 124.801 121.223 0.207 0.000 2.043 287 L HA -0.183 4.157 4.340 0.000 0.000 0.212 287 L C 1.171 178.229 176.870 0.313 0.000 1.075 287 L CA 2.110 57.115 54.840 0.275 0.000 0.752 287 L CB -0.545 41.686 42.059 0.285 0.000 0.891 287 L HN 1.024 nan 8.230 nan 0.000 0.432 288 N N -1.261 117.583 118.700 0.241 0.000 2.741 288 N HA -0.235 4.505 4.740 0.000 0.000 0.251 288 N C -0.377 175.254 175.510 0.202 0.000 1.112 288 N CA 0.449 53.621 53.050 0.204 0.000 0.750 288 N CB -0.885 37.732 38.487 0.217 0.000 1.119 288 N HN 0.407 nan 8.380 nan 0.000 0.561 289 I N 2.349 123.043 120.570 0.207 0.000 2.359 289 I HA 0.321 4.491 4.170 0.000 0.000 0.284 289 I C 0.002 176.242 176.117 0.206 0.000 1.018 289 I CA -0.611 60.781 61.300 0.154 0.000 1.173 289 I CB 1.030 39.110 38.000 0.133 0.000 1.326 289 I HN -0.015 nan 8.210 nan 0.000 0.462 290 I N 4.949 125.624 120.570 0.175 0.000 2.359 290 I HA 0.329 4.499 4.170 0.000 0.000 0.294 290 I C 0.924 177.116 176.117 0.124 0.000 0.987 290 I CA -0.382 61.037 61.300 0.199 0.000 1.225 290 I CB 1.374 39.499 38.000 0.208 0.000 1.366 290 I HN 0.507 nan 8.210 nan 0.000 0.466 291 G N 6.434 115.309 108.800 0.125 0.000 2.349 291 G HA2 0.477 4.437 3.960 0.000 0.000 0.281 291 G HA3 0.477 4.437 3.960 0.000 0.000 0.281 291 G C -0.972 173.954 174.900 0.044 0.000 1.182 291 G CA -0.141 45.002 45.100 0.071 0.000 0.899 291 G HN 0.403 nan 8.290 nan 0.000 0.455 292 L N 2.759 124.002 121.223 0.034 0.000 2.439 292 L HA 0.422 4.762 4.340 0.000 0.000 0.270 292 L C -1.212 175.648 176.870 -0.016 0.000 0.972 292 L CA -0.724 54.114 54.840 -0.004 0.000 0.836 292 L CB 2.256 44.379 42.059 0.107 0.000 1.255 292 L HN 0.390 nan 8.230 nan 0.000 0.404 293 D N 4.069 124.368 120.400 -0.168 0.000 2.198 293 D HA 0.482 5.122 4.640 0.000 0.000 0.245 293 D C -0.805 175.291 176.300 -0.340 0.000 1.079 293 D CA 0.307 54.246 54.000 -0.103 0.000 0.854 293 D CB 1.353 42.116 40.800 -0.061 0.000 1.148 293 D HN 0.115 nan 8.370 nan 0.000 0.456 294 F N 1.286 121.229 119.950 -0.011 0.000 2.598 294 F HA 0.302 4.829 4.527 -0.000 0.000 0.327 294 F C -1.025 174.780 175.800 0.008 0.000 1.057 294 F CA -1.786 56.210 58.000 -0.006 0.000 0.957 294 F CB 0.887 39.874 39.000 -0.021 0.000 1.278 294 F HN 0.110 nan 8.300 nan 0.000 0.484 295 P HA -0.105 nan 4.420 nan 0.000 0.217 295 P C -0.025 177.348 177.300 0.122 0.000 1.148 295 P CA 1.344 64.513 63.100 0.116 0.000 0.828 295 P CB 0.353 32.111 31.700 0.096 0.000 0.783 296 V N 2.850 122.858 119.914 0.156 0.000 2.448 296 V HA 0.263 4.383 4.120 0.000 0.000 0.295 296 V C -2.291 173.887 176.094 0.140 0.000 1.025 296 V CA -2.353 60.019 62.300 0.121 0.000 0.859 296 V CB 1.540 33.417 31.823 0.090 0.000 0.988 296 V HN -0.029 nan 8.190 nan 0.000 0.431 297 P HA 0.058 nan 4.420 nan 0.000 0.257 297 P C -0.260 177.117 177.300 0.129 0.000 1.189 297 P CA 0.569 63.762 63.100 0.154 0.000 0.780 297 P CB 0.241 32.042 31.700 0.168 0.000 0.772 298 T N 3.965 118.564 114.554 0.076 0.000 2.893 298 T HA 0.556 4.906 4.350 0.000 0.000 0.291 298 T C -0.717 173.942 174.700 -0.068 0.000 1.028 298 T CA -0.139 61.921 62.100 -0.067 0.000 0.995 298 T CB 0.834 69.394 68.868 -0.513 0.000 1.051 298 T HN 0.056 nan 8.240 nan 0.000 0.470 299 F N 1.711 121.519 119.950 -0.236 0.000 2.467 299 F HA 0.576 5.103 4.527 -0.000 0.000 0.336 299 F C -0.009 175.601 175.800 -0.316 0.000 1.123 299 F CA -1.133 56.729 58.000 -0.231 0.000 0.964 299 F CB 1.134 40.006 39.000 -0.213 0.000 1.136 299 F HN 0.329 nan 8.300 nan 0.000 0.447 300 I N 5.315 125.801 120.570 -0.140 0.000 2.312 300 I HA 0.245 4.415 4.170 0.000 0.000 0.290 300 I C -0.650 175.358 176.117 -0.182 0.000 1.008 300 I CA -0.480 60.714 61.300 -0.177 0.000 1.226 300 I CB 0.993 38.920 38.000 -0.121 0.000 1.371 300 I HN 0.348 nan 8.210 nan 0.000 0.468 301 L N 7.153 128.212 121.223 -0.273 0.000 2.302 301 L HA 0.399 4.739 4.340 0.000 0.000 0.285 301 L C 0.939 177.745 176.870 -0.106 0.000 1.090 301 L CA -0.294 54.348 54.840 -0.330 0.000 0.866 301 L CB 0.347 41.926 42.059 -0.800 0.000 1.244 301 L HN 0.675 nan 8.230 nan 0.000 0.435 302 G N 0.986 109.779 108.800 -0.013 0.000 2.509 302 G HA2 0.076 4.036 3.960 0.000 0.000 0.269 302 G HA3 0.076 4.036 3.960 0.000 0.000 0.269 302 G C 0.365 175.329 174.900 0.107 0.000 1.416 302 G CA -0.263 44.864 45.100 0.045 0.000 1.052 302 G HN 0.521 nan 8.290 nan 0.000 0.542 303 D N 0.410 120.868 120.400 0.097 0.000 2.170 303 D HA -0.107 4.533 4.640 0.000 0.000 0.193 303 D C -0.147 176.228 176.300 0.126 0.000 1.004 303 D CA 1.571 55.639 54.000 0.113 0.000 0.860 303 D CB -0.919 39.952 40.800 0.119 0.000 0.931 303 D HN 0.146 nan 8.370 nan 0.000 0.448 304 P HA -0.134 nan 4.420 nan 0.000 0.215 304 P C 1.433 178.849 177.300 0.193 0.000 1.153 304 P CA 0.787 64.015 63.100 0.213 0.000 0.853 304 P CB -0.095 31.778 31.700 0.288 0.000 0.788 305 F N -0.427 119.559 119.950 0.060 0.000 2.146 305 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 305 F C 2.044 177.867 175.800 0.038 0.000 1.096 305 F CA 1.493 59.521 58.000 0.047 0.000 1.275 305 F CB -0.546 38.431 39.000 -0.038 0.000 1.008 305 F HN -0.250 nan 8.300 nan 0.000 0.480 306 M N -0.621 119.067 119.600 0.146 0.000 2.630 306 M HA -0.059 4.421 4.480 0.000 0.000 0.254 306 M C 2.063 178.322 176.300 -0.069 0.000 1.092 306 M CA 0.864 56.187 55.300 0.037 0.000 1.087 306 M CB -0.235 32.398 32.600 0.055 0.000 1.453 306 M HN 0.070 nan 8.290 nan 0.000 0.509 307 R N 0.648 121.110 120.500 -0.065 0.000 2.127 307 R HA -0.063 4.277 4.340 0.000 0.000 0.217 307 R C 2.184 178.417 176.300 -0.112 0.000 1.074 307 R CA 1.013 57.076 56.100 -0.061 0.000 0.991 307 R CB 0.192 30.516 30.300 0.040 0.000 0.895 307 R HN 0.238 nan 8.270 nan 0.000 0.450 308 K N -0.913 119.287 120.400 -0.332 0.000 2.128 308 K HA -0.026 4.294 4.320 0.000 0.000 0.202 308 K C -0.448 175.766 176.600 -0.643 0.000 1.050 308 K CA 0.679 56.556 56.287 -0.684 0.000 0.966 308 K CB 0.267 31.863 32.500 -1.507 0.000 0.759 308 K HN -0.019 nan 8.250 nan 0.000 0.454 309 Y N 0.479 120.521 120.300 -0.430 0.000 2.331 309 Y HA 0.218 4.768 4.550 0.000 0.000 0.338 309 Y C -0.317 175.519 175.900 -0.105 0.000 0.976 309 Y CA -1.470 56.439 58.100 -0.318 0.000 1.137 309 Y CB 0.794 38.864 38.460 -0.649 0.000 1.172 309 Y HN -0.040 nan 8.280 nan 0.000 0.478 310 F N 4.218 124.207 119.950 0.065 0.000 2.529 310 F HA 0.370 4.897 4.527 -0.000 0.000 0.365 310 F C 0.281 176.059 175.800 -0.036 0.000 1.102 310 F CA -0.264 57.791 58.000 0.090 0.000 1.271 310 F CB 0.478 39.583 39.000 0.174 0.000 1.120 310 F HN 0.507 nan 8.300 nan 0.000 0.579 311 T N 3.691 117.778 114.554 -0.779 0.000 2.893 311 T HA 0.718 5.068 4.350 0.000 0.000 0.293 311 T C -1.122 172.964 174.700 -1.024 0.000 1.027 311 T CA -0.920 60.719 62.100 -0.768 0.000 0.988 311 T CB 1.367 69.975 68.868 -0.433 0.000 1.043 311 T HN 0.476 nan 8.240 nan 0.000 0.461 312 V N 2.791 122.092 119.914 -1.023 0.000 2.495 312 V HA 0.561 4.681 4.120 0.000 0.000 0.298 312 V C -1.190 174.222 176.094 -1.136 0.000 1.031 312 V CA -0.872 60.932 62.300 -0.826 0.000 0.871 312 V CB 1.145 32.672 31.823 -0.493 0.000 0.988 312 V HN 0.886 nan 8.190 nan 0.000 0.432 313 F N 2.631 121.986 119.950 -0.992 0.000 2.375 313 F HA 0.442 4.969 4.527 0.000 0.000 0.361 313 F C 0.289 175.457 175.800 -1.055 0.000 1.117 313 F CA -0.679 56.388 58.000 -1.555 0.000 1.037 313 F CB 1.224 38.454 39.000 -2.949 0.000 1.192 313 F HN 0.384 nan 8.300 nan 0.000 0.452 314 D N 3.124 123.328 120.400 -0.326 0.000 2.427 314 D HA 0.117 4.757 4.640 0.000 0.000 0.226 314 D C 0.423 176.918 176.300 0.325 0.000 1.076 314 D CA -0.164 53.862 54.000 0.044 0.000 0.849 314 D CB 0.616 41.500 40.800 0.140 0.000 1.052 314 D HN 0.436 nan 8.370 nan 0.000 0.515 315 Y N 1.838 122.295 120.300 0.261 0.000 2.163 315 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 315 Y C 2.066 178.070 175.900 0.172 0.000 1.136 315 Y CA 0.920 59.078 58.100 0.097 0.000 1.147 315 Y CB 0.139 38.506 38.460 -0.156 0.000 0.987 315 Y HN 0.404 nan 8.280 nan 0.000 0.509 316 D N -0.164 120.439 120.400 0.340 0.000 2.092 316 D HA -0.172 4.468 4.640 0.000 0.000 0.193 316 D C 1.086 177.620 176.300 0.390 0.000 0.994 316 D CA 1.383 55.564 54.000 0.303 0.000 0.828 316 D CB -0.381 40.532 40.800 0.189 0.000 0.963 316 D HN 0.385 nan 8.370 nan 0.000 0.450 317 N N 0.336 119.225 118.700 0.316 0.000 2.322 317 N HA -0.049 4.691 4.740 0.000 0.000 0.194 317 N C -0.406 175.340 175.510 0.394 0.000 1.126 317 N CA 0.035 53.246 53.050 0.269 0.000 0.845 317 N CB -0.012 38.522 38.487 0.079 0.000 0.976 317 N HN 0.418 nan 8.380 nan 0.000 0.475 318 H N -0.261 118.992 119.070 0.305 0.000 2.527 318 H HA -0.130 4.426 4.556 0.000 0.000 0.321 318 H C -0.485 174.976 175.328 0.222 0.000 1.092 318 H CA 0.404 56.628 56.048 0.293 0.000 1.118 318 H CB -1.387 28.423 29.762 0.080 0.000 1.536 318 H HN 0.125 nan 8.280 nan 0.000 0.407 319 S N -0.264 115.675 115.700 0.399 0.000 2.618 319 S HA 0.605 5.075 4.470 0.000 0.000 0.277 319 S C -0.071 174.672 174.600 0.238 0.000 1.138 319 S CA -0.807 57.570 58.200 0.295 0.000 0.844 319 S CB 3.380 66.752 63.200 0.286 0.000 1.127 319 S HN 0.121 nan 8.310 nan 0.000 0.474 320 V N 1.286 121.238 119.914 0.062 0.000 2.540 320 V HA 0.747 4.867 4.120 0.000 0.000 0.302 320 V C 0.435 176.305 176.094 -0.375 0.000 1.035 320 V CA -0.447 61.684 62.300 -0.282 0.000 0.873 320 V CB 1.653 33.300 31.823 -0.294 0.000 0.992 320 V HN 1.007 nan 8.190 nan 0.000 0.428 321 G N 4.746 113.168 108.800 -0.630 0.000 2.356 321 G HA2 0.761 4.721 3.960 0.000 0.000 0.322 321 G HA3 0.761 4.721 3.960 0.000 0.000 0.322 321 G C -0.944 173.552 174.900 -0.673 0.000 1.125 321 G CA -0.451 44.126 45.100 -0.872 0.000 0.885 321 G HN 0.598 nan 8.290 nan 0.000 0.467 322 I N 1.245 121.494 120.570 -0.536 0.000 2.499 322 I HA 0.638 4.808 4.170 0.000 0.000 0.288 322 I C 0.033 176.042 176.117 -0.181 0.000 1.048 322 I CA -0.756 60.305 61.300 -0.399 0.000 1.062 322 I CB 2.146 39.783 38.000 -0.605 0.000 1.238 322 I HN 0.635 nan 8.210 nan 0.000 0.426 323 A N 5.267 128.075 122.820 -0.019 0.000 2.587 323 A HA 0.731 5.051 4.320 0.000 0.000 0.293 323 A C -1.426 176.363 177.584 0.341 0.000 1.087 323 A CA -0.626 51.491 52.037 0.135 0.000 0.692 323 A CB 1.688 20.618 19.000 -0.116 0.000 1.291 323 A HN 0.600 nan 8.150 nan 0.000 0.407 324 L N 1.737 123.153 121.223 0.321 0.000 2.477 324 L HA 0.515 4.855 4.340 0.000 0.000 0.272 324 L C 0.782 177.777 176.870 0.208 0.000 1.157 324 L CA 0.659 55.602 54.840 0.171 0.000 0.889 324 L CB 0.514 42.641 42.059 0.112 0.000 1.158 324 L HN 0.925 nan 8.230 nan 0.000 0.473 325 A N 5.987 128.904 122.820 0.162 0.000 2.388 325 A HA 0.471 4.791 4.320 0.000 0.000 0.257 325 A C -0.026 177.693 177.584 0.225 0.000 1.095 325 A CA -0.499 51.720 52.037 0.303 0.000 0.791 325 A CB 0.170 19.364 19.000 0.323 0.000 1.029 325 A HN 0.796 nan 8.150 nan 0.000 0.489 326 K N 1.071 121.619 120.400 0.247 0.000 2.240 326 K HA 0.523 4.843 4.320 0.000 0.000 0.237 326 K C -0.139 176.579 176.600 0.197 0.000 1.027 326 K CA -0.882 55.493 56.287 0.146 0.000 0.937 326 K CB 0.953 33.470 32.500 0.029 0.000 1.171 326 K HN 0.435 nan 8.250 nan 0.000 0.479 327 K N 1.205 121.687 120.400 0.137 0.000 3.010 327 K HA 0.172 4.492 4.320 0.000 0.000 0.211 327 K C -1.122 175.535 176.600 0.095 0.000 1.146 327 K CA -0.209 56.184 56.287 0.176 0.000 1.070 327 K CB -0.164 32.473 32.500 0.230 0.000 0.908 327 K HN 0.576 nan 8.250 nan 0.000 0.463 328 N N 0.316 119.025 118.700 0.014 0.000 2.485 328 N HA 0.541 5.281 4.740 0.000 0.000 0.280 328 N C -1.104 174.399 175.510 -0.013 0.000 1.205 328 N CA -0.598 52.446 53.050 -0.010 0.000 0.959 328 N CB 1.383 39.834 38.487 -0.060 0.000 1.206 328 N HN 0.119 nan 8.380 nan 0.000 0.545 329 L N 0.000 121.223 121.223 -0.001 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.855 54.840 0.025 0.000 0.813 329 L CB 0.000 42.118 42.059 0.098 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502