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 3fsr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 0.000 176.393 176.300 0.154 0.000 1.140 1 M CA 0.000 55.384 55.300 0.140 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 K N 0.546 121.035 120.400 0.150 0.000 2.154 2 K HA 0.814 5.136 4.320 0.002 0.000 0.264 2 K C -0.508 176.413 176.600 0.534 0.000 1.008 2 K CA 0.107 56.570 56.287 0.294 0.000 0.937 2 K CB 1.372 33.996 32.500 0.207 0.000 1.002 2 K HN 0.923 nan 8.250 nan 0.000 0.469 3 G N 2.730 111.942 108.800 0.687 0.000 2.750 3 G HA2 0.246 4.208 3.960 0.002 0.000 0.298 3 G HA3 0.246 4.208 3.960 0.002 0.000 0.298 3 G C -2.062 173.000 174.900 0.270 0.000 1.412 3 G CA -0.775 44.666 45.100 0.569 0.000 1.078 3 G HN 0.474 nan 8.290 nan 0.000 0.573 4 F N 2.858 122.602 119.950 -0.343 0.000 2.438 4 F HA 0.662 5.190 4.527 0.002 0.000 0.360 4 F C 0.538 176.075 175.800 -0.437 0.000 1.118 4 F CA -0.135 57.327 58.000 -0.896 0.000 1.164 4 F CB 0.819 38.952 39.000 -1.445 0.000 1.131 4 F HN 0.681 nan 8.300 nan 0.000 0.527 5 A N 6.882 129.195 122.820 -0.845 0.000 2.386 5 A HA 0.649 4.970 4.320 0.002 0.000 0.308 5 A C -0.785 176.400 177.584 -0.666 0.000 1.128 5 A CA -1.014 50.694 52.037 -0.549 0.000 0.789 5 A CB 1.285 20.086 19.000 -0.333 0.000 1.325 5 A HN 0.812 nan 8.150 nan 0.000 0.437 6 M N 2.857 122.199 119.600 -0.429 0.000 2.108 6 M HA 0.313 4.794 4.480 0.002 0.000 0.347 6 M C -0.698 175.445 176.300 -0.263 0.000 1.326 6 M CA -0.228 54.859 55.300 -0.355 0.000 1.126 6 M CB -0.035 32.417 32.600 -0.247 0.000 1.606 6 M HN 0.695 nan 8.290 nan 0.000 0.462 7 L N 3.395 124.476 121.223 -0.237 0.000 2.131 7 L HA 0.102 4.444 4.340 0.002 0.000 0.206 7 L C 0.935 177.812 176.870 0.012 0.000 1.087 7 L CA 0.449 55.219 54.840 -0.116 0.000 0.767 7 L CB -0.574 41.429 42.059 -0.093 0.000 0.917 7 L HN 0.918 nan 8.230 nan 0.000 0.441 8 S N -0.997 114.674 115.700 -0.048 0.000 2.643 8 S HA 0.321 4.793 4.470 0.002 0.000 0.266 8 S C -0.519 174.039 174.600 -0.070 0.000 1.130 8 S CA -1.188 56.998 58.200 -0.022 0.000 0.817 8 S CB 0.555 63.758 63.200 0.004 0.000 1.107 8 S HN 0.198 nan 8.310 nan 0.000 0.471 9 I N 0.512 121.054 120.570 -0.047 0.000 2.906 9 I HA 0.450 4.622 4.170 0.002 0.000 0.301 9 I C 1.472 177.563 176.117 -0.042 0.000 1.221 9 I CA 0.877 62.147 61.300 -0.050 0.000 1.435 9 I CB -0.935 37.065 38.000 -0.001 0.000 1.345 9 I HN 1.632 nan 8.210 nan 0.000 0.558 10 G N 4.252 112.983 108.800 -0.115 0.000 2.234 10 G HA2 -0.280 3.682 3.960 0.002 0.000 0.260 10 G HA3 -0.280 3.682 3.960 0.002 0.000 0.260 10 G C 0.171 175.082 174.900 0.019 0.000 0.987 10 G CA 0.280 45.404 45.100 0.041 0.000 0.625 10 G HN 0.741 nan 8.290 nan 0.000 0.532 11 K N 0.189 120.523 120.400 -0.109 0.000 2.345 11 K HA 0.687 5.008 4.320 0.002 0.000 0.255 11 K C -0.094 176.379 176.600 -0.211 0.000 0.934 11 K CA -0.430 55.809 56.287 -0.080 0.000 0.801 11 K CB 3.099 35.575 32.500 -0.041 0.000 1.137 11 K HN 0.673 nan 8.250 nan 0.000 0.424 12 V N -1.549 118.227 119.914 -0.230 0.000 3.130 12 V HA 1.012 5.133 4.120 0.002 0.000 0.310 12 V C -0.198 175.596 176.094 -0.500 0.000 1.158 12 V CA -0.738 61.264 62.300 -0.497 0.000 1.029 12 V CB 1.827 33.245 31.823 -0.675 0.000 1.057 12 V HN 0.890 nan 8.190 nan 0.000 0.436 13 G N -0.453 107.835 108.800 -0.853 0.000 2.355 13 G HA2 0.404 4.365 3.960 0.002 0.000 0.296 13 G HA3 0.404 4.365 3.960 0.002 0.000 0.296 13 G C -2.088 172.456 174.900 -0.594 0.000 1.507 13 G CA -0.894 43.866 45.100 -0.566 0.000 0.823 13 G HN 0.918 nan 8.290 nan 0.000 0.569 14 W N 0.714 121.949 121.300 -0.108 0.000 2.253 14 W HA 0.551 5.213 4.660 0.002 0.000 0.322 14 W C 1.079 177.580 176.519 -0.030 0.000 1.342 14 W CA -0.012 57.338 57.345 0.008 0.000 1.218 14 W CB 0.746 30.275 29.460 0.116 0.000 1.205 14 W HN 0.564 nan 8.180 nan 0.000 0.551 15 I N -0.426 120.278 120.570 0.224 0.000 3.145 15 I HA 0.646 4.818 4.170 0.002 0.000 0.313 15 I C -1.035 175.177 176.117 0.159 0.000 1.122 15 I CA -1.509 59.863 61.300 0.120 0.000 0.987 15 I CB 2.335 40.329 38.000 -0.009 0.000 1.236 15 I HN 0.199 nan 8.210 nan 0.000 0.453 16 E N 2.665 122.925 120.200 0.100 0.000 2.133 16 E HA 0.487 4.838 4.350 0.002 0.000 0.274 16 E C -1.422 175.221 176.600 0.072 0.000 0.930 16 E CA -0.441 56.018 56.400 0.098 0.000 0.770 16 E CB 1.310 31.054 29.700 0.073 0.000 1.104 16 E HN 0.543 nan 8.360 nan 0.000 0.403 17 K N 2.883 123.338 120.400 0.092 0.000 2.385 17 K HA 0.226 4.548 4.320 0.002 0.000 0.248 17 K C -0.845 175.802 176.600 0.078 0.000 0.955 17 K CA -1.023 55.307 56.287 0.072 0.000 0.816 17 K CB 1.789 34.335 32.500 0.077 0.000 1.250 17 K HN 0.591 nan 8.250 nan 0.000 0.434 18 E N 2.721 122.954 120.200 0.056 0.000 2.415 18 E HA -0.077 4.274 4.350 0.002 0.000 0.260 18 E C -0.558 176.085 176.600 0.072 0.000 1.016 18 E CA 0.143 56.573 56.400 0.050 0.000 0.924 18 E CB 0.561 30.279 29.700 0.030 0.000 0.961 18 E HN 0.272 nan 8.360 nan 0.000 0.459 19 K N 6.015 126.457 120.400 0.070 0.000 2.412 19 K HA 0.135 4.457 4.320 0.002 0.000 0.281 19 K C -2.214 174.411 176.600 0.042 0.000 1.027 19 K CA -1.300 55.034 56.287 0.078 0.000 0.989 19 K CB 0.462 32.967 32.500 0.008 0.000 0.935 19 K HN 0.255 nan 8.250 nan 0.000 0.475 20 P HA 0.143 nan 4.420 nan 0.000 0.274 20 P C -1.508 175.833 177.300 0.067 0.000 1.231 20 P CA -0.532 62.629 63.100 0.101 0.000 0.790 20 P CB 1.349 33.171 31.700 0.204 0.000 0.951 21 A N 2.467 125.341 122.820 0.090 0.000 2.374 21 A HA 0.755 5.077 4.320 0.002 0.000 0.317 21 A C -2.636 175.029 177.584 0.134 0.000 1.094 21 A CA -1.652 50.419 52.037 0.055 0.000 0.765 21 A CB 0.539 19.549 19.000 0.015 0.000 1.268 21 A HN 0.379 nan 8.150 nan 0.000 0.438 22 P HA 0.423 nan 4.420 nan 0.000 0.284 22 P C 0.471 177.817 177.300 0.077 0.000 1.253 22 P CA 0.017 63.146 63.100 0.049 0.000 0.800 22 P CB 1.209 32.871 31.700 -0.062 0.000 0.961 23 G N 2.974 111.863 108.800 0.147 0.000 2.683 23 G HA2 0.145 4.106 3.960 0.002 0.000 0.260 23 G HA3 0.145 4.106 3.960 0.002 0.000 0.260 23 G C -1.569 173.351 174.900 0.033 0.000 1.238 23 G CA -1.085 44.081 45.100 0.110 0.000 0.934 23 G HN 0.293 nan 8.290 nan 0.000 0.534 24 P HA -0.084 nan 4.420 nan 0.000 0.218 24 P C 0.832 177.894 177.300 -0.396 0.000 1.146 24 P CA 1.266 64.210 63.100 -0.261 0.000 0.813 24 P CB 0.024 31.478 31.700 -0.409 0.000 0.778 25 F N -2.146 117.821 119.950 0.028 0.000 2.682 25 F HA 0.177 4.705 4.527 0.002 0.000 0.308 25 F C 0.840 176.645 175.800 0.008 0.000 1.093 25 F CA -0.208 57.809 58.000 0.028 0.000 1.244 25 F CB 0.074 39.100 39.000 0.044 0.000 1.052 25 F HN -0.204 nan 8.300 nan 0.000 0.573 26 D N 0.214 120.671 120.400 0.093 0.000 2.440 26 D HA 0.658 5.300 4.640 0.002 0.000 0.258 26 D C -0.283 175.953 176.300 -0.107 0.000 1.092 26 D CA -0.330 53.645 54.000 -0.042 0.000 1.016 26 D CB 1.761 42.467 40.800 -0.156 0.000 1.141 26 D HN -0.009 nan 8.370 nan 0.000 0.552 27 A N 0.453 123.156 122.820 -0.195 0.000 2.435 27 A HA 0.574 4.895 4.320 0.002 0.000 0.304 27 A C -1.007 176.448 177.584 -0.216 0.000 1.064 27 A CA -0.662 51.280 52.037 -0.159 0.000 0.727 27 A CB 1.103 20.031 19.000 -0.119 0.000 1.284 27 A HN 0.362 nan 8.150 nan 0.000 0.415 28 I N 1.846 122.319 120.570 -0.160 0.000 2.385 28 I HA 0.503 4.675 4.170 0.002 0.000 0.294 28 I C -0.295 175.721 176.117 -0.170 0.000 0.988 28 I CA -0.511 60.700 61.300 -0.149 0.000 1.265 28 I CB 1.005 38.923 38.000 -0.136 0.000 1.388 28 I HN 0.288 nan 8.210 nan 0.000 0.480 29 V N 6.655 126.367 119.914 -0.337 0.000 2.709 29 V HA 0.513 4.634 4.120 0.002 0.000 0.308 29 V C -0.067 175.680 176.094 -0.578 0.000 1.062 29 V CA -0.984 61.041 62.300 -0.460 0.000 0.901 29 V CB 2.476 33.930 31.823 -0.615 0.000 1.003 29 V HN 0.819 nan 8.190 nan 0.000 0.425 30 R N 3.564 123.927 120.500 -0.229 0.000 2.407 30 R HA 0.673 5.015 4.340 0.002 0.000 0.303 30 R C -2.962 173.298 176.300 -0.067 0.000 0.981 30 R CA -1.953 54.018 56.100 -0.214 0.000 0.905 30 R CB 1.427 31.587 30.300 -0.232 0.000 1.099 30 R HN 0.350 nan 8.270 nan 0.000 0.459 31 P HA 0.040 nan 4.420 nan 0.000 0.271 31 P C -0.096 177.287 177.300 0.139 0.000 1.216 31 P CA -0.203 63.055 63.100 0.263 0.000 0.771 31 P CB 0.745 32.659 31.700 0.357 0.000 0.864 32 L N 1.363 122.664 121.223 0.131 0.000 2.470 32 L HA 0.430 4.771 4.340 0.002 0.000 0.219 32 L C 0.815 177.747 176.870 0.102 0.000 1.071 32 L CA 0.368 55.266 54.840 0.096 0.000 0.850 32 L CB 0.128 42.235 42.059 0.081 0.000 1.040 32 L HN 0.389 nan 8.230 nan 0.000 0.475 33 A N 0.327 123.217 122.820 0.115 0.000 2.532 33 A HA 0.592 4.914 4.320 0.002 0.000 0.296 33 A C -1.014 176.632 177.584 0.104 0.000 1.058 33 A CA -0.470 51.628 52.037 0.102 0.000 0.729 33 A CB 1.357 20.406 19.000 0.082 0.000 1.285 33 A HN -0.099 nan 8.150 nan 0.000 0.396 34 V N -1.237 118.743 119.914 0.109 0.000 3.102 34 V HA 1.051 5.172 4.120 0.002 0.000 0.312 34 V C -0.111 176.052 176.094 0.116 0.000 1.135 34 V CA -0.443 61.932 62.300 0.124 0.000 1.022 34 V CB 1.579 33.550 31.823 0.247 0.000 1.056 34 V HN 2.427 nan 8.190 nan 0.000 0.436 35 A N 2.820 125.713 122.820 0.121 0.000 2.455 35 A HA 0.975 5.296 4.320 0.002 0.000 0.300 35 A C -3.088 174.581 177.584 0.142 0.000 1.040 35 A CA -1.660 50.434 52.037 0.094 0.000 0.697 35 A CB 1.979 21.002 19.000 0.038 0.000 1.265 35 A HN 0.815 nan 8.150 nan 0.000 0.407 36 P HA 0.493 nan 4.420 nan 0.000 0.279 36 P C -0.511 176.811 177.300 0.037 0.000 1.252 36 P CA -0.336 62.913 63.100 0.247 0.000 0.811 36 P CB 1.469 33.277 31.700 0.180 0.000 1.035 37 C N 0.981 120.280 119.300 -0.001 0.000 2.614 37 C HA 0.365 4.827 4.460 0.002 0.000 0.320 37 C C 2.303 177.261 174.990 -0.053 0.000 1.200 37 C CA -0.018 58.969 59.018 -0.050 0.000 1.700 37 C CB 0.547 28.230 27.740 -0.094 0.000 2.275 37 C HN 0.720 nan 8.230 nan 0.000 0.492 38 T N 1.806 116.317 114.554 -0.072 0.000 2.721 38 T HA -0.193 4.158 4.350 0.002 0.000 0.268 38 T C 1.888 176.504 174.700 -0.140 0.000 1.038 38 T CA 2.557 64.568 62.100 -0.148 0.000 1.145 38 T CB -0.259 68.564 68.868 -0.075 0.000 0.858 38 T HN 0.976 nan 8.240 nan 0.000 0.459 39 S N 1.733 117.447 115.700 0.024 0.000 2.368 39 S HA -0.175 4.297 4.470 0.002 0.000 0.225 39 S C 1.684 176.372 174.600 0.146 0.000 1.030 39 S CA 1.297 59.561 58.200 0.106 0.000 0.999 39 S CB -0.483 62.758 63.200 0.068 0.000 0.844 39 S HN 0.427 nan 8.310 nan 0.000 0.459 40 D N 1.816 122.312 120.400 0.159 0.000 2.144 40 D HA -0.031 4.611 4.640 0.002 0.000 0.199 40 D C 2.050 178.495 176.300 0.241 0.000 0.984 40 D CA 0.938 55.087 54.000 0.249 0.000 0.834 40 D CB -0.274 40.744 40.800 0.364 0.000 0.955 40 D HN 0.348 nan 8.370 nan 0.000 0.465 41 I N 1.297 121.899 120.570 0.054 0.000 2.113 41 I HA -0.238 3.933 4.170 0.002 0.000 0.238 41 I C 2.339 178.537 176.117 0.136 0.000 1.070 41 I CA 1.378 62.686 61.300 0.013 0.000 1.332 41 I CB -1.501 36.360 38.000 -0.232 0.000 1.044 41 I HN 0.135 nan 8.210 nan 0.000 0.402 42 H N 0.596 119.754 119.070 0.147 0.000 2.390 42 H HA -0.130 4.427 4.556 0.002 0.000 0.298 42 H C 2.328 177.734 175.328 0.130 0.000 1.106 42 H CA 1.901 58.034 56.048 0.142 0.000 1.297 42 H CB -0.893 28.941 29.762 0.120 0.000 1.375 42 H HN 0.302 nan 8.280 nan 0.000 0.509 43 T N 0.525 115.216 114.554 0.228 0.000 2.708 43 T HA -0.083 4.268 4.350 0.002 0.000 0.266 43 T C 2.406 177.139 174.700 0.054 0.000 1.037 43 T CA 1.366 63.553 62.100 0.146 0.000 1.146 43 T CB -0.275 68.680 68.868 0.146 0.000 0.865 43 T HN 0.093 nan 8.240 nan 0.000 0.435 44 V N 0.110 120.015 119.914 -0.014 0.000 2.346 44 V HA 0.002 4.123 4.120 0.002 0.000 0.244 44 V C 1.903 177.800 176.094 -0.328 0.000 1.037 44 V CA 1.548 63.682 62.300 -0.276 0.000 1.029 44 V CB -0.490 31.006 31.823 -0.544 0.000 0.663 44 V HN 0.415 nan 8.190 nan 0.000 0.454 45 F N -0.174 119.853 119.950 0.129 0.000 2.656 45 F HA 0.201 4.729 4.527 0.002 0.000 0.291 45 F C 1.880 177.740 175.800 0.100 0.000 1.122 45 F CA 0.371 58.431 58.000 0.101 0.000 1.427 45 F CB 0.018 39.067 39.000 0.082 0.000 1.125 45 F HN 0.151 nan 8.300 nan 0.000 0.583 46 E N -0.575 119.781 120.200 0.260 0.000 2.548 46 E HA 0.275 4.626 4.350 0.002 0.000 0.206 46 E C 1.362 178.044 176.600 0.137 0.000 1.005 46 E CA 0.222 56.739 56.400 0.194 0.000 0.951 46 E CB 0.462 30.288 29.700 0.209 0.000 1.035 46 E HN 0.204 nan 8.360 nan 0.000 0.470 47 G N 1.391 110.259 108.800 0.113 0.000 2.321 47 G HA2 -0.394 3.567 3.960 0.002 0.000 0.287 47 G HA3 -0.394 3.567 3.960 0.002 0.000 0.287 47 G C 1.172 176.138 174.900 0.111 0.000 1.018 47 G CA 0.422 45.573 45.100 0.085 0.000 0.855 47 G HN 0.454 nan 8.290 nan 0.000 0.507 48 A N -0.126 122.786 122.820 0.154 0.000 1.997 48 A HA 0.035 4.356 4.320 0.002 0.000 0.221 48 A C 2.203 179.931 177.584 0.241 0.000 1.172 48 A CA 1.973 54.140 52.037 0.217 0.000 0.645 48 A CB -0.274 18.885 19.000 0.266 0.000 0.813 48 A HN 1.645 nan 8.150 nan 0.000 0.454 49 I N -5.483 115.180 120.570 0.155 0.000 3.947 49 I HA 0.561 4.733 4.170 0.002 0.000 0.327 49 I C 0.645 176.800 176.117 0.063 0.000 1.519 49 I CA 0.061 61.436 61.300 0.126 0.000 1.122 49 I CB -0.205 37.832 38.000 0.062 0.000 1.146 49 I HN 0.485 nan 8.210 nan 0.000 0.442 50 G N 1.590 110.427 108.800 0.061 0.000 2.757 50 G HA2 -0.167 3.794 3.960 0.002 0.000 0.638 50 G HA3 -0.167 3.794 3.960 0.002 0.000 0.638 50 G C -0.691 174.215 174.900 0.011 0.000 1.344 50 G CA -0.684 44.434 45.100 0.031 0.000 0.855 50 G HN 0.348 nan 8.290 nan 0.000 0.537 51 E N 0.585 120.786 120.200 0.002 0.000 2.398 51 E HA 0.390 4.742 4.350 0.002 0.000 0.263 51 E C 0.682 177.274 176.600 -0.014 0.000 1.046 51 E CA 0.197 56.593 56.400 -0.007 0.000 0.908 51 E CB 0.631 30.326 29.700 -0.008 0.000 0.963 51 E HN 0.471 nan 8.360 nan 0.000 0.431 52 R N 1.270 121.762 120.500 -0.014 0.000 2.799 52 R HA 0.370 4.712 4.340 0.002 0.000 0.270 52 R C -0.506 175.819 176.300 0.041 0.000 1.010 52 R CA -0.678 55.415 56.100 -0.012 0.000 0.916 52 R CB 1.836 32.103 30.300 -0.055 0.000 1.228 52 R HN 0.627 nan 8.270 nan 0.000 0.469 53 H N 2.125 121.148 119.070 -0.077 0.000 2.840 53 H HA 0.183 4.740 4.556 0.002 0.000 0.340 53 H C -0.603 174.677 175.328 -0.079 0.000 1.004 53 H CA -0.291 55.711 56.048 -0.076 0.000 1.288 53 H CB 0.969 30.697 29.762 -0.057 0.000 1.607 53 H HN 0.537 nan 8.280 nan 0.000 0.522 54 N N 2.808 121.235 118.700 -0.454 0.000 2.721 54 N HA -0.230 4.511 4.740 0.002 0.000 0.249 54 N C -0.080 175.283 175.510 -0.245 0.000 1.072 54 N CA 1.093 53.891 53.050 -0.421 0.000 0.710 54 N CB -1.141 36.992 38.487 -0.591 0.000 0.993 54 N HN 0.731 nan 8.380 nan 0.000 0.547 55 M N 0.388 119.872 119.600 -0.192 0.000 2.084 55 M HA 0.298 4.779 4.480 0.002 0.000 0.351 55 M C 0.052 176.264 176.300 -0.147 0.000 1.240 55 M CA -0.432 54.783 55.300 -0.140 0.000 1.083 55 M CB 0.480 33.005 32.600 -0.123 0.000 1.593 55 M HN 0.079 nan 8.290 nan 0.000 0.463 56 I N 5.738 126.251 120.570 -0.096 0.000 2.683 56 I HA -0.038 4.133 4.170 0.002 0.000 0.286 56 I C 0.039 176.097 176.117 -0.098 0.000 1.175 56 I CA 0.120 61.378 61.300 -0.070 0.000 1.429 56 I CB 0.307 38.323 38.000 0.027 0.000 1.371 56 I HN 0.749 nan 8.210 nan 0.000 0.569 57 L N 5.224 126.381 121.223 -0.111 0.000 2.488 57 L HA 0.697 5.038 4.340 0.002 0.000 0.249 57 L C 0.636 177.064 176.870 -0.735 0.000 1.151 57 L CA -0.491 54.233 54.840 -0.194 0.000 0.806 57 L CB 0.741 42.793 42.059 -0.011 0.000 1.261 57 L HN 0.836 nan 8.230 nan 0.000 0.484 58 G N 0.192 108.443 108.800 -0.915 0.000 2.777 58 G HA2 -0.147 3.815 3.960 0.002 0.000 0.686 58 G HA3 -0.147 3.815 3.960 0.002 0.000 0.686 58 G C -0.382 174.120 174.900 -0.663 0.000 1.177 58 G CA -0.014 44.232 45.100 -1.423 0.000 0.775 58 G HN 1.114 nan 8.290 nan 0.000 0.613 59 H N -0.143 118.687 119.070 -0.400 0.000 3.124 59 H HA 0.380 4.938 4.556 0.002 0.000 0.250 59 H C -0.140 175.067 175.328 -0.201 0.000 1.184 59 H CA 0.185 56.113 56.048 -0.199 0.000 1.013 59 H CB 0.856 30.743 29.762 0.208 0.000 1.891 59 H HN 0.517 nan 8.280 nan 0.000 0.687 60 E N 1.694 121.671 120.200 -0.371 0.000 2.207 60 E HA 0.671 5.022 4.350 0.002 0.000 0.250 60 E C -1.151 175.348 176.600 -0.170 0.000 0.890 60 E CA -0.623 55.660 56.400 -0.195 0.000 0.749 60 E CB 2.022 31.612 29.700 -0.184 0.000 1.193 60 E HN 0.496 nan 8.360 nan 0.000 0.423 61 A N 1.950 124.682 122.820 -0.146 0.000 2.515 61 A HA 0.677 4.998 4.320 0.002 0.000 0.298 61 A C -0.673 176.938 177.584 0.044 0.000 1.059 61 A CA -0.794 51.204 52.037 -0.065 0.000 0.698 61 A CB 1.335 20.229 19.000 -0.177 0.000 1.289 61 A HN 0.375 nan 8.150 nan 0.000 0.404 62 V N -0.278 119.689 119.914 0.089 0.000 2.630 62 V HA 1.038 5.159 4.120 0.002 0.000 0.305 62 V C 0.237 176.420 176.094 0.148 0.000 1.046 62 V CA 0.323 62.689 62.300 0.111 0.000 0.934 62 V CB 1.167 33.044 31.823 0.089 0.000 1.003 62 V HN 1.922 nan 8.190 nan 0.000 0.451 63 G N 2.035 110.918 108.800 0.138 0.000 2.663 63 G HA2 0.563 4.525 3.960 0.002 0.000 0.299 63 G HA3 0.563 4.525 3.960 0.002 0.000 0.299 63 G C -1.759 173.182 174.900 0.069 0.000 1.372 63 G CA -0.565 44.606 45.100 0.118 0.000 0.781 63 G HN 1.008 nan 8.290 nan 0.000 0.491 64 E N -0.069 120.152 120.200 0.034 0.000 2.171 64 E HA 0.516 4.867 4.350 0.002 0.000 0.271 64 E C -0.567 176.036 176.600 0.007 0.000 0.916 64 E CA -0.593 55.830 56.400 0.037 0.000 0.774 64 E CB 2.059 31.783 29.700 0.041 0.000 1.128 64 E HN 0.221 nan 8.360 nan 0.000 0.403 65 V N 5.048 124.977 119.914 0.024 0.000 2.572 65 V HA -0.009 4.113 4.120 0.002 0.000 0.291 65 V C 1.202 177.307 176.094 0.018 0.000 1.039 65 V CA 0.286 62.589 62.300 0.004 0.000 1.055 65 V CB 1.018 32.868 31.823 0.044 0.000 0.969 65 V HN 0.715 nan 8.190 nan 0.000 0.482 66 V N 1.179 121.093 119.914 -0.000 0.000 3.612 66 V HA 0.483 4.604 4.120 0.002 0.000 0.268 66 V C 0.359 176.436 176.094 -0.029 0.000 1.365 66 V CA 0.460 62.766 62.300 0.011 0.000 1.044 66 V CB 0.197 32.059 31.823 0.065 0.000 0.820 66 V HN 0.863 nan 8.190 nan 0.000 0.444 67 E N 0.520 120.691 120.200 -0.047 0.000 2.363 67 E HA 0.568 4.919 4.350 0.002 0.000 0.281 67 E C -1.717 174.853 176.600 -0.051 0.000 0.953 67 E CA -0.439 55.927 56.400 -0.056 0.000 0.778 67 E CB 2.887 32.532 29.700 -0.093 0.000 1.220 67 E HN 0.408 nan 8.360 nan 0.000 0.431 68 V N 0.424 120.317 119.914 -0.036 0.000 2.962 68 V HA 0.918 5.039 4.120 0.002 0.000 0.313 68 V C 0.379 176.444 176.094 -0.047 0.000 1.099 68 V CA -0.175 62.106 62.300 -0.032 0.000 0.971 68 V CB 1.453 33.280 31.823 0.007 0.000 1.028 68 V HN 0.716 nan 8.190 nan 0.000 0.430 69 G N 1.340 110.104 108.800 -0.061 0.000 2.634 69 G HA2 0.372 4.333 3.960 0.002 0.000 0.255 69 G HA3 0.372 4.333 3.960 0.002 0.000 0.255 69 G C 1.075 175.902 174.900 -0.122 0.000 1.205 69 G CA 0.157 45.202 45.100 -0.092 0.000 0.884 69 G HN 1.760 nan 8.290 nan 0.000 0.549 70 S N -0.797 114.814 115.700 -0.149 0.000 2.469 70 S HA -0.070 4.401 4.470 0.002 0.000 0.238 70 S C 1.294 175.784 174.600 -0.184 0.000 0.998 70 S CA 1.520 59.635 58.200 -0.141 0.000 0.957 70 S CB 0.024 63.149 63.200 -0.124 0.000 0.764 70 S HN 0.530 nan 8.310 nan 0.000 0.514 71 E N 0.773 120.781 120.200 -0.320 0.000 2.481 71 E HA 0.298 4.650 4.350 0.002 0.000 0.198 71 E C -0.117 176.388 176.600 -0.160 0.000 1.027 71 E CA -0.084 56.099 56.400 -0.363 0.000 0.900 71 E CB 0.462 29.583 29.700 -0.965 0.000 0.993 71 E HN 0.370 nan 8.360 nan 0.000 0.482 72 V N 2.853 122.711 119.914 -0.095 0.000 2.521 72 V HA 0.009 4.130 4.120 0.002 0.000 0.286 72 V C 1.363 177.482 176.094 0.041 0.000 1.034 72 V CA 0.528 62.848 62.300 0.033 0.000 1.045 72 V CB 1.060 32.911 31.823 0.048 0.000 0.974 72 V HN 0.021 nan 8.190 nan 0.000 0.480 73 K N 2.192 122.635 120.400 0.070 0.000 2.399 73 K HA 0.169 4.490 4.320 0.002 0.000 0.196 73 K C 0.304 176.910 176.600 0.009 0.000 1.103 73 K CA 0.202 56.509 56.287 0.033 0.000 0.986 73 K CB 0.622 33.139 32.500 0.028 0.000 0.952 73 K HN 0.571 nan 8.250 nan 0.000 0.541 74 D N -0.635 119.776 120.400 0.018 0.000 2.449 74 D HA 0.169 4.810 4.640 0.002 0.000 0.210 74 D C -0.428 175.640 176.300 -0.387 0.000 1.094 74 D CA 0.203 54.099 54.000 -0.175 0.000 0.846 74 D CB 0.497 41.146 40.800 -0.252 0.000 1.003 74 D HN -0.056 nan 8.370 nan 0.000 0.504 75 F N 0.977 120.959 119.950 0.054 0.000 2.563 75 F HA 0.404 4.933 4.527 0.002 0.000 0.316 75 F C 0.244 176.067 175.800 0.039 0.000 1.076 75 F CA -1.057 56.974 58.000 0.052 0.000 0.921 75 F CB 2.072 41.045 39.000 -0.044 0.000 1.209 75 F HN -0.397 nan 8.300 nan 0.000 0.462 76 K N 1.092 121.623 120.400 0.218 0.000 2.532 76 K HA 0.622 4.944 4.320 0.002 0.000 0.265 76 K C -3.420 173.242 176.600 0.103 0.000 0.948 76 K CA -2.290 54.066 56.287 0.116 0.000 0.842 76 K CB 2.044 34.584 32.500 0.067 0.000 1.392 76 K HN 0.106 nan 8.250 nan 0.000 0.436 77 P HA -0.051 nan 4.420 nan 0.000 0.263 77 P C 0.618 177.952 177.300 0.056 0.000 1.175 77 P CA 1.848 64.976 63.100 0.046 0.000 0.761 77 P CB 0.361 32.074 31.700 0.022 0.000 0.794 78 G N 2.003 110.839 108.800 0.060 0.000 2.234 78 G HA2 -0.185 3.776 3.960 0.002 0.000 0.235 78 G HA3 -0.185 3.776 3.960 0.002 0.000 0.235 78 G C -0.146 174.806 174.900 0.087 0.000 0.997 78 G CA -0.350 44.787 45.100 0.062 0.000 0.623 78 G HN 0.511 nan 8.290 nan 0.000 0.514 79 D N 1.250 121.726 120.400 0.126 0.000 2.417 79 D HA 0.435 5.076 4.640 0.002 0.000 0.250 79 D C 0.962 177.364 176.300 0.170 0.000 1.166 79 D CA 0.129 54.245 54.000 0.194 0.000 0.881 79 D CB 0.593 41.591 40.800 0.331 0.000 1.164 79 D HN 0.351 nan 8.370 nan 0.000 0.467 80 R N 1.015 121.616 120.500 0.168 0.000 2.340 80 R HA 0.432 4.773 4.340 0.002 0.000 0.300 80 R C -0.297 176.103 176.300 0.168 0.000 1.069 80 R CA -0.492 55.691 56.100 0.139 0.000 0.984 80 R CB 0.805 31.175 30.300 0.116 0.000 1.003 80 R HN 0.279 nan 8.270 nan 0.000 0.459 81 V N -0.019 119.964 119.914 0.116 0.000 2.925 81 V HA 0.551 4.673 4.120 0.002 0.000 0.311 81 V C -0.412 175.726 176.094 0.074 0.000 1.104 81 V CA -1.096 61.253 62.300 0.082 0.000 0.954 81 V CB 2.108 33.909 31.823 -0.037 0.000 1.022 81 V HN 0.347 nan 8.190 nan 0.000 0.427 82 V N 3.398 123.352 119.914 0.067 0.000 2.465 82 V HA 0.429 4.550 4.120 0.002 0.000 0.279 82 V C 0.121 176.249 176.094 0.057 0.000 1.045 82 V CA -0.319 62.023 62.300 0.069 0.000 0.938 82 V CB 1.488 33.352 31.823 0.070 0.000 0.986 82 V HN 0.756 nan 8.190 nan 0.000 0.467 83 V N 8.243 128.212 119.914 0.091 0.000 2.350 83 V HA 0.344 4.465 4.120 0.002 0.000 0.276 83 V C -2.007 174.170 176.094 0.139 0.000 1.028 83 V CA -1.750 60.630 62.300 0.134 0.000 0.860 83 V CB 1.645 33.598 31.823 0.217 0.000 0.990 83 V HN 0.752 nan 8.190 nan 0.000 0.453 84 P HA 0.156 nan 4.420 nan 0.000 0.271 84 P C 0.548 177.980 177.300 0.221 0.000 1.218 84 P CA -0.162 63.023 63.100 0.142 0.000 0.780 84 P CB 1.381 33.152 31.700 0.118 0.000 0.901 85 A N 3.135 126.069 122.820 0.190 0.000 1.972 85 A HA -0.092 4.229 4.320 0.002 0.000 0.219 85 A C 1.080 178.805 177.584 0.235 0.000 1.169 85 A CA 1.334 53.531 52.037 0.267 0.000 0.635 85 A CB -0.771 18.315 19.000 0.144 0.000 0.810 85 A HN 0.492 nan 8.150 nan 0.000 0.446 86 I N 0.893 121.540 120.570 0.128 0.000 2.330 86 I HA 0.255 4.427 4.170 0.002 0.000 0.289 86 I C 0.256 176.410 176.117 0.060 0.000 1.001 86 I CA 0.242 61.596 61.300 0.090 0.000 1.193 86 I CB 1.670 39.708 38.000 0.063 0.000 1.345 86 I HN 0.158 nan 8.210 nan 0.000 0.461 87 T N 4.656 119.198 114.554 -0.020 0.000 3.241 87 T HA 0.551 4.903 4.350 0.002 0.000 0.387 87 T C -2.721 171.925 174.700 -0.091 0.000 1.451 87 T CA -2.064 60.021 62.100 -0.026 0.000 1.363 87 T CB 0.650 69.460 68.868 -0.097 0.000 1.074 87 T HN 0.098 nan 8.240 nan 0.000 0.598 88 P HA 0.245 nan 4.420 nan 0.000 0.272 88 P C -0.208 176.898 177.300 -0.323 0.000 1.240 88 P CA -0.303 62.569 63.100 -0.380 0.000 0.791 88 P CB 0.532 31.728 31.700 -0.840 0.000 0.978 89 D N 0.478 120.728 120.400 -0.250 0.000 2.348 89 D HA 0.008 4.650 4.640 0.002 0.000 0.253 89 D C -0.113 176.053 176.300 -0.224 0.000 1.161 89 D CA -0.031 53.890 54.000 -0.132 0.000 0.876 89 D CB 0.217 40.966 40.800 -0.084 0.000 1.160 89 D HN 0.297 nan 8.370 nan 0.000 0.459 90 W N 2.970 124.247 121.300 -0.038 0.000 3.290 90 W HA 0.197 4.858 4.660 0.002 0.000 0.287 90 W C 0.959 177.460 176.519 -0.030 0.000 1.288 90 W CA -0.420 56.906 57.345 -0.032 0.000 1.725 90 W CB 0.441 29.871 29.460 -0.050 0.000 1.103 90 W HN 0.144 nan 8.180 nan 0.000 0.670 91 R N 1.288 121.853 120.500 0.108 0.000 3.559 91 R HA 0.221 4.562 4.340 0.002 0.000 0.273 91 R C -0.045 176.271 176.300 0.027 0.000 1.423 91 R CA 0.127 56.263 56.100 0.059 0.000 1.581 91 R CB -0.018 30.290 30.300 0.014 0.000 1.338 91 R HN -0.103 nan 8.270 nan 0.000 0.667 92 T N -3.834 110.739 114.554 0.031 0.000 2.841 92 T HA 0.158 4.510 4.350 0.002 0.000 0.296 92 T C 1.191 175.912 174.700 0.035 0.000 1.166 92 T CA -0.615 61.495 62.100 0.017 0.000 1.007 92 T CB 1.667 70.531 68.868 -0.008 0.000 1.253 92 T HN 0.110 nan 8.240 nan 0.000 0.511 93 S N -0.016 115.704 115.700 0.033 0.000 2.414 93 S HA -0.052 4.419 4.470 0.002 0.000 0.227 93 S C 1.502 176.139 174.600 0.062 0.000 1.022 93 S CA 0.897 59.124 58.200 0.045 0.000 0.958 93 S CB -0.718 62.503 63.200 0.036 0.000 0.797 93 S HN 0.766 nan 8.310 nan 0.000 0.493 94 E N 1.364 121.600 120.200 0.059 0.000 2.118 94 E HA -0.066 4.285 4.350 0.002 0.000 0.195 94 E C 2.029 178.691 176.600 0.103 0.000 0.992 94 E CA 1.252 57.709 56.400 0.096 0.000 0.804 94 E CB -0.504 29.248 29.700 0.087 0.000 0.741 94 E HN 0.426 nan 8.360 nan 0.000 0.458 95 V N 0.752 120.703 119.914 0.061 0.000 2.453 95 V HA -0.243 3.878 4.120 0.002 0.000 0.247 95 V C 2.103 178.265 176.094 0.113 0.000 1.048 95 V CA 1.683 64.031 62.300 0.080 0.000 1.049 95 V CB -0.436 31.439 31.823 0.087 0.000 0.672 95 V HN 0.282 nan 8.190 nan 0.000 0.457 96 Q N -0.294 119.563 119.800 0.095 0.000 2.226 96 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 96 Q C 2.251 178.300 176.000 0.083 0.000 0.975 96 Q CA 1.073 56.927 55.803 0.085 0.000 0.866 96 Q CB -0.157 28.621 28.738 0.068 0.000 0.915 96 Q HN 0.570 nan 8.270 nan 0.000 0.440 97 R N -0.620 119.941 120.500 0.101 0.000 2.299 97 R HA 0.030 4.371 4.340 0.002 0.000 0.197 97 R C 0.853 177.215 176.300 0.104 0.000 0.971 97 R CA 0.605 56.784 56.100 0.131 0.000 1.030 97 R CB 0.362 30.777 30.300 0.192 0.000 0.932 97 R HN 0.359 nan 8.270 nan 0.000 0.477 98 G N 0.484 109.307 108.800 0.039 0.000 2.132 98 G HA2 -0.280 3.682 3.960 0.002 0.000 0.228 98 G HA3 -0.280 3.682 3.960 0.002 0.000 0.228 98 G C -0.451 174.201 174.900 -0.413 0.000 1.000 98 G CA -0.266 44.760 45.100 -0.124 0.000 0.693 98 G HN 0.362 nan 8.290 nan 0.000 0.515 99 Y N 1.243 121.557 120.300 0.023 0.000 2.658 99 Y HA 0.318 4.869 4.550 0.002 0.000 0.362 99 Y C 1.712 177.515 175.900 -0.161 0.000 1.017 99 Y CA -0.516 57.556 58.100 -0.047 0.000 1.134 99 Y CB -0.115 38.399 38.460 0.090 0.000 1.144 99 Y HN 0.490 nan 8.280 nan 0.000 0.655 100 H N -1.021 117.975 119.070 -0.123 0.000 2.456 100 H HA -0.132 4.426 4.556 0.002 0.000 0.296 100 H C 0.649 175.769 175.328 -0.346 0.000 1.079 100 H CA 1.494 57.319 56.048 -0.371 0.000 1.322 100 H CB 0.245 29.556 29.762 -0.752 0.000 1.388 100 H HN 0.454 nan 8.280 nan 0.000 0.538 101 Q N 0.704 120.129 119.800 -0.625 0.000 2.297 101 Q HA -0.093 4.248 4.340 0.002 0.000 0.208 101 Q C 0.668 176.303 176.000 -0.609 0.000 0.981 101 Q CA 1.174 56.621 55.803 -0.593 0.000 0.876 101 Q CB 0.029 28.286 28.738 -0.801 0.000 0.921 101 Q HN 0.739 nan 8.270 nan 0.000 0.446 102 H N -1.775 117.268 119.070 -0.045 0.000 2.510 102 H HA 0.275 4.832 4.556 0.002 0.000 0.266 102 H C -0.356 174.949 175.328 -0.040 0.000 1.146 102 H CA -0.287 55.744 56.048 -0.028 0.000 0.993 102 H CB 0.434 30.180 29.762 -0.027 0.000 1.727 102 H HN -0.030 nan 8.280 nan 0.000 0.590 103 S N 0.651 116.329 115.700 -0.037 0.000 2.506 103 S HA 0.279 4.751 4.470 0.002 0.000 0.291 103 S C 1.361 175.934 174.600 -0.044 0.000 1.230 103 S CA 0.811 58.971 58.200 -0.066 0.000 1.107 103 S CB -0.333 62.754 63.200 -0.189 0.000 0.942 103 S HN 0.844 nan 8.310 nan 0.000 0.502 104 G N 3.110 111.900 108.800 -0.016 0.000 2.147 104 G HA2 0.094 4.055 3.960 0.002 0.000 0.244 104 G HA3 0.094 4.055 3.960 0.002 0.000 0.244 104 G C 0.644 175.540 174.900 -0.008 0.000 1.005 104 G CA -0.068 45.021 45.100 -0.018 0.000 0.713 104 G HN 1.744 nan 8.290 nan 0.000 0.515 105 G N -1.729 107.082 108.800 0.018 0.000 2.333 105 G HA2 0.448 4.410 3.960 0.002 0.000 0.330 105 G HA3 0.448 4.410 3.960 0.002 0.000 0.330 105 G C -0.336 174.611 174.900 0.079 0.000 1.465 105 G CA -0.001 45.114 45.100 0.025 0.000 0.996 105 G HN 1.195 nan 8.290 nan 0.000 0.655 106 M N 1.136 120.771 119.600 0.059 0.000 2.268 106 M HA 0.423 4.904 4.480 0.002 0.000 0.349 106 M C 0.943 177.387 176.300 0.240 0.000 1.485 106 M CA 0.119 55.477 55.300 0.096 0.000 1.094 106 M CB -0.300 32.297 32.600 -0.007 0.000 1.843 106 M HN 1.150 nan 8.290 nan 0.000 0.460 107 L N 3.877 125.423 121.223 0.538 0.000 4.429 107 L HA -0.302 4.040 4.340 0.002 0.000 0.422 107 L C 1.203 178.164 176.870 0.151 0.000 1.149 107 L CA 1.131 56.149 54.840 0.298 0.000 0.972 107 L CB -2.200 40.054 42.059 0.324 0.000 2.059 107 L HN 0.867 nan 8.230 nan 0.000 0.870 108 A N -0.559 122.312 122.820 0.084 0.000 2.209 108 A HA 0.331 4.653 4.320 0.002 0.000 0.212 108 A C 2.177 179.731 177.584 -0.051 0.000 1.158 108 A CA 1.232 53.264 52.037 -0.007 0.000 0.742 108 A CB -0.499 18.489 19.000 -0.020 0.000 0.790 108 A HN 0.573 nan 8.150 nan 0.000 0.472 109 G N -1.441 107.329 108.800 -0.050 0.000 2.471 109 G HA2 -0.112 3.849 3.960 0.002 0.000 0.219 109 G HA3 -0.112 3.849 3.960 0.002 0.000 0.219 109 G C 0.421 175.327 174.900 0.010 0.000 1.125 109 G CA 0.430 45.485 45.100 -0.075 0.000 0.775 109 G HN 0.593 nan 8.290 nan 0.000 0.548 110 W N 2.060 123.264 121.300 -0.159 0.000 2.357 110 W HA 0.572 5.233 4.660 0.002 0.000 0.317 110 W C 0.771 177.181 176.519 -0.181 0.000 1.101 110 W CA -1.697 55.543 57.345 -0.175 0.000 1.380 110 W CB 0.694 30.046 29.460 -0.181 0.000 1.266 110 W HN -0.091 nan 8.180 nan 0.000 0.419 111 K N 4.000 124.215 120.400 -0.308 0.000 2.225 111 K HA 0.086 4.408 4.320 0.002 0.000 0.204 111 K C 0.250 176.554 176.600 -0.493 0.000 1.047 111 K CA 0.058 56.056 56.287 -0.482 0.000 0.970 111 K CB -0.206 32.031 32.500 -0.439 0.000 0.939 111 K HN 0.033 nan 8.250 nan 0.000 0.472 112 F N 2.445 122.304 119.950 -0.152 0.000 2.623 112 F HA -0.113 4.416 4.527 0.003 0.000 0.383 112 F C 1.426 177.141 175.800 -0.142 0.000 1.077 112 F CA 0.596 58.544 58.000 -0.087 0.000 1.268 112 F CB 0.247 39.268 39.000 0.034 0.000 1.053 112 F HN 0.148 nan 8.300 nan 0.000 0.571 113 S N 0.773 116.494 115.700 0.035 0.000 3.476 113 S HA -0.289 4.183 4.470 0.002 0.000 0.309 113 S C 0.958 175.392 174.600 -0.278 0.000 1.222 113 S CA 1.346 59.526 58.200 -0.034 0.000 0.922 113 S CB -1.167 62.135 63.200 0.169 0.000 1.023 113 S HN 0.919 nan 8.310 nan 0.000 0.591 114 N N -0.206 118.168 118.700 -0.545 0.000 3.225 114 N HA 0.224 4.965 4.740 0.002 0.000 0.250 114 N C 1.122 176.353 175.510 -0.465 0.000 0.980 114 N CA 1.649 54.223 53.050 -0.793 0.000 1.117 114 N CB 0.002 37.486 38.487 -1.671 0.000 1.488 114 N HN 0.697 nan 8.380 nan 0.000 0.833 115 V N -1.181 118.477 119.914 -0.426 0.000 3.605 115 V HA 0.456 4.578 4.120 0.002 0.000 0.284 115 V C 0.327 176.300 176.094 -0.201 0.000 1.386 115 V CA 0.040 62.179 62.300 -0.267 0.000 1.053 115 V CB -0.511 31.166 31.823 -0.244 0.000 0.857 115 V HN 0.447 nan 8.190 nan 0.000 0.436 116 K N -0.683 119.598 120.400 -0.199 0.000 2.509 116 K HA 0.435 4.756 4.320 0.002 0.000 0.266 116 K C -1.621 174.965 176.600 -0.024 0.000 0.987 116 K CA -0.767 55.457 56.287 -0.106 0.000 0.868 116 K CB 2.007 34.440 32.500 -0.111 0.000 1.421 116 K HN -0.034 nan 8.250 nan 0.000 0.444 117 D N 1.267 121.689 120.400 0.037 0.000 2.493 117 D HA 0.095 4.737 4.640 0.002 0.000 0.240 117 D C 0.507 176.920 176.300 0.189 0.000 1.142 117 D CA 0.668 54.715 54.000 0.078 0.000 0.872 117 D CB 1.135 41.994 40.800 0.099 0.000 1.173 117 D HN 0.682 nan 8.370 nan 0.000 0.467 118 G N 0.270 109.105 108.800 0.057 0.000 2.504 118 G HA2 0.283 4.245 3.960 0.002 0.000 0.257 118 G HA3 0.283 4.245 3.960 0.002 0.000 0.257 118 G C 1.028 175.721 174.900 -0.345 0.000 1.451 118 G CA -0.039 44.994 45.100 -0.112 0.000 1.059 118 G HN 0.384 nan 8.290 nan 0.000 0.550 119 V N -3.386 116.111 119.914 -0.696 0.000 3.621 119 V HA 0.358 4.480 4.120 0.002 0.000 0.285 119 V C 0.673 176.722 176.094 -0.075 0.000 1.346 119 V CA -0.002 61.841 62.300 -0.761 0.000 1.104 119 V CB -0.564 30.522 31.823 -1.228 0.000 0.913 119 V HN 0.281 nan 8.190 nan 0.000 0.432 120 F N 3.269 123.165 119.950 -0.091 0.000 2.727 120 F HA 0.729 5.258 4.527 0.002 0.000 0.349 120 F C 1.139 177.048 175.800 0.182 0.000 1.172 120 F CA -0.544 57.440 58.000 -0.027 0.000 1.355 120 F CB -0.659 38.262 39.000 -0.132 0.000 1.546 120 F HN 0.333 nan 8.300 nan 0.000 0.596 121 G N -0.607 108.524 108.800 0.553 0.000 2.642 121 G HA2 0.298 4.259 3.960 0.002 0.000 0.293 121 G HA3 0.298 4.259 3.960 0.002 0.000 0.293 121 G C 0.480 175.682 174.900 0.503 0.000 1.341 121 G CA -0.542 44.932 45.100 0.623 0.000 0.916 121 G HN 0.168 nan 8.290 nan 0.000 0.474 122 E N -0.845 119.424 120.200 0.114 0.000 2.160 122 E HA -0.056 4.295 4.350 0.002 0.000 0.195 122 E C -0.306 175.844 176.600 -0.750 0.000 0.991 122 E CA 1.278 57.374 56.400 -0.506 0.000 0.810 122 E CB -0.001 29.386 29.700 -0.522 0.000 0.742 122 E HN 0.372 nan 8.360 nan 0.000 0.466 123 F N -1.260 118.753 119.950 0.104 0.000 2.643 123 F HA 0.415 4.943 4.527 0.002 0.000 0.314 123 F C -0.430 175.478 175.800 0.179 0.000 1.096 123 F CA -1.414 56.598 58.000 0.021 0.000 0.953 123 F CB 1.483 40.462 39.000 -0.036 0.000 1.345 123 F HN -0.208 nan 8.300 nan 0.000 0.468 124 F N -1.367 118.756 119.950 0.288 0.000 2.664 124 F HA 0.563 5.092 4.527 0.002 0.000 0.317 124 F C -1.359 174.615 175.800 0.289 0.000 1.108 124 F CA -1.029 57.121 58.000 0.250 0.000 0.957 124 F CB 1.335 40.414 39.000 0.132 0.000 1.365 124 F HN 0.528 nan 8.300 nan 0.000 0.475 125 H N 1.113 120.474 119.070 0.484 0.000 2.476 125 H HA 0.642 5.199 4.556 0.002 0.000 0.328 125 H C -1.744 173.838 175.328 0.424 0.000 1.073 125 H CA -0.629 55.603 56.048 0.308 0.000 1.229 125 H CB 1.808 31.692 29.762 0.204 0.000 1.432 125 H HN 0.606 nan 8.280 nan 0.000 0.477 126 V N 7.573 127.548 119.914 0.102 0.000 2.328 126 V HA 0.073 4.194 4.120 0.002 0.000 0.278 126 V C 0.316 176.390 176.094 -0.033 0.000 1.021 126 V CA -1.067 61.346 62.300 0.188 0.000 0.838 126 V CB 0.925 32.851 31.823 0.171 0.000 0.999 126 V HN 0.807 nan 8.190 nan 0.000 0.447 127 N N 3.723 122.509 118.700 0.143 0.000 2.513 127 N HA 0.026 4.767 4.740 0.002 0.000 0.268 127 N C 0.037 175.617 175.510 0.118 0.000 1.180 127 N CA -0.122 53.033 53.050 0.175 0.000 0.948 127 N CB 0.901 39.504 38.487 0.192 0.000 1.083 127 N HN 0.684 nan 8.380 nan 0.000 0.455 128 D N 0.421 120.904 120.400 0.137 0.000 2.927 128 D HA -0.189 4.452 4.640 0.002 0.000 0.236 128 D C 0.963 177.314 176.300 0.085 0.000 1.163 128 D CA 0.743 54.833 54.000 0.149 0.000 0.801 128 D CB -0.889 40.014 40.800 0.171 0.000 0.975 128 D HN 0.730 nan 8.370 nan 0.000 0.413 129 A N 1.789 124.635 122.820 0.043 0.000 1.908 129 A HA -0.241 4.081 4.320 0.002 0.000 0.218 129 A C 1.921 179.475 177.584 -0.050 0.000 1.181 129 A CA 1.980 53.971 52.037 -0.076 0.000 0.627 129 A CB -0.128 18.822 19.000 -0.082 0.000 0.818 129 A HN 0.465 nan 8.150 nan 0.000 0.445 130 D N -0.790 119.691 120.400 0.135 0.000 2.178 130 D HA -0.109 4.532 4.640 0.002 0.000 0.201 130 D C 1.788 178.139 176.300 0.086 0.000 0.980 130 D CA 1.116 55.255 54.000 0.231 0.000 0.842 130 D CB -0.168 40.737 40.800 0.176 0.000 0.948 130 D HN 0.330 nan 8.370 nan 0.000 0.472 131 M N -0.420 119.151 119.600 -0.048 0.000 2.509 131 M HA 0.059 4.541 4.480 0.002 0.000 0.250 131 M C 0.544 176.755 176.300 -0.148 0.000 1.132 131 M CA 0.542 55.682 55.300 -0.266 0.000 1.080 131 M CB 0.133 32.386 32.600 -0.578 0.000 1.408 131 M HN -0.105 nan 8.290 nan 0.000 0.484 132 N N 0.168 118.849 118.700 -0.031 0.000 2.197 132 N HA 0.359 5.100 4.740 0.002 0.000 0.228 132 N C -0.490 174.974 175.510 -0.076 0.000 1.212 132 N CA 0.145 53.216 53.050 0.036 0.000 0.883 132 N CB 1.744 40.304 38.487 0.123 0.000 1.107 132 N HN 0.240 nan 8.380 nan 0.000 0.519 133 L N 0.154 121.221 121.223 -0.260 0.000 2.354 133 L HA 0.845 5.186 4.340 0.002 0.000 0.264 133 L C -0.582 176.143 176.870 -0.242 0.000 1.008 133 L CA -1.044 53.510 54.840 -0.477 0.000 0.819 133 L CB 2.202 43.512 42.059 -1.248 0.000 1.339 133 L HN -0.147 nan 8.230 nan 0.000 0.420 134 A N 0.155 122.921 122.820 -0.089 0.000 2.393 134 A HA 0.580 4.901 4.320 0.002 0.000 0.306 134 A C -0.957 176.729 177.584 0.170 0.000 1.050 134 A CA -0.627 51.491 52.037 0.135 0.000 0.724 134 A CB 0.826 19.889 19.000 0.104 0.000 1.248 134 A HN 0.701 nan 8.150 nan 0.000 0.424 135 H N 1.092 120.382 119.070 0.367 0.000 2.928 135 H HA 0.179 4.736 4.556 0.002 0.000 0.338 135 H C -0.640 174.762 175.328 0.122 0.000 1.047 135 H CA 0.567 56.756 56.048 0.234 0.000 1.435 135 H CB 1.193 31.010 29.762 0.092 0.000 1.428 135 H HN 0.503 nan 8.280 nan 0.000 0.590 136 L N 6.504 127.860 121.223 0.221 0.000 2.272 136 L HA 0.363 4.704 4.340 0.002 0.000 0.289 136 L C -2.361 174.580 176.870 0.119 0.000 1.032 136 L CA -1.649 53.277 54.840 0.143 0.000 0.810 136 L CB 1.164 43.296 42.059 0.123 0.000 1.205 136 L HN 0.368 nan 8.230 nan 0.000 0.422 137 P HA 0.196 nan 4.420 nan 0.000 0.269 137 P C -0.247 177.119 177.300 0.110 0.000 1.215 137 P CA -0.244 62.904 63.100 0.080 0.000 0.780 137 P CB 0.635 32.383 31.700 0.080 0.000 0.898 138 K N 1.021 121.479 120.400 0.097 0.000 2.147 138 K HA -0.155 4.166 4.320 0.002 0.000 0.205 138 K C 1.556 178.209 176.600 0.090 0.000 1.049 138 K CA 1.434 57.771 56.287 0.083 0.000 0.936 138 K CB -0.301 32.238 32.500 0.065 0.000 0.722 138 K HN 0.395 nan 8.250 nan 0.000 0.446 139 E N 0.691 120.966 120.200 0.126 0.000 2.160 139 E HA -0.065 4.286 4.350 0.002 0.000 0.195 139 E C 0.059 176.698 176.600 0.066 0.000 0.991 139 E CA 0.709 57.164 56.400 0.092 0.000 0.810 139 E CB -0.130 29.637 29.700 0.112 0.000 0.742 139 E HN 0.299 nan 8.360 nan 0.000 0.466 140 I N 2.336 122.969 120.570 0.105 0.000 2.352 140 I HA 0.159 4.330 4.170 0.002 0.000 0.290 140 I C -2.130 174.026 176.117 0.066 0.000 1.036 140 I CA -2.315 59.036 61.300 0.084 0.000 1.336 140 I CB 0.773 38.842 38.000 0.114 0.000 1.407 140 I HN -0.183 nan 8.210 nan 0.000 0.497 141 P HA 0.106 nan 4.420 nan 0.000 0.268 141 P C 0.845 178.175 177.300 0.050 0.000 1.205 141 P CA -0.229 62.897 63.100 0.042 0.000 0.771 141 P CB 0.722 32.441 31.700 0.031 0.000 0.858 142 L N 1.940 123.193 121.223 0.050 0.000 2.043 142 L HA -0.241 4.101 4.340 0.002 0.000 0.212 142 L C 2.303 179.205 176.870 0.053 0.000 1.075 142 L CA 1.660 56.533 54.840 0.056 0.000 0.752 142 L CB -0.779 41.313 42.059 0.056 0.000 0.891 142 L HN 0.525 nan 8.230 nan 0.000 0.432 143 E N 0.624 120.851 120.200 0.045 0.000 2.150 143 E HA -0.195 4.157 4.350 0.002 0.000 0.193 143 E C 2.136 178.764 176.600 0.046 0.000 0.985 143 E CA 1.347 57.773 56.400 0.043 0.000 0.814 143 E CB -0.250 29.470 29.700 0.032 0.000 0.752 143 E HN 0.496 nan 8.360 nan 0.000 0.466 144 A N 2.082 124.930 122.820 0.048 0.000 1.872 144 A HA 0.173 4.494 4.320 0.002 0.000 0.214 144 A C 2.536 180.152 177.584 0.052 0.000 1.187 144 A CA 1.680 53.751 52.037 0.055 0.000 0.614 144 A CB -0.652 18.384 19.000 0.061 0.000 0.826 144 A HN 0.343 nan 8.150 nan 0.000 0.442 145 A N -0.703 122.151 122.820 0.056 0.000 1.972 145 A HA -0.042 4.280 4.320 0.002 0.000 0.219 145 A C 2.196 179.808 177.584 0.045 0.000 1.169 145 A CA 1.722 53.794 52.037 0.058 0.000 0.635 145 A CB -0.928 18.114 19.000 0.069 0.000 0.810 145 A HN 0.821 nan 8.150 nan 0.000 0.446 146 V N -0.187 119.753 119.914 0.043 0.000 3.380 146 V HA -0.083 4.038 4.120 0.002 0.000 0.268 146 V C 1.784 177.888 176.094 0.016 0.000 1.168 146 V CA 1.311 63.631 62.300 0.034 0.000 1.156 146 V CB -0.562 31.286 31.823 0.042 0.000 0.785 146 V HN 0.517 nan 8.190 nan 0.000 0.487 147 M N -0.865 118.743 119.600 0.014 0.000 2.619 147 M HA 0.117 4.598 4.480 0.002 0.000 0.251 147 M C 1.770 178.045 176.300 -0.042 0.000 1.106 147 M CA 1.286 56.581 55.300 -0.009 0.000 1.086 147 M CB -0.517 32.082 32.600 -0.001 0.000 1.465 147 M HN 0.354 nan 8.290 nan 0.000 0.506 148 I N 0.378 120.934 120.570 -0.024 0.000 2.400 148 I HA -0.110 4.061 4.170 0.002 0.000 0.248 148 I C -0.555 175.546 176.117 -0.026 0.000 1.109 148 I CA 0.857 62.132 61.300 -0.041 0.000 1.425 148 I CB -1.599 36.401 38.000 0.000 0.000 1.094 148 I HN 0.114 nan 8.210 nan 0.000 0.425 149 P HA -0.184 nan 4.420 nan 0.000 0.218 149 P C 0.753 178.074 177.300 0.034 0.000 1.146 149 P CA 1.699 64.820 63.100 0.036 0.000 0.813 149 P CB 0.157 31.884 31.700 0.045 0.000 0.778 150 D N -3.695 116.711 120.400 0.009 0.000 2.971 150 D HA 0.040 4.682 4.640 0.002 0.000 0.221 150 D C 1.723 177.998 176.300 -0.042 0.000 1.406 150 D CA 0.337 54.339 54.000 0.003 0.000 1.328 150 D CB -0.642 40.210 40.800 0.088 0.000 1.369 150 D HN -0.299 nan 8.370 nan 0.000 0.364 151 M N 0.753 120.324 119.600 -0.049 0.000 2.082 151 M HA -0.115 4.366 4.480 0.002 0.000 0.258 151 M C 2.481 178.690 176.300 -0.151 0.000 1.071 151 M CA 1.516 56.771 55.300 -0.075 0.000 1.103 151 M CB -1.235 31.326 32.600 -0.065 0.000 1.307 151 M HN 0.245 nan 8.290 nan 0.000 0.409 152 M N -0.853 118.606 119.600 -0.235 0.000 2.156 152 M HA -0.171 4.310 4.480 0.002 0.000 0.264 152 M C 2.302 178.318 176.300 -0.474 0.000 1.067 152 M CA 1.959 56.950 55.300 -0.517 0.000 1.131 152 M CB -0.223 32.059 32.600 -0.529 0.000 1.368 152 M HN 0.371 nan 8.290 nan 0.000 0.416 153 T N -0.462 113.968 114.554 -0.206 0.000 2.746 153 T HA -0.130 4.222 4.350 0.002 0.000 0.267 153 T C 1.524 176.238 174.700 0.023 0.000 1.039 153 T CA 2.190 64.254 62.100 -0.061 0.000 1.142 153 T CB -0.327 68.529 68.868 -0.019 0.000 0.866 153 T HN 0.518 nan 8.240 nan 0.000 0.444 154 T N 0.542 115.092 114.554 -0.007 0.000 2.674 154 T HA 0.034 4.385 4.350 0.002 0.000 0.265 154 T C 2.045 176.813 174.700 0.113 0.000 1.039 154 T CA 1.414 63.543 62.100 0.049 0.000 1.150 154 T CB -1.102 67.763 68.868 -0.004 0.000 0.864 154 T HN 0.533 nan 8.240 nan 0.000 0.427 155 G N 0.885 109.723 108.800 0.063 0.000 2.440 155 G HA2 -0.171 3.790 3.960 0.002 0.000 0.218 155 G HA3 -0.171 3.790 3.960 0.002 0.000 0.218 155 G C 1.251 176.344 174.900 0.322 0.000 1.154 155 G CA 0.504 45.686 45.100 0.136 0.000 0.767 155 G HN 0.377 nan 8.290 nan 0.000 0.552 156 F N 0.381 120.360 119.950 0.049 0.000 2.234 156 F HA 0.080 4.608 4.527 0.002 0.000 0.299 156 F C 2.311 178.181 175.800 0.116 0.000 1.087 156 F CA 0.574 58.613 58.000 0.065 0.000 1.340 156 F CB -1.155 37.884 39.000 0.065 0.000 1.031 156 F HN 0.240 nan 8.300 nan 0.000 0.500 157 H N -0.061 119.138 119.070 0.214 0.000 2.457 157 H HA -0.050 4.508 4.556 0.002 0.000 0.297 157 H C 2.393 177.783 175.328 0.103 0.000 1.092 157 H CA 1.320 57.447 56.048 0.131 0.000 1.309 157 H CB -0.570 29.247 29.762 0.093 0.000 1.382 157 H HN 0.217 nan 8.280 nan 0.000 0.535 158 G N -0.473 108.395 108.800 0.112 0.000 2.402 158 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 158 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 158 G C 1.916 176.817 174.900 0.001 0.000 1.162 158 G CA 0.804 45.921 45.100 0.028 0.000 0.777 158 G HN 0.561 nan 8.290 nan 0.000 0.539 159 A N 0.746 123.587 122.820 0.035 0.000 1.930 159 A HA 0.053 4.374 4.320 0.002 0.000 0.217 159 A C 2.144 179.715 177.584 -0.023 0.000 1.175 159 A CA 1.831 53.863 52.037 -0.007 0.000 0.627 159 A CB -0.290 18.682 19.000 -0.046 0.000 0.815 159 A HN 0.452 nan 8.150 nan 0.000 0.443 160 E N -0.103 120.091 120.200 -0.011 0.000 2.047 160 E HA -0.113 4.238 4.350 0.002 0.000 0.191 160 E C 1.901 178.460 176.600 -0.068 0.000 0.987 160 E CA 1.125 57.517 56.400 -0.012 0.000 0.799 160 E CB -0.283 29.460 29.700 0.073 0.000 0.752 160 E HN 0.599 nan 8.360 nan 0.000 0.449 161 L N 0.621 121.739 121.223 -0.174 0.000 2.131 161 L HA -0.156 4.185 4.340 0.002 0.000 0.210 161 L C 2.482 179.317 176.870 -0.057 0.000 1.092 161 L CA 0.835 55.583 54.840 -0.154 0.000 0.759 161 L CB -0.388 41.529 42.059 -0.237 0.000 0.903 161 L HN 0.150 nan 8.230 nan 0.000 0.435 162 A N -1.084 121.710 122.820 -0.043 0.000 2.121 162 A HA -0.217 4.104 4.320 0.002 0.000 0.218 162 A C 0.960 178.541 177.584 -0.005 0.000 1.154 162 A CA 0.999 53.028 52.037 -0.012 0.000 0.679 162 A CB -0.363 18.633 19.000 -0.007 0.000 0.795 162 A HN 0.526 nan 8.150 nan 0.000 0.458 163 D N -1.056 119.338 120.400 -0.010 0.000 2.737 163 D HA -0.153 4.488 4.640 0.002 0.000 0.238 163 D C -0.397 175.901 176.300 -0.003 0.000 1.157 163 D CA 0.483 54.482 54.000 -0.002 0.000 0.694 163 D CB -1.798 39.006 40.800 0.007 0.000 1.021 163 D HN 0.523 nan 8.370 nan 0.000 0.420 164 I N 1.283 121.847 120.570 -0.010 0.000 2.618 164 I HA -0.066 4.105 4.170 0.002 0.000 0.284 164 I C 1.287 177.397 176.117 -0.011 0.000 1.146 164 I CA 0.128 61.421 61.300 -0.011 0.000 1.425 164 I CB 0.505 38.493 38.000 -0.020 0.000 1.383 164 I HN 0.039 nan 8.210 nan 0.000 0.562 165 Q N 6.231 126.026 119.800 -0.008 0.000 2.227 165 Q HA 0.443 4.784 4.340 0.002 0.000 0.245 165 Q C -0.304 175.689 176.000 -0.011 0.000 0.926 165 Q CA -0.690 55.108 55.803 -0.008 0.000 0.895 165 Q CB 1.564 30.299 28.738 -0.006 0.000 1.230 165 Q HN 0.542 nan 8.270 nan 0.000 0.450 166 M N 1.071 120.664 119.600 -0.011 0.000 2.327 166 M HA 0.072 4.553 4.480 0.002 0.000 0.353 166 M C 0.961 177.255 176.300 -0.010 0.000 1.539 166 M CA 1.202 56.494 55.300 -0.012 0.000 1.039 166 M CB -0.305 32.288 32.600 -0.012 0.000 1.967 166 M HN 0.989 nan 8.290 nan 0.000 0.459 167 G N 1.864 110.658 108.800 -0.011 0.000 2.195 167 G HA2 -0.245 3.716 3.960 0.002 0.000 0.246 167 G HA3 -0.245 3.716 3.960 0.002 0.000 0.246 167 G C 0.214 175.111 174.900 -0.006 0.000 0.984 167 G CA 0.315 45.410 45.100 -0.008 0.000 0.633 167 G HN 0.833 nan 8.290 nan 0.000 0.525 168 S N 0.225 115.921 115.700 -0.006 0.000 2.600 168 S HA 0.661 5.132 4.470 0.002 0.000 0.265 168 S C 0.543 175.142 174.600 -0.002 0.000 1.325 168 S CA 0.609 58.807 58.200 -0.003 0.000 1.002 168 S CB 1.635 64.834 63.200 -0.002 0.000 0.921 168 S HN 1.811 nan 8.310 nan 0.000 0.554 169 S N 0.298 115.999 115.700 0.002 0.000 2.541 169 S HA 0.709 5.180 4.470 0.002 0.000 0.283 169 S C -0.607 173.997 174.600 0.006 0.000 1.196 169 S CA -0.778 57.424 58.200 0.003 0.000 1.062 169 S CB 0.918 64.121 63.200 0.005 0.000 1.009 169 S HN 0.774 nan 8.310 nan 0.000 0.502 170 V N 2.504 122.422 119.914 0.007 0.000 2.686 170 V HA 0.460 4.582 4.120 0.002 0.000 0.306 170 V C -0.593 175.509 176.094 0.013 0.000 1.065 170 V CA -0.777 61.530 62.300 0.011 0.000 0.894 170 V CB 1.990 33.818 31.823 0.008 0.000 1.004 170 V HN 0.869 nan 8.190 nan 0.000 0.424 171 V N 4.985 124.909 119.914 0.016 0.000 2.472 171 V HA 0.512 4.634 4.120 0.002 0.000 0.290 171 V C -0.275 175.834 176.094 0.024 0.000 1.037 171 V CA -0.486 61.823 62.300 0.015 0.000 0.908 171 V CB 1.997 33.827 31.823 0.011 0.000 0.985 171 V HN 0.620 nan 8.190 nan 0.000 0.454 172 V N 6.463 126.393 119.914 0.028 0.000 2.378 172 V HA 0.468 4.590 4.120 0.002 0.000 0.288 172 V C -0.121 175.998 176.094 0.042 0.000 1.016 172 V CA -0.404 61.920 62.300 0.040 0.000 0.840 172 V CB 1.536 33.388 31.823 0.048 0.000 0.994 172 V HN 0.647 nan 8.190 nan 0.000 0.431 173 I N 4.532 125.135 120.570 0.054 0.000 2.315 173 I HA 0.688 4.859 4.170 0.002 0.000 0.291 173 I C 0.815 176.987 176.117 0.091 0.000 1.006 173 I CA -0.046 61.298 61.300 0.073 0.000 1.265 173 I CB 1.144 39.203 38.000 0.097 0.000 1.387 173 I HN 0.867 nan 8.210 nan 0.000 0.475 174 G N 6.696 115.558 108.800 0.102 0.000 3.421 174 G HA2 -0.120 3.842 3.960 0.002 0.000 0.686 174 G HA3 -0.120 3.842 3.960 0.002 0.000 0.686 174 G C -0.453 174.497 174.900 0.084 0.000 1.056 174 G CA -0.557 44.603 45.100 0.099 0.000 0.891 174 G HN 0.915 nan 8.290 nan 0.000 0.514 175 I N 0.948 121.570 120.570 0.086 0.000 3.531 175 I HA 0.575 4.746 4.170 0.002 0.000 0.341 175 I C 0.941 177.111 176.117 0.088 0.000 1.550 175 I CA -0.202 61.151 61.300 0.089 0.000 1.087 175 I CB 0.217 38.272 38.000 0.091 0.000 1.408 175 I HN 0.666 nan 8.210 nan 0.000 0.484 176 G N 0.843 109.688 108.800 0.075 0.000 2.508 176 G HA2 0.451 4.412 3.960 0.002 0.000 0.278 176 G HA3 0.451 4.412 3.960 0.002 0.000 0.278 176 G C 1.030 175.969 174.900 0.066 0.000 1.389 176 G CA 0.074 45.214 45.100 0.067 0.000 1.050 176 G HN 0.359 nan 8.290 nan 0.000 0.522 177 A N -1.381 121.470 122.820 0.053 0.000 1.903 177 A HA -0.096 4.225 4.320 0.002 0.000 0.219 177 A C 2.551 180.145 177.584 0.017 0.000 1.191 177 A CA 2.445 54.507 52.037 0.041 0.000 0.638 177 A CB -0.898 18.117 19.000 0.025 0.000 0.823 177 A HN 0.536 nan 8.150 nan 0.000 0.451 178 V N -0.381 119.544 119.914 0.019 0.000 2.358 178 V HA -0.133 3.988 4.120 0.002 0.000 0.246 178 V C 2.793 178.906 176.094 0.032 0.000 1.047 178 V CA 1.915 64.224 62.300 0.014 0.000 1.035 178 V CB -1.338 30.496 31.823 0.017 0.000 0.658 178 V HN 0.644 nan 8.190 nan 0.000 0.452 179 G N -0.399 108.429 108.800 0.047 0.000 2.408 179 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 179 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 179 G C 1.585 176.522 174.900 0.062 0.000 1.150 179 G CA 0.727 45.863 45.100 0.060 0.000 0.776 179 G HN 0.454 nan 8.290 nan 0.000 0.542 180 L N -0.046 121.213 121.223 0.060 0.000 2.017 180 L HA -0.061 4.281 4.340 0.002 0.000 0.208 180 L C 3.027 179.827 176.870 -0.116 0.000 1.073 180 L CA 0.773 55.648 54.840 0.058 0.000 0.745 180 L CB -0.318 41.827 42.059 0.143 0.000 0.894 180 L HN 0.140 nan 8.230 nan 0.000 0.432 181 M N -0.416 119.115 119.600 -0.114 0.000 2.296 181 M HA -0.072 4.409 4.480 0.002 0.000 0.265 181 M C 2.341 178.742 176.300 0.169 0.000 1.064 181 M CA 1.530 56.797 55.300 -0.055 0.000 1.109 181 M CB -1.649 30.874 32.600 -0.128 0.000 1.396 181 M HN 0.301 nan 8.290 nan 0.000 0.430 182 G N 0.537 109.401 108.800 0.106 0.000 2.421 182 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 182 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 182 G C 1.676 176.621 174.900 0.076 0.000 1.171 182 G CA 0.564 45.731 45.100 0.112 0.000 0.775 182 G HN 0.428 nan 8.290 nan 0.000 0.543 183 I N 1.415 122.025 120.570 0.066 0.000 2.142 183 I HA -0.204 3.967 4.170 0.002 0.000 0.240 183 I C 3.335 179.483 176.117 0.052 0.000 1.078 183 I CA 1.087 62.427 61.300 0.067 0.000 1.343 183 I CB -0.287 37.781 38.000 0.113 0.000 1.046 183 I HN 0.249 nan 8.210 nan 0.000 0.405 184 A N 0.919 123.764 122.820 0.043 0.000 1.908 184 A HA -0.176 4.145 4.320 0.002 0.000 0.218 184 A C 2.434 179.961 177.584 -0.095 0.000 1.181 184 A CA 2.079 54.141 52.037 0.042 0.000 0.627 184 A CB -1.532 17.470 19.000 0.004 0.000 0.818 184 A HN 0.490 nan 8.150 nan 0.000 0.445 185 G N -0.757 107.950 108.800 -0.154 0.000 2.422 185 G HA2 0.018 3.979 3.960 0.002 0.000 0.218 185 G HA3 0.018 3.979 3.960 0.002 0.000 0.218 185 G C 1.695 176.432 174.900 -0.271 0.000 1.146 185 G CA 1.418 46.185 45.100 -0.555 0.000 0.769 185 G HN 0.817 nan 8.290 nan 0.000 0.547 186 A N 0.613 123.367 122.820 -0.110 0.000 1.930 186 A HA 0.053 4.374 4.320 0.002 0.000 0.217 186 A C 2.196 179.737 177.584 -0.071 0.000 1.175 186 A CA 1.996 53.992 52.037 -0.068 0.000 0.627 186 A CB -0.376 18.612 19.000 -0.020 0.000 0.815 186 A HN 0.391 nan 8.150 nan 0.000 0.443 187 K N -0.057 120.305 120.400 -0.064 0.000 2.057 187 K HA -0.050 4.271 4.320 0.002 0.000 0.207 187 K C 1.668 178.221 176.600 -0.078 0.000 1.049 187 K CA 1.348 57.604 56.287 -0.052 0.000 0.931 187 K CB -0.302 32.182 32.500 -0.027 0.000 0.714 187 K HN 0.476 nan 8.250 nan 0.000 0.440 188 L N 0.692 121.834 121.223 -0.136 0.000 2.456 188 L HA -0.055 4.286 4.340 0.002 0.000 0.224 188 L C 1.896 178.689 176.870 -0.129 0.000 1.148 188 L CA 0.416 55.166 54.840 -0.150 0.000 0.825 188 L CB -0.171 41.732 42.059 -0.261 0.000 0.937 188 L HN 0.100 nan 8.230 nan 0.000 0.450 189 R N 0.259 120.686 120.500 -0.120 0.000 2.317 189 R HA 0.179 4.520 4.340 0.002 0.000 0.208 189 R C 1.135 177.404 176.300 -0.051 0.000 0.914 189 R CA 0.658 56.710 56.100 -0.080 0.000 1.060 189 R CB 0.039 30.294 30.300 -0.075 0.000 1.015 189 R HN 0.358 nan 8.270 nan 0.000 0.498 190 G N 0.522 109.293 108.800 -0.048 0.000 2.140 190 G HA2 -0.254 3.708 3.960 0.002 0.000 0.211 190 G HA3 -0.254 3.708 3.960 0.002 0.000 0.211 190 G C 0.202 175.086 174.900 -0.026 0.000 1.013 190 G CA 0.059 45.140 45.100 -0.032 0.000 0.705 190 G HN 0.516 nan 8.290 nan 0.000 0.508 191 A N -0.053 122.751 122.820 -0.027 0.000 2.462 191 A HA 0.724 5.045 4.320 0.002 0.000 0.243 191 A C 1.568 179.144 177.584 -0.014 0.000 1.076 191 A CA 1.288 53.314 52.037 -0.018 0.000 0.773 191 A CB 0.434 19.425 19.000 -0.016 0.000 1.010 191 A HN 1.545 nan 8.150 nan 0.000 0.493 192 G N 1.078 109.873 108.800 -0.009 0.000 2.586 192 G HA2 0.091 4.053 3.960 0.002 0.000 0.199 192 G HA3 0.091 4.053 3.960 0.002 0.000 0.199 192 G C 0.745 175.643 174.900 -0.004 0.000 1.614 192 G CA -0.020 45.076 45.100 -0.007 0.000 0.921 192 G HN 0.865 nan 8.290 nan 0.000 0.428 193 R N 0.191 120.690 120.500 -0.001 0.000 2.489 193 R HA 0.336 4.677 4.340 0.002 0.000 0.287 193 R C -0.813 175.489 176.300 0.004 0.000 1.053 193 R CA 0.088 56.189 56.100 0.002 0.000 1.036 193 R CB -0.014 30.287 30.300 0.002 0.000 0.966 193 R HN 0.250 nan 8.270 nan 0.000 0.432 194 I N 6.792 127.367 120.570 0.008 0.000 2.439 194 I HA 0.254 4.425 4.170 0.002 0.000 0.283 194 I C -0.397 175.730 176.117 0.017 0.000 1.023 194 I CA -0.585 60.723 61.300 0.014 0.000 1.100 194 I CB 1.743 39.755 38.000 0.020 0.000 1.238 194 I HN 0.508 nan 8.210 nan 0.000 0.445 195 I N 5.603 126.181 120.570 0.013 0.000 2.304 195 I HA 0.377 4.548 4.170 0.002 0.000 0.291 195 I C 0.847 176.971 176.117 0.012 0.000 1.018 195 I CA -0.185 61.120 61.300 0.008 0.000 1.260 195 I CB 1.233 39.231 38.000 -0.002 0.000 1.390 195 I HN 0.583 nan 8.210 nan 0.000 0.475 196 G N 5.668 114.478 108.800 0.018 0.000 2.348 196 G HA2 0.572 4.533 3.960 0.002 0.000 0.312 196 G HA3 0.572 4.533 3.960 0.002 0.000 0.312 196 G C -0.746 174.154 174.900 -0.000 0.000 1.126 196 G CA -0.331 44.784 45.100 0.025 0.000 0.865 196 G HN 0.355 nan 8.290 nan 0.000 0.474 197 V N 1.612 121.521 119.914 -0.008 0.000 2.409 197 V HA 0.925 5.047 4.120 0.002 0.000 0.291 197 V C 0.647 176.747 176.094 0.009 0.000 1.020 197 V CA 0.441 62.706 62.300 -0.058 0.000 0.848 197 V CB 0.639 32.377 31.823 -0.142 0.000 0.990 197 V HN 1.391 nan 8.190 nan 0.000 0.430 198 G N 3.181 111.993 108.800 0.020 0.000 2.320 198 G HA2 0.454 4.415 3.960 0.002 0.000 0.297 198 G HA3 0.454 4.415 3.960 0.002 0.000 0.297 198 G C -0.150 174.789 174.900 0.065 0.000 1.344 198 G CA 0.229 45.378 45.100 0.081 0.000 0.851 198 G HN 1.027 nan 8.290 nan 0.000 0.567 199 S N -1.617 114.127 115.700 0.074 0.000 2.617 199 S HA 0.226 4.697 4.470 0.002 0.000 0.278 199 S C 0.528 175.158 174.600 0.050 0.000 1.082 199 S CA -0.171 58.064 58.200 0.059 0.000 1.228 199 S CB 0.331 63.572 63.200 0.068 0.000 1.130 199 S HN 0.664 nan 8.310 nan 0.000 0.621 200 R N 2.705 123.236 120.500 0.052 0.000 2.404 200 R HA 0.261 4.603 4.340 0.002 0.000 0.315 200 R C -2.018 174.307 176.300 0.042 0.000 1.032 200 R CA -1.370 54.757 56.100 0.044 0.000 0.992 200 R CB -0.051 30.276 30.300 0.045 0.000 0.959 200 R HN 0.181 nan 8.270 nan 0.000 0.428 201 P HA -0.240 nan 4.420 nan 0.000 0.216 201 P C 1.126 178.443 177.300 0.027 0.000 1.154 201 P CA 1.009 64.126 63.100 0.027 0.000 0.865 201 P CB 0.108 31.819 31.700 0.019 0.000 0.789 202 I N -0.919 119.668 120.570 0.028 0.000 2.208 202 I HA -0.255 3.917 4.170 0.002 0.000 0.245 202 I C 1.956 178.098 176.117 0.041 0.000 1.097 202 I CA 1.524 62.840 61.300 0.025 0.000 1.363 202 I CB -0.887 37.132 38.000 0.031 0.000 1.051 202 I HN -0.009 nan 8.210 nan 0.000 0.413 203 C N -1.047 118.287 119.300 0.057 0.000 2.457 203 C HA -0.066 4.395 4.460 0.002 0.000 0.278 203 C C 2.812 177.853 174.990 0.085 0.000 1.309 203 C CA 0.770 59.836 59.018 0.080 0.000 1.735 203 C CB -0.864 26.923 27.740 0.079 0.000 1.992 203 C HN 0.403 nan 8.230 nan 0.000 0.493 204 V N 0.970 120.923 119.914 0.065 0.000 2.358 204 V HA -0.236 3.885 4.120 0.002 0.000 0.246 204 V C 2.479 178.611 176.094 0.063 0.000 1.047 204 V CA 2.281 64.618 62.300 0.062 0.000 1.035 204 V CB -0.796 31.054 31.823 0.045 0.000 0.658 204 V HN 0.630 nan 8.190 nan 0.000 0.452 205 E N 0.480 120.708 120.200 0.047 0.000 2.070 205 E HA -0.278 4.074 4.350 0.002 0.000 0.197 205 E C 2.199 178.832 176.600 0.055 0.000 1.004 205 E CA 1.701 58.123 56.400 0.036 0.000 0.805 205 E CB -0.246 29.456 29.700 0.004 0.000 0.744 205 E HN 0.561 nan 8.360 nan 0.000 0.451 206 A N 1.131 123.989 122.820 0.062 0.000 1.898 206 A HA -0.046 4.275 4.320 0.002 0.000 0.216 206 A C 2.431 180.143 177.584 0.213 0.000 1.181 206 A CA 1.740 53.834 52.037 0.094 0.000 0.620 206 A CB -0.827 18.259 19.000 0.144 0.000 0.819 206 A HN 0.438 nan 8.150 nan 0.000 0.442 207 A N 0.045 122.989 122.820 0.207 0.000 1.892 207 A HA -0.237 4.085 4.320 0.002 0.000 0.218 207 A C 2.112 179.800 177.584 0.172 0.000 1.188 207 A CA 2.097 54.263 52.037 0.215 0.000 0.631 207 A CB -0.497 18.587 19.000 0.140 0.000 0.822 207 A HN 0.561 nan 8.150 nan 0.000 0.447 208 K N -1.646 118.827 120.400 0.121 0.000 2.057 208 K HA -0.110 4.212 4.320 0.002 0.000 0.207 208 K C 1.758 178.406 176.600 0.081 0.000 1.049 208 K CA 1.502 57.840 56.287 0.087 0.000 0.931 208 K CB -0.378 32.162 32.500 0.067 0.000 0.714 208 K HN 0.490 nan 8.250 nan 0.000 0.440 209 F N 0.489 120.392 119.950 -0.078 0.000 2.154 209 F HA -0.254 4.274 4.527 0.002 0.000 0.301 209 F C 1.475 177.178 175.800 -0.162 0.000 1.087 209 F CA 1.537 59.426 58.000 -0.185 0.000 1.274 209 F CB -0.124 38.657 39.000 -0.365 0.000 1.009 209 F HN 0.028 nan 8.300 nan 0.000 0.485 210 Y N -0.117 120.183 120.300 -0.000 0.000 2.490 210 Y HA 0.312 4.864 4.550 0.002 0.000 0.281 210 Y C 1.874 177.728 175.900 -0.076 0.000 1.174 210 Y CA 0.292 58.345 58.100 -0.078 0.000 1.295 210 Y CB 0.192 38.714 38.460 0.102 0.000 1.062 210 Y HN 0.219 nan 8.280 nan 0.000 0.522 211 G N -1.141 107.697 108.800 0.063 0.000 2.273 211 G HA2 -0.049 3.912 3.960 0.002 0.000 0.162 211 G HA3 -0.049 3.912 3.960 0.002 0.000 0.162 211 G C 0.209 175.132 174.900 0.038 0.000 1.006 211 G CA -0.454 44.661 45.100 0.025 0.000 0.704 211 G HN 0.456 nan 8.290 nan 0.000 0.487 212 A N 1.128 123.987 122.820 0.065 0.000 2.548 212 A HA 0.538 4.859 4.320 0.002 0.000 0.247 212 A C 1.607 179.210 177.584 0.031 0.000 1.067 212 A CA 1.746 53.815 52.037 0.052 0.000 0.757 212 A CB 0.163 19.203 19.000 0.068 0.000 0.996 212 A HN 1.408 nan 8.150 nan 0.000 0.504 213 T N -0.735 113.832 114.554 0.021 0.000 3.037 213 T HA 0.269 4.620 4.350 0.002 0.000 0.251 213 T C -0.104 174.604 174.700 0.013 0.000 1.079 213 T CA 0.840 62.948 62.100 0.013 0.000 1.067 213 T CB -0.213 68.659 68.868 0.007 0.000 0.948 213 T HN 0.613 nan 8.240 nan 0.000 0.496 214 D N 0.206 120.615 120.400 0.014 0.000 2.859 214 D HA 0.567 5.209 4.640 0.002 0.000 0.223 214 D C -1.347 174.960 176.300 0.011 0.000 1.218 214 D CA -0.622 53.384 54.000 0.009 0.000 0.850 214 D CB 1.730 42.532 40.800 0.003 0.000 1.656 214 D HN 0.010 nan 8.370 nan 0.000 0.484 215 I N 1.938 122.513 120.570 0.008 0.000 2.509 215 I HA 0.504 4.676 4.170 0.002 0.000 0.293 215 I C -0.791 175.318 176.117 -0.012 0.000 1.020 215 I CA -0.541 60.761 61.300 0.005 0.000 1.088 215 I CB 1.368 39.378 38.000 0.017 0.000 1.267 215 I HN 0.366 nan 8.210 nan 0.000 0.430 216 L N 5.024 126.227 121.223 -0.034 0.000 2.401 216 L HA 0.513 4.855 4.340 0.002 0.000 0.266 216 L C -0.634 176.178 176.870 -0.096 0.000 0.991 216 L CA -0.562 54.239 54.840 -0.064 0.000 0.818 216 L CB 2.679 44.682 42.059 -0.094 0.000 1.321 216 L HN 0.533 nan 8.230 nan 0.000 0.413 217 N N -0.618 118.030 118.700 -0.086 0.000 2.380 217 N HA 0.348 5.089 4.740 0.002 0.000 0.290 217 N C 0.012 175.459 175.510 -0.105 0.000 1.236 217 N CA -0.504 52.494 53.050 -0.087 0.000 0.780 217 N CB 1.276 39.780 38.487 0.028 0.000 1.438 217 N HN 0.374 nan 8.380 nan 0.000 0.491 218 Y N 0.400 120.699 120.300 -0.002 0.000 2.497 218 Y HA 0.014 4.565 4.550 0.002 0.000 0.292 218 Y C 2.005 177.894 175.900 -0.019 0.000 1.137 218 Y CA 0.676 58.763 58.100 -0.021 0.000 1.285 218 Y CB 0.027 38.460 38.460 -0.045 0.000 0.991 218 Y HN 0.559 nan 8.280 nan 0.000 0.556 219 K N 0.887 121.371 120.400 0.139 0.000 2.366 219 K HA -0.204 4.117 4.320 0.002 0.000 0.202 219 K C -0.279 176.357 176.600 0.060 0.000 1.045 219 K CA 1.301 57.637 56.287 0.082 0.000 0.934 219 K CB -0.205 32.331 32.500 0.061 0.000 0.746 219 K HN 0.280 nan 8.250 nan 0.000 0.470 220 N N 0.239 118.973 118.700 0.056 0.000 3.131 220 N HA 0.164 4.905 4.740 0.002 0.000 0.312 220 N C 0.219 175.777 175.510 0.081 0.000 1.433 220 N CA 0.499 53.581 53.050 0.054 0.000 1.141 220 N CB 0.890 39.398 38.487 0.035 0.000 1.431 220 N HN 0.337 nan 8.380 nan 0.000 0.523 221 G N 0.553 109.406 108.800 0.089 0.000 2.846 221 G HA2 -0.325 3.637 3.960 0.002 0.000 0.317 221 G HA3 -0.325 3.637 3.960 0.002 0.000 0.317 221 G C -0.487 174.434 174.900 0.035 0.000 1.210 221 G CA 0.187 45.354 45.100 0.111 0.000 0.972 221 G HN 0.561 nan 8.290 nan 0.000 0.567 222 H N -0.034 119.087 119.070 0.084 0.000 2.511 222 H HA 0.617 5.175 4.556 0.002 0.000 0.328 222 H C 1.148 176.506 175.328 0.050 0.000 1.044 222 H CA -0.249 55.857 56.048 0.096 0.000 1.212 222 H CB 1.602 31.404 29.762 0.065 0.000 1.428 222 H HN 0.405 nan 8.280 nan 0.000 0.483 223 I N 3.293 123.927 120.570 0.106 0.000 2.226 223 I HA -0.218 3.953 4.170 0.002 0.000 0.245 223 I C 1.589 177.708 176.117 0.004 0.000 1.100 223 I CA 1.228 62.494 61.300 -0.056 0.000 1.374 223 I CB -0.070 37.765 38.000 -0.276 0.000 1.057 223 I HN 0.519 nan 8.210 nan 0.000 0.413 224 V N 0.904 120.856 119.914 0.064 0.000 2.252 224 V HA -0.358 3.764 4.120 0.002 0.000 0.249 224 V C 2.256 178.373 176.094 0.038 0.000 1.056 224 V CA 2.358 64.689 62.300 0.052 0.000 1.022 224 V CB -0.942 30.924 31.823 0.072 0.000 0.641 224 V HN 0.417 nan 8.190 nan 0.000 0.445 225 D N -0.526 119.904 120.400 0.050 0.000 2.123 225 D HA -0.200 4.441 4.640 0.002 0.000 0.196 225 D C 2.353 178.665 176.300 0.021 0.000 0.992 225 D CA 1.363 55.382 54.000 0.032 0.000 0.833 225 D CB -0.269 40.550 40.800 0.032 0.000 0.954 225 D HN 0.578 nan 8.370 nan 0.000 0.455 226 Q N 0.204 120.016 119.800 0.019 0.000 2.096 226 Q HA -0.110 4.231 4.340 0.002 0.000 0.204 226 Q C 2.451 178.448 176.000 -0.006 0.000 0.982 226 Q CA 0.935 56.739 55.803 0.001 0.000 0.850 226 Q CB -0.043 28.685 28.738 -0.017 0.000 0.901 226 Q HN 0.181 nan 8.270 nan 0.000 0.422 227 V N 0.797 120.706 119.914 -0.009 0.000 2.358 227 V HA -0.255 3.867 4.120 0.002 0.000 0.246 227 V C 2.232 178.327 176.094 0.003 0.000 1.047 227 V CA 1.381 63.678 62.300 -0.006 0.000 1.035 227 V CB -0.411 31.408 31.823 -0.006 0.000 0.658 227 V HN 0.420 nan 8.190 nan 0.000 0.452 228 M N -0.100 119.505 119.600 0.009 0.000 2.213 228 M HA -0.180 4.302 4.480 0.002 0.000 0.263 228 M C 2.132 178.436 176.300 0.007 0.000 1.062 228 M CA 1.727 57.033 55.300 0.010 0.000 1.105 228 M CB -1.215 31.393 32.600 0.014 0.000 1.385 228 M HN 0.377 nan 8.290 nan 0.000 0.417 229 K N 0.615 121.019 120.400 0.006 0.000 2.062 229 K HA -0.036 4.285 4.320 0.002 0.000 0.205 229 K C 2.001 178.603 176.600 0.003 0.000 1.051 229 K CA 0.732 57.022 56.287 0.005 0.000 0.941 229 K CB 0.018 32.522 32.500 0.006 0.000 0.719 229 K HN 0.243 nan 8.250 nan 0.000 0.440 230 L N 0.948 122.172 121.223 0.002 0.000 2.083 230 L HA -0.132 4.209 4.340 0.002 0.000 0.209 230 L C 2.072 178.943 176.870 0.002 0.000 1.083 230 L CA 1.886 56.727 54.840 0.001 0.000 0.752 230 L CB -0.552 41.506 42.059 -0.002 0.000 0.899 230 L HN 0.484 nan 8.230 nan 0.000 0.433 231 T N -4.656 109.900 114.554 0.003 0.000 3.145 231 T HA 0.113 4.465 4.350 0.002 0.000 0.255 231 T C 0.562 175.265 174.700 0.005 0.000 1.039 231 T CA -0.344 61.758 62.100 0.004 0.000 0.928 231 T CB -0.076 68.795 68.868 0.006 0.000 1.029 231 T HN 0.299 nan 8.240 nan 0.000 0.554 232 N N 1.328 120.031 118.700 0.005 0.000 2.758 232 N HA -0.161 4.580 4.740 0.002 0.000 0.248 232 N C 1.094 176.607 175.510 0.005 0.000 1.076 232 N CA 1.098 54.151 53.050 0.004 0.000 0.696 232 N CB -1.841 36.648 38.487 0.003 0.000 0.979 232 N HN 1.026 nan 8.380 nan 0.000 0.550 233 G N -1.071 107.733 108.800 0.007 0.000 2.175 233 G HA2 -0.427 3.534 3.960 0.002 0.000 0.265 233 G HA3 -0.427 3.534 3.960 0.002 0.000 0.265 233 G C 0.979 175.884 174.900 0.010 0.000 0.979 233 G CA 1.191 46.296 45.100 0.008 0.000 0.663 233 G HN 0.570 nan 8.290 nan 0.000 0.533 234 K N -0.197 120.208 120.400 0.009 0.000 2.262 234 K HA 0.438 4.759 4.320 0.002 0.000 0.200 234 K C 1.742 178.350 176.600 0.013 0.000 1.049 234 K CA 0.813 57.106 56.287 0.010 0.000 0.979 234 K CB 0.090 32.594 32.500 0.007 0.000 0.773 234 K HN 1.470 nan 8.250 nan 0.000 0.474 235 G N 0.747 109.555 108.800 0.014 0.000 2.725 235 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 235 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 235 G C -0.523 174.386 174.900 0.015 0.000 1.357 235 G CA -0.455 44.656 45.100 0.018 0.000 0.866 235 G HN 0.323 nan 8.290 nan 0.000 0.548 236 V N -3.364 116.561 119.914 0.019 0.000 2.960 236 V HA 0.799 4.920 4.120 0.002 0.000 0.315 236 V C 0.871 176.977 176.094 0.020 0.000 1.087 236 V CA 0.279 62.589 62.300 0.016 0.000 0.982 236 V CB 1.996 33.828 31.823 0.015 0.000 1.039 236 V HN 0.709 nan 8.190 nan 0.000 0.437 237 D N 0.774 121.184 120.400 0.016 0.000 2.183 237 D HA 0.045 4.687 4.640 0.002 0.000 0.203 237 D C 0.377 176.691 176.300 0.023 0.000 0.969 237 D CA 1.260 55.270 54.000 0.017 0.000 0.842 237 D CB 0.237 41.043 40.800 0.010 0.000 0.957 237 D HN 0.420 nan 8.370 nan 0.000 0.484 238 R N -0.003 120.510 120.500 0.021 0.000 2.584 238 R HA 0.461 4.802 4.340 0.002 0.000 0.276 238 R C -1.137 175.178 176.300 0.025 0.000 1.046 238 R CA -0.641 55.472 56.100 0.023 0.000 0.906 238 R CB 2.271 32.580 30.300 0.015 0.000 1.215 238 R HN -0.226 nan 8.270 nan 0.000 0.449 239 V N 4.224 124.157 119.914 0.031 0.000 2.540 239 V HA 0.555 4.676 4.120 0.002 0.000 0.302 239 V C 0.235 176.348 176.094 0.033 0.000 1.035 239 V CA -0.753 61.566 62.300 0.032 0.000 0.873 239 V CB 2.284 34.129 31.823 0.037 0.000 0.992 239 V HN 0.562 nan 8.190 nan 0.000 0.428 240 I N 5.106 125.697 120.570 0.035 0.000 2.339 240 I HA 0.417 4.588 4.170 0.002 0.000 0.290 240 I C -0.126 176.021 176.117 0.051 0.000 0.994 240 I CA -0.305 61.018 61.300 0.039 0.000 1.191 240 I CB 1.587 39.611 38.000 0.039 0.000 1.343 240 I HN 0.480 nan 8.210 nan 0.000 0.458 241 M N 5.952 125.586 119.600 0.058 0.000 2.151 241 M HA 0.328 4.809 4.480 0.002 0.000 0.349 241 M C 0.696 177.036 176.300 0.067 0.000 1.284 241 M CA -0.008 55.337 55.300 0.074 0.000 1.173 241 M CB 1.274 33.930 32.600 0.094 0.000 1.469 241 M HN 0.785 nan 8.290 nan 0.000 0.439 242 A N 2.686 125.544 122.820 0.063 0.000 2.055 242 A HA 0.631 4.952 4.320 0.002 0.000 0.205 242 A C 0.912 178.520 177.584 0.039 0.000 1.235 242 A CA 0.524 52.591 52.037 0.050 0.000 0.822 242 A CB 0.427 19.460 19.000 0.056 0.000 0.903 242 A HN 0.757 nan 8.150 nan 0.000 0.473 243 G N -2.675 106.159 108.800 0.056 0.000 2.692 243 G HA2 0.640 4.602 3.960 0.002 0.000 0.291 243 G HA3 0.640 4.602 3.960 0.002 0.000 0.291 243 G C -0.175 174.768 174.900 0.071 0.000 1.423 243 G CA -0.128 45.003 45.100 0.052 0.000 0.843 243 G HN 1.625 nan 8.290 nan 0.000 0.486 244 G N -1.475 107.357 108.800 0.052 0.000 2.384 244 G HA2 0.500 4.462 3.960 0.002 0.000 0.668 244 G HA3 0.500 4.462 3.960 0.002 0.000 0.668 244 G C 0.330 175.257 174.900 0.044 0.000 1.280 244 G CA 0.044 45.171 45.100 0.045 0.000 0.992 244 G HN 1.809 nan 8.290 nan 0.000 0.512 245 G N -1.187 107.623 108.800 0.017 0.000 2.563 245 G HA2 0.610 4.571 3.960 0.002 0.000 0.283 245 G HA3 0.610 4.571 3.960 0.002 0.000 0.283 245 G C 1.553 176.489 174.900 0.061 0.000 1.309 245 G CA 1.105 46.220 45.100 0.025 0.000 1.022 245 G HN 2.028 nan 8.290 nan 0.000 0.501 246 S N -0.611 115.098 115.700 0.015 0.000 2.447 246 S HA -0.129 4.342 4.470 0.002 0.000 0.233 246 S C 1.816 176.366 174.600 -0.083 0.000 1.006 246 S CA 1.525 59.675 58.200 -0.084 0.000 0.957 246 S CB -0.189 62.930 63.200 -0.134 0.000 0.773 246 S HN 0.745 nan 8.310 nan 0.000 0.507 247 E N 1.730 121.902 120.200 -0.046 0.000 2.265 247 E HA -0.149 4.202 4.350 0.002 0.000 0.196 247 E C 1.447 178.047 176.600 -0.000 0.000 0.996 247 E CA 1.444 57.825 56.400 -0.032 0.000 0.832 247 E CB -1.539 28.142 29.700 -0.032 0.000 0.756 247 E HN 0.473 nan 8.360 nan 0.000 0.491 248 T N 1.736 116.304 114.554 0.022 0.000 2.699 248 T HA -0.163 4.189 4.350 0.002 0.000 0.268 248 T C 1.739 176.456 174.700 0.029 0.000 1.036 248 T CA 1.563 63.702 62.100 0.065 0.000 1.147 248 T CB -0.328 68.601 68.868 0.103 0.000 0.862 248 T HN 0.180 nan 8.240 nan 0.000 0.446 249 L N 0.935 122.141 121.223 -0.028 0.000 2.046 249 L HA -0.006 4.336 4.340 0.002 0.000 0.208 249 L C 2.580 179.415 176.870 -0.059 0.000 1.077 249 L CA 2.062 56.862 54.840 -0.067 0.000 0.747 249 L CB -1.091 40.878 42.059 -0.151 0.000 0.896 249 L HN 0.183 nan 8.230 nan 0.000 0.432 250 S N -1.222 114.446 115.700 -0.052 0.000 2.368 250 S HA -0.237 4.235 4.470 0.002 0.000 0.225 250 S C 1.936 176.543 174.600 0.012 0.000 1.030 250 S CA 1.525 59.705 58.200 -0.033 0.000 0.999 250 S CB -0.235 62.951 63.200 -0.023 0.000 0.844 250 S HN 0.700 nan 8.310 nan 0.000 0.459 251 Q N 0.492 120.314 119.800 0.037 0.000 2.084 251 Q HA -0.027 4.315 4.340 0.002 0.000 0.202 251 Q C 2.552 178.582 176.000 0.051 0.000 0.978 251 Q CA 1.516 57.357 55.803 0.064 0.000 0.844 251 Q CB -0.425 28.374 28.738 0.102 0.000 0.898 251 Q HN 0.693 nan 8.270 nan 0.000 0.426 252 A N 0.456 123.300 122.820 0.041 0.000 1.877 252 A HA -0.147 4.174 4.320 0.002 0.000 0.216 252 A C 2.372 179.983 177.584 0.046 0.000 1.186 252 A CA 1.399 53.459 52.037 0.039 0.000 0.620 252 A CB -0.815 18.205 19.000 0.033 0.000 0.822 252 A HN 0.212 nan 8.150 nan 0.000 0.443 253 V N 0.191 120.127 119.914 0.037 0.000 2.332 253 V HA -0.249 3.872 4.120 0.002 0.000 0.248 253 V C 2.765 178.913 176.094 0.090 0.000 1.055 253 V CA 2.433 64.778 62.300 0.076 0.000 1.038 253 V CB -0.836 31.015 31.823 0.046 0.000 0.651 253 V HN 0.574 nan 8.190 nan 0.000 0.450 254 S N -0.785 114.955 115.700 0.067 0.000 2.423 254 S HA -0.099 4.372 4.470 0.002 0.000 0.231 254 S C 1.831 176.464 174.600 0.055 0.000 1.014 254 S CA 1.586 59.824 58.200 0.063 0.000 0.965 254 S CB -0.255 62.979 63.200 0.056 0.000 0.785 254 S HN 0.507 nan 8.310 nan 0.000 0.495 255 M N 0.278 119.909 119.600 0.051 0.000 2.394 255 M HA 0.161 4.643 4.480 0.002 0.000 0.266 255 M C 0.716 177.040 176.300 0.040 0.000 1.098 255 M CA 0.312 55.636 55.300 0.040 0.000 1.149 255 M CB 0.264 32.884 32.600 0.033 0.000 1.369 255 M HN 0.086 nan 8.290 nan 0.000 0.450 256 V N 1.893 121.838 119.914 0.051 0.000 2.686 256 V HA 0.134 4.256 4.120 0.002 0.000 0.295 256 V C 0.037 176.164 176.094 0.054 0.000 1.057 256 V CA -0.591 61.740 62.300 0.052 0.000 1.012 256 V CB 1.063 32.924 31.823 0.063 0.000 1.006 256 V HN 0.218 nan 8.190 nan 0.000 0.477 257 K N 5.958 126.384 120.400 0.043 0.000 2.319 257 K HA 0.279 4.601 4.320 0.002 0.000 0.265 257 K C -2.440 174.189 176.600 0.048 0.000 1.000 257 K CA -1.238 55.072 56.287 0.038 0.000 0.943 257 K CB 0.015 32.531 32.500 0.025 0.000 0.950 257 K HN 0.492 nan 8.250 nan 0.000 0.485 258 P HA -0.105 nan 4.420 nan 0.000 0.264 258 P C 0.591 177.918 177.300 0.045 0.000 1.183 258 P CA 0.989 64.116 63.100 0.045 0.000 0.763 258 P CB 0.404 32.122 31.700 0.031 0.000 0.807 259 G N 1.601 110.445 108.800 0.073 0.000 2.199 259 G HA2 -0.186 3.775 3.960 0.002 0.000 0.254 259 G HA3 -0.186 3.775 3.960 0.002 0.000 0.254 259 G C 0.679 175.610 174.900 0.051 0.000 0.982 259 G CA 0.004 45.134 45.100 0.051 0.000 0.632 259 G HN 0.886 nan 8.290 nan 0.000 0.529 260 G N -0.604 108.232 108.800 0.059 0.000 2.553 260 G HA2 0.631 4.593 3.960 0.002 0.000 0.278 260 G HA3 0.631 4.593 3.960 0.002 0.000 0.278 260 G C -0.148 174.794 174.900 0.071 0.000 1.349 260 G CA -0.214 44.918 45.100 0.055 0.000 1.037 260 G HN 0.875 nan 8.290 nan 0.000 0.508 261 I N -0.470 120.136 120.570 0.061 0.000 2.656 261 I HA 0.341 4.513 4.170 0.002 0.000 0.292 261 I C -0.941 175.209 176.117 0.055 0.000 1.144 261 I CA -0.477 60.861 61.300 0.063 0.000 1.038 261 I CB 2.452 40.480 38.000 0.045 0.000 1.244 261 I HN 0.194 nan 8.210 nan 0.000 0.420 262 I N 4.228 124.834 120.570 0.060 0.000 2.441 262 I HA 0.408 4.580 4.170 0.002 0.000 0.295 262 I C -0.156 175.981 176.117 0.033 0.000 0.994 262 I CA -0.382 60.945 61.300 0.045 0.000 1.144 262 I CB 2.152 40.178 38.000 0.044 0.000 1.314 262 I HN 0.610 nan 8.210 nan 0.000 0.445 263 S N 3.770 119.486 115.700 0.027 0.000 2.561 263 S HA 0.472 4.943 4.470 0.002 0.000 0.303 263 S C -0.928 173.692 174.600 0.034 0.000 1.110 263 S CA -0.874 57.337 58.200 0.018 0.000 1.034 263 S CB 1.518 64.712 63.200 -0.010 0.000 1.010 263 S HN 0.626 nan 8.310 nan 0.000 0.482 264 N N 2.657 121.385 118.700 0.047 0.000 2.426 264 N HA 0.519 5.260 4.740 0.002 0.000 0.275 264 N C 0.128 175.682 175.510 0.074 0.000 1.019 264 N CA -0.792 52.306 53.050 0.080 0.000 0.941 264 N CB 0.753 39.315 38.487 0.124 0.000 1.123 264 N HN 0.810 nan 8.380 nan 0.000 0.486 265 I N -0.587 120.021 120.570 0.063 0.000 3.491 265 I HA 0.480 4.651 4.170 0.002 0.000 0.332 265 I C -0.542 175.584 176.117 0.014 0.000 1.565 265 I CA -0.690 60.646 61.300 0.059 0.000 1.050 265 I CB 0.014 38.058 38.000 0.073 0.000 1.348 265 I HN 0.239 nan 8.210 nan 0.000 0.506 266 N N 1.851 120.526 118.700 -0.041 0.000 2.407 266 N HA 0.227 4.968 4.740 0.002 0.000 0.277 266 N C -1.387 173.925 175.510 -0.329 0.000 0.995 266 N CA -0.512 52.426 53.050 -0.187 0.000 0.903 266 N CB 1.288 39.604 38.487 -0.284 0.000 1.218 266 N HN 0.323 nan 8.380 nan 0.000 0.487 267 Y N 4.391 124.522 120.300 -0.282 0.000 2.637 267 Y HA 0.110 4.661 4.550 0.002 0.000 0.350 267 Y C 0.190 175.922 175.900 -0.279 0.000 1.069 267 Y CA -0.027 57.948 58.100 -0.208 0.000 1.397 267 Y CB 0.032 38.423 38.460 -0.115 0.000 1.163 267 Y HN 0.469 nan 8.280 nan 0.000 0.527 268 H N 5.641 124.494 119.070 -0.363 0.000 3.014 268 H HA 0.136 4.693 4.556 0.002 0.000 0.266 268 H C 0.973 176.083 175.328 -0.364 0.000 1.455 268 H CA 0.543 56.428 56.048 -0.272 0.000 1.402 268 H CB 0.579 30.216 29.762 -0.209 0.000 1.626 268 H HN 1.050 nan 8.280 nan 0.000 0.520 269 G N 2.441 111.174 108.800 -0.113 0.000 2.744 269 G HA2 -0.119 3.842 3.960 0.002 0.000 0.211 269 G HA3 -0.119 3.842 3.960 0.002 0.000 0.211 269 G C 0.974 175.883 174.900 0.015 0.000 1.146 269 G CA 0.086 45.203 45.100 0.029 0.000 0.787 269 G HN 0.516 nan 8.290 nan 0.000 0.534 270 S N -0.617 115.069 115.700 -0.024 0.000 2.624 270 S HA 0.475 4.947 4.470 0.002 0.000 0.263 270 S C 1.416 176.005 174.600 -0.019 0.000 1.287 270 S CA 0.269 58.458 58.200 -0.019 0.000 0.990 270 S CB 1.568 64.748 63.200 -0.033 0.000 0.950 270 S HN 0.215 nan 8.310 nan 0.000 0.561 271 G N 0.012 108.802 108.800 -0.016 0.000 3.181 271 G HA2 0.154 4.115 3.960 0.002 0.000 0.219 271 G HA3 0.154 4.115 3.960 0.002 0.000 0.219 271 G C -0.040 174.839 174.900 -0.034 0.000 1.182 271 G CA -0.378 44.708 45.100 -0.023 0.000 0.791 271 G HN 0.711 nan 8.290 nan 0.000 0.537 272 D N 0.922 121.300 120.400 -0.036 0.000 2.400 272 D HA 0.344 4.985 4.640 0.002 0.000 0.238 272 D C 0.545 176.802 176.300 -0.071 0.000 1.157 272 D CA 0.366 54.338 54.000 -0.047 0.000 0.889 272 D CB 1.489 42.264 40.800 -0.042 0.000 1.199 272 D HN 0.181 nan 8.370 nan 0.000 0.436 273 A N 2.022 124.796 122.820 -0.078 0.000 2.327 273 A HA 0.422 4.743 4.320 0.002 0.000 0.283 273 A C -0.013 177.490 177.584 -0.136 0.000 1.127 273 A CA -0.550 51.429 52.037 -0.096 0.000 0.810 273 A CB 0.304 19.257 19.000 -0.078 0.000 1.066 273 A HN 0.514 nan 8.150 nan 0.000 0.492 274 L N 3.341 124.464 121.223 -0.167 0.000 2.282 274 L HA 0.326 4.668 4.340 0.002 0.000 0.287 274 L C -0.783 175.975 176.870 -0.187 0.000 1.075 274 L CA 0.138 54.848 54.840 -0.216 0.000 0.839 274 L CB 0.018 41.915 42.059 -0.270 0.000 1.219 274 L HN 0.544 nan 8.230 nan 0.000 0.434 275 L N 4.785 125.905 121.223 -0.171 0.000 2.322 275 L HA 0.550 4.892 4.340 0.002 0.000 0.281 275 L C -0.233 176.519 176.870 -0.198 0.000 1.014 275 L CA -0.534 54.210 54.840 -0.160 0.000 0.815 275 L CB 2.075 44.069 42.059 -0.108 0.000 1.247 275 L HN 0.438 nan 8.230 nan 0.000 0.421 276 I N 4.267 124.683 120.570 -0.257 0.000 2.297 276 I HA 0.268 4.440 4.170 0.002 0.000 0.291 276 I C -1.991 174.015 176.117 -0.185 0.000 1.033 276 I CA -1.838 59.252 61.300 -0.350 0.000 1.253 276 I CB 1.054 38.626 38.000 -0.714 0.000 1.396 276 I HN 0.346 nan 8.210 nan 0.000 0.476 277 P HA 0.134 nan 4.420 nan 0.000 0.271 277 P C 0.517 177.866 177.300 0.082 0.000 1.233 277 P CA -0.322 62.776 63.100 -0.003 0.000 0.764 277 P CB 0.835 32.545 31.700 0.017 0.000 0.825 278 R N 3.058 123.613 120.500 0.092 0.000 2.073 278 R HA -0.111 4.231 4.340 0.002 0.000 0.234 278 R C 1.455 177.857 176.300 0.169 0.000 1.134 278 R CA 1.657 57.856 56.100 0.166 0.000 0.952 278 R CB -0.607 29.758 30.300 0.109 0.000 0.850 278 R HN 0.230 nan 8.270 nan 0.000 0.433 279 V N 1.258 121.234 119.914 0.104 0.000 2.261 279 V HA -0.209 3.913 4.120 0.002 0.000 0.246 279 V C 1.943 178.094 176.094 0.096 0.000 1.047 279 V CA 2.139 64.487 62.300 0.079 0.000 1.015 279 V CB -0.465 31.388 31.823 0.050 0.000 0.642 279 V HN 0.374 nan 8.190 nan 0.000 0.446 280 E N -1.270 118.996 120.200 0.110 0.000 2.265 280 E HA -0.236 4.115 4.350 0.002 0.000 0.196 280 E C 1.536 178.254 176.600 0.196 0.000 0.996 280 E CA 0.934 57.406 56.400 0.119 0.000 0.832 280 E CB -0.236 29.524 29.700 0.099 0.000 0.756 280 E HN 0.767 nan 8.360 nan 0.000 0.491 281 W N 0.716 122.014 121.300 -0.004 0.000 3.438 281 W HA 0.272 4.933 4.660 0.002 0.000 0.322 281 W C 0.815 177.326 176.519 -0.012 0.000 1.261 281 W CA 0.480 57.820 57.345 -0.008 0.000 1.788 281 W CB -0.212 29.239 29.460 -0.014 0.000 1.065 281 W HN 0.101 nan 8.180 nan 0.000 0.715 282 G N 1.115 109.926 108.800 0.018 0.000 2.341 282 G HA2 -0.355 3.607 3.960 0.002 0.000 0.292 282 G HA3 -0.355 3.607 3.960 0.002 0.000 0.292 282 G C 0.821 175.635 174.900 -0.143 0.000 1.021 282 G CA 0.113 45.162 45.100 -0.085 0.000 0.905 282 G HN 0.628 nan 8.290 nan 0.000 0.508 283 C N -2.445 116.830 119.300 -0.041 0.000 4.297 283 C HA -0.006 4.456 4.460 0.002 0.000 0.290 283 C C 2.313 177.185 174.990 -0.197 0.000 1.444 283 C CA 1.381 60.379 59.018 -0.033 0.000 1.982 283 C CB -1.750 25.966 27.740 -0.040 0.000 1.276 283 C HN 2.759 nan 8.230 nan 0.000 0.797 284 G N -1.328 107.117 108.800 -0.591 0.000 2.142 284 G HA2 -0.242 3.720 3.960 0.002 0.000 0.225 284 G HA3 -0.242 3.720 3.960 0.002 0.000 0.225 284 G C 0.056 174.418 174.900 -0.898 0.000 1.015 284 G CA 0.410 44.708 45.100 -1.336 0.000 0.716 284 G HN 0.741 nan 8.290 nan 0.000 0.508 285 M N -0.813 118.378 119.600 -0.682 0.000 2.783 285 M HA 0.358 4.839 4.480 0.002 0.000 0.443 285 M C 1.485 177.545 176.300 -0.400 0.000 1.265 285 M CA 0.548 55.553 55.300 -0.492 0.000 0.844 285 M CB 1.040 33.456 32.600 -0.306 0.000 1.596 285 M HN 0.487 nan 8.290 nan 0.000 0.546 286 A N -1.119 121.455 122.820 -0.412 0.000 2.307 286 A HA 0.142 4.464 4.320 0.002 0.000 0.218 286 A C 0.356 177.913 177.584 -0.045 0.000 1.228 286 A CA 0.331 52.262 52.037 -0.176 0.000 0.857 286 A CB -0.792 18.124 19.000 -0.140 0.000 0.897 286 A HN 0.742 nan 8.150 nan 0.000 0.495 287 H N -0.852 118.110 119.070 -0.181 0.000 2.822 287 H HA -0.159 4.398 4.556 0.002 0.000 0.295 287 H C -0.171 175.141 175.328 -0.027 0.000 1.151 287 H CA 1.321 57.314 56.048 -0.091 0.000 1.151 287 H CB -1.614 28.114 29.762 -0.056 0.000 1.343 287 H HN 0.561 nan 8.280 nan 0.000 0.382 288 K N 1.596 122.029 120.400 0.055 0.000 2.220 288 K HA 0.159 4.481 4.320 0.002 0.000 0.283 288 K C 0.116 176.871 176.600 0.259 0.000 1.098 288 K CA -0.090 56.300 56.287 0.172 0.000 0.928 288 K CB 0.753 33.404 32.500 0.250 0.000 1.214 288 K HN 0.137 nan 8.250 nan 0.000 0.442 289 T N 3.396 118.058 114.554 0.179 0.000 2.907 289 T HA 0.263 4.615 4.350 0.002 0.000 0.298 289 T C 0.465 175.256 174.700 0.150 0.000 1.017 289 T CA -0.104 62.095 62.100 0.166 0.000 1.118 289 T CB 0.541 69.477 68.868 0.113 0.000 0.948 289 T HN 0.336 nan 8.240 nan 0.000 0.531 290 I N 3.421 124.072 120.570 0.135 0.000 2.410 290 I HA 0.386 4.557 4.170 0.002 0.000 0.286 290 I C 0.192 176.335 176.117 0.043 0.000 1.009 290 I CA -0.759 60.581 61.300 0.067 0.000 1.111 290 I CB 1.230 39.236 38.000 0.011 0.000 1.262 290 I HN 0.370 nan 8.210 nan 0.000 0.443 291 K N 4.332 124.751 120.400 0.033 0.000 2.281 291 K HA 0.902 5.223 4.320 0.002 0.000 0.242 291 K C -0.363 176.253 176.600 0.026 0.000 0.971 291 K CA -1.068 55.236 56.287 0.028 0.000 0.834 291 K CB 2.830 35.343 32.500 0.022 0.000 1.181 291 K HN 0.769 nan 8.250 nan 0.000 0.435 292 G N -0.245 108.578 108.800 0.039 0.000 2.682 292 G HA2 0.534 4.495 3.960 0.002 0.000 0.300 292 G HA3 0.534 4.495 3.960 0.002 0.000 0.300 292 G C -1.307 173.657 174.900 0.107 0.000 1.396 292 G CA -0.596 44.542 45.100 0.063 0.000 1.104 292 G HN 0.706 nan 8.290 nan 0.000 0.587 293 G N 0.449 109.344 108.800 0.158 0.000 2.766 293 G HA2 0.626 4.588 3.960 0.002 0.000 0.297 293 G HA3 0.626 4.588 3.960 0.002 0.000 0.297 293 G C -1.042 174.012 174.900 0.257 0.000 1.431 293 G CA -0.785 44.471 45.100 0.259 0.000 1.042 293 G HN 1.132 nan 8.290 nan 0.000 0.542 294 L N 2.814 124.140 121.223 0.172 0.000 2.485 294 L HA 0.411 4.752 4.340 0.002 0.000 0.275 294 L C 1.449 178.282 176.870 -0.061 0.000 1.207 294 L CA -0.733 54.127 54.840 0.033 0.000 0.855 294 L CB 0.114 42.157 42.059 -0.027 0.000 1.114 294 L HN 0.835 nan 8.230 nan 0.000 0.485 295 C N 4.302 123.544 119.300 -0.097 0.000 2.665 295 C HA 0.308 4.769 4.460 0.002 0.000 0.416 295 C C -1.938 172.907 174.990 -0.242 0.000 1.305 295 C CA -1.461 57.447 59.018 -0.185 0.000 1.903 295 C CB -0.792 26.894 27.740 -0.091 0.000 2.704 295 C HN 0.743 nan 8.230 nan 0.000 0.629 296 P HA 0.440 nan 4.420 nan 0.000 0.269 296 P C 0.513 177.903 177.300 0.149 0.000 1.215 296 P CA 0.819 63.918 63.100 -0.000 0.000 0.780 296 P CB 0.469 32.179 31.700 0.017 0.000 0.898 297 G N -0.403 108.600 108.800 0.338 0.000 3.243 297 G HA2 0.692 4.654 3.960 0.002 0.000 0.248 297 G HA3 0.692 4.654 3.960 0.002 0.000 0.248 297 G C -0.278 174.660 174.900 0.064 0.000 1.267 297 G CA -0.524 44.658 45.100 0.136 0.000 0.906 297 G HN 0.798 nan 8.290 nan 0.000 0.592 298 G N -1.212 107.651 108.800 0.106 0.000 2.781 298 G HA2 -0.098 3.863 3.960 0.002 0.000 0.683 298 G HA3 -0.098 3.863 3.960 0.002 0.000 0.683 298 G C 0.815 175.751 174.900 0.060 0.000 1.390 298 G CA 0.731 45.928 45.100 0.161 0.000 0.850 298 G HN 0.972 nan 8.290 nan 0.000 0.557 299 R N -0.094 120.405 120.500 -0.003 0.000 2.080 299 R HA -0.082 4.259 4.340 0.002 0.000 0.236 299 R C 2.751 179.062 176.300 0.017 0.000 1.137 299 R CA 2.435 58.536 56.100 0.001 0.000 0.943 299 R CB -0.402 29.887 30.300 -0.017 0.000 0.846 299 R HN 0.794 nan 8.270 nan 0.000 0.431 300 L N 1.129 122.340 121.223 -0.020 0.000 2.042 300 L HA -0.149 4.192 4.340 0.002 0.000 0.210 300 L C 2.526 179.428 176.870 0.053 0.000 1.076 300 L CA 2.001 56.847 54.840 0.009 0.000 0.749 300 L CB -0.664 41.385 42.059 -0.017 0.000 0.893 300 L HN 0.170 nan 8.230 nan 0.000 0.432 301 R N -0.756 119.784 120.500 0.067 0.000 2.073 301 R HA -0.151 4.191 4.340 0.002 0.000 0.234 301 R C 2.068 178.419 176.300 0.086 0.000 1.134 301 R CA 2.036 58.191 56.100 0.092 0.000 0.952 301 R CB -0.476 29.887 30.300 0.105 0.000 0.850 301 R HN 0.314 nan 8.270 nan 0.000 0.433 302 M N 0.493 120.137 119.600 0.073 0.000 2.117 302 M HA -0.112 4.370 4.480 0.002 0.000 0.262 302 M C 1.941 178.290 176.300 0.081 0.000 1.065 302 M CA 1.734 57.077 55.300 0.071 0.000 1.114 302 M CB -0.904 31.735 32.600 0.065 0.000 1.361 302 M HN 0.266 nan 8.290 nan 0.000 0.408 303 E N -0.287 119.961 120.200 0.080 0.000 2.072 303 E HA -0.153 4.199 4.350 0.002 0.000 0.191 303 E C 2.235 178.892 176.600 0.095 0.000 0.985 303 E CA 0.870 57.319 56.400 0.083 0.000 0.801 303 E CB -0.068 29.676 29.700 0.074 0.000 0.750 303 E HN 0.471 nan 8.360 nan 0.000 0.452 304 R N 0.356 120.917 120.500 0.102 0.000 2.075 304 R HA -0.059 4.282 4.340 0.002 0.000 0.232 304 R C 2.415 178.809 176.300 0.157 0.000 1.126 304 R CA 0.878 57.054 56.100 0.127 0.000 0.963 304 R CB -0.180 30.194 30.300 0.123 0.000 0.858 304 R HN 0.198 nan 8.270 nan 0.000 0.435 305 L N 0.182 121.490 121.223 0.143 0.000 2.156 305 L HA -0.097 4.244 4.340 0.002 0.000 0.208 305 L C 2.321 179.276 176.870 0.141 0.000 1.095 305 L CA 0.856 55.786 54.840 0.150 0.000 0.770 305 L CB -0.311 41.796 42.059 0.080 0.000 0.914 305 L HN 0.166 nan 8.230 nan 0.000 0.439 306 I N 0.212 120.854 120.570 0.120 0.000 2.208 306 I HA -0.325 3.846 4.170 0.002 0.000 0.245 306 I C 2.083 178.295 176.117 0.159 0.000 1.097 306 I CA 1.325 62.697 61.300 0.121 0.000 1.363 306 I CB -0.289 37.767 38.000 0.093 0.000 1.051 306 I HN 0.255 nan 8.210 nan 0.000 0.413 307 D N 0.591 121.092 120.400 0.168 0.000 2.149 307 D HA -0.154 4.487 4.640 0.002 0.000 0.198 307 D C 2.298 178.809 176.300 0.351 0.000 0.990 307 D CA 1.175 55.333 54.000 0.263 0.000 0.839 307 D CB -0.203 40.782 40.800 0.309 0.000 0.948 307 D HN 0.305 nan 8.370 nan 0.000 0.460 308 L N 0.002 121.394 121.223 0.281 0.000 2.056 308 L HA -0.134 4.207 4.340 0.002 0.000 0.207 308 L C 2.452 179.470 176.870 0.248 0.000 1.078 308 L CA 0.583 55.593 54.840 0.283 0.000 0.749 308 L CB -0.285 41.957 42.059 0.305 0.000 0.901 308 L HN -0.030 nan 8.230 nan 0.000 0.433 309 V N -0.608 119.430 119.914 0.207 0.000 2.307 309 V HA -0.303 3.819 4.120 0.002 0.000 0.245 309 V C 2.230 178.396 176.094 0.119 0.000 1.045 309 V CA 1.790 64.185 62.300 0.159 0.000 1.024 309 V CB -0.651 31.252 31.823 0.134 0.000 0.651 309 V HN 0.282 nan 8.190 nan 0.000 0.449 310 F N 0.470 120.397 119.950 -0.039 0.000 2.065 310 F HA -0.244 4.284 4.527 0.003 0.000 0.298 310 F C 2.036 177.676 175.800 -0.266 0.000 1.112 310 F CA 1.841 59.714 58.000 -0.211 0.000 1.212 310 F CB -0.334 38.427 39.000 -0.399 0.000 0.975 310 F HN 0.202 nan 8.300 nan 0.000 0.476 311 Y N 0.837 121.253 120.300 0.193 0.000 2.477 311 Y HA 0.157 4.708 4.550 0.002 0.000 0.303 311 Y C 0.715 176.640 175.900 0.042 0.000 1.202 311 Y CA -0.096 58.059 58.100 0.092 0.000 1.282 311 Y CB -0.938 37.622 38.460 0.167 0.000 1.071 311 Y HN 0.050 nan 8.280 nan 0.000 0.510 312 K N -0.298 120.176 120.400 0.123 0.000 3.125 312 K HA -0.235 4.086 4.320 0.002 0.000 0.268 312 K C 0.636 177.317 176.600 0.134 0.000 1.078 312 K CA 0.167 56.515 56.287 0.101 0.000 0.775 312 K CB -0.798 31.733 32.500 0.052 0.000 1.253 312 K HN 0.271 nan 8.250 nan 0.000 0.486 313 R N -0.253 120.350 120.500 0.171 0.000 2.210 313 R HA 0.071 4.413 4.340 0.002 0.000 0.203 313 R C 0.943 177.345 176.300 0.170 0.000 1.010 313 R CA 0.783 56.974 56.100 0.151 0.000 1.008 313 R CB 0.273 30.670 30.300 0.162 0.000 0.923 313 R HN 0.170 nan 8.270 nan 0.000 0.469 314 V N 0.656 120.701 119.914 0.218 0.000 2.925 314 V HA 0.267 4.388 4.120 0.002 0.000 0.311 314 V C -1.166 175.093 176.094 0.274 0.000 1.104 314 V CA -1.333 61.135 62.300 0.279 0.000 0.954 314 V CB 2.797 34.825 31.823 0.340 0.000 1.022 314 V HN -0.113 nan 8.190 nan 0.000 0.427 315 D N 3.960 124.591 120.400 0.386 0.000 2.438 315 D HA 0.440 5.082 4.640 0.002 0.000 0.257 315 D C -1.668 174.894 176.300 0.436 0.000 1.148 315 D CA -1.978 52.234 54.000 0.354 0.000 0.902 315 D CB 2.188 43.202 40.800 0.356 0.000 1.062 315 D HN 0.293 nan 8.370 nan 0.000 0.518 316 P HA -0.058 nan 4.420 nan 0.000 0.241 316 P C 1.130 178.544 177.300 0.191 0.000 1.191 316 P CA 0.289 63.536 63.100 0.245 0.000 0.771 316 P CB 0.203 31.963 31.700 0.100 0.000 0.929 317 S N 0.376 116.158 115.700 0.137 0.000 2.440 317 S HA -0.136 4.335 4.470 0.002 0.000 0.238 317 S C 1.803 176.420 174.600 0.029 0.000 1.010 317 S CA 0.772 59.010 58.200 0.063 0.000 0.972 317 S CB -0.781 62.436 63.200 0.028 0.000 0.774 317 S HN 0.010 nan 8.310 nan 0.000 0.501 318 K N 1.776 122.194 120.400 0.031 0.000 2.209 318 K HA 0.115 4.437 4.320 0.002 0.000 0.204 318 K C 1.867 178.501 176.600 0.056 0.000 1.048 318 K CA 0.778 57.023 56.287 -0.071 0.000 0.940 318 K CB -0.892 31.437 32.500 -0.286 0.000 0.729 318 K HN 0.507 nan 8.250 nan 0.000 0.451 319 L N 0.722 122.036 121.223 0.152 0.000 2.376 319 L HA -0.036 4.305 4.340 0.002 0.000 0.219 319 L C 0.530 177.449 176.870 0.082 0.000 1.133 319 L CA 0.213 55.131 54.840 0.131 0.000 0.816 319 L CB -0.124 42.006 42.059 0.118 0.000 0.933 319 L HN -0.222 nan 8.230 nan 0.000 0.449 320 V N 0.407 120.354 119.914 0.055 0.000 2.318 320 V HA 0.087 4.209 4.120 0.002 0.000 0.271 320 V C 1.150 177.253 176.094 0.016 0.000 1.030 320 V CA 0.242 62.571 62.300 0.048 0.000 0.844 320 V CB 0.925 32.770 31.823 0.036 0.000 1.015 320 V HN 0.331 nan 8.190 nan 0.000 0.460 321 T N 0.359 114.948 114.554 0.058 0.000 3.015 321 T HA 0.200 4.552 4.350 0.002 0.000 0.250 321 T C 0.425 174.971 174.700 -0.256 0.000 1.057 321 T CA 0.336 62.411 62.100 -0.042 0.000 1.066 321 T CB 0.084 68.994 68.868 0.071 0.000 0.959 321 T HN 0.598 nan 8.240 nan 0.000 0.488 322 H N -0.103 118.929 119.070 -0.064 0.000 2.679 322 H HA 0.743 5.301 4.556 0.002 0.000 0.360 322 H C -1.361 173.862 175.328 -0.174 0.000 1.105 322 H CA -0.791 55.159 56.048 -0.163 0.000 1.196 322 H CB 2.148 31.845 29.762 -0.108 0.000 1.636 322 H HN 0.029 nan 8.280 nan 0.000 0.531 323 V N 4.132 123.900 119.914 -0.243 0.000 2.531 323 V HA 0.425 4.546 4.120 0.002 0.000 0.301 323 V C -0.828 175.056 176.094 -0.349 0.000 1.034 323 V CA -0.698 61.508 62.300 -0.157 0.000 0.865 323 V CB 0.874 32.645 31.823 -0.087 0.000 0.995 323 V HN 0.557 nan 8.190 nan 0.000 0.424 324 F N 3.243 123.198 119.950 0.008 0.000 2.594 324 F HA 0.774 5.302 4.527 0.002 0.000 0.335 324 F C 0.447 176.243 175.800 -0.007 0.000 1.058 324 F CA -1.022 56.975 58.000 -0.005 0.000 0.981 324 F CB 1.638 40.622 39.000 -0.027 0.000 1.289 324 F HN 0.166 nan 8.300 nan 0.000 0.490 325 R N 0.902 121.522 120.500 0.200 0.000 2.532 325 R HA 0.631 4.973 4.340 0.002 0.000 0.297 325 R C -0.692 175.664 176.300 0.094 0.000 0.984 325 R CA -0.872 55.294 56.100 0.110 0.000 0.884 325 R CB 1.334 31.674 30.300 0.066 0.000 1.182 325 R HN 0.902 nan 8.270 nan 0.000 0.442 326 G N 1.922 110.773 108.800 0.085 0.000 2.911 326 G HA2 -0.244 3.718 3.960 0.002 0.000 0.686 326 G HA3 -0.244 3.718 3.960 0.002 0.000 0.686 326 G C 0.117 175.077 174.900 0.100 0.000 1.136 326 G CA -0.517 44.635 45.100 0.087 0.000 0.764 326 G HN 0.501 nan 8.290 nan 0.000 0.626 327 F N 0.925 120.859 119.950 -0.027 0.000 2.141 327 F HA -0.162 4.366 4.527 0.002 0.000 0.300 327 F C 2.203 178.002 175.800 -0.001 0.000 1.079 327 F CA 2.731 60.725 58.000 -0.011 0.000 1.264 327 F CB 0.207 39.178 39.000 -0.049 0.000 1.011 327 F HN 0.558 nan 8.300 nan 0.000 0.487 328 D N -0.545 119.835 120.400 -0.034 0.000 2.269 328 D HA -0.128 4.514 4.640 0.002 0.000 0.208 328 D C 1.532 177.786 176.300 -0.077 0.000 0.963 328 D CA 0.662 54.577 54.000 -0.141 0.000 0.864 328 D CB -0.388 40.312 40.800 -0.166 0.000 0.936 328 D HN 0.344 nan 8.370 nan 0.000 0.505 329 N N 0.941 119.567 118.700 -0.123 0.000 2.571 329 N HA 0.009 4.750 4.740 0.002 0.000 0.189 329 N C 1.865 177.108 175.510 -0.444 0.000 1.154 329 N CA -0.048 52.861 53.050 -0.235 0.000 0.907 329 N CB 0.158 38.570 38.487 -0.126 0.000 0.977 329 N HN 0.349 nan 8.380 nan 0.000 0.449 330 I N 1.066 121.367 120.570 -0.449 0.000 2.118 330 I HA -0.313 3.858 4.170 0.002 0.000 0.241 330 I C 2.421 177.965 176.117 -0.954 0.000 1.070 330 I CA 1.367 62.202 61.300 -0.774 0.000 1.327 330 I CB -0.196 37.224 38.000 -0.966 0.000 1.034 330 I HN 0.246 nan 8.210 nan 0.000 0.405 331 E N 1.354 120.972 120.200 -0.970 0.000 2.085 331 E HA -0.311 4.041 4.350 0.002 0.000 0.194 331 E C 2.228 178.527 176.600 -0.502 0.000 0.994 331 E CA 1.597 57.340 56.400 -1.095 0.000 0.801 331 E CB -0.011 29.345 29.700 -0.573 0.000 0.743 331 E HN 0.329 nan 8.360 nan 0.000 0.453 332 K N -0.142 119.994 120.400 -0.439 0.000 2.097 332 K HA -0.121 4.200 4.320 0.002 0.000 0.206 332 K C 1.981 178.241 176.600 -0.566 0.000 1.049 332 K CA 1.149 57.183 56.287 -0.422 0.000 0.933 332 K CB -0.141 32.081 32.500 -0.463 0.000 0.717 332 K HN 0.167 nan 8.250 nan 0.000 0.442 333 A N 0.365 122.736 122.820 -0.748 0.000 1.929 333 A HA -0.106 4.215 4.320 0.002 0.000 0.216 333 A C 1.948 179.347 177.584 -0.309 0.000 1.176 333 A CA 1.007 52.676 52.037 -0.613 0.000 0.628 333 A CB -0.663 18.008 19.000 -0.548 0.000 0.816 333 A HN 0.512 nan 8.150 nan 0.000 0.444 334 F N -0.028 119.651 119.950 -0.452 0.000 2.146 334 F HA -0.151 4.377 4.527 0.002 0.000 0.298 334 F C 2.170 177.889 175.800 -0.135 0.000 1.096 334 F CA 1.782 59.628 58.000 -0.257 0.000 1.275 334 F CB -0.129 38.700 39.000 -0.284 0.000 1.008 334 F HN 0.074 nan 8.300 nan 0.000 0.480 335 M N -0.034 119.554 119.600 -0.020 0.000 2.117 335 M HA -0.149 4.332 4.480 0.002 0.000 0.262 335 M C 2.286 178.480 176.300 -0.177 0.000 1.065 335 M CA 1.256 56.517 55.300 -0.065 0.000 1.114 335 M CB -1.610 30.992 32.600 0.003 0.000 1.361 335 M HN 0.363 nan 8.290 nan 0.000 0.408 336 L N -0.039 121.070 121.223 -0.190 0.000 2.127 336 L HA -0.171 4.170 4.340 0.002 0.000 0.211 336 L C 2.311 179.059 176.870 -0.203 0.000 1.089 336 L CA 1.668 56.403 54.840 -0.175 0.000 0.757 336 L CB -0.594 41.370 42.059 -0.159 0.000 0.899 336 L HN 0.228 nan 8.230 nan 0.000 0.434 337 M N -0.788 118.661 119.600 -0.252 0.000 2.288 337 M HA -0.112 4.369 4.480 0.002 0.000 0.266 337 M C 2.166 178.293 176.300 -0.288 0.000 1.072 337 M CA 1.509 56.655 55.300 -0.258 0.000 1.132 337 M CB -0.339 32.094 32.600 -0.278 0.000 1.386 337 M HN 0.269 nan 8.290 nan 0.000 0.432 338 K N 0.231 120.420 120.400 -0.351 0.000 2.062 338 K HA -0.123 4.198 4.320 0.002 0.000 0.205 338 K C -0.565 175.896 176.600 -0.233 0.000 1.051 338 K CA 1.681 57.776 56.287 -0.320 0.000 0.941 338 K CB -0.168 32.126 32.500 -0.343 0.000 0.719 338 K HN 0.420 nan 8.250 nan 0.000 0.440 339 D N 1.307 121.593 120.400 -0.190 0.000 2.772 339 D HA 0.093 4.735 4.640 0.002 0.000 0.273 339 D C -1.221 175.012 176.300 -0.112 0.000 1.233 339 D CA -0.543 53.373 54.000 -0.140 0.000 0.984 339 D CB 0.564 41.292 40.800 -0.120 0.000 1.000 339 D HN 0.040 nan 8.370 nan 0.000 0.514 340 K N 1.666 122.000 120.400 -0.109 0.000 2.264 340 K HA 0.053 4.374 4.320 0.002 0.000 0.262 340 K C -1.997 174.568 176.600 -0.058 0.000 1.247 340 K CA -0.663 55.572 56.287 -0.087 0.000 1.248 340 K CB -0.624 31.836 32.500 -0.067 0.000 0.825 340 K HN 0.256 nan 8.250 nan 0.000 0.468 341 P HA 0.002 nan 4.420 nan 0.000 0.271 341 P C 0.182 177.483 177.300 0.001 0.000 1.244 341 P CA -0.433 62.653 63.100 -0.024 0.000 0.793 341 P CB 0.657 32.346 31.700 -0.019 0.000 0.984 342 K N 0.539 120.951 120.400 0.019 0.000 2.366 342 K HA -0.068 4.254 4.320 0.002 0.000 0.198 342 K C 0.844 177.472 176.600 0.047 0.000 1.044 342 K CA 1.114 57.417 56.287 0.027 0.000 0.973 342 K CB -0.093 32.420 32.500 0.022 0.000 0.767 342 K HN 0.579 nan 8.250 nan 0.000 0.475 343 D N 0.363 120.808 120.400 0.075 0.000 2.349 343 D HA -0.042 4.600 4.640 0.002 0.000 0.214 343 D C 0.390 176.809 176.300 0.199 0.000 1.063 343 D CA -0.207 53.855 54.000 0.103 0.000 0.847 343 D CB -0.095 40.758 40.800 0.088 0.000 0.933 343 D HN -0.032 nan 8.370 nan 0.000 0.513 344 L N 0.731 122.054 121.223 0.166 0.000 2.305 344 L HA 0.349 4.690 4.340 0.002 0.000 0.281 344 L C 0.462 177.385 176.870 0.089 0.000 1.085 344 L CA -0.215 54.711 54.840 0.143 0.000 0.813 344 L CB 0.945 42.960 42.059 -0.073 0.000 1.157 344 L HN -0.116 nan 8.230 nan 0.000 0.436 345 I N 1.964 122.602 120.570 0.113 0.000 3.632 345 I HA 0.302 4.474 4.170 0.002 0.000 0.246 345 I C -0.164 175.989 176.117 0.060 0.000 1.125 345 I CA -0.260 61.086 61.300 0.077 0.000 1.519 345 I CB 0.213 38.266 38.000 0.088 0.000 1.555 345 I HN 0.448 nan 8.210 nan 0.000 0.452 346 K N 1.749 122.202 120.400 0.088 0.000 2.507 346 K HA 0.450 4.771 4.320 0.002 0.000 0.251 346 K C -2.873 173.793 176.600 0.110 0.000 0.943 346 K CA -2.059 54.269 56.287 0.068 0.000 0.794 346 K CB 2.184 34.718 32.500 0.057 0.000 1.188 346 K HN -0.202 nan 8.250 nan 0.000 0.428 347 P HA 0.378 nan 4.420 nan 0.000 0.296 347 P C -1.136 176.258 177.300 0.156 0.000 1.301 347 P CA -0.732 62.478 63.100 0.184 0.000 0.862 347 P CB 1.594 33.404 31.700 0.183 0.000 1.046 348 V N 3.116 123.145 119.914 0.192 0.000 2.735 348 V HA 0.365 4.486 4.120 0.002 0.000 0.310 348 V C -0.241 175.969 176.094 0.194 0.000 1.061 348 V CA -0.806 61.580 62.300 0.143 0.000 0.913 348 V CB 2.558 34.439 31.823 0.096 0.000 1.005 348 V HN 0.214 nan 8.190 nan 0.000 0.428 349 V N 5.739 125.727 119.914 0.123 0.000 2.334 349 V HA 0.463 4.585 4.120 0.002 0.000 0.281 349 V C -0.075 176.076 176.094 0.095 0.000 1.016 349 V CA -0.344 62.022 62.300 0.110 0.000 0.832 349 V CB 1.322 33.133 31.823 -0.020 0.000 0.999 349 V HN 0.634 nan 8.190 nan 0.000 0.439 350 I N 5.919 126.550 120.570 0.100 0.000 2.325 350 I HA 0.285 4.456 4.170 0.002 0.000 0.291 350 I C -0.342 175.827 176.117 0.087 0.000 1.019 350 I CA -0.364 60.986 61.300 0.084 0.000 1.302 350 I CB 1.295 39.334 38.000 0.065 0.000 1.401 350 I HN 0.380 nan 8.210 nan 0.000 0.485 351 L N 5.985 127.265 121.223 0.095 0.000 2.375 351 L HA 0.486 4.828 4.340 0.002 0.000 0.271 351 L C 0.749 177.657 176.870 0.063 0.000 1.107 351 L CA 0.208 55.108 54.840 0.100 0.000 0.806 351 L CB 1.147 43.285 42.059 0.130 0.000 1.146 351 L HN 0.682 nan 8.230 nan 0.000 0.447 352 A N 0.000 122.850 122.820 0.050 0.000 2.254 352 A HA 0.000 4.321 4.320 0.002 0.000 0.244 352 A CA 0.000 52.054 52.037 0.028 0.000 0.836 352 A CB 0.000 19.012 19.000 0.019 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486