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 3oet_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXKILVDE NXPYARELFS RLGEVKAVPX XXXPVEELNH ADALXVRSVT DATA SEQUENCE KVNESLLXGT PINFVGTATA GTDHVDEAWL KQAGIGFSAA PGCNAIAVVE DATA SEQUENCE YVFSALLXLA ERDGFSLRDR TIGIVGVGNV GSRLQTRLEA LGIRTLLCDP DATA SEQUENCE PRAARGDEGD FRTLDELVQE ADVLTFHTPL YKDGPYKTLH LADETLIRRL DATA SEQUENCE KPGAILINAC RGPVVDNAAL LARLNAGQPL SVVLDVWEGE PDLNVALLEA DATA SEQUENCE VDIGTSHIAG YTLEGKARGT TQVFEAYSAF IGREQRVALE TLLPAPEFGR DATA SEQUENCE ITLHGPLDQP TLKRLAHLVY DVRRDDAPLR KVAGIPGEFD KLRKNYLERR DATA SEQUENCE EWSSLYVXCD DETAAALLCK LGFNAVHHPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.615 174.600 0.026 0.000 1.055 -2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 -2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 -1 N N 0.986 119.702 118.700 0.027 0.000 2.167 -1 N HA 0.543 5.283 4.740 0.000 0.000 0.234 -1 N C -0.243 175.283 175.510 0.026 0.000 1.312 -1 N CA 0.861 53.924 53.050 0.020 0.000 0.861 -1 N CB 1.856 40.352 38.487 0.015 0.000 1.217 -1 N HN 0.503 nan 8.380 nan 0.000 0.504 3 I N 5.193 125.772 120.570 0.014 0.000 2.382 3 I HA 0.459 4.629 4.170 0.000 0.000 0.286 3 I C -0.013 176.040 176.117 -0.108 0.000 1.002 3 I CA -0.973 60.272 61.300 -0.091 0.000 1.135 3 I CB 1.541 39.453 38.000 -0.147 0.000 1.288 3 I HN 0.478 nan 8.210 nan 0.000 0.448 4 L N 7.287 128.437 121.223 -0.122 0.000 2.307 4 L HA 0.684 5.024 4.340 0.000 0.000 0.282 4 L C -0.235 176.538 176.870 -0.162 0.000 1.051 4 L CA -0.921 53.860 54.840 -0.098 0.000 0.804 4 L CB 1.574 43.601 42.059 -0.052 0.000 1.197 4 L HN 0.427 nan 8.230 nan 0.000 0.431 5 V N -1.240 118.599 119.914 -0.124 0.000 2.760 5 V HA 0.402 4.522 4.120 0.000 0.000 0.309 5 V C -0.499 175.560 176.094 -0.057 0.000 1.077 5 V CA -0.936 61.285 62.300 -0.130 0.000 0.910 5 V CB 1.841 33.577 31.823 -0.146 0.000 1.008 5 V HN 0.730 nan 8.190 nan 0.000 0.424 6 D N 3.568 123.943 120.400 -0.042 0.000 2.571 6 D HA -0.074 4.566 4.640 0.000 0.000 0.231 6 D C 1.318 177.606 176.300 -0.019 0.000 1.133 6 D CA 1.095 55.081 54.000 -0.024 0.000 0.862 6 D CB 1.357 42.146 40.800 -0.018 0.000 1.179 6 D HN 0.973 nan 8.370 nan 0.000 0.474 7 E N 2.219 122.406 120.200 -0.021 0.000 2.418 7 E HA -0.106 4.244 4.350 0.000 0.000 0.197 7 E C -0.012 176.569 176.600 -0.032 0.000 1.026 7 E CA 0.205 56.592 56.400 -0.022 0.000 0.862 7 E CB 0.089 29.776 29.700 -0.021 0.000 0.799 7 E HN 0.272 nan 8.360 nan 0.000 0.518 11 Y N -0.559 119.735 120.300 -0.009 0.000 4.929 11 Y HA -0.208 4.342 4.550 0.000 0.000 0.252 11 Y C 1.609 177.497 175.900 -0.019 0.000 0.950 11 Y CA 0.957 59.033 58.100 -0.039 0.000 1.935 11 Y CB -2.303 36.112 38.460 -0.075 0.000 1.440 11 Y HN 0.572 nan 8.280 nan 0.000 0.567 12 A N -0.207 122.703 122.820 0.149 0.000 2.016 12 A HA -0.036 4.284 4.320 0.000 0.000 0.217 12 A C 2.213 179.975 177.584 0.296 0.000 1.162 12 A CA 1.462 53.677 52.037 0.297 0.000 0.662 12 A CB -0.322 18.841 19.000 0.272 0.000 0.812 12 A HN 0.531 nan 8.150 nan 0.000 0.450 13 R N -0.362 120.223 120.500 0.142 0.000 2.057 13 R HA -0.062 4.278 4.340 0.000 0.000 0.224 13 R C 2.204 178.553 176.300 0.081 0.000 1.136 13 R CA 1.460 57.629 56.100 0.116 0.000 0.968 13 R CB -0.424 29.913 30.300 0.061 0.000 0.863 13 R HN 0.377 nan 8.270 nan 0.000 0.433 14 E N 0.833 121.059 120.200 0.043 0.000 2.113 14 E HA -0.249 4.101 4.350 0.000 0.000 0.210 14 E C 1.889 178.440 176.600 -0.080 0.000 1.040 14 E CA 2.019 58.421 56.400 0.003 0.000 0.847 14 E CB -0.544 29.178 29.700 0.036 0.000 0.755 14 E HN 0.511 nan 8.360 nan 0.000 0.459 15 L N -1.870 119.245 121.223 -0.179 0.000 2.068 15 L HA 0.075 4.415 4.340 0.000 0.000 0.204 15 L C 2.592 179.279 176.870 -0.306 0.000 1.076 15 L CA 1.412 55.928 54.840 -0.540 0.000 0.753 15 L CB -0.370 41.109 42.059 -0.967 0.000 0.910 15 L HN 0.286 nan 8.230 nan 0.000 0.439 16 F N 0.160 120.151 119.950 0.067 0.000 2.558 16 F HA -0.112 4.416 4.527 0.000 0.000 0.298 16 F C 2.811 178.707 175.800 0.161 0.000 1.119 16 F CA 0.974 59.096 58.000 0.204 0.000 1.451 16 F CB -0.543 38.539 39.000 0.136 0.000 1.091 16 F HN 0.116 nan 8.300 nan 0.000 0.563 17 S N 0.294 116.133 115.700 0.233 0.000 2.469 17 S HA -0.166 4.304 4.470 0.000 0.000 0.238 17 S C 1.848 176.538 174.600 0.149 0.000 0.998 17 S CA 0.590 58.886 58.200 0.161 0.000 0.957 17 S CB -0.539 62.720 63.200 0.099 0.000 0.764 17 S HN 0.417 nan 8.310 nan 0.000 0.514 18 R N 0.524 121.124 120.500 0.167 0.000 2.280 18 R HA 0.173 4.513 4.340 0.000 0.000 0.207 18 R C 0.496 176.907 176.300 0.184 0.000 1.043 18 R CA 0.948 57.145 56.100 0.162 0.000 1.006 18 R CB -0.342 30.071 30.300 0.188 0.000 0.885 18 R HN 0.556 nan 8.270 nan 0.000 0.467 19 L N -3.929 117.439 121.223 0.241 0.000 3.429 19 L HA 0.562 4.902 4.340 0.000 0.000 0.311 19 L C 0.270 177.274 176.870 0.223 0.000 1.274 19 L CA -0.428 54.535 54.840 0.204 0.000 1.037 19 L CB 1.344 43.512 42.059 0.182 0.000 1.433 19 L HN 0.013 nan 8.230 nan 0.000 0.614 20 G N -0.912 108.013 108.800 0.208 0.000 2.340 20 G HA2 0.281 4.241 3.960 0.000 0.000 0.299 20 G HA3 0.281 4.241 3.960 0.000 0.000 0.299 20 G C -2.074 172.910 174.900 0.140 0.000 1.291 20 G CA -0.652 44.552 45.100 0.173 0.000 0.841 20 G HN -0.006 nan 8.290 nan 0.000 0.500 21 E N -0.187 120.078 120.200 0.108 0.000 2.200 21 E HA 0.522 4.873 4.350 0.000 0.000 0.283 21 E C -0.707 175.939 176.600 0.077 0.000 1.015 21 E CA -0.442 56.009 56.400 0.084 0.000 0.819 21 E CB 1.586 31.324 29.700 0.063 0.000 1.081 21 E HN 0.236 nan 8.360 nan 0.000 0.397 22 V N 4.471 124.430 119.914 0.076 0.000 2.427 22 V HA 0.323 4.443 4.120 0.000 0.000 0.286 22 V C -0.228 175.887 176.094 0.035 0.000 1.034 22 V CA -0.511 61.825 62.300 0.060 0.000 0.893 22 V CB 1.559 33.442 31.823 0.099 0.000 0.982 22 V HN 0.589 nan 8.190 nan 0.000 0.452 23 K N 3.983 124.391 120.400 0.012 0.000 2.471 23 K HA 0.784 5.104 4.320 0.000 0.000 0.252 23 K C -0.316 176.281 176.600 -0.004 0.000 0.938 23 K CA -0.102 56.191 56.287 0.009 0.000 0.796 23 K CB 1.767 34.275 32.500 0.014 0.000 1.161 23 K HN 0.798 nan 8.250 nan 0.000 0.425 24 A N 2.303 125.122 122.820 -0.001 0.000 2.310 24 A HA 0.679 4.999 4.320 0.000 0.000 0.260 24 A C -0.652 176.927 177.584 -0.010 0.000 1.112 24 A CA -0.143 51.889 52.037 -0.008 0.000 0.804 24 A CB 0.747 19.744 19.000 -0.006 0.000 1.081 24 A HN 0.867 nan 8.150 nan 0.000 0.499 25 V N 0.280 120.187 119.914 -0.013 0.000 3.106 25 V HA 0.453 4.573 4.120 0.000 0.000 0.280 25 V C -2.723 173.363 176.094 -0.013 0.000 1.525 25 V CA -1.393 60.901 62.300 -0.011 0.000 0.999 25 V CB 2.035 33.851 31.823 -0.012 0.000 1.186 25 V HN 0.841 nan 8.190 nan 0.000 0.448 32 V N 0.899 120.817 119.914 0.006 0.000 2.488 32 V HA -0.145 3.975 4.120 0.000 0.000 0.246 32 V C 2.249 178.351 176.094 0.013 0.000 1.046 32 V CA 1.993 64.294 62.300 0.002 0.000 1.053 32 V CB -0.226 31.595 31.823 -0.004 0.000 0.679 32 V HN 0.761 nan 8.190 nan 0.000 0.458 33 E N 1.153 121.377 120.200 0.041 0.000 2.097 33 E HA -0.285 4.065 4.350 0.000 0.000 0.196 33 E C 1.968 178.655 176.600 0.145 0.000 1.000 33 E CA 2.049 58.507 56.400 0.096 0.000 0.804 33 E CB -0.202 29.551 29.700 0.087 0.000 0.740 33 E HN 0.627 nan 8.360 nan 0.000 0.454 34 E N -0.686 119.566 120.200 0.087 0.000 2.299 34 E HA 0.064 4.414 4.350 0.000 0.000 0.193 34 E C 1.867 178.497 176.600 0.051 0.000 0.998 34 E CA 0.305 56.757 56.400 0.088 0.000 0.851 34 E CB 0.023 29.755 29.700 0.053 0.000 0.795 34 E HN 0.294 nan 8.360 nan 0.000 0.492 35 L N 0.597 121.829 121.223 0.014 0.000 2.093 35 L HA -0.125 4.215 4.340 0.000 0.000 0.208 35 L C 1.429 178.268 176.870 -0.052 0.000 1.085 35 L CA 0.754 55.588 54.840 -0.010 0.000 0.755 35 L CB -0.039 42.013 42.059 -0.012 0.000 0.904 35 L HN 0.118 nan 8.230 nan 0.000 0.435 36 N N -1.105 117.509 118.700 -0.144 0.000 2.398 36 N HA -0.017 4.723 4.740 0.000 0.000 0.188 36 N C -0.084 175.102 175.510 -0.539 0.000 1.122 36 N CA 0.521 53.373 53.050 -0.329 0.000 0.866 36 N CB 0.072 38.309 38.487 -0.416 0.000 0.970 36 N HN 0.415 nan 8.380 nan 0.000 0.462 37 H N -1.192 117.897 119.070 0.031 0.000 2.779 37 H HA 0.611 5.167 4.556 0.000 0.000 0.230 37 H C -0.595 174.755 175.328 0.035 0.000 1.365 37 H CA -0.360 55.708 56.048 0.032 0.000 1.086 37 H CB 0.698 30.476 29.762 0.026 0.000 2.038 37 H HN 0.025 nan 8.280 nan 0.000 0.558 38 A N -0.086 122.790 122.820 0.093 0.000 2.556 38 A HA 0.417 4.737 4.320 0.000 0.000 0.294 38 A C -0.353 177.279 177.584 0.080 0.000 1.091 38 A CA -0.726 51.358 52.037 0.078 0.000 0.704 38 A CB 1.543 20.572 19.000 0.048 0.000 1.300 38 A HN 0.305 nan 8.150 nan 0.000 0.406 39 D N -0.061 120.397 120.400 0.097 0.000 2.449 39 D HA 0.414 5.054 4.640 0.000 0.000 0.210 39 D C 0.304 176.704 176.300 0.167 0.000 1.094 39 D CA 1.261 55.347 54.000 0.143 0.000 0.846 39 D CB 1.113 42.020 40.800 0.179 0.000 1.003 39 D HN 0.806 nan 8.370 nan 0.000 0.504 40 A N 0.795 123.661 122.820 0.077 0.000 2.566 40 A HA 0.537 4.857 4.320 0.000 0.000 0.297 40 A C -1.619 175.919 177.584 -0.077 0.000 1.059 40 A CA -0.582 51.464 52.037 0.015 0.000 0.691 40 A CB 1.766 20.645 19.000 -0.202 0.000 1.282 40 A HN 0.054 nan 8.150 nan 0.000 0.401 44 R N -0.283 120.224 120.500 0.011 0.000 2.943 44 R HA 0.750 5.090 4.340 0.000 0.000 0.246 44 R C 1.822 177.980 176.300 -0.236 0.000 1.201 44 R CA 0.060 56.127 56.100 -0.055 0.000 1.056 44 R CB 1.375 31.635 30.300 -0.068 0.000 1.243 44 R HN 1.941 nan 8.270 nan 0.000 0.498 45 S N -0.111 115.334 115.700 -0.426 0.000 2.420 45 S HA -0.195 4.275 4.470 0.000 0.000 0.237 45 S C 2.008 176.360 174.600 -0.413 0.000 1.023 45 S CA 1.809 59.534 58.200 -0.792 0.000 0.991 45 S CB -0.977 61.983 63.200 -0.400 0.000 0.792 45 S HN 0.720 nan 8.310 nan 0.000 0.488 46 V N -0.613 119.180 119.914 -0.201 0.000 3.078 46 V HA 0.103 4.223 4.120 0.000 0.000 0.265 46 V C 0.674 176.742 176.094 -0.044 0.000 1.122 46 V CA 1.026 63.270 62.300 -0.094 0.000 1.141 46 V CB -1.660 30.126 31.823 -0.062 0.000 0.735 46 V HN 0.508 nan 8.190 nan 0.000 0.498 47 T N 1.586 116.127 114.554 -0.021 0.000 2.824 47 T HA 0.396 4.746 4.350 0.000 0.000 0.280 47 T C -0.167 174.606 174.700 0.122 0.000 0.995 47 T CA -0.563 61.565 62.100 0.046 0.000 1.009 47 T CB 1.663 70.564 68.868 0.056 0.000 0.955 47 T HN 0.176 nan 8.240 nan 0.000 0.452 48 K N 3.313 123.757 120.400 0.074 0.000 2.184 48 K HA 0.288 4.608 4.320 0.000 0.000 0.259 48 K C -0.570 176.049 176.600 0.031 0.000 1.119 48 K CA -0.240 56.088 56.287 0.067 0.000 0.991 48 K CB 0.446 32.961 32.500 0.025 0.000 1.522 48 K HN 0.393 nan 8.250 nan 0.000 0.405 49 V N 5.029 124.969 119.914 0.043 0.000 2.439 49 V HA 0.035 4.155 4.120 0.000 0.000 0.271 49 V C 0.376 176.445 176.094 -0.042 0.000 1.040 49 V CA -0.208 62.094 62.300 0.004 0.000 1.002 49 V CB 0.225 32.057 31.823 0.016 0.000 1.000 49 V HN 0.809 nan 8.190 nan 0.000 0.477 50 N N 3.302 121.958 118.700 -0.073 0.000 3.588 50 N HA 0.147 4.887 4.740 0.000 0.000 0.340 50 N C 0.721 175.974 175.510 -0.430 0.000 1.609 50 N CA -0.304 52.639 53.050 -0.179 0.000 0.811 50 N CB 0.816 39.193 38.487 -0.184 0.000 2.184 50 N HN 0.300 nan 8.380 nan 0.000 0.577 51 E N -0.015 119.753 120.200 -0.719 0.000 2.112 51 E HA 0.047 4.397 4.350 0.000 0.000 0.190 51 E C 0.822 177.105 176.600 -0.529 0.000 0.979 51 E CA 1.311 57.054 56.400 -1.096 0.000 0.814 51 E CB -0.147 28.898 29.700 -1.093 0.000 0.762 51 E HN 0.482 nan 8.360 nan 0.000 0.460 52 S N 0.246 115.750 115.700 -0.327 0.000 2.399 52 S HA -0.094 4.376 4.470 0.000 0.000 0.231 52 S C 1.075 175.595 174.600 -0.134 0.000 1.022 52 S CA 0.734 58.821 58.200 -0.190 0.000 0.983 52 S CB 0.003 63.121 63.200 -0.137 0.000 0.803 52 S HN 0.213 nan 8.310 nan 0.000 0.480 53 L N 0.783 121.930 121.223 -0.126 0.000 2.928 53 L HA 0.527 4.867 4.340 0.000 0.000 0.246 53 L C -0.285 176.571 176.870 -0.024 0.000 1.239 53 L CA 0.498 55.302 54.840 -0.061 0.000 1.035 53 L CB -0.434 41.601 42.059 -0.040 0.000 1.360 53 L HN 0.155 nan 8.230 nan 0.000 0.529 57 T N -0.242 114.360 114.554 0.079 0.000 2.838 57 T HA 0.808 5.158 4.350 0.000 0.000 0.292 57 T C -2.192 172.534 174.700 0.043 0.000 1.113 57 T CA -1.500 60.620 62.100 0.034 0.000 1.008 57 T CB 2.616 71.490 68.868 0.009 0.000 1.259 57 T HN 0.146 nan 8.240 nan 0.000 0.520 58 P HA 0.288 nan 4.420 nan 0.000 0.252 58 P C 0.111 177.458 177.300 0.079 0.000 1.265 58 P CA -0.108 63.024 63.100 0.052 0.000 0.775 58 P CB -0.397 31.331 31.700 0.048 0.000 1.128 59 I N 1.299 121.915 120.570 0.075 0.000 2.581 59 I HA -0.029 4.141 4.170 0.000 0.000 0.285 59 I C 1.442 177.629 176.117 0.116 0.000 1.129 59 I CA 0.240 61.597 61.300 0.096 0.000 1.397 59 I CB 0.110 38.157 38.000 0.079 0.000 1.399 59 I HN -0.135 nan 8.210 nan 0.000 0.537 60 N N 5.714 124.523 118.700 0.181 0.000 2.205 60 N HA 0.171 4.911 4.740 0.000 0.000 0.201 60 N C -0.828 174.848 175.510 0.277 0.000 1.128 60 N CA -0.017 53.176 53.050 0.239 0.000 0.867 60 N CB 0.462 39.144 38.487 0.326 0.000 0.996 60 N HN 0.461 nan 8.380 nan 0.000 0.503 61 F N -0.006 119.957 119.950 0.021 0.000 2.623 61 F HA 0.443 4.970 4.527 0.000 0.000 0.323 61 F C -1.687 174.067 175.800 -0.076 0.000 1.158 61 F CA -0.831 57.098 58.000 -0.118 0.000 1.030 61 F CB 1.083 39.995 39.000 -0.146 0.000 1.280 61 F HN -0.349 nan 8.300 nan 0.000 0.474 62 V N 4.841 124.469 119.914 -0.477 0.000 2.417 62 V HA 0.772 4.892 4.120 0.000 0.000 0.291 62 V C 0.152 175.980 176.094 -0.443 0.000 1.024 62 V CA -0.472 61.691 62.300 -0.229 0.000 0.861 62 V CB 1.487 33.308 31.823 -0.003 0.000 0.985 62 V HN 0.946 nan 8.190 nan 0.000 0.436 63 G N 1.615 110.335 108.800 -0.134 0.000 2.415 63 G HA2 0.550 4.510 3.960 0.000 0.000 0.327 63 G HA3 0.550 4.510 3.960 0.000 0.000 0.327 63 G C -0.582 174.305 174.900 -0.021 0.000 1.182 63 G CA -0.411 44.637 45.100 -0.088 0.000 0.924 63 G HN 0.584 nan 8.290 nan 0.000 0.470 64 T N 0.627 115.145 114.554 -0.060 0.000 2.770 64 T HA 0.502 4.852 4.350 0.000 0.000 0.283 64 T C 0.761 175.512 174.700 0.086 0.000 0.988 64 T CA 0.010 62.169 62.100 0.099 0.000 0.957 64 T CB 0.910 69.937 68.868 0.265 0.000 0.930 64 T HN 0.797 nan 8.240 nan 0.000 0.443 65 A N 4.530 127.414 122.820 0.105 0.000 2.728 65 A HA 0.475 4.795 4.320 0.000 0.000 0.258 65 A C 0.830 178.460 177.584 0.077 0.000 1.454 65 A CA -0.238 51.855 52.037 0.094 0.000 1.146 65 A CB -1.009 18.051 19.000 0.099 0.000 0.985 65 A HN 0.893 nan 8.150 nan 0.000 0.603 66 T N -5.424 109.188 114.554 0.096 0.000 2.883 66 T HA 0.661 5.011 4.350 0.000 0.000 0.296 66 T C 0.935 175.695 174.700 0.100 0.000 1.117 66 T CA -0.089 62.069 62.100 0.097 0.000 1.006 66 T CB 1.593 70.543 68.868 0.138 0.000 1.191 66 T HN 0.415 nan 8.240 nan 0.000 0.508 67 A N 1.116 123.990 122.820 0.090 0.000 1.872 67 A HA 0.502 4.822 4.320 0.000 0.000 0.214 67 A C 1.431 179.078 177.584 0.105 0.000 1.187 67 A CA 1.041 53.127 52.037 0.082 0.000 0.614 67 A CB -1.209 17.833 19.000 0.070 0.000 0.826 67 A HN 1.221 nan 8.150 nan 0.000 0.442 68 G N -1.695 107.184 108.800 0.132 0.000 2.504 68 G HA2 0.422 4.382 3.960 0.000 0.000 0.288 68 G HA3 0.422 4.382 3.960 0.000 0.000 0.288 68 G C 0.352 175.379 174.900 0.213 0.000 1.182 68 G CA 0.563 45.754 45.100 0.152 0.000 0.894 68 G HN 0.663 nan 8.290 nan 0.000 0.521 69 T N -2.490 112.158 114.554 0.158 0.000 3.516 69 T HA 0.196 4.546 4.350 0.000 0.000 0.300 69 T C 0.324 175.010 174.700 -0.025 0.000 0.995 69 T CA -0.238 61.895 62.100 0.055 0.000 0.982 69 T CB 0.585 69.512 68.868 0.099 0.000 1.199 69 T HN 0.236 nan 8.240 nan 0.000 0.481 70 D N 2.396 122.863 120.400 0.112 0.000 2.144 70 D HA -0.137 4.503 4.640 0.000 0.000 0.199 70 D C 2.074 178.410 176.300 0.060 0.000 0.984 70 D CA 1.442 55.495 54.000 0.090 0.000 0.834 70 D CB -0.153 40.726 40.800 0.132 0.000 0.955 70 D HN 0.783 nan 8.370 nan 0.000 0.465 71 H N -0.782 118.306 119.070 0.030 0.000 2.547 71 H HA 0.106 4.662 4.556 0.000 0.000 0.272 71 H C 0.236 175.567 175.328 0.004 0.000 0.989 71 H CA 0.198 56.257 56.048 0.018 0.000 1.214 71 H CB -0.430 29.347 29.762 0.026 0.000 1.389 71 H HN -0.080 nan 8.280 nan 0.000 0.577 72 V N 2.127 121.785 119.914 -0.427 0.000 2.483 72 V HA 0.061 4.181 4.120 0.000 0.000 0.295 72 V C 0.078 176.027 176.094 -0.243 0.000 1.035 72 V CA -0.833 61.260 62.300 -0.345 0.000 0.896 72 V CB 2.002 33.556 31.823 -0.449 0.000 0.986 72 V HN 0.168 nan 8.190 nan 0.000 0.447 73 D N 2.659 122.952 120.400 -0.179 0.000 2.741 73 D HA 0.144 4.784 4.640 0.000 0.000 0.233 73 D C 1.229 177.433 176.300 -0.159 0.000 1.160 73 D CA -0.161 53.769 54.000 -0.116 0.000 1.003 73 D CB 0.365 41.142 40.800 -0.037 0.000 1.064 73 D HN 0.669 nan 8.370 nan 0.000 0.503 74 E N 1.142 121.148 120.200 -0.325 0.000 2.070 74 E HA -0.280 4.070 4.350 0.000 0.000 0.197 74 E C 2.059 178.518 176.600 -0.235 0.000 1.004 74 E CA 1.381 57.494 56.400 -0.478 0.000 0.805 74 E CB -0.159 29.244 29.700 -0.496 0.000 0.744 74 E HN 0.491 nan 8.360 nan 0.000 0.451 75 A N 1.585 124.333 122.820 -0.119 0.000 1.882 75 A HA -0.270 4.050 4.320 0.000 0.000 0.220 75 A C 1.996 179.571 177.584 -0.016 0.000 1.253 75 A CA 2.098 54.108 52.037 -0.045 0.000 0.664 75 A CB -1.401 17.599 19.000 0.001 0.000 0.838 75 A HN 0.604 nan 8.150 nan 0.000 0.460 76 W N 0.316 121.540 121.300 -0.126 0.000 2.381 76 W HA -0.069 4.591 4.660 0.000 0.000 0.301 76 W C 1.938 178.392 176.519 -0.108 0.000 1.205 76 W CA 1.666 58.951 57.345 -0.101 0.000 1.285 76 W CB -0.354 29.052 29.460 -0.091 0.000 1.133 76 W HN 0.291 nan 8.180 nan 0.000 0.521 77 L N 0.703 121.855 121.223 -0.120 0.000 2.013 77 L HA -0.309 4.032 4.340 0.000 0.000 0.212 77 L C 2.422 179.056 176.870 -0.394 0.000 1.073 77 L CA 2.035 56.688 54.840 -0.312 0.000 0.753 77 L CB -0.855 41.059 42.059 -0.242 0.000 0.890 77 L HN -0.012 nan 8.230 nan 0.000 0.432 78 K N -0.693 119.539 120.400 -0.280 0.000 2.062 78 K HA -0.150 4.170 4.320 0.000 0.000 0.205 78 K C 2.132 178.591 176.600 -0.235 0.000 1.051 78 K CA 0.951 57.115 56.287 -0.205 0.000 0.941 78 K CB -0.113 32.312 32.500 -0.126 0.000 0.719 78 K HN 0.300 nan 8.250 nan 0.000 0.440 79 Q N 0.054 119.689 119.800 -0.275 0.000 2.152 79 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 79 Q C 1.806 177.597 176.000 -0.348 0.000 0.985 79 Q CA 1.609 57.255 55.803 -0.260 0.000 0.863 79 Q CB -0.139 28.461 28.738 -0.230 0.000 0.904 79 Q HN 0.336 nan 8.270 nan 0.000 0.422 80 A N -0.499 121.953 122.820 -0.613 0.000 2.251 80 A HA 0.304 4.624 4.320 0.000 0.000 0.209 80 A C 1.361 178.734 177.584 -0.352 0.000 1.187 80 A CA 0.744 52.407 52.037 -0.623 0.000 0.823 80 A CB -0.157 18.084 19.000 -1.265 0.000 0.846 80 A HN 0.475 nan 8.150 nan 0.000 0.486 81 G N -0.807 107.843 108.800 -0.251 0.000 2.143 81 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 81 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 81 G C 0.047 174.906 174.900 -0.069 0.000 0.981 81 G CA 0.300 45.332 45.100 -0.112 0.000 0.665 81 G HN 0.491 nan 8.290 nan 0.000 0.528 82 I N 1.437 121.914 120.570 -0.155 0.000 2.396 82 I HA 0.531 4.701 4.170 0.000 0.000 0.292 82 I C 1.336 177.376 176.117 -0.128 0.000 0.999 82 I CA -0.326 60.909 61.300 -0.107 0.000 1.310 82 I CB 1.391 39.299 38.000 -0.154 0.000 1.404 82 I HN 0.125 nan 8.210 nan 0.000 0.496 83 G N 4.833 113.528 108.800 -0.174 0.000 2.539 83 G HA2 0.433 4.393 3.960 0.000 0.000 0.258 83 G HA3 0.433 4.393 3.960 0.000 0.000 0.258 83 G C -1.271 173.227 174.900 -0.669 0.000 1.202 83 G CA 0.006 44.890 45.100 -0.361 0.000 0.851 83 G HN 0.442 nan 8.290 nan 0.000 0.556 84 F N 0.173 119.655 119.950 -0.780 0.000 2.619 84 F HA 0.671 5.198 4.527 0.000 0.000 0.308 84 F C -0.506 175.015 175.800 -0.465 0.000 1.097 84 F CA -1.023 56.552 58.000 -0.709 0.000 0.953 84 F CB 2.375 41.161 39.000 -0.357 0.000 1.287 84 F HN 0.627 nan 8.300 nan 0.000 0.446 85 S N 3.329 118.132 115.700 -1.495 0.000 2.543 85 S HA 0.880 5.350 4.470 0.000 0.000 0.273 85 S C -1.148 172.773 174.600 -1.133 0.000 1.152 85 S CA 0.067 57.649 58.200 -1.031 0.000 0.910 85 S CB 1.107 64.164 63.200 -0.238 0.000 1.105 85 S HN 1.228 nan 8.310 nan 0.000 0.465 86 A N 2.538 124.916 122.820 -0.737 0.000 2.580 86 A HA 0.958 5.278 4.320 0.000 0.000 0.275 86 A C 0.090 177.606 177.584 -0.113 0.000 1.321 86 A CA -0.188 51.678 52.037 -0.286 0.000 0.924 86 A CB 0.484 19.444 19.000 -0.066 0.000 1.512 86 A HN 1.629 nan 8.150 nan 0.000 0.492 87 A N 0.892 123.704 122.820 -0.014 0.000 3.204 87 A HA 0.615 4.935 4.320 0.000 0.000 0.327 87 A C -2.743 174.858 177.584 0.029 0.000 0.998 87 A CA -1.413 50.635 52.037 0.019 0.000 0.891 87 A CB -0.289 18.737 19.000 0.044 0.000 1.061 87 A HN 0.460 nan 8.150 nan 0.000 0.478 88 P HA 0.129 nan 4.420 nan 0.000 0.265 88 P C 1.169 178.486 177.300 0.028 0.000 1.187 88 P CA 1.943 65.062 63.100 0.032 0.000 0.766 88 P CB 0.684 32.402 31.700 0.031 0.000 0.820 89 G N 2.130 110.946 108.800 0.026 0.000 2.205 89 G HA2 -0.427 3.533 3.960 0.000 0.000 0.269 89 G HA3 -0.427 3.533 3.960 0.000 0.000 0.269 89 G C 1.179 176.087 174.900 0.014 0.000 0.977 89 G CA 0.528 45.638 45.100 0.016 0.000 0.652 89 G HN 0.749 nan 8.290 nan 0.000 0.539 90 C N 0.169 119.483 119.300 0.023 0.000 2.413 90 C HA -0.030 4.430 4.460 0.000 0.000 0.277 90 C C 2.146 177.145 174.990 0.015 0.000 1.265 90 C CA 1.606 60.637 59.018 0.022 0.000 1.752 90 C CB -0.920 26.840 27.740 0.034 0.000 1.998 90 C HN 0.816 nan 8.230 nan 0.000 0.489 91 N N 1.526 120.239 118.700 0.021 0.000 2.251 91 N HA 0.356 5.096 4.740 0.000 0.000 0.217 91 N C 1.052 176.561 175.510 -0.002 0.000 1.124 91 N CA 0.630 53.691 53.050 0.017 0.000 0.843 91 N CB -0.439 38.074 38.487 0.044 0.000 1.024 91 N HN 0.630 nan 8.380 nan 0.000 0.501 92 A N 0.746 123.560 122.820 -0.011 0.000 1.929 92 A HA 0.135 4.455 4.320 0.000 0.000 0.216 92 A C 2.051 179.604 177.584 -0.051 0.000 1.176 92 A CA 0.560 52.581 52.037 -0.026 0.000 0.628 92 A CB -0.478 18.507 19.000 -0.025 0.000 0.816 92 A HN 0.299 nan 8.150 nan 0.000 0.444 93 I N -0.202 120.330 120.570 -0.064 0.000 2.394 93 I HA -0.242 3.928 4.170 0.000 0.000 0.251 93 I C 2.936 178.968 176.117 -0.141 0.000 1.136 93 I CA 0.799 62.031 61.300 -0.112 0.000 1.425 93 I CB -0.294 37.634 38.000 -0.120 0.000 1.079 93 I HN 0.364 nan 8.210 nan 0.000 0.425 94 A N 0.695 123.458 122.820 -0.095 0.000 1.892 94 A HA -0.190 4.130 4.320 0.000 0.000 0.218 94 A C 2.406 179.973 177.584 -0.028 0.000 1.188 94 A CA 2.111 54.100 52.037 -0.081 0.000 0.631 94 A CB -1.019 17.956 19.000 -0.042 0.000 0.822 94 A HN 0.247 nan 8.150 nan 0.000 0.447 95 V N -0.414 119.492 119.914 -0.013 0.000 2.358 95 V HA -0.210 3.910 4.120 0.000 0.000 0.246 95 V C 2.554 178.715 176.094 0.111 0.000 1.047 95 V CA 1.831 64.153 62.300 0.035 0.000 1.035 95 V CB -0.821 31.009 31.823 0.011 0.000 0.658 95 V HN 0.372 nan 8.190 nan 0.000 0.452 96 V N 0.133 120.062 119.914 0.025 0.000 2.343 96 V HA -0.273 3.847 4.120 0.000 0.000 0.247 96 V C 2.351 178.535 176.094 0.150 0.000 1.051 96 V CA 2.141 64.481 62.300 0.066 0.000 1.036 96 V CB -0.677 31.154 31.823 0.013 0.000 0.654 96 V HN 0.618 nan 8.190 nan 0.000 0.451 97 E N -1.318 118.832 120.200 -0.083 0.000 2.358 97 E HA -0.172 4.178 4.350 0.000 0.000 0.195 97 E C 1.948 178.711 176.600 0.271 0.000 1.010 97 E CA 0.946 57.210 56.400 -0.227 0.000 0.856 97 E CB -0.130 29.027 29.700 -0.904 0.000 0.795 97 E HN 0.811 nan 8.360 nan 0.000 0.504 98 Y N 0.707 121.116 120.300 0.183 0.000 2.184 98 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 98 Y C 2.073 178.139 175.900 0.276 0.000 1.129 98 Y CA 1.029 59.327 58.100 0.330 0.000 1.144 98 Y CB -0.072 38.517 38.460 0.215 0.000 0.995 98 Y HN -0.195 nan 8.280 nan 0.000 0.513 99 V N 0.124 120.297 119.914 0.432 0.000 2.295 99 V HA -0.296 3.824 4.120 0.000 0.000 0.246 99 V C 2.110 178.278 176.094 0.123 0.000 1.049 99 V CA 2.141 64.592 62.300 0.252 0.000 1.024 99 V CB -0.923 31.011 31.823 0.185 0.000 0.648 99 V HN 0.391 nan 8.190 nan 0.000 0.447 100 F N 0.356 120.433 119.950 0.211 0.000 2.095 100 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 100 F C 2.875 178.841 175.800 0.277 0.000 1.104 100 F CA 2.007 60.175 58.000 0.280 0.000 1.232 100 F CB -0.856 38.433 39.000 0.482 0.000 0.987 100 F HN 0.071 nan 8.300 nan 0.000 0.475 101 S N -0.320 115.681 115.700 0.502 0.000 2.365 101 S HA -0.275 4.195 4.470 0.000 0.000 0.225 101 S C 2.269 177.005 174.600 0.226 0.000 1.039 101 S CA 1.397 59.832 58.200 0.392 0.000 1.033 101 S CB -0.604 62.729 63.200 0.221 0.000 0.887 101 S HN 0.347 nan 8.310 nan 0.000 0.447 102 A N 1.021 123.864 122.820 0.038 0.000 1.898 102 A HA 0.102 4.422 4.320 0.000 0.000 0.216 102 A C 2.232 179.860 177.584 0.075 0.000 1.181 102 A CA 1.240 53.269 52.037 -0.014 0.000 0.620 102 A CB -0.726 18.208 19.000 -0.110 0.000 0.819 102 A HN 0.556 nan 8.150 nan 0.000 0.442 103 L N -0.401 120.880 121.223 0.096 0.000 1.994 103 L HA -0.108 4.232 4.340 0.000 0.000 0.208 103 L C 1.262 178.187 176.870 0.092 0.000 1.071 103 L CA 0.510 55.416 54.840 0.110 0.000 0.745 103 L CB -0.670 41.429 42.059 0.066 0.000 0.892 103 L HN 0.329 nan 8.230 nan 0.000 0.431 107 A N 0.388 122.910 122.820 -0.497 0.000 1.969 107 A HA -0.181 4.139 4.320 0.000 0.000 0.218 107 A C 1.925 179.072 177.584 -0.727 0.000 1.169 107 A CA 2.044 53.319 52.037 -1.270 0.000 0.635 107 A CB -0.234 18.289 19.000 -0.796 0.000 0.810 107 A HN 0.519 nan 8.150 nan 0.000 0.445 108 E N -0.376 119.614 120.200 -0.349 0.000 2.112 108 E HA -0.142 4.208 4.350 0.000 0.000 0.190 108 E C 2.252 178.767 176.600 -0.142 0.000 0.979 108 E CA 0.569 56.845 56.400 -0.207 0.000 0.814 108 E CB -0.200 29.425 29.700 -0.126 0.000 0.762 108 E HN 0.552 nan 8.360 nan 0.000 0.460 109 R N 0.234 120.670 120.500 -0.106 0.000 2.096 109 R HA -0.116 4.224 4.340 0.000 0.000 0.235 109 R C 0.657 176.950 176.300 -0.012 0.000 1.127 109 R CA 1.780 57.859 56.100 -0.035 0.000 0.968 109 R CB 0.108 30.410 30.300 0.002 0.000 0.861 109 R HN 0.162 nan 8.270 nan 0.000 0.440 110 D N -1.356 119.035 120.400 -0.015 0.000 2.369 110 D HA 0.128 4.769 4.640 0.000 0.000 0.211 110 D C 0.457 176.820 176.300 0.104 0.000 1.077 110 D CA 0.742 54.807 54.000 0.108 0.000 0.842 110 D CB 0.870 41.858 40.800 0.313 0.000 0.947 110 D HN 0.435 nan 8.370 nan 0.000 0.509 111 G N 1.755 110.522 108.800 -0.055 0.000 2.272 111 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 111 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 111 G C 0.049 174.982 174.900 0.055 0.000 1.067 111 G CA 0.567 45.648 45.100 -0.032 0.000 0.902 111 G HN 0.397 nan 8.290 nan 0.000 0.500 112 F N -1.088 118.864 119.950 0.004 0.000 2.594 112 F HA 0.892 5.419 4.527 0.000 0.000 0.335 112 F C 0.181 175.984 175.800 0.004 0.000 1.058 112 F CA -1.454 56.548 58.000 0.004 0.000 0.981 112 F CB 1.461 40.464 39.000 0.005 0.000 1.289 112 F HN 0.268 nan 8.300 nan 0.000 0.490 113 S N 1.965 117.815 115.700 0.250 0.000 2.457 113 S HA 0.349 4.819 4.470 0.000 0.000 0.289 113 S C 0.815 175.578 174.600 0.271 0.000 1.163 113 S CA -0.774 57.513 58.200 0.145 0.000 1.078 113 S CB 0.592 63.849 63.200 0.095 0.000 0.987 113 S HN 0.867 nan 8.310 nan 0.000 0.482 114 L N 4.483 125.824 121.223 0.197 0.000 2.127 114 L HA -0.107 4.233 4.340 0.000 0.000 0.211 114 L C 2.492 179.455 176.870 0.154 0.000 1.089 114 L CA 1.318 56.294 54.840 0.226 0.000 0.757 114 L CB -0.261 41.898 42.059 0.167 0.000 0.899 114 L HN 0.731 nan 8.230 nan 0.000 0.434 115 R N -0.380 120.187 120.500 0.112 0.000 2.189 115 R HA -0.112 4.228 4.340 0.000 0.000 0.223 115 R C 1.177 177.516 176.300 0.064 0.000 1.092 115 R CA 0.894 57.041 56.100 0.078 0.000 0.989 115 R CB -0.133 30.201 30.300 0.056 0.000 0.876 115 R HN 0.343 nan 8.270 nan 0.000 0.457 116 D N 0.214 120.662 120.400 0.079 0.000 2.349 116 D HA -0.003 4.637 4.640 0.000 0.000 0.224 116 D C 0.263 176.576 176.300 0.022 0.000 1.029 116 D CA 0.531 54.561 54.000 0.050 0.000 0.879 116 D CB 0.258 41.093 40.800 0.059 0.000 0.906 116 D HN -0.024 nan 8.370 nan 0.000 0.528 117 R N 0.224 120.743 120.500 0.032 0.000 2.549 117 R HA 0.469 4.809 4.340 0.000 0.000 0.267 117 R C 0.163 176.454 176.300 -0.014 0.000 1.045 117 R CA -0.209 55.879 56.100 -0.020 0.000 1.115 117 R CB 0.481 30.773 30.300 -0.013 0.000 1.121 117 R HN -0.176 nan 8.270 nan 0.000 0.543 118 T N 2.193 116.727 114.554 -0.034 0.000 2.792 118 T HA 0.533 4.883 4.350 0.000 0.000 0.280 118 T C 0.220 174.899 174.700 -0.036 0.000 0.990 118 T CA -0.502 61.581 62.100 -0.027 0.000 0.960 118 T CB 0.985 69.835 68.868 -0.029 0.000 0.939 118 T HN 0.278 nan 8.240 nan 0.000 0.439 119 I N 2.625 123.177 120.570 -0.030 0.000 2.362 119 I HA 0.453 4.623 4.170 0.000 0.000 0.289 119 I C 0.836 176.924 176.117 -0.048 0.000 0.994 119 I CA -0.850 60.426 61.300 -0.040 0.000 1.158 119 I CB 1.586 39.564 38.000 -0.036 0.000 1.315 119 I HN 0.696 nan 8.210 nan 0.000 0.451 120 G N 7.505 116.263 108.800 -0.069 0.000 2.327 120 G HA2 0.609 4.569 3.960 0.000 0.000 0.302 120 G HA3 0.609 4.569 3.960 0.000 0.000 0.302 120 G C -0.431 174.396 174.900 -0.122 0.000 1.113 120 G CA -0.401 44.645 45.100 -0.091 0.000 0.921 120 G HN 0.539 nan 8.290 nan 0.000 0.425 121 I N 2.652 123.174 120.570 -0.080 0.000 2.312 121 I HA 0.184 4.354 4.170 0.000 0.000 0.290 121 I C -0.319 175.748 176.117 -0.083 0.000 1.008 121 I CA -0.769 60.502 61.300 -0.048 0.000 1.226 121 I CB 1.909 39.916 38.000 0.011 0.000 1.371 121 I HN 0.027 nan 8.210 nan 0.000 0.468 122 V N 5.620 125.419 119.914 -0.193 0.000 2.328 122 V HA 0.684 4.804 4.120 0.000 0.000 0.278 122 V C 0.508 176.584 176.094 -0.030 0.000 1.021 122 V CA -0.493 61.690 62.300 -0.194 0.000 0.838 122 V CB 0.702 32.208 31.823 -0.528 0.000 0.999 122 V HN 1.069 nan 8.190 nan 0.000 0.447 123 G N 3.785 112.601 108.800 0.027 0.000 3.251 123 G HA2 -0.068 3.892 3.960 0.000 0.000 0.680 123 G HA3 -0.068 3.892 3.960 0.000 0.000 0.680 123 G C -0.723 174.222 174.900 0.074 0.000 1.129 123 G CA -0.446 44.685 45.100 0.052 0.000 0.994 123 G HN 0.880 nan 8.290 nan 0.000 0.450 124 V N 3.145 123.098 119.914 0.066 0.000 2.622 124 V HA 0.655 4.775 4.120 0.000 0.000 0.296 124 V C 1.366 177.493 176.094 0.055 0.000 1.174 124 V CA 0.568 62.917 62.300 0.082 0.000 1.391 124 V CB 0.068 32.004 31.823 0.189 0.000 1.553 124 V HN 1.176 nan 8.190 nan 0.000 0.581 125 G N 0.617 109.431 108.800 0.024 0.000 3.227 125 G HA2 0.147 4.107 3.960 0.000 0.000 0.171 125 G HA3 0.147 4.107 3.960 0.000 0.000 0.171 125 G C 0.862 175.764 174.900 0.003 0.000 1.463 125 G CA -0.115 44.993 45.100 0.015 0.000 1.016 125 G HN 0.316 nan 8.290 nan 0.000 0.594 126 N N -0.455 118.245 118.700 0.001 0.000 2.104 126 N HA -0.133 4.607 4.740 0.000 0.000 0.190 126 N C 2.276 177.764 175.510 -0.037 0.000 1.024 126 N CA 1.299 54.345 53.050 -0.007 0.000 0.853 126 N CB -0.267 38.222 38.487 0.003 0.000 1.008 126 N HN 0.130 nan 8.380 nan 0.000 0.424 127 V N 0.474 120.349 119.914 -0.065 0.000 2.331 127 V HA -0.017 4.103 4.120 0.000 0.000 0.242 127 V C 2.461 178.409 176.094 -0.243 0.000 1.034 127 V CA 1.801 64.009 62.300 -0.154 0.000 1.027 127 V CB -1.038 30.677 31.823 -0.180 0.000 0.667 127 V HN 0.292 nan 8.190 nan 0.000 0.457 128 G N 0.542 109.204 108.800 -0.229 0.000 2.442 128 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 128 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 128 G C 1.845 176.699 174.900 -0.077 0.000 1.141 128 G CA 1.500 46.488 45.100 -0.186 0.000 0.763 128 G HN 0.628 nan 8.290 nan 0.000 0.554 129 S N 0.279 115.960 115.700 -0.031 0.000 2.406 129 S HA 0.017 4.487 4.470 0.000 0.000 0.228 129 S C 2.215 176.812 174.600 -0.004 0.000 1.020 129 S CA 0.837 59.037 58.200 -0.001 0.000 0.965 129 S CB -0.227 62.986 63.200 0.022 0.000 0.798 129 S HN 0.408 nan 8.310 nan 0.000 0.488 130 R N 0.280 120.767 120.500 -0.021 0.000 2.092 130 R HA 0.129 4.469 4.340 0.000 0.000 0.231 130 R C 2.329 178.643 176.300 0.024 0.000 1.119 130 R CA 1.138 57.235 56.100 -0.004 0.000 0.970 130 R CB -0.548 29.738 30.300 -0.024 0.000 0.864 130 R HN 0.387 nan 8.270 nan 0.000 0.440 131 L N 1.360 122.573 121.223 -0.016 0.000 2.017 131 L HA -0.208 4.132 4.340 0.000 0.000 0.208 131 L C 2.412 179.319 176.870 0.062 0.000 1.073 131 L CA 1.821 56.676 54.840 0.025 0.000 0.745 131 L CB -0.701 41.293 42.059 -0.108 0.000 0.894 131 L HN 0.181 nan 8.230 nan 0.000 0.432 132 Q N -1.016 118.795 119.800 0.018 0.000 2.014 132 Q HA -0.263 4.077 4.340 0.000 0.000 0.207 132 Q C 1.974 178.008 176.000 0.056 0.000 0.993 132 Q CA 2.957 58.776 55.803 0.026 0.000 0.850 132 Q CB -0.343 28.398 28.738 0.005 0.000 0.916 132 Q HN 0.580 nan 8.270 nan 0.000 0.417 133 T N 0.858 115.444 114.554 0.054 0.000 2.699 133 T HA -0.173 4.177 4.350 0.000 0.000 0.268 133 T C 1.750 176.511 174.700 0.101 0.000 1.036 133 T CA 1.791 63.928 62.100 0.062 0.000 1.147 133 T CB -0.177 68.720 68.868 0.049 0.000 0.862 133 T HN 0.382 nan 8.240 nan 0.000 0.446 134 R N 0.263 120.858 120.500 0.158 0.000 2.153 134 R HA 0.203 4.543 4.340 0.000 0.000 0.218 134 R C 2.378 178.866 176.300 0.312 0.000 1.072 134 R CA 0.562 56.798 56.100 0.226 0.000 0.990 134 R CB -0.300 30.163 30.300 0.271 0.000 0.889 134 R HN 0.362 nan 8.270 nan 0.000 0.452 135 L N 0.607 122.001 121.223 0.284 0.000 2.072 135 L HA -0.104 4.236 4.340 0.000 0.000 0.205 135 L C 2.085 179.038 176.870 0.138 0.000 1.079 135 L CA 1.312 56.288 54.840 0.226 0.000 0.752 135 L CB -0.298 41.829 42.059 0.114 0.000 0.906 135 L HN 0.170 nan 8.230 nan 0.000 0.436 136 E N 0.376 120.634 120.200 0.097 0.000 2.085 136 E HA -0.246 4.104 4.350 0.000 0.000 0.194 136 E C 2.316 178.954 176.600 0.064 0.000 0.994 136 E CA 1.227 57.664 56.400 0.061 0.000 0.801 136 E CB -0.205 29.518 29.700 0.038 0.000 0.743 136 E HN 0.484 nan 8.360 nan 0.000 0.453 137 A N 1.109 123.976 122.820 0.079 0.000 1.917 137 A HA -0.201 4.119 4.320 0.000 0.000 0.219 137 A C 2.102 179.725 177.584 0.066 0.000 1.182 137 A CA 1.287 53.365 52.037 0.067 0.000 0.633 137 A CB -0.682 18.364 19.000 0.077 0.000 0.819 137 A HN 0.195 nan 8.150 nan 0.000 0.448 138 L N -1.123 120.159 121.223 0.098 0.000 2.610 138 L HA 0.102 4.442 4.340 0.000 0.000 0.232 138 L C 1.652 178.561 176.870 0.066 0.000 1.149 138 L CA 0.486 55.381 54.840 0.091 0.000 0.872 138 L CB -0.456 41.694 42.059 0.151 0.000 0.992 138 L HN 0.643 nan 8.230 nan 0.000 0.447 139 G N 0.991 109.825 108.800 0.055 0.000 2.176 139 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 139 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 139 G C 0.134 175.060 174.900 0.043 0.000 1.024 139 G CA -0.138 44.985 45.100 0.039 0.000 0.755 139 G HN 0.310 nan 8.290 nan 0.000 0.507 140 I N 0.426 121.032 120.570 0.059 0.000 2.395 140 I HA 0.258 4.428 4.170 0.000 0.000 0.289 140 I C 1.203 177.339 176.117 0.031 0.000 1.023 140 I CA -0.810 60.522 61.300 0.053 0.000 1.350 140 I CB 0.999 39.045 38.000 0.076 0.000 1.409 140 I HN 0.224 nan 8.210 nan 0.000 0.507 141 R N 5.226 125.737 120.500 0.018 0.000 2.421 141 R HA 0.167 4.507 4.340 0.000 0.000 0.305 141 R C -0.469 175.829 176.300 -0.004 0.000 1.039 141 R CA 0.029 56.131 56.100 0.003 0.000 1.003 141 R CB 0.420 30.719 30.300 -0.002 0.000 0.959 141 R HN 0.758 nan 8.270 nan 0.000 0.427 142 T N 2.398 116.946 114.554 -0.010 0.000 2.863 142 T HA 0.487 4.838 4.350 0.000 0.000 0.285 142 T C -0.303 174.379 174.700 -0.029 0.000 1.009 142 T CA -0.966 61.123 62.100 -0.018 0.000 0.989 142 T CB 1.304 70.164 68.868 -0.013 0.000 1.004 142 T HN 0.420 nan 8.240 nan 0.000 0.455 143 L N 3.042 124.245 121.223 -0.032 0.000 2.333 143 L HA 0.559 4.899 4.340 0.000 0.000 0.280 143 L C -0.467 176.386 176.870 -0.029 0.000 1.004 143 L CA -1.061 53.759 54.840 -0.034 0.000 0.820 143 L CB 1.641 43.682 42.059 -0.029 0.000 1.247 143 L HN 0.516 nan 8.230 nan 0.000 0.416 144 L N 2.940 124.147 121.223 -0.027 0.000 2.309 144 L HA 0.518 4.858 4.340 0.000 0.000 0.282 144 L C -0.467 176.462 176.870 0.098 0.000 1.036 144 L CA -0.445 54.407 54.840 0.020 0.000 0.806 144 L CB 1.854 43.890 42.059 -0.038 0.000 1.220 144 L HN 0.619 nan 8.230 nan 0.000 0.429 145 C N 3.090 122.458 119.300 0.115 0.000 2.364 145 C HA 0.557 5.017 4.460 0.000 0.000 0.324 145 C C -0.824 174.238 174.990 0.121 0.000 1.234 145 C CA -0.254 58.839 59.018 0.126 0.000 1.417 145 C CB 0.594 28.356 27.740 0.037 0.000 2.101 145 C HN 0.904 nan 8.230 nan 0.000 0.466 146 D N 6.334 126.789 120.400 0.093 0.000 2.826 146 D HA 0.225 4.865 4.640 0.000 0.000 0.239 146 D C -2.071 174.056 176.300 -0.287 0.000 1.329 146 D CA -0.653 53.277 54.000 -0.117 0.000 0.854 146 D CB 1.483 42.173 40.800 -0.184 0.000 1.494 146 D HN 0.254 nan 8.370 nan 0.000 0.540 147 P HA -0.038 nan 4.420 nan 0.000 0.216 147 P C -1.672 175.415 177.300 -0.354 0.000 1.150 147 P CA 0.855 63.867 63.100 -0.147 0.000 0.837 147 P CB -0.193 31.568 31.700 0.101 0.000 0.786 148 P HA -0.067 nan 4.420 nan 0.000 0.216 148 P C 1.524 178.600 177.300 -0.373 0.000 1.153 148 P CA 1.438 64.170 63.100 -0.613 0.000 0.848 148 P CB -0.275 31.043 31.700 -0.637 0.000 0.787 149 R N -0.473 119.766 120.500 -0.435 0.000 2.105 149 R HA -0.078 4.262 4.340 0.000 0.000 0.239 149 R C 2.193 178.192 176.300 -0.502 0.000 1.135 149 R CA 1.563 57.388 56.100 -0.460 0.000 0.967 149 R CB -0.919 29.023 30.300 -0.596 0.000 0.861 149 R HN 0.162 nan 8.270 nan 0.000 0.442 150 A N 0.971 123.421 122.820 -0.616 0.000 1.897 150 A HA -0.012 4.308 4.320 0.000 0.000 0.215 150 A C 2.321 179.842 177.584 -0.106 0.000 1.181 150 A CA 1.373 53.222 52.037 -0.313 0.000 0.620 150 A CB -0.457 18.433 19.000 -0.183 0.000 0.821 150 A HN 0.366 nan 8.150 nan 0.000 0.443 151 A N -0.157 122.606 122.820 -0.095 0.000 1.969 151 A HA -0.116 4.204 4.320 0.000 0.000 0.218 151 A C 2.157 179.732 177.584 -0.015 0.000 1.169 151 A CA 1.395 53.426 52.037 -0.009 0.000 0.635 151 A CB -0.382 18.660 19.000 0.070 0.000 0.810 151 A HN 0.532 nan 8.150 nan 0.000 0.445 152 R N -1.652 118.815 120.500 -0.054 0.000 2.276 152 R HA 0.169 4.509 4.340 0.000 0.000 0.203 152 R C 1.258 177.549 176.300 -0.014 0.000 1.017 152 R CA 0.619 56.701 56.100 -0.031 0.000 1.010 152 R CB -0.040 30.231 30.300 -0.049 0.000 0.900 152 R HN 0.692 nan 8.270 nan 0.000 0.469 153 G N 1.045 109.837 108.800 -0.013 0.000 2.148 153 G HA2 -0.196 3.764 3.960 0.000 0.000 0.203 153 G HA3 -0.196 3.764 3.960 0.000 0.000 0.203 153 G C -0.596 174.333 174.900 0.048 0.000 0.993 153 G CA -0.262 44.850 45.100 0.021 0.000 0.661 153 G HN 0.245 nan 8.290 nan 0.000 0.518 154 D N 1.094 121.520 120.400 0.043 0.000 2.400 154 D HA 0.387 5.027 4.640 0.000 0.000 0.238 154 D C 0.936 177.373 176.300 0.228 0.000 1.157 154 D CA 0.349 54.419 54.000 0.116 0.000 0.889 154 D CB 0.567 41.435 40.800 0.114 0.000 1.199 154 D HN 0.491 nan 8.370 nan 0.000 0.436 155 E N -0.271 120.041 120.200 0.186 0.000 2.373 155 E HA 0.516 4.866 4.350 0.000 0.000 0.263 155 E C 0.220 176.907 176.600 0.145 0.000 1.073 155 E CA -0.346 56.140 56.400 0.143 0.000 0.894 155 E CB 0.934 30.673 29.700 0.064 0.000 1.008 155 E HN 0.547 nan 8.360 nan 0.000 0.420 156 G N 1.800 110.557 108.800 -0.071 0.000 2.326 156 G HA2 -0.094 3.866 3.960 0.000 0.000 0.478 156 G HA3 -0.094 3.866 3.960 0.000 0.000 0.478 156 G C -1.424 173.077 174.900 -0.665 0.000 1.551 156 G CA -0.995 43.789 45.100 -0.527 0.000 0.946 156 G HN 0.509 nan 8.290 nan 0.000 0.671 157 D N 0.719 120.756 120.400 -0.604 0.000 2.619 157 D HA 0.452 5.092 4.640 0.000 0.000 0.224 157 D C 0.083 176.147 176.300 -0.393 0.000 1.133 157 D CA -0.292 53.494 54.000 -0.357 0.000 1.017 157 D CB -0.491 40.187 40.800 -0.203 0.000 1.077 157 D HN 0.219 nan 8.370 nan 0.000 0.503 158 F N 2.666 122.616 119.950 0.001 0.000 2.472 158 F HA 0.329 4.856 4.527 0.000 0.000 0.364 158 F C 1.345 177.147 175.800 0.004 0.000 1.090 158 F CA -0.351 57.649 58.000 -0.000 0.000 1.188 158 F CB 0.525 39.525 39.000 0.001 0.000 1.105 158 F HN -0.100 nan 8.300 nan 0.000 0.536 159 R N 0.551 121.147 120.500 0.160 0.000 2.828 159 R HA 0.477 4.817 4.340 0.000 0.000 0.264 159 R C -0.028 176.328 176.300 0.094 0.000 1.022 159 R CA -0.812 55.342 56.100 0.091 0.000 1.021 159 R CB 1.103 31.428 30.300 0.042 0.000 1.163 159 R HN 0.669 nan 8.270 nan 0.000 0.494 160 T N -1.620 112.975 114.554 0.069 0.000 2.868 160 T HA 0.088 4.438 4.350 0.000 0.000 0.292 160 T C 1.394 176.126 174.700 0.053 0.000 1.028 160 T CA -0.694 61.445 62.100 0.066 0.000 1.059 160 T CB 0.693 69.595 68.868 0.056 0.000 0.991 160 T HN 0.376 nan 8.240 nan 0.000 0.531 161 L N 1.038 122.297 121.223 0.059 0.000 2.081 161 L HA -0.072 4.268 4.340 0.000 0.000 0.212 161 L C 2.045 178.940 176.870 0.041 0.000 1.080 161 L CA 1.940 56.811 54.840 0.051 0.000 0.754 161 L CB -1.075 41.033 42.059 0.081 0.000 0.893 161 L HN 0.754 nan 8.230 nan 0.000 0.433 162 D N -0.343 120.083 120.400 0.042 0.000 2.123 162 D HA -0.211 4.429 4.640 0.000 0.000 0.196 162 D C 2.059 178.373 176.300 0.022 0.000 0.992 162 D CA 1.538 55.558 54.000 0.032 0.000 0.833 162 D CB 0.006 40.824 40.800 0.031 0.000 0.954 162 D HN 0.544 nan 8.370 nan 0.000 0.455 163 E N -0.101 120.112 120.200 0.022 0.000 2.077 163 E HA -0.159 4.191 4.350 0.000 0.000 0.193 163 E C 2.147 178.749 176.600 0.003 0.000 0.989 163 E CA 0.469 56.876 56.400 0.013 0.000 0.800 163 E CB -0.006 29.704 29.700 0.015 0.000 0.746 163 E HN 0.117 nan 8.360 nan 0.000 0.452 164 L N 0.137 121.360 121.223 -0.000 0.000 2.017 164 L HA -0.170 4.170 4.340 0.000 0.000 0.208 164 L C 2.310 179.171 176.870 -0.016 0.000 1.073 164 L CA 1.175 56.004 54.840 -0.019 0.000 0.745 164 L CB -0.547 41.487 42.059 -0.042 0.000 0.894 164 L HN 0.028 nan 8.230 nan 0.000 0.432 165 V N -0.942 118.972 119.914 -0.000 0.000 2.407 165 V HA -0.321 3.799 4.120 0.000 0.000 0.248 165 V C 2.429 178.524 176.094 0.001 0.000 1.055 165 V CA 1.595 63.900 62.300 0.008 0.000 1.049 165 V CB -0.560 31.279 31.823 0.026 0.000 0.662 165 V HN 0.540 nan 8.190 nan 0.000 0.455 166 Q N -0.902 118.899 119.800 0.002 0.000 2.230 166 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 166 Q C 1.910 177.905 176.000 -0.008 0.000 0.963 166 Q CA 1.069 56.871 55.803 -0.001 0.000 0.866 166 Q CB 0.085 28.824 28.738 0.002 0.000 0.931 166 Q HN 0.577 nan 8.270 nan 0.000 0.452 167 E N -0.913 119.279 120.200 -0.012 0.000 2.485 167 E HA 0.210 4.560 4.350 0.000 0.000 0.213 167 E C -0.256 176.329 176.600 -0.026 0.000 0.923 167 E CA 0.093 56.482 56.400 -0.017 0.000 1.054 167 E CB 0.881 30.573 29.700 -0.015 0.000 1.077 167 E HN 0.126 nan 8.360 nan 0.000 0.509 168 A N 1.981 124.784 122.820 -0.030 0.000 2.310 168 A HA 0.320 4.640 4.320 0.000 0.000 0.299 168 A C 0.213 177.769 177.584 -0.045 0.000 1.147 168 A CA -0.365 51.648 52.037 -0.040 0.000 0.818 168 A CB 0.408 19.378 19.000 -0.050 0.000 1.096 168 A HN 0.001 nan 8.150 nan 0.000 0.495 169 D N 0.343 120.708 120.400 -0.059 0.000 2.398 169 D HA 0.223 4.863 4.640 0.000 0.000 0.210 169 D C -0.212 176.039 176.300 -0.083 0.000 1.094 169 D CA 0.127 54.081 54.000 -0.078 0.000 0.839 169 D CB 0.141 40.876 40.800 -0.108 0.000 0.963 169 D HN 0.141 nan 8.370 nan 0.000 0.506 170 V N 0.906 120.780 119.914 -0.066 0.000 2.588 170 V HA 0.478 4.598 4.120 0.000 0.000 0.304 170 V C -1.236 174.824 176.094 -0.056 0.000 1.042 170 V CA -0.979 61.290 62.300 -0.053 0.000 0.877 170 V CB 2.186 33.983 31.823 -0.043 0.000 0.996 170 V HN 0.080 nan 8.190 nan 0.000 0.425 171 L N 4.173 125.367 121.223 -0.048 0.000 2.372 171 L HA 0.758 5.098 4.340 0.000 0.000 0.274 171 L C -0.285 176.511 176.870 -0.123 0.000 0.988 171 L CA 0.303 55.078 54.840 -0.109 0.000 0.833 171 L CB 1.999 44.017 42.059 -0.067 0.000 1.236 171 L HN 0.763 nan 8.230 nan 0.000 0.410 172 T N 4.836 119.258 114.554 -0.221 0.000 2.812 172 T HA 0.591 4.941 4.350 0.000 0.000 0.282 172 T C -0.924 173.531 174.700 -0.408 0.000 0.990 172 T CA -0.202 61.795 62.100 -0.172 0.000 0.960 172 T CB 0.212 69.088 68.868 0.013 0.000 0.948 172 T HN 0.243 nan 8.240 nan 0.000 0.438 173 F N 4.475 124.205 119.950 -0.366 0.000 2.410 173 F HA 0.444 4.971 4.527 0.000 0.000 0.349 173 F C 1.239 176.619 175.800 -0.700 0.000 1.117 173 F CA -0.513 57.266 58.000 -0.369 0.000 1.104 173 F CB 0.970 39.830 39.000 -0.234 0.000 1.122 173 F HN 0.600 nan 8.300 nan 0.000 0.483 174 H N 1.419 120.534 119.070 0.075 0.000 2.825 174 H HA 0.175 4.731 4.556 0.000 0.000 0.226 174 H C -0.292 175.036 175.328 0.000 0.000 1.414 174 H CA -0.270 55.791 56.048 0.021 0.000 1.198 174 H CB 0.549 30.307 29.762 -0.006 0.000 2.013 174 H HN 0.585 nan 8.280 nan 0.000 0.530 175 T N -1.110 113.479 114.554 0.058 0.000 2.949 175 T HA 0.551 4.901 4.350 0.000 0.000 0.287 175 T C -2.470 172.161 174.700 -0.114 0.000 1.034 175 T CA -2.003 60.081 62.100 -0.025 0.000 1.018 175 T CB 2.783 71.648 68.868 -0.005 0.000 1.135 175 T HN -0.016 nan 8.240 nan 0.000 0.532 176 P HA 0.357 nan 4.420 nan 0.000 0.279 176 P C -0.910 176.155 177.300 -0.391 0.000 1.282 176 P CA -0.829 62.069 63.100 -0.338 0.000 0.788 176 P CB 0.408 31.808 31.700 -0.501 0.000 1.139 177 L N 1.397 122.463 121.223 -0.261 0.000 2.268 177 L HA 0.316 4.656 4.340 0.000 0.000 0.289 177 L C -1.238 175.598 176.870 -0.057 0.000 1.064 177 L CA -0.408 54.348 54.840 -0.140 0.000 0.824 177 L CB -1.152 40.878 42.059 -0.048 0.000 1.202 177 L HN 0.105 nan 8.230 nan 0.000 0.433 178 Y N 4.588 124.905 120.300 0.028 0.000 2.328 178 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 178 Y C 1.034 176.939 175.900 0.008 0.000 0.966 178 Y CA -1.086 57.032 58.100 0.031 0.000 1.136 178 Y CB 1.555 40.055 38.460 0.067 0.000 1.170 178 Y HN 0.551 nan 8.280 nan 0.000 0.470 179 K N 1.480 121.972 120.400 0.154 0.000 2.418 179 K HA 0.041 4.361 4.320 0.000 0.000 0.195 179 K C -0.510 176.107 176.600 0.027 0.000 1.035 179 K CA 0.761 57.078 56.287 0.050 0.000 1.003 179 K CB 0.177 32.688 32.500 0.018 0.000 0.793 179 K HN 0.801 nan 8.250 nan 0.000 0.494 180 D N -1.696 118.728 120.400 0.039 0.000 2.992 180 D HA 0.378 5.018 4.640 0.000 0.000 0.349 180 D C 0.195 176.480 176.300 -0.024 0.000 1.393 180 D CA -0.025 53.977 54.000 0.005 0.000 0.887 180 D CB 0.148 40.935 40.800 -0.021 0.000 1.447 180 D HN 0.031 nan 8.370 nan 0.000 0.524 181 G N -1.046 107.716 108.800 -0.063 0.000 2.685 181 G HA2 -0.036 3.924 3.960 0.000 0.000 0.387 181 G HA3 -0.036 3.924 3.960 0.000 0.000 0.387 181 G C -2.296 172.508 174.900 -0.161 0.000 1.324 181 G CA -0.196 44.826 45.100 -0.130 0.000 0.878 181 G HN 0.586 nan 8.290 nan 0.000 0.527 182 P HA 0.113 nan 4.420 nan 0.000 0.226 182 P C 0.612 177.711 177.300 -0.334 0.000 1.153 182 P CA 1.242 64.108 63.100 -0.390 0.000 0.777 182 P CB -0.051 31.268 31.700 -0.634 0.000 0.794 183 Y N -0.851 119.470 120.300 0.035 0.000 2.607 183 Y HA 0.260 4.810 4.550 0.000 0.000 0.266 183 Y C 0.904 176.917 175.900 0.187 0.000 1.178 183 Y CA -1.583 56.586 58.100 0.114 0.000 1.226 183 Y CB -0.824 37.732 38.460 0.160 0.000 1.144 183 Y HN -0.163 nan 8.280 nan 0.000 0.528 184 K N 1.708 122.229 120.400 0.201 0.000 2.511 184 K HA -0.096 4.224 4.320 0.000 0.000 0.277 184 K C 0.940 177.647 176.600 0.177 0.000 1.025 184 K CA 1.255 57.648 56.287 0.176 0.000 1.112 184 K CB 0.469 33.017 32.500 0.078 0.000 0.859 184 K HN 0.420 nan 8.250 nan 0.000 0.485 185 T N 1.780 116.430 114.554 0.160 0.000 3.044 185 T HA 0.062 4.412 4.350 0.000 0.000 0.260 185 T C 0.426 175.143 174.700 0.029 0.000 1.019 185 T CA -0.539 61.613 62.100 0.087 0.000 0.921 185 T CB 0.137 69.026 68.868 0.037 0.000 1.053 185 T HN 0.428 nan 8.240 nan 0.000 0.533 186 L N 4.018 125.256 121.223 0.025 0.000 2.597 186 L HA 0.215 4.555 4.340 0.000 0.000 0.271 186 L C 0.356 177.251 176.870 0.041 0.000 1.157 186 L CA 0.734 55.554 54.840 -0.033 0.000 0.928 186 L CB -1.485 40.502 42.059 -0.120 0.000 1.216 186 L HN 0.575 nan 8.230 nan 0.000 0.481 187 H N 2.447 121.468 119.070 -0.081 0.000 2.903 187 H HA -0.229 4.327 4.556 0.000 0.000 0.285 187 H C 1.185 176.460 175.328 -0.089 0.000 1.231 187 H CA 0.345 56.338 56.048 -0.091 0.000 1.135 187 H CB -0.827 28.902 29.762 -0.054 0.000 1.328 187 H HN 0.625 nan 8.280 nan 0.000 0.388 188 L N 0.874 122.097 121.223 -0.000 0.000 2.013 188 L HA -0.032 4.308 4.340 0.000 0.000 0.212 188 L C 1.765 178.597 176.870 -0.064 0.000 1.073 188 L CA 2.446 57.282 54.840 -0.008 0.000 0.753 188 L CB -0.325 41.744 42.059 0.016 0.000 0.890 188 L HN 0.414 nan 8.230 nan 0.000 0.432 189 A N 0.413 123.075 122.820 -0.263 0.000 2.922 189 A HA 0.324 4.644 4.320 0.000 0.000 0.298 189 A C -0.380 177.104 177.584 -0.166 0.000 1.588 189 A CA -0.371 51.538 52.037 -0.212 0.000 1.288 189 A CB -1.238 17.531 19.000 -0.385 0.000 1.130 189 A HN 0.548 nan 8.150 nan 0.000 0.557 190 D N -0.016 120.330 120.400 -0.091 0.000 2.506 190 D HA 0.083 4.723 4.640 0.000 0.000 0.272 190 D C 1.005 177.261 176.300 -0.073 0.000 1.214 190 D CA -0.517 53.422 54.000 -0.102 0.000 1.067 190 D CB 0.215 40.992 40.800 -0.038 0.000 1.117 190 D HN 0.376 nan 8.370 nan 0.000 0.578 191 E N -0.800 119.360 120.200 -0.066 0.000 2.065 191 E HA -0.258 4.092 4.350 0.000 0.000 0.201 191 E C 1.612 178.199 176.600 -0.021 0.000 1.016 191 E CA 2.272 58.646 56.400 -0.042 0.000 0.818 191 E CB -0.174 29.507 29.700 -0.032 0.000 0.749 191 E HN 0.574 nan 8.360 nan 0.000 0.453 192 T N 1.706 116.253 114.554 -0.011 0.000 2.652 192 T HA -0.197 4.153 4.350 0.000 0.000 0.267 192 T C 1.936 176.640 174.700 0.007 0.000 1.039 192 T CA 1.413 63.514 62.100 0.001 0.000 1.153 192 T CB -0.399 68.475 68.868 0.008 0.000 0.863 192 T HN 0.212 nan 8.240 nan 0.000 0.428 193 L N 0.349 121.579 121.223 0.012 0.000 1.994 193 L HA -0.033 4.308 4.340 0.000 0.000 0.208 193 L C 2.369 179.251 176.870 0.021 0.000 1.071 193 L CA 1.465 56.322 54.840 0.028 0.000 0.745 193 L CB -0.337 41.752 42.059 0.050 0.000 0.892 193 L HN 0.242 nan 8.230 nan 0.000 0.431 194 I N -0.342 120.229 120.570 0.001 0.000 2.208 194 I HA -0.328 3.842 4.170 0.000 0.000 0.245 194 I C 2.745 178.861 176.117 -0.002 0.000 1.097 194 I CA 1.486 62.783 61.300 -0.004 0.000 1.363 194 I CB -0.400 37.582 38.000 -0.030 0.000 1.051 194 I HN 0.310 nan 8.210 nan 0.000 0.413 195 R N 1.242 121.739 120.500 -0.005 0.000 2.189 195 R HA -0.108 4.232 4.340 0.000 0.000 0.223 195 R C 2.138 178.438 176.300 0.000 0.000 1.092 195 R CA 1.050 57.148 56.100 -0.004 0.000 0.989 195 R CB -0.028 30.269 30.300 -0.005 0.000 0.876 195 R HN 0.301 nan 8.270 nan 0.000 0.457 196 R N 0.023 120.527 120.500 0.005 0.000 2.276 196 R HA 0.118 4.458 4.340 0.000 0.000 0.203 196 R C 0.320 176.623 176.300 0.005 0.000 1.017 196 R CA 0.021 56.125 56.100 0.007 0.000 1.010 196 R CB 0.006 30.314 30.300 0.012 0.000 0.900 196 R HN 0.129 nan 8.270 nan 0.000 0.469 197 L N 2.038 123.264 121.223 0.006 0.000 2.485 197 L HA 0.010 4.350 4.340 0.000 0.000 0.275 197 L C 0.395 177.260 176.870 -0.009 0.000 1.207 197 L CA 0.121 54.962 54.840 0.002 0.000 0.855 197 L CB 0.322 42.385 42.059 0.006 0.000 1.114 197 L HN -0.001 nan 8.230 nan 0.000 0.485 198 K N 3.307 123.697 120.400 -0.017 0.000 2.527 198 K HA 0.024 4.344 4.320 0.000 0.000 0.278 198 K C -2.205 174.376 176.600 -0.031 0.000 0.981 198 K CA -1.241 55.030 56.287 -0.026 0.000 1.009 198 K CB -0.149 32.330 32.500 -0.036 0.000 0.895 198 K HN 0.284 nan 8.250 nan 0.000 0.493 199 P HA -0.043 nan 4.420 nan 0.000 0.263 199 P C 0.445 177.718 177.300 -0.046 0.000 1.195 199 P CA 0.723 63.806 63.100 -0.028 0.000 0.762 199 P CB 0.596 32.283 31.700 -0.022 0.000 0.799 200 G N 2.095 110.867 108.800 -0.046 0.000 2.157 200 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 200 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 200 G C 0.474 175.312 174.900 -0.104 0.000 0.979 200 G CA -0.079 44.977 45.100 -0.073 0.000 0.650 200 G HN 0.838 nan 8.290 nan 0.000 0.529 201 A N -0.333 122.443 122.820 -0.073 0.000 2.520 201 A HA 0.581 4.901 4.320 0.000 0.000 0.235 201 A C 0.476 178.029 177.584 -0.051 0.000 1.065 201 A CA 0.621 52.618 52.037 -0.068 0.000 0.764 201 A CB 0.249 19.227 19.000 -0.037 0.000 1.002 201 A HN 0.906 nan 8.150 nan 0.000 0.502 202 I N 2.037 122.579 120.570 -0.047 0.000 2.382 202 I HA 0.248 4.418 4.170 0.000 0.000 0.286 202 I C -0.745 175.376 176.117 0.006 0.000 1.002 202 I CA -0.549 60.744 61.300 -0.012 0.000 1.135 202 I CB 1.555 39.553 38.000 -0.003 0.000 1.288 202 I HN 0.572 nan 8.210 nan 0.000 0.448 203 L N 9.023 130.258 121.223 0.022 0.000 2.282 203 L HA 0.625 4.965 4.340 0.000 0.000 0.288 203 L C -0.871 176.024 176.870 0.041 0.000 1.033 203 L CA 0.006 54.875 54.840 0.048 0.000 0.807 203 L CB 0.913 42.996 42.059 0.040 0.000 1.209 203 L HN 0.385 nan 8.230 nan 0.000 0.423 204 I N 4.823 125.434 120.570 0.068 0.000 2.436 204 I HA 0.407 4.577 4.170 0.000 0.000 0.289 204 I C -0.702 175.431 176.117 0.026 0.000 1.010 204 I CA -0.590 60.735 61.300 0.041 0.000 1.098 204 I CB 1.800 39.830 38.000 0.050 0.000 1.266 204 I HN 0.576 nan 8.210 nan 0.000 0.434 205 N N 5.075 123.737 118.700 -0.064 0.000 2.531 205 N HA 0.584 5.324 4.740 0.000 0.000 0.268 205 N C -0.513 174.876 175.510 -0.203 0.000 1.023 205 N CA -0.307 52.655 53.050 -0.147 0.000 0.896 205 N CB 1.870 40.218 38.487 -0.232 0.000 1.233 205 N HN 0.717 nan 8.380 nan 0.000 0.512 206 A N 2.232 124.932 122.820 -0.201 0.000 2.616 206 A HA 0.230 4.550 4.320 0.000 0.000 0.294 206 A C 1.278 178.749 177.584 -0.188 0.000 1.091 206 A CA -0.237 51.662 52.037 -0.230 0.000 0.971 206 A CB -0.896 17.984 19.000 -0.200 0.000 1.222 206 A HN 0.776 nan 8.150 nan 0.000 0.521 207 C N -1.121 118.065 119.300 -0.189 0.000 4.154 207 C HA 0.619 5.079 4.460 0.000 0.000 0.218 207 C C 0.542 175.440 174.990 -0.153 0.000 2.068 207 C CA -0.258 58.687 59.018 -0.121 0.000 1.321 207 C CB -0.293 27.404 27.740 -0.073 0.000 1.644 207 C HN 0.343 nan 8.230 nan 0.000 0.686 208 R N 1.053 121.463 120.500 -0.151 0.000 2.621 208 R HA 0.402 4.742 4.340 0.000 0.000 0.292 208 R C 1.116 177.322 176.300 -0.156 0.000 0.969 208 R CA 0.208 56.225 56.100 -0.137 0.000 0.887 208 R CB 1.212 31.463 30.300 -0.080 0.000 1.180 208 R HN 0.717 nan 8.270 nan 0.000 0.450 209 G N 3.258 111.974 108.800 -0.141 0.000 2.599 209 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 209 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 209 G C -1.131 173.715 174.900 -0.089 0.000 1.193 209 G CA 0.869 45.899 45.100 -0.117 0.000 0.778 209 G HN 0.410 nan 8.290 nan 0.000 0.589 210 P HA 0.116 nan 4.420 nan 0.000 0.242 210 P C 1.699 179.010 177.300 0.019 0.000 1.197 210 P CA -0.005 63.110 63.100 0.026 0.000 0.765 210 P CB 0.156 31.865 31.700 0.015 0.000 0.936 211 V N -1.000 118.856 119.914 -0.097 0.000 2.490 211 V HA -0.123 3.997 4.120 0.000 0.000 0.250 211 V C 1.253 177.171 176.094 -0.293 0.000 1.061 211 V CA 1.310 63.502 62.300 -0.181 0.000 1.064 211 V CB -0.445 31.230 31.823 -0.246 0.000 0.670 211 V HN -0.044 nan 8.190 nan 0.000 0.461 212 V N 0.883 120.624 119.914 -0.289 0.000 2.427 212 V HA 0.274 4.394 4.120 0.000 0.000 0.286 212 V C -0.072 175.876 176.094 -0.243 0.000 1.034 212 V CA -0.797 61.314 62.300 -0.315 0.000 0.893 212 V CB 1.564 33.190 31.823 -0.327 0.000 0.982 212 V HN 0.288 nan 8.190 nan 0.000 0.452 213 D N 3.991 124.162 120.400 -0.382 0.000 2.357 213 D HA 0.036 4.676 4.640 0.000 0.000 0.265 213 D C 1.151 177.278 176.300 -0.290 0.000 1.334 213 D CA 0.571 54.212 54.000 -0.598 0.000 0.984 213 D CB 0.119 40.457 40.800 -0.770 0.000 1.077 213 D HN 0.600 nan 8.370 nan 0.000 0.514 214 N N 2.401 120.997 118.700 -0.174 0.000 2.120 214 N HA -0.195 4.545 4.740 0.000 0.000 0.188 214 N C 1.639 177.115 175.510 -0.056 0.000 1.024 214 N CA 1.039 54.044 53.050 -0.076 0.000 0.852 214 N CB 0.127 38.623 38.487 0.014 0.000 1.003 214 N HN 0.456 nan 8.380 nan 0.000 0.424 215 A N 1.549 124.329 122.820 -0.066 0.000 1.865 215 A HA -0.101 4.219 4.320 0.000 0.000 0.217 215 A C 2.378 179.926 177.584 -0.061 0.000 1.191 215 A CA 1.900 53.909 52.037 -0.046 0.000 0.623 215 A CB -0.921 18.057 19.000 -0.036 0.000 0.826 215 A HN 0.358 nan 8.150 nan 0.000 0.444 216 A N -0.809 121.947 122.820 -0.106 0.000 1.933 216 A HA -0.007 4.313 4.320 0.000 0.000 0.218 216 A C 2.133 179.674 177.584 -0.072 0.000 1.175 216 A CA 1.737 53.720 52.037 -0.091 0.000 0.628 216 A CB -0.600 18.326 19.000 -0.123 0.000 0.814 216 A HN 0.690 nan 8.150 nan 0.000 0.444 217 L N -0.634 120.538 121.223 -0.085 0.000 1.994 217 L HA -0.132 4.208 4.340 0.000 0.000 0.208 217 L C 2.243 179.095 176.870 -0.028 0.000 1.071 217 L CA 2.147 56.950 54.840 -0.061 0.000 0.745 217 L CB -0.739 41.273 42.059 -0.078 0.000 0.892 217 L HN 0.343 nan 8.230 nan 0.000 0.431 218 L N 0.041 121.254 121.223 -0.016 0.000 2.043 218 L HA -0.169 4.171 4.340 0.000 0.000 0.212 218 L C 2.503 179.372 176.870 -0.001 0.000 1.075 218 L CA 2.209 57.052 54.840 0.005 0.000 0.752 218 L CB -1.248 40.821 42.059 0.016 0.000 0.891 218 L HN 0.335 nan 8.230 nan 0.000 0.432 219 A N -0.658 122.155 122.820 -0.012 0.000 1.877 219 A HA -0.193 4.127 4.320 0.000 0.000 0.216 219 A C 2.278 179.857 177.584 -0.008 0.000 1.186 219 A CA 1.570 53.601 52.037 -0.010 0.000 0.620 219 A CB -0.505 18.485 19.000 -0.015 0.000 0.822 219 A HN 0.436 nan 8.150 nan 0.000 0.443 220 R N -0.218 120.274 120.500 -0.013 0.000 2.096 220 R HA -0.031 4.309 4.340 0.000 0.000 0.235 220 R C 2.032 178.330 176.300 -0.003 0.000 1.127 220 R CA 1.182 57.276 56.100 -0.010 0.000 0.968 220 R CB -1.138 29.152 30.300 -0.016 0.000 0.861 220 R HN 0.612 nan 8.270 nan 0.000 0.440 221 L N 0.775 121.998 121.223 -0.000 0.000 2.072 221 L HA -0.126 4.214 4.340 0.000 0.000 0.205 221 L C 1.901 178.777 176.870 0.010 0.000 1.079 221 L CA 1.023 55.868 54.840 0.008 0.000 0.752 221 L CB -0.517 41.551 42.059 0.015 0.000 0.906 221 L HN 0.107 nan 8.230 nan 0.000 0.436 222 N N 0.489 119.194 118.700 0.009 0.000 2.272 222 N HA -0.145 4.595 4.740 0.000 0.000 0.185 222 N C 1.613 177.126 175.510 0.006 0.000 1.014 222 N CA 1.423 54.478 53.050 0.009 0.000 0.870 222 N CB -0.192 38.299 38.487 0.007 0.000 0.975 222 N HN 0.305 nan 8.380 nan 0.000 0.433 223 A N -0.526 122.296 122.820 0.003 0.000 2.238 223 A HA 0.403 4.723 4.320 0.000 0.000 0.208 223 A C 1.467 179.053 177.584 0.003 0.000 1.177 223 A CA 0.834 52.873 52.037 0.002 0.000 0.804 223 A CB -0.296 18.704 19.000 -0.001 0.000 0.823 223 A HN 0.318 nan 8.150 nan 0.000 0.482 224 G N -1.266 107.538 108.800 0.005 0.000 2.157 224 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 224 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 224 G C 0.146 175.048 174.900 0.004 0.000 0.982 224 G CA 0.248 45.351 45.100 0.006 0.000 0.650 224 G HN 0.702 nan 8.290 nan 0.000 0.527 225 Q N 1.203 121.005 119.800 0.002 0.000 2.274 225 Q HA 0.337 4.677 4.340 0.000 0.000 0.280 225 Q C -2.015 173.985 176.000 0.001 0.000 1.047 225 Q CA -1.202 54.601 55.803 -0.000 0.000 0.907 225 Q CB 0.591 29.328 28.738 -0.003 0.000 1.171 225 Q HN 0.222 nan 8.270 nan 0.000 0.381 226 P HA 0.100 nan 4.420 nan 0.000 0.273 226 P C -1.336 175.960 177.300 -0.006 0.000 1.319 226 P CA -0.027 63.073 63.100 -0.001 0.000 0.885 226 P CB 0.261 31.959 31.700 -0.004 0.000 1.015 227 L N 2.637 123.861 121.223 0.000 0.000 2.565 227 L HA 0.439 4.779 4.340 0.000 0.000 0.261 227 L C -0.785 176.091 176.870 0.010 0.000 0.932 227 L CA -0.248 54.591 54.840 -0.001 0.000 0.878 227 L CB 2.234 44.292 42.059 -0.001 0.000 1.333 227 L HN 0.049 nan 8.230 nan 0.000 0.409 228 S N 2.439 118.146 115.700 0.012 0.000 2.593 228 S HA 0.938 5.408 4.470 0.000 0.000 0.297 228 S C -1.039 173.576 174.600 0.025 0.000 1.112 228 S CA -0.588 57.630 58.200 0.030 0.000 1.043 228 S CB 1.998 65.229 63.200 0.052 0.000 1.054 228 S HN 0.431 nan 8.310 nan 0.000 0.516 229 V N 2.302 122.234 119.914 0.030 0.000 2.733 229 V HA 0.464 4.584 4.120 0.000 0.000 0.306 229 V C -1.072 175.034 176.094 0.020 0.000 1.084 229 V CA -0.654 61.654 62.300 0.014 0.000 0.905 229 V CB 2.020 33.840 31.823 -0.005 0.000 1.010 229 V HN 0.655 nan 8.190 nan 0.000 0.424 230 V N 6.266 126.187 119.914 0.012 0.000 2.407 230 V HA 0.551 4.671 4.120 0.000 0.000 0.291 230 V C -0.529 175.549 176.094 -0.027 0.000 1.018 230 V CA -0.373 61.948 62.300 0.035 0.000 0.842 230 V CB 1.628 33.500 31.823 0.081 0.000 0.996 230 V HN 0.651 nan 8.190 nan 0.000 0.426 231 L N 3.768 124.928 121.223 -0.106 0.000 2.349 231 L HA 0.535 4.875 4.340 0.000 0.000 0.278 231 L C 0.373 177.086 176.870 -0.262 0.000 0.996 231 L CA -0.357 54.255 54.840 -0.379 0.000 0.825 231 L CB 2.148 43.651 42.059 -0.926 0.000 1.243 231 L HN 0.565 nan 8.230 nan 0.000 0.412 232 D N 1.651 121.904 120.400 -0.244 0.000 2.389 232 D HA 0.113 4.753 4.640 0.000 0.000 0.206 232 D C -0.140 176.042 176.300 -0.197 0.000 1.055 232 D CA 0.303 54.225 54.000 -0.129 0.000 0.856 232 D CB 0.854 41.452 40.800 -0.336 0.000 0.957 232 D HN 0.220 nan 8.370 nan 0.000 0.509 233 V N -2.616 116.978 119.914 -0.534 0.000 2.925 233 V HA 0.813 4.933 4.120 0.000 0.000 0.311 233 V C -1.565 174.142 176.094 -0.645 0.000 1.104 233 V CA -0.984 61.056 62.300 -0.435 0.000 0.954 233 V CB 1.319 32.848 31.823 -0.489 0.000 1.022 233 V HN 0.000 nan 8.190 nan 0.000 0.427 234 W N -0.137 121.111 121.300 -0.086 0.000 3.032 234 W HA 0.647 5.307 4.660 0.000 0.000 0.335 234 W C -0.107 176.360 176.519 -0.087 0.000 1.154 234 W CA -0.546 56.751 57.345 -0.080 0.000 1.204 234 W CB 1.351 30.755 29.460 -0.093 0.000 1.416 234 W HN 0.672 nan 8.180 nan 0.000 0.521 235 E N 0.717 121.001 120.200 0.141 0.000 2.414 235 E HA 0.321 4.671 4.350 0.000 0.000 0.263 235 E C 1.030 177.671 176.600 0.069 0.000 1.000 235 E CA 1.265 57.715 56.400 0.084 0.000 0.914 235 E CB 0.525 30.270 29.700 0.074 0.000 0.948 235 E HN 0.839 nan 8.360 nan 0.000 0.444 236 G N 3.045 111.860 108.800 0.026 0.000 2.155 236 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 236 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 236 G C 0.041 174.888 174.900 -0.088 0.000 0.983 236 G CA 0.368 45.456 45.100 -0.020 0.000 0.676 236 G HN 0.630 nan 8.290 nan 0.000 0.528 237 E N 0.507 120.649 120.200 -0.097 0.000 2.653 237 E HA 0.121 4.471 4.350 0.000 0.000 0.264 237 E C -0.594 175.898 176.600 -0.179 0.000 0.949 237 E CA -0.067 56.171 56.400 -0.269 0.000 0.953 237 E CB 0.848 30.500 29.700 -0.080 0.000 0.925 237 E HN 0.311 nan 8.360 nan 0.000 0.475 238 P HA 0.028 nan 4.420 nan 0.000 0.251 238 P C -0.559 176.420 177.300 -0.535 0.000 1.223 238 P CA 0.354 63.105 63.100 -0.581 0.000 0.796 238 P CB 0.419 32.028 31.700 -0.152 0.000 1.068 239 D N 1.805 122.028 120.400 -0.295 0.000 2.801 239 D HA 0.108 4.748 4.640 0.000 0.000 0.232 239 D C 0.704 176.856 176.300 -0.247 0.000 1.128 239 D CA -0.076 53.791 54.000 -0.223 0.000 1.003 239 D CB -0.451 40.276 40.800 -0.122 0.000 1.110 239 D HN 0.126 nan 8.370 nan 0.000 0.477 240 L N -1.185 119.794 121.223 -0.407 0.000 2.483 240 L HA 0.109 4.449 4.340 0.000 0.000 0.277 240 L C 0.704 177.448 176.870 -0.210 0.000 1.248 240 L CA -0.281 54.341 54.840 -0.364 0.000 0.825 240 L CB -0.052 41.502 42.059 -0.842 0.000 1.096 240 L HN -0.107 nan 8.230 nan 0.000 0.512 241 N N 0.351 119.005 118.700 -0.077 0.000 2.406 241 N HA 0.053 4.793 4.740 0.000 0.000 0.265 241 N C 0.815 176.288 175.510 -0.061 0.000 1.203 241 N CA 0.044 53.081 53.050 -0.021 0.000 0.945 241 N CB 0.922 39.454 38.487 0.074 0.000 1.165 241 N HN 0.588 nan 8.380 nan 0.000 0.485 242 V N 3.907 123.772 119.914 -0.082 0.000 2.427 242 V HA -0.212 3.908 4.120 0.000 0.000 0.248 242 V C 2.329 178.414 176.094 -0.015 0.000 1.051 242 V CA 2.050 64.303 62.300 -0.078 0.000 1.048 242 V CB -0.946 30.840 31.823 -0.063 0.000 0.666 242 V HN 0.739 nan 8.190 nan 0.000 0.456 243 A N 0.190 123.014 122.820 0.005 0.000 1.902 243 A HA -0.208 4.112 4.320 0.000 0.000 0.217 243 A C 2.182 179.801 177.584 0.057 0.000 1.181 243 A CA 2.147 54.199 52.037 0.025 0.000 0.623 243 A CB -0.584 18.427 19.000 0.020 0.000 0.818 243 A HN 0.471 nan 8.150 nan 0.000 0.443 244 L N -0.667 120.608 121.223 0.087 0.000 2.046 244 L HA -0.116 4.224 4.340 0.000 0.000 0.208 244 L C 2.212 179.216 176.870 0.224 0.000 1.077 244 L CA 2.043 56.973 54.840 0.150 0.000 0.747 244 L CB -0.599 41.578 42.059 0.197 0.000 0.896 244 L HN 0.354 nan 8.230 nan 0.000 0.432 245 L N -0.022 121.334 121.223 0.223 0.000 2.042 245 L HA -0.234 4.106 4.340 0.000 0.000 0.210 245 L C 2.332 179.296 176.870 0.157 0.000 1.076 245 L CA 1.965 56.944 54.840 0.232 0.000 0.749 245 L CB -0.898 41.153 42.059 -0.013 0.000 0.893 245 L HN 0.445 nan 8.230 nan 0.000 0.432 246 E N -0.642 119.613 120.200 0.091 0.000 2.204 246 E HA -0.133 4.217 4.350 0.000 0.000 0.195 246 E C 1.983 178.627 176.600 0.073 0.000 0.990 246 E CA 0.927 57.367 56.400 0.068 0.000 0.821 246 E CB -0.216 29.509 29.700 0.041 0.000 0.750 246 E HN 0.674 nan 8.360 nan 0.000 0.477 247 A N 1.118 123.989 122.820 0.084 0.000 2.132 247 A HA 0.066 4.386 4.320 0.000 0.000 0.213 247 A C 1.226 178.858 177.584 0.080 0.000 1.154 247 A CA 0.019 52.098 52.037 0.071 0.000 0.753 247 A CB -0.073 18.962 19.000 0.059 0.000 0.826 247 A HN 0.136 nan 8.150 nan 0.000 0.469 248 V N -2.340 117.642 119.914 0.114 0.000 2.904 248 V HA 0.388 4.508 4.120 0.000 0.000 0.305 248 V C 0.410 176.563 176.094 0.099 0.000 1.067 248 V CA 0.031 62.394 62.300 0.104 0.000 1.044 248 V CB 0.996 32.891 31.823 0.121 0.000 1.050 248 V HN 0.315 nan 8.190 nan 0.000 0.475 249 D N 1.447 121.894 120.400 0.079 0.000 2.123 249 D HA 0.169 4.809 4.640 0.000 0.000 0.200 249 D C 0.253 176.602 176.300 0.082 0.000 0.976 249 D CA 1.375 55.419 54.000 0.073 0.000 0.831 249 D CB 0.098 40.937 40.800 0.065 0.000 0.974 249 D HN 0.428 nan 8.370 nan 0.000 0.469 250 I N 0.459 121.086 120.570 0.095 0.000 2.512 250 I HA 0.428 4.598 4.170 0.000 0.000 0.287 250 I C -0.271 175.955 176.117 0.183 0.000 1.069 250 I CA -0.405 60.963 61.300 0.113 0.000 1.056 250 I CB 1.739 39.779 38.000 0.066 0.000 1.229 250 I HN -0.124 nan 8.210 nan 0.000 0.429 251 G N 4.115 113.081 108.800 0.276 0.000 2.666 251 G HA2 0.725 4.685 3.960 0.000 0.000 0.303 251 G HA3 0.725 4.685 3.960 0.000 0.000 0.303 251 G C -0.640 174.545 174.900 0.475 0.000 1.412 251 G CA -0.371 45.027 45.100 0.495 0.000 0.979 251 G HN 0.579 nan 8.290 nan 0.000 0.507 252 T N -1.676 113.203 114.554 0.541 0.000 2.901 252 T HA 0.627 4.977 4.350 0.000 0.000 0.293 252 T C 0.434 175.387 174.700 0.422 0.000 1.084 252 T CA -0.489 61.852 62.100 0.401 0.000 1.008 252 T CB 1.726 70.838 68.868 0.407 0.000 1.170 252 T HN 0.913 nan 8.240 nan 0.000 0.509 253 S N 0.526 116.301 115.700 0.125 0.000 3.812 253 S HA 0.217 4.687 4.470 0.000 0.000 0.195 253 S C 0.350 174.836 174.600 -0.190 0.000 1.460 253 S CA -0.383 57.690 58.200 -0.212 0.000 1.052 253 S CB -1.486 61.178 63.200 -0.894 0.000 1.385 253 S HN 1.183 nan 8.310 nan 0.000 0.490 254 H N 0.589 119.659 119.070 -0.001 0.000 2.677 254 H HA -0.161 4.395 4.556 0.000 0.000 0.321 254 H C 0.031 175.057 175.328 -0.502 0.000 1.171 254 H CA 0.683 56.653 56.048 -0.130 0.000 1.139 254 H CB -1.192 28.613 29.762 0.072 0.000 1.515 254 H HN 0.786 nan 8.280 nan 0.000 0.423 255 I N -2.889 117.441 120.570 -0.401 0.000 4.050 255 I HA 0.440 4.610 4.170 0.000 0.000 0.327 255 I C 1.799 177.572 176.117 -0.574 0.000 1.473 255 I CA 0.448 61.241 61.300 -0.846 0.000 1.124 255 I CB 0.007 37.487 38.000 -0.867 0.000 1.129 255 I HN 0.240 nan 8.210 nan 0.000 0.428 256 A N 1.660 124.212 122.820 -0.446 0.000 1.972 256 A HA 0.101 4.421 4.320 0.000 0.000 0.219 256 A C 2.232 179.689 177.584 -0.212 0.000 1.169 256 A CA 1.617 53.376 52.037 -0.464 0.000 0.635 256 A CB -1.318 17.162 19.000 -0.867 0.000 0.810 256 A HN 0.530 nan 8.150 nan 0.000 0.446 257 G N -2.606 106.101 108.800 -0.156 0.000 2.848 257 G HA2 0.105 4.065 3.960 0.000 0.000 0.208 257 G HA3 0.105 4.065 3.960 0.000 0.000 0.208 257 G C 0.148 175.133 174.900 0.142 0.000 1.152 257 G CA -0.028 45.075 45.100 0.004 0.000 0.789 257 G HN 0.385 nan 8.290 nan 0.000 0.531 258 Y N 2.674 122.864 120.300 -0.184 0.000 2.632 258 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 258 Y C 1.003 176.879 175.900 -0.040 0.000 1.237 258 Y CA -1.227 56.778 58.100 -0.158 0.000 1.595 258 Y CB -0.667 37.563 38.460 -0.384 0.000 1.508 258 Y HN 0.055 nan 8.280 nan 0.000 0.480 259 T N -2.157 112.450 114.554 0.088 0.000 2.932 259 T HA 0.340 4.690 4.350 0.000 0.000 0.289 259 T C 0.956 175.681 174.700 0.041 0.000 1.039 259 T CA -0.884 61.251 62.100 0.059 0.000 1.024 259 T CB 1.872 70.743 68.868 0.005 0.000 1.090 259 T HN 0.276 nan 8.240 nan 0.000 0.496 260 L N 1.166 122.419 121.223 0.050 0.000 1.990 260 L HA -0.039 4.301 4.340 0.000 0.000 0.213 260 L C 2.540 179.440 176.870 0.050 0.000 1.072 260 L CA 2.041 56.910 54.840 0.049 0.000 0.755 260 L CB -0.960 41.136 42.059 0.062 0.000 0.889 260 L HN 0.875 nan 8.230 nan 0.000 0.432 261 E N -0.562 119.659 120.200 0.035 0.000 2.097 261 E HA -0.203 4.147 4.350 0.000 0.000 0.196 261 E C 2.089 178.698 176.600 0.014 0.000 1.000 261 E CA 1.474 57.885 56.400 0.017 0.000 0.804 261 E CB -0.818 28.882 29.700 -0.000 0.000 0.740 261 E HN 0.627 nan 8.360 nan 0.000 0.454 262 G N 0.420 109.227 108.800 0.011 0.000 2.402 262 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 262 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 262 G C 1.359 176.270 174.900 0.018 0.000 1.162 262 G CA 0.812 45.919 45.100 0.012 0.000 0.777 262 G HN 0.164 nan 8.290 nan 0.000 0.539 263 K N 0.588 120.993 120.400 0.009 0.000 2.032 263 K HA 0.037 4.357 4.320 0.000 0.000 0.209 263 K C 2.867 179.500 176.600 0.056 0.000 1.048 263 K CA 1.214 57.504 56.287 0.004 0.000 0.927 263 K CB -0.218 32.262 32.500 -0.032 0.000 0.712 263 K HN 0.260 nan 8.250 nan 0.000 0.441 264 A N 0.991 123.865 122.820 0.090 0.000 1.968 264 A HA -0.108 4.212 4.320 0.000 0.000 0.217 264 A C 2.027 179.647 177.584 0.060 0.000 1.169 264 A CA 1.059 53.178 52.037 0.136 0.000 0.638 264 A CB -0.309 18.778 19.000 0.145 0.000 0.812 264 A HN 0.168 nan 8.150 nan 0.000 0.446 265 R N -0.587 119.933 120.500 0.033 0.000 2.148 265 R HA -0.089 4.251 4.340 0.000 0.000 0.227 265 R C 2.206 178.535 176.300 0.049 0.000 1.103 265 R CA 1.049 57.164 56.100 0.024 0.000 0.983 265 R CB -0.435 29.873 30.300 0.013 0.000 0.874 265 R HN 0.514 nan 8.270 nan 0.000 0.451 266 G N -0.672 108.164 108.800 0.059 0.000 2.418 266 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 266 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 266 G C 1.285 176.253 174.900 0.113 0.000 1.158 266 G CA 1.185 46.330 45.100 0.074 0.000 0.771 266 G HN 0.287 nan 8.290 nan 0.000 0.545 267 T N 0.684 115.316 114.554 0.129 0.000 2.708 267 T HA -0.126 4.224 4.350 0.000 0.000 0.266 267 T C 2.559 177.358 174.700 0.165 0.000 1.037 267 T CA 1.765 63.977 62.100 0.186 0.000 1.146 267 T CB -0.595 68.385 68.868 0.187 0.000 0.865 267 T HN 0.253 nan 8.240 nan 0.000 0.435 268 T N 1.931 116.540 114.554 0.092 0.000 2.759 268 T HA -0.110 4.240 4.350 0.000 0.000 0.269 268 T C 2.142 176.933 174.700 0.152 0.000 1.042 268 T CA 1.188 63.338 62.100 0.083 0.000 1.140 268 T CB -0.242 68.633 68.868 0.012 0.000 0.864 268 T HN 0.469 nan 8.240 nan 0.000 0.455 269 Q N -0.235 119.636 119.800 0.118 0.000 2.245 269 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 269 Q C 2.377 178.459 176.000 0.135 0.000 0.955 269 Q CA 0.739 56.604 55.803 0.103 0.000 0.870 269 Q CB 0.016 28.795 28.738 0.068 0.000 0.945 269 Q HN 0.330 nan 8.270 nan 0.000 0.461 270 V N 0.250 120.281 119.914 0.196 0.000 2.591 270 V HA -0.173 3.947 4.120 0.000 0.000 0.249 270 V C 1.720 178.054 176.094 0.400 0.000 1.053 270 V CA 1.121 63.593 62.300 0.285 0.000 1.068 270 V CB -0.370 31.637 31.823 0.307 0.000 0.689 270 V HN 0.330 nan 8.190 nan 0.000 0.462 271 F N 1.647 121.663 119.950 0.111 0.000 2.102 271 F HA -0.183 4.344 4.527 0.000 0.000 0.298 271 F C 2.262 178.059 175.800 -0.007 0.000 1.105 271 F CA 2.199 60.096 58.000 -0.172 0.000 1.239 271 F CB -0.201 38.517 39.000 -0.470 0.000 0.991 271 F HN 0.205 nan 8.300 nan 0.000 0.474 272 E N 0.129 120.279 120.200 -0.084 0.000 2.106 272 E HA -0.155 4.195 4.350 0.000 0.000 0.192 272 E C 2.342 178.863 176.600 -0.132 0.000 0.984 272 E CA 1.053 57.342 56.400 -0.186 0.000 0.806 272 E CB -0.388 29.308 29.700 -0.007 0.000 0.750 272 E HN 0.504 nan 8.360 nan 0.000 0.458 273 A N 0.360 123.186 122.820 0.010 0.000 1.898 273 A HA -0.192 4.128 4.320 0.000 0.000 0.216 273 A C 1.991 179.594 177.584 0.032 0.000 1.181 273 A CA 1.141 53.226 52.037 0.081 0.000 0.620 273 A CB -0.655 18.461 19.000 0.194 0.000 0.819 273 A HN 0.374 nan 8.150 nan 0.000 0.442 274 Y N 1.696 121.884 120.300 -0.186 0.000 2.293 274 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 274 Y C 2.916 178.652 175.900 -0.274 0.000 1.137 274 Y CA 1.489 59.325 58.100 -0.440 0.000 1.202 274 Y CB -0.313 37.951 38.460 -0.327 0.000 0.990 274 Y HN 0.450 nan 8.280 nan 0.000 0.537 275 S N -0.091 115.393 115.700 -0.360 0.000 2.368 275 S HA -0.186 4.284 4.470 0.000 0.000 0.225 275 S C 2.253 176.671 174.600 -0.303 0.000 1.030 275 S CA 1.044 58.996 58.200 -0.413 0.000 0.999 275 S CB -1.005 61.866 63.200 -0.548 0.000 0.844 275 S HN 0.439 nan 8.310 nan 0.000 0.459 276 A N 0.843 123.535 122.820 -0.213 0.000 1.969 276 A HA 0.123 4.443 4.320 0.000 0.000 0.218 276 A C 1.934 179.447 177.584 -0.118 0.000 1.169 276 A CA 1.215 53.173 52.037 -0.131 0.000 0.635 276 A CB -1.123 17.841 19.000 -0.060 0.000 0.810 276 A HN 0.629 nan 8.150 nan 0.000 0.445 277 F N 0.407 120.181 119.950 -0.293 0.000 2.307 277 F HA -0.004 4.523 4.527 0.000 0.000 0.301 277 F C 0.871 176.480 175.800 -0.319 0.000 1.076 277 F CA 1.047 58.880 58.000 -0.279 0.000 1.383 277 F CB 0.024 38.791 39.000 -0.389 0.000 1.055 277 F HN 0.165 nan 8.300 nan 0.000 0.526 278 I N -0.213 120.067 120.570 -0.484 0.000 3.424 278 I HA 0.298 4.468 4.170 0.000 0.000 0.339 278 I C 1.176 177.114 176.117 -0.298 0.000 1.549 278 I CA 0.051 61.071 61.300 -0.466 0.000 1.049 278 I CB -0.113 37.616 38.000 -0.452 0.000 1.439 278 I HN 0.078 nan 8.210 nan 0.000 0.500 279 G N 2.439 111.089 108.800 -0.249 0.000 2.390 279 G HA2 -0.291 3.669 3.960 0.000 0.000 0.299 279 G HA3 -0.291 3.669 3.960 0.000 0.000 0.299 279 G C 0.487 175.300 174.900 -0.144 0.000 1.002 279 G CA 0.148 45.147 45.100 -0.169 0.000 0.979 279 G HN 0.560 nan 8.290 nan 0.000 0.513 280 R N -0.178 120.223 120.500 -0.165 0.000 2.772 280 R HA 0.136 4.476 4.340 0.000 0.000 0.358 280 R C 0.229 176.442 176.300 -0.145 0.000 1.143 280 R CA -0.514 55.503 56.100 -0.137 0.000 1.153 280 R CB 0.560 30.773 30.300 -0.145 0.000 1.329 280 R HN 0.627 nan 8.270 nan 0.000 0.615 281 E N 2.178 122.304 120.200 -0.122 0.000 2.603 281 E HA -0.090 4.260 4.350 0.000 0.000 0.242 281 E C -0.603 175.939 176.600 -0.097 0.000 1.083 281 E CA 0.791 57.122 56.400 -0.116 0.000 0.950 281 E CB 0.445 30.099 29.700 -0.077 0.000 0.952 281 E HN 0.171 nan 8.360 nan 0.000 0.498 282 Q N 3.739 123.456 119.800 -0.138 0.000 2.377 282 Q HA 0.498 4.838 4.340 0.000 0.000 0.271 282 Q C -0.661 175.326 176.000 -0.022 0.000 1.077 282 Q CA -0.974 54.793 55.803 -0.061 0.000 0.820 282 Q CB 2.256 30.987 28.738 -0.012 0.000 1.347 282 Q HN 0.439 nan 8.270 nan 0.000 0.444 283 R N 0.759 121.292 120.500 0.056 0.000 2.599 283 R HA 0.659 4.999 4.340 0.000 0.000 0.295 283 R C -1.220 175.153 176.300 0.122 0.000 0.963 283 R CA -0.669 55.481 56.100 0.083 0.000 0.883 283 R CB 2.129 32.451 30.300 0.036 0.000 1.171 283 R HN 0.284 nan 8.270 nan 0.000 0.450 284 V N 1.708 121.703 119.914 0.134 0.000 2.680 284 V HA 0.584 4.704 4.120 0.000 0.000 0.309 284 V C -0.503 175.583 176.094 -0.014 0.000 1.052 284 V CA -0.741 61.581 62.300 0.037 0.000 0.908 284 V CB 1.967 33.758 31.823 -0.054 0.000 1.001 284 V HN 0.918 nan 8.190 nan 0.000 0.431 285 A N 4.235 127.030 122.820 -0.042 0.000 2.290 285 A HA 0.610 4.930 4.320 0.000 0.000 0.310 285 A C 0.819 178.348 177.584 -0.092 0.000 1.202 285 A CA -0.422 51.586 52.037 -0.049 0.000 0.837 285 A CB 0.635 19.616 19.000 -0.031 0.000 1.139 285 A HN 0.916 nan 8.150 nan 0.000 0.509 286 L N 1.383 122.550 121.223 -0.092 0.000 2.083 286 L HA -0.161 4.179 4.340 0.000 0.000 0.209 286 L C 2.603 179.387 176.870 -0.144 0.000 1.083 286 L CA 1.684 56.440 54.840 -0.140 0.000 0.752 286 L CB -0.240 41.760 42.059 -0.099 0.000 0.899 286 L HN 0.950 nan 8.230 nan 0.000 0.433 287 E N -0.457 119.692 120.200 -0.084 0.000 2.265 287 E HA -0.219 4.131 4.350 0.000 0.000 0.196 287 E C 1.676 178.229 176.600 -0.079 0.000 0.996 287 E CA 1.668 58.030 56.400 -0.063 0.000 0.832 287 E CB -0.790 28.895 29.700 -0.026 0.000 0.756 287 E HN 0.545 nan 8.360 nan 0.000 0.491 288 T N -1.599 112.895 114.554 -0.100 0.000 3.160 288 T HA 0.169 4.519 4.350 0.000 0.000 0.257 288 T C 1.669 176.287 174.700 -0.136 0.000 1.147 288 T CA 0.220 62.262 62.100 -0.097 0.000 1.064 288 T CB -0.159 68.658 68.868 -0.085 0.000 0.949 288 T HN 0.179 nan 8.240 nan 0.000 0.526 289 L N -0.997 120.096 121.223 -0.216 0.000 2.758 289 L HA 0.476 4.816 4.340 0.000 0.000 0.234 289 L C 0.591 177.316 176.870 -0.240 0.000 1.049 289 L CA -0.271 54.341 54.840 -0.379 0.000 0.908 289 L CB 0.142 41.675 42.059 -0.877 0.000 1.362 289 L HN 0.160 nan 8.230 nan 0.000 0.499 290 L N 2.481 123.607 121.223 -0.161 0.000 2.426 290 L HA 0.228 4.568 4.340 0.000 0.000 0.271 290 L C -1.758 175.145 176.870 0.055 0.000 1.169 290 L CA -1.638 53.204 54.840 0.003 0.000 0.836 290 L CB -0.088 41.961 42.059 -0.017 0.000 1.112 290 L HN -0.053 nan 8.230 nan 0.000 0.465 291 P HA 0.190 nan 4.420 nan 0.000 0.274 291 P C -0.866 176.454 177.300 0.034 0.000 1.237 291 P CA -0.595 62.539 63.100 0.056 0.000 0.793 291 P CB 0.778 32.510 31.700 0.053 0.000 0.977 292 A N 3.047 125.878 122.820 0.018 0.000 2.477 292 A HA 0.442 4.762 4.320 0.000 0.000 0.246 292 A C -1.602 175.988 177.584 0.011 0.000 1.078 292 A CA -0.799 51.246 52.037 0.013 0.000 0.770 292 A CB -1.206 17.795 19.000 0.001 0.000 1.011 292 A HN 0.495 nan 8.150 nan 0.000 0.494 293 P HA 0.277 nan 4.420 nan 0.000 0.276 293 P C 0.152 177.426 177.300 -0.043 0.000 1.261 293 P CA -0.333 62.779 63.100 0.021 0.000 0.800 293 P CB 0.787 32.535 31.700 0.081 0.000 1.066 294 E N -0.365 119.759 120.200 -0.127 0.000 2.070 294 E HA -0.121 4.229 4.350 0.000 0.000 0.197 294 E C -0.096 176.186 176.600 -0.530 0.000 1.004 294 E CA 1.485 57.654 56.400 -0.384 0.000 0.805 294 E CB -0.355 29.018 29.700 -0.545 0.000 0.744 294 E HN 0.391 nan 8.360 nan 0.000 0.451 295 F N -0.552 119.441 119.950 0.072 0.000 2.347 295 F HA 0.405 4.932 4.527 0.000 0.000 0.366 295 F C 1.060 176.919 175.800 0.098 0.000 1.107 295 F CA -0.684 57.365 58.000 0.081 0.000 1.058 295 F CB 1.731 40.784 39.000 0.088 0.000 1.236 295 F HN -0.093 nan 8.300 nan 0.000 0.456 296 G N 2.988 111.933 108.800 0.241 0.000 2.559 296 G HA2 0.139 4.099 3.960 0.000 0.000 0.209 296 G HA3 0.139 4.099 3.960 0.000 0.000 0.209 296 G C 0.448 175.491 174.900 0.238 0.000 1.151 296 G CA -0.104 45.110 45.100 0.190 0.000 0.824 296 G HN 0.400 nan 8.290 nan 0.000 0.543 297 R N -0.726 119.915 120.500 0.236 0.000 2.686 297 R HA 0.759 5.099 4.340 0.000 0.000 0.286 297 R C -1.673 174.745 176.300 0.196 0.000 0.969 297 R CA -0.591 55.674 56.100 0.275 0.000 0.898 297 R CB 2.711 33.161 30.300 0.251 0.000 1.183 297 R HN 0.170 nan 8.270 nan 0.000 0.456 298 I N 0.818 121.478 120.570 0.150 0.000 2.752 298 I HA 0.316 4.487 4.170 0.000 0.000 0.295 298 I C -0.737 175.392 176.117 0.019 0.000 1.219 298 I CA -0.446 60.889 61.300 0.058 0.000 1.030 298 I CB 2.726 40.727 38.000 0.002 0.000 1.259 298 I HN 0.801 nan 8.210 nan 0.000 0.423 299 T N 4.483 119.040 114.554 0.004 0.000 2.922 299 T HA 0.648 4.998 4.350 0.000 0.000 0.285 299 T C -0.792 173.884 174.700 -0.040 0.000 1.005 299 T CA -0.634 61.456 62.100 -0.016 0.000 1.061 299 T CB 1.749 70.612 68.868 -0.009 0.000 1.007 299 T HN 0.409 nan 8.240 nan 0.000 0.502 300 L N 2.129 123.325 121.223 -0.044 0.000 2.406 300 L HA 0.551 4.891 4.340 0.000 0.000 0.272 300 L C -1.024 175.845 176.870 -0.001 0.000 0.980 300 L CA -0.729 54.079 54.840 -0.053 0.000 0.831 300 L CB 1.651 43.639 42.059 -0.118 0.000 1.253 300 L HN 1.013 nan 8.230 nan 0.000 0.406 301 H N 4.932 123.958 119.070 -0.073 0.000 2.467 301 H HA 0.760 5.317 4.556 0.000 0.000 0.326 301 H C 0.314 175.606 175.328 -0.059 0.000 1.094 301 H CA 0.629 56.642 56.048 -0.058 0.000 1.253 301 H CB 1.187 30.916 29.762 -0.055 0.000 1.439 301 H HN 1.105 nan 8.280 nan 0.000 0.479 302 G N 3.832 112.250 108.800 -0.637 0.000 2.725 302 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 302 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 302 G C -2.586 172.170 174.900 -0.239 0.000 1.357 302 G CA -0.687 44.132 45.100 -0.469 0.000 0.866 302 G HN 0.732 nan 8.290 nan 0.000 0.548 303 P HA 0.451 nan 4.420 nan 0.000 0.274 303 P C -0.152 177.067 177.300 -0.136 0.000 1.237 303 P CA -0.538 62.478 63.100 -0.140 0.000 0.793 303 P CB 0.761 32.393 31.700 -0.113 0.000 0.977 304 L N 2.902 124.047 121.223 -0.130 0.000 2.282 304 L HA 0.285 4.625 4.340 0.000 0.000 0.287 304 L C -0.119 176.682 176.870 -0.115 0.000 1.075 304 L CA -0.233 54.521 54.840 -0.143 0.000 0.839 304 L CB -0.775 41.187 42.059 -0.162 0.000 1.219 304 L HN 0.282 nan 8.230 nan 0.000 0.434 305 D N 1.546 121.880 120.400 -0.109 0.000 2.506 305 D HA 0.084 4.724 4.640 0.000 0.000 0.272 305 D C 0.647 176.889 176.300 -0.097 0.000 1.214 305 D CA -0.411 53.536 54.000 -0.087 0.000 1.067 305 D CB 0.419 41.175 40.800 -0.074 0.000 1.117 305 D HN 0.548 nan 8.370 nan 0.000 0.578 306 Q N -0.759 118.994 119.800 -0.079 0.000 2.079 306 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 306 Q C -0.940 174.991 176.000 -0.116 0.000 0.974 306 Q CA 1.211 56.963 55.803 -0.084 0.000 0.840 306 Q CB -0.830 27.870 28.738 -0.064 0.000 0.898 306 Q HN 0.345 nan 8.270 nan 0.000 0.430 307 P HA -0.037 nan 4.420 nan 0.000 0.221 307 P C 0.876 178.092 177.300 -0.141 0.000 1.150 307 P CA 1.279 64.305 63.100 -0.122 0.000 0.800 307 P CB -0.037 31.605 31.700 -0.096 0.000 0.787 308 T N 0.310 114.779 114.554 -0.142 0.000 2.708 308 T HA -0.131 4.219 4.350 0.000 0.000 0.266 308 T C 1.648 176.212 174.700 -0.227 0.000 1.037 308 T CA 1.023 63.022 62.100 -0.169 0.000 1.146 308 T CB -0.906 67.864 68.868 -0.163 0.000 0.865 308 T HN 0.013 nan 8.240 nan 0.000 0.435 309 L N 1.528 122.613 121.223 -0.230 0.000 2.046 309 L HA 0.062 4.402 4.340 0.000 0.000 0.208 309 L C 2.304 179.001 176.870 -0.288 0.000 1.077 309 L CA 1.837 56.503 54.840 -0.289 0.000 0.747 309 L CB -0.604 41.323 42.059 -0.220 0.000 0.896 309 L HN 0.090 nan 8.230 nan 0.000 0.432 310 K N -0.655 119.593 120.400 -0.253 0.000 2.057 310 K HA -0.214 4.106 4.320 0.000 0.000 0.207 310 K C 2.273 178.677 176.600 -0.327 0.000 1.049 310 K CA 1.535 57.612 56.287 -0.349 0.000 0.931 310 K CB -0.063 32.244 32.500 -0.322 0.000 0.714 310 K HN 0.298 nan 8.250 nan 0.000 0.440 311 R N 0.327 120.695 120.500 -0.221 0.000 2.081 311 R HA -0.080 4.260 4.340 0.000 0.000 0.235 311 R C 2.407 178.619 176.300 -0.147 0.000 1.131 311 R CA 1.508 57.517 56.100 -0.153 0.000 0.960 311 R CB -0.298 29.919 30.300 -0.139 0.000 0.856 311 R HN 0.188 nan 8.270 nan 0.000 0.436 312 L N -0.147 120.936 121.223 -0.233 0.000 2.027 312 L HA -0.135 4.205 4.340 0.000 0.000 0.206 312 L C 2.669 179.483 176.870 -0.094 0.000 1.074 312 L CA 1.303 55.996 54.840 -0.244 0.000 0.745 312 L CB -0.588 41.113 42.059 -0.597 0.000 0.898 312 L HN 0.249 nan 8.230 nan 0.000 0.433 313 A N -0.700 122.015 122.820 -0.175 0.000 1.883 313 A HA -0.260 4.060 4.320 0.000 0.000 0.217 313 A C 2.072 179.815 177.584 0.265 0.000 1.186 313 A CA 1.780 53.764 52.037 -0.087 0.000 0.624 313 A CB -1.044 17.902 19.000 -0.090 0.000 0.822 313 A HN 0.518 nan 8.150 nan 0.000 0.444 314 H N -1.737 117.363 119.070 0.050 0.000 2.495 314 H HA -0.014 4.543 4.556 0.000 0.000 0.287 314 H C 1.975 177.336 175.328 0.056 0.000 1.033 314 H CA 0.615 56.693 56.048 0.049 0.000 1.307 314 H CB 0.076 29.832 29.762 -0.010 0.000 1.401 314 H HN 0.415 nan 8.280 nan 0.000 0.555 315 L N 0.798 122.106 121.223 0.142 0.000 2.081 315 L HA -0.173 4.167 4.340 0.000 0.000 0.212 315 L C 1.967 178.953 176.870 0.194 0.000 1.080 315 L CA 1.323 56.204 54.840 0.068 0.000 0.754 315 L CB -0.340 41.693 42.059 -0.044 0.000 0.893 315 L HN 0.037 nan 8.230 nan 0.000 0.433 316 V N -2.048 118.035 119.914 0.281 0.000 2.426 316 V HA -0.051 4.069 4.120 0.000 0.000 0.242 316 V C 0.095 176.463 176.094 0.457 0.000 1.036 316 V CA 0.932 63.462 62.300 0.383 0.000 1.044 316 V CB -0.343 31.766 31.823 0.477 0.000 0.688 316 V HN 0.457 nan 8.190 nan 0.000 0.462 317 Y N 0.716 121.207 120.300 0.320 0.000 2.313 317 Y HA 0.505 5.055 4.550 0.000 0.000 0.320 317 Y C -1.727 174.295 175.900 0.202 0.000 1.171 317 Y CA -1.884 56.370 58.100 0.257 0.000 1.093 317 Y CB 1.230 39.860 38.460 0.283 0.000 1.224 317 Y HN 0.155 nan 8.280 nan 0.000 0.421 318 D N 4.977 125.055 120.400 -0.538 0.000 2.414 318 D HA 0.169 4.809 4.640 0.000 0.000 0.232 318 D C 0.444 176.195 176.300 -0.916 0.000 1.070 318 D CA -0.111 53.408 54.000 -0.802 0.000 0.839 318 D CB 2.184 42.618 40.800 -0.610 0.000 1.079 318 D HN 0.506 nan 8.370 nan 0.000 0.521 319 V N 5.361 124.731 119.914 -0.906 0.000 2.720 319 V HA -0.175 3.945 4.120 0.000 0.000 0.256 319 V C 2.143 178.076 176.094 -0.268 0.000 1.082 319 V CA 1.694 63.613 62.300 -0.635 0.000 1.101 319 V CB -0.316 31.227 31.823 -0.467 0.000 0.693 319 V HN 0.525 nan 8.190 nan 0.000 0.479 320 R N 0.208 120.545 120.500 -0.272 0.000 2.152 320 R HA -0.172 4.168 4.340 0.000 0.000 0.232 320 R C 2.240 178.503 176.300 -0.062 0.000 1.117 320 R CA 1.610 57.634 56.100 -0.127 0.000 0.981 320 R CB -0.301 29.924 30.300 -0.125 0.000 0.870 320 R HN 0.700 nan 8.270 nan 0.000 0.451 321 R N 0.065 120.516 120.500 -0.083 0.000 2.280 321 R HA -0.020 4.320 4.340 0.000 0.000 0.207 321 R C 0.596 176.946 176.300 0.085 0.000 1.043 321 R CA 1.497 57.598 56.100 0.003 0.000 1.006 321 R CB 0.108 30.412 30.300 0.006 0.000 0.885 321 R HN 0.063 nan 8.270 nan 0.000 0.467 322 D N 0.093 120.576 120.400 0.138 0.000 2.392 322 D HA -0.069 4.571 4.640 0.000 0.000 0.206 322 D C 0.769 177.173 176.300 0.172 0.000 1.046 322 D CA 0.434 54.570 54.000 0.227 0.000 0.865 322 D CB -0.031 41.008 40.800 0.398 0.000 0.969 322 D HN 0.304 nan 8.370 nan 0.000 0.509 323 D N 1.256 121.732 120.400 0.126 0.000 2.091 323 D HA -0.091 4.549 4.640 0.000 0.000 0.199 323 D C 1.949 178.304 176.300 0.092 0.000 0.980 323 D CA 0.980 55.052 54.000 0.120 0.000 0.831 323 D CB 0.451 41.303 40.800 0.087 0.000 0.987 323 D HN 0.016 nan 8.370 nan 0.000 0.460 324 A N 1.645 124.502 122.820 0.063 0.000 1.892 324 A HA -0.125 4.195 4.320 0.000 0.000 0.218 324 A C -0.201 177.413 177.584 0.050 0.000 1.188 324 A CA 2.066 54.132 52.037 0.048 0.000 0.631 324 A CB -1.649 17.370 19.000 0.032 0.000 0.822 324 A HN 0.378 nan 8.150 nan 0.000 0.447 325 P HA -0.035 nan 4.420 nan 0.000 0.227 325 P C 1.536 178.865 177.300 0.047 0.000 1.161 325 P CA 0.615 63.744 63.100 0.048 0.000 0.788 325 P CB -0.089 31.642 31.700 0.052 0.000 0.822 326 L N 0.578 121.838 121.223 0.061 0.000 2.056 326 L HA -0.018 4.322 4.340 0.000 0.000 0.207 326 L C 2.532 179.425 176.870 0.038 0.000 1.078 326 L CA 1.753 56.624 54.840 0.051 0.000 0.749 326 L CB -1.010 41.096 42.059 0.079 0.000 0.901 326 L HN -0.255 nan 8.230 nan 0.000 0.433 327 R N -0.422 120.106 120.500 0.047 0.000 2.120 327 R HA -0.191 4.149 4.340 0.000 0.000 0.234 327 R C 2.309 178.623 176.300 0.023 0.000 1.123 327 R CA 1.584 57.705 56.100 0.035 0.000 0.975 327 R CB -0.273 30.055 30.300 0.046 0.000 0.866 327 R HN 0.394 nan 8.270 nan 0.000 0.446 328 K N 0.771 121.187 120.400 0.026 0.000 2.103 328 K HA -0.077 4.243 4.320 0.000 0.000 0.204 328 K C 1.463 178.072 176.600 0.016 0.000 1.052 328 K CA 1.446 57.745 56.287 0.020 0.000 0.945 328 K CB 0.395 32.909 32.500 0.023 0.000 0.722 328 K HN 0.204 nan 8.250 nan 0.000 0.443 329 V N -2.557 117.368 119.914 0.018 0.000 3.477 329 V HA 0.466 4.586 4.120 0.000 0.000 0.297 329 V C 0.342 176.443 176.094 0.011 0.000 1.433 329 V CA -0.327 61.983 62.300 0.016 0.000 1.052 329 V CB -0.055 31.782 31.823 0.024 0.000 0.895 329 V HN 0.183 nan 8.190 nan 0.000 0.438 330 A N 1.059 123.877 122.820 -0.002 0.000 2.511 330 A HA 0.503 4.823 4.320 0.000 0.000 0.242 330 A C 1.672 179.232 177.584 -0.041 0.000 1.069 330 A CA 0.949 52.966 52.037 -0.032 0.000 0.763 330 A CB -0.607 18.345 19.000 -0.081 0.000 1.001 330 A HN 2.037 nan 8.150 nan 0.000 0.498 331 G N 1.060 109.827 108.800 -0.055 0.000 2.179 331 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 331 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 331 G C 0.070 174.955 174.900 -0.025 0.000 0.977 331 G CA 0.362 45.432 45.100 -0.049 0.000 0.641 331 G HN 0.847 nan 8.290 nan 0.000 0.533 332 I N 1.971 122.536 120.570 -0.008 0.000 2.331 332 I HA 0.324 4.494 4.170 0.000 0.000 0.292 332 I C -1.992 174.129 176.117 0.007 0.000 0.998 332 I CA -2.412 58.889 61.300 0.001 0.000 1.267 332 I CB 1.549 39.554 38.000 0.008 0.000 1.386 332 I HN -0.163 nan 8.210 nan 0.000 0.476 333 P HA 0.115 nan 4.420 nan 0.000 0.267 333 P C 0.818 178.131 177.300 0.022 0.000 1.205 333 P CA 0.499 63.602 63.100 0.005 0.000 0.765 333 P CB 0.742 32.442 31.700 -0.001 0.000 0.828 334 G N 2.818 111.640 108.800 0.038 0.000 2.225 334 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 334 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 334 G C 1.132 176.077 174.900 0.075 0.000 0.988 334 G CA -0.100 45.032 45.100 0.055 0.000 0.625 334 G HN 0.489 nan 8.290 nan 0.000 0.527 335 E N -0.403 119.843 120.200 0.076 0.000 2.158 335 E HA 0.082 4.432 4.350 0.000 0.000 0.191 335 E C 1.965 178.628 176.600 0.105 0.000 0.982 335 E CA 0.807 57.250 56.400 0.073 0.000 0.823 335 E CB -0.191 29.541 29.700 0.053 0.000 0.766 335 E HN 0.610 nan 8.360 nan 0.000 0.468 336 F N 2.652 122.589 119.950 -0.021 0.000 2.069 336 F HA -0.222 4.305 4.527 0.000 0.000 0.298 336 F C 1.827 177.632 175.800 0.009 0.000 1.113 336 F CA 1.709 59.696 58.000 -0.022 0.000 1.214 336 F CB 0.099 39.065 39.000 -0.058 0.000 0.978 336 F HN -0.098 nan 8.300 nan 0.000 0.474 337 D N 0.133 120.672 120.400 0.232 0.000 2.144 337 D HA -0.172 4.468 4.640 0.000 0.000 0.200 337 D C 2.173 178.503 176.300 0.050 0.000 0.978 337 D CA 1.074 55.153 54.000 0.133 0.000 0.833 337 D CB -0.351 40.536 40.800 0.146 0.000 0.961 337 D HN 0.297 nan 8.370 nan 0.000 0.470 338 K N 0.429 120.860 120.400 0.051 0.000 2.103 338 K HA -0.067 4.253 4.320 0.000 0.000 0.207 338 K C 2.199 178.817 176.600 0.030 0.000 1.048 338 K CA 0.565 56.875 56.287 0.038 0.000 0.930 338 K CB -0.064 32.459 32.500 0.038 0.000 0.716 338 K HN 0.100 nan 8.250 nan 0.000 0.444 339 L N 0.127 121.349 121.223 -0.002 0.000 2.201 339 L HA -0.159 4.181 4.340 0.000 0.000 0.212 339 L C 2.280 179.182 176.870 0.053 0.000 1.105 339 L CA 1.160 56.003 54.840 0.006 0.000 0.775 339 L CB -0.183 41.837 42.059 -0.065 0.000 0.913 339 L HN 0.182 nan 8.230 nan 0.000 0.440 340 R N -0.513 119.979 120.500 -0.014 0.000 2.127 340 R HA -0.082 4.258 4.340 0.000 0.000 0.217 340 R C 2.179 178.587 176.300 0.179 0.000 1.074 340 R CA 0.505 56.639 56.100 0.057 0.000 0.991 340 R CB -0.042 30.221 30.300 -0.062 0.000 0.895 340 R HN 0.214 nan 8.270 nan 0.000 0.450 341 K N 0.873 121.334 120.400 0.101 0.000 2.062 341 K HA -0.046 4.274 4.320 0.000 0.000 0.205 341 K C 1.130 177.785 176.600 0.091 0.000 1.051 341 K CA 1.156 57.492 56.287 0.081 0.000 0.941 341 K CB 0.158 32.687 32.500 0.048 0.000 0.719 341 K HN 0.010 nan 8.250 nan 0.000 0.440 342 N N 0.228 118.984 118.700 0.094 0.000 2.521 342 N HA -0.090 4.650 4.740 0.000 0.000 0.188 342 N C -0.530 175.048 175.510 0.114 0.000 1.146 342 N CA 0.119 53.217 53.050 0.079 0.000 0.893 342 N CB -0.267 38.251 38.487 0.051 0.000 0.975 342 N HN 0.171 nan 8.380 nan 0.000 0.451 343 Y N 1.707 122.043 120.300 0.060 0.000 2.944 343 Y HA -0.124 4.426 4.550 0.000 0.000 0.340 343 Y C 0.553 176.494 175.900 0.068 0.000 1.275 343 Y CA 0.263 58.420 58.100 0.094 0.000 1.590 343 Y CB 0.200 38.788 38.460 0.212 0.000 1.218 343 Y HN 0.012 nan 8.280 nan 0.000 0.576 344 L N 5.593 126.473 121.223 -0.573 0.000 2.367 344 L HA 0.039 4.379 4.340 0.000 0.000 0.275 344 L C 0.590 177.223 176.870 -0.394 0.000 1.129 344 L CA -0.178 54.435 54.840 -0.378 0.000 0.839 344 L CB 0.756 42.654 42.059 -0.269 0.000 1.133 344 L HN 0.590 nan 8.230 nan 0.000 0.453 345 E N 3.851 123.968 120.200 -0.137 0.000 2.900 345 E HA -0.125 4.225 4.350 0.000 0.000 0.259 345 E C -0.097 176.495 176.600 -0.014 0.000 0.918 345 E CA 0.464 56.842 56.400 -0.036 0.000 0.960 345 E CB 0.195 29.888 29.700 -0.012 0.000 0.908 345 E HN 0.546 nan 8.360 nan 0.000 0.511 346 R N 2.882 123.421 120.500 0.066 0.000 2.686 346 R HA 0.500 4.840 4.340 0.000 0.000 0.286 346 R C -0.523 175.826 176.300 0.081 0.000 0.969 346 R CA -0.940 55.212 56.100 0.086 0.000 0.898 346 R CB 1.091 31.439 30.300 0.081 0.000 1.183 346 R HN 0.334 nan 8.270 nan 0.000 0.456 347 R N 1.986 122.549 120.500 0.106 0.000 2.674 347 R HA 0.338 4.678 4.340 0.000 0.000 0.266 347 R C -0.419 175.933 176.300 0.086 0.000 1.016 347 R CA -0.723 55.437 56.100 0.099 0.000 1.062 347 R CB 1.026 31.404 30.300 0.130 0.000 1.142 347 R HN 0.740 nan 8.270 nan 0.000 0.517 348 E N 0.103 120.331 120.200 0.046 0.000 2.280 348 E HA 0.125 4.475 4.350 0.000 0.000 0.264 348 E C 0.433 177.077 176.600 0.074 0.000 1.064 348 E CA -0.557 55.829 56.400 -0.023 0.000 0.900 348 E CB 0.665 30.315 29.700 -0.084 0.000 1.123 348 E HN 0.408 nan 8.360 nan 0.000 0.418 349 W N 0.666 121.834 121.300 -0.221 0.000 2.392 349 W HA -0.146 4.514 4.660 -0.000 0.000 0.279 349 W C 2.268 178.595 176.519 -0.319 0.000 1.225 349 W CA 1.232 58.274 57.345 -0.504 0.000 1.233 349 W CB -1.263 27.446 29.460 -1.252 0.000 1.122 349 W HN 0.528 nan 8.180 nan 0.000 0.561 350 S N 0.096 115.811 115.700 0.024 0.000 2.500 350 S HA -0.151 4.319 4.470 0.000 0.000 0.239 350 S C 1.684 176.354 174.600 0.117 0.000 0.989 350 S CA 1.284 59.525 58.200 0.068 0.000 0.951 350 S CB -0.882 62.340 63.200 0.037 0.000 0.759 350 S HN 0.211 nan 8.310 nan 0.000 0.523 351 S N 0.153 115.928 115.700 0.125 0.000 2.593 351 S HA 0.305 4.775 4.470 0.000 0.000 0.217 351 S C 0.113 174.834 174.600 0.201 0.000 0.966 351 S CA -0.550 57.736 58.200 0.143 0.000 0.914 351 S CB -0.427 62.849 63.200 0.126 0.000 0.776 351 S HN 0.446 nan 8.310 nan 0.000 0.523 352 L N 1.885 123.258 121.223 0.249 0.000 2.298 352 L HA 0.532 4.872 4.340 0.000 0.000 0.284 352 L C -1.065 176.003 176.870 0.329 0.000 1.013 352 L CA -1.311 53.712 54.840 0.305 0.000 0.824 352 L CB 1.048 43.320 42.059 0.355 0.000 1.221 352 L HN 0.315 nan 8.230 nan 0.000 0.418 353 Y N 5.517 125.912 120.300 0.159 0.000 2.404 353 Y HA 0.585 5.135 4.550 0.000 0.000 0.344 353 Y C -0.542 175.419 175.900 0.103 0.000 0.995 353 Y CA -0.120 58.056 58.100 0.126 0.000 1.201 353 Y CB 0.682 39.199 38.460 0.095 0.000 1.151 353 Y HN 0.492 nan 8.280 nan 0.000 0.517 357 D N -0.183 120.273 120.400 0.093 0.000 2.355 357 D HA -0.022 4.619 4.640 0.000 0.000 0.218 357 D C 0.191 176.608 176.300 0.195 0.000 1.004 357 D CA 0.784 54.878 54.000 0.156 0.000 0.880 357 D CB 0.150 41.007 40.800 0.094 0.000 0.911 357 D HN 0.667 nan 8.370 nan 0.000 0.528 358 D N 0.698 121.135 120.400 0.062 0.000 2.303 358 D HA 0.059 4.699 4.640 0.000 0.000 0.236 358 D C 0.542 176.725 176.300 -0.196 0.000 1.068 358 D CA -0.229 53.722 54.000 -0.082 0.000 0.830 358 D CB 1.413 42.139 40.800 -0.122 0.000 1.109 358 D HN 0.015 nan 8.370 nan 0.000 0.496 359 E N 1.146 121.083 120.200 -0.438 0.000 2.085 359 E HA -0.192 4.158 4.350 0.000 0.000 0.194 359 E C 1.902 178.369 176.600 -0.222 0.000 0.994 359 E CA 1.624 57.729 56.400 -0.492 0.000 0.801 359 E CB 0.066 29.466 29.700 -0.500 0.000 0.743 359 E HN 0.628 nan 8.360 nan 0.000 0.453 360 T N -0.621 113.831 114.554 -0.171 0.000 2.821 360 T HA -0.039 4.311 4.350 0.000 0.000 0.267 360 T C 2.087 176.725 174.700 -0.103 0.000 1.046 360 T CA 1.084 63.115 62.100 -0.114 0.000 1.139 360 T CB -0.144 68.667 68.868 -0.095 0.000 0.871 360 T HN 0.157 nan 8.240 nan 0.000 0.454 361 A N 1.813 124.563 122.820 -0.116 0.000 1.898 361 A HA 0.412 4.733 4.320 0.000 0.000 0.216 361 A C 2.857 180.376 177.584 -0.107 0.000 1.181 361 A CA 1.750 53.716 52.037 -0.118 0.000 0.620 361 A CB -1.442 17.477 19.000 -0.135 0.000 0.819 361 A HN 0.765 nan 8.150 nan 0.000 0.442 362 A N 0.182 122.950 122.820 -0.087 0.000 1.851 362 A HA 0.084 4.404 4.320 0.000 0.000 0.216 362 A C 2.570 180.132 177.584 -0.038 0.000 1.195 362 A CA 2.552 54.556 52.037 -0.054 0.000 0.622 362 A CB -1.338 17.662 19.000 0.000 0.000 0.831 362 A HN 1.187 nan 8.150 nan 0.000 0.444 363 A N -0.728 122.067 122.820 -0.041 0.000 1.903 363 A HA -0.169 4.151 4.320 0.000 0.000 0.219 363 A C 2.181 179.758 177.584 -0.012 0.000 1.191 363 A CA 2.109 54.133 52.037 -0.022 0.000 0.638 363 A CB -0.733 18.248 19.000 -0.032 0.000 0.823 363 A HN 0.783 nan 8.150 nan 0.000 0.451 364 L N -0.435 120.769 121.223 -0.031 0.000 2.056 364 L HA -0.045 4.296 4.340 0.000 0.000 0.207 364 L C 2.308 179.177 176.870 -0.001 0.000 1.078 364 L CA 1.560 56.388 54.840 -0.019 0.000 0.749 364 L CB -0.602 41.432 42.059 -0.041 0.000 0.901 364 L HN 0.417 nan 8.230 nan 0.000 0.433 365 L N -1.546 119.656 121.223 -0.035 0.000 2.042 365 L HA -0.305 4.035 4.340 0.000 0.000 0.210 365 L C 2.622 179.581 176.870 0.148 0.000 1.076 365 L CA 1.525 56.370 54.840 0.008 0.000 0.749 365 L CB -0.822 41.157 42.059 -0.133 0.000 0.893 365 L HN 0.367 nan 8.230 nan 0.000 0.432 366 C N -0.208 119.145 119.300 0.088 0.000 2.429 366 C HA -0.158 4.302 4.460 0.000 0.000 0.277 366 C C 2.765 177.815 174.990 0.100 0.000 1.262 366 C CA 0.680 59.759 59.018 0.101 0.000 1.733 366 C CB -0.729 27.048 27.740 0.062 0.000 2.010 366 C HN 0.426 nan 8.230 nan 0.000 0.483 367 K N 0.531 120.978 120.400 0.078 0.000 2.147 367 K HA -0.050 4.270 4.320 0.000 0.000 0.205 367 K C 1.617 178.279 176.600 0.104 0.000 1.049 367 K CA 1.063 57.395 56.287 0.075 0.000 0.936 367 K CB -0.195 32.338 32.500 0.056 0.000 0.722 367 K HN 0.520 nan 8.250 nan 0.000 0.446 368 L N -0.760 120.551 121.223 0.146 0.000 2.478 368 L HA 0.029 4.369 4.340 0.000 0.000 0.223 368 L C 1.201 178.235 176.870 0.274 0.000 1.140 368 L CA 0.634 55.599 54.840 0.207 0.000 0.842 368 L CB 0.032 42.238 42.059 0.245 0.000 0.953 368 L HN 0.490 nan 8.230 nan 0.000 0.452 369 G N -0.987 107.942 108.800 0.216 0.000 2.168 369 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 369 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 369 G C 0.084 175.040 174.900 0.094 0.000 0.997 369 G CA -0.668 44.505 45.100 0.122 0.000 0.658 369 G HN 0.105 nan 8.290 nan 0.000 0.513 370 F N 0.744 120.798 119.950 0.174 0.000 2.410 370 F HA 0.515 5.042 4.527 0.000 0.000 0.334 370 F C 0.953 176.795 175.800 0.070 0.000 1.134 370 F CA -0.598 57.470 58.000 0.114 0.000 1.227 370 F CB 0.717 39.712 39.000 -0.008 0.000 1.194 370 F HN -0.003 nan 8.300 nan 0.000 0.571 371 N N 2.017 120.876 118.700 0.265 0.000 2.663 371 N HA 0.369 5.109 4.740 0.000 0.000 0.250 371 N C -1.081 174.459 175.510 0.049 0.000 1.129 371 N CA -0.038 53.117 53.050 0.175 0.000 0.995 371 N CB -0.008 38.621 38.487 0.237 0.000 1.324 371 N HN 0.629 nan 8.380 nan 0.000 0.512 372 A N 1.809 124.637 122.820 0.013 0.000 2.340 372 A HA 0.742 5.062 4.320 0.000 0.000 0.331 372 A C -0.286 177.225 177.584 -0.123 0.000 1.140 372 A CA -0.607 51.363 52.037 -0.112 0.000 0.801 372 A CB 1.081 20.044 19.000 -0.062 0.000 1.234 372 A HN 0.386 nan 8.150 nan 0.000 0.469 373 V N -0.513 119.287 119.914 -0.191 0.000 3.130 373 V HA 0.598 4.718 4.120 0.000 0.000 0.310 373 V C -0.387 175.711 176.094 0.005 0.000 1.158 373 V CA -0.774 61.479 62.300 -0.078 0.000 1.029 373 V CB 1.710 33.482 31.823 -0.085 0.000 1.057 373 V HN 1.045 nan 8.190 nan 0.000 0.436 374 H N 2.510 121.557 119.070 -0.039 0.000 2.488 374 H HA 0.411 4.967 4.556 0.000 0.000 0.322 374 H C -1.297 174.048 175.328 0.028 0.000 1.078 374 H CA -0.534 55.509 56.048 -0.008 0.000 1.260 374 H CB 1.099 30.853 29.762 -0.013 0.000 1.425 374 H HN 0.971 nan 8.280 nan 0.000 0.471 375 H N 7.732 126.527 119.070 -0.459 0.000 2.741 375 H HA 0.252 4.808 4.556 0.000 0.000 0.282 375 H C -2.400 172.570 175.328 -0.597 0.000 1.122 375 H CA -2.045 53.771 56.048 -0.387 0.000 1.293 375 H CB 0.926 30.599 29.762 -0.148 0.000 1.415 375 H HN 0.575 nan 8.280 nan 0.000 0.472 376 P HA 0.138 nan 4.420 nan 0.000 0.274 376 P C -0.047 177.291 177.300 0.063 0.000 1.246 376 P CA -0.486 62.496 63.100 -0.196 0.000 0.795 376 P CB 0.686 32.317 31.700 -0.115 0.000 1.006 377 A N 0.000 122.866 122.820 0.077 0.000 2.254 377 A HA 0.000 4.320 4.320 0.000 0.000 0.244 377 A CA 0.000 52.083 52.037 0.077 0.000 0.836 377 A CB 0.000 19.034 19.000 0.056 0.000 0.831 377 A HN 0.000 nan 8.150 nan 0.000 0.486