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 1ped_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.445 176.300 0.242 0.000 1.140 1 M CA 0.000 55.434 55.300 0.224 0.000 0.988 1 M CB 0.000 32.792 32.600 0.319 0.000 1.302 2 K N 0.511 121.083 120.400 0.287 0.000 2.185 2 K HA 0.816 5.136 4.320 -0.000 0.000 0.271 2 K C -0.143 176.775 176.600 0.530 0.000 1.013 2 K CA -0.347 56.168 56.287 0.379 0.000 0.943 2 K CB 1.683 34.393 32.500 0.350 0.000 0.998 2 K HN 0.865 nan 8.250 nan 0.000 0.468 3 G N 1.682 110.819 108.800 0.563 0.000 2.752 3 G HA2 0.289 4.249 3.960 -0.000 0.000 0.298 3 G HA3 0.289 4.249 3.960 -0.000 0.000 0.298 3 G C -1.949 173.042 174.900 0.152 0.000 1.434 3 G CA -0.740 44.617 45.100 0.427 0.000 1.004 3 G HN 0.393 nan 8.290 nan 0.000 0.560 4 F N 2.622 122.293 119.950 -0.466 0.000 2.444 4 F HA 0.659 5.186 4.527 -0.000 0.000 0.360 4 F C 0.527 176.145 175.800 -0.302 0.000 1.106 4 F CA 0.025 57.518 58.000 -0.844 0.000 1.170 4 F CB 0.804 39.004 39.000 -1.334 0.000 1.113 4 F HN 0.700 nan 8.300 nan 0.000 0.521 5 A N 6.556 129.010 122.820 -0.611 0.000 2.437 5 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 5 A C -0.956 176.350 177.584 -0.462 0.000 1.173 5 A CA -1.022 50.789 52.037 -0.375 0.000 0.785 5 A CB 1.396 20.282 19.000 -0.190 0.000 1.351 5 A HN 0.756 nan 8.150 nan 0.000 0.431 6 M N 2.479 121.909 119.600 -0.284 0.000 2.201 6 M HA 0.272 4.752 4.480 -0.000 0.000 0.345 6 M C -0.381 175.788 176.300 -0.219 0.000 1.352 6 M CA -0.282 54.859 55.300 -0.265 0.000 1.218 6 M CB -0.219 32.263 32.600 -0.197 0.000 1.512 6 M HN 0.721 nan 8.290 nan 0.000 0.447 7 L N 4.009 125.094 121.223 -0.231 0.000 2.017 7 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 7 L C 1.243 178.033 176.870 -0.133 0.000 1.073 7 L CA 0.844 55.587 54.840 -0.162 0.000 0.745 7 L CB -0.696 41.275 42.059 -0.147 0.000 0.894 7 L HN 0.833 nan 8.230 nan 0.000 0.432 8 G N -1.335 107.374 108.800 -0.152 0.000 2.606 8 G HA2 0.431 4.391 3.960 -0.000 0.000 0.300 8 G HA3 0.431 4.391 3.960 -0.000 0.000 0.300 8 G C -1.171 173.629 174.900 -0.165 0.000 1.360 8 G CA -0.869 44.154 45.100 -0.129 0.000 0.783 8 G HN -0.077 nan 8.290 nan 0.000 0.484 9 I N 1.817 122.305 120.570 -0.136 0.000 2.742 9 I HA -0.050 4.120 4.170 -0.000 0.000 0.287 9 I C 0.979 176.982 176.117 -0.189 0.000 1.186 9 I CA 0.643 61.850 61.300 -0.155 0.000 1.417 9 I CB 0.037 37.985 38.000 -0.087 0.000 1.377 9 I HN 0.715 nan 8.210 nan 0.000 0.556 10 N N 3.820 122.303 118.700 -0.361 0.000 2.878 10 N HA -0.173 4.567 4.740 -0.000 0.000 0.247 10 N C -0.505 174.832 175.510 -0.288 0.000 1.021 10 N CA 0.860 53.666 53.050 -0.406 0.000 0.873 10 N CB -0.570 37.896 38.487 -0.035 0.000 1.128 10 N HN 0.629 nan 8.380 nan 0.000 0.571 11 K N 1.064 121.288 120.400 -0.294 0.000 2.450 11 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 11 K C -0.378 176.073 176.600 -0.248 0.000 0.953 11 K CA -0.306 55.868 56.287 -0.188 0.000 0.844 11 K CB 1.932 34.355 32.500 -0.129 0.000 1.103 11 K HN 0.024 nan 8.250 nan 0.000 0.429 12 L N 1.392 122.491 121.223 -0.207 0.000 2.330 12 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 12 L C 0.311 176.955 176.870 -0.377 0.000 1.013 12 L CA -0.750 53.880 54.840 -0.351 0.000 0.816 12 L CB 2.076 44.035 42.059 -0.167 0.000 1.287 12 L HN 0.833 nan 8.230 nan 0.000 0.435 13 G N 0.444 108.798 108.800 -0.743 0.000 2.411 13 G HA2 0.291 4.251 3.960 -0.000 0.000 0.295 13 G HA3 0.291 4.251 3.960 -0.000 0.000 0.295 13 G C -2.431 172.177 174.900 -0.487 0.000 1.542 13 G CA -0.827 44.018 45.100 -0.426 0.000 0.814 13 G HN 0.400 nan 8.290 nan 0.000 0.557 14 W N 0.631 121.877 121.300 -0.090 0.000 2.261 14 W HA 0.639 5.298 4.660 -0.000 0.000 0.323 14 W C 0.980 177.488 176.519 -0.019 0.000 1.243 14 W CA -0.106 57.246 57.345 0.011 0.000 1.210 14 W CB 1.047 30.564 29.460 0.095 0.000 1.149 14 W HN 0.579 nan 8.180 nan 0.000 0.562 15 I N -1.246 119.467 120.570 0.238 0.000 3.264 15 I HA 0.530 4.700 4.170 -0.000 0.000 0.315 15 I C -0.448 175.775 176.117 0.175 0.000 1.154 15 I CA -1.405 59.983 61.300 0.146 0.000 0.962 15 I CB 2.249 40.281 38.000 0.053 0.000 1.265 15 I HN 0.086 nan 8.210 nan 0.000 0.463 16 E N 2.740 123.013 120.200 0.123 0.000 2.167 16 E HA 0.342 4.692 4.350 -0.000 0.000 0.247 16 E C -1.024 175.636 176.600 0.101 0.000 0.961 16 E CA -0.354 56.118 56.400 0.120 0.000 0.797 16 E CB 1.305 31.060 29.700 0.091 0.000 1.182 16 E HN 0.425 nan 8.360 nan 0.000 0.437 17 K N 1.544 122.017 120.400 0.122 0.000 2.090 17 K HA 0.153 4.473 4.320 -0.000 0.000 0.249 17 K C -0.093 176.571 176.600 0.106 0.000 0.995 17 K CA -0.620 55.727 56.287 0.101 0.000 0.914 17 K CB 0.728 33.295 32.500 0.112 0.000 1.057 17 K HN 0.181 nan 8.250 nan 0.000 0.462 18 E N 1.212 121.461 120.200 0.083 0.000 2.390 18 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 18 E C -0.693 175.963 176.600 0.093 0.000 1.076 18 E CA -0.279 56.165 56.400 0.073 0.000 0.905 18 E CB 0.560 30.289 29.700 0.048 0.000 0.984 18 E HN 0.329 nan 8.360 nan 0.000 0.427 19 R N 2.407 122.951 120.500 0.073 0.000 2.298 19 R HA 0.222 4.562 4.340 -0.000 0.000 0.310 19 R C -1.914 174.416 176.300 0.050 0.000 1.068 19 R CA -1.944 54.196 56.100 0.066 0.000 0.957 19 R CB 0.481 30.768 30.300 -0.021 0.000 1.003 19 R HN 0.605 nan 8.270 nan 0.000 0.454 20 P HA 0.016 nan 4.420 nan 0.000 0.271 20 P C -0.732 176.622 177.300 0.091 0.000 1.216 20 P CA -0.109 63.056 63.100 0.109 0.000 0.776 20 P CB 1.023 32.847 31.700 0.208 0.000 0.881 21 V N 2.267 122.237 119.914 0.094 0.000 2.532 21 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 21 V C 0.669 176.870 176.094 0.177 0.000 1.041 21 V CA -0.907 61.441 62.300 0.081 0.000 0.926 21 V CB 1.368 33.215 31.823 0.040 0.000 0.992 21 V HN 0.749 nan 8.190 nan 0.000 0.457 22 A N 3.007 125.901 122.820 0.122 0.000 2.328 22 A HA 0.727 5.047 4.320 -0.000 0.000 0.284 22 A C 0.687 178.343 177.584 0.120 0.000 1.160 22 A CA 0.229 52.344 52.037 0.130 0.000 0.818 22 A CB 0.425 19.437 19.000 0.020 0.000 1.087 22 A HN 1.098 nan 8.150 nan 0.000 0.504 23 G N 0.510 109.420 108.800 0.183 0.000 2.588 23 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 23 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 23 G C 1.016 175.961 174.900 0.076 0.000 1.307 23 G CA 0.309 45.491 45.100 0.137 0.000 1.016 23 G HN 0.719 nan 8.290 nan 0.000 0.503 24 S N -1.080 114.646 115.700 0.043 0.000 2.400 24 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 24 S C 1.491 175.944 174.600 -0.245 0.000 1.025 24 S CA 1.507 59.635 58.200 -0.120 0.000 0.993 24 S CB -0.313 62.770 63.200 -0.195 0.000 0.808 24 S HN 0.546 nan 8.310 nan 0.000 0.478 25 Y N 0.991 121.320 120.300 0.048 0.000 2.467 25 Y HA 0.299 4.849 4.550 -0.000 0.000 0.250 25 Y C 0.296 176.217 175.900 0.036 0.000 1.155 25 Y CA -0.743 57.387 58.100 0.051 0.000 1.249 25 Y CB 0.284 38.782 38.460 0.062 0.000 1.146 25 Y HN 0.118 nan 8.280 nan 0.000 0.524 26 D N 0.324 120.797 120.400 0.122 0.000 2.437 26 D HA 0.642 5.282 4.640 -0.000 0.000 0.259 26 D C -0.338 175.919 176.300 -0.072 0.000 1.118 26 D CA -0.338 53.653 54.000 -0.015 0.000 1.017 26 D CB 1.625 42.372 40.800 -0.088 0.000 1.120 26 D HN 0.051 nan 8.370 nan 0.000 0.541 27 A N 0.283 122.993 122.820 -0.182 0.000 2.515 27 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 27 A C -1.373 176.107 177.584 -0.174 0.000 1.059 27 A CA -0.644 51.316 52.037 -0.129 0.000 0.698 27 A CB 1.236 20.180 19.000 -0.094 0.000 1.289 27 A HN 0.343 nan 8.150 nan 0.000 0.404 28 I N 2.404 122.905 120.570 -0.115 0.000 2.339 28 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 28 I C -0.336 175.685 176.117 -0.160 0.000 0.994 28 I CA -0.542 60.696 61.300 -0.103 0.000 1.191 28 I CB 0.957 38.919 38.000 -0.063 0.000 1.343 28 I HN 0.315 nan 8.210 nan 0.000 0.458 29 V N 6.976 126.665 119.914 -0.375 0.000 2.628 29 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 29 V C 0.221 175.927 176.094 -0.646 0.000 1.045 29 V CA -0.970 61.002 62.300 -0.547 0.000 0.905 29 V CB 2.653 34.022 31.823 -0.758 0.000 0.997 29 V HN 0.668 nan 8.190 nan 0.000 0.436 30 R N 5.462 125.764 120.500 -0.331 0.000 2.338 30 R HA 0.446 4.786 4.340 -0.000 0.000 0.317 30 R C -2.615 173.581 176.300 -0.175 0.000 0.968 30 R CA -1.931 53.997 56.100 -0.286 0.000 0.849 30 R CB 1.899 32.062 30.300 -0.228 0.000 1.128 30 R HN 0.476 nan 8.270 nan 0.000 0.448 31 P HA -0.004 nan 4.420 nan 0.000 0.271 31 P C -0.094 177.221 177.300 0.025 0.000 1.216 31 P CA 0.121 63.322 63.100 0.168 0.000 0.771 31 P CB 1.096 32.975 31.700 0.299 0.000 0.864 32 L N 1.701 122.957 121.223 0.056 0.000 2.388 32 L HA 0.340 4.680 4.340 -0.000 0.000 0.209 32 L C 1.074 177.965 176.870 0.034 0.000 1.061 32 L CA 0.590 55.443 54.840 0.021 0.000 0.834 32 L CB 0.076 42.149 42.059 0.023 0.000 1.029 32 L HN 0.434 nan 8.230 nan 0.000 0.473 33 A N 0.020 122.875 122.820 0.059 0.000 2.517 33 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 33 A C -1.024 176.605 177.584 0.075 0.000 1.050 33 A CA -0.450 51.616 52.037 0.048 0.000 0.694 33 A CB 1.569 20.575 19.000 0.010 0.000 1.277 33 A HN -0.089 nan 8.150 nan 0.000 0.400 34 V N -1.113 118.856 119.914 0.091 0.000 3.141 34 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 34 V C -0.218 175.936 176.094 0.099 0.000 1.157 34 V CA -0.510 61.867 62.300 0.130 0.000 1.041 34 V CB 1.693 33.692 31.823 0.294 0.000 1.071 34 V HN 1.575 nan 8.190 nan 0.000 0.441 35 S N 2.281 118.062 115.700 0.135 0.000 2.614 35 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 35 S C -3.030 171.660 174.600 0.151 0.000 1.161 35 S CA -1.060 57.188 58.200 0.080 0.000 0.969 35 S CB 2.200 65.403 63.200 0.005 0.000 1.059 35 S HN 0.942 nan 8.310 nan 0.000 0.482 36 P HA 0.306 nan 4.420 nan 0.000 0.272 36 P C -0.578 176.746 177.300 0.041 0.000 1.223 36 P CA -0.348 62.889 63.100 0.228 0.000 0.784 36 P CB 0.659 32.414 31.700 0.092 0.000 0.923 37 C N 1.692 120.995 119.300 0.005 0.000 2.889 37 C HA 0.392 4.852 4.460 -0.000 0.000 0.307 37 C C 2.285 177.252 174.990 -0.039 0.000 1.251 37 C CA 0.278 59.268 59.018 -0.048 0.000 1.593 37 C CB 0.883 28.563 27.740 -0.100 0.000 2.104 37 C HN 0.812 nan 8.230 nan 0.000 0.476 38 T N 0.798 115.290 114.554 -0.102 0.000 2.803 38 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 38 T C 1.558 176.006 174.700 -0.420 0.000 1.052 38 T CA 2.139 64.103 62.100 -0.228 0.000 1.136 38 T CB -0.599 68.116 68.868 -0.256 0.000 0.864 38 T HN 0.945 nan 8.240 nan 0.000 0.467 39 S N 2.042 117.573 115.700 -0.281 0.000 2.382 39 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 39 S C 1.709 176.316 174.600 0.011 0.000 1.027 39 S CA 1.099 59.165 58.200 -0.223 0.000 0.991 39 S CB -0.566 62.484 63.200 -0.250 0.000 0.823 39 S HN 0.465 nan 8.310 nan 0.000 0.469 40 D N 1.856 122.300 120.400 0.074 0.000 2.117 40 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 40 D C 1.998 178.400 176.300 0.170 0.000 0.987 40 D CA 0.985 55.063 54.000 0.129 0.000 0.829 40 D CB -0.225 40.662 40.800 0.145 0.000 0.961 40 D HN 0.337 nan 8.370 nan 0.000 0.460 41 I N 0.926 121.602 120.570 0.176 0.000 2.179 41 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 41 I C 2.262 178.625 176.117 0.410 0.000 1.088 41 I CA 1.311 62.815 61.300 0.340 0.000 1.357 41 I CB -1.483 36.651 38.000 0.223 0.000 1.051 41 I HN 0.196 nan 8.210 nan 0.000 0.409 42 H N 0.166 119.345 119.070 0.182 0.000 2.387 42 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 42 H C 2.223 177.634 175.328 0.138 0.000 1.099 42 H CA 1.585 57.732 56.048 0.164 0.000 1.315 42 H CB 0.056 29.917 29.762 0.165 0.000 1.380 42 H HN 0.315 nan 8.280 nan 0.000 0.513 43 T N 0.309 115.005 114.554 0.236 0.000 2.701 43 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 43 T C 2.329 177.045 174.700 0.027 0.000 1.040 43 T CA 1.236 63.406 62.100 0.118 0.000 1.147 43 T CB -0.316 68.599 68.868 0.077 0.000 0.865 43 T HN 0.072 nan 8.240 nan 0.000 0.426 44 V N 0.639 120.543 119.914 -0.017 0.000 2.239 44 V HA -0.031 4.089 4.120 -0.000 0.000 0.242 44 V C 2.010 177.903 176.094 -0.335 0.000 1.038 44 V CA 1.622 63.762 62.300 -0.266 0.000 1.002 44 V CB -0.750 30.769 31.823 -0.507 0.000 0.641 44 V HN 0.413 nan 8.190 nan 0.000 0.449 45 F N 0.085 120.068 119.950 0.055 0.000 2.710 45 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 45 F C 1.964 177.789 175.800 0.042 0.000 1.137 45 F CA 0.663 58.691 58.000 0.046 0.000 1.444 45 F CB -0.103 38.929 39.000 0.053 0.000 1.111 45 F HN 0.215 nan 8.300 nan 0.000 0.580 46 E N -0.734 119.577 120.200 0.184 0.000 2.630 46 E HA 0.208 4.558 4.350 -0.000 0.000 0.218 46 E C 1.336 177.978 176.600 0.070 0.000 0.977 46 E CA 0.157 56.623 56.400 0.111 0.000 1.038 46 E CB 0.707 30.455 29.700 0.080 0.000 1.051 46 E HN 0.221 nan 8.360 nan 0.000 0.487 47 G N 1.912 110.742 108.800 0.051 0.000 2.379 47 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.297 47 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.297 47 G C 1.053 175.983 174.900 0.051 0.000 1.004 47 G CA 0.479 45.594 45.100 0.025 0.000 0.921 47 G HN 0.420 nan 8.290 nan 0.000 0.511 48 A N -1.394 121.488 122.820 0.104 0.000 2.024 48 A HA 0.194 4.514 4.320 -0.000 0.000 0.220 48 A C 1.917 179.577 177.584 0.128 0.000 1.164 48 A CA 1.844 53.978 52.037 0.162 0.000 0.643 48 A CB -0.028 19.151 19.000 0.298 0.000 0.806 48 A HN 0.926 nan 8.150 nan 0.000 0.451 49 L N -1.533 119.725 121.223 0.057 0.000 3.066 49 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 49 L C 1.016 177.861 176.870 -0.043 0.000 1.232 49 L CA 0.863 55.695 54.840 -0.014 0.000 1.031 49 L CB -0.063 41.941 42.059 -0.091 0.000 1.379 49 L HN 0.610 nan 8.230 nan 0.000 0.563 50 G N 0.171 108.960 108.800 -0.019 0.000 2.693 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 50 G C -0.277 174.595 174.900 -0.046 0.000 1.354 50 G CA -0.174 44.907 45.100 -0.031 0.000 0.873 50 G HN 0.307 nan 8.290 nan 0.000 0.562 51 D N 0.111 120.481 120.400 -0.049 0.000 2.470 51 D HA 0.500 5.140 4.640 -0.000 0.000 0.226 51 D C 0.845 177.104 176.300 -0.069 0.000 1.196 51 D CA -0.338 53.626 54.000 -0.059 0.000 0.979 51 D CB 0.180 40.950 40.800 -0.049 0.000 1.059 51 D HN 0.477 nan 8.370 nan 0.000 0.515 52 R N 2.664 123.114 120.500 -0.084 0.000 2.347 52 R HA 0.236 4.576 4.340 -0.000 0.000 0.304 52 R C -0.312 175.934 176.300 -0.091 0.000 1.072 52 R CA -0.222 55.822 56.100 -0.093 0.000 0.980 52 R CB 0.519 30.753 30.300 -0.110 0.000 0.986 52 R HN 0.169 nan 8.270 nan 0.000 0.448 53 K N 3.330 123.684 120.400 -0.077 0.000 2.253 53 K HA 0.158 4.478 4.320 -0.000 0.000 0.277 53 K C -0.262 176.296 176.600 -0.069 0.000 1.053 53 K CA -0.171 56.074 56.287 -0.070 0.000 0.892 53 K CB 0.825 33.293 32.500 -0.053 0.000 1.102 53 K HN 0.681 nan 8.250 nan 0.000 0.469 54 N N 1.795 120.445 118.700 -0.083 0.000 2.727 54 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 54 N C -0.356 175.114 175.510 -0.067 0.000 1.048 54 N CA 0.479 53.483 53.050 -0.078 0.000 0.714 54 N CB -0.578 37.880 38.487 -0.049 0.000 0.959 54 N HN 0.573 nan 8.380 nan 0.000 0.544 55 M N 1.358 120.907 119.600 -0.085 0.000 2.144 55 M HA 0.304 4.784 4.480 -0.000 0.000 0.356 55 M C 0.123 176.379 176.300 -0.073 0.000 1.217 55 M CA -0.452 54.806 55.300 -0.070 0.000 1.087 55 M CB 0.678 33.224 32.600 -0.090 0.000 1.609 55 M HN 0.031 nan 8.290 nan 0.000 0.467 56 I N 5.712 126.266 120.570 -0.028 0.000 2.683 56 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 56 I C 0.061 176.152 176.117 -0.043 0.000 1.175 56 I CA -0.005 61.292 61.300 -0.005 0.000 1.429 56 I CB 0.315 38.361 38.000 0.078 0.000 1.371 56 I HN 0.705 nan 8.210 nan 0.000 0.569 57 L N 4.942 126.144 121.223 -0.035 0.000 2.488 57 L HA 0.698 5.038 4.340 -0.000 0.000 0.249 57 L C 0.681 177.108 176.870 -0.740 0.000 1.151 57 L CA -0.507 54.234 54.840 -0.165 0.000 0.806 57 L CB 0.505 42.603 42.059 0.065 0.000 1.261 57 L HN 0.849 nan 8.230 nan 0.000 0.484 58 G N 0.077 108.245 108.800 -1.053 0.000 2.777 58 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 58 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 58 G C -0.366 174.126 174.900 -0.680 0.000 1.177 58 G CA -0.005 44.143 45.100 -1.586 0.000 0.775 58 G HN 1.139 nan 8.290 nan 0.000 0.613 59 H N -0.316 118.488 119.070 -0.443 0.000 3.394 59 H HA 0.321 4.877 4.556 -0.000 0.000 0.256 59 H C -0.132 175.081 175.328 -0.191 0.000 1.180 59 H CA 0.280 56.209 56.048 -0.199 0.000 1.064 59 H CB 0.774 30.682 29.762 0.243 0.000 1.854 59 H HN 0.543 nan 8.280 nan 0.000 0.731 60 E N 1.617 121.540 120.200 -0.463 0.000 2.141 60 E HA 0.706 5.056 4.350 -0.000 0.000 0.259 60 E C -1.066 175.425 176.600 -0.180 0.000 0.883 60 E CA -0.664 55.587 56.400 -0.249 0.000 0.744 60 E CB 2.117 31.665 29.700 -0.252 0.000 1.150 60 E HN 0.503 nan 8.360 nan 0.000 0.420 61 A N 1.811 124.542 122.820 -0.149 0.000 2.599 61 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 61 A C -1.198 176.398 177.584 0.020 0.000 1.055 61 A CA -0.797 51.196 52.037 -0.074 0.000 0.683 61 A CB 1.233 20.134 19.000 -0.165 0.000 1.278 61 A HN 0.378 nan 8.150 nan 0.000 0.412 62 V N -0.689 119.269 119.914 0.074 0.000 2.680 62 V HA 1.051 5.171 4.120 -0.000 0.000 0.309 62 V C 0.210 176.380 176.094 0.127 0.000 1.052 62 V CA 0.357 62.712 62.300 0.092 0.000 0.908 62 V CB 1.133 32.988 31.823 0.054 0.000 1.001 62 V HN 2.166 nan 8.190 nan 0.000 0.431 63 G N 2.423 111.295 108.800 0.121 0.000 2.815 63 G HA2 0.630 4.590 3.960 -0.000 0.000 0.305 63 G HA3 0.630 4.590 3.960 -0.000 0.000 0.305 63 G C -1.622 173.288 174.900 0.017 0.000 1.277 63 G CA -0.402 44.742 45.100 0.074 0.000 0.795 63 G HN 1.015 nan 8.290 nan 0.000 0.528 64 E N -0.303 119.879 120.200 -0.030 0.000 2.210 64 E HA 0.516 4.865 4.350 -0.000 0.000 0.266 64 E C -0.852 175.719 176.600 -0.049 0.000 0.883 64 E CA -0.649 55.738 56.400 -0.021 0.000 0.761 64 E CB 2.294 31.986 29.700 -0.013 0.000 1.156 64 E HN 0.225 nan 8.360 nan 0.000 0.412 65 V N 5.205 125.107 119.914 -0.021 0.000 2.485 65 V HA -0.012 4.108 4.120 -0.000 0.000 0.287 65 V C 1.008 177.098 176.094 -0.007 0.000 1.022 65 V CA 0.112 62.395 62.300 -0.027 0.000 1.067 65 V CB 0.890 32.726 31.823 0.021 0.000 0.967 65 V HN 0.683 nan 8.190 nan 0.000 0.479 66 V N 3.423 123.329 119.914 -0.014 0.000 2.581 66 V HA 0.159 4.279 4.120 -0.000 0.000 0.240 66 V C 0.811 176.897 176.094 -0.012 0.000 1.054 66 V CA 0.796 63.105 62.300 0.014 0.000 1.076 66 V CB 0.122 31.990 31.823 0.075 0.000 0.748 66 V HN 0.905 nan 8.190 nan 0.000 0.474 67 E N -0.450 119.730 120.200 -0.033 0.000 2.288 67 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 67 E C -1.960 174.624 176.600 -0.026 0.000 0.885 67 E CA -0.293 56.086 56.400 -0.036 0.000 0.767 67 E CB 2.761 32.427 29.700 -0.057 0.000 1.220 67 E HN 0.014 nan 8.360 nan 0.000 0.427 68 V N 2.344 122.250 119.914 -0.015 0.000 2.760 68 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 68 V C 0.285 176.371 176.094 -0.014 0.000 1.077 68 V CA -0.371 61.927 62.300 -0.003 0.000 0.910 68 V CB 1.949 33.788 31.823 0.026 0.000 1.008 68 V HN 0.838 nan 8.190 nan 0.000 0.424 69 G N 2.073 110.862 108.800 -0.019 0.000 2.594 69 G HA2 0.303 4.263 3.960 -0.000 0.000 0.243 69 G HA3 0.303 4.263 3.960 -0.000 0.000 0.243 69 G C 1.193 176.047 174.900 -0.076 0.000 1.229 69 G CA 0.367 45.441 45.100 -0.043 0.000 0.843 69 G HN 1.109 nan 8.290 nan 0.000 0.578 70 S N -0.213 115.429 115.700 -0.097 0.000 2.440 70 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 70 S C 1.359 175.866 174.600 -0.155 0.000 1.010 70 S CA 1.476 59.613 58.200 -0.104 0.000 0.972 70 S CB 0.026 63.171 63.200 -0.091 0.000 0.774 70 S HN 0.583 nan 8.310 nan 0.000 0.501 71 E N 0.817 120.851 120.200 -0.276 0.000 2.476 71 E HA 0.246 4.596 4.350 -0.000 0.000 0.199 71 E C -0.085 176.400 176.600 -0.192 0.000 1.021 71 E CA -0.030 56.147 56.400 -0.373 0.000 0.907 71 E CB 0.333 29.428 29.700 -1.008 0.000 0.974 71 E HN 0.377 nan 8.360 nan 0.000 0.489 72 V N 2.678 122.536 119.914 -0.093 0.000 2.446 72 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 72 V C 1.249 177.363 176.094 0.032 0.000 1.030 72 V CA 0.589 62.912 62.300 0.039 0.000 1.033 72 V CB 0.715 32.586 31.823 0.080 0.000 0.993 72 V HN 0.066 nan 8.190 nan 0.000 0.477 73 K N 1.874 122.300 120.400 0.042 0.000 2.313 73 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 73 K C 0.808 177.377 176.600 -0.051 0.000 1.061 73 K CA 0.194 56.480 56.287 -0.003 0.000 0.980 73 K CB 0.360 32.858 32.500 -0.004 0.000 0.888 73 K HN 0.564 nan 8.250 nan 0.000 0.502 74 D N -0.076 120.271 120.400 -0.088 0.000 2.354 74 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 74 D C -0.340 175.584 176.300 -0.627 0.000 1.015 74 D CA 0.652 54.442 54.000 -0.350 0.000 0.867 74 D CB 0.343 40.872 40.800 -0.452 0.000 0.933 74 D HN -0.008 nan 8.370 nan 0.000 0.520 75 F N 0.960 120.914 119.950 0.005 0.000 2.540 75 F HA 0.326 4.853 4.527 0.000 0.000 0.317 75 F C 0.403 176.201 175.800 -0.003 0.000 1.104 75 F CA -1.128 56.875 58.000 0.005 0.000 0.913 75 F CB 1.954 40.962 39.000 0.013 0.000 1.170 75 F HN -0.362 nan 8.300 nan 0.000 0.450 76 K N 1.645 122.139 120.400 0.157 0.000 2.443 76 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 76 K C -3.341 173.307 176.600 0.080 0.000 0.972 76 K CA -2.352 53.985 56.287 0.083 0.000 0.833 76 K CB 2.081 34.602 32.500 0.035 0.000 1.317 76 K HN 0.125 nan 8.250 nan 0.000 0.441 77 P HA -0.008 nan 4.420 nan 0.000 0.268 77 P C 0.563 177.884 177.300 0.035 0.000 1.208 77 P CA 1.364 64.484 63.100 0.034 0.000 0.777 77 P CB 0.509 32.219 31.700 0.017 0.000 0.875 78 G N 1.070 109.889 108.800 0.032 0.000 2.258 78 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 78 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 78 G C -0.107 174.818 174.900 0.042 0.000 1.006 78 G CA -0.245 44.873 45.100 0.030 0.000 0.620 78 G HN 0.526 nan 8.290 nan 0.000 0.511 79 D N 1.585 122.026 120.400 0.067 0.000 2.417 79 D HA 0.420 5.060 4.640 -0.000 0.000 0.250 79 D C 0.988 177.340 176.300 0.086 0.000 1.166 79 D CA 0.194 54.255 54.000 0.102 0.000 0.881 79 D CB 0.451 41.370 40.800 0.197 0.000 1.164 79 D HN 0.418 nan 8.370 nan 0.000 0.467 80 R N 1.305 121.851 120.500 0.077 0.000 2.234 80 R HA 0.438 4.778 4.340 -0.000 0.000 0.324 80 R C -0.176 176.172 176.300 0.081 0.000 1.054 80 R CA -0.654 55.482 56.100 0.060 0.000 0.912 80 R CB 0.910 31.238 30.300 0.046 0.000 1.030 80 R HN 0.250 nan 8.270 nan 0.000 0.455 81 V N 0.516 120.466 119.914 0.061 0.000 2.962 81 V HA 0.599 4.719 4.120 -0.000 0.000 0.313 81 V C -0.131 175.997 176.094 0.055 0.000 1.099 81 V CA -1.166 61.166 62.300 0.055 0.000 0.971 81 V CB 2.051 33.854 31.823 -0.034 0.000 1.028 81 V HN 0.582 nan 8.190 nan 0.000 0.430 82 I N 2.483 123.086 120.570 0.055 0.000 2.331 82 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 82 I C -0.547 175.611 176.117 0.069 0.000 0.998 82 I CA -0.718 60.617 61.300 0.058 0.000 1.267 82 I CB 1.818 39.848 38.000 0.049 0.000 1.386 82 I HN 0.463 nan 8.210 nan 0.000 0.476 83 V N 8.734 128.708 119.914 0.100 0.000 2.328 83 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 83 V C -1.995 174.196 176.094 0.161 0.000 1.021 83 V CA -1.764 60.630 62.300 0.157 0.000 0.838 83 V CB 0.951 32.917 31.823 0.238 0.000 0.999 83 V HN 0.589 nan 8.190 nan 0.000 0.447 84 P HA 0.061 nan 4.420 nan 0.000 0.271 84 P C 1.178 178.619 177.300 0.234 0.000 1.216 84 P CA -0.163 63.026 63.100 0.149 0.000 0.776 84 P CB 1.023 32.799 31.700 0.126 0.000 0.881 85 C N 0.993 120.421 119.300 0.213 0.000 2.419 85 C HA -0.018 4.442 4.460 -0.000 0.000 0.281 85 C C 1.041 176.184 174.990 0.256 0.000 1.336 85 C CA 0.575 59.790 59.018 0.328 0.000 1.770 85 C CB -1.939 25.957 27.740 0.260 0.000 1.929 85 C HN 0.511 nan 8.230 nan 0.000 0.509 86 T N 2.385 117.012 114.554 0.122 0.000 2.753 86 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 86 T C 0.176 174.896 174.700 0.033 0.000 0.981 86 T CA 0.345 62.479 62.100 0.055 0.000 0.956 86 T CB 0.809 69.671 68.868 -0.011 0.000 0.936 86 T HN 0.640 nan 8.240 nan 0.000 0.463 87 T N 2.134 116.661 114.554 -0.045 0.000 3.250 87 T HA 0.458 4.808 4.350 -0.000 0.000 0.391 87 T C -2.927 171.686 174.700 -0.145 0.000 1.502 87 T CA -2.212 59.859 62.100 -0.047 0.000 1.320 87 T CB 0.544 69.344 68.868 -0.113 0.000 1.102 87 T HN 0.146 nan 8.240 nan 0.000 0.610 88 P HA 0.242 nan 4.420 nan 0.000 0.272 88 P C -0.414 176.555 177.300 -0.551 0.000 1.240 88 P CA -0.356 62.423 63.100 -0.536 0.000 0.791 88 P CB 0.515 31.621 31.700 -0.991 0.000 0.978 89 D N 1.197 121.330 120.400 -0.445 0.000 2.468 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 89 D C 0.520 176.647 176.300 -0.289 0.000 1.155 89 D CA -0.002 53.840 54.000 -0.263 0.000 0.924 89 D CB 0.040 40.725 40.800 -0.192 0.000 1.029 89 D HN 0.434 nan 8.370 nan 0.000 0.515 90 W N 1.381 122.652 121.300 -0.048 0.000 2.436 90 W HA -0.117 4.543 4.660 0.000 0.000 0.261 90 W C 1.093 177.587 176.519 -0.043 0.000 1.222 90 W CA 0.009 57.331 57.345 -0.039 0.000 1.191 90 W CB -0.056 29.384 29.460 -0.033 0.000 1.132 90 W HN -0.050 nan 8.180 nan 0.000 0.596 91 R N 1.307 121.855 120.500 0.080 0.000 2.666 91 R HA 0.255 4.595 4.340 -0.000 0.000 0.275 91 R C -0.258 176.038 176.300 -0.007 0.000 1.266 91 R CA -0.030 56.091 56.100 0.035 0.000 1.401 91 R CB 0.279 30.575 30.300 -0.007 0.000 1.145 91 R HN -0.109 nan 8.270 nan 0.000 0.581 92 S N -0.229 115.472 115.700 0.002 0.000 2.565 92 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 92 S C 0.618 175.226 174.600 0.014 0.000 1.153 92 S CA -0.989 57.203 58.200 -0.014 0.000 0.835 92 S CB 1.083 64.252 63.200 -0.053 0.000 1.122 92 S HN 0.337 nan 8.310 nan 0.000 0.462 93 L N 0.674 121.906 121.223 0.016 0.000 2.191 93 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 93 L C 2.279 179.185 176.870 0.059 0.000 1.103 93 L CA 1.382 56.243 54.840 0.035 0.000 0.769 93 L CB -0.654 41.422 42.059 0.027 0.000 0.908 93 L HN 0.725 nan 8.230 nan 0.000 0.438 94 E N -0.166 120.068 120.200 0.057 0.000 2.106 94 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 94 E C 2.256 178.929 176.600 0.120 0.000 0.984 94 E CA 0.862 57.328 56.400 0.109 0.000 0.806 94 E CB -0.300 29.460 29.700 0.100 0.000 0.750 94 E HN 0.173 nan 8.360 nan 0.000 0.458 95 V N 1.042 120.989 119.914 0.055 0.000 2.358 95 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 95 V C 2.110 178.265 176.094 0.102 0.000 1.047 95 V CA 1.822 64.162 62.300 0.067 0.000 1.035 95 V CB -0.484 31.389 31.823 0.084 0.000 0.658 95 V HN 0.306 nan 8.190 nan 0.000 0.452 96 Q N -0.199 119.654 119.800 0.089 0.000 2.226 96 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 96 Q C 2.196 178.245 176.000 0.083 0.000 0.975 96 Q CA 1.522 57.373 55.803 0.079 0.000 0.866 96 Q CB -0.285 28.491 28.738 0.064 0.000 0.915 96 Q HN 0.672 nan 8.270 nan 0.000 0.440 97 A N -0.021 122.868 122.820 0.116 0.000 2.208 97 A HA 0.279 4.599 4.320 -0.000 0.000 0.209 97 A C 1.463 179.127 177.584 0.134 0.000 1.161 97 A CA 0.832 52.968 52.037 0.165 0.000 0.782 97 A CB -0.058 19.088 19.000 0.243 0.000 0.816 97 A HN 0.441 nan 8.150 nan 0.000 0.477 98 G N -2.252 106.567 108.800 0.031 0.000 2.131 98 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 98 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 98 G C -0.130 174.476 174.900 -0.491 0.000 0.990 98 G CA 0.095 45.076 45.100 -0.197 0.000 0.671 98 G HN 0.432 nan 8.290 nan 0.000 0.521 99 F N 1.215 121.205 119.950 0.067 0.000 2.531 99 F HA 0.359 4.886 4.527 0.000 0.000 0.333 99 F C 1.587 177.350 175.800 -0.061 0.000 1.292 99 F CA -0.305 57.728 58.000 0.055 0.000 1.184 99 F CB 0.872 39.977 39.000 0.175 0.000 1.426 99 F HN 0.239 nan 8.300 nan 0.000 0.559 100 Q N -0.367 119.393 119.800 -0.066 0.000 2.112 100 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 100 Q C 1.230 177.023 176.000 -0.346 0.000 0.987 100 Q CA 1.923 57.529 55.803 -0.327 0.000 0.858 100 Q CB -0.363 28.085 28.738 -0.484 0.000 0.905 100 Q HN 0.479 nan 8.270 nan 0.000 0.420 101 Q N 0.235 119.844 119.800 -0.318 0.000 2.443 101 Q HA -0.122 4.218 4.340 -0.000 0.000 0.213 101 Q C 0.268 175.973 176.000 -0.491 0.000 0.982 101 Q CA 1.559 57.104 55.803 -0.431 0.000 0.894 101 Q CB -0.074 28.348 28.738 -0.526 0.000 0.947 101 Q HN 0.755 nan 8.270 nan 0.000 0.480 102 H N -1.314 117.763 119.070 0.012 0.000 2.510 102 H HA 0.250 4.806 4.556 -0.000 0.000 0.266 102 H C -0.443 174.860 175.328 -0.041 0.000 1.146 102 H CA -0.282 55.773 56.048 0.011 0.000 0.993 102 H CB 0.532 30.315 29.762 0.034 0.000 1.727 102 H HN 0.059 nan 8.280 nan 0.000 0.590 103 S N 1.491 117.149 115.700 -0.070 0.000 2.506 103 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 103 S C 0.547 175.076 174.600 -0.118 0.000 1.230 103 S CA -0.587 57.539 58.200 -0.124 0.000 1.107 103 S CB -0.009 63.025 63.200 -0.277 0.000 0.942 103 S HN 0.579 nan 8.310 nan 0.000 0.502 104 N N 1.275 119.929 118.700 -0.076 0.000 2.815 104 N HA -0.110 4.630 4.740 -0.000 0.000 0.249 104 N C 0.205 175.667 175.510 -0.080 0.000 1.114 104 N CA 1.396 54.391 53.050 -0.093 0.000 0.717 104 N CB -1.604 36.794 38.487 -0.150 0.000 1.074 104 N HN 1.573 nan 8.380 nan 0.000 0.555 105 G N -0.573 108.220 108.800 -0.011 0.000 2.321 105 G HA2 0.153 4.113 3.960 -0.000 0.000 0.339 105 G HA3 0.153 4.113 3.960 -0.000 0.000 0.339 105 G C -0.588 174.383 174.900 0.119 0.000 1.518 105 G CA -0.374 44.748 45.100 0.036 0.000 0.994 105 G HN 0.228 nan 8.290 nan 0.000 0.668 106 M N 2.153 121.818 119.600 0.108 0.000 2.268 106 M HA 0.436 4.915 4.480 -0.000 0.000 0.349 106 M C 1.220 177.694 176.300 0.290 0.000 1.485 106 M CA 0.340 55.716 55.300 0.127 0.000 1.094 106 M CB -0.417 32.195 32.600 0.020 0.000 1.843 106 M HN 1.059 nan 8.290 nan 0.000 0.460 107 L N 3.512 125.032 121.223 0.495 0.000 4.496 107 L HA -0.308 4.032 4.340 -0.000 0.000 0.419 107 L C 1.245 178.343 176.870 0.380 0.000 1.139 107 L CA 0.400 55.489 54.840 0.414 0.000 0.975 107 L CB -2.182 40.118 42.059 0.401 0.000 2.099 107 L HN 0.919 nan 8.230 nan 0.000 0.818 108 A N 0.028 123.027 122.820 0.297 0.000 2.172 108 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 108 A C 2.092 179.705 177.584 0.048 0.000 1.154 108 A CA 1.687 53.834 52.037 0.183 0.000 0.701 108 A CB -0.433 18.510 19.000 -0.095 0.000 0.789 108 A HN 0.614 nan 8.150 nan 0.000 0.465 109 G N -1.747 107.075 108.800 0.037 0.000 2.448 109 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 109 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 109 G C 0.445 175.386 174.900 0.068 0.000 1.135 109 G CA 0.394 45.461 45.100 -0.055 0.000 0.784 109 G HN 0.586 nan 8.290 nan 0.000 0.543 110 W N 2.459 123.740 121.300 -0.032 0.000 2.422 110 W HA 0.551 5.211 4.660 -0.000 0.000 0.349 110 W C 0.846 177.383 176.519 0.030 0.000 1.062 110 W CA -1.673 55.634 57.345 -0.064 0.000 1.497 110 W CB 0.452 29.844 29.460 -0.113 0.000 1.407 110 W HN -0.047 nan 8.180 nan 0.000 0.393 111 K N 3.813 124.139 120.400 -0.122 0.000 2.214 111 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 111 K C 0.282 176.688 176.600 -0.323 0.000 1.049 111 K CA 0.179 56.360 56.287 -0.177 0.000 0.978 111 K CB -0.129 32.235 32.500 -0.226 0.000 0.842 111 K HN 0.001 nan 8.250 nan 0.000 0.474 112 F N 2.538 122.421 119.950 -0.111 0.000 2.608 112 F HA -0.045 4.481 4.527 -0.000 0.000 0.380 112 F C 0.987 176.634 175.800 -0.254 0.000 1.083 112 F CA 0.273 58.212 58.000 -0.101 0.000 1.266 112 F CB 0.075 39.088 39.000 0.021 0.000 1.076 112 F HN 0.041 nan 8.300 nan 0.000 0.574 113 S N 1.277 116.953 115.700 -0.039 0.000 3.682 113 S HA -0.267 4.203 4.470 -0.000 0.000 0.354 113 S C 0.630 174.925 174.600 -0.509 0.000 1.034 113 S CA 1.036 59.136 58.200 -0.167 0.000 1.084 113 S CB -1.149 62.057 63.200 0.011 0.000 0.903 113 S HN 0.884 nan 8.310 nan 0.000 0.470 114 N N -0.978 117.358 118.700 -0.606 0.000 2.731 114 N HA 0.255 4.994 4.740 -0.000 0.000 0.362 114 N C 0.478 175.581 175.510 -0.678 0.000 0.685 114 N CA 0.221 52.735 53.050 -0.894 0.000 1.685 114 N CB -0.681 36.872 38.487 -1.558 0.000 1.054 114 N HN 0.143 nan 8.380 nan 0.000 1.731 115 F N 1.774 121.507 119.950 -0.361 0.000 2.569 115 F HA 0.368 4.895 4.527 -0.000 0.000 0.295 115 F C 0.771 176.471 175.800 -0.166 0.000 1.115 115 F CA 0.494 58.356 58.000 -0.230 0.000 1.450 115 F CB 0.197 39.067 39.000 -0.216 0.000 1.107 115 F HN 0.186 nan 8.300 nan 0.000 0.563 116 K N -1.691 118.705 120.400 -0.008 0.000 2.533 116 K HA 0.274 4.594 4.320 -0.000 0.000 0.284 116 K C -1.457 175.170 176.600 0.046 0.000 1.025 116 K CA -1.032 55.269 56.287 0.023 0.000 0.900 116 K CB 0.891 33.421 32.500 0.051 0.000 1.519 116 K HN -0.372 nan 8.250 nan 0.000 0.432 117 D N 0.850 121.304 120.400 0.090 0.000 2.472 117 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 117 D C 0.531 176.933 176.300 0.170 0.000 1.141 117 D CA 0.708 54.771 54.000 0.105 0.000 0.875 117 D CB 0.947 41.827 40.800 0.133 0.000 1.192 117 D HN 0.653 nan 8.370 nan 0.000 0.450 118 G N -0.004 108.826 108.800 0.050 0.000 2.516 118 G HA2 0.245 4.205 3.960 -0.000 0.000 0.276 118 G HA3 0.245 4.205 3.960 -0.000 0.000 0.276 118 G C 1.158 175.904 174.900 -0.257 0.000 1.390 118 G CA -0.069 44.975 45.100 -0.093 0.000 1.050 118 G HN 0.384 nan 8.290 nan 0.000 0.519 119 V N -3.180 116.352 119.914 -0.636 0.000 3.623 119 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 119 V C 0.827 176.957 176.094 0.060 0.000 1.248 119 V CA 0.297 62.187 62.300 -0.685 0.000 1.156 119 V CB -0.760 30.363 31.823 -1.168 0.000 0.870 119 V HN 0.313 nan 8.190 nan 0.000 0.453 120 F N 3.015 122.957 119.950 -0.014 0.000 2.859 120 F HA 0.731 5.258 4.527 -0.000 0.000 0.315 120 F C 1.118 177.077 175.800 0.265 0.000 1.207 120 F CA -0.630 57.421 58.000 0.086 0.000 1.370 120 F CB -0.605 38.366 39.000 -0.049 0.000 1.314 120 F HN 0.332 nan 8.300 nan 0.000 0.555 121 G N -0.653 108.525 108.800 0.629 0.000 2.680 121 G HA2 0.302 4.262 3.960 -0.000 0.000 0.290 121 G HA3 0.302 4.262 3.960 -0.000 0.000 0.290 121 G C 0.482 175.684 174.900 0.504 0.000 1.355 121 G CA -0.539 44.942 45.100 0.635 0.000 0.903 121 G HN 0.151 nan 8.290 nan 0.000 0.474 122 E N -1.041 119.335 120.200 0.292 0.000 2.160 122 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 122 E C -0.448 175.819 176.600 -0.555 0.000 0.991 122 E CA 1.387 57.627 56.400 -0.267 0.000 0.810 122 E CB -0.031 29.550 29.700 -0.199 0.000 0.742 122 E HN 0.475 nan 8.360 nan 0.000 0.466 123 Y N -1.313 119.064 120.300 0.128 0.000 2.571 123 Y HA 0.366 4.916 4.550 -0.000 0.000 0.341 123 Y C -0.589 175.421 175.900 0.182 0.000 1.076 123 Y CA -1.542 56.576 58.100 0.031 0.000 1.029 123 Y CB 1.453 39.913 38.460 -0.001 0.000 1.308 123 Y HN -0.133 nan 8.280 nan 0.000 0.461 124 F N -1.424 118.680 119.950 0.255 0.000 2.626 124 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 124 F C -1.204 174.762 175.800 0.277 0.000 1.088 124 F CA -1.330 56.807 58.000 0.230 0.000 0.949 124 F CB 1.353 40.415 39.000 0.103 0.000 1.322 124 F HN 0.562 nan 8.300 nan 0.000 0.461 125 H N 0.697 120.056 119.070 0.482 0.000 2.473 125 H HA 0.751 5.307 4.556 -0.000 0.000 0.327 125 H C -1.581 174.029 175.328 0.469 0.000 1.105 125 H CA -0.607 55.645 56.048 0.339 0.000 1.280 125 H CB 1.568 31.467 29.762 0.228 0.000 1.450 125 H HN 0.657 nan 8.280 nan 0.000 0.492 126 V N 6.812 126.695 119.914 -0.050 0.000 2.407 126 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 126 V C -0.354 175.641 176.094 -0.165 0.000 1.018 126 V CA -1.149 61.203 62.300 0.087 0.000 0.842 126 V CB 1.177 33.092 31.823 0.155 0.000 0.996 126 V HN 0.946 nan 8.190 nan 0.000 0.426 127 N N 3.336 122.051 118.700 0.025 0.000 2.520 127 N HA 0.073 4.813 4.740 -0.000 0.000 0.273 127 N C 0.017 175.579 175.510 0.087 0.000 1.155 127 N CA -0.200 52.902 53.050 0.087 0.000 0.967 127 N CB 1.086 39.651 38.487 0.131 0.000 1.092 127 N HN 0.701 nan 8.380 nan 0.000 0.457 128 D N 0.398 120.874 120.400 0.126 0.000 2.904 128 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 128 D C 1.097 177.482 176.300 0.141 0.000 1.185 128 D CA 0.719 54.822 54.000 0.171 0.000 0.783 128 D CB -0.781 40.136 40.800 0.194 0.000 0.961 128 D HN 0.731 nan 8.370 nan 0.000 0.409 129 A N 2.037 124.914 122.820 0.095 0.000 1.884 129 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 129 A C 1.899 179.539 177.584 0.093 0.000 1.197 129 A CA 2.157 54.198 52.037 0.007 0.000 0.637 129 A CB -0.231 18.774 19.000 0.009 0.000 0.827 129 A HN 0.478 nan 8.150 nan 0.000 0.450 130 D N -1.142 119.431 120.400 0.289 0.000 2.221 130 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 130 D C 1.697 178.136 176.300 0.231 0.000 0.982 130 D CA 1.073 55.303 54.000 0.384 0.000 0.857 130 D CB -0.114 40.831 40.800 0.243 0.000 0.934 130 D HN 0.347 nan 8.370 nan 0.000 0.475 131 M N -0.731 118.940 119.600 0.118 0.000 2.414 131 M HA 0.107 4.586 4.480 -0.000 0.000 0.251 131 M C 0.476 176.814 176.300 0.063 0.000 1.116 131 M CA 0.399 55.669 55.300 -0.052 0.000 1.056 131 M CB 0.319 32.834 32.600 -0.143 0.000 1.388 131 M HN -0.107 nan 8.290 nan 0.000 0.487 132 N N 0.226 119.006 118.700 0.135 0.000 2.197 132 N HA 0.365 5.105 4.740 -0.000 0.000 0.228 132 N C -0.357 175.171 175.510 0.030 0.000 1.212 132 N CA 0.157 53.301 53.050 0.157 0.000 0.883 132 N CB 1.913 40.518 38.487 0.197 0.000 1.107 132 N HN 0.246 nan 8.380 nan 0.000 0.519 133 L N 0.046 121.197 121.223 -0.120 0.000 2.309 133 L HA 0.873 5.213 4.340 -0.000 0.000 0.261 133 L C -0.673 176.147 176.870 -0.083 0.000 1.021 133 L CA -1.014 53.637 54.840 -0.314 0.000 0.823 133 L CB 2.186 43.649 42.059 -0.994 0.000 1.366 133 L HN -0.135 nan 8.230 nan 0.000 0.423 134 A N 1.435 124.262 122.820 0.011 0.000 2.486 134 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 134 A C -1.006 176.715 177.584 0.228 0.000 1.048 134 A CA -0.538 51.627 52.037 0.214 0.000 0.696 134 A CB 1.365 20.440 19.000 0.126 0.000 1.278 134 A HN 0.418 nan 8.150 nan 0.000 0.405 135 I N 2.129 122.875 120.570 0.293 0.000 2.618 135 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 135 I C 0.131 176.314 176.117 0.110 0.000 1.146 135 I CA -0.139 61.288 61.300 0.211 0.000 1.425 135 I CB 0.736 38.826 38.000 0.150 0.000 1.383 135 I HN 0.636 nan 8.210 nan 0.000 0.562 136 L N 10.332 131.607 121.223 0.087 0.000 2.313 136 L HA 0.446 4.786 4.340 -0.000 0.000 0.282 136 L C -2.275 174.616 176.870 0.036 0.000 1.092 136 L CA -1.371 53.500 54.840 0.052 0.000 0.831 136 L CB 0.442 42.529 42.059 0.047 0.000 1.159 136 L HN 0.323 nan 8.230 nan 0.000 0.442 137 P HA 0.019 nan 4.420 nan 0.000 0.265 137 P C 0.275 177.579 177.300 0.006 0.000 1.193 137 P CA 0.011 63.112 63.100 0.002 0.000 0.765 137 P CB 0.541 32.229 31.700 -0.020 0.000 0.823 138 K N 2.909 123.313 120.400 0.006 0.000 2.107 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.211 138 K C 0.605 177.209 176.600 0.007 0.000 1.049 138 K CA 2.350 58.642 56.287 0.009 0.000 0.927 138 K CB -0.206 32.298 32.500 0.007 0.000 0.714 138 K HN 0.558 nan 8.250 nan 0.000 0.452 139 D N -0.623 119.778 120.400 0.002 0.000 2.358 139 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 139 D C 0.397 176.698 176.300 0.002 0.000 1.123 139 D CA -0.075 53.926 54.000 0.002 0.000 0.833 139 D CB -0.099 40.702 40.800 0.001 0.000 0.946 139 D HN 0.146 nan 8.370 nan 0.000 0.505 140 M N 1.438 121.039 119.600 0.002 0.000 2.120 140 M HA 0.326 4.806 4.480 -0.000 0.000 0.354 140 M C -2.467 173.837 176.300 0.007 0.000 1.287 140 M CA -1.901 53.401 55.300 0.002 0.000 1.103 140 M CB 1.019 33.618 32.600 -0.001 0.000 1.623 140 M HN -0.281 nan 8.290 nan 0.000 0.471 141 P HA -0.001 nan 4.420 nan 0.000 0.263 141 P C 0.415 177.718 177.300 0.006 0.000 1.195 141 P CA 0.090 63.195 63.100 0.008 0.000 0.762 141 P CB 0.495 32.200 31.700 0.007 0.000 0.799 142 L N 2.542 123.768 121.223 0.005 0.000 2.013 142 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 142 L C 1.952 178.818 176.870 -0.006 0.000 1.073 142 L CA 1.835 56.676 54.840 0.002 0.000 0.753 142 L CB -0.776 41.282 42.059 -0.002 0.000 0.890 142 L HN 0.398 nan 8.230 nan 0.000 0.432 143 E N 0.275 120.465 120.200 -0.016 0.000 2.085 143 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 143 E C 1.786 178.381 176.600 -0.008 0.000 0.994 143 E CA 1.681 58.069 56.400 -0.020 0.000 0.801 143 E CB -0.476 29.206 29.700 -0.030 0.000 0.743 143 E HN 0.571 nan 8.360 nan 0.000 0.453 144 N N 0.456 119.155 118.700 -0.001 0.000 2.106 144 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 144 N C 1.894 177.403 175.510 -0.002 0.000 1.029 144 N CA 0.808 53.862 53.050 0.006 0.000 0.848 144 N CB -0.214 38.282 38.487 0.015 0.000 1.007 144 N HN 0.184 nan 8.380 nan 0.000 0.423 145 A N 1.159 123.978 122.820 -0.000 0.000 1.908 145 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 145 A C 2.399 179.980 177.584 -0.004 0.000 1.181 145 A CA 1.265 53.302 52.037 -0.000 0.000 0.627 145 A CB -0.834 18.172 19.000 0.010 0.000 0.818 145 A HN 0.113 nan 8.150 nan 0.000 0.445 146 V N 0.007 119.918 119.914 -0.004 0.000 2.490 146 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 146 V C 2.532 178.612 176.094 -0.023 0.000 1.061 146 V CA 1.810 64.104 62.300 -0.010 0.000 1.064 146 V CB -0.741 31.077 31.823 -0.007 0.000 0.670 146 V HN 0.510 nan 8.190 nan 0.000 0.461 147 M N -0.825 118.760 119.600 -0.025 0.000 2.374 147 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 147 M C 2.088 178.347 176.300 -0.069 0.000 1.067 147 M CA 1.598 56.873 55.300 -0.040 0.000 1.103 147 M CB -0.946 31.637 32.600 -0.029 0.000 1.402 147 M HN 0.334 nan 8.290 nan 0.000 0.444 148 I N 0.207 120.739 120.570 -0.064 0.000 2.202 148 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 148 I C 2.524 178.605 176.117 -0.060 0.000 1.091 148 I CA 1.761 63.010 61.300 -0.086 0.000 1.368 148 I CB -0.888 37.079 38.000 -0.055 0.000 1.058 148 I HN 0.369 nan 8.210 nan 0.000 0.410 149 T N -1.808 112.733 114.554 -0.022 0.000 2.714 149 T HA -0.307 4.043 4.350 -0.000 0.000 0.268 149 T C 1.424 176.136 174.700 0.020 0.000 1.036 149 T CA 2.383 64.490 62.100 0.013 0.000 1.148 149 T CB -0.160 68.720 68.868 0.020 0.000 0.856 149 T HN 0.427 nan 8.240 nan 0.000 0.462 150 D N -1.092 119.304 120.400 -0.007 0.000 2.618 150 D HA 0.192 4.832 4.640 -0.000 0.000 0.278 150 D C 2.006 178.282 176.300 -0.040 0.000 1.203 150 D CA 0.037 54.035 54.000 -0.003 0.000 1.073 150 D CB -0.273 40.566 40.800 0.065 0.000 1.632 150 D HN 0.080 nan 8.370 nan 0.000 0.473 151 M N 0.628 120.198 119.600 -0.049 0.000 2.082 151 M HA -0.125 4.355 4.480 -0.000 0.000 0.258 151 M C 2.413 178.648 176.300 -0.108 0.000 1.071 151 M CA 1.529 56.791 55.300 -0.062 0.000 1.103 151 M CB -1.264 31.301 32.600 -0.059 0.000 1.307 151 M HN 0.268 nan 8.290 nan 0.000 0.409 152 M N -0.710 118.773 119.600 -0.195 0.000 2.067 152 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 152 M C 2.321 178.398 176.300 -0.371 0.000 1.069 152 M CA 2.249 57.294 55.300 -0.425 0.000 1.117 152 M CB -0.356 31.935 32.600 -0.515 0.000 1.334 152 M HN 0.369 nan 8.290 nan 0.000 0.407 153 T N -0.430 114.007 114.554 -0.194 0.000 2.759 153 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 153 T C 1.472 176.198 174.700 0.044 0.000 1.042 153 T CA 2.188 64.248 62.100 -0.065 0.000 1.140 153 T CB -0.285 68.554 68.868 -0.047 0.000 0.864 153 T HN 0.549 nan 8.240 nan 0.000 0.455 154 T N 0.286 114.855 114.554 0.025 0.000 2.732 154 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 154 T C 2.057 176.849 174.700 0.153 0.000 1.040 154 T CA 1.193 63.344 62.100 0.085 0.000 1.145 154 T CB -1.025 67.856 68.868 0.021 0.000 0.866 154 T HN 0.504 nan 8.240 nan 0.000 0.427 155 G N 1.010 109.884 108.800 0.123 0.000 2.446 155 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 155 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 155 G C 1.273 176.362 174.900 0.316 0.000 1.168 155 G CA 0.558 45.765 45.100 0.180 0.000 0.771 155 G HN 0.364 nan 8.290 nan 0.000 0.551 156 F N 0.380 120.350 119.950 0.034 0.000 2.171 156 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 156 F C 2.314 178.170 175.800 0.094 0.000 1.090 156 F CA 0.784 58.813 58.000 0.048 0.000 1.293 156 F CB -1.062 37.967 39.000 0.049 0.000 1.013 156 F HN 0.320 nan 8.300 nan 0.000 0.486 157 H N -0.422 118.774 119.070 0.209 0.000 2.421 157 H HA -0.101 4.454 4.556 -0.000 0.000 0.298 157 H C 2.367 177.752 175.328 0.095 0.000 1.087 157 H CA 1.032 57.155 56.048 0.126 0.000 1.330 157 H CB -0.199 29.621 29.762 0.097 0.000 1.388 157 H HN 0.322 nan 8.280 nan 0.000 0.526 158 G N 0.129 108.970 108.800 0.068 0.000 2.418 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 158 G C 1.893 176.775 174.900 -0.031 0.000 1.158 158 G CA 0.783 45.877 45.100 -0.010 0.000 0.771 158 G HN 0.501 nan 8.290 nan 0.000 0.545 159 A N 0.791 123.607 122.820 -0.007 0.000 1.930 159 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 159 A C 2.158 179.714 177.584 -0.047 0.000 1.175 159 A CA 1.885 53.895 52.037 -0.045 0.000 0.627 159 A CB -0.309 18.629 19.000 -0.102 0.000 0.815 159 A HN 0.473 nan 8.150 nan 0.000 0.443 160 E N -0.052 120.129 120.200 -0.032 0.000 2.028 160 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 160 E C 1.909 178.477 176.600 -0.053 0.000 0.988 160 E CA 1.119 57.507 56.400 -0.019 0.000 0.799 160 E CB -0.305 29.428 29.700 0.056 0.000 0.755 160 E HN 0.592 nan 8.360 nan 0.000 0.447 161 L N 0.692 121.831 121.223 -0.140 0.000 2.131 161 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 161 L C 2.477 179.319 176.870 -0.046 0.000 1.092 161 L CA 0.751 55.518 54.840 -0.121 0.000 0.759 161 L CB -0.436 41.496 42.059 -0.211 0.000 0.903 161 L HN 0.155 nan 8.230 nan 0.000 0.435 162 A N -0.870 121.925 122.820 -0.041 0.000 2.172 162 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 162 A C 0.919 178.500 177.584 -0.005 0.000 1.154 162 A CA 0.974 53.002 52.037 -0.015 0.000 0.701 162 A CB -0.441 18.549 19.000 -0.016 0.000 0.789 162 A HN 0.545 nan 8.150 nan 0.000 0.465 163 D N -1.007 119.388 120.400 -0.008 0.000 2.735 163 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 163 D C -0.303 175.996 176.300 -0.003 0.000 1.175 163 D CA 0.503 54.504 54.000 0.000 0.000 0.683 163 D CB -1.789 39.020 40.800 0.014 0.000 1.008 163 D HN 0.535 nan 8.370 nan 0.000 0.416 164 I N 0.606 121.168 120.570 -0.014 0.000 2.692 164 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 164 I C 1.275 177.382 176.117 -0.015 0.000 1.159 164 I CA 0.234 61.524 61.300 -0.017 0.000 1.423 164 I CB 0.655 38.636 38.000 -0.031 0.000 1.380 164 I HN 0.145 nan 8.210 nan 0.000 0.580 165 Q N 4.225 124.017 119.800 -0.013 0.000 2.241 165 Q HA 0.469 4.809 4.340 -0.000 0.000 0.262 165 Q C -0.568 175.423 176.000 -0.015 0.000 1.014 165 Q CA -0.668 55.128 55.803 -0.012 0.000 0.885 165 Q CB 1.490 30.223 28.738 -0.007 0.000 1.311 165 Q HN 0.400 nan 8.270 nan 0.000 0.461 166 M N 1.897 121.488 119.600 -0.015 0.000 2.612 166 M HA 0.161 4.640 4.480 -0.000 0.000 0.336 166 M C 0.528 176.820 176.300 -0.014 0.000 1.699 166 M CA 1.089 56.379 55.300 -0.016 0.000 1.284 166 M CB -0.898 31.693 32.600 -0.015 0.000 1.957 166 M HN 0.967 nan 8.290 nan 0.000 0.456 167 G N 2.522 111.313 108.800 -0.016 0.000 2.201 167 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 167 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 167 G C 0.230 175.123 174.900 -0.012 0.000 0.994 167 G CA -0.111 44.981 45.100 -0.013 0.000 0.644 167 G HN 0.585 nan 8.290 nan 0.000 0.508 168 S N 1.117 116.810 115.700 -0.012 0.000 2.558 168 S HA 0.469 4.938 4.470 -0.000 0.000 0.288 168 S C 0.881 175.476 174.600 -0.009 0.000 1.318 168 S CA 0.527 58.722 58.200 -0.009 0.000 1.056 168 S CB 1.104 64.299 63.200 -0.009 0.000 0.853 168 S HN 1.464 nan 8.310 nan 0.000 0.505 169 S N 1.789 117.485 115.700 -0.005 0.000 2.537 169 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 169 S C -0.466 174.132 174.600 -0.004 0.000 1.272 169 S CA -0.766 57.431 58.200 -0.005 0.000 1.050 169 S CB 0.758 63.956 63.200 -0.003 0.000 0.961 169 S HN 0.408 nan 8.310 nan 0.000 0.496 170 V N 2.850 122.761 119.914 -0.006 0.000 2.709 170 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 170 V C -0.624 175.467 176.094 -0.004 0.000 1.062 170 V CA -0.794 61.504 62.300 -0.004 0.000 0.901 170 V CB 2.054 33.872 31.823 -0.008 0.000 1.003 170 V HN 0.842 nan 8.190 nan 0.000 0.425 171 V N 4.500 124.413 119.914 -0.003 0.000 2.448 171 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 171 V C -0.414 175.680 176.094 -0.001 0.000 1.025 171 V CA -0.541 61.754 62.300 -0.008 0.000 0.859 171 V CB 2.066 33.880 31.823 -0.015 0.000 0.988 171 V HN 0.625 nan 8.190 nan 0.000 0.431 172 V N 6.743 126.658 119.914 0.001 0.000 2.334 172 V HA 0.449 4.569 4.120 -0.000 0.000 0.281 172 V C -0.000 176.102 176.094 0.013 0.000 1.016 172 V CA -0.377 61.932 62.300 0.014 0.000 0.832 172 V CB 1.432 33.269 31.823 0.024 0.000 0.999 172 V HN 0.667 nan 8.190 nan 0.000 0.439 173 I N 4.838 125.422 120.570 0.024 0.000 2.322 173 I HA 0.608 4.777 4.170 -0.000 0.000 0.292 173 I C 0.890 177.044 176.117 0.063 0.000 1.060 173 I CA 0.202 61.525 61.300 0.038 0.000 1.309 173 I CB 0.839 38.874 38.000 0.060 0.000 1.415 173 I HN 0.863 nan 8.210 nan 0.000 0.492 174 G N 6.731 115.575 108.800 0.073 0.000 3.380 174 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 174 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 174 G C -0.309 174.629 174.900 0.064 0.000 1.136 174 G CA -0.637 44.510 45.100 0.079 0.000 1.011 174 G HN 0.874 nan 8.290 nan 0.000 0.471 175 I N 1.044 121.656 120.570 0.069 0.000 3.801 175 I HA 0.544 4.714 4.170 -0.000 0.000 0.338 175 I C 1.003 177.165 176.117 0.076 0.000 1.513 175 I CA -0.162 61.182 61.300 0.073 0.000 1.197 175 I CB -0.005 38.041 38.000 0.077 0.000 1.300 175 I HN 0.555 nan 8.210 nan 0.000 0.433 176 G N 0.677 109.514 108.800 0.062 0.000 2.535 176 G HA2 0.455 4.415 3.960 -0.000 0.000 0.282 176 G HA3 0.455 4.415 3.960 -0.000 0.000 0.282 176 G C 1.016 175.948 174.900 0.052 0.000 1.350 176 G CA 0.003 45.136 45.100 0.054 0.000 1.039 176 G HN 0.366 nan 8.290 nan 0.000 0.509 177 A N -1.182 121.662 122.820 0.041 0.000 1.896 177 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 177 A C 2.577 180.167 177.584 0.010 0.000 1.206 177 A CA 2.578 54.633 52.037 0.030 0.000 0.647 177 A CB -0.996 18.013 19.000 0.014 0.000 0.828 177 A HN 0.621 nan 8.150 nan 0.000 0.455 178 V N -0.267 119.652 119.914 0.009 0.000 2.343 178 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 178 V C 2.811 178.921 176.094 0.026 0.000 1.051 178 V CA 2.075 64.381 62.300 0.011 0.000 1.036 178 V CB -1.500 30.329 31.823 0.010 0.000 0.654 178 V HN 0.667 nan 8.190 nan 0.000 0.451 179 G N -0.361 108.459 108.800 0.034 0.000 2.422 179 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 179 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 179 G C 1.583 176.510 174.900 0.045 0.000 1.146 179 G CA 0.820 45.946 45.100 0.043 0.000 0.769 179 G HN 0.468 nan 8.290 nan 0.000 0.547 180 L N -0.062 121.188 121.223 0.045 0.000 2.083 180 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 180 L C 2.992 179.788 176.870 -0.123 0.000 1.083 180 L CA 0.717 55.584 54.840 0.045 0.000 0.752 180 L CB -0.303 41.827 42.059 0.118 0.000 0.899 180 L HN 0.157 nan 8.230 nan 0.000 0.433 181 M N -0.579 118.961 119.600 -0.100 0.000 2.319 181 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 181 M C 2.310 178.684 176.300 0.124 0.000 1.068 181 M CA 1.378 56.663 55.300 -0.026 0.000 1.118 181 M CB -1.435 31.160 32.600 -0.009 0.000 1.395 181 M HN 0.278 nan 8.290 nan 0.000 0.435 182 G N 0.293 109.135 108.800 0.070 0.000 2.408 182 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 182 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 182 G C 1.666 176.576 174.900 0.017 0.000 1.150 182 G CA 0.335 45.471 45.100 0.060 0.000 0.776 182 G HN 0.413 nan 8.290 nan 0.000 0.542 183 I N 1.279 121.864 120.570 0.025 0.000 2.202 183 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 183 I C 3.299 179.423 176.117 0.011 0.000 1.091 183 I CA 0.958 62.277 61.300 0.033 0.000 1.368 183 I CB -0.228 37.828 38.000 0.092 0.000 1.058 183 I HN 0.239 nan 8.210 nan 0.000 0.410 184 A N 0.950 123.773 122.820 0.004 0.000 1.902 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 184 A C 2.425 179.893 177.584 -0.194 0.000 1.181 184 A CA 1.991 54.030 52.037 0.002 0.000 0.623 184 A CB -1.441 17.558 19.000 -0.001 0.000 0.818 184 A HN 0.470 nan 8.150 nan 0.000 0.443 185 G N -0.663 107.933 108.800 -0.340 0.000 2.402 185 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 185 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 185 G C 1.741 176.423 174.900 -0.364 0.000 1.162 185 G CA 1.405 46.051 45.100 -0.755 0.000 0.777 185 G HN 0.787 nan 8.290 nan 0.000 0.539 186 A N 0.869 123.581 122.820 -0.180 0.000 1.883 186 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 186 A C 2.214 179.736 177.584 -0.104 0.000 1.186 186 A CA 2.185 54.157 52.037 -0.109 0.000 0.624 186 A CB -0.477 18.491 19.000 -0.054 0.000 0.822 186 A HN 0.400 nan 8.150 nan 0.000 0.444 187 K N -0.298 120.046 120.400 -0.093 0.000 2.097 187 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 187 K C 1.495 178.038 176.600 -0.095 0.000 1.049 187 K CA 1.277 57.521 56.287 -0.072 0.000 0.933 187 K CB -0.292 32.181 32.500 -0.045 0.000 0.717 187 K HN 0.479 nan 8.250 nan 0.000 0.442 188 L N 0.779 121.908 121.223 -0.157 0.000 2.610 188 L HA 0.004 4.344 4.340 -0.000 0.000 0.232 188 L C 1.505 178.290 176.870 -0.143 0.000 1.149 188 L CA 0.143 54.885 54.840 -0.164 0.000 0.872 188 L CB 0.017 41.914 42.059 -0.269 0.000 0.992 188 L HN 0.065 nan 8.230 nan 0.000 0.447 189 R N -0.275 120.149 120.500 -0.127 0.000 2.472 189 R HA 0.270 4.610 4.340 -0.000 0.000 0.279 189 R C 1.109 177.373 176.300 -0.059 0.000 0.953 189 R CA 0.583 56.629 56.100 -0.090 0.000 1.088 189 R CB 0.717 30.962 30.300 -0.092 0.000 1.197 189 R HN 0.260 nan 8.270 nan 0.000 0.536 190 G N 0.785 109.552 108.800 -0.056 0.000 2.141 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 190 G C 0.325 175.205 174.900 -0.034 0.000 0.984 190 G CA 0.095 45.171 45.100 -0.039 0.000 0.660 190 G HN 0.514 nan 8.290 nan 0.000 0.525 191 A N -0.041 122.756 122.820 -0.039 0.000 2.498 191 A HA 0.655 4.975 4.320 -0.000 0.000 0.239 191 A C 1.592 179.161 177.584 -0.024 0.000 1.068 191 A CA 1.429 53.448 52.037 -0.030 0.000 0.766 191 A CB 0.384 19.365 19.000 -0.032 0.000 1.003 191 A HN 1.520 nan 8.150 nan 0.000 0.497 192 G N 1.044 109.833 108.800 -0.018 0.000 2.632 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.220 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.220 192 G C 0.783 175.674 174.900 -0.014 0.000 1.439 192 G CA 0.089 45.180 45.100 -0.016 0.000 0.934 192 G HN 0.840 nan 8.290 nan 0.000 0.536 193 R N 0.267 120.760 120.500 -0.011 0.000 2.340 193 R HA 0.478 4.818 4.340 -0.000 0.000 0.300 193 R C -0.982 175.313 176.300 -0.008 0.000 1.069 193 R CA -0.147 55.947 56.100 -0.009 0.000 0.984 193 R CB 0.243 30.539 30.300 -0.008 0.000 1.003 193 R HN 0.218 nan 8.270 nan 0.000 0.459 194 I N 6.813 127.379 120.570 -0.006 0.000 2.439 194 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 194 I C -0.452 175.665 176.117 -0.000 0.000 1.023 194 I CA -0.607 60.692 61.300 -0.002 0.000 1.100 194 I CB 1.811 39.813 38.000 0.003 0.000 1.238 194 I HN 0.517 nan 8.210 nan 0.000 0.445 195 I N 5.564 126.130 120.570 -0.006 0.000 2.312 195 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 195 I C 0.804 176.913 176.117 -0.012 0.000 1.008 195 I CA -0.267 61.025 61.300 -0.013 0.000 1.226 195 I CB 1.374 39.359 38.000 -0.025 0.000 1.371 195 I HN 0.595 nan 8.210 nan 0.000 0.468 196 G N 5.631 114.428 108.800 -0.005 0.000 2.348 196 G HA2 0.542 4.502 3.960 -0.000 0.000 0.312 196 G HA3 0.542 4.502 3.960 -0.000 0.000 0.312 196 G C -0.652 174.232 174.900 -0.027 0.000 1.126 196 G CA -0.318 44.783 45.100 0.003 0.000 0.865 196 G HN 0.349 nan 8.290 nan 0.000 0.474 197 V N 1.802 121.693 119.914 -0.037 0.000 2.334 197 V HA 0.877 4.997 4.120 -0.000 0.000 0.281 197 V C 0.670 176.751 176.094 -0.023 0.000 1.016 197 V CA 0.390 62.632 62.300 -0.096 0.000 0.832 197 V CB 0.534 32.249 31.823 -0.179 0.000 0.999 197 V HN 1.284 nan 8.190 nan 0.000 0.439 198 G N 3.009 111.802 108.800 -0.012 0.000 2.356 198 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 198 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 198 G C -0.041 174.892 174.900 0.055 0.000 1.423 198 G CA 0.240 45.377 45.100 0.062 0.000 0.806 198 G HN 0.748 nan 8.290 nan 0.000 0.527 199 S N -1.300 114.444 115.700 0.074 0.000 2.663 199 S HA 0.238 4.708 4.470 -0.000 0.000 0.247 199 S C 0.661 175.291 174.600 0.050 0.000 1.074 199 S CA -0.289 57.947 58.200 0.060 0.000 0.955 199 S CB 0.206 63.451 63.200 0.075 0.000 0.901 199 S HN 0.603 nan 8.310 nan 0.000 0.505 200 R N 2.794 123.325 120.500 0.053 0.000 2.513 200 R HA 0.113 4.453 4.340 -0.000 0.000 0.333 200 R C -1.967 174.357 176.300 0.040 0.000 0.925 200 R CA -0.743 55.383 56.100 0.045 0.000 1.072 200 R CB -0.435 29.893 30.300 0.047 0.000 0.914 200 R HN 0.256 nan 8.270 nan 0.000 0.408 201 P HA -0.249 nan 4.420 nan 0.000 0.217 201 P C 1.339 178.654 177.300 0.025 0.000 1.162 201 P CA 1.101 64.217 63.100 0.025 0.000 0.901 201 P CB 0.065 31.777 31.700 0.019 0.000 0.793 202 I N -1.134 119.451 120.570 0.025 0.000 2.286 202 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 202 I C 1.899 178.038 176.117 0.037 0.000 1.115 202 I CA 1.540 62.852 61.300 0.021 0.000 1.392 202 I CB -0.820 37.194 38.000 0.023 0.000 1.065 202 I HN -0.003 nan 8.210 nan 0.000 0.418 203 C N -1.032 118.299 119.300 0.052 0.000 2.457 203 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 203 C C 2.808 177.846 174.990 0.079 0.000 1.309 203 C CA 0.696 59.759 59.018 0.074 0.000 1.735 203 C CB -0.888 26.896 27.740 0.072 0.000 1.992 203 C HN 0.403 nan 8.230 nan 0.000 0.493 204 V N 1.136 121.085 119.914 0.059 0.000 2.295 204 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 204 V C 2.582 178.710 176.094 0.057 0.000 1.049 204 V CA 1.901 64.233 62.300 0.054 0.000 1.024 204 V CB -0.618 31.227 31.823 0.038 0.000 0.648 204 V HN 0.486 nan 8.190 nan 0.000 0.447 205 E N 0.339 120.564 120.200 0.042 0.000 2.077 205 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 205 E C 2.356 178.988 176.600 0.053 0.000 0.989 205 E CA 1.553 57.974 56.400 0.034 0.000 0.800 205 E CB -0.633 29.068 29.700 0.003 0.000 0.746 205 E HN 0.571 nan 8.360 nan 0.000 0.452 206 A N 1.460 124.313 122.820 0.055 0.000 1.902 206 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 206 A C 2.431 180.138 177.584 0.206 0.000 1.181 206 A CA 2.104 54.189 52.037 0.080 0.000 0.623 206 A CB -0.605 18.482 19.000 0.145 0.000 0.818 206 A HN 0.267 nan 8.150 nan 0.000 0.443 207 A N 0.004 122.944 122.820 0.199 0.000 1.883 207 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 207 A C 2.113 179.794 177.584 0.162 0.000 1.186 207 A CA 1.931 54.092 52.037 0.208 0.000 0.624 207 A CB -0.479 18.599 19.000 0.130 0.000 0.822 207 A HN 0.558 nan 8.150 nan 0.000 0.444 208 K N -1.580 118.886 120.400 0.110 0.000 2.057 208 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 208 K C 1.791 178.427 176.600 0.062 0.000 1.049 208 K CA 1.560 57.891 56.287 0.073 0.000 0.931 208 K CB -0.370 32.165 32.500 0.058 0.000 0.714 208 K HN 0.507 nan 8.250 nan 0.000 0.440 209 F N 0.634 120.531 119.950 -0.088 0.000 2.126 209 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 209 F C 1.641 177.337 175.800 -0.174 0.000 1.096 209 F CA 1.457 59.344 58.000 -0.188 0.000 1.255 209 F CB -0.186 38.601 39.000 -0.354 0.000 0.997 209 F HN -0.010 nan 8.300 nan 0.000 0.479 210 Y N 0.125 120.452 120.300 0.045 0.000 2.561 210 Y HA 0.217 4.767 4.550 -0.000 0.000 0.291 210 Y C 2.078 177.931 175.900 -0.078 0.000 1.141 210 Y CA 0.624 58.703 58.100 -0.035 0.000 1.303 210 Y CB -0.200 38.332 38.460 0.120 0.000 1.015 210 Y HN 0.269 nan 8.280 nan 0.000 0.547 211 G N -1.590 107.240 108.800 0.050 0.000 2.613 211 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.199 211 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.199 211 G C 0.170 175.084 174.900 0.023 0.000 0.991 211 G CA -0.451 44.657 45.100 0.013 0.000 0.756 211 G HN 0.444 nan 8.290 nan 0.000 0.515 212 A N 1.418 124.268 122.820 0.051 0.000 2.522 212 A HA 0.542 4.862 4.320 -0.000 0.000 0.256 212 A C 1.645 179.240 177.584 0.018 0.000 1.086 212 A CA 1.624 53.683 52.037 0.037 0.000 0.763 212 A CB 0.123 19.156 19.000 0.054 0.000 1.024 212 A HN 1.276 nan 8.150 nan 0.000 0.502 213 T N -0.285 114.274 114.554 0.007 0.000 3.054 213 T HA 0.167 4.517 4.350 -0.000 0.000 0.259 213 T C 0.057 174.757 174.700 0.001 0.000 1.092 213 T CA 1.130 63.231 62.100 0.001 0.000 1.121 213 T CB -0.264 68.602 68.868 -0.004 0.000 0.912 213 T HN 0.630 nan 8.240 nan 0.000 0.489 214 D N -0.009 120.392 120.400 0.001 0.000 2.756 214 D HA 0.590 5.230 4.640 -0.000 0.000 0.226 214 D C -1.306 174.991 176.300 -0.005 0.000 1.186 214 D CA -0.666 53.331 54.000 -0.004 0.000 0.845 214 D CB 1.793 42.586 40.800 -0.011 0.000 1.610 214 D HN 0.006 nan 8.370 nan 0.000 0.465 215 I N 1.909 122.474 120.570 -0.009 0.000 2.466 215 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 215 I C -0.893 175.204 176.117 -0.033 0.000 1.026 215 I CA -0.483 60.809 61.300 -0.013 0.000 1.078 215 I CB 1.388 39.390 38.000 0.003 0.000 1.249 215 I HN 0.341 nan 8.210 nan 0.000 0.429 216 L N 5.629 126.814 121.223 -0.062 0.000 2.346 216 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 216 L C -0.188 176.605 176.870 -0.127 0.000 1.006 216 L CA -0.618 54.162 54.840 -0.100 0.000 0.817 216 L CB 2.151 44.123 42.059 -0.146 0.000 1.272 216 L HN 0.498 nan 8.230 nan 0.000 0.421 217 N N 1.014 119.656 118.700 -0.097 0.000 2.342 217 N HA 0.216 4.956 4.740 -0.000 0.000 0.293 217 N C 0.283 175.764 175.510 -0.048 0.000 1.026 217 N CA -0.359 52.660 53.050 -0.051 0.000 0.857 217 N CB 1.284 39.777 38.487 0.010 0.000 1.256 217 N HN 0.350 nan 8.380 nan 0.000 0.484 218 Y N 2.310 122.608 120.300 -0.003 0.000 2.207 218 Y HA -0.101 4.449 4.550 -0.000 0.000 0.287 218 Y C 1.761 177.667 175.900 0.009 0.000 1.156 218 Y CA 1.366 59.463 58.100 -0.005 0.000 1.182 218 Y CB 0.091 38.550 38.460 -0.002 0.000 0.979 218 Y HN 0.544 nan 8.280 nan 0.000 0.521 219 K N 0.615 121.119 120.400 0.174 0.000 2.444 219 K HA -0.172 4.147 4.320 -0.000 0.000 0.200 219 K C 0.144 176.789 176.600 0.075 0.000 1.045 219 K CA 1.464 57.814 56.287 0.104 0.000 0.934 219 K CB -0.474 32.072 32.500 0.076 0.000 0.756 219 K HN 0.622 nan 8.250 nan 0.000 0.477 220 N N -0.960 117.779 118.700 0.066 0.000 2.588 220 N HA 0.198 4.938 4.740 -0.000 0.000 0.298 220 N C -0.326 175.212 175.510 0.046 0.000 1.718 220 N CA -0.275 52.804 53.050 0.047 0.000 0.888 220 N CB 1.289 39.793 38.487 0.029 0.000 1.389 220 N HN 0.080 nan 8.380 nan 0.000 0.491 221 G N 0.621 109.465 108.800 0.072 0.000 2.317 221 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.445 221 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.445 221 G C -1.805 173.165 174.900 0.117 0.000 1.486 221 G CA -1.111 44.038 45.100 0.083 0.000 0.991 221 G HN 0.456 nan 8.290 nan 0.000 0.660 222 H N 1.156 120.259 119.070 0.055 0.000 2.899 222 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 222 H C 1.882 177.232 175.328 0.037 0.000 1.042 222 H CA 0.406 56.499 56.048 0.075 0.000 1.479 222 H CB 0.619 30.417 29.762 0.059 0.000 1.493 222 H HN 0.593 nan 8.280 nan 0.000 0.534 223 I N 4.437 124.771 120.570 -0.393 0.000 2.181 223 I HA -0.357 3.813 4.170 -0.000 0.000 0.247 223 I C 1.229 177.198 176.117 -0.245 0.000 1.081 223 I CA 1.574 62.656 61.300 -0.363 0.000 1.340 223 I CB 0.004 37.733 38.000 -0.453 0.000 1.036 223 I HN 0.554 nan 8.210 nan 0.000 0.417 224 V N 0.952 120.698 119.914 -0.279 0.000 2.343 224 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 224 V C 2.128 178.254 176.094 0.054 0.000 1.051 224 V CA 2.228 64.517 62.300 -0.018 0.000 1.036 224 V CB -0.844 31.073 31.823 0.158 0.000 0.654 224 V HN 0.458 nan 8.190 nan 0.000 0.451 225 D N -0.342 120.131 120.400 0.121 0.000 2.144 225 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 225 D C 2.342 178.663 176.300 0.035 0.000 0.984 225 D CA 1.223 55.278 54.000 0.092 0.000 0.834 225 D CB -0.161 40.712 40.800 0.121 0.000 0.955 225 D HN 0.549 nan 8.370 nan 0.000 0.465 226 Q N 0.319 120.121 119.800 0.004 0.000 2.084 226 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 226 Q C 2.486 178.471 176.000 -0.024 0.000 0.978 226 Q CA 0.818 56.610 55.803 -0.020 0.000 0.844 226 Q CB 0.025 28.730 28.738 -0.055 0.000 0.898 226 Q HN 0.153 nan 8.270 nan 0.000 0.426 227 V N 0.636 120.529 119.914 -0.035 0.000 2.343 227 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 227 V C 2.195 178.285 176.094 -0.006 0.000 1.051 227 V CA 1.557 63.840 62.300 -0.028 0.000 1.036 227 V CB -0.397 31.406 31.823 -0.033 0.000 0.654 227 V HN 0.336 nan 8.190 nan 0.000 0.451 228 M N 0.044 119.649 119.600 0.008 0.000 2.086 228 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 228 M C 2.124 178.431 176.300 0.012 0.000 1.067 228 M CA 1.791 57.101 55.300 0.017 0.000 1.116 228 M CB -0.779 31.840 32.600 0.031 0.000 1.348 228 M HN 0.222 nan 8.290 nan 0.000 0.407 229 K N -0.376 120.030 120.400 0.011 0.000 2.032 229 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 229 K C 1.859 178.460 176.600 0.003 0.000 1.048 229 K CA 1.419 57.711 56.287 0.008 0.000 0.927 229 K CB -0.294 32.211 32.500 0.008 0.000 0.712 229 K HN 0.351 nan 8.250 nan 0.000 0.441 230 L N 0.539 121.761 121.223 -0.002 0.000 2.131 230 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 230 L C 2.102 178.971 176.870 -0.003 0.000 1.092 230 L CA 1.711 56.548 54.840 -0.005 0.000 0.759 230 L CB -0.518 41.534 42.059 -0.011 0.000 0.903 230 L HN 0.423 nan 8.230 nan 0.000 0.435 231 T N -4.471 110.082 114.554 -0.001 0.000 3.163 231 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 231 T C 0.751 175.453 174.700 0.004 0.000 1.056 231 T CA 0.038 62.138 62.100 0.001 0.000 0.947 231 T CB -0.391 68.479 68.868 0.002 0.000 1.016 231 T HN 0.348 nan 8.240 nan 0.000 0.554 232 N N 0.939 119.641 118.700 0.005 0.000 2.738 232 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 232 N C 1.084 176.599 175.510 0.008 0.000 1.047 232 N CA 1.136 54.189 53.050 0.006 0.000 0.707 232 N CB -1.496 36.993 38.487 0.004 0.000 0.937 232 N HN 0.933 nan 8.380 nan 0.000 0.545 233 G N -0.779 108.027 108.800 0.011 0.000 2.196 233 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.268 233 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.268 233 G C 0.973 175.882 174.900 0.015 0.000 0.975 233 G CA 1.063 46.172 45.100 0.015 0.000 0.648 233 G HN 0.631 nan 8.290 nan 0.000 0.538 234 K N 0.086 120.493 120.400 0.011 0.000 2.243 234 K HA 0.409 4.729 4.320 -0.000 0.000 0.201 234 K C 1.687 178.296 176.600 0.014 0.000 1.051 234 K CA 0.656 56.950 56.287 0.011 0.000 0.970 234 K CB 0.025 32.529 32.500 0.007 0.000 0.755 234 K HN 1.475 nan 8.250 nan 0.000 0.465 235 G N 0.908 109.717 108.800 0.015 0.000 2.698 235 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 235 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 235 G C -0.531 174.377 174.900 0.013 0.000 1.345 235 G CA -0.475 44.636 45.100 0.018 0.000 0.871 235 G HN 0.280 nan 8.290 nan 0.000 0.540 236 V N -3.012 116.911 119.914 0.015 0.000 2.864 236 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 236 V C 0.898 177.002 176.094 0.017 0.000 1.073 236 V CA 0.257 62.564 62.300 0.011 0.000 0.956 236 V CB 1.980 33.807 31.823 0.006 0.000 1.023 236 V HN 0.717 nan 8.190 nan 0.000 0.435 237 D N 1.059 121.466 120.400 0.012 0.000 2.117 237 D HA 0.020 4.660 4.640 -0.000 0.000 0.198 237 D C 0.552 176.864 176.300 0.020 0.000 0.982 237 D CA 1.407 55.416 54.000 0.015 0.000 0.828 237 D CB 0.235 41.040 40.800 0.008 0.000 0.967 237 D HN 0.471 nan 8.370 nan 0.000 0.464 238 R N -0.172 120.337 120.500 0.015 0.000 2.795 238 R HA 0.621 4.961 4.340 -0.000 0.000 0.275 238 R C -0.862 175.447 176.300 0.015 0.000 0.981 238 R CA -0.836 55.273 56.100 0.016 0.000 0.917 238 R CB 2.456 32.761 30.300 0.008 0.000 1.202 238 R HN -0.220 nan 8.270 nan 0.000 0.469 239 V N 2.985 122.910 119.914 0.019 0.000 2.623 239 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 239 V C -0.284 175.822 176.094 0.019 0.000 1.054 239 V CA -0.681 61.629 62.300 0.018 0.000 0.882 239 V CB 2.351 34.188 31.823 0.023 0.000 1.002 239 V HN 0.566 nan 8.190 nan 0.000 0.424 240 I N 5.109 125.690 120.570 0.018 0.000 2.355 240 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 240 I C -0.144 175.994 176.117 0.034 0.000 0.999 240 I CA -0.346 60.968 61.300 0.023 0.000 1.163 240 I CB 1.665 39.676 38.000 0.019 0.000 1.316 240 I HN 0.489 nan 8.210 nan 0.000 0.454 241 M N 5.776 125.404 119.600 0.045 0.000 2.151 241 M HA 0.313 4.793 4.480 -0.000 0.000 0.349 241 M C 0.782 177.112 176.300 0.050 0.000 1.284 241 M CA -0.000 55.336 55.300 0.060 0.000 1.173 241 M CB 1.228 33.883 32.600 0.091 0.000 1.469 241 M HN 0.779 nan 8.290 nan 0.000 0.439 242 A N 2.741 125.586 122.820 0.042 0.000 2.085 242 A HA 0.613 4.933 4.320 -0.000 0.000 0.208 242 A C 0.901 178.493 177.584 0.014 0.000 1.191 242 A CA 0.522 52.577 52.037 0.030 0.000 0.799 242 A CB 0.429 19.452 19.000 0.037 0.000 0.877 242 A HN 0.772 nan 8.150 nan 0.000 0.473 243 G N -2.768 106.047 108.800 0.025 0.000 2.677 243 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 243 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 243 G C -0.210 174.713 174.900 0.038 0.000 1.435 243 G CA -0.092 45.020 45.100 0.018 0.000 0.826 243 G HN 1.645 nan 8.290 nan 0.000 0.491 244 G N -1.624 107.188 108.800 0.020 0.000 2.479 244 G HA2 0.505 4.464 3.960 -0.000 0.000 0.686 244 G HA3 0.505 4.464 3.960 -0.000 0.000 0.686 244 G C 0.354 175.265 174.900 0.018 0.000 1.295 244 G CA 0.049 45.164 45.100 0.026 0.000 0.922 244 G HN 1.852 nan 8.290 nan 0.000 0.582 245 G N -1.052 107.759 108.800 0.019 0.000 2.621 245 G HA2 0.536 4.496 3.960 -0.000 0.000 0.271 245 G HA3 0.536 4.496 3.960 -0.000 0.000 0.271 245 G C 1.439 176.416 174.900 0.128 0.000 1.236 245 G CA 0.947 46.077 45.100 0.050 0.000 0.958 245 G HN 1.501 nan 8.290 nan 0.000 0.512 246 S N 0.222 115.997 115.700 0.124 0.000 2.419 246 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 246 S C 2.233 176.839 174.600 0.011 0.000 1.019 246 S CA 1.547 59.778 58.200 0.052 0.000 0.982 246 S CB -0.175 63.002 63.200 -0.039 0.000 0.789 246 S HN 0.812 nan 8.310 nan 0.000 0.490 247 E N 2.064 122.278 120.200 0.024 0.000 2.333 247 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 247 E C 1.699 178.331 176.600 0.054 0.000 1.007 247 E CA 1.600 58.017 56.400 0.027 0.000 0.845 247 E CB -1.209 28.509 29.700 0.031 0.000 0.766 247 E HN 0.680 nan 8.360 nan 0.000 0.507 248 T N -0.433 114.167 114.554 0.077 0.000 2.881 248 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 248 T C 1.944 176.681 174.700 0.062 0.000 1.068 248 T CA 1.091 63.250 62.100 0.098 0.000 1.131 248 T CB -0.406 68.540 68.868 0.130 0.000 0.871 248 T HN 0.148 nan 8.240 nan 0.000 0.479 249 L N 1.589 122.826 121.223 0.025 0.000 2.017 249 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 249 L C 2.760 179.609 176.870 -0.034 0.000 1.073 249 L CA 2.063 56.883 54.840 -0.032 0.000 0.745 249 L CB -1.308 40.683 42.059 -0.114 0.000 0.894 249 L HN 0.363 nan 8.230 nan 0.000 0.432 250 S N -1.165 114.524 115.700 -0.018 0.000 2.359 250 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 250 S C 1.933 176.563 174.600 0.049 0.000 1.035 250 S CA 1.662 59.865 58.200 0.005 0.000 1.018 250 S CB -0.237 62.978 63.200 0.025 0.000 0.876 250 S HN 0.691 nan 8.310 nan 0.000 0.448 251 Q N 0.403 120.245 119.800 0.070 0.000 2.084 251 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 251 Q C 2.551 178.580 176.000 0.047 0.000 0.978 251 Q CA 1.428 57.276 55.803 0.074 0.000 0.844 251 Q CB -0.419 28.352 28.738 0.055 0.000 0.898 251 Q HN 0.682 nan 8.270 nan 0.000 0.426 252 A N 0.703 123.544 122.820 0.036 0.000 1.858 252 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 252 A C 2.393 180.001 177.584 0.040 0.000 1.190 252 A CA 1.563 53.618 52.037 0.030 0.000 0.617 252 A CB -0.855 18.159 19.000 0.023 0.000 0.827 252 A HN 0.212 nan 8.150 nan 0.000 0.443 253 V N 0.153 120.086 119.914 0.032 0.000 2.392 253 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 253 V C 2.733 178.885 176.094 0.096 0.000 1.059 253 V CA 2.350 64.689 62.300 0.065 0.000 1.051 253 V CB -0.849 30.986 31.823 0.019 0.000 0.658 253 V HN 0.562 nan 8.190 nan 0.000 0.455 254 S N 0.645 116.395 115.700 0.084 0.000 2.402 254 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 254 S C 1.855 176.502 174.600 0.077 0.000 1.021 254 S CA 1.973 60.228 58.200 0.092 0.000 0.974 254 S CB -0.273 62.994 63.200 0.111 0.000 0.800 254 S HN 0.801 nan 8.310 nan 0.000 0.484 255 M N -0.077 119.560 119.600 0.061 0.000 2.510 255 M HA 0.334 4.813 4.480 -0.000 0.000 0.256 255 M C 0.607 176.931 176.300 0.041 0.000 1.132 255 M CA 0.270 55.595 55.300 0.042 0.000 1.105 255 M CB -0.017 32.594 32.600 0.018 0.000 1.375 255 M HN -0.002 nan 8.290 nan 0.000 0.477 256 V N 3.046 122.993 119.914 0.054 0.000 2.649 256 V HA 0.232 4.352 4.120 -0.000 0.000 0.292 256 V C 0.010 176.142 176.094 0.062 0.000 1.055 256 V CA -0.581 61.752 62.300 0.055 0.000 1.023 256 V CB 1.141 33.004 31.823 0.066 0.000 0.992 256 V HN 0.379 nan 8.190 nan 0.000 0.480 257 K N 7.362 127.791 120.400 0.049 0.000 2.319 257 K HA 0.276 4.596 4.320 -0.000 0.000 0.265 257 K C -2.367 174.267 176.600 0.056 0.000 1.000 257 K CA -1.221 55.092 56.287 0.043 0.000 0.943 257 K CB 0.229 32.745 32.500 0.027 0.000 0.950 257 K HN 0.536 nan 8.250 nan 0.000 0.485 258 P HA -0.042 nan 4.420 nan 0.000 0.267 258 P C 0.426 177.756 177.300 0.049 0.000 1.209 258 P CA 0.509 63.643 63.100 0.057 0.000 0.763 258 P CB 0.785 32.506 31.700 0.035 0.000 0.816 259 G N 1.958 110.811 108.800 0.089 0.000 2.194 259 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.236 259 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.236 259 G C 0.506 175.449 174.900 0.070 0.000 0.987 259 G CA -0.141 45.001 45.100 0.071 0.000 0.635 259 G HN 0.865 nan 8.290 nan 0.000 0.520 260 G N -0.547 108.298 108.800 0.075 0.000 2.588 260 G HA2 0.622 4.582 3.960 -0.000 0.000 0.278 260 G HA3 0.622 4.582 3.960 -0.000 0.000 0.278 260 G C -0.154 174.795 174.900 0.082 0.000 1.307 260 G CA -0.380 44.759 45.100 0.065 0.000 1.016 260 G HN 0.746 nan 8.290 nan 0.000 0.503 261 I N -0.350 120.258 120.570 0.064 0.000 2.582 261 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 261 I C -0.741 175.407 176.117 0.051 0.000 1.066 261 I CA -0.521 60.817 61.300 0.064 0.000 1.053 261 I CB 2.427 40.456 38.000 0.049 0.000 1.241 261 I HN 0.175 nan 8.210 nan 0.000 0.421 262 I N 4.152 124.753 120.570 0.053 0.000 2.362 262 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 262 I C -0.014 176.119 176.117 0.026 0.000 0.994 262 I CA -0.230 61.091 61.300 0.036 0.000 1.158 262 I CB 1.809 39.827 38.000 0.029 0.000 1.315 262 I HN 0.455 nan 8.210 nan 0.000 0.451 263 S N 5.436 121.147 115.700 0.019 0.000 2.474 263 S HA 0.371 4.840 4.470 -0.000 0.000 0.321 263 S C -0.593 174.022 174.600 0.026 0.000 1.080 263 S CA -0.628 57.578 58.200 0.010 0.000 1.106 263 S CB 0.605 63.798 63.200 -0.011 0.000 0.984 263 S HN 0.641 nan 8.310 nan 0.000 0.464 264 N N 4.004 122.728 118.700 0.039 0.000 2.408 264 N HA 0.473 5.213 4.740 -0.000 0.000 0.280 264 N C 0.272 175.832 175.510 0.083 0.000 1.002 264 N CA -0.577 52.518 53.050 0.075 0.000 0.907 264 N CB 0.693 39.242 38.487 0.103 0.000 1.161 264 N HN 0.698 nan 8.380 nan 0.000 0.488 265 I N -0.758 119.860 120.570 0.080 0.000 3.994 265 I HA 0.432 4.601 4.170 -0.000 0.000 0.323 265 I C -0.282 175.871 176.117 0.061 0.000 1.501 265 I CA -0.612 60.740 61.300 0.087 0.000 1.112 265 I CB 0.013 38.064 38.000 0.085 0.000 1.254 265 I HN 0.271 nan 8.210 nan 0.000 0.495 266 N N 2.183 120.902 118.700 0.033 0.000 2.439 266 N HA 0.100 4.840 4.740 -0.000 0.000 0.249 266 N C -1.079 174.360 175.510 -0.118 0.000 1.003 266 N CA -0.418 52.579 53.050 -0.087 0.000 0.942 266 N CB 0.537 38.890 38.487 -0.223 0.000 1.115 266 N HN 0.339 nan 8.380 nan 0.000 0.505 267 Y N 4.374 124.599 120.300 -0.124 0.000 2.680 267 Y HA 0.106 4.656 4.550 -0.000 0.000 0.356 267 Y C -0.214 175.656 175.900 -0.051 0.000 1.122 267 Y CA -0.170 57.904 58.100 -0.043 0.000 1.509 267 Y CB -0.421 38.007 38.460 -0.053 0.000 1.245 267 Y HN 0.536 nan 8.280 nan 0.000 0.513 268 H N 3.415 122.336 119.070 -0.249 0.000 2.848 268 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 268 H C 0.517 175.664 175.328 -0.302 0.000 1.046 268 H CA 0.620 56.550 56.048 -0.196 0.000 1.470 268 H CB 1.004 30.668 29.762 -0.164 0.000 1.483 268 H HN 0.805 nan 8.280 nan 0.000 0.548 269 G N 1.381 110.139 108.800 -0.070 0.000 3.594 269 G HA2 0.439 4.399 3.960 -0.000 0.000 0.295 269 G HA3 0.439 4.399 3.960 -0.000 0.000 0.295 269 G C -0.144 174.692 174.900 -0.106 0.000 1.576 269 G CA 0.171 45.227 45.100 -0.073 0.000 0.661 269 G HN 0.746 nan 8.290 nan 0.000 0.452 270 S N -0.282 115.381 115.700 -0.062 0.000 6.644 270 S HA 0.405 4.875 4.470 -0.000 0.000 0.093 270 S C 1.061 175.640 174.600 -0.035 0.000 1.396 270 S CA 0.378 58.544 58.200 -0.055 0.000 1.109 270 S CB -0.201 62.960 63.200 -0.065 0.000 1.676 270 S HN 1.453 nan 8.310 nan 0.000 0.577 271 G N 1.585 110.370 108.800 -0.025 0.000 2.343 271 G HA2 0.436 4.395 3.960 -0.000 0.000 0.254 271 G HA3 0.436 4.395 3.960 -0.000 0.000 0.254 271 G C -0.772 174.103 174.900 -0.042 0.000 1.277 271 G CA -0.070 45.012 45.100 -0.029 0.000 0.909 271 G HN 0.524 nan 8.290 nan 0.000 0.502 272 D N 0.573 120.946 120.400 -0.045 0.000 2.413 272 D HA 0.417 5.057 4.640 -0.000 0.000 0.237 272 D C 0.688 176.946 176.300 -0.070 0.000 1.171 272 D CA 0.738 54.705 54.000 -0.055 0.000 0.839 272 D CB 0.431 41.206 40.800 -0.043 0.000 0.950 272 D HN 0.564 nan 8.370 nan 0.000 0.499 273 A N 0.561 123.332 122.820 -0.083 0.000 2.513 273 A HA 0.442 4.762 4.320 -0.000 0.000 0.285 273 A C -1.407 176.103 177.584 -0.123 0.000 1.047 273 A CA -0.740 51.239 52.037 -0.097 0.000 0.864 273 A CB 0.421 19.378 19.000 -0.073 0.000 1.373 273 A HN 0.079 nan 8.150 nan 0.000 0.403 274 L N 2.390 123.509 121.223 -0.173 0.000 2.292 274 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 274 L C -0.354 176.414 176.870 -0.170 0.000 1.065 274 L CA -0.041 54.672 54.840 -0.210 0.000 0.806 274 L CB 1.025 42.889 42.059 -0.325 0.000 1.175 274 L HN 0.628 nan 8.230 nan 0.000 0.431 275 L N 4.552 125.691 121.223 -0.140 0.000 2.317 275 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 275 L C -0.301 176.478 176.870 -0.152 0.000 1.024 275 L CA -0.038 54.725 54.840 -0.127 0.000 0.810 275 L CB 1.485 43.496 42.059 -0.080 0.000 1.240 275 L HN 0.397 nan 8.230 nan 0.000 0.427 276 I N 4.857 125.312 120.570 -0.191 0.000 2.312 276 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 276 I C -1.889 174.166 176.117 -0.105 0.000 1.008 276 I CA -1.740 59.406 61.300 -0.257 0.000 1.226 276 I CB 1.451 39.125 38.000 -0.544 0.000 1.371 276 I HN 0.418 nan 8.210 nan 0.000 0.468 277 P HA 0.103 nan 4.420 nan 0.000 0.269 277 P C 0.544 177.916 177.300 0.120 0.000 1.263 277 P CA -0.152 62.970 63.100 0.038 0.000 0.813 277 P CB 0.879 32.607 31.700 0.047 0.000 0.868 278 R N 2.864 123.439 120.500 0.124 0.000 2.143 278 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 278 R C 1.619 178.020 176.300 0.169 0.000 1.126 278 R CA 2.390 58.599 56.100 0.182 0.000 0.927 278 R CB -0.816 29.553 30.300 0.116 0.000 0.860 278 R HN 0.213 nan 8.270 nan 0.000 0.433 279 V N 0.981 120.958 119.914 0.105 0.000 2.282 279 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 279 V C 2.151 178.304 176.094 0.099 0.000 1.057 279 V CA 2.314 64.662 62.300 0.080 0.000 1.032 279 V CB -0.615 31.239 31.823 0.053 0.000 0.645 279 V HN 0.398 nan 8.190 nan 0.000 0.447 280 E N -1.277 118.995 120.200 0.120 0.000 2.204 280 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 280 E C 1.634 178.360 176.600 0.211 0.000 0.989 280 E CA 0.853 57.333 56.400 0.134 0.000 0.824 280 E CB -0.299 29.472 29.700 0.118 0.000 0.756 280 E HN 0.776 nan 8.360 nan 0.000 0.477 281 W N 0.804 122.112 121.300 0.013 0.000 3.377 281 W HA 0.233 4.893 4.660 -0.000 0.000 0.277 281 W C 0.833 177.358 176.519 0.010 0.000 1.311 281 W CA 0.733 58.084 57.345 0.010 0.000 1.703 281 W CB -0.240 29.221 29.460 0.002 0.000 1.095 281 W HN 0.137 nan 8.180 nan 0.000 0.715 282 G N 0.719 109.548 108.800 0.048 0.000 2.249 282 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 282 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 282 G C 0.797 175.622 174.900 -0.124 0.000 1.036 282 G CA -0.022 45.043 45.100 -0.059 0.000 0.824 282 G HN 0.590 nan 8.290 nan 0.000 0.504 283 C N -2.489 116.786 119.300 -0.041 0.000 4.358 283 C HA 0.017 4.477 4.460 -0.000 0.000 0.287 283 C C 2.427 177.291 174.990 -0.210 0.000 1.414 283 C CA 1.480 60.474 59.018 -0.040 0.000 1.949 283 C CB -1.682 26.034 27.740 -0.040 0.000 1.274 283 C HN 2.770 nan 8.230 nan 0.000 0.793 284 G N -1.419 107.018 108.800 -0.606 0.000 2.132 284 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 284 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 284 G C 0.162 174.518 174.900 -0.907 0.000 0.989 284 G CA 0.521 44.806 45.100 -1.358 0.000 0.676 284 G HN 0.589 nan 8.290 nan 0.000 0.522 285 M N -0.537 118.700 119.600 -0.606 0.000 2.300 285 M HA 0.442 4.922 4.480 -0.000 0.000 0.313 285 M C 1.966 178.113 176.300 -0.256 0.000 0.988 285 M CA 0.551 55.623 55.300 -0.380 0.000 1.012 285 M CB 0.385 32.858 32.600 -0.212 0.000 1.586 285 M HN 0.600 nan 8.290 nan 0.000 0.562 286 A N -0.745 121.888 122.820 -0.311 0.000 2.235 286 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 286 A C 0.343 177.952 177.584 0.042 0.000 1.172 286 A CA 0.555 52.533 52.037 -0.098 0.000 0.786 286 A CB -0.911 18.044 19.000 -0.075 0.000 0.804 286 A HN 0.707 nan 8.150 nan 0.000 0.479 287 H N -1.508 117.464 119.070 -0.163 0.000 2.899 287 H HA -0.135 4.421 4.556 -0.000 0.000 0.282 287 H C -0.266 175.074 175.328 0.020 0.000 1.198 287 H CA 1.327 57.336 56.048 -0.064 0.000 1.140 287 H CB -1.635 28.104 29.762 -0.039 0.000 1.317 287 H HN 0.579 nan 8.280 nan 0.000 0.375 288 K N 1.415 121.904 120.400 0.148 0.000 2.231 288 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 288 K C 0.055 176.862 176.600 0.345 0.000 1.105 288 K CA -0.168 56.278 56.287 0.265 0.000 0.931 288 K CB 0.879 33.601 32.500 0.369 0.000 1.296 288 K HN 0.115 nan 8.250 nan 0.000 0.446 289 T N 3.390 118.073 114.554 0.214 0.000 2.901 289 T HA 0.219 4.569 4.350 -0.000 0.000 0.301 289 T C 0.465 175.249 174.700 0.140 0.000 1.012 289 T CA 0.021 62.229 62.100 0.180 0.000 1.135 289 T CB 0.440 69.382 68.868 0.123 0.000 0.936 289 T HN 0.338 nan 8.240 nan 0.000 0.539 290 I N 3.548 124.184 120.570 0.110 0.000 2.410 290 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 290 I C 0.223 176.359 176.117 0.030 0.000 1.009 290 I CA -0.734 60.588 61.300 0.037 0.000 1.111 290 I CB 1.346 39.319 38.000 -0.045 0.000 1.262 290 I HN 0.387 nan 8.210 nan 0.000 0.443 291 K N 3.953 124.370 120.400 0.028 0.000 2.295 291 K HA 0.908 5.228 4.320 -0.000 0.000 0.239 291 K C -0.381 176.236 176.600 0.030 0.000 0.991 291 K CA -1.027 55.280 56.287 0.033 0.000 0.845 291 K CB 2.712 35.232 32.500 0.034 0.000 1.197 291 K HN 0.770 nan 8.250 nan 0.000 0.441 292 G N -0.312 108.519 108.800 0.051 0.000 2.717 292 G HA2 0.551 4.511 3.960 -0.000 0.000 0.300 292 G HA3 0.551 4.511 3.960 -0.000 0.000 0.300 292 G C -1.324 173.658 174.900 0.136 0.000 1.424 292 G CA -0.480 44.665 45.100 0.075 0.000 1.033 292 G HN 0.739 nan 8.290 nan 0.000 0.577 293 G N 0.002 108.918 108.800 0.194 0.000 2.667 293 G HA2 0.622 4.582 3.960 -0.000 0.000 0.294 293 G HA3 0.622 4.582 3.960 -0.000 0.000 0.294 293 G C -1.212 173.875 174.900 0.312 0.000 1.467 293 G CA -0.776 44.508 45.100 0.306 0.000 0.852 293 G HN 1.271 nan 8.290 nan 0.000 0.521 294 L N 1.633 122.990 121.223 0.223 0.000 2.483 294 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 294 L C 1.460 178.294 176.870 -0.060 0.000 1.213 294 L CA -0.689 54.192 54.840 0.068 0.000 0.843 294 L CB 0.244 42.317 42.059 0.022 0.000 1.107 294 L HN 0.896 nan 8.230 nan 0.000 0.487 295 C N 3.903 123.136 119.300 -0.113 0.000 2.657 295 C HA 0.403 4.863 4.460 -0.000 0.000 0.420 295 C C -2.047 172.771 174.990 -0.286 0.000 1.323 295 C CA -1.481 57.401 59.018 -0.226 0.000 1.894 295 C CB -0.552 27.124 27.740 -0.107 0.000 2.681 295 C HN 0.733 nan 8.230 nan 0.000 0.613 296 P HA 0.481 nan 4.420 nan 0.000 0.272 296 P C 0.467 177.730 177.300 -0.061 0.000 1.223 296 P CA 0.683 63.663 63.100 -0.199 0.000 0.784 296 P CB 0.713 32.319 31.700 -0.156 0.000 0.923 297 G N -0.075 108.734 108.800 0.014 0.000 3.257 297 G HA2 0.697 4.657 3.960 -0.000 0.000 0.205 297 G HA3 0.697 4.657 3.960 -0.000 0.000 0.205 297 G C -0.236 174.805 174.900 0.234 0.000 1.234 297 G CA -0.574 44.579 45.100 0.088 0.000 0.918 297 G HN 0.798 nan 8.290 nan 0.000 0.602 298 G N -1.284 107.699 108.800 0.304 0.000 2.781 298 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.683 298 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.683 298 G C 0.768 175.785 174.900 0.195 0.000 1.390 298 G CA 0.644 46.013 45.100 0.447 0.000 0.850 298 G HN 0.866 nan 8.290 nan 0.000 0.557 299 R N -0.050 120.506 120.500 0.094 0.000 2.070 299 R HA -0.043 4.297 4.340 -0.000 0.000 0.233 299 R C 2.771 179.093 176.300 0.037 0.000 1.137 299 R CA 2.219 58.353 56.100 0.057 0.000 0.945 299 R CB -0.372 29.955 30.300 0.045 0.000 0.845 299 R HN 0.726 nan 8.270 nan 0.000 0.430 300 L N 1.239 122.446 121.223 -0.027 0.000 2.042 300 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 300 L C 2.514 179.406 176.870 0.037 0.000 1.076 300 L CA 1.943 56.777 54.840 -0.011 0.000 0.749 300 L CB -0.629 41.395 42.059 -0.059 0.000 0.893 300 L HN 0.139 nan 8.230 nan 0.000 0.432 301 R N 0.164 120.701 120.500 0.062 0.000 2.070 301 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 301 R C 2.177 178.513 176.300 0.061 0.000 1.137 301 R CA 1.968 58.112 56.100 0.072 0.000 0.945 301 R CB -1.146 29.205 30.300 0.086 0.000 0.845 301 R HN 0.465 nan 8.270 nan 0.000 0.430 302 A N 0.630 123.489 122.820 0.065 0.000 1.908 302 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 302 A C 2.062 179.677 177.584 0.053 0.000 1.181 302 A CA 1.880 53.950 52.037 0.055 0.000 0.627 302 A CB -0.587 18.454 19.000 0.069 0.000 0.818 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 E N -0.775 119.462 120.200 0.062 0.000 2.077 303 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 303 E C 2.129 178.766 176.600 0.061 0.000 0.989 303 E CA 1.412 57.848 56.400 0.060 0.000 0.800 303 E CB -0.271 29.466 29.700 0.060 0.000 0.746 303 E HN 0.668 nan 8.360 nan 0.000 0.452 304 M N 0.468 120.108 119.600 0.067 0.000 2.117 304 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 304 M C 2.325 178.683 176.300 0.096 0.000 1.065 304 M CA 1.348 56.700 55.300 0.087 0.000 1.114 304 M CB -0.215 32.437 32.600 0.087 0.000 1.361 304 M HN 0.122 nan 8.290 nan 0.000 0.408 305 L N -0.703 120.561 121.223 0.070 0.000 2.056 305 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 305 L C 2.710 179.596 176.870 0.026 0.000 1.078 305 L CA 1.234 56.096 54.840 0.038 0.000 0.749 305 L CB -0.787 41.249 42.059 -0.037 0.000 0.901 305 L HN 0.344 nan 8.230 nan 0.000 0.433 306 R N 0.534 121.047 120.500 0.021 0.000 2.083 306 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 306 R C 1.806 178.102 176.300 -0.006 0.000 1.137 306 R CA 2.225 58.328 56.100 0.006 0.000 0.951 306 R CB -0.264 30.044 30.300 0.013 0.000 0.851 306 R HN 0.326 nan 8.270 nan 0.000 0.434 307 D N 0.302 120.716 120.400 0.023 0.000 2.178 307 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 307 D C 1.977 178.337 176.300 0.100 0.000 0.980 307 D CA 1.371 55.378 54.000 0.013 0.000 0.842 307 D CB -0.168 40.724 40.800 0.153 0.000 0.948 307 D HN 0.374 nan 8.370 nan 0.000 0.472 308 M N 0.037 119.730 119.600 0.156 0.000 2.175 308 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 308 M C 2.223 178.611 176.300 0.147 0.000 1.063 308 M CA 0.799 56.224 55.300 0.208 0.000 1.119 308 M CB -0.032 32.704 32.600 0.227 0.000 1.377 308 M HN -0.084 nan 8.290 nan 0.000 0.415 309 V N -0.364 119.592 119.914 0.070 0.000 2.307 309 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 309 V C 2.359 178.454 176.094 0.001 0.000 1.045 309 V CA 1.435 63.762 62.300 0.045 0.000 1.024 309 V CB -0.667 31.163 31.823 0.012 0.000 0.651 309 V HN 0.257 nan 8.190 nan 0.000 0.449 310 V N -1.086 118.768 119.914 -0.099 0.000 2.332 310 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 310 V C 1.997 177.947 176.094 -0.240 0.000 1.055 310 V CA 1.878 64.037 62.300 -0.235 0.000 1.038 310 V CB -0.770 30.785 31.823 -0.447 0.000 0.651 310 V HN 0.597 nan 8.190 nan 0.000 0.450 311 Y N 0.184 120.515 120.300 0.052 0.000 2.470 311 Y HA 0.221 4.771 4.550 -0.000 0.000 0.302 311 Y C 1.167 177.101 175.900 0.056 0.000 1.194 311 Y CA -0.650 57.479 58.100 0.049 0.000 1.271 311 Y CB -1.649 36.839 38.460 0.046 0.000 1.092 311 Y HN 0.452 nan 8.280 nan 0.000 0.513 312 N N -0.400 118.393 118.700 0.154 0.000 2.721 312 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 312 N C 0.790 176.389 175.510 0.148 0.000 1.072 312 N CA 0.199 53.330 53.050 0.136 0.000 0.710 312 N CB -0.335 38.222 38.487 0.115 0.000 0.993 312 N HN 0.171 nan 8.380 nan 0.000 0.547 313 R N -0.101 120.502 120.500 0.172 0.000 2.193 313 R HA 0.197 4.537 4.340 -0.000 0.000 0.213 313 R C 0.658 177.068 176.300 0.184 0.000 1.055 313 R CA 0.584 56.783 56.100 0.164 0.000 0.995 313 R CB 0.139 30.550 30.300 0.185 0.000 0.893 313 R HN 0.312 nan 8.270 nan 0.000 0.459 314 V N 0.764 120.806 119.914 0.214 0.000 2.969 314 V HA 0.247 4.367 4.120 -0.000 0.000 0.304 314 V C -1.945 174.311 176.094 0.270 0.000 1.192 314 V CA -1.071 61.395 62.300 0.276 0.000 0.962 314 V CB 2.685 34.715 31.823 0.345 0.000 1.045 314 V HN -0.024 nan 8.190 nan 0.000 0.428 315 D N 4.865 125.498 120.400 0.389 0.000 2.454 315 D HA 0.359 4.999 4.640 -0.000 0.000 0.225 315 D C 0.923 177.462 176.300 0.399 0.000 1.081 315 D CA -0.198 54.011 54.000 0.350 0.000 0.864 315 D CB 1.174 42.215 40.800 0.402 0.000 1.040 315 D HN 0.531 nan 8.370 nan 0.000 0.517 316 L N 2.366 123.730 121.223 0.236 0.000 2.465 316 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 316 L C 2.311 179.268 176.870 0.144 0.000 1.145 316 L CA 0.517 55.468 54.840 0.185 0.000 0.834 316 L CB -0.416 41.684 42.059 0.068 0.000 0.944 316 L HN 0.361 nan 8.230 nan 0.000 0.451 317 S N -0.068 115.691 115.700 0.098 0.000 2.400 317 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 317 S C 1.888 176.481 174.600 -0.011 0.000 1.025 317 S CA 0.926 59.138 58.200 0.021 0.000 0.993 317 S CB -0.227 62.962 63.200 -0.017 0.000 0.808 317 S HN 0.240 nan 8.310 nan 0.000 0.478 318 K N 1.330 121.716 120.400 -0.023 0.000 2.442 318 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 318 K C 1.709 178.345 176.600 0.061 0.000 1.044 318 K CA 0.653 56.878 56.287 -0.103 0.000 0.948 318 K CB -0.561 31.708 32.500 -0.384 0.000 0.762 318 K HN 0.467 nan 8.250 nan 0.000 0.472 319 L N -0.223 121.086 121.223 0.142 0.000 2.209 319 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 319 L C 0.144 177.048 176.870 0.057 0.000 1.094 319 L CA 0.120 55.033 54.840 0.120 0.000 0.790 319 L CB 0.105 42.224 42.059 0.100 0.000 0.932 319 L HN -0.177 nan 8.230 nan 0.000 0.447 320 V N 0.655 120.585 119.914 0.027 0.000 2.372 320 V HA 0.039 4.159 4.120 -0.000 0.000 0.261 320 V C 1.294 177.376 176.094 -0.020 0.000 1.055 320 V CA 0.407 62.710 62.300 0.005 0.000 0.930 320 V CB 0.649 32.463 31.823 -0.015 0.000 1.031 320 V HN 0.377 nan 8.190 nan 0.000 0.479 321 T N 0.604 115.169 114.554 0.019 0.000 3.023 321 T HA 0.163 4.512 4.350 -0.000 0.000 0.249 321 T C 0.457 175.026 174.700 -0.219 0.000 1.050 321 T CA 0.320 62.395 62.100 -0.043 0.000 1.088 321 T CB 0.040 68.953 68.868 0.075 0.000 0.946 321 T HN 0.613 nan 8.240 nan 0.000 0.480 322 H N -0.002 118.975 119.070 -0.156 0.000 2.589 322 H HA 0.734 5.289 4.556 -0.000 0.000 0.351 322 H C -1.346 173.761 175.328 -0.369 0.000 1.074 322 H CA -0.738 55.129 56.048 -0.303 0.000 1.203 322 H CB 2.094 31.674 29.762 -0.303 0.000 1.558 322 H HN 0.029 nan 8.280 nan 0.000 0.522 323 V N 4.326 124.004 119.914 -0.394 0.000 2.483 323 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 323 V C -1.080 174.751 176.094 -0.439 0.000 1.027 323 V CA -0.814 61.294 62.300 -0.320 0.000 0.855 323 V CB 0.652 32.371 31.823 -0.174 0.000 0.995 323 V HN 0.648 nan 8.190 nan 0.000 0.424 324 Y N 2.444 122.654 120.300 -0.151 0.000 2.487 324 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 324 Y C 0.053 175.828 175.900 -0.209 0.000 1.076 324 Y CA -0.821 57.145 58.100 -0.225 0.000 1.115 324 Y CB 1.722 39.989 38.460 -0.323 0.000 1.235 324 Y HN 0.629 nan 8.280 nan 0.000 0.468 325 H N 0.125 119.233 119.070 0.063 0.000 2.547 325 H HA 0.641 5.197 4.556 -0.000 0.000 0.342 325 H C -0.249 175.257 175.328 0.297 0.000 1.048 325 H CA -0.540 55.590 56.048 0.137 0.000 1.204 325 H CB 1.644 31.452 29.762 0.077 0.000 1.493 325 H HN 0.863 nan 8.280 nan 0.000 0.511 326 G N 2.149 111.156 108.800 0.345 0.000 3.363 326 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.685 326 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.685 326 G C 0.053 175.130 174.900 0.294 0.000 1.199 326 G CA -0.713 44.567 45.100 0.299 0.000 0.946 326 G HN 0.487 nan 8.290 nan 0.000 0.558 327 F N 1.561 121.536 119.950 0.042 0.000 2.111 327 F HA -0.143 4.384 4.527 0.000 0.000 0.300 327 F C 2.287 178.128 175.800 0.068 0.000 1.088 327 F CA 2.490 60.522 58.000 0.054 0.000 1.243 327 F CB 0.062 39.078 39.000 0.026 0.000 0.996 327 F HN 0.575 nan 8.300 nan 0.000 0.483 328 D N -1.293 119.072 120.400 -0.059 0.000 2.221 328 D HA -0.218 4.422 4.640 -0.000 0.000 0.204 328 D C 1.777 177.951 176.300 -0.210 0.000 0.982 328 D CA 1.536 55.399 54.000 -0.228 0.000 0.857 328 D CB -0.662 39.923 40.800 -0.357 0.000 0.934 328 D HN 0.504 nan 8.370 nan 0.000 0.475 329 H N 0.086 119.073 119.070 -0.139 0.000 2.561 329 H HA 0.085 4.641 4.556 -0.000 0.000 0.278 329 H C 2.127 177.180 175.328 -0.458 0.000 1.014 329 H CA -0.062 55.797 56.048 -0.315 0.000 1.211 329 H CB 0.040 29.614 29.762 -0.314 0.000 1.365 329 H HN 0.157 nan 8.280 nan 0.000 0.594 330 I N 0.530 120.867 120.570 -0.389 0.000 2.151 330 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 330 I C 2.549 178.118 176.117 -0.914 0.000 1.080 330 I CA 1.644 62.492 61.300 -0.753 0.000 1.339 330 I CB -0.237 37.088 38.000 -1.125 0.000 1.039 330 I HN 0.431 nan 8.210 nan 0.000 0.409 331 E N 1.172 120.766 120.200 -1.010 0.000 2.038 331 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 331 E C 2.147 178.515 176.600 -0.387 0.000 1.000 331 E CA 1.783 57.669 56.400 -0.858 0.000 0.803 331 E CB -0.107 29.326 29.700 -0.445 0.000 0.750 331 E HN 0.445 nan 8.360 nan 0.000 0.448 332 E N -0.260 119.741 120.200 -0.332 0.000 2.085 332 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 332 E C 1.943 178.374 176.600 -0.282 0.000 0.994 332 E CA 1.083 57.321 56.400 -0.270 0.000 0.801 332 E CB -0.187 29.321 29.700 -0.319 0.000 0.743 332 E HN 0.365 nan 8.360 nan 0.000 0.453 333 A N 0.909 123.505 122.820 -0.373 0.000 1.902 333 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 333 A C 2.110 179.608 177.584 -0.143 0.000 1.181 333 A CA 1.199 53.116 52.037 -0.200 0.000 0.623 333 A CB -0.589 18.315 19.000 -0.161 0.000 0.818 333 A HN 0.371 nan 8.150 nan 0.000 0.443 334 L N -0.179 120.928 121.223 -0.193 0.000 2.056 334 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 334 L C 2.281 179.142 176.870 -0.014 0.000 1.078 334 L CA 1.530 56.334 54.840 -0.060 0.000 0.749 334 L CB -0.508 41.546 42.059 -0.008 0.000 0.901 334 L HN 0.407 nan 8.230 nan 0.000 0.433 335 L N -1.475 119.723 121.223 -0.042 0.000 2.083 335 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 335 L C 2.465 179.292 176.870 -0.071 0.000 1.083 335 L CA 0.818 55.635 54.840 -0.038 0.000 0.752 335 L CB -0.677 41.363 42.059 -0.031 0.000 0.899 335 L HN 0.313 nan 8.230 nan 0.000 0.433 336 L N -0.591 120.584 121.223 -0.080 0.000 2.046 336 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 336 L C 2.469 179.285 176.870 -0.090 0.000 1.077 336 L CA 1.679 56.464 54.840 -0.092 0.000 0.747 336 L CB -0.321 41.670 42.059 -0.113 0.000 0.896 336 L HN 0.187 nan 8.230 nan 0.000 0.432 337 M N -0.681 118.878 119.600 -0.069 0.000 2.213 337 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 337 M C 2.185 178.455 176.300 -0.048 0.000 1.062 337 M CA 1.616 56.887 55.300 -0.047 0.000 1.105 337 M CB -0.405 32.186 32.600 -0.015 0.000 1.385 337 M HN 0.237 nan 8.290 nan 0.000 0.417 338 K N -0.710 119.645 120.400 -0.075 0.000 2.076 338 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 338 K C 1.070 177.592 176.600 -0.130 0.000 1.051 338 K CA 1.471 57.673 56.287 -0.142 0.000 0.949 338 K CB -0.059 32.260 32.500 -0.302 0.000 0.726 338 K HN 0.232 nan 8.250 nan 0.000 0.443 339 D N 1.171 121.506 120.400 -0.109 0.000 2.269 339 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 339 D C -0.242 176.025 176.300 -0.055 0.000 0.963 339 D CA 0.580 54.530 54.000 -0.082 0.000 0.864 339 D CB 0.096 40.855 40.800 -0.068 0.000 0.936 339 D HN 0.148 nan 8.370 nan 0.000 0.505 340 K N 1.115 121.483 120.400 -0.052 0.000 3.689 340 K HA -0.135 4.185 4.320 -0.000 0.000 0.276 340 K C -2.374 174.213 176.600 -0.021 0.000 0.932 340 K CA -0.011 56.256 56.287 -0.034 0.000 0.758 340 K CB -0.907 31.582 32.500 -0.018 0.000 1.500 340 K HN 0.296 nan 8.250 nan 0.000 0.448 341 P HA -0.045 nan 4.420 nan 0.000 0.271 341 P C 0.290 177.603 177.300 0.021 0.000 1.218 341 P CA -0.139 62.961 63.100 0.001 0.000 0.780 341 P CB 0.921 32.625 31.700 0.006 0.000 0.901 342 K N 1.571 121.987 120.400 0.028 0.000 2.242 342 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 342 K C 0.663 177.292 176.600 0.048 0.000 1.045 342 K CA 2.173 58.480 56.287 0.034 0.000 0.930 342 K CB -1.277 31.240 32.500 0.028 0.000 0.726 342 K HN 0.444 nan 8.250 nan 0.000 0.462 343 D N -0.302 120.142 120.400 0.072 0.000 2.427 343 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 343 D C -0.442 175.969 176.300 0.184 0.000 1.157 343 D CA -0.508 53.550 54.000 0.097 0.000 0.828 343 D CB -0.183 40.663 40.800 0.077 0.000 0.974 343 D HN 0.228 nan 8.370 nan 0.000 0.498 344 L N -0.001 121.303 121.223 0.134 0.000 2.307 344 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 344 L C -0.097 176.816 176.870 0.072 0.000 1.023 344 L CA -0.473 54.436 54.840 0.115 0.000 0.810 344 L CB 1.409 43.436 42.059 -0.054 0.000 1.231 344 L HN -0.035 nan 8.230 nan 0.000 0.423 345 I N 1.728 122.349 120.570 0.086 0.000 3.809 345 I HA 0.276 4.446 4.170 -0.000 0.000 0.245 345 I C 0.144 176.288 176.117 0.045 0.000 1.119 345 I CA -0.366 60.972 61.300 0.063 0.000 1.597 345 I CB 0.280 38.325 38.000 0.074 0.000 1.605 345 I HN 0.417 nan 8.210 nan 0.000 0.441 346 K N 1.237 121.671 120.400 0.057 0.000 2.477 346 K HA 0.735 5.055 4.320 -0.000 0.000 0.255 346 K C -1.418 175.212 176.600 0.050 0.000 0.952 346 K CA -0.598 55.709 56.287 0.034 0.000 0.826 346 K CB 2.944 35.458 32.500 0.022 0.000 1.331 346 K HN 0.184 nan 8.250 nan 0.000 0.437 347 A N 1.678 124.515 122.820 0.029 0.000 2.343 347 A HA 0.652 4.972 4.320 -0.000 0.000 0.316 347 A C -0.975 176.632 177.584 0.039 0.000 1.104 347 A CA -0.659 51.408 52.037 0.049 0.000 0.768 347 A CB 1.215 20.258 19.000 0.072 0.000 1.213 347 A HN 0.319 nan 8.150 nan 0.000 0.456 348 V N 2.686 122.610 119.914 0.016 0.000 2.540 348 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 348 V C -0.436 175.665 176.094 0.013 0.000 1.035 348 V CA -0.549 61.753 62.300 0.004 0.000 0.873 348 V CB 1.809 33.615 31.823 -0.028 0.000 0.992 348 V HN 0.643 nan 8.190 nan 0.000 0.428 349 V N 6.381 126.312 119.914 0.028 0.000 2.311 349 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 349 V C 0.025 176.122 176.094 0.005 0.000 1.022 349 V CA -0.287 62.041 62.300 0.046 0.000 0.830 349 V CB 1.214 33.058 31.823 0.035 0.000 1.012 349 V HN 0.652 nan 8.190 nan 0.000 0.452 350 I N 6.087 126.592 120.570 -0.108 0.000 2.312 350 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 350 I C 0.092 176.205 176.117 -0.007 0.000 1.031 350 I CA -0.313 60.912 61.300 -0.126 0.000 1.293 350 I CB 1.189 38.972 38.000 -0.361 0.000 1.403 350 I HN 0.410 nan 8.210 nan 0.000 0.484 351 L N 0.000 121.254 121.223 0.052 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 351 L CA 0.000 54.884 54.840 0.074 0.000 0.813 351 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502