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 2wjn_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEXXXXXX DATA SEQUENCE XXXXXXXXXE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.816 175.900 -0.140 0.000 1.272 2 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 2 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 3 H N 1.699 120.833 119.070 0.107 0.000 2.964 3 H HA 0.295 4.851 4.556 0.000 0.000 0.328 3 H C 1.207 176.582 175.328 0.078 0.000 1.030 3 H CA 2.072 58.161 56.048 0.068 0.000 1.445 3 H CB 0.849 30.639 29.762 0.047 0.000 1.449 3 H HN 1.021 nan 8.280 nan 0.000 0.581 4 G N 1.831 110.725 108.800 0.157 0.000 2.213 4 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 4 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 4 G C 0.466 175.402 174.900 0.060 0.000 0.991 4 G CA 0.005 45.164 45.100 0.099 0.000 0.629 4 G HN 0.913 nan 8.290 nan 0.000 0.517 5 A N 0.446 123.302 122.820 0.060 0.000 2.409 5 A HA 0.790 5.110 4.320 0.000 0.000 0.262 5 A C 0.380 177.977 177.584 0.022 0.000 1.113 5 A CA 0.213 52.265 52.037 0.025 0.000 0.790 5 A CB 0.412 19.442 19.000 0.051 0.000 1.046 5 A HN 0.852 nan 8.150 nan 0.000 0.496 6 L N 1.073 122.302 121.223 0.009 0.000 2.235 6 L HA 0.731 5.071 4.340 0.000 0.000 0.260 6 L C 0.864 177.743 176.870 0.015 0.000 1.025 6 L CA -1.139 53.712 54.840 0.018 0.000 0.836 6 L CB 1.429 43.504 42.059 0.027 0.000 1.395 6 L HN 0.775 nan 8.230 nan 0.000 0.443 7 A N 0.608 123.440 122.820 0.021 0.000 2.507 7 A HA 0.409 4.729 4.320 0.000 0.000 0.235 7 A C -0.186 177.416 177.584 0.030 0.000 1.070 7 A CA 0.111 52.162 52.037 0.023 0.000 0.768 7 A CB 0.116 19.129 19.000 0.021 0.000 1.011 7 A HN 0.708 nan 8.150 nan 0.000 0.502 8 Q N -0.449 119.375 119.800 0.040 0.000 0.508 8 Q HA -0.185 4.155 4.340 0.000 0.000 0.273 8 Q C 0.122 176.177 176.000 0.092 0.000 1.085 8 Q CA 0.930 56.771 55.803 0.064 0.000 0.376 8 Q CB -0.846 27.927 28.738 0.058 0.000 5.396 8 Q HN 1.016 nan 8.270 nan 0.000 0.316 9 H N 0.289 119.362 119.070 0.004 0.000 2.607 9 H HA 0.172 4.728 4.556 0.000 0.000 0.288 9 H C 0.069 175.399 175.328 0.004 0.000 1.058 9 H CA -0.148 55.898 56.048 -0.004 0.000 1.178 9 H CB 0.133 29.888 29.762 -0.012 0.000 1.340 9 H HN 0.059 nan 8.280 nan 0.000 0.591 10 L N 1.877 123.124 121.223 0.041 0.000 2.417 10 L HA 0.122 4.462 4.340 0.000 0.000 0.268 10 L C 0.175 177.042 176.870 -0.006 0.000 1.158 10 L CA 0.311 55.171 54.840 0.033 0.000 0.819 10 L CB 1.287 43.374 42.059 0.046 0.000 1.112 10 L HN 0.470 nan 8.230 nan 0.000 0.458 11 D N -0.008 120.402 120.400 0.017 0.000 2.583 11 D HA 0.361 5.001 4.640 0.000 0.000 0.248 11 D C 0.835 177.167 176.300 0.052 0.000 1.209 11 D CA -0.716 53.292 54.000 0.013 0.000 0.848 11 D CB 0.630 41.413 40.800 -0.028 0.000 1.431 11 D HN 0.285 nan 8.370 nan 0.000 0.436 12 I N 0.480 121.083 120.570 0.054 0.000 2.127 12 I HA -0.270 3.900 4.170 0.000 0.000 0.241 12 I C 2.507 178.677 176.117 0.087 0.000 1.075 12 I CA 1.862 63.204 61.300 0.070 0.000 1.334 12 I CB -0.512 37.524 38.000 0.061 0.000 1.040 12 I HN 0.658 nan 8.210 nan 0.000 0.405 13 A N 0.061 122.925 122.820 0.073 0.000 1.948 13 A HA -0.323 3.997 4.320 0.000 0.000 0.220 13 A C 2.325 179.989 177.584 0.132 0.000 1.177 13 A CA 2.125 54.213 52.037 0.086 0.000 0.636 13 A CB -0.826 18.206 19.000 0.053 0.000 0.815 13 A HN 0.578 nan 8.150 nan 0.000 0.449 14 Q N -0.377 119.492 119.800 0.115 0.000 2.061 14 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 14 Q C 1.980 178.184 176.000 0.340 0.000 0.984 14 Q CA 1.778 57.677 55.803 0.160 0.000 0.846 14 Q CB -0.237 28.576 28.738 0.125 0.000 0.902 14 Q HN 0.706 nan 8.270 nan 0.000 0.421 15 L N -0.187 121.204 121.223 0.280 0.000 2.109 15 L HA -0.128 4.212 4.340 0.000 0.000 0.207 15 L C 2.394 179.446 176.870 0.303 0.000 1.086 15 L CA 0.514 55.544 54.840 0.316 0.000 0.760 15 L CB -0.309 41.858 42.059 0.180 0.000 0.910 15 L HN 0.134 nan 8.230 nan 0.000 0.437 16 V N -1.113 118.932 119.914 0.218 0.000 2.490 16 V HA -0.283 3.837 4.120 0.000 0.000 0.250 16 V C 2.091 178.293 176.094 0.181 0.000 1.061 16 V CA 1.733 64.129 62.300 0.161 0.000 1.064 16 V CB -0.650 31.233 31.823 0.100 0.000 0.670 16 V HN 0.599 nan 8.190 nan 0.000 0.461 17 W N 0.197 121.515 121.300 0.030 0.000 2.335 17 W HA -0.229 4.431 4.660 0.000 0.000 0.311 17 W C 2.387 178.915 176.519 0.016 0.000 1.213 17 W CA 1.744 59.062 57.345 -0.046 0.000 1.274 17 W CB -0.410 28.983 29.460 -0.111 0.000 1.148 17 W HN 0.297 nan 8.180 nan 0.000 0.498 18 Y N 0.245 120.796 120.300 0.418 0.000 2.181 18 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 18 Y C 2.620 178.593 175.900 0.122 0.000 1.146 18 Y CA 2.148 60.413 58.100 0.275 0.000 1.164 18 Y CB -1.467 37.179 38.460 0.310 0.000 0.982 18 Y HN 0.038 nan 8.280 nan 0.000 0.515 19 A N -0.101 122.870 122.820 0.250 0.000 1.883 19 A HA -0.337 3.983 4.320 0.000 0.000 0.217 19 A C 2.172 179.770 177.584 0.023 0.000 1.186 19 A CA 2.079 54.191 52.037 0.125 0.000 0.624 19 A CB -0.989 18.070 19.000 0.097 0.000 0.822 19 A HN 0.507 nan 8.150 nan 0.000 0.444 20 Q N -1.286 118.463 119.800 -0.085 0.000 2.061 20 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 20 Q C 1.870 177.696 176.000 -0.289 0.000 0.984 20 Q CA 2.284 57.943 55.803 -0.241 0.000 0.846 20 Q CB -0.406 28.100 28.738 -0.387 0.000 0.902 20 Q HN 0.781 nan 8.270 nan 0.000 0.421 21 W N -0.417 120.689 121.300 -0.323 0.000 2.363 21 W HA -0.146 4.515 4.660 0.001 0.000 0.296 21 W C 1.948 178.422 176.519 -0.074 0.000 1.212 21 W CA 0.305 57.473 57.345 -0.296 0.000 1.260 21 W CB -0.159 29.068 29.460 -0.387 0.000 1.131 21 W HN 0.302 nan 8.180 nan 0.000 0.530 22 L N 0.035 121.407 121.223 0.249 0.000 2.017 22 L HA -0.199 4.141 4.340 0.000 0.000 0.208 22 L C 2.160 179.118 176.870 0.146 0.000 1.073 22 L CA 1.772 56.745 54.840 0.220 0.000 0.745 22 L CB -1.241 40.921 42.059 0.172 0.000 0.894 22 L HN -0.163 nan 8.230 nan 0.000 0.432 23 V N -0.178 119.769 119.914 0.055 0.000 2.255 23 V HA -0.345 3.776 4.120 0.000 0.000 0.247 23 V C 2.503 178.583 176.094 -0.024 0.000 1.051 23 V CA 2.334 64.635 62.300 0.002 0.000 1.018 23 V CB -0.502 31.290 31.823 -0.052 0.000 0.641 23 V HN 0.422 nan 8.190 nan 0.000 0.445 24 I N -1.536 118.967 120.570 -0.111 0.000 2.163 24 I HA -0.292 3.878 4.170 0.000 0.000 0.243 24 I C 2.400 178.410 176.117 -0.178 0.000 1.085 24 I CA 2.180 63.337 61.300 -0.239 0.000 1.347 24 I CB -0.332 37.389 38.000 -0.466 0.000 1.044 24 I HN 0.363 nan 8.210 nan 0.000 0.408 25 W N 0.581 121.963 121.300 0.136 0.000 2.402 25 W HA -0.168 4.492 4.660 0.001 0.000 0.286 25 W C 2.714 179.276 176.519 0.072 0.000 1.221 25 W CA 0.890 58.297 57.345 0.105 0.000 1.257 25 W CB -0.544 28.969 29.460 0.089 0.000 1.120 25 W HN 0.015 nan 8.180 nan 0.000 0.551 26 T N 0.306 115.019 114.554 0.266 0.000 2.674 26 T HA -0.203 4.148 4.350 0.000 0.000 0.265 26 T C 1.838 176.632 174.700 0.155 0.000 1.039 26 T CA 1.727 63.932 62.100 0.176 0.000 1.150 26 T CB -0.793 68.145 68.868 0.116 0.000 0.864 26 T HN -0.129 nan 8.240 nan 0.000 0.427 27 V N 1.305 121.286 119.914 0.112 0.000 2.287 27 V HA -0.166 3.954 4.120 0.000 0.000 0.248 27 V C 2.672 178.871 176.094 0.175 0.000 1.053 27 V CA 1.470 63.846 62.300 0.126 0.000 1.027 27 V CB -0.794 31.056 31.823 0.046 0.000 0.646 27 V HN 0.302 nan 8.190 nan 0.000 0.447 28 V N -0.307 119.691 119.914 0.139 0.000 2.261 28 V HA -0.245 3.875 4.120 0.000 0.000 0.246 28 V C 2.223 178.432 176.094 0.192 0.000 1.047 28 V CA 2.202 64.599 62.300 0.163 0.000 1.015 28 V CB -0.505 31.427 31.823 0.181 0.000 0.642 28 V HN 0.431 nan 8.190 nan 0.000 0.446 29 L N -1.285 120.085 121.223 0.245 0.000 2.209 29 L HA -0.014 4.326 4.340 0.000 0.000 0.207 29 L C 2.025 178.963 176.870 0.114 0.000 1.094 29 L CA 0.681 55.625 54.840 0.173 0.000 0.790 29 L CB -0.240 41.924 42.059 0.174 0.000 0.932 29 L HN 0.287 nan 8.230 nan 0.000 0.447 30 L N -2.304 119.001 121.223 0.136 0.000 2.554 30 L HA 0.031 4.371 4.340 0.000 0.000 0.225 30 L C 1.488 178.451 176.870 0.155 0.000 1.104 30 L CA 1.146 56.056 54.840 0.116 0.000 0.866 30 L CB -0.356 41.771 42.059 0.114 0.000 1.047 30 L HN 0.172 nan 8.230 nan 0.000 0.468 31 Y N -1.357 118.962 120.300 0.033 0.000 2.972 31 Y HA 0.178 4.728 4.550 0.000 0.000 0.229 31 Y C 1.997 177.907 175.900 0.017 0.000 0.980 31 Y CA 0.501 58.612 58.100 0.018 0.000 1.475 31 Y CB -0.044 38.424 38.460 0.013 0.000 1.459 31 Y HN -0.098 nan 8.280 nan 0.000 0.460 32 L N 0.477 121.624 121.223 -0.126 0.000 2.046 32 L HA -0.166 4.174 4.340 0.000 0.000 0.208 32 L C 2.336 179.113 176.870 -0.156 0.000 1.077 32 L CA 1.199 55.916 54.840 -0.205 0.000 0.747 32 L CB -0.429 41.630 42.059 -0.001 0.000 0.896 32 L HN 0.130 nan 8.230 nan 0.000 0.432 33 R N 0.095 120.558 120.500 -0.062 0.000 2.189 33 R HA -0.046 4.294 4.340 0.000 0.000 0.223 33 R C 2.251 178.488 176.300 -0.106 0.000 1.092 33 R CA 0.869 56.941 56.100 -0.047 0.000 0.989 33 R CB -0.380 29.927 30.300 0.011 0.000 0.876 33 R HN 0.426 nan 8.270 nan 0.000 0.457 34 R N 0.266 120.682 120.500 -0.139 0.000 2.093 34 R HA -0.015 4.325 4.340 0.000 0.000 0.224 34 R C 1.808 177.987 176.300 -0.201 0.000 1.101 34 R CA 0.613 56.616 56.100 -0.162 0.000 0.979 34 R CB 0.064 30.296 30.300 -0.113 0.000 0.877 34 R HN 0.115 nan 8.270 nan 0.000 0.441 35 E N 0.928 120.960 120.200 -0.279 0.000 2.153 35 E HA -0.159 4.191 4.350 0.000 0.000 0.194 35 E C 1.281 177.797 176.600 -0.139 0.000 0.988 35 E CA 1.000 57.253 56.400 -0.245 0.000 0.811 35 E CB -0.121 29.354 29.700 -0.376 0.000 0.746 35 E HN 0.297 nan 8.360 nan 0.000 0.466 36 D N 0.443 120.768 120.400 -0.126 0.000 2.309 36 D HA -0.115 4.525 4.640 0.000 0.000 0.212 36 D C 1.241 177.503 176.300 -0.063 0.000 0.968 36 D CA 0.648 54.611 54.000 -0.063 0.000 0.882 36 D CB -0.122 40.657 40.800 -0.036 0.000 0.918 36 D HN 0.140 nan 8.370 nan 0.000 0.503 37 R N 0.179 120.575 120.500 -0.173 0.000 2.388 37 R HA 0.231 4.571 4.340 0.000 0.000 0.247 37 R C 1.427 177.625 176.300 -0.170 0.000 0.931 37 R CA -0.152 55.739 56.100 -0.348 0.000 1.082 37 R CB 0.427 30.276 30.300 -0.753 0.000 1.135 37 R HN 0.037 nan 8.270 nan 0.000 0.525 38 R N 0.618 121.087 120.500 -0.052 0.000 2.323 38 R HA 0.044 4.385 4.340 0.000 0.000 0.198 38 R C -0.074 176.271 176.300 0.076 0.000 0.988 38 R CA 0.703 56.809 56.100 0.010 0.000 1.041 38 R CB 0.273 30.587 30.300 0.022 0.000 0.926 38 R HN 0.121 nan 8.270 nan 0.000 0.476 39 E N -0.610 119.659 120.200 0.115 0.000 2.293 39 E HA 0.278 4.628 4.350 0.000 0.000 0.270 39 E C 0.212 176.937 176.600 0.209 0.000 0.879 39 E CA -0.330 56.150 56.400 0.134 0.000 0.756 39 E CB 2.010 31.769 29.700 0.098 0.000 1.208 39 E HN 0.155 nan 8.360 nan 0.000 0.428 40 G N 1.631 110.518 108.800 0.145 0.000 2.176 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 40 G C -0.448 174.421 174.900 -0.051 0.000 0.979 40 G CA 0.203 45.339 45.100 0.059 0.000 0.641 40 G HN 0.361 nan 8.290 nan 0.000 0.530 41 Y N 1.316 121.617 120.300 0.002 0.000 2.487 41 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 41 Y C -1.508 174.389 175.900 -0.006 0.000 1.076 41 Y CA -2.116 55.982 58.100 -0.003 0.000 1.115 41 Y CB 1.518 39.977 38.460 -0.003 0.000 1.235 41 Y HN 0.022 nan 8.280 nan 0.000 0.468 42 P HA 0.192 nan 4.420 nan 0.000 0.274 42 P C -0.684 176.539 177.300 -0.128 0.000 1.231 42 P CA -0.252 62.888 63.100 0.068 0.000 0.790 42 P CB 1.018 32.748 31.700 0.050 0.000 0.951 43 L N 1.121 122.193 121.223 -0.253 0.000 2.473 43 L HA 0.251 4.591 4.340 0.000 0.000 0.268 43 L C 0.919 177.705 176.870 -0.140 0.000 1.215 43 L CA -0.486 54.181 54.840 -0.288 0.000 0.823 43 L CB 0.300 42.182 42.059 -0.296 0.000 1.099 43 L HN 0.256 nan 8.230 nan 0.000 0.483 44 V N -1.225 118.615 119.914 -0.124 0.000 2.815 44 V HA 0.686 4.806 4.120 0.000 0.000 0.314 44 V C -0.221 175.831 176.094 -0.070 0.000 1.064 44 V CA -0.582 61.670 62.300 -0.080 0.000 0.952 44 V CB 1.610 33.392 31.823 -0.069 0.000 1.020 44 V HN 0.963 nan 8.190 nan 0.000 0.439 62 L N 3.694 124.883 121.223 -0.057 0.000 2.292 62 L HA 0.580 4.920 4.340 0.000 0.000 0.284 62 L C -1.860 174.983 176.870 -0.045 0.000 1.065 62 L CA -2.019 52.765 54.840 -0.094 0.000 0.806 62 L CB 0.552 42.570 42.059 -0.068 0.000 1.175 62 L HN 0.111 nan 8.230 nan 0.000 0.431 63 P HA 0.050 nan 4.420 nan 0.000 0.274 63 P C -0.985 176.347 177.300 0.052 0.000 1.246 63 P CA -0.364 62.741 63.100 0.008 0.000 0.795 63 P CB 0.600 32.288 31.700 -0.021 0.000 1.006 64 Y N 1.820 122.103 120.300 -0.029 0.000 2.511 64 Y HA 0.162 4.712 4.550 0.000 0.000 0.332 64 Y C -1.655 174.225 175.900 -0.033 0.000 1.177 64 Y CA -1.257 56.829 58.100 -0.024 0.000 1.422 64 Y CB -0.345 38.103 38.460 -0.019 0.000 1.271 64 Y HN 0.331 nan 8.280 nan 0.000 0.550 65 P HA -0.012 nan 4.420 nan 0.000 0.266 65 P C -1.485 175.835 177.300 0.032 0.000 1.193 65 P CA 0.028 63.084 63.100 -0.075 0.000 0.770 65 P CB 0.422 32.018 31.700 -0.173 0.000 0.836 66 K N 1.346 121.727 120.400 -0.031 0.000 2.206 66 K HA 0.432 4.752 4.320 0.000 0.000 0.264 66 K C -0.916 175.563 176.600 -0.203 0.000 0.967 66 K CA -0.379 55.826 56.287 -0.138 0.000 0.844 66 K CB 0.713 33.076 32.500 -0.228 0.000 1.099 66 K HN 0.334 nan 8.250 nan 0.000 0.441 67 T N 4.295 118.711 114.554 -0.229 0.000 2.797 67 T HA 0.431 4.781 4.350 0.000 0.000 0.279 67 T C -0.977 173.569 174.700 -0.258 0.000 0.991 67 T CA -0.394 61.620 62.100 -0.143 0.000 0.979 67 T CB 0.257 69.108 68.868 -0.028 0.000 0.943 67 T HN 0.299 nan 8.240 nan 0.000 0.444 68 F N 1.602 121.572 119.950 0.034 0.000 2.443 68 F HA 0.503 5.030 4.527 0.000 0.000 0.335 68 F C 0.201 176.015 175.800 0.023 0.000 1.104 68 F CA -1.079 56.938 58.000 0.027 0.000 1.013 68 F CB 1.323 40.339 39.000 0.026 0.000 1.136 68 F HN 0.174 nan 8.300 nan 0.000 0.470 69 V N 5.331 125.365 119.914 0.200 0.000 2.385 69 V HA 0.221 4.341 4.120 0.000 0.000 0.269 69 V C 0.258 176.413 176.094 0.100 0.000 1.043 69 V CA -0.610 61.760 62.300 0.116 0.000 0.906 69 V CB 0.746 32.612 31.823 0.071 0.000 0.995 69 V HN 0.536 nan 8.190 nan 0.000 0.467 70 L N 7.535 128.804 121.223 0.076 0.000 2.436 70 L HA 0.273 4.614 4.340 0.000 0.000 0.265 70 L C -0.840 176.018 176.870 -0.019 0.000 1.168 70 L CA -1.389 53.476 54.840 0.042 0.000 0.815 70 L CB 0.643 42.738 42.059 0.059 0.000 1.109 70 L HN 0.445 nan 8.230 nan 0.000 0.462 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.608 177.644 177.300 -0.439 0.000 1.148 71 P CA 1.503 64.421 63.100 -0.303 0.000 0.822 71 P CB 0.113 31.545 31.700 -0.446 0.000 0.784 72 H N -1.343 117.744 119.070 0.029 0.000 2.475 72 H HA 0.501 5.057 4.556 -0.000 0.000 0.276 72 H C 0.877 176.222 175.328 0.028 0.000 1.126 72 H CA 0.438 56.503 56.048 0.027 0.000 1.023 72 H CB 0.257 30.034 29.762 0.026 0.000 1.669 72 H HN 0.120 nan 8.280 nan 0.000 0.573 73 G N -0.187 108.666 108.800 0.089 0.000 2.617 73 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 73 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 73 G C 0.059 175.001 174.900 0.069 0.000 1.214 73 G CA -0.356 44.787 45.100 0.072 0.000 0.796 73 G HN 0.770 nan 8.290 nan 0.000 0.654 74 G N -0.868 107.967 108.800 0.058 0.000 2.795 74 G HA2 0.499 4.459 3.960 0.000 0.000 0.664 74 G HA3 0.499 4.459 3.960 0.000 0.000 0.664 74 G C 0.310 175.250 174.900 0.066 0.000 1.381 74 G CA 0.717 45.852 45.100 0.058 0.000 0.853 74 G HN 2.995 nan 8.290 nan 0.000 0.545 75 T N -3.401 111.195 114.554 0.070 0.000 2.887 75 T HA 0.858 5.208 4.350 0.000 0.000 0.292 75 T C -0.624 174.136 174.700 0.100 0.000 1.087 75 T CA -0.100 62.054 62.100 0.090 0.000 1.009 75 T CB 2.177 71.091 68.868 0.077 0.000 1.203 75 T HN 2.210 nan 8.240 nan 0.000 0.518 76 V N 0.273 120.271 119.914 0.141 0.000 2.841 76 V HA 0.728 4.848 4.120 0.000 0.000 0.310 76 V C -1.084 175.111 176.094 0.169 0.000 1.090 76 V CA -0.344 62.042 62.300 0.144 0.000 0.930 76 V CB 2.455 34.366 31.823 0.146 0.000 1.014 76 V HN 1.241 nan 8.190 nan 0.000 0.425 77 T N 5.349 119.974 114.554 0.118 0.000 2.792 77 T HA 0.610 4.960 4.350 0.000 0.000 0.280 77 T C -0.533 174.227 174.700 0.101 0.000 0.990 77 T CA -0.297 61.855 62.100 0.086 0.000 0.960 77 T CB 1.372 70.261 68.868 0.035 0.000 0.939 77 T HN 1.007 nan 8.240 nan 0.000 0.439 78 V N 1.969 121.953 119.914 0.116 0.000 2.630 78 V HA 0.798 4.918 4.120 0.000 0.000 0.305 78 V C -2.587 173.547 176.094 0.066 0.000 1.046 78 V CA -2.849 59.523 62.300 0.121 0.000 0.934 78 V CB 1.173 33.118 31.823 0.204 0.000 1.003 78 V HN 0.591 nan 8.190 nan 0.000 0.451 79 P HA 0.234 nan 4.420 nan 0.000 0.275 79 P C -0.360 176.975 177.300 0.059 0.000 1.228 79 P CA -0.458 62.686 63.100 0.072 0.000 0.786 79 P CB 0.535 32.279 31.700 0.074 0.000 0.927 80 R N 2.730 123.267 120.500 0.062 0.000 2.538 80 R HA 0.124 4.464 4.340 0.000 0.000 0.282 80 R C -0.343 175.979 176.300 0.037 0.000 1.009 80 R CA 0.075 56.206 56.100 0.051 0.000 1.063 80 R CB 0.152 30.482 30.300 0.051 0.000 0.945 80 R HN 0.283 nan 8.270 nan 0.000 0.414 81 R N 3.539 124.057 120.500 0.030 0.000 2.387 81 R HA 0.360 4.700 4.340 0.000 0.000 0.314 81 R C -0.342 175.971 176.300 0.021 0.000 0.958 81 R CA -0.976 55.136 56.100 0.020 0.000 0.846 81 R CB 1.253 31.561 30.300 0.013 0.000 1.147 81 R HN 0.587 nan 8.270 nan 0.000 0.447 82 R N 2.759 123.269 120.500 0.018 0.000 2.407 82 R HA 0.298 4.638 4.340 0.000 0.000 0.303 82 R C -1.496 174.813 176.300 0.016 0.000 0.981 82 R CA -1.829 54.283 56.100 0.020 0.000 0.905 82 R CB 0.961 31.274 30.300 0.021 0.000 1.099 82 R HN 0.329 nan 8.270 nan 0.000 0.459 83 P HA -0.009 nan 4.420 nan 0.000 0.230 83 P C 0.109 177.416 177.300 0.012 0.000 1.158 83 P CA 0.986 64.094 63.100 0.014 0.000 0.769 83 P CB 0.442 32.151 31.700 0.015 0.000 0.807 84 E N -1.295 118.913 120.200 0.014 0.000 2.339 84 E HA 0.654 5.005 4.350 0.000 0.000 0.262 84 E C -0.668 175.936 176.600 0.007 0.000 0.934 84 E CA -0.748 55.659 56.400 0.012 0.000 0.802 84 E CB 1.355 31.066 29.700 0.018 0.000 1.275 84 E HN -0.124 nan 8.360 nan 0.000 0.427 85 T N -0.160 114.396 114.554 0.003 0.000 2.971 85 T HA 0.538 4.888 4.350 0.000 0.000 0.304 85 T C -0.746 173.950 174.700 -0.008 0.000 1.038 85 T CA -0.520 61.577 62.100 -0.005 0.000 1.007 85 T CB 0.957 69.819 68.868 -0.009 0.000 1.055 85 T HN 0.632 nan 8.240 nan 0.000 0.451 86 R N 2.917 123.405 120.500 -0.020 0.000 2.459 86 R HA 0.423 4.763 4.340 0.000 0.000 0.281 86 R C -0.078 176.203 176.300 -0.031 0.000 1.050 86 R CA -0.508 55.578 56.100 -0.025 0.000 1.055 86 R CB 0.765 31.031 30.300 -0.057 0.000 1.045 86 R HN 0.683 nan 8.270 nan 0.000 0.495 87 E N 3.914 124.101 120.200 -0.022 0.000 2.227 87 E HA 0.168 4.518 4.350 0.000 0.000 0.282 87 E C -0.986 175.595 176.600 -0.031 0.000 1.015 87 E CA -0.474 55.912 56.400 -0.023 0.000 0.823 87 E CB 0.850 30.542 29.700 -0.014 0.000 1.081 87 E HN 0.467 nan 8.360 nan 0.000 0.396 88 L N 5.202 126.405 121.223 -0.034 0.000 2.265 88 L HA 0.306 4.647 4.340 0.000 0.000 0.289 88 L C 0.269 177.120 176.870 -0.032 0.000 1.033 88 L CA -0.509 54.308 54.840 -0.038 0.000 0.814 88 L CB 1.133 43.167 42.059 -0.040 0.000 1.203 88 L HN 0.422 nan 8.230 nan 0.000 0.423 89 K N 6.051 126.430 120.400 -0.035 0.000 2.480 89 K HA 0.383 4.703 4.320 0.000 0.000 0.241 89 K C -0.875 175.700 176.600 -0.042 0.000 1.261 89 K CA 0.043 56.307 56.287 -0.038 0.000 1.193 89 K CB -0.063 32.411 32.500 -0.042 0.000 1.598 89 K HN 0.480 nan 8.250 nan 0.000 0.278 90 L N 0.785 121.989 121.223 -0.031 0.000 2.408 90 L HA 0.557 4.897 4.340 0.000 0.000 0.268 90 L C -0.665 176.195 176.870 -0.017 0.000 0.986 90 L CA -0.911 53.915 54.840 -0.023 0.000 0.820 90 L CB 2.084 44.134 42.059 -0.015 0.000 1.303 90 L HN 0.243 nan 8.230 nan 0.000 0.411 91 A N 2.346 125.159 122.820 -0.012 0.000 2.350 91 A HA 0.629 4.949 4.320 0.000 0.000 0.324 91 A C -0.715 176.871 177.584 0.003 0.000 1.118 91 A CA -0.621 51.413 52.037 -0.006 0.000 0.783 91 A CB 1.350 20.346 19.000 -0.008 0.000 1.236 91 A HN 0.725 nan 8.150 nan 0.000 0.457 92 Q N 1.047 120.851 119.800 0.006 0.000 2.364 92 Q HA 0.255 4.595 4.340 0.000 0.000 0.267 92 Q C 0.654 176.665 176.000 0.018 0.000 0.999 92 Q CA 0.381 56.194 55.803 0.016 0.000 0.886 92 Q CB 0.202 28.950 28.738 0.017 0.000 1.243 92 Q HN 0.763 nan 8.270 nan 0.000 0.415 93 T N -1.386 113.184 114.554 0.026 0.000 3.014 93 T HA -0.000 4.350 4.350 0.000 0.000 0.263 93 T C 0.194 174.911 174.700 0.028 0.000 1.078 93 T CA 0.877 62.992 62.100 0.024 0.000 1.135 93 T CB -0.079 68.804 68.868 0.024 0.000 0.895 93 T HN 0.859 nan 8.240 nan 0.000 0.480 94 D N -1.114 119.311 120.400 0.041 0.000 2.779 94 D HA 0.290 4.930 4.640 0.000 0.000 0.331 94 D C 0.498 176.838 176.300 0.067 0.000 1.331 94 D CA -0.382 53.648 54.000 0.050 0.000 0.866 94 D CB 0.896 41.729 40.800 0.054 0.000 1.409 94 D HN 0.104 nan 8.370 nan 0.000 0.486 95 G N -0.658 108.187 108.800 0.075 0.000 3.088 95 G HA2 0.165 4.125 3.960 0.000 0.000 0.217 95 G HA3 0.165 4.125 3.960 0.000 0.000 0.217 95 G C 0.095 175.045 174.900 0.084 0.000 1.159 95 G CA -0.368 44.769 45.100 0.061 0.000 0.760 95 G HN 0.327 nan 8.290 nan 0.000 0.550 96 F N 1.580 121.527 119.950 -0.005 0.000 2.518 96 F HA 0.412 4.939 4.527 0.000 0.000 0.359 96 F C 1.556 177.352 175.800 -0.007 0.000 1.118 96 F CA 0.319 58.316 58.000 -0.006 0.000 1.287 96 F CB 0.977 39.974 39.000 -0.005 0.000 1.132 96 F HN 0.231 nan 8.300 nan 0.000 0.587 97 E N 3.530 123.246 120.200 -0.807 0.000 2.169 97 E HA -0.187 4.163 4.350 0.000 0.000 0.202 97 E C 1.663 178.179 176.600 -0.140 0.000 1.016 97 E CA 1.679 57.759 56.400 -0.533 0.000 0.817 97 E CB -1.250 28.006 29.700 -0.739 0.000 0.736 97 E HN 0.934 nan 8.360 nan 0.000 0.462 98 G N -1.380 107.574 108.800 0.258 0.000 3.735 98 G HA2 0.519 4.480 3.960 0.000 0.000 0.283 98 G HA3 0.519 4.480 3.960 0.000 0.000 0.283 98 G C 0.562 175.691 174.900 0.382 0.000 1.007 98 G CA 0.574 45.948 45.100 0.457 0.000 0.821 98 G HN 0.812 nan 8.290 nan 0.000 0.505 99 A N 1.566 124.624 122.820 0.396 0.000 2.483 99 A HA 0.574 4.895 4.320 0.000 0.000 0.238 99 A C -1.552 176.093 177.584 0.102 0.000 1.070 99 A CA -0.649 51.495 52.037 0.178 0.000 0.770 99 A CB 0.202 19.299 19.000 0.161 0.000 1.008 99 A HN 0.232 nan 8.150 nan 0.000 0.497 100 P HA 0.424 nan 4.420 nan 0.000 0.274 100 P C -0.734 176.590 177.300 0.040 0.000 1.237 100 P CA -0.199 62.927 63.100 0.044 0.000 0.793 100 P CB 0.613 32.331 31.700 0.030 0.000 0.977 101 L N 0.604 121.848 121.223 0.036 0.000 2.358 101 L HA 0.508 4.848 4.340 0.000 0.000 0.268 101 L C 0.666 177.556 176.870 0.034 0.000 1.032 101 L CA -0.676 54.181 54.840 0.029 0.000 0.805 101 L CB 0.938 43.009 42.059 0.020 0.000 1.253 101 L HN 0.409 nan 8.230 nan 0.000 0.452 102 Q N 1.109 120.922 119.800 0.022 0.000 2.347 102 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 102 Q C -2.560 173.433 176.000 -0.011 0.000 1.064 102 Q CA -1.902 53.913 55.803 0.020 0.000 0.800 102 Q CB 2.753 31.500 28.738 0.015 0.000 1.304 102 Q HN 0.206 nan 8.270 nan 0.000 0.438 103 P HA -0.024 nan 4.420 nan 0.000 0.266 103 P C -0.001 177.252 177.300 -0.079 0.000 1.195 103 P CA 0.301 63.339 63.100 -0.103 0.000 0.768 103 P CB 0.742 32.302 31.700 -0.234 0.000 0.838 104 T N -0.808 113.704 114.554 -0.071 0.000 3.040 104 T HA 0.377 4.727 4.350 0.000 0.000 0.250 104 T C 0.876 175.540 174.700 -0.061 0.000 1.058 104 T CA 0.350 62.418 62.100 -0.054 0.000 0.988 104 T CB -0.026 68.819 68.868 -0.038 0.000 0.993 104 T HN 0.441 nan 8.240 nan 0.000 0.519 105 G N 1.252 110.002 108.800 -0.083 0.000 3.214 105 G HA2 0.420 4.380 3.960 0.000 0.000 0.188 105 G HA3 0.420 4.380 3.960 0.000 0.000 0.188 105 G C -1.321 173.507 174.900 -0.121 0.000 1.126 105 G CA -0.762 44.289 45.100 -0.082 0.000 0.796 105 G HN 0.224 nan 8.290 nan 0.000 0.631 106 N N 1.771 120.404 118.700 -0.112 0.000 2.402 106 N HA 0.267 5.007 4.740 0.000 0.000 0.252 106 N C -1.308 174.086 175.510 -0.194 0.000 1.118 106 N CA -2.055 50.908 53.050 -0.145 0.000 0.945 106 N CB 1.831 40.265 38.487 -0.089 0.000 1.147 106 N HN -0.027 nan 8.380 nan 0.000 0.495 107 P HA -0.114 nan 4.420 nan 0.000 0.220 107 P C 1.534 178.687 177.300 -0.245 0.000 1.148 107 P CA 0.898 63.756 63.100 -0.403 0.000 0.803 107 P CB 0.536 31.626 31.700 -1.017 0.000 0.782 108 L N -0.108 120.961 121.223 -0.257 0.000 2.005 108 L HA -0.117 4.223 4.340 0.000 0.000 0.207 108 L C 2.810 179.645 176.870 -0.058 0.000 1.072 108 L CA 1.732 56.397 54.840 -0.291 0.000 0.744 108 L CB -1.358 40.366 42.059 -0.559 0.000 0.895 108 L HN -0.073 nan 8.230 nan 0.000 0.433 109 V N -2.985 116.931 119.914 0.005 0.000 2.453 109 V HA -0.152 3.968 4.120 0.000 0.000 0.247 109 V C 1.721 177.845 176.094 0.049 0.000 1.048 109 V CA 1.720 64.066 62.300 0.076 0.000 1.049 109 V CB -0.638 31.212 31.823 0.046 0.000 0.672 109 V HN 0.306 nan 8.190 nan 0.000 0.457 110 D N 1.426 121.825 120.400 -0.002 0.000 2.348 110 D HA 0.222 4.862 4.640 0.000 0.000 0.216 110 D C 1.312 177.629 176.300 0.029 0.000 0.970 110 D CA 1.218 55.219 54.000 0.001 0.000 0.889 110 D CB -0.226 40.547 40.800 -0.045 0.000 0.912 110 D HN 0.973 nan 8.370 nan 0.000 0.524 111 A N -0.076 122.775 122.820 0.051 0.000 2.416 111 A HA -0.060 4.260 4.320 0.000 0.000 0.293 111 A C 0.427 178.021 177.584 0.017 0.000 1.452 111 A CA 0.704 52.799 52.037 0.098 0.000 0.738 111 A CB -2.144 17.034 19.000 0.296 0.000 1.123 111 A HN 0.374 nan 8.150 nan 0.000 0.389 112 V N -2.190 117.728 119.914 0.006 0.000 3.074 112 V HA 1.014 5.134 4.120 0.000 0.000 0.314 112 V C 1.422 177.572 176.094 0.094 0.000 1.117 112 V CA 0.081 62.386 62.300 0.009 0.000 1.014 112 V CB 1.177 32.985 31.823 -0.024 0.000 1.057 112 V HN 2.689 nan 8.190 nan 0.000 0.438 113 G N 2.087 110.944 108.800 0.094 0.000 2.566 113 G HA2 -0.201 3.759 3.960 0.000 0.000 0.280 113 G HA3 -0.201 3.759 3.960 0.000 0.000 0.280 113 G C -1.144 173.819 174.900 0.106 0.000 1.225 113 G CA 0.366 45.550 45.100 0.139 0.000 0.966 113 G HN 0.992 nan 8.290 nan 0.000 0.560 114 P HA 0.215 nan 4.420 nan 0.000 0.239 114 P C 1.054 178.404 177.300 0.084 0.000 1.184 114 P CA 1.778 64.906 63.100 0.047 0.000 0.760 114 P CB -0.144 31.531 31.700 -0.042 0.000 0.884 115 A N -0.764 122.134 122.820 0.129 0.000 2.307 115 A HA 0.224 4.544 4.320 0.000 0.000 0.218 115 A C 0.970 178.629 177.584 0.126 0.000 1.228 115 A CA 0.018 52.113 52.037 0.097 0.000 0.857 115 A CB -0.455 18.580 19.000 0.059 0.000 0.897 115 A HN 0.093 nan 8.150 nan 0.000 0.495 116 S N 0.336 116.095 115.700 0.098 0.000 2.565 116 S HA 0.511 4.981 4.470 0.000 0.000 0.276 116 S C -0.343 174.322 174.600 0.109 0.000 1.326 116 S CA -0.260 57.963 58.200 0.038 0.000 1.045 116 S CB 0.249 63.438 63.200 -0.018 0.000 0.918 116 S HN 0.529 nan 8.310 nan 0.000 0.505 117 Y N -0.218 120.109 120.300 0.044 0.000 2.587 117 Y HA 0.875 5.425 4.550 0.000 0.000 0.337 117 Y C -0.249 175.674 175.900 0.039 0.000 1.065 117 Y CA -1.775 56.354 58.100 0.048 0.000 1.126 117 Y CB 0.420 38.909 38.460 0.049 0.000 1.279 117 Y HN 0.610 nan 8.280 nan 0.000 0.489 118 A N 0.875 123.800 122.820 0.174 0.000 2.295 118 A HA 0.422 4.742 4.320 0.000 0.000 0.318 118 A C -0.119 177.581 177.584 0.193 0.000 1.134 118 A CA -0.880 51.208 52.037 0.085 0.000 0.827 118 A CB 0.338 19.389 19.000 0.084 0.000 1.136 118 A HN 0.767 nan 8.150 nan 0.000 0.493 119 E N 1.997 122.256 120.200 0.098 0.000 2.676 119 E HA 0.031 4.381 4.350 0.000 0.000 0.318 119 E C 0.023 176.688 176.600 0.110 0.000 1.514 119 E CA 0.128 56.605 56.400 0.129 0.000 1.667 119 E CB -0.370 29.368 29.700 0.063 0.000 1.336 119 E HN 0.453 nan 8.360 nan 0.000 0.492 120 R N 0.257 120.832 120.500 0.125 0.000 2.801 120 R HA 0.312 4.652 4.340 0.000 0.000 0.273 120 R C 0.545 176.888 176.300 0.072 0.000 1.080 120 R CA -0.285 55.867 56.100 0.088 0.000 1.197 120 R CB 0.408 30.760 30.300 0.086 0.000 1.109 120 R HN 0.179 nan 8.270 nan 0.000 0.535 121 A N 1.491 124.345 122.820 0.057 0.000 2.531 121 A HA -0.040 4.280 4.320 0.000 0.000 0.236 121 A C 0.196 177.805 177.584 0.041 0.000 1.062 121 A CA 0.044 52.110 52.037 0.048 0.000 0.760 121 A CB 0.167 19.194 19.000 0.045 0.000 0.995 121 A HN 0.613 nan 8.150 nan 0.000 0.501 122 E N 1.252 121.472 120.200 0.034 0.000 2.261 122 E HA 0.234 4.584 4.350 0.000 0.000 0.308 122 E C -0.293 176.319 176.600 0.021 0.000 1.400 122 E CA 0.121 56.534 56.400 0.022 0.000 1.542 122 E CB -0.303 29.408 29.700 0.018 0.000 1.369 122 E HN 0.589 nan 8.360 nan 0.000 0.493 123 V N -2.227 117.702 119.914 0.025 0.000 2.876 123 V HA 0.465 4.585 4.120 0.000 0.000 0.312 123 V C 0.069 176.179 176.094 0.026 0.000 1.085 123 V CA -1.071 61.243 62.300 0.025 0.000 0.945 123 V CB 2.047 33.889 31.823 0.030 0.000 1.017 123 V HN -0.106 nan 8.190 nan 0.000 0.428 124 V N 3.272 123.200 119.914 0.022 0.000 2.521 124 V HA 0.166 4.286 4.120 0.000 0.000 0.286 124 V C 0.583 176.695 176.094 0.029 0.000 1.034 124 V CA 0.290 62.608 62.300 0.029 0.000 1.045 124 V CB 0.595 32.431 31.823 0.023 0.000 0.974 124 V HN 1.073 nan 8.190 nan 0.000 0.480 125 D N 3.725 124.154 120.400 0.048 0.000 2.488 125 D HA 0.366 5.006 4.640 0.000 0.000 0.238 125 D C 0.170 176.491 176.300 0.035 0.000 1.138 125 D CA 0.479 54.512 54.000 0.054 0.000 0.873 125 D CB 1.204 42.050 40.800 0.076 0.000 1.183 125 D HN 0.785 nan 8.370 nan 0.000 0.458 126 A N 2.440 125.276 122.820 0.025 0.000 2.311 126 A HA 0.646 4.966 4.320 0.000 0.000 0.334 126 A C 0.417 178.031 177.584 0.049 0.000 1.139 126 A CA -0.513 51.501 52.037 -0.038 0.000 0.830 126 A CB 0.891 19.725 19.000 -0.278 0.000 1.234 126 A HN 0.623 nan 8.150 nan 0.000 0.483 127 T N -1.540 113.032 114.554 0.030 0.000 2.788 127 T HA 0.279 4.629 4.350 0.000 0.000 0.280 127 T C 1.125 175.930 174.700 0.176 0.000 0.984 127 T CA 0.226 62.380 62.100 0.091 0.000 0.972 127 T CB 0.850 69.762 68.868 0.074 0.000 1.039 127 T HN 1.124 nan 8.240 nan 0.000 0.530 128 V N 1.246 121.261 119.914 0.169 0.000 2.568 128 V HA -0.111 4.009 4.120 0.000 0.000 0.253 128 V C 1.792 178.025 176.094 0.231 0.000 1.072 128 V CA 2.507 64.919 62.300 0.188 0.000 1.084 128 V CB -1.033 30.847 31.823 0.095 0.000 0.676 128 V HN 1.018 nan 8.190 nan 0.000 0.469 129 D N -1.065 119.428 120.400 0.154 0.000 2.328 129 D HA 0.213 4.853 4.640 0.000 0.000 0.221 129 D C 1.419 177.761 176.300 0.070 0.000 1.072 129 D CA 0.810 54.880 54.000 0.117 0.000 0.850 129 D CB 0.112 40.958 40.800 0.077 0.000 0.922 129 D HN 0.625 nan 8.370 nan 0.000 0.516 130 G N 0.406 109.201 108.800 -0.008 0.000 2.141 130 G HA2 -0.273 3.688 3.960 0.000 0.000 0.231 130 G HA3 -0.273 3.688 3.960 0.000 0.000 0.231 130 G C 0.097 174.905 174.900 -0.154 0.000 0.984 130 G CA 0.007 44.966 45.100 -0.236 0.000 0.660 130 G HN 0.445 nan 8.290 nan 0.000 0.525 131 K N 0.232 120.589 120.400 -0.073 0.000 2.109 131 K HA 0.735 5.055 4.320 0.000 0.000 0.243 131 K C 0.812 177.383 176.600 -0.048 0.000 1.006 131 K CA -0.212 56.048 56.287 -0.045 0.000 0.917 131 K CB 1.114 33.608 32.500 -0.010 0.000 1.081 131 K HN 0.575 nan 8.250 nan 0.000 0.468 132 A N 1.683 124.482 122.820 -0.035 0.000 2.548 132 A HA -0.045 4.276 4.320 0.000 0.000 0.247 132 A C 1.142 178.723 177.584 -0.005 0.000 1.067 132 A CA 0.273 52.301 52.037 -0.016 0.000 0.757 132 A CB 0.080 19.074 19.000 -0.010 0.000 0.996 132 A HN 0.890 nan 8.150 nan 0.000 0.504 133 K N 2.334 122.748 120.400 0.024 0.000 2.044 133 K HA 0.003 4.323 4.320 0.000 0.000 0.204 133 K C 0.108 176.734 176.600 0.044 0.000 1.049 133 K CA 0.899 57.209 56.287 0.038 0.000 0.945 133 K CB -0.020 32.520 32.500 0.067 0.000 0.724 133 K HN 0.673 nan 8.250 nan 0.000 0.440 134 I N 3.687 124.326 120.570 0.115 0.000 2.306 134 I HA 0.183 4.353 4.170 0.000 0.000 0.288 134 I C -0.326 175.935 176.117 0.241 0.000 1.036 134 I CA -0.703 60.728 61.300 0.219 0.000 1.221 134 I CB 0.835 39.041 38.000 0.345 0.000 1.385 134 I HN -0.035 nan 8.210 nan 0.000 0.472 135 V N 5.489 125.421 119.914 0.030 0.000 2.971 135 V HA 0.705 4.825 4.120 0.000 0.000 0.309 135 V C -2.786 172.930 176.094 -0.629 0.000 1.130 135 V CA -2.115 59.972 62.300 -0.355 0.000 0.964 135 V CB 2.256 33.908 31.823 -0.285 0.000 1.029 135 V HN 0.402 nan 8.190 nan 0.000 0.427 136 P HA 0.274 nan 4.420 nan 0.000 0.272 136 P C 0.953 177.997 177.300 -0.428 0.000 1.230 136 P CA -0.204 62.291 63.100 -1.008 0.000 0.788 136 P CB 1.223 32.254 31.700 -1.116 0.000 0.949 137 L N 1.386 122.476 121.223 -0.222 0.000 2.265 137 L HA -0.163 4.177 4.340 0.000 0.000 0.215 137 L C 2.778 179.594 176.870 -0.090 0.000 1.117 137 L CA 1.363 56.155 54.840 -0.081 0.000 0.782 137 L CB -0.702 41.368 42.059 0.018 0.000 0.914 137 L HN 0.480 nan 8.230 nan 0.000 0.441 138 R N -0.507 119.912 120.500 -0.135 0.000 2.159 138 R HA -0.111 4.229 4.340 0.000 0.000 0.237 138 R C 1.781 178.016 176.300 -0.109 0.000 1.131 138 R CA 1.366 57.403 56.100 -0.105 0.000 0.982 138 R CB -0.679 29.557 30.300 -0.107 0.000 0.868 138 R HN 0.169 nan 8.270 nan 0.000 0.453 139 V N 1.287 121.103 119.914 -0.164 0.000 2.426 139 V HA 0.106 4.226 4.120 0.000 0.000 0.242 139 V C 1.480 177.520 176.094 -0.090 0.000 1.036 139 V CA 1.170 63.387 62.300 -0.138 0.000 1.044 139 V CB -0.139 31.562 31.823 -0.203 0.000 0.688 139 V HN 0.475 nan 8.190 nan 0.000 0.462 140 A N 1.095 123.851 122.820 -0.108 0.000 3.037 140 A HA 0.258 4.578 4.320 0.000 0.000 0.272 140 A C 1.560 179.203 177.584 0.097 0.000 1.723 140 A CA 0.534 52.555 52.037 -0.027 0.000 1.413 140 A CB -0.800 18.074 19.000 -0.210 0.000 1.112 140 A HN 0.588 nan 8.150 nan 0.000 0.606 141 T N -1.885 112.711 114.554 0.069 0.000 3.118 141 T HA -0.087 4.263 4.350 0.000 0.000 0.260 141 T C 0.747 175.491 174.700 0.074 0.000 1.139 141 T CA 1.040 63.174 62.100 0.057 0.000 1.085 141 T CB -0.249 68.632 68.868 0.021 0.000 0.934 141 T HN 0.605 nan 8.240 nan 0.000 0.518 142 D N -0.258 120.213 120.400 0.119 0.000 2.339 142 D HA 0.120 4.760 4.640 0.000 0.000 0.217 142 D C -0.068 176.184 176.300 -0.081 0.000 1.050 142 D CA -0.372 53.643 54.000 0.024 0.000 0.856 142 D CB -0.405 40.395 40.800 0.001 0.000 0.922 142 D HN 0.394 nan 8.370 nan 0.000 0.518 143 F N 1.228 121.142 119.950 -0.060 0.000 2.432 143 F HA 0.513 5.040 4.527 0.001 0.000 0.329 143 F C 0.957 176.757 175.800 -0.000 0.000 1.076 143 F CA -0.672 57.284 58.000 -0.073 0.000 1.018 143 F CB 1.886 40.824 39.000 -0.104 0.000 1.201 143 F HN -0.142 nan 8.300 nan 0.000 0.489 144 S N 0.936 116.739 115.700 0.171 0.000 2.671 144 S HA 0.726 5.196 4.470 0.000 0.000 0.277 144 S C -1.097 173.658 174.600 0.258 0.000 1.165 144 S CA -0.997 57.305 58.200 0.171 0.000 0.822 144 S CB 1.318 64.560 63.200 0.070 0.000 1.150 144 S HN 0.412 nan 8.310 nan 0.000 0.479 145 I N 1.699 122.407 120.570 0.230 0.000 2.396 145 I HA 0.525 4.695 4.170 0.000 0.000 0.292 145 I C 0.842 177.045 176.117 0.142 0.000 0.999 145 I CA -0.740 60.711 61.300 0.252 0.000 1.310 145 I CB 1.325 39.415 38.000 0.150 0.000 1.404 145 I HN 0.924 nan 8.210 nan 0.000 0.496 146 A N 4.505 127.408 122.820 0.138 0.000 2.540 146 A HA 0.098 4.418 4.320 0.000 0.000 0.239 146 A C 0.336 177.958 177.584 0.064 0.000 1.061 146 A CA -0.226 51.860 52.037 0.083 0.000 0.758 146 A CB -0.023 19.024 19.000 0.080 0.000 0.991 146 A HN 0.689 nan 8.150 nan 0.000 0.502 147 E N 0.612 120.838 120.200 0.044 0.000 2.465 147 E HA 0.378 4.728 4.350 0.000 0.000 0.260 147 E C 1.384 178.003 176.600 0.032 0.000 0.980 147 E CA 1.101 57.521 56.400 0.032 0.000 0.927 147 E CB 0.684 30.398 29.700 0.023 0.000 0.934 147 E HN 2.110 nan 8.360 nan 0.000 0.459 148 G N 2.761 111.578 108.800 0.027 0.000 2.307 148 G HA2 -0.192 3.769 3.960 0.000 0.000 0.210 148 G HA3 -0.192 3.769 3.960 0.000 0.000 0.210 148 G C -0.032 174.884 174.900 0.027 0.000 1.005 148 G CA -0.058 45.057 45.100 0.025 0.000 0.634 148 G HN 0.581 nan 8.290 nan 0.000 0.496 149 D N 0.570 120.991 120.400 0.035 0.000 2.229 149 D HA 0.544 5.184 4.640 0.000 0.000 0.249 149 D C 0.757 177.068 176.300 0.017 0.000 1.027 149 D CA -0.373 53.647 54.000 0.033 0.000 0.923 149 D CB 1.897 42.731 40.800 0.057 0.000 1.174 149 D HN 0.169 nan 8.370 nan 0.000 0.443 150 V N 1.786 121.702 119.914 0.004 0.000 2.599 150 V HA -0.053 4.067 4.120 0.000 0.000 0.300 150 V C 0.517 176.592 176.094 -0.031 0.000 1.034 150 V CA 0.192 62.485 62.300 -0.012 0.000 1.115 150 V CB 0.682 32.495 31.823 -0.017 0.000 0.934 150 V HN 0.435 nan 8.190 nan 0.000 0.485 151 D N 7.607 127.988 120.400 -0.032 0.000 2.339 151 D HA 0.240 4.880 4.640 0.000 0.000 0.241 151 D C -1.236 175.028 176.300 -0.060 0.000 1.183 151 D CA -1.968 51.998 54.000 -0.055 0.000 0.859 151 D CB 1.826 42.604 40.800 -0.037 0.000 1.067 151 D HN 0.307 nan 8.370 nan 0.000 0.484 152 P HA 0.017 nan 4.420 nan 0.000 0.236 152 P C 0.134 177.399 177.300 -0.058 0.000 1.177 152 P CA 0.005 63.063 63.100 -0.069 0.000 0.773 152 P CB 0.397 32.044 31.700 -0.087 0.000 0.878 153 R N 0.483 120.946 120.500 -0.062 0.000 2.502 153 R HA 0.280 4.620 4.340 0.000 0.000 0.292 153 R C 1.356 177.636 176.300 -0.033 0.000 0.998 153 R CA 1.053 57.126 56.100 -0.044 0.000 1.056 153 R CB -0.632 29.642 30.300 -0.043 0.000 0.939 153 R HN 0.217 nan 8.270 nan 0.000 0.411 154 G N 2.297 111.080 108.800 -0.029 0.000 2.179 154 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 154 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 154 G C 0.125 175.008 174.900 -0.028 0.000 0.977 154 G CA -0.311 44.773 45.100 -0.025 0.000 0.641 154 G HN 0.428 nan 8.290 nan 0.000 0.533 155 L N 1.934 123.138 121.223 -0.032 0.000 2.379 155 L HA 0.489 4.829 4.340 0.000 0.000 0.269 155 L C -1.584 175.263 176.870 -0.038 0.000 1.084 155 L CA -2.303 52.519 54.840 -0.031 0.000 0.802 155 L CB 1.248 43.289 42.059 -0.030 0.000 1.175 155 L HN -0.062 nan 8.230 nan 0.000 0.448 156 P HA 0.101 nan 4.420 nan 0.000 0.275 156 P C -0.846 176.420 177.300 -0.057 0.000 1.228 156 P CA -0.246 62.824 63.100 -0.050 0.000 0.786 156 P CB 1.305 32.982 31.700 -0.039 0.000 0.927 157 V N 3.831 123.690 119.914 -0.093 0.000 2.370 157 V HA 0.193 4.314 4.120 0.000 0.000 0.279 157 V C 0.428 176.465 176.094 -0.095 0.000 1.029 157 V CA -0.533 61.703 62.300 -0.106 0.000 0.870 157 V CB 1.592 33.290 31.823 -0.208 0.000 0.984 157 V HN 0.262 nan 8.190 nan 0.000 0.451 158 V N 4.879 124.780 119.914 -0.021 0.000 2.384 158 V HA 0.732 4.852 4.120 0.000 0.000 0.287 158 V C 0.587 176.730 176.094 0.082 0.000 1.020 158 V CA -0.363 61.946 62.300 0.015 0.000 0.850 158 V CB 1.391 33.226 31.823 0.020 0.000 0.987 158 V HN 0.998 nan 8.190 nan 0.000 0.436 159 A N 4.050 126.943 122.820 0.120 0.000 2.257 159 A HA 0.792 5.112 4.320 0.000 0.000 0.290 159 A C 1.639 179.313 177.584 0.150 0.000 1.201 159 A CA 0.286 52.460 52.037 0.228 0.000 0.863 159 A CB 0.342 19.544 19.000 0.336 0.000 1.256 159 A HN 1.200 nan 8.150 nan 0.000 0.506 160 A N -0.189 122.720 122.820 0.148 0.000 1.978 160 A HA -0.147 4.174 4.320 0.000 0.000 0.220 160 A C 1.286 178.915 177.584 0.075 0.000 1.170 160 A CA 2.122 54.219 52.037 0.099 0.000 0.636 160 A CB -0.742 18.308 19.000 0.084 0.000 0.810 160 A HN 0.835 nan 8.150 nan 0.000 0.448 161 D N -1.901 118.546 120.400 0.077 0.000 2.336 161 D HA 0.254 4.895 4.640 0.000 0.000 0.229 161 D C 1.135 177.466 176.300 0.051 0.000 1.061 161 D CA 0.779 54.814 54.000 0.058 0.000 0.875 161 D CB -0.799 40.035 40.800 0.057 0.000 0.904 161 D HN 0.795 nan 8.370 nan 0.000 0.525 162 G N -0.516 108.317 108.800 0.055 0.000 2.143 162 G HA2 -0.237 3.724 3.960 0.000 0.000 0.248 162 G HA3 -0.237 3.724 3.960 0.000 0.000 0.248 162 G C -0.004 174.916 174.900 0.035 0.000 0.991 162 G CA 0.298 45.423 45.100 0.041 0.000 0.689 162 G HN 0.397 nan 8.290 nan 0.000 0.522 163 V N 0.406 120.346 119.914 0.043 0.000 2.483 163 V HA 0.488 4.608 4.120 0.000 0.000 0.295 163 V C 0.645 176.750 176.094 0.017 0.000 1.035 163 V CA -0.731 61.587 62.300 0.030 0.000 0.896 163 V CB 1.916 33.762 31.823 0.037 0.000 0.986 163 V HN 0.427 nan 8.190 nan 0.000 0.447 164 E N 2.872 123.067 120.200 -0.007 0.000 2.324 164 E HA 0.338 4.688 4.350 0.000 0.000 0.271 164 E C 0.679 177.237 176.600 -0.070 0.000 1.028 164 E CA 0.245 56.621 56.400 -0.040 0.000 0.890 164 E CB 1.321 30.998 29.700 -0.038 0.000 1.004 164 E HN 0.817 nan 8.360 nan 0.000 0.431 165 A N 3.828 126.553 122.820 -0.158 0.000 2.169 165 A HA 0.409 4.729 4.320 0.000 0.000 0.210 165 A C 0.847 178.271 177.584 -0.267 0.000 1.168 165 A CA 0.868 52.753 52.037 -0.253 0.000 0.813 165 A CB 0.294 18.926 19.000 -0.614 0.000 0.861 165 A HN 0.791 nan 8.150 nan 0.000 0.481 166 G N -2.404 106.262 108.800 -0.225 0.000 2.344 166 G HA2 0.426 4.386 3.960 0.000 0.000 0.282 166 G HA3 0.426 4.386 3.960 0.000 0.000 0.282 166 G C -1.151 173.668 174.900 -0.135 0.000 1.281 166 G CA 0.087 45.086 45.100 -0.168 0.000 0.877 166 G HN 0.337 nan 8.290 nan 0.000 0.494 167 T N 0.149 114.643 114.554 -0.099 0.000 2.886 167 T HA 0.556 4.906 4.350 0.000 0.000 0.292 167 T C -0.058 174.610 174.700 -0.053 0.000 1.012 167 T CA -0.403 61.657 62.100 -0.068 0.000 0.982 167 T CB 1.914 70.754 68.868 -0.046 0.000 1.018 167 T HN 0.799 nan 8.240 nan 0.000 0.451 168 V N 2.911 122.798 119.914 -0.044 0.000 2.529 168 V HA 0.140 4.260 4.120 0.000 0.000 0.292 168 V C 1.476 177.562 176.094 -0.013 0.000 1.028 168 V CA 0.498 62.783 62.300 -0.025 0.000 1.074 168 V CB 1.054 32.859 31.823 -0.030 0.000 0.958 168 V HN 1.136 nan 8.190 nan 0.000 0.481 169 T N 2.037 116.598 114.554 0.011 0.000 3.018 169 T HA 0.132 4.482 4.350 0.000 0.000 0.246 169 T C 0.245 174.959 174.700 0.023 0.000 1.026 169 T CA 0.542 62.653 62.100 0.017 0.000 1.081 169 T CB 0.071 68.957 68.868 0.030 0.000 0.970 169 T HN 0.807 nan 8.240 nan 0.000 0.475 170 D N -0.833 119.600 120.400 0.056 0.000 2.671 170 D HA 0.458 5.098 4.640 0.000 0.000 0.273 170 D C -1.869 174.485 176.300 0.090 0.000 1.264 170 D CA -0.507 53.519 54.000 0.043 0.000 0.788 170 D CB 1.564 42.380 40.800 0.027 0.000 1.324 170 D HN 0.097 nan 8.370 nan 0.000 0.424 171 L N 0.769 122.001 121.223 0.015 0.000 2.334 171 L HA 0.569 4.910 4.340 0.000 0.000 0.276 171 L C -0.794 176.197 176.870 0.201 0.000 1.014 171 L CA -0.506 54.344 54.840 0.016 0.000 0.815 171 L CB 1.425 43.203 42.059 -0.469 0.000 1.268 171 L HN 0.257 nan 8.230 nan 0.000 0.428 172 W N 2.921 124.294 121.300 0.121 0.000 2.376 172 W HA 0.660 5.321 4.660 0.001 0.000 0.312 172 W C -0.339 176.346 176.519 0.276 0.000 1.060 172 W CA -0.590 56.865 57.345 0.184 0.000 1.221 172 W CB 1.548 31.138 29.460 0.217 0.000 1.281 172 W HN 0.129 nan 8.180 nan 0.000 0.456 173 V N 4.632 124.719 119.914 0.290 0.000 2.547 173 V HA 0.298 4.418 4.120 0.000 0.000 0.299 173 V C -0.514 175.565 176.094 -0.026 0.000 1.040 173 V CA -0.627 61.716 62.300 0.071 0.000 0.913 173 V CB 1.677 33.336 31.823 -0.273 0.000 0.992 173 V HN 0.395 nan 8.190 nan 0.000 0.449 174 D N 5.019 125.415 120.400 -0.005 0.000 2.339 174 D HA 0.228 4.868 4.640 0.000 0.000 0.241 174 D C 1.048 177.317 176.300 -0.053 0.000 1.183 174 D CA -0.047 53.975 54.000 0.036 0.000 0.859 174 D CB 0.964 41.854 40.800 0.150 0.000 1.067 174 D HN 0.531 nan 8.370 nan 0.000 0.484 175 R N 1.985 122.417 120.500 -0.114 0.000 2.236 175 R HA -0.002 4.338 4.340 0.000 0.000 0.208 175 R C 1.656 178.105 176.300 0.249 0.000 1.036 175 R CA 0.393 56.440 56.100 -0.088 0.000 1.001 175 R CB 0.259 30.480 30.300 -0.132 0.000 0.896 175 R HN 0.311 nan 8.270 nan 0.000 0.464 176 S N 0.681 116.485 115.700 0.173 0.000 2.425 176 S HA -0.011 4.460 4.470 0.000 0.000 0.225 176 S C 1.257 175.944 174.600 0.146 0.000 1.024 176 S CA 0.805 59.101 58.200 0.159 0.000 0.951 176 S CB 0.235 63.495 63.200 0.100 0.000 0.796 176 S HN 0.359 nan 8.310 nan 0.000 0.498 177 E N -0.208 120.095 120.200 0.172 0.000 2.511 177 E HA 0.160 4.511 4.350 0.000 0.000 0.209 177 E C -0.831 175.905 176.600 0.227 0.000 0.986 177 E CA -0.159 56.306 56.400 0.109 0.000 0.974 177 E CB 0.221 29.952 29.700 0.052 0.000 1.030 177 E HN 0.561 nan 8.360 nan 0.000 0.490 178 H N -0.395 118.755 119.070 0.132 0.000 2.750 178 H HA -0.231 4.324 4.556 -0.001 0.000 0.327 178 H C -1.331 174.051 175.328 0.091 0.000 1.199 178 H CA 0.316 56.461 56.048 0.162 0.000 1.149 178 H CB -1.540 28.310 29.762 0.146 0.000 1.543 178 H HN 0.251 nan 8.280 nan 0.000 0.427 179 Y N 0.697 120.954 120.300 -0.073 0.000 2.442 179 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 179 Y C -1.377 174.426 175.900 -0.161 0.000 1.100 179 Y CA -1.393 56.634 58.100 -0.121 0.000 1.034 179 Y CB 0.805 39.257 38.460 -0.013 0.000 1.285 179 Y HN 0.054 nan 8.280 nan 0.000 0.440 180 F N 5.683 125.421 119.950 -0.353 0.000 2.456 180 F HA 0.441 4.969 4.527 0.001 0.000 0.358 180 F C 1.245 176.790 175.800 -0.425 0.000 1.095 180 F CA 0.126 57.959 58.000 -0.277 0.000 1.216 180 F CB 1.097 39.978 39.000 -0.197 0.000 1.125 180 F HN 0.570 nan 8.300 nan 0.000 0.549 181 R N 1.523 122.037 120.500 0.024 0.000 2.342 181 R HA 0.194 4.534 4.340 0.000 0.000 0.204 181 R C -0.907 175.088 176.300 -0.507 0.000 0.882 181 R CA 0.172 56.138 56.100 -0.224 0.000 1.041 181 R CB 0.564 30.771 30.300 -0.154 0.000 1.188 181 R HN 0.531 nan 8.270 nan 0.000 0.598 182 Y N -0.025 120.338 120.300 0.105 0.000 2.562 182 Y HA 0.458 5.007 4.550 -0.000 0.000 0.345 182 Y C -0.391 175.539 175.900 0.050 0.000 1.045 182 Y CA -1.012 57.097 58.100 0.015 0.000 1.028 182 Y CB 1.590 39.964 38.460 -0.143 0.000 1.297 182 Y HN -0.252 nan 8.280 nan 0.000 0.463 183 L N 1.576 122.890 121.223 0.151 0.000 2.334 183 L HA 0.566 4.906 4.340 0.000 0.000 0.272 183 L C -0.387 176.551 176.870 0.114 0.000 1.020 183 L CA -0.831 54.080 54.840 0.118 0.000 0.812 183 L CB 1.956 44.037 42.059 0.035 0.000 1.264 183 L HN 0.645 nan 8.230 nan 0.000 0.439 184 E N 2.959 123.257 120.200 0.163 0.000 2.171 184 E HA 0.583 4.933 4.350 0.000 0.000 0.271 184 E C -1.558 175.093 176.600 0.085 0.000 0.916 184 E CA -0.727 55.752 56.400 0.131 0.000 0.774 184 E CB 1.710 31.595 29.700 0.308 0.000 1.128 184 E HN 0.496 nan 8.360 nan 0.000 0.403 185 L N 1.328 122.580 121.223 0.049 0.000 2.354 185 L HA 0.660 5.001 4.340 0.000 0.000 0.269 185 L C -0.269 176.600 176.870 -0.002 0.000 1.005 185 L CA -1.044 53.798 54.840 0.003 0.000 0.819 185 L CB 1.930 43.956 42.059 -0.055 0.000 1.311 185 L HN 0.424 nan 8.230 nan 0.000 0.423 186 S N 0.896 116.585 115.700 -0.019 0.000 2.548 186 S HA 0.549 5.019 4.470 0.000 0.000 0.277 186 S C -0.026 174.545 174.600 -0.050 0.000 1.315 186 S CA -0.728 57.459 58.200 -0.021 0.000 1.050 186 S CB 1.293 64.482 63.200 -0.019 0.000 0.918 186 S HN 0.511 nan 8.310 nan 0.000 0.497 187 V N 3.065 122.960 119.914 -0.032 0.000 2.364 187 V HA 0.522 4.642 4.120 0.000 0.000 0.272 187 V C 0.885 176.960 176.094 -0.032 0.000 1.036 187 V CA -0.670 61.607 62.300 -0.039 0.000 0.880 187 V CB 0.228 32.060 31.823 0.015 0.000 0.991 187 V HN 1.151 nan 8.190 nan 0.000 0.460 188 A N 4.282 127.071 122.820 -0.051 0.000 2.566 188 A HA 0.471 4.791 4.320 0.000 0.000 0.245 188 A C 1.569 179.145 177.584 -0.014 0.000 1.056 188 A CA 0.740 52.757 52.037 -0.034 0.000 0.757 188 A CB -0.498 18.477 19.000 -0.041 0.000 0.979 188 A HN 2.169 nan 8.150 nan 0.000 0.508 189 G N 1.418 110.212 108.800 -0.010 0.000 2.162 189 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 189 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 189 G C 0.745 175.644 174.900 -0.001 0.000 0.976 189 G CA 0.746 45.844 45.100 -0.003 0.000 0.655 189 G HN 1.319 nan 8.290 nan 0.000 0.533 190 S N -0.541 115.158 115.700 -0.002 0.000 2.733 190 S HA 0.565 5.035 4.470 0.000 0.000 0.247 190 S C 1.494 176.092 174.600 -0.004 0.000 1.043 190 S CA 1.217 59.417 58.200 -0.000 0.000 1.066 190 S CB 0.408 63.611 63.200 0.006 0.000 1.045 190 S HN 2.134 nan 8.310 nan 0.000 0.586 191 A N 2.156 124.973 122.820 -0.005 0.000 2.748 191 A HA -0.241 4.079 4.320 0.000 0.000 0.297 191 A C 0.471 178.052 177.584 -0.005 0.000 1.508 191 A CA 1.695 53.729 52.037 -0.005 0.000 0.799 191 A CB -1.703 17.294 19.000 -0.005 0.000 1.011 191 A HN 0.708 nan 8.150 nan 0.000 0.500 192 R N -2.015 118.483 120.500 -0.005 0.000 2.781 192 R HA 0.818 5.158 4.340 0.000 0.000 0.269 192 R C -0.235 176.065 176.300 0.001 0.000 1.025 192 R CA -0.256 55.842 56.100 -0.005 0.000 0.914 192 R CB 0.773 31.065 30.300 -0.013 0.000 1.236 192 R HN 0.831 nan 8.270 nan 0.000 0.465 193 T N -1.810 112.747 114.554 0.006 0.000 2.942 193 T HA 0.874 5.224 4.350 0.000 0.000 0.289 193 T C -0.447 174.256 174.700 0.005 0.000 1.044 193 T CA -0.652 61.458 62.100 0.016 0.000 1.023 193 T CB 1.906 70.798 68.868 0.040 0.000 1.123 193 T HN 0.868 nan 8.240 nan 0.000 0.512 194 A N 1.691 124.525 122.820 0.024 0.000 2.475 194 A HA 0.736 5.056 4.320 0.000 0.000 0.301 194 A C -0.685 176.909 177.584 0.016 0.000 1.059 194 A CA -1.054 50.997 52.037 0.023 0.000 0.710 194 A CB 1.203 20.280 19.000 0.127 0.000 1.288 194 A HN 0.921 nan 8.150 nan 0.000 0.408 195 L N 1.845 123.023 121.223 -0.075 0.000 2.379 195 L HA 0.621 4.961 4.340 0.000 0.000 0.269 195 L C -0.311 176.619 176.870 0.099 0.000 1.084 195 L CA -0.451 54.321 54.840 -0.114 0.000 0.802 195 L CB 1.353 43.120 42.059 -0.486 0.000 1.175 195 L HN 0.729 nan 8.230 nan 0.000 0.448 196 I N 2.865 123.478 120.570 0.073 0.000 2.569 196 I HA 0.395 4.565 4.170 0.000 0.000 0.290 196 I C -2.523 173.622 176.117 0.047 0.000 1.088 196 I CA -2.103 59.118 61.300 -0.132 0.000 1.047 196 I CB 3.196 41.041 38.000 -0.259 0.000 1.237 196 I HN 0.311 nan 8.210 nan 0.000 0.421 197 P HA 0.157 nan 4.420 nan 0.000 0.268 197 P C 0.639 177.906 177.300 -0.054 0.000 1.205 197 P CA -0.069 63.007 63.100 -0.040 0.000 0.771 197 P CB 0.797 32.560 31.700 0.105 0.000 0.858 198 L N 2.295 123.435 121.223 -0.138 0.000 2.187 198 L HA -0.157 4.183 4.340 0.000 0.000 0.213 198 L C 2.442 179.253 176.870 -0.098 0.000 1.100 198 L CA 1.816 56.597 54.840 -0.097 0.000 0.765 198 L CB -0.940 41.045 42.059 -0.123 0.000 0.904 198 L HN 0.588 nan 8.230 nan 0.000 0.437 199 G N -1.012 107.693 108.800 -0.157 0.000 2.498 199 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 199 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 199 G C 1.030 175.704 174.900 -0.377 0.000 1.119 199 G CA 0.252 45.191 45.100 -0.269 0.000 0.766 199 G HN 0.325 nan 8.290 nan 0.000 0.552 200 F N 0.203 120.097 119.950 -0.093 0.000 2.693 200 F HA 0.353 4.880 4.527 0.000 0.000 0.303 200 F C 0.705 176.467 175.800 -0.063 0.000 1.097 200 F CA -1.099 56.849 58.000 -0.088 0.000 1.330 200 F CB 0.174 39.061 39.000 -0.188 0.000 1.067 200 F HN -0.080 nan 8.300 nan 0.000 0.565 201 C N 0.459 119.795 119.300 0.060 0.000 2.345 201 C HA 0.398 4.858 4.460 0.000 0.000 0.323 201 C C -0.085 174.916 174.990 0.018 0.000 1.276 201 C CA -1.075 57.967 59.018 0.041 0.000 1.543 201 C CB 0.679 28.425 27.740 0.010 0.000 2.211 201 C HN 0.175 nan 8.230 nan 0.000 0.493 202 D N 2.441 122.859 120.400 0.030 0.000 2.412 202 D HA 0.318 4.958 4.640 0.000 0.000 0.224 202 D C -0.453 175.854 176.300 0.011 0.000 1.093 202 D CA -0.103 53.908 54.000 0.018 0.000 0.850 202 D CB 1.125 41.941 40.800 0.027 0.000 1.046 202 D HN 0.313 nan 8.370 nan 0.000 0.507 203 V N 5.950 125.864 119.914 0.001 0.000 2.372 203 V HA 0.213 4.334 4.120 0.000 0.000 0.261 203 V C 0.677 176.770 176.094 -0.003 0.000 1.055 203 V CA -0.295 62.001 62.300 -0.007 0.000 0.930 203 V CB 0.479 32.292 31.823 -0.017 0.000 1.031 203 V HN 0.341 nan 8.190 nan 0.000 0.479 204 K N 3.608 124.006 120.400 -0.003 0.000 2.280 204 K HA 0.517 4.837 4.320 0.000 0.000 0.234 204 K C 0.828 177.425 176.600 -0.006 0.000 1.028 204 K CA -0.918 55.368 56.287 -0.001 0.000 0.882 204 K CB 1.552 34.053 32.500 0.002 0.000 1.194 204 K HN 0.278 nan 8.250 nan 0.000 0.458 205 K N 0.806 121.204 120.400 -0.004 0.000 2.283 205 K HA -0.135 4.186 4.320 0.000 0.000 0.202 205 K C 0.587 177.182 176.600 -0.008 0.000 1.048 205 K CA 1.760 58.043 56.287 -0.006 0.000 0.948 205 K CB 0.167 32.665 32.500 -0.003 0.000 0.742 205 K HN 0.546 nan 8.250 nan 0.000 0.458 206 D N -0.128 120.267 120.400 -0.007 0.000 2.469 206 D HA 0.015 4.655 4.640 0.000 0.000 0.213 206 D C -0.069 176.225 176.300 -0.011 0.000 1.135 206 D CA -0.085 53.910 54.000 -0.009 0.000 0.834 206 D CB 0.241 41.038 40.800 -0.006 0.000 1.009 206 D HN 0.175 nan 8.370 nan 0.000 0.507 207 K N -0.786 119.608 120.400 -0.011 0.000 2.736 207 K HA 0.379 4.700 4.320 0.000 0.000 0.290 207 K C -1.833 174.762 176.600 -0.008 0.000 1.033 207 K CA -0.899 55.381 56.287 -0.012 0.000 0.852 207 K CB 0.666 33.161 32.500 -0.007 0.000 1.494 207 K HN -0.201 nan 8.250 nan 0.000 0.378 208 I N 2.191 122.756 120.570 -0.009 0.000 2.362 208 I HA 0.307 4.477 4.170 0.000 0.000 0.289 208 I C -0.380 175.751 176.117 0.023 0.000 0.994 208 I CA -1.004 60.298 61.300 0.003 0.000 1.158 208 I CB 1.348 39.345 38.000 -0.004 0.000 1.315 208 I HN 0.446 nan 8.210 nan 0.000 0.451 209 V N 7.208 127.144 119.914 0.038 0.000 2.407 209 V HA 0.424 4.544 4.120 0.000 0.000 0.278 209 V C 0.128 176.278 176.094 0.095 0.000 1.037 209 V CA -0.591 61.745 62.300 0.059 0.000 0.900 209 V CB 2.169 34.020 31.823 0.047 0.000 0.983 209 V HN 0.450 nan 8.190 nan 0.000 0.459 210 V N 4.452 124.450 119.914 0.140 0.000 2.380 210 V HA 0.267 4.387 4.120 0.000 0.000 0.286 210 V C 0.856 177.062 176.094 0.187 0.000 1.015 210 V CA 0.031 62.450 62.300 0.198 0.000 0.834 210 V CB 1.622 33.640 31.823 0.325 0.000 1.009 210 V HN 1.030 nan 8.190 nan 0.000 0.428 211 T N -1.054 113.594 114.554 0.158 0.000 3.060 211 T HA -0.042 4.308 4.350 0.000 0.000 0.249 211 T C 1.778 176.553 174.700 0.124 0.000 1.079 211 T CA 0.694 62.870 62.100 0.126 0.000 1.013 211 T CB 0.161 69.088 68.868 0.098 0.000 0.975 211 T HN 0.642 nan 8.240 nan 0.000 0.518 212 S N 2.294 118.089 115.700 0.159 0.000 2.383 212 S HA 0.133 4.603 4.470 0.000 0.000 0.227 212 S C 0.930 175.543 174.600 0.021 0.000 1.026 212 S CA 0.246 58.515 58.200 0.115 0.000 0.981 212 S CB -0.827 62.447 63.200 0.122 0.000 0.818 212 S HN 0.871 nan 8.310 nan 0.000 0.472 213 I N -2.115 118.469 120.570 0.023 0.000 3.042 213 I HA 0.598 4.769 4.170 0.000 0.000 0.310 213 I C -0.802 175.343 176.117 0.047 0.000 1.117 213 I CA -1.618 59.651 61.300 -0.052 0.000 1.003 213 I CB 1.681 39.539 38.000 -0.236 0.000 1.228 213 I HN -0.040 nan 8.210 nan 0.000 0.443 214 L N 2.053 123.302 121.223 0.043 0.000 2.456 214 L HA 0.307 4.647 4.340 0.000 0.000 0.257 214 L C 1.795 178.790 176.870 0.209 0.000 1.162 214 L CA -0.314 54.592 54.840 0.109 0.000 0.808 214 L CB 1.500 43.599 42.059 0.067 0.000 1.136 214 L HN 0.998 nan 8.230 nan 0.000 0.466 215 S N 0.382 116.221 115.700 0.233 0.000 2.368 215 S HA -0.289 4.181 4.470 0.000 0.000 0.226 215 S C 1.909 176.670 174.600 0.269 0.000 1.044 215 S CA 1.611 59.980 58.200 0.281 0.000 1.062 215 S CB -0.790 62.490 63.200 0.133 0.000 0.931 215 S HN 0.781 nan 8.310 nan 0.000 0.440 216 E N 1.081 121.373 120.200 0.154 0.000 2.209 216 E HA -0.164 4.186 4.350 0.000 0.000 0.196 216 E C 1.895 178.567 176.600 0.121 0.000 0.993 216 E CA 1.478 57.947 56.400 0.114 0.000 0.819 216 E CB -1.140 28.601 29.700 0.067 0.000 0.745 216 E HN 0.907 nan 8.360 nan 0.000 0.477 217 Q N -1.745 118.125 119.800 0.117 0.000 2.378 217 Q HA 0.140 4.480 4.340 0.000 0.000 0.205 217 Q C 1.665 177.690 176.000 0.041 0.000 0.954 217 Q CA 0.528 56.371 55.803 0.068 0.000 0.901 217 Q CB -0.086 28.646 28.738 -0.010 0.000 0.981 217 Q HN 0.663 nan 8.270 nan 0.000 0.483 218 F N 0.488 120.464 119.950 0.044 0.000 2.269 218 F HA -0.184 4.343 4.527 0.000 0.000 0.301 218 F C 2.227 177.980 175.800 -0.079 0.000 1.082 218 F CA 0.934 58.928 58.000 -0.011 0.000 1.360 218 F CB -0.149 38.870 39.000 0.031 0.000 1.041 218 F HN 0.104 nan 8.300 nan 0.000 0.512 219 A N -0.099 122.786 122.820 0.107 0.000 2.015 219 A HA -0.183 4.137 4.320 0.000 0.000 0.219 219 A C 1.557 179.107 177.584 -0.057 0.000 1.163 219 A CA 1.761 53.816 52.037 0.028 0.000 0.646 219 A CB -0.785 18.234 19.000 0.032 0.000 0.806 219 A HN 0.515 nan 8.150 nan 0.000 0.448 220 N N -0.758 117.875 118.700 -0.112 0.000 2.214 220 N HA 0.237 4.977 4.740 0.000 0.000 0.214 220 N C -0.661 174.493 175.510 -0.593 0.000 1.132 220 N CA -0.386 52.549 53.050 -0.193 0.000 0.856 220 N CB 0.933 39.408 38.487 -0.019 0.000 1.020 220 N HN 0.156 nan 8.380 nan 0.000 0.509 221 V N 2.829 122.263 119.914 -0.799 0.000 2.694 221 V HA 0.014 4.134 4.120 0.000 0.000 0.306 221 V C -1.852 173.885 176.094 -0.594 0.000 1.054 221 V CA -0.922 60.717 62.300 -1.101 0.000 1.161 221 V CB 0.246 31.675 31.823 -0.656 0.000 0.916 221 V HN 0.065 nan 8.190 nan 0.000 0.490 222 P HA 0.084 nan 4.420 nan 0.000 0.262 222 P C -0.354 176.802 177.300 -0.240 0.000 1.182 222 P CA 0.369 63.287 63.100 -0.303 0.000 0.761 222 P CB 0.342 31.881 31.700 -0.269 0.000 0.795 223 R N 2.511 122.901 120.500 -0.183 0.000 2.404 223 R HA 0.410 4.750 4.340 0.000 0.000 0.291 223 R C 0.057 176.276 176.300 -0.136 0.000 1.025 223 R CA -0.862 55.152 56.100 -0.143 0.000 0.991 223 R CB 0.549 30.787 30.300 -0.103 0.000 1.053 223 R HN 0.442 nan 8.270 nan 0.000 0.479 224 L N 2.353 123.499 121.223 -0.127 0.000 2.417 224 L HA 0.045 4.385 4.340 0.000 0.000 0.268 224 L C 1.540 178.374 176.870 -0.059 0.000 1.158 224 L CA -0.158 54.617 54.840 -0.107 0.000 0.819 224 L CB 0.833 42.829 42.059 -0.106 0.000 1.112 224 L HN 0.647 nan 8.230 nan 0.000 0.458 225 Q N 1.278 121.050 119.800 -0.046 0.000 2.172 225 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 225 Q C -0.032 175.965 176.000 -0.005 0.000 0.964 225 Q CA 0.992 56.780 55.803 -0.026 0.000 0.855 225 Q CB 0.416 29.140 28.738 -0.023 0.000 0.918 225 Q HN 0.701 nan 8.270 nan 0.000 0.444 226 S N -0.835 114.872 115.700 0.012 0.000 2.542 226 S HA 0.391 4.861 4.470 0.000 0.000 0.293 226 S C -0.036 174.610 174.600 0.075 0.000 1.089 226 S CA -0.839 57.382 58.200 0.035 0.000 0.961 226 S CB 1.790 65.014 63.200 0.040 0.000 1.062 226 S HN 0.283 nan 8.310 nan 0.000 0.483 227 R N 0.752 121.298 120.500 0.076 0.000 2.090 227 R HA -0.021 4.319 4.340 0.000 0.000 0.228 227 R C -0.350 176.076 176.300 0.209 0.000 1.110 227 R CA 1.336 57.508 56.100 0.120 0.000 0.973 227 R CB 0.052 30.393 30.300 0.069 0.000 0.869 227 R HN 0.530 nan 8.270 nan 0.000 0.440 228 D N -0.023 120.445 120.400 0.113 0.000 2.440 228 D HA 0.049 4.689 4.640 0.000 0.000 0.216 228 D C -0.407 175.889 176.300 -0.006 0.000 1.150 228 D CA 0.137 54.122 54.000 -0.026 0.000 0.832 228 D CB 0.733 41.473 40.800 -0.100 0.000 0.992 228 D HN 0.427 nan 8.370 nan 0.000 0.502 229 Q N -0.561 119.370 119.800 0.218 0.000 2.511 229 Q HA 0.621 4.962 4.340 0.000 0.000 0.289 229 Q C -1.398 174.770 176.000 0.281 0.000 1.021 229 Q CA -0.968 54.979 55.803 0.241 0.000 0.785 229 Q CB 2.481 31.276 28.738 0.094 0.000 1.472 229 Q HN 0.019 nan 8.270 nan 0.000 0.411 230 I N 1.502 122.195 120.570 0.204 0.000 2.656 230 I HA 0.425 4.595 4.170 0.000 0.000 0.292 230 I C -0.708 175.421 176.117 0.020 0.000 1.144 230 I CA -0.549 60.770 61.300 0.031 0.000 1.038 230 I CB 2.567 40.477 38.000 -0.149 0.000 1.244 230 I HN 0.982 nan 8.210 nan 0.000 0.420 231 T N 3.905 118.450 114.554 -0.016 0.000 2.874 231 T HA 0.348 4.699 4.350 0.000 0.000 0.281 231 T C 1.327 176.028 174.700 0.002 0.000 0.994 231 T CA -0.622 61.478 62.100 0.000 0.000 1.015 231 T CB 1.277 70.141 68.868 -0.006 0.000 1.028 231 T HN 0.601 nan 8.240 nan 0.000 0.523 232 L N 0.231 121.470 121.223 0.027 0.000 2.042 232 L HA -0.090 4.250 4.340 0.000 0.000 0.210 232 L C 3.217 180.107 176.870 0.035 0.000 1.076 232 L CA 1.611 56.477 54.840 0.043 0.000 0.749 232 L CB -0.513 41.577 42.059 0.052 0.000 0.893 232 L HN 0.774 nan 8.230 nan 0.000 0.432 233 R N 0.282 120.794 120.500 0.020 0.000 2.075 233 R HA -0.175 4.165 4.340 0.000 0.000 0.232 233 R C 2.154 178.407 176.300 -0.078 0.000 1.126 233 R CA 1.507 57.611 56.100 0.008 0.000 0.963 233 R CB -0.049 30.262 30.300 0.017 0.000 0.858 233 R HN 0.393 nan 8.270 nan 0.000 0.435 234 E N 0.218 120.359 120.200 -0.098 0.000 2.085 234 E HA -0.217 4.134 4.350 0.000 0.000 0.194 234 E C 1.903 178.417 176.600 -0.144 0.000 0.994 234 E CA 1.570 57.877 56.400 -0.156 0.000 0.801 234 E CB -0.008 29.598 29.700 -0.156 0.000 0.743 234 E HN 0.469 nan 8.360 nan 0.000 0.453 235 E N 0.670 120.819 120.200 -0.084 0.000 2.085 235 E HA -0.227 4.123 4.350 0.000 0.000 0.194 235 E C 1.692 178.344 176.600 0.086 0.000 0.994 235 E CA 1.324 57.726 56.400 0.002 0.000 0.801 235 E CB -0.090 29.679 29.700 0.115 0.000 0.743 235 E HN 0.207 nan 8.360 nan 0.000 0.453 236 D N 0.380 120.819 120.400 0.066 0.000 2.117 236 D HA -0.100 4.540 4.640 0.000 0.000 0.198 236 D C 1.754 178.098 176.300 0.073 0.000 0.982 236 D CA 1.066 55.135 54.000 0.114 0.000 0.828 236 D CB 0.096 40.993 40.800 0.161 0.000 0.967 236 D HN 0.017 nan 8.370 nan 0.000 0.464 237 K N -0.186 120.132 120.400 -0.136 0.000 2.057 237 K HA -0.078 4.243 4.320 0.000 0.000 0.207 237 K C 2.078 178.636 176.600 -0.069 0.000 1.049 237 K CA 0.677 56.793 56.287 -0.285 0.000 0.931 237 K CB -0.086 32.094 32.500 -0.533 0.000 0.714 237 K HN 0.020 nan 8.250 nan 0.000 0.440 238 V N 1.131 121.020 119.914 -0.042 0.000 2.261 238 V HA -0.253 3.867 4.120 0.000 0.000 0.246 238 V C 2.131 178.379 176.094 0.257 0.000 1.047 238 V CA 1.996 64.327 62.300 0.051 0.000 1.015 238 V CB -0.419 31.396 31.823 -0.013 0.000 0.642 238 V HN 0.267 nan 8.190 nan 0.000 0.446 239 S N 0.478 116.352 115.700 0.290 0.000 2.370 239 S HA -0.194 4.276 4.470 0.000 0.000 0.226 239 S C 2.182 176.970 174.600 0.314 0.000 1.033 239 S CA 1.458 59.885 58.200 0.379 0.000 1.011 239 S CB -0.562 62.842 63.200 0.340 0.000 0.852 239 S HN 0.653 nan 8.310 nan 0.000 0.457 240 A N 0.426 123.386 122.820 0.232 0.000 1.930 240 A HA -0.087 4.234 4.320 0.000 0.000 0.217 240 A C 1.912 179.563 177.584 0.112 0.000 1.175 240 A CA 1.343 53.496 52.037 0.193 0.000 0.627 240 A CB -0.907 18.234 19.000 0.234 0.000 0.815 240 A HN 0.569 nan 8.150 nan 0.000 0.443 241 Y N -0.728 119.528 120.300 -0.072 0.000 2.128 241 Y HA -0.309 4.242 4.550 0.000 0.000 0.284 241 Y C 2.170 177.832 175.900 -0.397 0.000 1.154 241 Y CA 2.282 60.229 58.100 -0.255 0.000 1.149 241 Y CB -0.402 37.808 38.460 -0.415 0.000 0.976 241 Y HN 0.406 nan 8.280 nan 0.000 0.505 242 Y N -0.681 119.472 120.300 -0.245 0.000 2.242 242 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 242 Y C 2.611 178.152 175.900 -0.599 0.000 1.137 242 Y CA 1.077 58.769 58.100 -0.679 0.000 1.181 242 Y CB -1.013 36.583 38.460 -1.440 0.000 0.989 242 Y HN 0.210 nan 8.280 nan 0.000 0.527 243 A N 0.322 123.057 122.820 -0.142 0.000 1.933 243 A HA -0.123 4.197 4.320 0.000 0.000 0.218 243 A C 2.586 180.177 177.584 0.012 0.000 1.175 243 A CA 1.707 53.832 52.037 0.147 0.000 0.628 243 A CB -1.525 17.636 19.000 0.268 0.000 0.814 243 A HN 0.478 nan 8.150 nan 0.000 0.444 244 G N -0.402 108.364 108.800 -0.057 0.000 2.469 244 G HA2 -0.061 3.899 3.960 0.000 0.000 0.220 244 G HA3 -0.061 3.899 3.960 0.000 0.000 0.220 244 G C 1.530 176.383 174.900 -0.078 0.000 1.136 244 G CA 1.305 46.381 45.100 -0.040 0.000 0.759 244 G HN 0.741 nan 8.290 nan 0.000 0.562 245 G N 0.998 109.690 108.800 -0.179 0.000 2.442 245 G HA2 -0.179 3.782 3.960 0.000 0.000 0.219 245 G HA3 -0.179 3.782 3.960 0.000 0.000 0.219 245 G C 1.785 176.643 174.900 -0.069 0.000 1.141 245 G CA 0.806 45.820 45.100 -0.142 0.000 0.763 245 G HN 0.454 nan 8.290 nan 0.000 0.554 246 L N -0.834 120.365 121.223 -0.039 0.000 2.081 246 L HA -0.097 4.243 4.340 0.000 0.000 0.212 246 L C 2.621 179.433 176.870 -0.096 0.000 1.080 246 L CA 0.725 55.555 54.840 -0.017 0.000 0.754 246 L CB -0.327 41.755 42.059 0.038 0.000 0.893 246 L HN 0.230 nan 8.230 nan 0.000 0.433 247 L N -2.648 118.443 121.223 -0.220 0.000 2.470 247 L HA 0.016 4.356 4.340 0.000 0.000 0.219 247 L C 1.319 177.963 176.870 -0.377 0.000 1.071 247 L CA 1.145 55.742 54.840 -0.405 0.000 0.850 247 L CB 0.131 41.746 42.059 -0.740 0.000 1.040 247 L HN 0.076 nan 8.230 nan 0.000 0.475 248 Y N -2.033 118.223 120.300 -0.073 0.000 2.500 248 Y HA 0.445 4.996 4.550 0.000 0.000 0.246 248 Y C 2.072 177.914 175.900 -0.097 0.000 1.146 248 Y CA -0.229 57.818 58.100 -0.088 0.000 1.230 248 Y CB -0.717 37.671 38.460 -0.119 0.000 1.214 248 Y HN 0.076 nan 8.280 nan 0.000 0.526 249 A N 0.286 123.123 122.820 0.028 0.000 1.940 249 A HA -0.082 4.238 4.320 0.000 0.000 0.219 249 A C 1.427 179.017 177.584 0.010 0.000 1.176 249 A CA 2.112 54.143 52.037 -0.010 0.000 0.631 249 A CB -0.837 18.151 19.000 -0.018 0.000 0.814 249 A HN 0.322 nan 8.150 nan 0.000 0.446 250 T N -6.503 108.065 114.554 0.023 0.000 2.901 250 T HA 0.565 4.915 4.350 0.000 0.000 0.293 250 T C -2.480 172.242 174.700 0.036 0.000 1.084 250 T CA -1.384 60.731 62.100 0.024 0.000 1.008 250 T CB 1.771 70.650 68.868 0.018 0.000 1.170 250 T HN -0.088 nan 8.240 nan 0.000 0.509 251 P HA 0.018 nan 4.420 nan 0.000 0.218 251 P C 1.517 178.834 177.300 0.028 0.000 1.149 251 P CA 0.729 63.851 63.100 0.036 0.000 0.817 251 P CB -0.013 31.701 31.700 0.023 0.000 0.785 252 E N -0.465 119.745 120.200 0.017 0.000 2.204 252 E HA -0.135 4.216 4.350 0.000 0.000 0.195 252 E C 2.046 178.646 176.600 0.000 0.000 0.990 252 E CA 0.747 57.153 56.400 0.009 0.000 0.821 252 E CB -0.855 28.850 29.700 0.007 0.000 0.750 252 E HN 0.428 nan 8.360 nan 0.000 0.477 253 R N -0.204 120.295 120.500 -0.003 0.000 2.189 253 R HA 0.069 4.409 4.340 0.000 0.000 0.223 253 R C 2.408 178.674 176.300 -0.057 0.000 1.092 253 R CA 0.993 57.076 56.100 -0.028 0.000 0.989 253 R CB -0.207 30.072 30.300 -0.034 0.000 0.876 253 R HN 0.316 nan 8.270 nan 0.000 0.457 254 A N 0.799 123.598 122.820 -0.036 0.000 2.081 254 A HA 0.003 4.323 4.320 0.000 0.000 0.214 254 A C 0.552 178.122 177.584 -0.023 0.000 1.158 254 A CA 0.394 52.404 52.037 -0.045 0.000 0.724 254 A CB 0.191 19.207 19.000 0.027 0.000 0.826 254 A HN 0.050 nan 8.150 nan 0.000 0.463 255 E N 0.749 120.943 120.200 -0.010 0.000 2.369 255 E HA 0.304 4.654 4.350 0.000 0.000 0.255 255 E C -0.080 176.512 176.600 -0.013 0.000 1.172 255 E CA -0.262 56.134 56.400 -0.007 0.000 0.932 255 E CB 0.302 30.001 29.700 -0.000 0.000 1.040 255 E HN 0.165 nan 8.360 nan 0.000 0.454 256 S N 0.997 116.690 115.700 -0.011 0.000 2.558 256 S HA -0.021 4.449 4.470 0.000 0.000 0.288 256 S C 1.604 176.198 174.600 -0.010 0.000 1.318 256 S CA -0.210 57.983 58.200 -0.012 0.000 1.056 256 S CB 0.233 63.427 63.200 -0.010 0.000 0.853 256 S HN 0.397 nan 8.310 nan 0.000 0.505 257 L N 2.280 123.496 121.223 -0.011 0.000 2.127 257 L HA -0.065 4.276 4.340 0.000 0.000 0.211 257 L C 0.300 177.167 176.870 -0.005 0.000 1.089 257 L CA 1.353 56.188 54.840 -0.008 0.000 0.757 257 L CB -0.104 41.950 42.059 -0.008 0.000 0.899 257 L HN 0.534 nan 8.230 nan 0.000 0.434 258 L N 0.000 121.220 121.223 -0.006 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 258 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502