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 2b83_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFP 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 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.773 32.600 0.288 0.000 1.302 2 K N 0.968 121.454 120.400 0.143 0.000 2.110 2 K HA 0.954 5.159 4.320 -0.192 0.000 0.263 2 K C -0.378 176.453 176.600 0.385 0.000 0.975 2 K CA -0.469 55.967 56.287 0.249 0.000 0.895 2 K CB 2.015 34.648 32.500 0.220 0.000 1.060 2 K HN 0.946 nan 8.250 nan 0.000 0.448 3 G N 1.604 110.690 108.800 0.477 0.000 2.742 3 G HA2 0.371 4.216 3.960 -0.192 0.000 0.296 3 G HA3 0.371 4.216 3.960 -0.192 0.000 0.296 3 G C -2.092 172.918 174.900 0.183 0.000 1.436 3 G CA -0.863 44.488 45.100 0.419 0.000 0.928 3 G HN 0.512 nan 8.290 nan 0.000 0.520 4 F N 2.549 122.283 119.950 -0.359 0.000 2.404 4 F HA 0.657 5.067 4.527 -0.195 0.000 0.359 4 F C 0.558 176.180 175.800 -0.297 0.000 1.134 4 F CA -0.331 57.191 58.000 -0.797 0.000 1.160 4 F CB 0.480 38.757 39.000 -1.204 0.000 1.186 4 F HN 0.663 nan 8.300 nan 0.000 0.526 5 A N 6.435 128.924 122.820 -0.552 0.000 2.392 5 A HA 0.668 4.873 4.320 -0.192 0.000 0.283 5 A C -0.773 176.535 177.584 -0.460 0.000 1.197 5 A CA -0.959 50.862 52.037 -0.360 0.000 0.895 5 A CB 1.254 20.150 19.000 -0.174 0.000 1.400 5 A HN 0.712 nan 8.150 nan 0.000 0.461 6 M N 1.970 121.402 119.600 -0.280 0.000 2.152 6 M HA 0.267 4.632 4.480 -0.192 0.000 0.354 6 M C -0.824 175.364 176.300 -0.188 0.000 1.173 6 M CA -0.590 54.555 55.300 -0.257 0.000 1.110 6 M CB -0.064 32.414 32.600 -0.203 0.000 1.366 6 M HN 0.592 nan 8.290 nan 0.000 0.415 7 L N 3.902 125.014 121.223 -0.185 0.000 2.261 7 L HA 0.176 4.401 4.340 -0.192 0.000 0.216 7 L C 1.194 178.010 176.870 -0.089 0.000 1.114 7 L CA 1.072 55.843 54.840 -0.114 0.000 0.777 7 L CB -0.970 41.034 42.059 -0.092 0.000 0.910 7 L HN 0.872 nan 8.230 nan 0.000 0.440 8 G N -2.135 106.600 108.800 -0.108 0.000 2.340 8 G HA2 0.201 4.045 3.960 -0.192 0.000 0.300 8 G HA3 0.201 4.045 3.960 -0.192 0.000 0.300 8 G C -0.998 173.843 174.900 -0.099 0.000 1.488 8 G CA -1.119 43.931 45.100 -0.083 0.000 0.878 8 G HN -0.204 nan 8.290 nan 0.000 0.618 9 I N 1.704 122.229 120.570 -0.075 0.000 3.114 9 I HA -0.152 3.903 4.170 -0.192 0.000 0.320 9 I C 1.535 177.626 176.117 -0.044 0.000 1.230 9 I CA 1.694 62.953 61.300 -0.069 0.000 1.440 9 I CB -0.722 37.266 38.000 -0.019 0.000 1.334 9 I HN 1.037 nan 8.210 nan 0.000 0.532 10 N N 3.638 122.282 118.700 -0.094 0.000 2.800 10 N HA -0.203 4.422 4.740 -0.192 0.000 0.250 10 N C -0.583 174.995 175.510 0.114 0.000 1.078 10 N CA 0.921 54.048 53.050 0.127 0.000 0.804 10 N CB -0.243 38.381 38.487 0.228 0.000 1.135 10 N HN 0.673 nan 8.380 nan 0.000 0.565 11 K N 0.720 121.078 120.400 -0.069 0.000 2.482 11 K HA 0.570 4.775 4.320 -0.192 0.000 0.251 11 K C -0.723 175.795 176.600 -0.137 0.000 0.936 11 K CA -0.598 55.668 56.287 -0.034 0.000 0.791 11 K CB 2.110 34.595 32.500 -0.025 0.000 1.213 11 K HN 0.024 nan 8.250 nan 0.000 0.428 12 L N 0.553 121.712 121.223 -0.108 0.000 2.230 12 L HA 0.865 5.090 4.340 -0.192 0.000 0.255 12 L C 0.103 176.808 176.870 -0.274 0.000 1.039 12 L CA -1.014 53.666 54.840 -0.267 0.000 0.846 12 L CB 2.276 44.199 42.059 -0.226 0.000 1.419 12 L HN 0.878 nan 8.230 nan 0.000 0.435 13 G N -1.122 107.309 108.800 -0.615 0.000 2.353 13 G HA2 0.148 3.993 3.960 -0.192 0.000 0.308 13 G HA3 0.148 3.993 3.960 -0.192 0.000 0.308 13 G C -2.476 172.170 174.900 -0.424 0.000 1.418 13 G CA -1.046 43.858 45.100 -0.327 0.000 0.966 13 G HN 0.379 nan 8.290 nan 0.000 0.638 14 W N 0.466 121.756 121.300 -0.016 0.000 2.272 14 W HA 0.661 5.208 4.660 -0.187 0.000 0.318 14 W C 1.073 177.610 176.519 0.030 0.000 1.255 14 W CA -0.126 57.268 57.345 0.081 0.000 1.200 14 W CB 0.890 30.462 29.460 0.187 0.000 1.170 14 W HN 0.604 nan 8.180 nan 0.000 0.549 15 I N -0.721 119.991 120.570 0.237 0.000 3.145 15 I HA 0.697 4.752 4.170 -0.192 0.000 0.313 15 I C -0.925 175.298 176.117 0.176 0.000 1.122 15 I CA -1.506 59.884 61.300 0.150 0.000 0.987 15 I CB 2.309 40.345 38.000 0.060 0.000 1.236 15 I HN 0.182 nan 8.210 nan 0.000 0.453 16 E N 2.513 122.787 120.200 0.123 0.000 2.145 16 E HA 0.518 4.753 4.350 -0.192 0.000 0.270 16 E C -1.488 175.168 176.600 0.094 0.000 0.906 16 E CA -0.408 56.060 56.400 0.114 0.000 0.761 16 E CB 1.317 31.069 29.700 0.087 0.000 1.116 16 E HN 0.591 nan 8.360 nan 0.000 0.408 17 K N 2.538 123.003 120.400 0.108 0.000 2.443 17 K HA 0.291 4.496 4.320 -0.192 0.000 0.251 17 K C -0.803 175.855 176.600 0.097 0.000 0.972 17 K CA -1.059 55.284 56.287 0.094 0.000 0.833 17 K CB 1.610 34.170 32.500 0.101 0.000 1.317 17 K HN 0.643 nan 8.250 nan 0.000 0.441 18 E N 2.003 122.250 120.200 0.078 0.000 2.338 18 E HA 0.110 4.345 4.350 -0.192 0.000 0.272 18 E C -0.388 176.264 176.600 0.087 0.000 1.029 18 E CA -0.603 55.839 56.400 0.069 0.000 0.872 18 E CB 1.240 30.968 29.700 0.047 0.000 1.015 18 E HN 0.349 nan 8.360 nan 0.000 0.417 19 R N 3.590 124.139 120.500 0.081 0.000 2.538 19 R HA 0.054 4.279 4.340 -0.192 0.000 0.282 19 R C -1.783 174.555 176.300 0.063 0.000 1.009 19 R CA -0.952 55.196 56.100 0.080 0.000 1.063 19 R CB 0.274 30.558 30.300 -0.026 0.000 0.945 19 R HN 0.484 nan 8.270 nan 0.000 0.414 20 P HA 0.048 nan 4.420 nan 0.000 0.275 20 P C -0.910 176.450 177.300 0.100 0.000 1.227 20 P CA -0.253 62.918 63.100 0.118 0.000 0.781 20 P CB 1.197 33.017 31.700 0.200 0.000 0.906 21 V N 2.286 122.261 119.914 0.102 0.000 2.532 21 V HA 0.536 4.541 4.120 -0.192 0.000 0.295 21 V C 0.628 176.830 176.094 0.179 0.000 1.041 21 V CA -0.798 61.556 62.300 0.090 0.000 0.926 21 V CB 1.427 33.279 31.823 0.049 0.000 0.992 21 V HN 0.777 nan 8.190 nan 0.000 0.457 22 A N 3.005 125.901 122.820 0.127 0.000 2.309 22 A HA 0.767 4.972 4.320 -0.192 0.000 0.298 22 A C 0.604 178.258 177.584 0.116 0.000 1.165 22 A CA 0.173 52.292 52.037 0.136 0.000 0.821 22 A CB 0.676 19.691 19.000 0.025 0.000 1.102 22 A HN 1.064 nan 8.150 nan 0.000 0.500 23 G N 0.204 109.105 108.800 0.169 0.000 2.588 23 G HA2 0.386 4.231 3.960 -0.192 0.000 0.281 23 G HA3 0.386 4.231 3.960 -0.192 0.000 0.281 23 G C 0.991 175.939 174.900 0.081 0.000 1.236 23 G CA 0.324 45.505 45.100 0.135 0.000 0.969 23 G HN 0.736 nan 8.290 nan 0.000 0.504 24 S N -1.032 114.699 115.700 0.052 0.000 2.402 24 S HA -0.156 4.199 4.470 -0.192 0.000 0.233 24 S C 1.465 175.909 174.600 -0.259 0.000 1.030 24 S CA 1.575 59.706 58.200 -0.116 0.000 1.003 24 S CB -0.327 62.768 63.200 -0.176 0.000 0.813 24 S HN 0.547 nan 8.310 nan 0.000 0.477 25 Y N 1.122 121.454 120.300 0.054 0.000 2.507 25 Y HA 0.301 4.736 4.550 -0.192 0.000 0.254 25 Y C 0.410 176.335 175.900 0.042 0.000 1.171 25 Y CA -0.754 57.379 58.100 0.055 0.000 1.238 25 Y CB 0.249 38.750 38.460 0.068 0.000 1.148 25 Y HN 0.141 nan 8.280 nan 0.000 0.525 26 D N 0.205 120.676 120.400 0.117 0.000 2.549 26 D HA 0.671 5.196 4.640 -0.192 0.000 0.270 26 D C -0.368 175.892 176.300 -0.067 0.000 1.181 26 D CA -0.445 53.550 54.000 -0.009 0.000 1.070 26 D CB 1.629 42.372 40.800 -0.095 0.000 1.154 26 D HN 0.026 nan 8.370 nan 0.000 0.602 27 A N 0.169 122.886 122.820 -0.172 0.000 2.515 27 A HA 0.544 4.749 4.320 -0.192 0.000 0.298 27 A C -1.315 176.170 177.584 -0.165 0.000 1.059 27 A CA -0.640 51.321 52.037 -0.126 0.000 0.698 27 A CB 1.277 20.215 19.000 -0.103 0.000 1.289 27 A HN 0.342 nan 8.150 nan 0.000 0.404 28 I N 2.074 122.577 120.570 -0.113 0.000 2.359 28 I HA 0.546 4.601 4.170 -0.192 0.000 0.294 28 I C -0.315 175.698 176.117 -0.172 0.000 0.987 28 I CA -0.515 60.723 61.300 -0.103 0.000 1.225 28 I CB 1.123 39.080 38.000 -0.072 0.000 1.366 28 I HN 0.337 nan 8.210 nan 0.000 0.466 29 V N 6.718 126.412 119.914 -0.367 0.000 2.914 29 V HA 0.570 4.575 4.120 -0.192 0.000 0.314 29 V C -0.107 175.602 176.094 -0.641 0.000 1.084 29 V CA -0.972 61.011 62.300 -0.529 0.000 0.963 29 V CB 2.800 34.191 31.823 -0.721 0.000 1.025 29 V HN 0.830 nan 8.190 nan 0.000 0.432 30 R N 3.829 124.148 120.500 -0.302 0.000 2.514 30 R HA 0.638 4.863 4.340 -0.192 0.000 0.301 30 R C -2.933 173.339 176.300 -0.047 0.000 0.962 30 R CA -1.860 54.150 56.100 -0.150 0.000 0.882 30 R CB 2.133 32.417 30.300 -0.026 0.000 1.143 30 R HN 0.433 nan 8.270 nan 0.000 0.452 31 P HA 0.048 nan 4.420 nan 0.000 0.276 31 P C -0.132 177.271 177.300 0.172 0.000 1.230 31 P CA -0.287 62.984 63.100 0.285 0.000 0.776 31 P CB 1.265 33.211 31.700 0.411 0.000 0.888 32 L N 1.597 122.900 121.223 0.134 0.000 2.470 32 L HA 0.366 4.591 4.340 -0.192 0.000 0.219 32 L C 1.034 177.952 176.870 0.080 0.000 1.071 32 L CA 0.502 55.399 54.840 0.095 0.000 0.850 32 L CB 0.154 42.256 42.059 0.071 0.000 1.040 32 L HN 0.455 nan 8.230 nan 0.000 0.475 33 A N -0.019 122.848 122.820 0.078 0.000 2.577 33 A HA 0.621 4.826 4.320 -0.192 0.000 0.297 33 A C -1.106 176.501 177.584 0.039 0.000 1.060 33 A CA -0.427 51.632 52.037 0.037 0.000 0.697 33 A CB 1.550 20.555 19.000 0.009 0.000 1.281 33 A HN -0.104 nan 8.150 nan 0.000 0.402 34 V N -1.334 118.592 119.914 0.020 0.000 3.181 34 V HA 1.010 5.014 4.120 -0.192 0.000 0.308 34 V C -0.372 175.742 176.094 0.035 0.000 1.214 34 V CA -0.283 62.047 62.300 0.050 0.000 1.053 34 V CB 1.561 33.488 31.823 0.174 0.000 1.069 34 V HN 1.859 nan 8.190 nan 0.000 0.441 35 S N 2.154 117.902 115.700 0.079 0.000 2.572 35 S HA 0.735 5.090 4.470 -0.192 0.000 0.274 35 S C -3.102 171.571 174.600 0.121 0.000 1.150 35 S CA -0.999 57.225 58.200 0.039 0.000 0.944 35 S CB 2.355 65.540 63.200 -0.025 0.000 1.071 35 S HN 0.988 nan 8.310 nan 0.000 0.479 36 P HA 0.361 nan 4.420 nan 0.000 0.274 36 P C -0.568 176.757 177.300 0.041 0.000 1.237 36 P CA -0.380 62.840 63.100 0.201 0.000 0.793 36 P CB 0.762 32.504 31.700 0.070 0.000 0.977 37 C N 1.441 120.760 119.300 0.031 0.000 2.971 37 C HA 0.420 4.764 4.460 -0.192 0.000 0.310 37 C C 2.285 177.297 174.990 0.036 0.000 1.285 37 C CA 0.313 59.331 59.018 -0.001 0.000 1.593 37 C CB 0.772 28.479 27.740 -0.055 0.000 2.076 37 C HN 0.808 nan 8.230 nan 0.000 0.472 38 T N 0.696 115.256 114.554 0.010 0.000 2.897 38 T HA -0.162 4.073 4.350 -0.192 0.000 0.271 38 T C 1.565 176.221 174.700 -0.074 0.000 1.084 38 T CA 2.163 64.220 62.100 -0.072 0.000 1.123 38 T CB -0.571 68.272 68.868 -0.041 0.000 0.865 38 T HN 1.057 nan 8.240 nan 0.000 0.496 39 S N 1.935 117.723 115.700 0.148 0.000 2.371 39 S HA -0.143 4.212 4.470 -0.192 0.000 0.224 39 S C 1.746 176.494 174.600 0.246 0.000 1.029 39 S CA 0.965 59.336 58.200 0.286 0.000 0.978 39 S CB -0.574 62.722 63.200 0.160 0.000 0.833 39 S HN 0.451 nan 8.310 nan 0.000 0.466 40 D N 1.741 122.257 120.400 0.193 0.000 2.182 40 D HA -0.058 4.467 4.640 -0.192 0.000 0.201 40 D C 1.937 178.303 176.300 0.110 0.000 0.986 40 D CA 1.003 55.094 54.000 0.152 0.000 0.847 40 D CB -0.189 40.716 40.800 0.175 0.000 0.942 40 D HN 0.375 nan 8.370 nan 0.000 0.467 41 I N 0.884 121.514 120.570 0.099 0.000 2.233 41 I HA -0.173 3.882 4.170 -0.192 0.000 0.243 41 I C 2.316 178.526 176.117 0.155 0.000 1.093 41 I CA 1.040 62.426 61.300 0.143 0.000 1.380 41 I CB -1.210 36.826 38.000 0.059 0.000 1.067 41 I HN 0.094 nan 8.210 nan 0.000 0.413 42 H N 1.128 120.316 119.070 0.196 0.000 2.267 42 H HA -0.125 4.313 4.556 -0.196 0.000 0.297 42 H C 2.277 177.694 175.328 0.150 0.000 1.080 42 H CA 2.167 58.334 56.048 0.198 0.000 1.278 42 H CB -0.887 29.049 29.762 0.291 0.000 1.365 42 H HN 0.248 nan 8.280 nan 0.000 0.489 43 T N 1.071 115.795 114.554 0.285 0.000 2.685 43 T HA -0.130 4.105 4.350 -0.192 0.000 0.268 43 T C 2.385 177.085 174.700 0.001 0.000 1.034 43 T CA 1.697 63.881 62.100 0.139 0.000 1.149 43 T CB -0.502 68.424 68.868 0.097 0.000 0.860 43 T HN 0.066 nan 8.240 nan 0.000 0.449 44 V N 0.280 120.125 119.914 -0.115 0.000 2.278 44 V HA 0.029 4.034 4.120 -0.192 0.000 0.238 44 V C 1.924 177.800 176.094 -0.363 0.000 1.039 44 V CA 1.401 63.473 62.300 -0.380 0.000 1.017 44 V CB -0.669 30.671 31.823 -0.804 0.000 0.657 44 V HN 0.374 nan 8.190 nan 0.000 0.462 45 F N 0.276 120.258 119.950 0.054 0.000 2.780 45 F HA 0.134 4.546 4.527 -0.192 0.000 0.299 45 F C 2.016 177.853 175.800 0.061 0.000 1.146 45 F CA 0.581 58.609 58.000 0.047 0.000 1.428 45 F CB -0.312 38.709 39.000 0.036 0.000 1.115 45 F HN 0.246 nan 8.300 nan 0.000 0.583 46 E N -0.878 119.445 120.200 0.205 0.000 2.601 46 E HA 0.207 4.442 4.350 -0.192 0.000 0.219 46 E C 1.496 178.162 176.600 0.109 0.000 0.964 46 E CA 0.274 56.776 56.400 0.170 0.000 1.050 46 E CB 0.563 30.399 29.700 0.227 0.000 1.068 46 E HN 0.234 nan 8.360 nan 0.000 0.496 47 G N 1.955 110.805 108.800 0.083 0.000 2.321 47 G HA2 -0.389 3.456 3.960 -0.192 0.000 0.287 47 G HA3 -0.389 3.456 3.960 -0.192 0.000 0.287 47 G C 1.038 175.979 174.900 0.068 0.000 1.018 47 G CA 0.507 45.639 45.100 0.053 0.000 0.855 47 G HN 0.406 nan 8.290 nan 0.000 0.507 48 A N -0.917 121.972 122.820 0.115 0.000 1.978 48 A HA 0.157 4.362 4.320 -0.192 0.000 0.220 48 A C 1.847 179.515 177.584 0.140 0.000 1.170 48 A CA 1.529 53.641 52.037 0.124 0.000 0.636 48 A CB -0.050 19.101 19.000 0.251 0.000 0.810 48 A HN 0.922 nan 8.150 nan 0.000 0.448 49 L N -0.274 121.020 121.223 0.118 0.000 3.084 49 L HA 0.362 4.587 4.340 -0.192 0.000 0.238 49 L C 1.363 178.249 176.870 0.025 0.000 1.327 49 L CA -0.187 54.693 54.840 0.066 0.000 1.094 49 L CB -0.710 41.357 42.059 0.013 0.000 1.477 49 L HN 0.596 nan 8.230 nan 0.000 0.514 50 G N 1.094 109.911 108.800 0.029 0.000 2.602 50 G HA2 -0.381 3.463 3.960 -0.192 0.000 0.306 50 G HA3 -0.381 3.463 3.960 -0.192 0.000 0.306 50 G C -0.206 174.693 174.900 -0.001 0.000 1.301 50 G CA 0.300 45.407 45.100 0.011 0.000 0.974 50 G HN 0.487 nan 8.290 nan 0.000 0.547 51 D N -0.009 120.385 120.400 -0.010 0.000 2.229 51 D HA 0.697 5.222 4.640 -0.192 0.000 0.249 51 D C 0.448 176.730 176.300 -0.030 0.000 1.027 51 D CA -0.447 53.541 54.000 -0.021 0.000 0.923 51 D CB 0.585 41.374 40.800 -0.018 0.000 1.174 51 D HN 0.464 nan 8.370 nan 0.000 0.443 52 R N 1.632 122.107 120.500 -0.042 0.000 2.643 52 R HA 0.456 4.680 4.340 -0.192 0.000 0.269 52 R C -1.332 174.935 176.300 -0.054 0.000 1.037 52 R CA -0.960 55.110 56.100 -0.049 0.000 0.894 52 R CB 1.674 31.936 30.300 -0.064 0.000 1.238 52 R HN 0.339 nan 8.270 nan 0.000 0.459 53 K N 1.301 121.673 120.400 -0.047 0.000 2.378 53 K HA 0.342 4.547 4.320 -0.192 0.000 0.252 53 K C -0.349 176.224 176.600 -0.046 0.000 0.931 53 K CA -0.339 55.921 56.287 -0.046 0.000 0.794 53 K CB 0.805 33.286 32.500 -0.032 0.000 1.181 53 K HN 0.527 nan 8.250 nan 0.000 0.425 54 N N 2.460 121.127 118.700 -0.054 0.000 2.702 54 N HA -0.258 4.367 4.740 -0.192 0.000 0.255 54 N C -0.915 174.568 175.510 -0.046 0.000 0.983 54 N CA 0.979 54.000 53.050 -0.049 0.000 0.768 54 N CB -0.870 37.605 38.487 -0.020 0.000 0.918 54 N HN 0.688 nan 8.380 nan 0.000 0.540 55 M N 0.893 120.452 119.600 -0.069 0.000 2.129 55 M HA 0.316 4.681 4.480 -0.192 0.000 0.348 55 M C -0.020 176.235 176.300 -0.076 0.000 1.116 55 M CA -0.559 54.705 55.300 -0.061 0.000 1.022 55 M CB 0.693 33.249 32.600 -0.073 0.000 1.599 55 M HN 0.025 nan 8.290 nan 0.000 0.449 56 I N 5.844 126.392 120.570 -0.036 0.000 2.618 56 I HA 0.005 4.060 4.170 -0.192 0.000 0.284 56 I C -0.112 175.966 176.117 -0.065 0.000 1.146 56 I CA -0.039 61.248 61.300 -0.022 0.000 1.425 56 I CB 0.290 38.322 38.000 0.053 0.000 1.383 56 I HN 0.711 nan 8.210 nan 0.000 0.562 57 L N 5.026 126.216 121.223 -0.056 0.000 2.569 57 L HA 0.758 4.982 4.340 -0.192 0.000 0.247 57 L C 0.645 177.115 176.870 -0.667 0.000 1.135 57 L CA -0.456 54.291 54.840 -0.155 0.000 0.812 57 L CB 0.633 42.715 42.059 0.038 0.000 1.431 57 L HN 0.842 nan 8.230 nan 0.000 0.499 58 G N 0.047 108.321 108.800 -0.877 0.000 2.879 58 G HA2 -0.100 3.744 3.960 -0.192 0.000 0.686 58 G HA3 -0.100 3.744 3.960 -0.192 0.000 0.686 58 G C -0.437 174.034 174.900 -0.714 0.000 1.115 58 G CA -0.031 44.156 45.100 -1.522 0.000 0.770 58 G HN 1.146 nan 8.290 nan 0.000 0.601 59 H N -0.119 118.629 119.070 -0.536 0.000 3.394 59 H HA 0.334 4.784 4.556 -0.176 0.000 0.256 59 H C -0.157 175.009 175.328 -0.270 0.000 1.180 59 H CA 0.258 56.112 56.048 -0.323 0.000 1.064 59 H CB 0.612 30.442 29.762 0.114 0.000 1.854 59 H HN 0.548 nan 8.280 nan 0.000 0.731 60 E N 1.554 121.429 120.200 -0.541 0.000 2.141 60 E HA 0.706 4.941 4.350 -0.192 0.000 0.259 60 E C -1.040 175.418 176.600 -0.237 0.000 0.883 60 E CA -0.648 55.553 56.400 -0.332 0.000 0.744 60 E CB 2.023 31.531 29.700 -0.320 0.000 1.150 60 E HN 0.515 nan 8.360 nan 0.000 0.420 61 A N 2.140 124.847 122.820 -0.189 0.000 2.608 61 A HA 0.650 4.855 4.320 -0.192 0.000 0.292 61 A C -1.435 176.155 177.584 0.009 0.000 1.066 61 A CA -0.563 51.416 52.037 -0.096 0.000 0.676 61 A CB 1.525 20.420 19.000 -0.175 0.000 1.277 61 A HN 0.295 nan 8.150 nan 0.000 0.413 62 V N 0.359 120.311 119.914 0.063 0.000 2.823 62 V HA 0.929 4.934 4.120 -0.192 0.000 0.312 62 V C 0.661 176.829 176.094 0.123 0.000 1.072 62 V CA 0.485 62.835 62.300 0.082 0.000 0.937 62 V CB 1.838 33.689 31.823 0.048 0.000 1.013 62 V HN 1.866 nan 8.190 nan 0.000 0.430 63 G N 2.769 111.637 108.800 0.113 0.000 2.650 63 G HA2 0.600 4.445 3.960 -0.192 0.000 0.310 63 G HA3 0.600 4.445 3.960 -0.192 0.000 0.310 63 G C -1.673 173.251 174.900 0.039 0.000 1.270 63 G CA -0.526 44.627 45.100 0.089 0.000 0.810 63 G HN 0.544 nan 8.290 nan 0.000 0.493 64 E N -0.533 119.671 120.200 0.007 0.000 2.199 64 E HA 0.507 4.742 4.350 -0.192 0.000 0.269 64 E C -0.827 175.754 176.600 -0.032 0.000 0.899 64 E CA -0.764 55.639 56.400 0.005 0.000 0.772 64 E CB 3.019 32.732 29.700 0.022 0.000 1.155 64 E HN 0.203 nan 8.360 nan 0.000 0.408 65 V N 3.143 123.049 119.914 -0.013 0.000 2.508 65 V HA -0.010 3.995 4.120 -0.192 0.000 0.281 65 V C 1.045 177.134 176.094 -0.009 0.000 1.041 65 V CA 0.207 62.490 62.300 -0.028 0.000 1.016 65 V CB 0.995 32.827 31.823 0.015 0.000 0.984 65 V HN 0.690 nan 8.190 nan 0.000 0.478 66 V N 1.382 121.281 119.914 -0.025 0.000 3.604 66 V HA 0.511 4.516 4.120 -0.192 0.000 0.277 66 V C 0.347 176.420 176.094 -0.034 0.000 1.399 66 V CA 0.389 62.683 62.300 -0.011 0.000 1.034 66 V CB 0.226 32.060 31.823 0.018 0.000 0.824 66 V HN 0.853 nan 8.190 nan 0.000 0.439 67 E N 0.528 120.703 120.200 -0.043 0.000 2.381 67 E HA 0.543 4.778 4.350 -0.192 0.000 0.286 67 E C -1.767 174.813 176.600 -0.033 0.000 0.960 67 E CA -0.388 55.986 56.400 -0.043 0.000 0.793 67 E CB 2.822 32.482 29.700 -0.067 0.000 1.225 67 E HN 0.409 nan 8.360 nan 0.000 0.420 68 V N 0.532 120.436 119.914 -0.018 0.000 2.876 68 V HA 0.905 4.910 4.120 -0.192 0.000 0.312 68 V C 0.427 176.508 176.094 -0.021 0.000 1.085 68 V CA -0.261 62.034 62.300 -0.009 0.000 0.945 68 V CB 1.503 33.341 31.823 0.025 0.000 1.017 68 V HN 0.686 nan 8.190 nan 0.000 0.428 69 G N 1.585 110.368 108.800 -0.029 0.000 2.667 69 G HA2 0.362 4.207 3.960 -0.192 0.000 0.250 69 G HA3 0.362 4.207 3.960 -0.192 0.000 0.250 69 G C 1.062 175.908 174.900 -0.090 0.000 1.212 69 G CA 0.169 45.235 45.100 -0.056 0.000 0.874 69 G HN 1.698 nan 8.290 nan 0.000 0.561 70 S N -0.689 114.945 115.700 -0.111 0.000 2.442 70 S HA -0.067 4.288 4.470 -0.192 0.000 0.236 70 S C 1.343 175.840 174.600 -0.171 0.000 1.007 70 S CA 1.359 59.491 58.200 -0.114 0.000 0.965 70 S CB 0.051 63.195 63.200 -0.094 0.000 0.773 70 S HN 0.540 nan 8.310 nan 0.000 0.504 71 E N 0.990 120.998 120.200 -0.320 0.000 2.474 71 E HA 0.272 4.507 4.350 -0.192 0.000 0.195 71 E C -0.064 176.391 176.600 -0.241 0.000 1.039 71 E CA -0.082 56.058 56.400 -0.434 0.000 0.881 71 E CB 0.347 29.339 29.700 -1.180 0.000 0.970 71 E HN 0.374 nan 8.360 nan 0.000 0.486 72 V N 2.134 121.972 119.914 -0.127 0.000 2.572 72 V HA -0.004 4.001 4.120 -0.192 0.000 0.291 72 V C 1.302 177.409 176.094 0.021 0.000 1.039 72 V CA 0.675 62.984 62.300 0.016 0.000 1.055 72 V CB 1.060 32.917 31.823 0.058 0.000 0.969 72 V HN 0.081 nan 8.190 nan 0.000 0.482 73 K N 1.672 122.099 120.400 0.045 0.000 2.436 73 K HA 0.157 4.362 4.320 -0.192 0.000 0.198 73 K C 0.416 176.983 176.600 -0.055 0.000 1.174 73 K CA 0.020 56.306 56.287 -0.001 0.000 0.951 73 K CB 0.528 33.029 32.500 0.002 0.000 1.040 73 K HN 0.567 nan 8.250 nan 0.000 0.536 74 D N -0.097 120.246 120.400 -0.095 0.000 2.369 74 D HA 0.124 4.649 4.640 -0.192 0.000 0.211 74 D C -0.404 175.478 176.300 -0.696 0.000 1.077 74 D CA 0.432 54.205 54.000 -0.378 0.000 0.842 74 D CB 0.380 40.887 40.800 -0.488 0.000 0.947 74 D HN -0.035 nan 8.370 nan 0.000 0.509 75 F N 0.845 120.796 119.950 0.003 0.000 2.576 75 F HA 0.380 4.794 4.527 -0.188 0.000 0.313 75 F C 0.254 176.051 175.800 -0.005 0.000 1.078 75 F CA -1.111 56.890 58.000 0.002 0.000 0.921 75 F CB 2.014 41.019 39.000 0.009 0.000 1.232 75 F HN -0.367 nan 8.300 nan 0.000 0.459 76 K N 0.635 121.139 120.400 0.173 0.000 2.509 76 K HA 0.695 4.900 4.320 -0.192 0.000 0.266 76 K C -3.357 173.290 176.600 0.079 0.000 0.987 76 K CA -2.402 53.938 56.287 0.088 0.000 0.868 76 K CB 1.896 34.420 32.500 0.040 0.000 1.421 76 K HN 0.098 nan 8.250 nan 0.000 0.444 77 P HA -0.003 nan 4.420 nan 0.000 0.264 77 P C 0.510 177.832 177.300 0.037 0.000 1.183 77 P CA 1.515 64.634 63.100 0.031 0.000 0.763 77 P CB 0.602 32.311 31.700 0.014 0.000 0.807 78 G N 2.111 110.934 108.800 0.038 0.000 2.284 78 G HA2 -0.175 3.669 3.960 -0.192 0.000 0.216 78 G HA3 -0.175 3.669 3.960 -0.192 0.000 0.216 78 G C -0.091 174.841 174.900 0.053 0.000 1.009 78 G CA -0.405 44.718 45.100 0.039 0.000 0.625 78 G HN 0.506 nan 8.290 nan 0.000 0.501 79 D N 2.034 122.481 120.400 0.078 0.000 2.455 79 D HA 0.340 4.865 4.640 -0.192 0.000 0.241 79 D C 0.920 177.276 176.300 0.093 0.000 1.138 79 D CA 0.313 54.379 54.000 0.110 0.000 0.877 79 D CB 0.441 41.368 40.800 0.212 0.000 1.187 79 D HN 0.444 nan 8.370 nan 0.000 0.451 80 R N 1.259 121.812 120.500 0.087 0.000 2.265 80 R HA 0.468 4.693 4.340 -0.192 0.000 0.319 80 R C -0.154 176.197 176.300 0.085 0.000 1.006 80 R CA -0.802 55.340 56.100 0.070 0.000 0.880 80 R CB 1.035 31.369 30.300 0.057 0.000 1.077 80 R HN 0.248 nan 8.270 nan 0.000 0.454 81 V N 0.055 120.006 119.914 0.061 0.000 2.962 81 V HA 0.604 4.609 4.120 -0.192 0.000 0.313 81 V C -0.010 176.115 176.094 0.051 0.000 1.099 81 V CA -1.221 61.109 62.300 0.051 0.000 0.971 81 V CB 2.080 33.878 31.823 -0.041 0.000 1.028 81 V HN 0.611 nan 8.190 nan 0.000 0.430 82 I N 2.553 123.153 120.570 0.050 0.000 2.342 82 I HA 0.456 4.511 4.170 -0.192 0.000 0.291 82 I C -0.561 175.591 176.117 0.057 0.000 1.010 82 I CA -0.668 60.661 61.300 0.049 0.000 1.308 82 I CB 1.815 39.840 38.000 0.041 0.000 1.400 82 I HN 0.462 nan 8.210 nan 0.000 0.488 83 V N 8.690 128.651 119.914 0.080 0.000 2.313 83 V HA 0.275 4.280 4.120 -0.192 0.000 0.278 83 V C -2.022 174.148 176.094 0.127 0.000 1.017 83 V CA -1.763 60.615 62.300 0.130 0.000 0.823 83 V CB 1.042 32.988 31.823 0.205 0.000 1.010 83 V HN 0.593 nan 8.190 nan 0.000 0.443 84 P HA 0.039 nan 4.420 nan 0.000 0.268 84 P C 1.221 178.631 177.300 0.183 0.000 1.204 84 P CA -0.080 63.087 63.100 0.112 0.000 0.768 84 P CB 0.964 32.724 31.700 0.098 0.000 0.842 85 C N 1.096 120.491 119.300 0.158 0.000 2.410 85 C HA -0.019 4.325 4.460 -0.192 0.000 0.281 85 C C 1.040 176.157 174.990 0.211 0.000 1.318 85 C CA 0.541 59.726 59.018 0.279 0.000 1.776 85 C CB -1.925 25.988 27.740 0.289 0.000 1.942 85 C HN 0.510 nan 8.230 nan 0.000 0.508 86 T N 2.315 116.916 114.554 0.078 0.000 2.743 86 T HA 0.484 4.719 4.350 -0.192 0.000 0.292 86 T C 0.184 174.892 174.700 0.014 0.000 0.972 86 T CA 0.383 62.491 62.100 0.013 0.000 0.967 86 T CB 0.873 69.709 68.868 -0.053 0.000 0.926 86 T HN 0.638 nan 8.240 nan 0.000 0.459 87 T N 1.992 116.511 114.554 -0.058 0.000 3.241 87 T HA 0.464 4.699 4.350 -0.192 0.000 0.387 87 T C -2.962 171.681 174.700 -0.095 0.000 1.451 87 T CA -2.202 59.881 62.100 -0.028 0.000 1.363 87 T CB 0.561 69.371 68.868 -0.096 0.000 1.074 87 T HN 0.150 nan 8.240 nan 0.000 0.598 88 P HA 0.247 nan 4.420 nan 0.000 0.270 88 P C -0.440 176.601 177.300 -0.432 0.000 1.223 88 P CA -0.274 62.553 63.100 -0.455 0.000 0.785 88 P CB 0.524 31.663 31.700 -0.936 0.000 0.923 89 D N 1.125 121.331 120.400 -0.323 0.000 2.347 89 D HA 0.047 4.572 4.640 -0.192 0.000 0.235 89 D C 0.388 176.539 176.300 -0.249 0.000 1.149 89 D CA 0.028 53.936 54.000 -0.154 0.000 0.850 89 D CB 0.304 41.055 40.800 -0.081 0.000 1.061 89 D HN 0.436 nan 8.370 nan 0.000 0.487 90 W N 1.595 122.893 121.300 -0.003 0.000 2.825 90 W HA -0.000 4.558 4.660 -0.169 0.000 0.243 90 W C 1.000 177.514 176.519 -0.008 0.000 1.293 90 W CA -0.241 57.103 57.345 -0.002 0.000 1.403 90 W CB 0.199 29.657 29.460 -0.003 0.000 1.134 90 W HN -0.027 nan 8.180 nan 0.000 0.666 91 R N 1.243 121.810 120.500 0.111 0.000 2.937 91 R HA 0.252 4.477 4.340 -0.192 0.000 0.264 91 R C -0.167 176.145 176.300 0.021 0.000 1.334 91 R CA -0.057 56.080 56.100 0.063 0.000 1.516 91 R CB 0.203 30.520 30.300 0.029 0.000 1.187 91 R HN -0.112 nan 8.270 nan 0.000 0.609 92 S N -0.575 115.137 115.700 0.020 0.000 2.638 92 S HA 0.359 4.714 4.470 -0.192 0.000 0.274 92 S C 0.601 175.215 174.600 0.024 0.000 1.157 92 S CA -1.009 57.193 58.200 0.005 0.000 0.826 92 S CB 1.160 64.347 63.200 -0.022 0.000 1.139 92 S HN 0.289 nan 8.310 nan 0.000 0.474 93 L N 0.437 121.674 121.223 0.024 0.000 2.313 93 L HA 0.070 4.295 4.340 -0.192 0.000 0.214 93 L C 2.175 179.081 176.870 0.059 0.000 1.119 93 L CA 1.017 55.881 54.840 0.039 0.000 0.809 93 L CB -0.624 41.454 42.059 0.030 0.000 0.933 93 L HN 0.709 nan 8.230 nan 0.000 0.449 94 E N -0.011 120.223 120.200 0.058 0.000 2.106 94 E HA -0.153 4.082 4.350 -0.192 0.000 0.192 94 E C 2.253 178.923 176.600 0.117 0.000 0.984 94 E CA 0.836 57.299 56.400 0.105 0.000 0.806 94 E CB -0.187 29.573 29.700 0.100 0.000 0.750 94 E HN 0.159 nan 8.360 nan 0.000 0.458 95 V N 0.943 120.888 119.914 0.053 0.000 2.358 95 V HA -0.271 3.734 4.120 -0.192 0.000 0.246 95 V C 2.105 178.254 176.094 0.092 0.000 1.047 95 V CA 1.781 64.111 62.300 0.050 0.000 1.035 95 V CB -0.457 31.395 31.823 0.049 0.000 0.658 95 V HN 0.300 nan 8.190 nan 0.000 0.452 96 Q N -0.203 119.649 119.800 0.086 0.000 2.226 96 Q HA -0.114 4.111 4.340 -0.192 0.000 0.204 96 Q C 2.128 178.177 176.000 0.081 0.000 0.975 96 Q CA 1.539 57.389 55.803 0.079 0.000 0.866 96 Q CB -0.276 28.501 28.738 0.064 0.000 0.915 96 Q HN 0.671 nan 8.270 nan 0.000 0.440 97 A N -0.125 122.761 122.820 0.110 0.000 2.251 97 A HA 0.316 4.521 4.320 -0.192 0.000 0.209 97 A C 1.362 179.026 177.584 0.133 0.000 1.187 97 A CA 0.732 52.859 52.037 0.150 0.000 0.823 97 A CB 0.007 19.132 19.000 0.209 0.000 0.846 97 A HN 0.420 nan 8.150 nan 0.000 0.486 98 G N -2.067 106.758 108.800 0.041 0.000 2.130 98 G HA2 -0.207 3.637 3.960 -0.192 0.000 0.216 98 G HA3 -0.207 3.637 3.960 -0.192 0.000 0.216 98 G C -0.171 174.448 174.900 -0.468 0.000 0.999 98 G CA 0.094 45.090 45.100 -0.174 0.000 0.686 98 G HN 0.445 nan 8.290 nan 0.000 0.515 99 F N -0.275 119.717 119.950 0.070 0.000 2.710 99 F HA 0.403 4.798 4.527 -0.220 0.000 0.345 99 F C -1.304 174.483 175.800 -0.022 0.000 1.362 99 F CA -1.996 56.054 58.000 0.085 0.000 1.175 99 F CB 1.867 40.983 39.000 0.193 0.000 1.561 99 F HN -0.103 nan 8.300 nan 0.000 0.593 100 P HA -0.194 nan 4.420 nan 0.000 0.218 100 P C 1.295 178.407 177.300 -0.313 0.000 1.148 100 P CA 1.461 64.355 63.100 -0.345 0.000 0.822 100 P CB 0.242 31.555 31.700 -0.645 0.000 0.784 101 Q N -1.646 117.999 119.800 -0.259 0.000 2.297 101 Q HA -0.173 4.052 4.340 -0.192 0.000 0.208 101 Q C 0.678 176.360 176.000 -0.531 0.000 0.981 101 Q CA 1.361 56.916 55.803 -0.414 0.000 0.876 101 Q CB -0.798 27.628 28.738 -0.520 0.000 0.921 101 Q HN 0.574 nan 8.270 nan 0.000 0.446 102 H N -1.700 117.384 119.070 0.024 0.000 2.467 102 H HA 0.309 4.811 4.556 -0.089 0.000 0.275 102 H C -0.536 174.785 175.328 -0.013 0.000 1.131 102 H CA -0.357 55.703 56.048 0.020 0.000 0.989 102 H CB 0.673 30.449 29.762 0.023 0.000 1.696 102 H HN -0.060 nan 8.280 nan 0.000 0.574 103 S N 1.944 117.627 115.700 -0.028 0.000 2.509 103 S HA -0.045 4.310 4.470 -0.192 0.000 0.287 103 S C 0.601 175.180 174.600 -0.034 0.000 1.248 103 S CA -0.165 57.996 58.200 -0.065 0.000 1.089 103 S CB -0.149 62.934 63.200 -0.196 0.000 0.900 103 S HN 0.729 nan 8.310 nan 0.000 0.496 104 N N 2.272 120.960 118.700 -0.021 0.000 2.776 104 N HA -0.142 4.483 4.740 -0.192 0.000 0.250 104 N C 0.024 175.517 175.510 -0.029 0.000 1.112 104 N CA 1.395 54.423 53.050 -0.036 0.000 0.733 104 N CB -1.647 36.801 38.487 -0.066 0.000 1.097 104 N HN 1.210 nan 8.380 nan 0.000 0.558 105 G N -0.499 108.310 108.800 0.015 0.000 2.317 105 G HA2 0.113 3.958 3.960 -0.192 0.000 0.445 105 G HA3 0.113 3.958 3.960 -0.192 0.000 0.445 105 G C -0.499 174.467 174.900 0.109 0.000 1.486 105 G CA -0.328 44.789 45.100 0.029 0.000 0.991 105 G HN 0.235 nan 8.290 nan 0.000 0.660 106 M N 2.016 121.674 119.600 0.096 0.000 2.390 106 M HA 0.369 4.734 4.480 -0.192 0.000 0.353 106 M C 1.339 177.801 176.300 0.270 0.000 1.623 106 M CA 0.667 56.069 55.300 0.171 0.000 1.065 106 M CB -0.502 32.137 32.600 0.065 0.000 2.025 106 M HN 1.098 nan 8.290 nan 0.000 0.461 107 L N 3.125 124.617 121.223 0.449 0.000 5.051 107 L HA -0.342 3.883 4.340 -0.192 0.000 0.432 107 L C 1.416 178.401 176.870 0.191 0.000 1.055 107 L CA 0.540 55.540 54.840 0.267 0.000 1.095 107 L CB -2.306 39.940 42.059 0.312 0.000 1.957 107 L HN 0.909 nan 8.230 nan 0.000 0.727 108 A N 0.403 123.331 122.820 0.181 0.000 2.131 108 A HA 0.014 4.219 4.320 -0.192 0.000 0.220 108 A C 2.157 179.828 177.584 0.145 0.000 1.158 108 A CA 2.046 54.216 52.037 0.222 0.000 0.665 108 A CB -0.603 18.459 19.000 0.104 0.000 0.795 108 A HN 0.634 nan 8.150 nan 0.000 0.460 109 G N -1.873 106.931 108.800 0.006 0.000 2.471 109 G HA2 -0.104 3.741 3.960 -0.192 0.000 0.219 109 G HA3 -0.104 3.741 3.960 -0.192 0.000 0.219 109 G C 0.465 175.339 174.900 -0.043 0.000 1.125 109 G CA 0.571 45.622 45.100 -0.082 0.000 0.775 109 G HN 0.623 nan 8.290 nan 0.000 0.548 110 W N 2.282 123.437 121.300 -0.243 0.000 2.360 110 W HA 0.565 5.101 4.660 -0.206 0.000 0.344 110 W C 0.799 176.987 176.519 -0.552 0.000 1.025 110 W CA -1.833 55.304 57.345 -0.347 0.000 1.480 110 W CB 0.485 29.744 29.460 -0.336 0.000 1.350 110 W HN -0.052 nan 8.180 nan 0.000 0.382 111 K N 3.946 123.962 120.400 -0.639 0.000 2.168 111 K HA 0.061 4.266 4.320 -0.192 0.000 0.201 111 K C 0.281 176.327 176.600 -0.923 0.000 1.049 111 K CA 0.184 55.837 56.287 -1.056 0.000 0.974 111 K CB -0.170 31.965 32.500 -0.608 0.000 0.792 111 K HN 0.026 nan 8.250 nan 0.000 0.463 112 F N 3.222 122.921 119.950 -0.418 0.000 2.602 112 F HA -0.112 4.299 4.527 -0.194 0.000 0.385 112 F C 1.012 176.564 175.800 -0.414 0.000 1.063 112 F CA 0.324 58.142 58.000 -0.304 0.000 1.233 112 F CB -0.364 38.562 39.000 -0.123 0.000 1.067 112 F HN 0.216 nan 8.300 nan 0.000 0.564 113 S N 0.948 116.551 115.700 -0.162 0.000 3.559 113 S HA -0.321 4.034 4.470 -0.192 0.000 0.369 113 S C 0.624 174.931 174.600 -0.487 0.000 0.987 113 S CA 1.041 59.104 58.200 -0.230 0.000 1.187 113 S CB -1.578 61.559 63.200 -0.106 0.000 0.914 113 S HN 0.906 nan 8.310 nan 0.000 0.480 114 N N 0.683 118.926 118.700 -0.761 0.000 2.509 114 N HA 0.217 4.842 4.740 -0.192 0.000 0.254 114 N C 0.476 175.642 175.510 -0.573 0.000 1.064 114 N CA 1.105 53.523 53.050 -1.053 0.000 0.865 114 N CB 0.358 37.711 38.487 -1.890 0.000 1.659 114 N HN 0.989 nan 8.380 nan 0.000 0.495 115 F N -0.207 119.534 119.950 -0.350 0.000 3.126 115 F HA 0.528 4.943 4.527 -0.187 0.000 0.327 115 F C -0.712 174.980 175.800 -0.179 0.000 1.284 115 F CA -0.815 57.048 58.000 -0.228 0.000 0.906 115 F CB -0.594 38.278 39.000 -0.213 0.000 1.599 115 F HN -0.146 nan 8.300 nan 0.000 0.490 116 K N 1.330 121.650 120.400 -0.133 0.000 2.535 116 K HA 0.249 4.454 4.320 -0.192 0.000 0.251 116 K C -1.169 175.411 176.600 -0.033 0.000 0.942 116 K CA -0.525 55.740 56.287 -0.037 0.000 0.798 116 K CB 1.688 34.133 32.500 -0.092 0.000 1.267 116 K HN -0.005 nan 8.250 nan 0.000 0.434 117 D N 2.382 122.808 120.400 0.042 0.000 2.533 117 D HA -0.008 4.516 4.640 -0.192 0.000 0.236 117 D C 0.569 176.936 176.300 0.112 0.000 1.137 117 D CA 0.819 54.856 54.000 0.061 0.000 0.867 117 D CB 1.068 41.928 40.800 0.099 0.000 1.170 117 D HN 0.715 nan 8.370 nan 0.000 0.474 118 G N 0.341 109.135 108.800 -0.010 0.000 2.489 118 G HA2 0.235 4.080 3.960 -0.192 0.000 0.271 118 G HA3 0.235 4.080 3.960 -0.192 0.000 0.271 118 G C 1.206 175.884 174.900 -0.370 0.000 1.427 118 G CA -0.037 44.960 45.100 -0.172 0.000 1.057 118 G HN 0.380 nan 8.290 nan 0.000 0.532 119 V N -3.290 116.168 119.914 -0.760 0.000 3.541 119 V HA 0.292 4.296 4.120 -0.192 0.000 0.267 119 V C 0.892 176.930 176.094 -0.093 0.000 1.213 119 V CA 0.245 62.070 62.300 -0.792 0.000 1.149 119 V CB -0.722 30.365 31.823 -1.226 0.000 0.822 119 V HN 0.298 nan 8.190 nan 0.000 0.462 120 F N 3.133 123.004 119.950 -0.131 0.000 2.798 120 F HA 0.724 5.143 4.527 -0.180 0.000 0.324 120 F C 1.124 176.996 175.800 0.120 0.000 1.210 120 F CA -0.594 57.342 58.000 -0.106 0.000 1.379 120 F CB -0.680 38.227 39.000 -0.155 0.000 1.368 120 F HN 0.324 nan 8.300 nan 0.000 0.565 121 G N -0.692 108.422 108.800 0.524 0.000 2.672 121 G HA2 0.310 4.155 3.960 -0.192 0.000 0.292 121 G HA3 0.310 4.155 3.960 -0.192 0.000 0.292 121 G C 0.418 175.627 174.900 0.516 0.000 1.375 121 G CA -0.562 44.897 45.100 0.597 0.000 0.890 121 G HN 0.159 nan 8.290 nan 0.000 0.476 122 E N -1.063 119.188 120.200 0.085 0.000 2.160 122 E HA -0.080 4.155 4.350 -0.192 0.000 0.195 122 E C -0.404 175.801 176.600 -0.659 0.000 0.991 122 E CA 1.495 57.601 56.400 -0.490 0.000 0.810 122 E CB -0.052 29.212 29.700 -0.727 0.000 0.742 122 E HN 0.477 nan 8.360 nan 0.000 0.466 123 Y N -1.530 118.857 120.300 0.146 0.000 2.597 123 Y HA 0.408 4.842 4.550 -0.194 0.000 0.340 123 Y C -0.564 175.454 175.900 0.196 0.000 1.097 123 Y CA -1.596 56.534 58.100 0.050 0.000 1.037 123 Y CB 1.363 39.827 38.460 0.007 0.000 1.305 123 Y HN -0.128 nan 8.280 nan 0.000 0.463 124 F N -1.429 118.678 119.950 0.261 0.000 2.645 124 F HA 0.557 4.973 4.527 -0.185 0.000 0.310 124 F C -1.295 174.668 175.800 0.272 0.000 1.102 124 F CA -1.110 57.025 58.000 0.225 0.000 0.952 124 F CB 1.500 40.557 39.000 0.096 0.000 1.326 124 F HN 0.570 nan 8.300 nan 0.000 0.456 125 H N 1.465 120.835 119.070 0.499 0.000 2.473 125 H HA 0.703 5.141 4.556 -0.197 0.000 0.327 125 H C -1.648 173.965 175.328 0.475 0.000 1.105 125 H CA -0.489 55.771 56.048 0.354 0.000 1.280 125 H CB 1.883 31.785 29.762 0.234 0.000 1.450 125 H HN 0.633 nan 8.280 nan 0.000 0.492 126 V N 7.229 127.110 119.914 -0.055 0.000 2.407 126 V HA 0.087 4.092 4.120 -0.192 0.000 0.291 126 V C 0.074 176.053 176.094 -0.191 0.000 1.018 126 V CA -1.139 61.205 62.300 0.073 0.000 0.842 126 V CB 1.352 33.266 31.823 0.151 0.000 0.996 126 V HN 0.831 nan 8.190 nan 0.000 0.426 127 N N 3.420 122.139 118.700 0.033 0.000 2.520 127 N HA 0.073 4.697 4.740 -0.192 0.000 0.273 127 N C -0.034 175.544 175.510 0.113 0.000 1.155 127 N CA -0.176 52.949 53.050 0.125 0.000 0.967 127 N CB 1.063 39.672 38.487 0.203 0.000 1.092 127 N HN 0.699 nan 8.380 nan 0.000 0.457 128 D N 0.481 120.967 120.400 0.144 0.000 3.082 128 D HA -0.195 4.330 4.640 -0.192 0.000 0.234 128 D C 1.055 177.442 176.300 0.144 0.000 1.159 128 D CA 0.718 54.827 54.000 0.183 0.000 0.875 128 D CB -0.768 40.161 40.800 0.214 0.000 0.946 128 D HN 0.731 nan 8.370 nan 0.000 0.411 129 A N 2.498 125.381 122.820 0.105 0.000 1.903 129 A HA -0.270 3.935 4.320 -0.192 0.000 0.219 129 A C 1.892 179.553 177.584 0.127 0.000 1.191 129 A CA 2.110 54.166 52.037 0.032 0.000 0.638 129 A CB -0.183 18.838 19.000 0.035 0.000 0.823 129 A HN 0.508 nan 8.150 nan 0.000 0.451 130 D N -0.956 119.606 120.400 0.270 0.000 2.218 130 D HA -0.102 4.423 4.640 -0.192 0.000 0.204 130 D C 1.727 178.144 176.300 0.195 0.000 0.976 130 D CA 1.078 55.277 54.000 0.333 0.000 0.853 130 D CB -0.160 40.767 40.800 0.213 0.000 0.939 130 D HN 0.344 nan 8.370 nan 0.000 0.481 131 M N -0.467 119.188 119.600 0.092 0.000 2.465 131 M HA 0.081 4.446 4.480 -0.192 0.000 0.249 131 M C 0.529 176.838 176.300 0.015 0.000 1.130 131 M CA 0.462 55.712 55.300 -0.082 0.000 1.067 131 M CB 0.208 32.687 32.600 -0.201 0.000 1.394 131 M HN -0.103 nan 8.290 nan 0.000 0.483 132 N N 0.134 118.901 118.700 0.112 0.000 2.194 132 N HA 0.349 4.974 4.740 -0.192 0.000 0.231 132 N C -0.365 175.168 175.510 0.040 0.000 1.247 132 N CA 0.145 53.280 53.050 0.142 0.000 0.884 132 N CB 1.873 40.477 38.487 0.195 0.000 1.146 132 N HN 0.247 nan 8.380 nan 0.000 0.516 133 L N 0.260 121.436 121.223 -0.078 0.000 2.323 133 L HA 0.862 5.087 4.340 -0.192 0.000 0.265 133 L C -0.558 176.299 176.870 -0.021 0.000 1.012 133 L CA -1.012 53.669 54.840 -0.265 0.000 0.820 133 L CB 2.167 43.650 42.059 -0.960 0.000 1.334 133 L HN -0.142 nan 8.230 nan 0.000 0.427 134 A N 1.992 124.837 122.820 0.041 0.000 2.422 134 A HA 0.662 4.867 4.320 -0.192 0.000 0.302 134 A C -0.842 176.873 177.584 0.219 0.000 1.041 134 A CA -0.563 51.601 52.037 0.211 0.000 0.708 134 A CB 1.332 20.404 19.000 0.120 0.000 1.257 134 A HN 0.451 nan 8.150 nan 0.000 0.414 135 I N 2.258 122.998 120.570 0.283 0.000 2.618 135 I HA 0.038 4.093 4.170 -0.192 0.000 0.284 135 I C 0.216 176.398 176.117 0.108 0.000 1.146 135 I CA -0.081 61.344 61.300 0.209 0.000 1.425 135 I CB 0.628 38.719 38.000 0.151 0.000 1.383 135 I HN 0.653 nan 8.210 nan 0.000 0.562 136 L N 10.308 131.583 121.223 0.087 0.000 2.361 136 L HA 0.390 4.615 4.340 -0.192 0.000 0.278 136 L C -2.223 174.670 176.870 0.037 0.000 1.113 136 L CA -1.136 53.735 54.840 0.053 0.000 0.849 136 L CB 0.292 42.381 42.059 0.049 0.000 1.155 136 L HN 0.339 nan 8.230 nan 0.000 0.452 137 P HA 0.010 nan 4.420 nan 0.000 0.266 137 P C 0.196 177.501 177.300 0.007 0.000 1.195 137 P CA -0.023 63.079 63.100 0.003 0.000 0.768 137 P CB 0.543 32.231 31.700 -0.019 0.000 0.838 138 K N 2.604 123.008 120.400 0.006 0.000 2.089 138 K HA -0.222 3.983 4.320 -0.192 0.000 0.210 138 K C 0.506 177.111 176.600 0.008 0.000 1.048 138 K CA 1.828 58.121 56.287 0.010 0.000 0.926 138 K CB -0.116 32.388 32.500 0.007 0.000 0.714 138 K HN 0.423 nan 8.250 nan 0.000 0.448 139 D N 0.072 120.473 120.400 0.002 0.000 2.349 139 D HA -0.005 4.520 4.640 -0.192 0.000 0.214 139 D C 0.329 176.631 176.300 0.003 0.000 1.063 139 D CA 0.095 54.097 54.000 0.003 0.000 0.847 139 D CB 0.166 40.966 40.800 -0.000 0.000 0.933 139 D HN 0.313 nan 8.370 nan 0.000 0.513 140 M N 2.232 121.834 119.600 0.002 0.000 2.217 140 M HA 0.187 4.551 4.480 -0.192 0.000 0.352 140 M C -2.443 173.862 176.300 0.009 0.000 1.376 140 M CA -1.241 54.061 55.300 0.003 0.000 1.107 140 M CB 0.933 33.532 32.600 -0.001 0.000 1.723 140 M HN -0.358 nan 8.290 nan 0.000 0.461 141 P HA 0.013 nan 4.420 nan 0.000 0.267 141 P C 0.367 177.672 177.300 0.008 0.000 1.205 141 P CA 0.034 63.140 63.100 0.010 0.000 0.765 141 P CB 0.515 32.220 31.700 0.008 0.000 0.828 142 L N 2.388 123.617 121.223 0.010 0.000 2.013 142 L HA -0.281 3.943 4.340 -0.192 0.000 0.212 142 L C 1.938 178.806 176.870 -0.005 0.000 1.073 142 L CA 1.822 56.666 54.840 0.007 0.000 0.753 142 L CB -0.801 41.264 42.059 0.009 0.000 0.890 142 L HN 0.392 nan 8.230 nan 0.000 0.432 143 E N 0.130 120.323 120.200 -0.013 0.000 2.085 143 E HA -0.206 4.029 4.350 -0.192 0.000 0.194 143 E C 1.904 178.498 176.600 -0.011 0.000 0.994 143 E CA 1.390 57.777 56.400 -0.020 0.000 0.801 143 E CB -0.365 29.319 29.700 -0.027 0.000 0.743 143 E HN 0.432 nan 8.360 nan 0.000 0.453 144 N N 0.582 119.280 118.700 -0.004 0.000 2.106 144 N HA -0.070 4.555 4.740 -0.192 0.000 0.188 144 N C 1.703 177.208 175.510 -0.008 0.000 1.029 144 N CA 1.556 54.607 53.050 0.002 0.000 0.848 144 N CB -0.670 37.824 38.487 0.012 0.000 1.007 144 N HN 0.249 nan 8.380 nan 0.000 0.423 145 A N 0.710 123.526 122.820 -0.006 0.000 1.940 145 A HA -0.107 4.098 4.320 -0.192 0.000 0.219 145 A C 2.386 179.959 177.584 -0.018 0.000 1.176 145 A CA 1.395 53.427 52.037 -0.009 0.000 0.631 145 A CB -0.865 18.137 19.000 0.003 0.000 0.814 145 A HN 0.119 nan 8.150 nan 0.000 0.446 146 V N 0.065 119.969 119.914 -0.018 0.000 2.469 146 V HA -0.290 3.714 4.120 -0.192 0.000 0.251 146 V C 2.509 178.575 176.094 -0.048 0.000 1.064 146 V CA 1.866 64.147 62.300 -0.031 0.000 1.066 146 V CB -0.729 31.076 31.823 -0.029 0.000 0.667 146 V HN 0.528 nan 8.190 nan 0.000 0.461 147 M N -0.942 118.632 119.600 -0.044 0.000 2.460 147 M HA -0.036 4.329 4.480 -0.192 0.000 0.263 147 M C 2.038 178.285 176.300 -0.088 0.000 1.071 147 M CA 1.548 56.812 55.300 -0.059 0.000 1.096 147 M CB -0.929 31.646 32.600 -0.042 0.000 1.408 147 M HN 0.347 nan 8.290 nan 0.000 0.463 148 I N 0.156 120.678 120.570 -0.081 0.000 2.353 148 I HA -0.235 3.820 4.170 -0.192 0.000 0.248 148 I C 2.476 178.545 176.117 -0.080 0.000 1.119 148 I CA 1.619 62.859 61.300 -0.100 0.000 1.417 148 I CB -0.750 37.209 38.000 -0.068 0.000 1.078 148 I HN 0.357 nan 8.210 nan 0.000 0.421 149 T N -2.048 112.473 114.554 -0.054 0.000 2.778 149 T HA -0.270 3.964 4.350 -0.192 0.000 0.269 149 T C 1.379 176.057 174.700 -0.036 0.000 1.050 149 T CA 2.245 64.325 62.100 -0.032 0.000 1.137 149 T CB -0.108 68.738 68.868 -0.038 0.000 0.860 149 T HN 0.433 nan 8.240 nan 0.000 0.468 150 D N -1.279 119.082 120.400 -0.066 0.000 2.017 150 D HA 0.167 4.692 4.640 -0.192 0.000 0.336 150 D C 1.860 178.115 176.300 -0.075 0.000 1.104 150 D CA -0.080 53.882 54.000 -0.063 0.000 0.965 150 D CB -0.314 40.458 40.800 -0.047 0.000 1.864 150 D HN 0.065 nan 8.370 nan 0.000 0.538 151 M N 0.549 120.100 119.600 -0.081 0.000 2.067 151 M HA -0.025 4.340 4.480 -0.192 0.000 0.260 151 M C 2.375 178.610 176.300 -0.107 0.000 1.069 151 M CA 1.389 56.644 55.300 -0.075 0.000 1.117 151 M CB -1.156 31.403 32.600 -0.069 0.000 1.334 151 M HN 0.275 nan 8.290 nan 0.000 0.407 152 M N -0.737 118.752 119.600 -0.185 0.000 2.099 152 M HA -0.196 4.169 4.480 -0.192 0.000 0.262 152 M C 2.295 178.401 176.300 -0.323 0.000 1.067 152 M CA 2.059 57.134 55.300 -0.376 0.000 1.124 152 M CB -0.295 32.017 32.600 -0.480 0.000 1.353 152 M HN 0.325 nan 8.290 nan 0.000 0.410 153 T N -0.450 113.997 114.554 -0.179 0.000 2.788 153 T HA -0.131 4.104 4.350 -0.192 0.000 0.268 153 T C 1.518 176.241 174.700 0.038 0.000 1.044 153 T CA 2.173 64.235 62.100 -0.065 0.000 1.139 153 T CB -0.303 68.530 68.868 -0.060 0.000 0.867 153 T HN 0.540 nan 8.240 nan 0.000 0.454 154 T N 0.384 114.945 114.554 0.011 0.000 2.732 154 T HA 0.074 4.309 4.350 -0.192 0.000 0.261 154 T C 2.037 176.819 174.700 0.136 0.000 1.040 154 T CA 1.264 63.402 62.100 0.062 0.000 1.145 154 T CB -1.005 67.863 68.868 -0.001 0.000 0.866 154 T HN 0.517 nan 8.240 nan 0.000 0.427 155 G N 0.904 109.774 108.800 0.116 0.000 2.446 155 G HA2 -0.181 3.663 3.960 -0.192 0.000 0.217 155 G HA3 -0.181 3.663 3.960 -0.192 0.000 0.217 155 G C 1.277 176.355 174.900 0.297 0.000 1.168 155 G CA 0.507 45.709 45.100 0.170 0.000 0.771 155 G HN 0.370 nan 8.290 nan 0.000 0.551 156 F N 0.516 120.481 119.950 0.026 0.000 2.171 156 F HA 0.012 4.421 4.527 -0.196 0.000 0.300 156 F C 2.366 178.221 175.800 0.093 0.000 1.090 156 F CA 0.992 59.017 58.000 0.042 0.000 1.293 156 F CB -0.954 38.069 39.000 0.039 0.000 1.013 156 F HN 0.276 nan 8.300 nan 0.000 0.486 157 H N -0.369 118.816 119.070 0.192 0.000 2.457 157 H HA 0.006 4.478 4.556 -0.141 0.000 0.294 157 H C 2.400 177.777 175.328 0.083 0.000 1.064 157 H CA 1.307 57.423 56.048 0.114 0.000 1.330 157 H CB -0.591 29.224 29.762 0.089 0.000 1.395 157 H HN 0.201 nan 8.280 nan 0.000 0.541 158 G N -0.285 108.572 108.800 0.096 0.000 2.418 158 G HA2 -0.237 3.608 3.960 -0.192 0.000 0.217 158 G HA3 -0.237 3.608 3.960 -0.192 0.000 0.217 158 G C 1.887 176.770 174.900 -0.028 0.000 1.158 158 G CA 0.805 45.912 45.100 0.012 0.000 0.771 158 G HN 0.561 nan 8.290 nan 0.000 0.545 159 A N 0.798 123.608 122.820 -0.017 0.000 1.968 159 A HA 0.070 4.275 4.320 -0.192 0.000 0.217 159 A C 2.156 179.702 177.584 -0.063 0.000 1.169 159 A CA 1.787 53.788 52.037 -0.059 0.000 0.638 159 A CB -0.257 18.668 19.000 -0.126 0.000 0.812 159 A HN 0.466 nan 8.150 nan 0.000 0.446 160 E N 0.046 120.215 120.200 -0.052 0.000 2.047 160 E HA -0.090 4.145 4.350 -0.192 0.000 0.191 160 E C 1.816 178.366 176.600 -0.083 0.000 0.987 160 E CA 1.061 57.435 56.400 -0.043 0.000 0.799 160 E CB -0.309 29.410 29.700 0.031 0.000 0.752 160 E HN 0.573 nan 8.360 nan 0.000 0.449 161 L N 0.693 121.808 121.223 -0.180 0.000 2.265 161 L HA -0.112 4.113 4.340 -0.192 0.000 0.215 161 L C 2.352 179.186 176.870 -0.060 0.000 1.117 161 L CA 0.594 55.343 54.840 -0.151 0.000 0.782 161 L CB -0.313 41.606 42.059 -0.233 0.000 0.914 161 L HN 0.152 nan 8.230 nan 0.000 0.441 162 A N -1.016 121.773 122.820 -0.052 0.000 2.167 162 A HA -0.156 4.048 4.320 -0.192 0.000 0.214 162 A C 0.910 178.486 177.584 -0.013 0.000 1.151 162 A CA 0.663 52.687 52.037 -0.022 0.000 0.735 162 A CB -0.322 18.665 19.000 -0.022 0.000 0.802 162 A HN 0.497 nan 8.150 nan 0.000 0.467 163 D N -0.626 119.763 120.400 -0.019 0.000 2.704 163 D HA -0.170 4.354 4.640 -0.192 0.000 0.232 163 D C -0.253 176.039 176.300 -0.012 0.000 1.183 163 D CA 0.483 54.477 54.000 -0.010 0.000 0.647 163 D CB -1.827 38.975 40.800 0.003 0.000 1.013 163 D HN 0.539 nan 8.370 nan 0.000 0.415 164 I N 0.857 121.413 120.570 -0.022 0.000 2.752 164 I HA -0.069 3.986 4.170 -0.192 0.000 0.287 164 I C 1.298 177.402 176.117 -0.022 0.000 1.188 164 I CA 0.220 61.506 61.300 -0.024 0.000 1.427 164 I CB 0.468 38.445 38.000 -0.038 0.000 1.365 164 I HN 0.108 nan 8.210 nan 0.000 0.585 165 Q N 5.610 125.399 119.800 -0.018 0.000 2.248 165 Q HA 0.467 4.692 4.340 -0.192 0.000 0.263 165 Q C -0.445 175.544 176.000 -0.019 0.000 1.007 165 Q CA -0.920 54.873 55.803 -0.016 0.000 0.877 165 Q CB 1.852 30.582 28.738 -0.012 0.000 1.315 165 Q HN 0.504 nan 8.270 nan 0.000 0.454 166 M N 1.213 120.802 119.600 -0.019 0.000 2.427 166 M HA 0.116 4.481 4.480 -0.192 0.000 0.345 166 M C 0.759 177.049 176.300 -0.017 0.000 1.653 166 M CA 0.964 56.252 55.300 -0.020 0.000 1.138 166 M CB -0.694 31.895 32.600 -0.018 0.000 1.995 166 M HN 1.003 nan 8.290 nan 0.000 0.459 167 G N 2.578 111.367 108.800 -0.018 0.000 2.179 167 G HA2 -0.187 3.658 3.960 -0.192 0.000 0.220 167 G HA3 -0.187 3.658 3.960 -0.192 0.000 0.220 167 G C 0.227 175.119 174.900 -0.013 0.000 0.990 167 G CA -0.067 45.024 45.100 -0.015 0.000 0.646 167 G HN 0.596 nan 8.290 nan 0.000 0.517 168 S N 0.841 116.532 115.700 -0.014 0.000 2.568 168 S HA 0.501 4.856 4.470 -0.192 0.000 0.282 168 S C 0.874 175.468 174.600 -0.011 0.000 1.338 168 S CA 0.497 58.690 58.200 -0.011 0.000 1.045 168 S CB 1.062 64.255 63.200 -0.012 0.000 0.873 168 S HN 1.442 nan 8.310 nan 0.000 0.516 169 S N 1.631 117.327 115.700 -0.007 0.000 2.525 169 S HA 0.667 5.022 4.470 -0.192 0.000 0.278 169 S C -0.567 174.030 174.600 -0.005 0.000 1.234 169 S CA -0.749 57.447 58.200 -0.006 0.000 1.058 169 S CB 0.846 64.043 63.200 -0.004 0.000 0.983 169 S HN 0.390 nan 8.310 nan 0.000 0.495 170 V N 2.888 122.798 119.914 -0.007 0.000 2.709 170 V HA 0.525 4.530 4.120 -0.192 0.000 0.308 170 V C -0.593 175.498 176.094 -0.005 0.000 1.062 170 V CA -0.804 61.493 62.300 -0.005 0.000 0.901 170 V CB 1.962 33.780 31.823 -0.009 0.000 1.003 170 V HN 0.842 nan 8.190 nan 0.000 0.425 171 V N 4.621 124.533 119.914 -0.003 0.000 2.417 171 V HA 0.484 4.488 4.120 -0.192 0.000 0.291 171 V C -0.332 175.763 176.094 0.001 0.000 1.024 171 V CA -0.554 61.741 62.300 -0.008 0.000 0.861 171 V CB 2.020 33.834 31.823 -0.016 0.000 0.985 171 V HN 0.629 nan 8.190 nan 0.000 0.436 172 V N 6.674 126.591 119.914 0.004 0.000 2.334 172 V HA 0.440 4.445 4.120 -0.192 0.000 0.281 172 V C 0.022 176.127 176.094 0.019 0.000 1.016 172 V CA -0.367 61.944 62.300 0.018 0.000 0.832 172 V CB 1.441 33.281 31.823 0.027 0.000 0.999 172 V HN 0.665 nan 8.190 nan 0.000 0.439 173 I N 4.981 125.570 120.570 0.031 0.000 2.322 173 I HA 0.616 4.670 4.170 -0.192 0.000 0.292 173 I C 0.872 177.035 176.117 0.077 0.000 1.060 173 I CA 0.220 61.550 61.300 0.050 0.000 1.309 173 I CB 0.767 38.813 38.000 0.076 0.000 1.415 173 I HN 0.857 nan 8.210 nan 0.000 0.492 174 G N 6.745 115.596 108.800 0.085 0.000 3.355 174 G HA2 -0.102 3.743 3.960 -0.192 0.000 0.686 174 G HA3 -0.102 3.743 3.960 -0.192 0.000 0.686 174 G C -0.454 174.490 174.900 0.073 0.000 1.097 174 G CA -0.687 44.468 45.100 0.091 0.000 0.881 174 G HN 0.864 nan 8.290 nan 0.000 0.550 175 I N 0.893 121.509 120.570 0.077 0.000 3.531 175 I HA 0.574 4.628 4.170 -0.192 0.000 0.341 175 I C 0.931 177.097 176.117 0.082 0.000 1.550 175 I CA -0.212 61.135 61.300 0.080 0.000 1.087 175 I CB 0.271 38.319 38.000 0.081 0.000 1.408 175 I HN 0.653 nan 8.210 nan 0.000 0.484 176 G N 0.757 109.599 108.800 0.070 0.000 2.535 176 G HA2 0.482 4.326 3.960 -0.192 0.000 0.282 176 G HA3 0.482 4.326 3.960 -0.192 0.000 0.282 176 G C 1.009 175.946 174.900 0.061 0.000 1.350 176 G CA 0.013 45.150 45.100 0.062 0.000 1.039 176 G HN 0.342 nan 8.290 nan 0.000 0.509 177 A N -1.267 121.582 122.820 0.049 0.000 1.903 177 A HA -0.110 4.095 4.320 -0.192 0.000 0.219 177 A C 2.555 180.151 177.584 0.020 0.000 1.191 177 A CA 2.482 54.541 52.037 0.037 0.000 0.638 177 A CB -0.904 18.107 19.000 0.018 0.000 0.823 177 A HN 0.558 nan 8.150 nan 0.000 0.451 178 V N -0.360 119.567 119.914 0.021 0.000 2.307 178 V HA -0.155 3.850 4.120 -0.192 0.000 0.245 178 V C 2.818 178.933 176.094 0.034 0.000 1.045 178 V CA 2.011 64.323 62.300 0.020 0.000 1.024 178 V CB -1.440 30.397 31.823 0.023 0.000 0.651 178 V HN 0.644 nan 8.190 nan 0.000 0.449 179 G N -0.502 108.324 108.800 0.044 0.000 2.432 179 G HA2 -0.180 3.665 3.960 -0.192 0.000 0.219 179 G HA3 -0.180 3.665 3.960 -0.192 0.000 0.219 179 G C 1.581 176.513 174.900 0.054 0.000 1.135 179 G CA 0.703 45.834 45.100 0.052 0.000 0.767 179 G HN 0.463 nan 8.290 nan 0.000 0.550 180 L N -0.128 121.129 121.223 0.056 0.000 2.093 180 L HA 0.008 4.233 4.340 -0.192 0.000 0.208 180 L C 2.906 179.720 176.870 -0.093 0.000 1.085 180 L CA 0.599 55.478 54.840 0.065 0.000 0.755 180 L CB -0.245 41.900 42.059 0.143 0.000 0.904 180 L HN 0.155 nan 8.230 nan 0.000 0.435 181 M N -0.657 118.892 119.600 -0.085 0.000 2.419 181 M HA -0.008 4.357 4.480 -0.192 0.000 0.264 181 M C 2.227 178.591 176.300 0.107 0.000 1.082 181 M CA 1.136 56.413 55.300 -0.039 0.000 1.119 181 M CB -1.244 31.346 32.600 -0.016 0.000 1.398 181 M HN 0.253 nan 8.290 nan 0.000 0.453 182 G N 0.207 109.045 108.800 0.063 0.000 2.403 182 G HA2 -0.100 3.744 3.960 -0.192 0.000 0.216 182 G HA3 -0.100 3.744 3.960 -0.192 0.000 0.216 182 G C 1.661 176.570 174.900 0.014 0.000 1.154 182 G CA 0.209 45.342 45.100 0.054 0.000 0.784 182 G HN 0.395 nan 8.290 nan 0.000 0.538 183 I N 1.271 121.856 120.570 0.024 0.000 2.202 183 I HA -0.144 3.911 4.170 -0.192 0.000 0.242 183 I C 3.303 179.427 176.117 0.011 0.000 1.091 183 I CA 0.980 62.299 61.300 0.033 0.000 1.368 183 I CB -0.229 37.825 38.000 0.091 0.000 1.058 183 I HN 0.237 nan 8.210 nan 0.000 0.410 184 A N 0.937 123.759 122.820 0.004 0.000 1.908 184 A HA -0.155 4.049 4.320 -0.192 0.000 0.218 184 A C 2.415 179.911 177.584 -0.147 0.000 1.181 184 A CA 2.019 54.057 52.037 0.003 0.000 0.627 184 A CB -1.458 17.525 19.000 -0.028 0.000 0.818 184 A HN 0.479 nan 8.150 nan 0.000 0.445 185 G N -0.690 107.949 108.800 -0.269 0.000 2.422 185 G HA2 0.034 3.879 3.960 -0.192 0.000 0.218 185 G HA3 0.034 3.879 3.960 -0.192 0.000 0.218 185 G C 1.720 176.401 174.900 -0.364 0.000 1.146 185 G CA 1.362 46.037 45.100 -0.708 0.000 0.769 185 G HN 0.803 nan 8.290 nan 0.000 0.547 186 A N 0.690 123.403 122.820 -0.180 0.000 1.933 186 A HA -0.017 4.188 4.320 -0.192 0.000 0.218 186 A C 2.199 179.720 177.584 -0.105 0.000 1.175 186 A CA 2.106 54.076 52.037 -0.113 0.000 0.628 186 A CB -0.385 18.581 19.000 -0.057 0.000 0.814 186 A HN 0.413 nan 8.150 nan 0.000 0.444 187 K N -0.273 120.069 120.400 -0.097 0.000 2.097 187 K HA 0.033 4.238 4.320 -0.192 0.000 0.205 187 K C 1.291 177.834 176.600 -0.095 0.000 1.050 187 K CA 0.992 57.235 56.287 -0.072 0.000 0.938 187 K CB -0.248 32.226 32.500 -0.043 0.000 0.718 187 K HN 0.461 nan 8.250 nan 0.000 0.442 188 L N 1.039 122.168 121.223 -0.156 0.000 2.675 188 L HA 0.048 4.273 4.340 -0.192 0.000 0.239 188 L C 1.250 178.029 176.870 -0.151 0.000 1.151 188 L CA 0.045 54.789 54.840 -0.160 0.000 0.905 188 L CB 0.059 41.972 42.059 -0.243 0.000 1.057 188 L HN 0.075 nan 8.230 nan 0.000 0.435 189 R N -0.450 119.971 120.500 -0.132 0.000 2.535 189 R HA 0.278 4.503 4.340 -0.192 0.000 0.323 189 R C 1.092 177.353 176.300 -0.065 0.000 0.979 189 R CA 0.584 56.625 56.100 -0.098 0.000 1.120 189 R CB 0.916 31.152 30.300 -0.106 0.000 1.306 189 R HN 0.249 nan 8.270 nan 0.000 0.540 190 G N 0.818 109.582 108.800 -0.060 0.000 2.157 190 G HA2 -0.281 3.563 3.960 -0.192 0.000 0.239 190 G HA3 -0.281 3.563 3.960 -0.192 0.000 0.239 190 G C 0.365 175.243 174.900 -0.037 0.000 0.982 190 G CA 0.051 45.126 45.100 -0.042 0.000 0.650 190 G HN 0.512 nan 8.290 nan 0.000 0.527 191 A N 0.126 122.921 122.820 -0.042 0.000 2.561 191 A HA 0.595 4.800 4.320 -0.192 0.000 0.234 191 A C 1.617 179.186 177.584 -0.025 0.000 1.055 191 A CA 1.568 53.586 52.037 -0.032 0.000 0.756 191 A CB 0.243 19.222 19.000 -0.034 0.000 0.986 191 A HN 1.586 nan 8.150 nan 0.000 0.505 192 G N 1.209 109.998 108.800 -0.019 0.000 2.558 192 G HA2 0.164 4.008 3.960 -0.192 0.000 0.218 192 G HA3 0.164 4.008 3.960 -0.192 0.000 0.218 192 G C 0.768 175.660 174.900 -0.014 0.000 1.567 192 G CA 0.120 45.210 45.100 -0.016 0.000 0.950 192 G HN 0.873 nan 8.290 nan 0.000 0.517 193 R N 0.170 120.664 120.500 -0.011 0.000 2.390 193 R HA 0.469 4.694 4.340 -0.192 0.000 0.291 193 R C -0.942 175.353 176.300 -0.008 0.000 1.070 193 R CA -0.102 55.992 56.100 -0.009 0.000 1.014 193 R CB 0.232 30.527 30.300 -0.008 0.000 1.007 193 R HN 0.238 nan 8.270 nan 0.000 0.466 194 I N 6.669 127.236 120.570 -0.006 0.000 2.468 194 I HA 0.278 4.333 4.170 -0.192 0.000 0.284 194 I C -0.497 175.620 176.117 0.000 0.000 1.038 194 I CA -0.614 60.685 61.300 -0.002 0.000 1.083 194 I CB 1.842 39.844 38.000 0.003 0.000 1.223 194 I HN 0.512 nan 8.210 nan 0.000 0.443 195 I N 5.420 125.987 120.570 -0.005 0.000 2.312 195 I HA 0.419 4.474 4.170 -0.192 0.000 0.290 195 I C 0.734 176.845 176.117 -0.011 0.000 1.008 195 I CA -0.329 60.964 61.300 -0.012 0.000 1.226 195 I CB 1.501 39.486 38.000 -0.024 0.000 1.371 195 I HN 0.599 nan 8.210 nan 0.000 0.468 196 G N 5.704 114.502 108.800 -0.004 0.000 2.343 196 G HA2 0.548 4.393 3.960 -0.192 0.000 0.319 196 G HA3 0.548 4.393 3.960 -0.192 0.000 0.319 196 G C -0.688 174.197 174.900 -0.025 0.000 1.126 196 G CA -0.332 44.770 45.100 0.003 0.000 0.889 196 G HN 0.352 nan 8.290 nan 0.000 0.457 197 V N 1.991 121.883 119.914 -0.037 0.000 2.328 197 V HA 0.879 4.884 4.120 -0.192 0.000 0.278 197 V C 0.696 176.780 176.094 -0.017 0.000 1.021 197 V CA 0.426 62.668 62.300 -0.096 0.000 0.838 197 V CB 0.483 32.187 31.823 -0.197 0.000 0.999 197 V HN 1.268 nan 8.190 nan 0.000 0.447 198 G N 3.081 111.878 108.800 -0.004 0.000 2.328 198 G HA2 0.465 4.310 3.960 -0.192 0.000 0.295 198 G HA3 0.465 4.310 3.960 -0.192 0.000 0.295 198 G C -0.098 174.834 174.900 0.055 0.000 1.413 198 G CA 0.216 45.355 45.100 0.065 0.000 0.817 198 G HN 0.782 nan 8.290 nan 0.000 0.546 199 S N -1.379 114.364 115.700 0.071 0.000 2.651 199 S HA 0.236 4.591 4.470 -0.192 0.000 0.259 199 S C 0.666 175.295 174.600 0.048 0.000 1.073 199 S CA -0.244 57.990 58.200 0.056 0.000 1.090 199 S CB 0.290 63.530 63.200 0.067 0.000 1.042 199 S HN 0.611 nan 8.310 nan 0.000 0.581 200 R N 2.860 123.391 120.500 0.052 0.000 2.488 200 R HA 0.151 4.376 4.340 -0.192 0.000 0.317 200 R C -1.924 174.400 176.300 0.040 0.000 0.941 200 R CA -0.940 55.186 56.100 0.044 0.000 1.076 200 R CB -0.127 30.201 30.300 0.047 0.000 0.917 200 R HN 0.217 nan 8.270 nan 0.000 0.407 201 P HA -0.260 nan 4.420 nan 0.000 0.217 201 P C 1.088 178.402 177.300 0.024 0.000 1.158 201 P CA 1.111 64.226 63.100 0.025 0.000 0.887 201 P CB 0.088 31.798 31.700 0.018 0.000 0.792 202 I N -1.354 119.230 120.570 0.024 0.000 2.394 202 I HA -0.194 3.861 4.170 -0.192 0.000 0.251 202 I C 1.822 177.960 176.117 0.035 0.000 1.136 202 I CA 1.371 62.683 61.300 0.019 0.000 1.425 202 I CB -0.791 37.222 38.000 0.021 0.000 1.079 202 I HN -0.025 nan 8.210 nan 0.000 0.425 203 C N -0.963 118.367 119.300 0.050 0.000 2.457 203 C HA -0.040 4.305 4.460 -0.192 0.000 0.278 203 C C 2.803 177.838 174.990 0.075 0.000 1.309 203 C CA 0.721 59.782 59.018 0.072 0.000 1.735 203 C CB -0.786 26.997 27.740 0.071 0.000 1.992 203 C HN 0.391 nan 8.230 nan 0.000 0.493 204 V N 1.128 121.076 119.914 0.056 0.000 2.407 204 V HA -0.172 3.833 4.120 -0.192 0.000 0.248 204 V C 2.521 178.646 176.094 0.052 0.000 1.055 204 V CA 1.835 64.165 62.300 0.051 0.000 1.049 204 V CB -0.578 31.267 31.823 0.036 0.000 0.662 204 V HN 0.515 nan 8.190 nan 0.000 0.455 205 E N 0.277 120.500 120.200 0.039 0.000 2.106 205 E HA -0.109 4.126 4.350 -0.192 0.000 0.192 205 E C 2.344 178.971 176.600 0.044 0.000 0.984 205 E CA 1.420 57.837 56.400 0.030 0.000 0.806 205 E CB -0.494 29.207 29.700 0.001 0.000 0.750 205 E HN 0.572 nan 8.360 nan 0.000 0.458 206 A N 1.472 124.321 122.820 0.049 0.000 1.898 206 A HA -0.017 4.188 4.320 -0.192 0.000 0.216 206 A C 2.424 180.114 177.584 0.178 0.000 1.181 206 A CA 1.796 53.872 52.037 0.065 0.000 0.620 206 A CB -0.544 18.530 19.000 0.123 0.000 0.819 206 A HN 0.249 nan 8.150 nan 0.000 0.442 207 A N 0.007 122.937 122.820 0.183 0.000 1.908 207 A HA -0.211 3.994 4.320 -0.192 0.000 0.218 207 A C 2.119 179.795 177.584 0.153 0.000 1.181 207 A CA 1.962 54.116 52.037 0.196 0.000 0.627 207 A CB -0.436 18.639 19.000 0.124 0.000 0.818 207 A HN 0.550 nan 8.150 nan 0.000 0.445 208 K N -1.803 118.659 120.400 0.104 0.000 2.103 208 K HA -0.048 4.157 4.320 -0.192 0.000 0.204 208 K C 1.754 178.387 176.600 0.056 0.000 1.052 208 K CA 1.292 57.620 56.287 0.069 0.000 0.945 208 K CB -0.289 32.242 32.500 0.053 0.000 0.722 208 K HN 0.516 nan 8.250 nan 0.000 0.443 209 F N 0.576 120.467 119.950 -0.099 0.000 2.171 209 F HA -0.220 4.190 4.527 -0.194 0.000 0.300 209 F C 1.489 177.180 175.800 -0.182 0.000 1.090 209 F CA 1.442 59.322 58.000 -0.199 0.000 1.293 209 F CB -0.114 38.659 39.000 -0.378 0.000 1.013 209 F HN -0.013 nan 8.300 nan 0.000 0.486 210 Y N 0.025 120.323 120.300 -0.003 0.000 2.546 210 Y HA 0.272 4.711 4.550 -0.186 0.000 0.287 210 Y C 2.040 177.886 175.900 -0.091 0.000 1.158 210 Y CA 0.430 58.484 58.100 -0.078 0.000 1.307 210 Y CB -0.019 38.497 38.460 0.094 0.000 1.036 210 Y HN 0.241 nan 8.280 nan 0.000 0.532 211 G N -1.445 107.381 108.800 0.044 0.000 2.425 211 G HA2 -0.035 3.810 3.960 -0.192 0.000 0.177 211 G HA3 -0.035 3.810 3.960 -0.192 0.000 0.177 211 G C 0.229 175.142 174.900 0.022 0.000 0.999 211 G CA -0.448 44.660 45.100 0.013 0.000 0.723 211 G HN 0.443 nan 8.290 nan 0.000 0.491 212 A N 1.242 124.091 122.820 0.048 0.000 2.524 212 A HA 0.545 4.750 4.320 -0.192 0.000 0.250 212 A C 1.613 179.207 177.584 0.017 0.000 1.078 212 A CA 1.692 53.750 52.037 0.035 0.000 0.761 212 A CB 0.210 19.240 19.000 0.050 0.000 1.012 212 A HN 1.329 nan 8.150 nan 0.000 0.500 213 T N -0.627 113.931 114.554 0.008 0.000 3.057 213 T HA 0.246 4.481 4.350 -0.192 0.000 0.254 213 T C -0.017 174.684 174.700 0.002 0.000 1.094 213 T CA 0.949 63.050 62.100 0.002 0.000 1.088 213 T CB -0.260 68.606 68.868 -0.003 0.000 0.934 213 T HN 0.636 nan 8.240 nan 0.000 0.497 214 D N -0.008 120.393 120.400 0.002 0.000 2.661 214 D HA 0.601 5.126 4.640 -0.192 0.000 0.228 214 D C -1.339 174.959 176.300 -0.004 0.000 1.210 214 D CA -0.682 53.316 54.000 -0.003 0.000 0.826 214 D CB 1.766 42.560 40.800 -0.010 0.000 1.542 214 D HN 0.003 nan 8.370 nan 0.000 0.447 215 I N 1.603 122.168 120.570 -0.008 0.000 2.582 215 I HA 0.444 4.499 4.170 -0.192 0.000 0.292 215 I C -0.956 175.142 176.117 -0.032 0.000 1.066 215 I CA -0.514 60.779 61.300 -0.013 0.000 1.053 215 I CB 1.489 39.490 38.000 0.002 0.000 1.241 215 I HN 0.347 nan 8.210 nan 0.000 0.421 216 L N 5.604 126.791 121.223 -0.060 0.000 2.381 216 L HA 0.512 4.737 4.340 -0.192 0.000 0.268 216 L C -0.295 176.503 176.870 -0.120 0.000 0.997 216 L CA -0.576 54.209 54.840 -0.093 0.000 0.818 216 L CB 2.539 44.517 42.059 -0.134 0.000 1.310 216 L HN 0.558 nan 8.230 nan 0.000 0.416 217 N N 0.705 119.350 118.700 -0.091 0.000 2.361 217 N HA 0.276 4.901 4.740 -0.192 0.000 0.302 217 N C -0.195 175.277 175.510 -0.063 0.000 1.074 217 N CA -0.700 52.319 53.050 -0.051 0.000 0.850 217 N CB 1.864 40.360 38.487 0.014 0.000 1.228 217 N HN 0.480 nan 8.380 nan 0.000 0.491 218 Y N 1.212 121.516 120.300 0.007 0.000 2.333 218 Y HA -0.110 4.324 4.550 -0.194 0.000 0.290 218 Y C 1.712 177.623 175.900 0.019 0.000 1.144 218 Y CA 1.026 59.131 58.100 0.008 0.000 1.228 218 Y CB 0.118 38.585 38.460 0.011 0.000 0.985 218 Y HN 0.457 nan 8.280 nan 0.000 0.542 219 K N 0.034 120.532 120.400 0.163 0.000 2.442 219 K HA -0.124 4.081 4.320 -0.192 0.000 0.198 219 K C 0.579 177.222 176.600 0.073 0.000 1.042 219 K CA 1.144 57.493 56.287 0.104 0.000 0.958 219 K CB -0.303 32.243 32.500 0.078 0.000 0.766 219 K HN 0.490 nan 8.250 nan 0.000 0.474 220 N N 0.179 118.913 118.700 0.057 0.000 2.251 220 N HA 0.085 4.710 4.740 -0.192 0.000 0.217 220 N C -0.063 175.476 175.510 0.048 0.000 1.124 220 N CA -0.191 52.882 53.050 0.040 0.000 0.843 220 N CB 1.078 39.576 38.487 0.018 0.000 1.024 220 N HN 0.209 nan 8.380 nan 0.000 0.501 221 G N 0.225 109.071 108.800 0.076 0.000 2.343 221 G HA2 -0.198 3.647 3.960 -0.192 0.000 0.562 221 G HA3 -0.198 3.647 3.960 -0.192 0.000 0.562 221 G C -1.432 173.553 174.900 0.142 0.000 1.269 221 G CA -1.014 44.146 45.100 0.101 0.000 1.011 221 G HN 0.322 nan 8.290 nan 0.000 0.498 222 H N 0.830 119.932 119.070 0.054 0.000 2.929 222 H HA 0.370 4.812 4.556 -0.191 0.000 0.317 222 H C 2.005 177.353 175.328 0.033 0.000 1.031 222 H CA -0.053 56.035 56.048 0.066 0.000 1.466 222 H CB 0.305 30.098 29.762 0.052 0.000 1.482 222 H HN 0.396 nan 8.280 nan 0.000 0.561 223 I N 5.102 125.475 120.570 -0.328 0.000 2.264 223 I HA -0.266 3.789 4.170 -0.192 0.000 0.248 223 I C 2.175 178.142 176.117 -0.251 0.000 1.111 223 I CA 0.829 61.944 61.300 -0.308 0.000 1.382 223 I CB -0.803 36.969 38.000 -0.380 0.000 1.060 223 I HN 0.518 nan 8.210 nan 0.000 0.418 224 V N 0.930 120.621 119.914 -0.371 0.000 2.343 224 V HA -0.258 3.747 4.120 -0.192 0.000 0.247 224 V C 2.210 178.327 176.094 0.038 0.000 1.051 224 V CA 1.812 64.061 62.300 -0.086 0.000 1.036 224 V CB -0.646 31.218 31.823 0.068 0.000 0.654 224 V HN 0.349 nan 8.190 nan 0.000 0.451 225 D N -0.323 120.150 120.400 0.122 0.000 2.117 225 D HA -0.179 4.345 4.640 -0.192 0.000 0.197 225 D C 2.327 178.650 176.300 0.039 0.000 0.987 225 D CA 1.250 55.311 54.000 0.101 0.000 0.829 225 D CB -0.206 40.672 40.800 0.131 0.000 0.961 225 D HN 0.529 nan 8.370 nan 0.000 0.460 226 Q N 0.413 120.219 119.800 0.010 0.000 2.061 226 Q HA -0.115 4.109 4.340 -0.192 0.000 0.204 226 Q C 2.506 178.494 176.000 -0.020 0.000 0.984 226 Q CA 0.991 56.785 55.803 -0.014 0.000 0.846 226 Q CB -0.117 28.593 28.738 -0.047 0.000 0.902 226 Q HN 0.157 nan 8.270 nan 0.000 0.421 227 V N 0.880 120.774 119.914 -0.034 0.000 2.343 227 V HA -0.278 3.727 4.120 -0.192 0.000 0.247 227 V C 2.287 178.378 176.094 -0.006 0.000 1.051 227 V CA 1.422 63.706 62.300 -0.027 0.000 1.036 227 V CB -0.437 31.365 31.823 -0.035 0.000 0.654 227 V HN 0.421 nan 8.190 nan 0.000 0.451 228 M N -0.384 119.221 119.600 0.008 0.000 2.159 228 M HA -0.159 4.206 4.480 -0.192 0.000 0.263 228 M C 2.117 178.424 176.300 0.013 0.000 1.063 228 M CA 1.672 56.982 55.300 0.017 0.000 1.110 228 M CB -1.132 31.487 32.600 0.031 0.000 1.374 228 M HN 0.342 nan 8.290 nan 0.000 0.411 229 K N 0.001 120.407 120.400 0.011 0.000 2.097 229 K HA -0.042 4.163 4.320 -0.192 0.000 0.205 229 K C 2.040 178.643 176.600 0.004 0.000 1.050 229 K CA 0.911 57.204 56.287 0.009 0.000 0.938 229 K CB -0.166 32.340 32.500 0.010 0.000 0.718 229 K HN 0.307 nan 8.250 nan 0.000 0.442 230 L N 0.651 121.874 121.223 -0.001 0.000 2.217 230 L HA -0.082 4.142 4.340 -0.192 0.000 0.211 230 L C 2.069 178.938 176.870 -0.002 0.000 1.107 230 L CA 1.199 56.037 54.840 -0.004 0.000 0.783 230 L CB -0.391 41.662 42.059 -0.010 0.000 0.919 230 L HN 0.315 nan 8.230 nan 0.000 0.442 231 T N -4.790 109.764 114.554 0.000 0.000 3.145 231 T HA 0.129 4.364 4.350 -0.192 0.000 0.255 231 T C 0.625 175.328 174.700 0.005 0.000 1.039 231 T CA -0.436 61.665 62.100 0.002 0.000 0.928 231 T CB -0.129 68.741 68.868 0.003 0.000 1.029 231 T HN 0.245 nan 8.240 nan 0.000 0.554 232 N N 1.563 120.267 118.700 0.006 0.000 2.738 232 N HA -0.193 4.432 4.740 -0.192 0.000 0.249 232 N C 1.131 176.647 175.510 0.010 0.000 1.047 232 N CA 1.063 54.117 53.050 0.007 0.000 0.707 232 N CB -1.685 36.805 38.487 0.005 0.000 0.937 232 N HN 1.019 nan 8.380 nan 0.000 0.545 233 G N -0.868 107.940 108.800 0.013 0.000 2.189 233 G HA2 -0.401 3.443 3.960 -0.192 0.000 0.267 233 G HA3 -0.401 3.443 3.960 -0.192 0.000 0.267 233 G C 0.980 175.890 174.900 0.016 0.000 0.975 233 G CA 1.080 46.190 45.100 0.016 0.000 0.644 233 G HN 0.562 nan 8.290 nan 0.000 0.537 234 K N 0.125 120.532 120.400 0.013 0.000 2.262 234 K HA 0.413 4.618 4.320 -0.192 0.000 0.200 234 K C 1.655 178.264 176.600 0.016 0.000 1.049 234 K CA 0.645 56.939 56.287 0.012 0.000 0.979 234 K CB 0.104 32.609 32.500 0.008 0.000 0.773 234 K HN 1.477 nan 8.250 nan 0.000 0.474 235 G N 1.103 109.912 108.800 0.015 0.000 2.760 235 G HA2 -0.225 3.620 3.960 -0.192 0.000 0.246 235 G HA3 -0.225 3.620 3.960 -0.192 0.000 0.246 235 G C -0.420 174.488 174.900 0.012 0.000 1.359 235 G CA -0.433 44.677 45.100 0.017 0.000 0.861 235 G HN 0.243 nan 8.290 nan 0.000 0.541 236 V N -2.953 116.969 119.914 0.013 0.000 2.881 236 V HA 0.770 4.775 4.120 -0.192 0.000 0.316 236 V C 0.968 177.071 176.094 0.015 0.000 1.070 236 V CA 0.289 62.595 62.300 0.010 0.000 0.976 236 V CB 1.962 33.788 31.823 0.004 0.000 1.038 236 V HN 0.723 nan 8.190 nan 0.000 0.446 237 D N 0.986 121.392 120.400 0.010 0.000 2.144 237 D HA 0.021 4.546 4.640 -0.192 0.000 0.200 237 D C 0.495 176.806 176.300 0.017 0.000 0.978 237 D CA 1.357 55.364 54.000 0.013 0.000 0.833 237 D CB 0.264 41.068 40.800 0.005 0.000 0.961 237 D HN 0.479 nan 8.370 nan 0.000 0.470 238 R N -0.042 120.466 120.500 0.013 0.000 2.725 238 R HA 0.571 4.796 4.340 -0.192 0.000 0.277 238 R C -0.945 175.364 176.300 0.015 0.000 0.987 238 R CA -0.734 55.375 56.100 0.015 0.000 0.901 238 R CB 2.531 32.835 30.300 0.006 0.000 1.207 238 R HN -0.218 nan 8.270 nan 0.000 0.463 239 V N 3.316 123.242 119.914 0.021 0.000 2.638 239 V HA 0.537 4.542 4.120 -0.192 0.000 0.306 239 V C -0.120 175.989 176.094 0.024 0.000 1.052 239 V CA -0.729 61.583 62.300 0.021 0.000 0.885 239 V CB 2.420 34.259 31.823 0.027 0.000 0.999 239 V HN 0.574 nan 8.190 nan 0.000 0.424 240 I N 4.955 125.539 120.570 0.023 0.000 2.382 240 I HA 0.430 4.484 4.170 -0.192 0.000 0.286 240 I C -0.243 175.899 176.117 0.042 0.000 1.002 240 I CA -0.348 60.969 61.300 0.029 0.000 1.135 240 I CB 1.704 39.718 38.000 0.023 0.000 1.288 240 I HN 0.491 nan 8.210 nan 0.000 0.448 241 M N 5.886 125.519 119.600 0.055 0.000 2.201 241 M HA 0.314 4.678 4.480 -0.192 0.000 0.345 241 M C 0.732 177.069 176.300 0.061 0.000 1.352 241 M CA 0.037 55.380 55.300 0.072 0.000 1.218 241 M CB 1.176 33.838 32.600 0.103 0.000 1.512 241 M HN 0.747 nan 8.290 nan 0.000 0.447 242 A N 2.740 125.592 122.820 0.054 0.000 2.324 242 A HA 0.653 4.857 4.320 -0.192 0.000 0.220 242 A C 0.799 178.403 177.584 0.034 0.000 1.209 242 A CA 0.333 52.396 52.037 0.042 0.000 0.918 242 A CB 0.465 19.494 19.000 0.048 0.000 0.959 242 A HN 0.802 nan 8.150 nan 0.000 0.507 243 G N -2.813 106.014 108.800 0.044 0.000 2.608 243 G HA2 0.630 4.475 3.960 -0.192 0.000 0.291 243 G HA3 0.630 4.475 3.960 -0.192 0.000 0.291 243 G C -0.073 174.863 174.900 0.060 0.000 1.425 243 G CA -0.004 45.122 45.100 0.042 0.000 0.787 243 G HN 1.727 nan 8.290 nan 0.000 0.484 244 G N -1.711 107.118 108.800 0.048 0.000 2.655 244 G HA2 0.483 4.328 3.960 -0.192 0.000 0.680 244 G HA3 0.483 4.328 3.960 -0.192 0.000 0.680 244 G C 0.499 175.432 174.900 0.056 0.000 1.302 244 G CA 0.198 45.326 45.100 0.046 0.000 0.872 244 G HN 1.969 nan 8.290 nan 0.000 0.540 245 G N -1.296 107.534 108.800 0.050 0.000 2.510 245 G HA2 0.625 4.470 3.960 -0.192 0.000 0.280 245 G HA3 0.625 4.470 3.960 -0.192 0.000 0.280 245 G C 1.626 176.610 174.900 0.141 0.000 1.386 245 G CA 1.070 46.221 45.100 0.084 0.000 1.047 245 G HN 2.118 nan 8.290 nan 0.000 0.527 246 S N -0.462 115.284 115.700 0.077 0.000 2.474 246 S HA -0.122 4.233 4.470 -0.192 0.000 0.235 246 S C 1.759 176.340 174.600 -0.030 0.000 0.997 246 S CA 1.597 59.772 58.200 -0.041 0.000 0.949 246 S CB -0.179 62.953 63.200 -0.113 0.000 0.766 246 S HN 0.712 nan 8.310 nan 0.000 0.517 247 E N 2.548 122.750 120.200 0.003 0.000 2.338 247 E HA -0.146 4.089 4.350 -0.192 0.000 0.197 247 E C 1.722 178.346 176.600 0.040 0.000 1.007 247 E CA 1.464 57.870 56.400 0.011 0.000 0.849 247 E CB -1.455 28.249 29.700 0.007 0.000 0.774 247 E HN 0.780 nan 8.360 nan 0.000 0.506 248 T N -0.918 113.674 114.554 0.064 0.000 2.995 248 T HA -0.073 4.162 4.350 -0.192 0.000 0.269 248 T C 1.889 176.623 174.700 0.056 0.000 1.091 248 T CA 0.828 62.984 62.100 0.094 0.000 1.128 248 T CB -0.295 68.653 68.868 0.133 0.000 0.891 248 T HN 0.130 nan 8.240 nan 0.000 0.492 249 L N 1.768 122.999 121.223 0.013 0.000 2.027 249 L HA 0.095 4.320 4.340 -0.192 0.000 0.206 249 L C 2.757 179.609 176.870 -0.031 0.000 1.074 249 L CA 2.120 56.940 54.840 -0.034 0.000 0.745 249 L CB -1.296 40.696 42.059 -0.112 0.000 0.898 249 L HN 0.362 nan 8.230 nan 0.000 0.433 250 S N -1.201 114.486 115.700 -0.022 0.000 2.383 250 S HA -0.253 4.102 4.470 -0.192 0.000 0.229 250 S C 1.914 176.543 174.600 0.047 0.000 1.030 250 S CA 1.669 59.871 58.200 0.003 0.000 1.002 250 S CB -0.252 62.960 63.200 0.020 0.000 0.829 250 S HN 0.710 nan 8.310 nan 0.000 0.467 251 Q N 0.286 120.119 119.800 0.055 0.000 2.123 251 Q HA 0.059 4.284 4.340 -0.192 0.000 0.199 251 Q C 2.593 178.612 176.000 0.032 0.000 0.966 251 Q CA 1.278 57.109 55.803 0.047 0.000 0.845 251 Q CB -0.387 28.373 28.738 0.037 0.000 0.907 251 Q HN 0.684 nan 8.270 nan 0.000 0.439 252 A N 0.693 123.533 122.820 0.033 0.000 1.902 252 A HA -0.132 4.073 4.320 -0.192 0.000 0.217 252 A C 2.360 179.972 177.584 0.046 0.000 1.181 252 A CA 1.299 53.355 52.037 0.033 0.000 0.623 252 A CB -0.729 18.291 19.000 0.032 0.000 0.818 252 A HN 0.201 nan 8.150 nan 0.000 0.443 253 V N 0.003 119.945 119.914 0.047 0.000 2.407 253 V HA -0.201 3.804 4.120 -0.192 0.000 0.248 253 V C 2.717 178.874 176.094 0.105 0.000 1.055 253 V CA 2.295 64.647 62.300 0.087 0.000 1.049 253 V CB -0.624 31.236 31.823 0.061 0.000 0.662 253 V HN 0.561 nan 8.190 nan 0.000 0.455 254 S N 0.504 116.257 115.700 0.088 0.000 2.406 254 S HA -0.092 4.263 4.470 -0.192 0.000 0.228 254 S C 1.868 176.514 174.600 0.076 0.000 1.020 254 S CA 1.820 60.077 58.200 0.096 0.000 0.965 254 S CB -0.207 63.066 63.200 0.122 0.000 0.798 254 S HN 0.780 nan 8.310 nan 0.000 0.488 255 M N -0.038 119.594 119.600 0.054 0.000 2.510 255 M HA 0.310 4.675 4.480 -0.192 0.000 0.256 255 M C 0.681 177.003 176.300 0.038 0.000 1.132 255 M CA 0.363 55.684 55.300 0.035 0.000 1.105 255 M CB -0.120 32.484 32.600 0.006 0.000 1.375 255 M HN -0.019 nan 8.290 nan 0.000 0.477 256 V N 3.172 123.116 119.914 0.051 0.000 2.649 256 V HA 0.191 4.196 4.120 -0.192 0.000 0.292 256 V C 0.021 176.151 176.094 0.059 0.000 1.055 256 V CA -0.503 61.828 62.300 0.053 0.000 1.023 256 V CB 1.059 32.922 31.823 0.066 0.000 0.992 256 V HN 0.399 nan 8.190 nan 0.000 0.480 257 K N 6.151 126.579 120.400 0.047 0.000 2.219 257 K HA 0.330 4.535 4.320 -0.192 0.000 0.258 257 K C -2.497 174.135 176.600 0.053 0.000 1.008 257 K CA -1.310 55.003 56.287 0.043 0.000 0.928 257 K CB 0.068 32.584 32.500 0.028 0.000 0.983 257 K HN 0.467 nan 8.250 nan 0.000 0.484 258 P HA -0.022 nan 4.420 nan 0.000 0.268 258 P C 0.415 177.748 177.300 0.054 0.000 1.205 258 P CA 0.732 63.865 63.100 0.055 0.000 0.771 258 P CB 0.635 32.360 31.700 0.040 0.000 0.858 259 G N 1.475 110.328 108.800 0.089 0.000 2.179 259 G HA2 -0.167 3.678 3.960 -0.192 0.000 0.260 259 G HA3 -0.167 3.678 3.960 -0.192 0.000 0.260 259 G C 0.639 175.573 174.900 0.057 0.000 0.977 259 G CA -0.102 45.036 45.100 0.064 0.000 0.641 259 G HN 0.878 nan 8.290 nan 0.000 0.533 260 G N -0.754 108.086 108.800 0.067 0.000 2.588 260 G HA2 0.666 4.511 3.960 -0.192 0.000 0.281 260 G HA3 0.666 4.511 3.960 -0.192 0.000 0.281 260 G C -0.202 174.743 174.900 0.075 0.000 1.236 260 G CA -0.564 44.571 45.100 0.059 0.000 0.969 260 G HN 0.749 nan 8.290 nan 0.000 0.504 261 I N -0.307 120.299 120.570 0.060 0.000 2.582 261 I HA 0.355 4.410 4.170 -0.192 0.000 0.292 261 I C -0.773 175.377 176.117 0.054 0.000 1.066 261 I CA -0.540 60.798 61.300 0.063 0.000 1.053 261 I CB 2.452 40.480 38.000 0.045 0.000 1.241 261 I HN 0.174 nan 8.210 nan 0.000 0.421 262 I N 3.987 124.594 120.570 0.061 0.000 2.378 262 I HA 0.277 4.332 4.170 -0.192 0.000 0.291 262 I C -0.042 176.098 176.117 0.038 0.000 0.992 262 I CA -0.286 61.042 61.300 0.047 0.000 1.154 262 I CB 1.904 39.933 38.000 0.048 0.000 1.315 262 I HN 0.476 nan 8.210 nan 0.000 0.448 263 S N 5.566 121.284 115.700 0.030 0.000 2.566 263 S HA 0.369 4.723 4.470 -0.192 0.000 0.324 263 S C -0.666 173.958 174.600 0.040 0.000 1.081 263 S CA -0.663 57.550 58.200 0.022 0.000 1.105 263 S CB 0.602 63.801 63.200 -0.001 0.000 0.981 263 S HN 0.646 nan 8.310 nan 0.000 0.464 264 N N 3.986 122.720 118.700 0.056 0.000 2.421 264 N HA 0.490 5.114 4.740 -0.192 0.000 0.285 264 N C 0.387 175.950 175.510 0.090 0.000 1.027 264 N CA -0.561 52.542 53.050 0.088 0.000 0.918 264 N CB 0.744 39.308 38.487 0.128 0.000 1.152 264 N HN 0.722 nan 8.380 nan 0.000 0.485 265 I N -1.008 119.610 120.570 0.079 0.000 4.160 265 I HA 0.442 4.497 4.170 -0.192 0.000 0.325 265 I C -0.306 175.838 176.117 0.045 0.000 1.455 265 I CA -0.656 60.690 61.300 0.077 0.000 1.142 265 I CB -0.103 37.944 38.000 0.078 0.000 1.262 265 I HN 0.275 nan 8.210 nan 0.000 0.483 266 N N 1.683 120.391 118.700 0.012 0.000 2.434 266 N HA 0.169 4.794 4.740 -0.192 0.000 0.272 266 N C -1.041 174.373 175.510 -0.161 0.000 1.040 266 N CA -0.384 52.608 53.050 -0.097 0.000 0.956 266 N CB 0.672 39.031 38.487 -0.213 0.000 1.108 266 N HN 0.240 nan 8.380 nan 0.000 0.481 267 Y N 4.555 124.711 120.300 -0.239 0.000 2.539 267 Y HA 0.176 4.629 4.550 -0.163 0.000 0.352 267 Y C -0.223 175.460 175.900 -0.363 0.000 1.004 267 Y CA -0.407 57.556 58.100 -0.228 0.000 1.278 267 Y CB -0.137 38.215 38.460 -0.180 0.000 1.136 267 Y HN 0.535 nan 8.280 nan 0.000 0.528 268 H N 5.041 123.873 119.070 -0.396 0.000 2.846 268 H HA 0.207 4.647 4.556 -0.193 0.000 0.278 268 H C 0.815 175.780 175.328 -0.606 0.000 1.117 268 H CA 0.490 56.307 56.048 -0.385 0.000 1.406 268 H CB 0.967 30.601 29.762 -0.214 0.000 1.445 268 H HN 0.998 nan 8.280 nan 0.000 0.469 269 G N 2.477 110.961 108.800 -0.527 0.000 3.126 269 G HA2 0.008 3.853 3.960 -0.192 0.000 0.224 269 G HA3 0.008 3.853 3.960 -0.192 0.000 0.224 269 G C 0.261 175.058 174.900 -0.173 0.000 1.142 269 G CA -0.094 44.732 45.100 -0.456 0.000 0.759 269 G HN 0.515 nan 8.290 nan 0.000 0.550 270 S N -1.036 114.604 115.700 -0.100 0.000 2.570 270 S HA 0.814 5.169 4.470 -0.192 0.000 0.286 270 S C -0.053 174.526 174.600 -0.036 0.000 1.099 270 S CA -0.094 58.083 58.200 -0.038 0.000 0.913 270 S CB 2.441 65.642 63.200 0.001 0.000 1.085 270 S HN 1.670 nan 8.310 nan 0.000 0.480 271 G N 1.372 110.154 108.800 -0.030 0.000 2.712 271 G HA2 -0.071 3.774 3.960 -0.192 0.000 0.686 271 G HA3 -0.071 3.774 3.960 -0.192 0.000 0.686 271 G C -0.371 174.500 174.900 -0.047 0.000 1.321 271 G CA -0.114 44.965 45.100 -0.036 0.000 0.813 271 G HN 0.701 nan 8.290 nan 0.000 0.599 272 D N 0.467 120.839 120.400 -0.046 0.000 2.333 272 D HA 0.422 4.947 4.640 -0.192 0.000 0.208 272 D C 1.284 177.545 176.300 -0.064 0.000 0.984 272 D CA 1.855 55.826 54.000 -0.048 0.000 0.873 272 D CB 0.550 41.327 40.800 -0.038 0.000 0.935 272 D HN 1.360 nan 8.370 nan 0.000 0.521 273 A N -0.240 122.534 122.820 -0.078 0.000 2.544 273 A HA 0.503 4.708 4.320 -0.192 0.000 0.291 273 A C -2.009 175.497 177.584 -0.129 0.000 1.055 273 A CA -0.707 51.269 52.037 -0.102 0.000 0.651 273 A CB 0.438 19.386 19.000 -0.088 0.000 1.296 273 A HN -0.008 nan 8.150 nan 0.000 0.431 274 L N 0.485 121.608 121.223 -0.168 0.000 2.325 274 L HA 0.759 4.984 4.340 -0.192 0.000 0.278 274 L C -0.169 176.601 176.870 -0.166 0.000 1.023 274 L CA -0.315 54.407 54.840 -0.196 0.000 0.811 274 L CB 1.567 43.451 42.059 -0.293 0.000 1.249 274 L HN 0.721 nan 8.230 nan 0.000 0.431 275 L N 3.485 124.623 121.223 -0.142 0.000 2.317 275 L HA 0.631 4.856 4.340 -0.192 0.000 0.281 275 L C -0.893 175.879 176.870 -0.162 0.000 1.024 275 L CA -0.328 54.432 54.840 -0.133 0.000 0.810 275 L CB 1.139 43.146 42.059 -0.086 0.000 1.240 275 L HN 0.512 nan 8.230 nan 0.000 0.427 276 I N 6.972 127.414 120.570 -0.213 0.000 2.306 276 I HA 0.300 4.355 4.170 -0.192 0.000 0.288 276 I C -1.850 174.179 176.117 -0.147 0.000 1.036 276 I CA -1.899 59.225 61.300 -0.295 0.000 1.221 276 I CB 1.287 38.913 38.000 -0.624 0.000 1.385 276 I HN 0.510 nan 8.210 nan 0.000 0.472 277 P HA 0.003 nan 4.420 nan 0.000 0.261 277 P C 0.471 177.831 177.300 0.099 0.000 1.203 277 P CA 0.096 63.209 63.100 0.022 0.000 0.767 277 P CB 0.913 32.639 31.700 0.043 0.000 0.785 278 R N 3.123 123.684 120.500 0.102 0.000 2.103 278 R HA -0.140 4.085 4.340 -0.192 0.000 0.234 278 R C 1.825 178.227 176.300 0.170 0.000 1.132 278 R CA 2.113 58.313 56.100 0.167 0.000 0.925 278 R CB -0.809 29.556 30.300 0.108 0.000 0.842 278 R HN 0.232 nan 8.270 nan 0.000 0.430 279 V N 1.166 121.144 119.914 0.106 0.000 2.282 279 V HA -0.249 3.756 4.120 -0.192 0.000 0.249 279 V C 2.050 178.206 176.094 0.103 0.000 1.057 279 V CA 2.273 64.623 62.300 0.083 0.000 1.032 279 V CB -0.601 31.255 31.823 0.055 0.000 0.645 279 V HN 0.405 nan 8.190 nan 0.000 0.447 280 E N -1.412 118.861 120.200 0.122 0.000 2.265 280 E HA -0.207 4.028 4.350 -0.192 0.000 0.196 280 E C 1.539 178.266 176.600 0.211 0.000 0.996 280 E CA 0.804 57.285 56.400 0.136 0.000 0.832 280 E CB -0.241 29.533 29.700 0.123 0.000 0.756 280 E HN 0.788 nan 8.360 nan 0.000 0.491 281 W N 0.608 121.913 121.300 0.008 0.000 3.400 281 W HA 0.290 4.835 4.660 -0.191 0.000 0.347 281 W C 0.877 177.393 176.519 -0.004 0.000 1.218 281 W CA 0.427 57.773 57.345 0.002 0.000 1.837 281 W CB -0.147 29.310 29.460 -0.005 0.000 1.067 281 W HN 0.111 nan 8.180 nan 0.000 0.701 282 G N 1.037 109.854 108.800 0.027 0.000 2.283 282 G HA2 -0.358 3.486 3.960 -0.192 0.000 0.280 282 G HA3 -0.358 3.486 3.960 -0.192 0.000 0.280 282 G C 0.773 175.597 174.900 -0.126 0.000 1.029 282 G CA 0.128 45.183 45.100 -0.075 0.000 0.840 282 G HN 0.630 nan 8.290 nan 0.000 0.505 283 C N -2.413 116.868 119.300 -0.032 0.000 4.432 283 C HA 0.032 4.377 4.460 -0.192 0.000 0.294 283 C C 2.353 177.233 174.990 -0.184 0.000 1.398 283 C CA 1.320 60.325 59.018 -0.022 0.000 1.988 283 C CB -1.859 25.863 27.740 -0.031 0.000 1.251 283 C HN 2.737 nan 8.230 nan 0.000 0.791 284 G N -1.145 107.328 108.800 -0.545 0.000 2.143 284 G HA2 -0.297 3.548 3.960 -0.192 0.000 0.249 284 G HA3 -0.297 3.548 3.960 -0.192 0.000 0.249 284 G C 0.122 174.481 174.900 -0.903 0.000 0.981 284 G CA 0.558 44.911 45.100 -1.244 0.000 0.665 284 G HN 0.762 nan 8.290 nan 0.000 0.528 285 M N -0.372 118.844 119.600 -0.640 0.000 2.625 285 M HA 0.456 4.821 4.480 -0.192 0.000 0.396 285 M C 1.507 177.581 176.300 -0.377 0.000 1.174 285 M CA 0.532 55.550 55.300 -0.471 0.000 0.898 285 M CB 1.181 33.614 32.600 -0.279 0.000 1.450 285 M HN 0.404 nan 8.290 nan 0.000 0.522 286 A N -1.164 121.412 122.820 -0.407 0.000 2.337 286 A HA 0.166 4.371 4.320 -0.192 0.000 0.227 286 A C 0.192 177.752 177.584 -0.040 0.000 1.259 286 A CA 0.060 51.998 52.037 -0.165 0.000 0.870 286 A CB -0.808 18.118 19.000 -0.123 0.000 0.927 286 A HN 0.732 nan 8.150 nan 0.000 0.497 287 H N -0.588 118.381 119.070 -0.170 0.000 2.741 287 H HA -0.154 4.286 4.556 -0.193 0.000 0.305 287 H C -0.218 175.105 175.328 -0.009 0.000 1.169 287 H CA 1.328 57.328 56.048 -0.079 0.000 1.144 287 H CB -1.516 28.217 29.762 -0.049 0.000 1.397 287 H HN 0.547 nan 8.280 nan 0.000 0.409 288 K N 1.383 121.832 120.400 0.082 0.000 2.231 288 K HA 0.178 4.383 4.320 -0.192 0.000 0.255 288 K C 0.049 176.812 176.600 0.273 0.000 1.108 288 K CA -0.259 56.146 56.287 0.196 0.000 0.997 288 K CB 0.873 33.542 32.500 0.282 0.000 1.549 288 K HN 0.142 nan 8.250 nan 0.000 0.419 289 T N 2.937 117.601 114.554 0.184 0.000 2.928 289 T HA 0.151 4.386 4.350 -0.192 0.000 0.305 289 T C 0.502 175.291 174.700 0.148 0.000 1.035 289 T CA 0.176 62.376 62.100 0.167 0.000 1.145 289 T CB 0.464 69.402 68.868 0.117 0.000 0.963 289 T HN 0.331 nan 8.240 nan 0.000 0.545 290 I N 3.568 124.218 120.570 0.132 0.000 2.382 290 I HA 0.388 4.443 4.170 -0.192 0.000 0.286 290 I C 0.276 176.424 176.117 0.051 0.000 1.002 290 I CA -0.690 60.652 61.300 0.070 0.000 1.135 290 I CB 1.267 39.276 38.000 0.016 0.000 1.288 290 I HN 0.420 nan 8.210 nan 0.000 0.448 291 K N 3.968 124.395 120.400 0.044 0.000 2.352 291 K HA 0.913 5.118 4.320 -0.192 0.000 0.240 291 K C -0.402 176.225 176.600 0.045 0.000 1.017 291 K CA -1.083 55.230 56.287 0.043 0.000 0.851 291 K CB 2.656 35.178 32.500 0.037 0.000 1.261 291 K HN 0.750 nan 8.250 nan 0.000 0.451 292 G N -0.197 108.641 108.800 0.063 0.000 2.289 292 G HA2 0.495 4.339 3.960 -0.192 0.000 0.315 292 G HA3 0.495 4.339 3.960 -0.192 0.000 0.315 292 G C -1.252 173.733 174.900 0.141 0.000 1.587 292 G CA -0.453 44.701 45.100 0.090 0.000 0.949 292 G HN 0.740 nan 8.290 nan 0.000 0.626 293 G N 0.150 109.068 108.800 0.196 0.000 2.698 293 G HA2 0.677 4.522 3.960 -0.192 0.000 0.293 293 G HA3 0.677 4.522 3.960 -0.192 0.000 0.293 293 G C -1.089 173.970 174.900 0.266 0.000 1.437 293 G CA -0.840 44.432 45.100 0.286 0.000 0.852 293 G HN 1.324 nan 8.290 nan 0.000 0.499 294 L N 1.591 122.916 121.223 0.171 0.000 2.485 294 L HA 0.439 4.664 4.340 -0.192 0.000 0.275 294 L C 1.398 178.209 176.870 -0.098 0.000 1.207 294 L CA -0.856 53.979 54.840 -0.008 0.000 0.855 294 L CB 0.146 42.151 42.059 -0.090 0.000 1.114 294 L HN 0.858 nan 8.230 nan 0.000 0.485 295 C N 4.184 123.390 119.300 -0.156 0.000 2.634 295 C HA 0.347 4.691 4.460 -0.192 0.000 0.417 295 C C -1.967 172.843 174.990 -0.301 0.000 1.334 295 C CA -1.389 57.480 59.018 -0.248 0.000 1.829 295 C CB -0.717 26.939 27.740 -0.141 0.000 2.665 295 C HN 0.750 nan 8.230 nan 0.000 0.614 296 P HA 0.493 nan 4.420 nan 0.000 0.272 296 P C 0.465 177.718 177.300 -0.078 0.000 1.223 296 P CA 0.740 63.716 63.100 -0.206 0.000 0.784 296 P CB 0.611 32.216 31.700 -0.159 0.000 0.923 297 G N -0.614 108.187 108.800 0.002 0.000 3.086 297 G HA2 0.713 4.558 3.960 -0.192 0.000 0.282 297 G HA3 0.713 4.558 3.960 -0.192 0.000 0.282 297 G C -0.468 174.567 174.900 0.224 0.000 1.343 297 G CA -0.579 44.563 45.100 0.071 0.000 0.895 297 G HN 0.797 nan 8.290 nan 0.000 0.557 298 G N -1.359 107.599 108.800 0.264 0.000 2.707 298 G HA2 -0.062 3.783 3.960 -0.192 0.000 0.686 298 G HA3 -0.062 3.783 3.960 -0.192 0.000 0.686 298 G C 0.719 175.723 174.900 0.172 0.000 1.315 298 G CA 0.577 45.906 45.100 0.381 0.000 0.832 298 G HN 0.897 nan 8.290 nan 0.000 0.573 299 R N -0.192 120.358 120.500 0.083 0.000 2.080 299 R HA -0.054 4.171 4.340 -0.192 0.000 0.236 299 R C 2.774 179.092 176.300 0.031 0.000 1.137 299 R CA 2.297 58.427 56.100 0.049 0.000 0.943 299 R CB -0.373 29.945 30.300 0.030 0.000 0.846 299 R HN 0.682 nan 8.270 nan 0.000 0.431 300 L N 1.162 122.370 121.223 -0.025 0.000 2.012 300 L HA -0.181 4.044 4.340 -0.192 0.000 0.210 300 L C 2.517 179.409 176.870 0.037 0.000 1.073 300 L CA 1.976 56.812 54.840 -0.008 0.000 0.748 300 L CB -0.616 41.415 42.059 -0.046 0.000 0.891 300 L HN 0.125 nan 8.230 nan 0.000 0.431 301 R N 0.087 120.624 120.500 0.061 0.000 2.091 301 R HA -0.112 4.113 4.340 -0.192 0.000 0.238 301 R C 2.117 178.448 176.300 0.052 0.000 1.136 301 R CA 1.889 58.029 56.100 0.066 0.000 0.959 301 R CB -1.019 29.327 30.300 0.076 0.000 0.856 301 R HN 0.491 nan 8.270 nan 0.000 0.437 302 A N 0.499 123.352 122.820 0.055 0.000 1.930 302 A HA -0.131 4.074 4.320 -0.192 0.000 0.217 302 A C 1.982 179.592 177.584 0.044 0.000 1.175 302 A CA 1.645 53.708 52.037 0.044 0.000 0.627 302 A CB -0.449 18.585 19.000 0.058 0.000 0.815 302 A HN 0.554 nan 8.150 nan 0.000 0.443 303 E N -0.650 119.582 120.200 0.054 0.000 2.106 303 E HA -0.133 4.102 4.350 -0.192 0.000 0.192 303 E C 2.067 178.700 176.600 0.055 0.000 0.984 303 E CA 1.263 57.695 56.400 0.054 0.000 0.806 303 E CB -0.265 29.468 29.700 0.054 0.000 0.750 303 E HN 0.657 nan 8.360 nan 0.000 0.458 304 M N 0.500 120.137 119.600 0.061 0.000 2.132 304 M HA -0.127 4.237 4.480 -0.192 0.000 0.263 304 M C 2.281 178.632 176.300 0.085 0.000 1.065 304 M CA 1.269 56.617 55.300 0.080 0.000 1.122 304 M CB -0.136 32.512 32.600 0.081 0.000 1.365 304 M HN 0.107 nan 8.290 nan 0.000 0.411 305 L N -0.740 120.515 121.223 0.054 0.000 2.072 305 L HA -0.166 4.059 4.340 -0.192 0.000 0.205 305 L C 2.684 179.559 176.870 0.008 0.000 1.079 305 L CA 1.074 55.923 54.840 0.016 0.000 0.752 305 L CB -0.751 41.271 42.059 -0.062 0.000 0.906 305 L HN 0.329 nan 8.230 nan 0.000 0.436 306 R N 0.621 121.127 120.500 0.010 0.000 2.096 306 R HA -0.219 4.006 4.340 -0.192 0.000 0.240 306 R C 1.773 178.073 176.300 -0.000 0.000 1.139 306 R CA 2.276 58.377 56.100 0.001 0.000 0.952 306 R CB -0.253 30.053 30.300 0.011 0.000 0.854 306 R HN 0.318 nan 8.270 nan 0.000 0.436 307 D N 0.208 120.627 120.400 0.030 0.000 2.178 307 D HA -0.161 4.364 4.640 -0.192 0.000 0.201 307 D C 1.956 178.334 176.300 0.131 0.000 0.980 307 D CA 1.280 55.303 54.000 0.039 0.000 0.842 307 D CB -0.144 40.745 40.800 0.149 0.000 0.948 307 D HN 0.383 nan 8.370 nan 0.000 0.472 308 M N -0.013 119.679 119.600 0.153 0.000 2.175 308 M HA -0.118 4.247 4.480 -0.192 0.000 0.264 308 M C 2.179 178.564 176.300 0.143 0.000 1.063 308 M CA 0.810 56.227 55.300 0.196 0.000 1.119 308 M CB 0.013 32.735 32.600 0.204 0.000 1.377 308 M HN -0.087 nan 8.290 nan 0.000 0.415 309 V N -0.502 119.451 119.914 0.065 0.000 2.307 309 V HA -0.184 3.821 4.120 -0.192 0.000 0.245 309 V C 2.328 178.425 176.094 0.005 0.000 1.045 309 V CA 1.383 63.707 62.300 0.039 0.000 1.024 309 V CB -0.608 31.218 31.823 0.005 0.000 0.651 309 V HN 0.254 nan 8.190 nan 0.000 0.449 310 V N -1.141 118.724 119.914 -0.081 0.000 2.392 310 V HA -0.248 3.757 4.120 -0.192 0.000 0.249 310 V C 1.951 177.907 176.094 -0.231 0.000 1.059 310 V CA 1.811 63.984 62.300 -0.210 0.000 1.051 310 V CB -0.765 30.824 31.823 -0.390 0.000 0.658 310 V HN 0.596 nan 8.190 nan 0.000 0.455 311 Y N 0.207 120.535 120.300 0.046 0.000 2.470 311 Y HA 0.236 4.670 4.550 -0.194 0.000 0.302 311 Y C 1.120 177.052 175.900 0.053 0.000 1.194 311 Y CA -0.722 57.406 58.100 0.045 0.000 1.271 311 Y CB -1.597 36.889 38.460 0.043 0.000 1.092 311 Y HN 0.448 nan 8.280 nan 0.000 0.513 312 N N -0.343 118.450 118.700 0.154 0.000 2.721 312 N HA -0.235 4.390 4.740 -0.192 0.000 0.249 312 N C 0.755 176.352 175.510 0.145 0.000 1.072 312 N CA 0.134 53.264 53.050 0.134 0.000 0.710 312 N CB -0.316 38.240 38.487 0.116 0.000 0.993 312 N HN 0.163 nan 8.380 nan 0.000 0.547 313 R N -0.104 120.496 120.500 0.166 0.000 2.200 313 R HA 0.239 4.463 4.340 -0.192 0.000 0.208 313 R C 0.597 177.003 176.300 0.177 0.000 1.033 313 R CA 0.513 56.709 56.100 0.160 0.000 1.000 313 R CB 0.238 30.648 30.300 0.183 0.000 0.906 313 R HN 0.306 nan 8.270 nan 0.000 0.462 314 V N 0.615 120.647 119.914 0.197 0.000 3.000 314 V HA 0.236 4.241 4.120 -0.192 0.000 0.300 314 V C -1.936 174.309 176.094 0.252 0.000 1.251 314 V CA -1.075 61.373 62.300 0.247 0.000 0.972 314 V CB 2.721 34.715 31.823 0.285 0.000 1.065 314 V HN -0.028 nan 8.190 nan 0.000 0.431 315 D N 4.957 125.585 120.400 0.381 0.000 2.454 315 D HA 0.343 4.868 4.640 -0.192 0.000 0.225 315 D C 0.905 177.450 176.300 0.407 0.000 1.081 315 D CA -0.172 54.044 54.000 0.359 0.000 0.864 315 D CB 1.336 42.400 40.800 0.441 0.000 1.040 315 D HN 0.551 nan 8.370 nan 0.000 0.517 316 L N 2.478 123.840 121.223 0.230 0.000 2.376 316 L HA -0.099 4.126 4.340 -0.192 0.000 0.219 316 L C 2.376 179.333 176.870 0.146 0.000 1.133 316 L CA 0.555 55.502 54.840 0.179 0.000 0.816 316 L CB -0.328 41.767 42.059 0.060 0.000 0.933 316 L HN 0.360 nan 8.230 nan 0.000 0.449 317 S N -0.318 115.442 115.700 0.099 0.000 2.419 317 S HA -0.162 4.193 4.470 -0.192 0.000 0.235 317 S C 1.783 176.379 174.600 -0.006 0.000 1.019 317 S CA 0.735 58.951 58.200 0.026 0.000 0.982 317 S CB -0.243 62.951 63.200 -0.009 0.000 0.789 317 S HN 0.319 nan 8.310 nan 0.000 0.490 318 K N 1.290 121.685 120.400 -0.008 0.000 2.515 318 K HA 0.227 4.431 4.320 -0.192 0.000 0.196 318 K C 1.663 178.297 176.600 0.057 0.000 1.038 318 K CA 0.350 56.574 56.287 -0.106 0.000 0.967 318 K CB -0.579 31.679 32.500 -0.403 0.000 0.780 318 K HN 0.488 nan 8.250 nan 0.000 0.483 319 L N 0.391 121.694 121.223 0.134 0.000 2.307 319 L HA 0.026 4.251 4.340 -0.192 0.000 0.211 319 L C 0.504 177.410 176.870 0.060 0.000 1.099 319 L CA 0.114 55.027 54.840 0.122 0.000 0.816 319 L CB 0.162 42.285 42.059 0.105 0.000 0.952 319 L HN -0.226 nan 8.230 nan 0.000 0.455 320 V N 0.871 120.804 119.914 0.031 0.000 2.356 320 V HA 0.022 4.027 4.120 -0.192 0.000 0.258 320 V C 1.366 177.462 176.094 0.002 0.000 1.065 320 V CA 0.451 62.760 62.300 0.015 0.000 0.935 320 V CB 0.541 32.359 31.823 -0.008 0.000 1.061 320 V HN 0.388 nan 8.190 nan 0.000 0.484 321 T N 0.667 115.257 114.554 0.059 0.000 3.040 321 T HA 0.140 4.374 4.350 -0.192 0.000 0.252 321 T C 0.480 175.122 174.700 -0.096 0.000 1.064 321 T CA 0.374 62.494 62.100 0.034 0.000 1.110 321 T CB 0.043 69.011 68.868 0.167 0.000 0.921 321 T HN 0.612 nan 8.240 nan 0.000 0.480 322 H N -0.160 118.834 119.070 -0.127 0.000 2.600 322 H HA 0.748 5.189 4.556 -0.192 0.000 0.357 322 H C -1.335 173.810 175.328 -0.305 0.000 1.106 322 H CA -0.893 55.008 56.048 -0.246 0.000 1.193 322 H CB 2.110 31.740 29.762 -0.220 0.000 1.594 322 H HN 0.021 nan 8.280 nan 0.000 0.526 323 V N 4.024 123.727 119.914 -0.352 0.000 2.525 323 V HA 0.296 4.301 4.120 -0.192 0.000 0.299 323 V C -1.103 174.705 176.094 -0.478 0.000 1.034 323 V CA -0.809 61.303 62.300 -0.313 0.000 0.863 323 V CB 0.680 32.396 31.823 -0.178 0.000 0.999 323 V HN 0.647 nan 8.190 nan 0.000 0.423 324 Y N 2.423 122.618 120.300 -0.176 0.000 2.487 324 Y HA 0.671 5.104 4.550 -0.194 0.000 0.337 324 Y C 0.088 175.837 175.900 -0.253 0.000 1.076 324 Y CA -0.756 57.208 58.100 -0.227 0.000 1.115 324 Y CB 1.682 39.983 38.460 -0.265 0.000 1.235 324 Y HN 0.626 nan 8.280 nan 0.000 0.468 325 H N 0.360 119.494 119.070 0.106 0.000 2.708 325 H HA 0.619 5.061 4.556 -0.190 0.000 0.320 325 H C -0.282 175.236 175.328 0.316 0.000 0.991 325 H CA -0.527 55.616 56.048 0.158 0.000 1.243 325 H CB 1.286 31.099 29.762 0.085 0.000 1.446 325 H HN 0.861 nan 8.280 nan 0.000 0.502 326 G N 1.902 110.899 108.800 0.329 0.000 3.088 326 G HA2 -0.186 3.659 3.960 -0.192 0.000 0.620 326 G HA3 -0.186 3.659 3.960 -0.192 0.000 0.620 326 G C 0.024 175.040 174.900 0.192 0.000 1.375 326 G CA -0.878 44.380 45.100 0.264 0.000 1.016 326 G HN 0.507 nan 8.290 nan 0.000 0.590 327 F N 1.405 121.371 119.950 0.027 0.000 2.141 327 F HA -0.154 4.258 4.527 -0.192 0.000 0.300 327 F C 2.256 178.072 175.800 0.026 0.000 1.079 327 F CA 2.585 60.611 58.000 0.043 0.000 1.264 327 F CB 0.247 39.279 39.000 0.052 0.000 1.011 327 F HN 0.527 nan 8.300 nan 0.000 0.487 328 D N -1.580 118.828 120.400 0.014 0.000 2.354 328 D HA -0.170 4.355 4.640 -0.192 0.000 0.216 328 D C 1.739 177.853 176.300 -0.310 0.000 0.970 328 D CA 1.097 54.974 54.000 -0.204 0.000 0.905 328 D CB -0.525 40.064 40.800 -0.351 0.000 0.903 328 D HN 0.466 nan 8.370 nan 0.000 0.508 329 H N -0.414 118.571 119.070 -0.141 0.000 2.539 329 H HA 0.199 4.639 4.556 -0.193 0.000 0.269 329 H C 2.106 177.128 175.328 -0.510 0.000 0.980 329 H CA -0.101 55.749 56.048 -0.331 0.000 1.152 329 H CB 0.495 30.055 29.762 -0.336 0.000 1.407 329 H HN 0.224 nan 8.280 nan 0.000 0.564 330 I N 0.854 121.154 120.570 -0.451 0.000 2.163 330 I HA -0.301 3.754 4.170 -0.192 0.000 0.243 330 I C 2.645 178.198 176.117 -0.939 0.000 1.085 330 I CA 1.605 62.418 61.300 -0.812 0.000 1.347 330 I CB -0.136 37.188 38.000 -1.127 0.000 1.044 330 I HN 0.262 nan 8.210 nan 0.000 0.408 331 E N 1.203 120.804 120.200 -0.999 0.000 2.077 331 E HA -0.306 3.929 4.350 -0.192 0.000 0.193 331 E C 2.109 178.484 176.600 -0.375 0.000 0.989 331 E CA 1.608 57.499 56.400 -0.848 0.000 0.800 331 E CB -0.056 29.380 29.700 -0.441 0.000 0.746 331 E HN 0.492 nan 8.360 nan 0.000 0.452 332 E N -0.064 119.929 120.200 -0.345 0.000 2.051 332 E HA -0.215 4.019 4.350 -0.192 0.000 0.192 332 E C 1.948 178.343 176.600 -0.341 0.000 0.991 332 E CA 1.166 57.389 56.400 -0.295 0.000 0.799 332 E CB -0.209 29.287 29.700 -0.340 0.000 0.748 332 E HN 0.352 nan 8.360 nan 0.000 0.449 333 A N 1.031 123.564 122.820 -0.478 0.000 1.877 333 A HA -0.159 4.046 4.320 -0.192 0.000 0.216 333 A C 2.165 179.632 177.584 -0.195 0.000 1.186 333 A CA 1.378 53.228 52.037 -0.311 0.000 0.620 333 A CB -0.752 18.073 19.000 -0.292 0.000 0.822 333 A HN 0.401 nan 8.150 nan 0.000 0.443 334 L N -0.068 121.014 121.223 -0.235 0.000 2.017 334 L HA -0.105 4.120 4.340 -0.192 0.000 0.208 334 L C 2.221 179.085 176.870 -0.011 0.000 1.073 334 L CA 1.717 56.505 54.840 -0.087 0.000 0.745 334 L CB -0.517 41.519 42.059 -0.039 0.000 0.894 334 L HN 0.402 nan 8.230 nan 0.000 0.432 335 L N -1.217 119.990 121.223 -0.027 0.000 2.265 335 L HA -0.204 4.021 4.340 -0.192 0.000 0.215 335 L C 2.404 179.253 176.870 -0.035 0.000 1.117 335 L CA 0.532 55.373 54.840 0.003 0.000 0.782 335 L CB -0.553 41.503 42.059 -0.004 0.000 0.914 335 L HN 0.347 nan 8.230 nan 0.000 0.441 336 L N -0.684 120.500 121.223 -0.065 0.000 2.093 336 L HA -0.166 4.059 4.340 -0.192 0.000 0.208 336 L C 2.410 179.235 176.870 -0.075 0.000 1.085 336 L CA 1.671 56.462 54.840 -0.082 0.000 0.755 336 L CB -0.287 41.700 42.059 -0.120 0.000 0.904 336 L HN 0.190 nan 8.230 nan 0.000 0.435 337 M N -0.907 118.661 119.600 -0.053 0.000 2.394 337 M HA -0.157 4.208 4.480 -0.192 0.000 0.264 337 M C 2.137 178.422 176.300 -0.025 0.000 1.073 337 M CA 1.206 56.485 55.300 -0.036 0.000 1.111 337 M CB -0.940 31.653 32.600 -0.012 0.000 1.401 337 M HN 0.301 nan 8.290 nan 0.000 0.448 338 K N 0.498 120.889 120.400 -0.015 0.000 2.044 338 K HA -0.134 4.071 4.320 -0.192 0.000 0.204 338 K C 1.115 177.670 176.600 -0.076 0.000 1.049 338 K CA 1.312 57.574 56.287 -0.042 0.000 0.945 338 K CB 0.189 32.647 32.500 -0.070 0.000 0.724 338 K HN 0.150 nan 8.250 nan 0.000 0.440 339 D N 1.008 121.368 120.400 -0.067 0.000 2.277 339 D HA -0.047 4.477 4.640 -0.192 0.000 0.208 339 D C -0.312 175.962 176.300 -0.043 0.000 0.962 339 D CA 0.551 54.515 54.000 -0.060 0.000 0.865 339 D CB 0.126 40.896 40.800 -0.050 0.000 0.939 339 D HN 0.168 nan 8.370 nan 0.000 0.510 340 K N 1.168 121.542 120.400 -0.042 0.000 3.653 340 K HA -0.124 4.081 4.320 -0.192 0.000 0.275 340 K C -2.386 174.203 176.600 -0.018 0.000 0.962 340 K CA 0.012 56.280 56.287 -0.032 0.000 0.773 340 K CB -1.243 31.244 32.500 -0.021 0.000 1.463 340 K HN 0.298 nan 8.250 nan 0.000 0.450 341 P HA -0.095 nan 4.420 nan 0.000 0.269 341 P C 0.500 177.813 177.300 0.022 0.000 1.215 341 P CA 0.020 63.124 63.100 0.007 0.000 0.780 341 P CB 0.768 32.481 31.700 0.022 0.000 0.898 342 K N 1.374 121.791 120.400 0.029 0.000 2.280 342 K HA -0.142 4.063 4.320 -0.192 0.000 0.202 342 K C 0.708 177.337 176.600 0.048 0.000 1.047 342 K CA 1.592 57.899 56.287 0.034 0.000 0.942 342 K CB -0.419 32.098 32.500 0.028 0.000 0.739 342 K HN 0.380 nan 8.250 nan 0.000 0.457 343 D N 1.010 121.452 120.400 0.070 0.000 2.395 343 D HA 0.031 4.555 4.640 -0.192 0.000 0.226 343 D C -0.154 176.252 176.300 0.177 0.000 1.146 343 D CA -0.391 53.665 54.000 0.092 0.000 0.830 343 D CB 0.019 40.864 40.800 0.074 0.000 0.958 343 D HN 0.224 nan 8.370 nan 0.000 0.501 344 L N -0.072 121.228 121.223 0.130 0.000 2.329 344 L HA 0.462 4.687 4.340 -0.192 0.000 0.279 344 L C -0.093 176.814 176.870 0.063 0.000 1.014 344 L CA -0.602 54.304 54.840 0.109 0.000 0.814 344 L CB 1.840 43.856 42.059 -0.071 0.000 1.257 344 L HN -0.128 nan 8.230 nan 0.000 0.424 345 I N 1.246 121.861 120.570 0.076 0.000 4.021 345 I HA 0.307 4.362 4.170 -0.192 0.000 0.245 345 I C 0.014 176.152 176.117 0.035 0.000 1.093 345 I CA -0.451 60.884 61.300 0.058 0.000 1.702 345 I CB 0.217 38.263 38.000 0.075 0.000 1.597 345 I HN 0.407 nan 8.210 nan 0.000 0.443 346 K N 1.468 121.895 120.400 0.045 0.000 2.426 346 K HA 0.732 4.937 4.320 -0.192 0.000 0.251 346 K C -1.311 175.307 176.600 0.031 0.000 0.941 346 K CA -0.526 55.773 56.287 0.019 0.000 0.808 346 K CB 2.570 35.078 32.500 0.013 0.000 1.265 346 K HN 0.229 nan 8.250 nan 0.000 0.432 347 A N 1.583 124.408 122.820 0.008 0.000 2.342 347 A HA 0.680 4.884 4.320 -0.192 0.000 0.323 347 A C -0.929 176.671 177.584 0.028 0.000 1.125 347 A CA -0.667 51.394 52.037 0.040 0.000 0.785 347 A CB 1.128 20.161 19.000 0.055 0.000 1.221 347 A HN 0.303 nan 8.150 nan 0.000 0.463 348 V N 2.752 122.678 119.914 0.020 0.000 2.540 348 V HA 0.422 4.427 4.120 -0.192 0.000 0.302 348 V C -0.474 175.615 176.094 -0.010 0.000 1.035 348 V CA -0.519 61.774 62.300 -0.012 0.000 0.873 348 V CB 1.820 33.620 31.823 -0.039 0.000 0.992 348 V HN 0.654 nan 8.190 nan 0.000 0.428 349 V N 6.367 126.263 119.914 -0.030 0.000 2.347 349 V HA 0.453 4.458 4.120 -0.192 0.000 0.280 349 V C -0.020 176.032 176.094 -0.070 0.000 1.021 349 V CA -0.328 61.949 62.300 -0.037 0.000 0.847 349 V CB 1.392 33.148 31.823 -0.111 0.000 0.990 349 V HN 0.653 nan 8.190 nan 0.000 0.444 350 I N 6.232 126.715 120.570 -0.144 0.000 2.297 350 I HA 0.227 4.282 4.170 -0.192 0.000 0.291 350 I C 0.069 176.187 176.117 0.001 0.000 1.033 350 I CA -0.481 60.744 61.300 -0.125 0.000 1.253 350 I CB 0.988 38.799 38.000 -0.315 0.000 1.396 350 I HN 0.344 nan 8.210 nan 0.000 0.476 351 L N 0.000 121.274 121.223 0.085 0.000 2.949 351 L HA 0.000 4.225 4.340 -0.192 0.000 0.249 351 L CA 0.000 54.939 54.840 0.165 0.000 0.813 351 L CB 0.000 42.193 42.059 0.224 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502