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 2pzj_1_A DATA FIRST_RESID 8 DATA SEQUENCE SKLANTNVMV VGGAGFVGSN LVKRLLELGV NQVHVVDNLL SAEKINVPDH DATA SEQUENCE PAVRFSETSI TDDALLASLQ DEYDYVFHLA TYHGNQSSIH DPLADHENNT DATA SEQUENCE LTTLKLYERL KHFKRLKKVV YSAAGXXXXX XXXXXXXXXE ETDIVSLHNN DATA SEQUENCE DSPYSMSKIF GEFYSVYYHK QHQLPTVRAR FQNVYGPGEI LGAGRWRGTP DATA SEQUENCE ATVWRNVTPT FIYKALKGMP LPLENGGVAT RDFIFVEDVA NGLIACAADG DATA SEQUENCE TPGGVYNIAS GKETSIADLA TKINEITGNN TELDRLPKRP WDNSXXXXGS DATA SEQUENCE PEKARRELGF SADVSIDDGL RKTIEWTKAN LAVIEQIMRK HDSALATY 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.615 174.600 0.025 0.000 1.055 8 S CA 0.000 58.205 58.200 0.008 0.000 1.107 8 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 9 K N 1.940 122.355 120.400 0.026 0.000 2.360 9 K HA -0.031 4.282 4.320 -0.012 0.000 0.201 9 K C 1.021 177.683 176.600 0.102 0.000 1.046 9 K CA 1.164 57.492 56.287 0.070 0.000 0.940 9 K CB -0.219 32.331 32.500 0.083 0.000 0.748 9 K HN 0.468 nan 8.250 nan 0.000 0.465 10 L N 0.164 121.405 121.223 0.031 0.000 2.567 10 L HA 0.124 4.457 4.340 -0.012 0.000 0.225 10 L C 0.549 177.470 176.870 0.086 0.000 1.119 10 L CA 0.020 54.893 54.840 0.054 0.000 0.871 10 L CB -0.122 41.897 42.059 -0.065 0.000 1.036 10 L HN -0.050 nan 8.230 nan 0.000 0.459 11 A N 0.256 123.113 122.820 0.061 0.000 2.567 11 A HA 0.084 4.397 4.320 -0.012 0.000 0.240 11 A C 0.881 178.508 177.584 0.073 0.000 1.053 11 A CA 0.578 52.648 52.037 0.055 0.000 0.755 11 A CB -0.662 18.362 19.000 0.041 0.000 0.978 11 A HN 0.662 nan 8.150 nan 0.000 0.507 12 N N -0.889 117.851 118.700 0.066 0.000 2.753 12 N HA -0.197 4.536 4.740 -0.012 0.000 0.251 12 N C 0.178 175.738 175.510 0.082 0.000 1.097 12 N CA 1.266 54.355 53.050 0.065 0.000 0.786 12 N CB -1.669 36.848 38.487 0.050 0.000 1.137 12 N HN 1.090 nan 8.380 nan 0.000 0.566 13 T N -2.680 111.947 114.554 0.122 0.000 2.927 13 T HA 0.500 4.843 4.350 -0.012 0.000 0.281 13 T C -0.010 174.786 174.700 0.161 0.000 0.998 13 T CA -0.828 61.368 62.100 0.160 0.000 1.019 13 T CB 1.447 70.488 68.868 0.289 0.000 1.061 13 T HN 0.011 nan 8.240 nan 0.000 0.518 14 N N 0.725 119.521 118.700 0.159 0.000 2.419 14 N HA 0.569 5.302 4.740 -0.012 0.000 0.277 14 N C -1.127 174.584 175.510 0.334 0.000 1.006 14 N CA -0.494 52.667 53.050 0.186 0.000 0.923 14 N CB 1.586 40.109 38.487 0.060 0.000 1.140 14 N HN 0.548 nan 8.380 nan 0.000 0.488 15 V N 2.388 122.531 119.914 0.382 0.000 2.735 15 V HA 0.454 4.567 4.120 -0.012 0.000 0.310 15 V C -0.058 176.276 176.094 0.401 0.000 1.061 15 V CA -0.839 61.718 62.300 0.428 0.000 0.913 15 V CB 2.311 34.383 31.823 0.415 0.000 1.005 15 V HN 0.578 nan 8.190 nan 0.000 0.428 16 M N 4.359 124.108 119.600 0.248 0.000 2.268 16 M HA 0.646 5.119 4.480 -0.012 0.000 0.344 16 M C -1.604 174.793 176.300 0.161 0.000 1.106 16 M CA -0.526 54.807 55.300 0.056 0.000 1.010 16 M CB 1.609 33.967 32.600 -0.404 0.000 1.649 16 M HN 0.483 nan 8.290 nan 0.000 0.443 17 V N 6.103 126.098 119.914 0.136 0.000 2.284 17 V HA 0.274 4.387 4.120 -0.012 0.000 0.274 17 V C -0.245 175.904 176.094 0.092 0.000 1.023 17 V CA -0.845 61.549 62.300 0.157 0.000 0.808 17 V CB 0.942 32.824 31.823 0.099 0.000 1.035 17 V HN 0.680 nan 8.190 nan 0.000 0.445 18 V N 3.959 123.936 119.914 0.105 0.000 2.521 18 V HA 0.494 4.607 4.120 -0.012 0.000 0.286 18 V C 1.480 177.668 176.094 0.156 0.000 1.034 18 V CA 0.998 63.360 62.300 0.104 0.000 1.045 18 V CB 0.443 32.332 31.823 0.110 0.000 0.974 18 V HN 1.214 nan 8.190 nan 0.000 0.480 19 G N 4.103 112.981 108.800 0.130 0.000 2.143 19 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.248 19 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.248 19 G C 0.940 175.896 174.900 0.093 0.000 0.991 19 G CA 0.366 45.540 45.100 0.122 0.000 0.689 19 G HN 1.347 nan 8.290 nan 0.000 0.522 20 G N -0.069 108.787 108.800 0.093 0.000 2.535 20 G HA2 0.271 4.224 3.960 -0.012 0.000 0.218 20 G HA3 0.271 4.224 3.960 -0.012 0.000 0.218 20 G C 1.567 176.482 174.900 0.025 0.000 1.122 20 G CA 1.800 46.931 45.100 0.052 0.000 0.769 20 G HN 1.592 nan 8.290 nan 0.000 0.549 21 A N 0.056 122.907 122.820 0.053 0.000 2.251 21 A HA 0.558 4.871 4.320 -0.012 0.000 0.209 21 A C 1.638 179.230 177.584 0.014 0.000 1.187 21 A CA 0.764 52.798 52.037 -0.006 0.000 0.823 21 A CB -0.106 18.884 19.000 -0.016 0.000 0.846 21 A HN 0.469 nan 8.150 nan 0.000 0.486 22 G N -1.637 107.186 108.800 0.038 0.000 2.516 22 G HA2 0.315 4.268 3.960 -0.012 0.000 0.276 22 G HA3 0.315 4.268 3.960 -0.012 0.000 0.276 22 G C 0.705 175.648 174.900 0.072 0.000 1.390 22 G CA 0.048 45.185 45.100 0.061 0.000 1.050 22 G HN 0.172 nan 8.290 nan 0.000 0.519 23 F N -0.249 119.658 119.950 -0.071 0.000 2.031 23 F HA -0.106 4.413 4.527 -0.013 0.000 0.295 23 F C 2.588 178.293 175.800 -0.158 0.000 1.133 23 F CA 1.920 59.846 58.000 -0.123 0.000 1.188 23 F CB -0.756 38.187 39.000 -0.095 0.000 0.974 23 F HN 0.021 nan 8.300 nan 0.000 0.473 24 V N 0.841 120.456 119.914 -0.497 0.000 2.358 24 V HA -0.137 3.976 4.120 -0.012 0.000 0.246 24 V C 2.801 178.677 176.094 -0.364 0.000 1.047 24 V CA 1.734 63.656 62.300 -0.630 0.000 1.035 24 V CB -1.721 29.837 31.823 -0.442 0.000 0.658 24 V HN 0.576 nan 8.190 nan 0.000 0.452 25 G N 0.724 109.410 108.800 -0.190 0.000 2.459 25 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.217 25 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.217 25 G C 1.899 176.706 174.900 -0.156 0.000 1.183 25 G CA 1.567 46.587 45.100 -0.134 0.000 0.776 25 G HN 0.639 nan 8.290 nan 0.000 0.552 26 S N 0.966 116.588 115.700 -0.130 0.000 2.368 26 S HA -0.153 4.310 4.470 -0.012 0.000 0.225 26 S C 2.072 176.568 174.600 -0.172 0.000 1.030 26 S CA 1.470 59.597 58.200 -0.121 0.000 0.999 26 S CB -0.523 62.631 63.200 -0.078 0.000 0.844 26 S HN 0.424 nan 8.310 nan 0.000 0.459 27 N N 1.417 119.970 118.700 -0.245 0.000 2.188 27 N HA -0.022 4.711 4.740 -0.012 0.000 0.184 27 N C 1.717 177.051 175.510 -0.294 0.000 1.018 27 N CA 1.287 54.160 53.050 -0.295 0.000 0.858 27 N CB -0.480 37.755 38.487 -0.421 0.000 0.989 27 N HN 0.347 nan 8.380 nan 0.000 0.426 28 L N 1.553 122.580 121.223 -0.326 0.000 2.046 28 L HA -0.087 4.246 4.340 -0.012 0.000 0.208 28 L C 2.162 178.851 176.870 -0.301 0.000 1.077 28 L CA 1.274 55.896 54.840 -0.364 0.000 0.747 28 L CB -0.683 41.108 42.059 -0.447 0.000 0.896 28 L HN -0.137 nan 8.230 nan 0.000 0.432 29 V N -0.310 119.468 119.914 -0.227 0.000 2.287 29 V HA -0.341 3.772 4.120 -0.012 0.000 0.248 29 V C 2.814 178.812 176.094 -0.159 0.000 1.053 29 V CA 2.038 64.240 62.300 -0.164 0.000 1.027 29 V CB -1.075 30.683 31.823 -0.107 0.000 0.646 29 V HN 0.526 nan 8.190 nan 0.000 0.447 30 K N -0.055 120.254 120.400 -0.152 0.000 2.044 30 K HA -0.261 4.052 4.320 -0.012 0.000 0.210 30 K C 2.301 178.824 176.600 -0.127 0.000 1.049 30 K CA 2.147 58.359 56.287 -0.125 0.000 0.927 30 K CB -0.571 31.860 32.500 -0.114 0.000 0.713 30 K HN 0.502 nan 8.250 nan 0.000 0.443 31 R N 0.457 120.863 120.500 -0.157 0.000 2.075 31 R HA 0.175 4.508 4.340 -0.012 0.000 0.232 31 R C 2.402 178.621 176.300 -0.136 0.000 1.126 31 R CA 1.729 57.742 56.100 -0.144 0.000 0.963 31 R CB -0.817 29.374 30.300 -0.181 0.000 0.858 31 R HN 0.459 nan 8.270 nan 0.000 0.435 32 L N -0.017 121.107 121.223 -0.163 0.000 2.012 32 L HA -0.201 4.133 4.340 -0.012 0.000 0.210 32 L C 2.329 179.143 176.870 -0.093 0.000 1.073 32 L CA 1.419 56.183 54.840 -0.127 0.000 0.748 32 L CB -0.535 41.447 42.059 -0.129 0.000 0.891 32 L HN 0.201 nan 8.230 nan 0.000 0.431 33 L N -0.543 120.605 121.223 -0.124 0.000 2.012 33 L HA -0.245 4.089 4.340 -0.012 0.000 0.210 33 L C 2.515 179.342 176.870 -0.071 0.000 1.073 33 L CA 1.391 56.146 54.840 -0.142 0.000 0.748 33 L CB -0.564 41.341 42.059 -0.256 0.000 0.891 33 L HN 0.286 nan 8.230 nan 0.000 0.431 34 E N 0.076 120.239 120.200 -0.061 0.000 2.171 34 E HA -0.221 4.122 4.350 -0.012 0.000 0.197 34 E C 2.114 178.700 176.600 -0.024 0.000 0.997 34 E CA 1.044 57.425 56.400 -0.032 0.000 0.810 34 E CB -0.082 29.595 29.700 -0.038 0.000 0.738 34 E HN 0.484 nan 8.360 nan 0.000 0.467 35 L N -0.774 120.428 121.223 -0.035 0.000 2.599 35 L HA 0.117 4.450 4.340 -0.012 0.000 0.230 35 L C 1.152 178.020 176.870 -0.004 0.000 1.141 35 L CA 0.333 55.160 54.840 -0.022 0.000 0.877 35 L CB 0.089 42.126 42.059 -0.036 0.000 1.009 35 L HN 0.288 nan 8.230 nan 0.000 0.447 36 G N 0.955 109.754 108.800 -0.001 0.000 2.165 36 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.226 36 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.226 36 G C 0.304 175.222 174.900 0.030 0.000 1.035 36 G CA 0.107 45.218 45.100 0.018 0.000 0.744 36 G HN 0.208 nan 8.290 nan 0.000 0.501 37 V N -1.887 118.042 119.914 0.024 0.000 3.178 37 V HA 0.453 4.566 4.120 -0.012 0.000 0.306 37 V C 1.505 177.633 176.094 0.057 0.000 1.107 37 V CA 0.854 63.187 62.300 0.054 0.000 1.195 37 V CB 0.988 32.849 31.823 0.064 0.000 0.993 37 V HN 0.354 nan 8.190 nan 0.000 0.493 38 N N 2.328 121.072 118.700 0.074 0.000 2.173 38 N HA 0.158 4.891 4.740 -0.012 0.000 0.184 38 N C 0.607 176.162 175.510 0.075 0.000 1.025 38 N CA 1.680 54.771 53.050 0.068 0.000 0.852 38 N CB -0.042 38.480 38.487 0.058 0.000 0.998 38 N HN 1.198 nan 8.380 nan 0.000 0.427 39 Q N -0.613 119.242 119.800 0.093 0.000 2.340 39 Q HA 0.652 4.985 4.340 -0.012 0.000 0.276 39 Q C -1.718 174.372 176.000 0.149 0.000 1.048 39 Q CA -0.853 55.016 55.803 0.109 0.000 0.832 39 Q CB 1.775 30.571 28.738 0.098 0.000 1.373 39 Q HN 0.080 nan 8.270 nan 0.000 0.409 40 V N 2.287 122.289 119.914 0.146 0.000 2.378 40 V HA 0.396 4.509 4.120 -0.012 0.000 0.288 40 V C -0.384 175.874 176.094 0.274 0.000 1.016 40 V CA -0.646 61.767 62.300 0.189 0.000 0.840 40 V CB 1.334 33.216 31.823 0.098 0.000 0.994 40 V HN 0.973 nan 8.190 nan 0.000 0.431 41 H N 4.432 123.634 119.070 0.220 0.000 2.741 41 H HA 0.496 5.045 4.556 -0.012 0.000 0.282 41 H C -0.785 174.649 175.328 0.176 0.000 1.122 41 H CA -0.698 55.482 56.048 0.219 0.000 1.293 41 H CB 1.236 31.187 29.762 0.314 0.000 1.415 41 H HN 0.493 nan 8.280 nan 0.000 0.472 42 V N 6.876 126.995 119.914 0.342 0.000 2.455 42 V HA 0.040 4.153 4.120 -0.012 0.000 0.273 42 V C 0.004 176.206 176.094 0.180 0.000 1.045 42 V CA -0.392 62.061 62.300 0.256 0.000 0.976 42 V CB 1.089 33.118 31.823 0.343 0.000 0.993 42 V HN 0.489 nan 8.190 nan 0.000 0.475 43 V N 4.933 124.848 119.914 0.001 0.000 2.357 43 V HA 0.575 4.688 4.120 -0.012 0.000 0.284 43 V C -0.409 175.722 176.094 0.062 0.000 1.018 43 V CA -0.342 61.918 62.300 -0.067 0.000 0.841 43 V CB 1.525 33.224 31.823 -0.208 0.000 0.991 43 V HN 0.922 nan 8.190 nan 0.000 0.437 44 D N 3.422 123.884 120.400 0.104 0.000 2.931 44 D HA 0.160 4.793 4.640 -0.012 0.000 0.215 44 D C 0.125 176.517 176.300 0.154 0.000 1.297 44 D CA -0.367 53.749 54.000 0.194 0.000 0.892 44 D CB 1.919 42.926 40.800 0.345 0.000 1.642 44 D HN 0.532 nan 8.370 nan 0.000 0.560 45 N N 4.111 122.881 118.700 0.117 0.000 2.461 45 N HA 0.009 4.742 4.740 -0.012 0.000 0.188 45 N C 1.164 176.758 175.510 0.140 0.000 1.134 45 N CA 0.064 53.173 53.050 0.098 0.000 0.878 45 N CB -0.268 38.265 38.487 0.078 0.000 0.972 45 N HN 0.640 nan 8.380 nan 0.000 0.456 46 L N -1.154 120.176 121.223 0.177 0.000 4.040 46 L HA -0.223 4.110 4.340 -0.012 0.000 0.410 46 L C 1.049 177.989 176.870 0.117 0.000 1.187 46 L CA 0.043 54.976 54.840 0.156 0.000 0.956 46 L CB -1.502 40.663 42.059 0.176 0.000 2.022 46 L HN 0.207 nan 8.230 nan 0.000 0.897 47 L N 0.707 122.001 121.223 0.118 0.000 2.083 47 L HA -0.080 4.253 4.340 -0.012 0.000 0.209 47 L C 1.934 178.843 176.870 0.066 0.000 1.083 47 L CA 2.649 57.558 54.840 0.115 0.000 0.752 47 L CB -0.067 42.087 42.059 0.158 0.000 0.899 47 L HN 0.559 nan 8.230 nan 0.000 0.433 48 S N -2.001 113.725 115.700 0.043 0.000 2.902 48 S HA 0.797 5.260 4.470 -0.012 0.000 0.250 48 S C 0.041 174.624 174.600 -0.028 0.000 1.046 48 S CA -0.141 58.039 58.200 -0.033 0.000 1.069 48 S CB 0.108 63.266 63.200 -0.071 0.000 0.967 48 S HN 0.427 nan 8.310 nan 0.000 0.530 49 A N 0.899 123.732 122.820 0.021 0.000 2.594 49 A HA 0.827 5.140 4.320 -0.012 0.000 0.291 49 A C -1.255 176.350 177.584 0.036 0.000 1.105 49 A CA -0.664 51.390 52.037 0.028 0.000 0.694 49 A CB 1.269 20.300 19.000 0.053 0.000 1.291 49 A HN 0.211 nan 8.150 nan 0.000 0.410 50 E N 0.814 121.027 120.200 0.021 0.000 2.195 50 E HA 0.274 4.617 4.350 -0.012 0.000 0.271 50 E C -0.056 176.534 176.600 -0.018 0.000 0.923 50 E CA -0.941 55.468 56.400 0.015 0.000 0.790 50 E CB 1.973 31.683 29.700 0.017 0.000 1.155 50 E HN 0.584 nan 8.360 nan 0.000 0.402 51 K N 2.190 122.575 120.400 -0.024 0.000 2.152 51 K HA -0.102 4.211 4.320 -0.012 0.000 0.206 51 K C 1.798 178.331 176.600 -0.111 0.000 1.048 51 K CA 0.922 57.149 56.287 -0.100 0.000 0.933 51 K CB -0.394 32.088 32.500 -0.030 0.000 0.721 51 K HN 0.674 nan 8.250 nan 0.000 0.447 52 I N -1.715 118.829 120.570 -0.043 0.000 2.700 52 I HA -0.158 4.005 4.170 -0.012 0.000 0.261 52 I C 1.219 177.329 176.117 -0.012 0.000 1.219 52 I CA 1.229 62.517 61.300 -0.020 0.000 1.463 52 I CB -0.335 37.671 38.000 0.010 0.000 1.092 52 I HN -0.113 nan 8.210 nan 0.000 0.452 53 N N 1.110 119.796 118.700 -0.023 0.000 2.461 53 N HA 0.120 4.853 4.740 -0.012 0.000 0.188 53 N C 0.296 175.757 175.510 -0.080 0.000 1.134 53 N CA 0.289 53.327 53.050 -0.020 0.000 0.878 53 N CB 0.201 38.689 38.487 0.002 0.000 0.972 53 N HN 0.244 nan 8.380 nan 0.000 0.456 54 V N 2.113 121.931 119.914 -0.160 0.000 2.904 54 V HA 0.347 4.460 4.120 -0.012 0.000 0.305 54 V C -1.969 174.062 176.094 -0.104 0.000 1.067 54 V CA -1.361 60.816 62.300 -0.206 0.000 1.044 54 V CB 1.378 32.902 31.823 -0.497 0.000 1.050 54 V HN 0.070 nan 8.190 nan 0.000 0.475 55 P HA 0.342 nan 4.420 nan 0.000 0.287 55 P C -0.925 176.405 177.300 0.051 0.000 1.270 55 P CA -0.643 62.468 63.100 0.019 0.000 0.844 55 P CB 0.905 32.639 31.700 0.057 0.000 1.068 56 D N -0.453 119.983 120.400 0.060 0.000 2.652 56 D HA -0.019 4.614 4.640 -0.012 0.000 0.247 56 D C 0.369 176.714 176.300 0.076 0.000 1.232 56 D CA 0.351 54.385 54.000 0.057 0.000 0.863 56 D CB -0.894 39.923 40.800 0.029 0.000 1.023 56 D HN 0.390 nan 8.370 nan 0.000 0.474 57 H N 1.444 120.528 119.070 0.023 0.000 2.487 57 H HA 0.129 4.677 4.556 -0.013 0.000 0.333 57 H C -1.384 173.965 175.328 0.035 0.000 1.114 57 H CA -1.617 54.447 56.048 0.026 0.000 1.310 57 H CB 2.191 31.968 29.762 0.025 0.000 1.462 57 H HN -0.149 nan 8.280 nan 0.000 0.516 58 P HA -0.063 nan 4.420 nan 0.000 0.222 58 P C 0.804 178.224 177.300 0.199 0.000 1.147 58 P CA 0.995 64.124 63.100 0.050 0.000 0.790 58 P CB 0.198 31.869 31.700 -0.048 0.000 0.780 59 A N -0.342 122.768 122.820 0.484 0.000 2.132 59 A HA 0.138 4.451 4.320 -0.012 0.000 0.213 59 A C 1.124 178.808 177.584 0.165 0.000 1.154 59 A CA 0.298 52.501 52.037 0.277 0.000 0.753 59 A CB -0.413 18.708 19.000 0.202 0.000 0.826 59 A HN 0.071 nan 8.150 nan 0.000 0.469 60 V N 1.492 121.519 119.914 0.189 0.000 2.385 60 V HA 0.270 4.383 4.120 -0.012 0.000 0.269 60 V C 0.391 176.592 176.094 0.178 0.000 1.043 60 V CA -0.500 61.892 62.300 0.153 0.000 0.906 60 V CB 0.873 32.773 31.823 0.127 0.000 0.995 60 V HN 0.488 nan 8.190 nan 0.000 0.467 61 R N 4.632 125.247 120.500 0.193 0.000 2.294 61 R HA 0.421 4.754 4.340 -0.012 0.000 0.319 61 R C -1.526 174.988 176.300 0.357 0.000 0.984 61 R CA -0.546 55.667 56.100 0.189 0.000 0.861 61 R CB 0.918 31.239 30.300 0.035 0.000 1.104 61 R HN 0.543 nan 8.270 nan 0.000 0.451 62 F N 3.215 123.256 119.950 0.153 0.000 2.402 62 F HA 0.361 4.883 4.527 -0.007 0.000 0.355 62 F C -0.984 174.919 175.800 0.170 0.000 1.123 62 F CA -0.632 57.469 58.000 0.167 0.000 1.021 62 F CB 1.797 40.862 39.000 0.109 0.000 1.160 62 F HN 0.340 nan 8.300 nan 0.000 0.451 63 S N 5.269 120.846 115.700 -0.205 0.000 2.415 63 S HA 0.112 4.575 4.470 -0.012 0.000 0.313 63 S C 0.043 174.206 174.600 -0.729 0.000 1.067 63 S CA -0.572 57.438 58.200 -0.317 0.000 1.099 63 S CB 0.303 63.536 63.200 0.054 0.000 0.991 63 S HN 0.708 nan 8.310 nan 0.000 0.491 64 E N 3.321 122.986 120.200 -0.892 0.000 1.852 64 E HA 0.159 4.502 4.350 -0.012 0.000 0.276 64 E C -0.770 175.697 176.600 -0.220 0.000 1.163 64 E CA 0.081 56.104 56.400 -0.627 0.000 1.117 64 E CB -0.195 29.282 29.700 -0.371 0.000 1.124 64 E HN 0.472 nan 8.360 nan 0.000 0.458 65 T N 0.854 115.312 114.554 -0.159 0.000 2.942 65 T HA 0.089 4.432 4.350 -0.012 0.000 0.327 65 T C -0.707 173.970 174.700 -0.038 0.000 1.360 65 T CA -0.799 61.258 62.100 -0.072 0.000 1.055 65 T CB 1.621 70.448 68.868 -0.068 0.000 1.261 65 T HN 0.179 nan 8.240 nan 0.000 0.485 66 S N 0.753 116.445 115.700 -0.013 0.000 2.560 66 S HA 0.136 4.599 4.470 -0.012 0.000 0.284 66 S C 1.337 175.917 174.600 -0.033 0.000 1.327 66 S CA -0.506 57.691 58.200 -0.005 0.000 1.055 66 S CB -0.048 63.155 63.200 0.005 0.000 0.868 66 S HN 0.604 nan 8.310 nan 0.000 0.506 67 I N 4.842 125.386 120.570 -0.044 0.000 2.700 67 I HA -0.079 4.084 4.170 -0.012 0.000 0.261 67 I C 2.348 178.406 176.117 -0.099 0.000 1.219 67 I CA 1.898 63.145 61.300 -0.089 0.000 1.463 67 I CB -0.541 37.384 38.000 -0.125 0.000 1.092 67 I HN 0.937 nan 8.210 nan 0.000 0.452 68 T N -2.882 111.628 114.554 -0.073 0.000 3.148 68 T HA -0.038 4.305 4.350 -0.012 0.000 0.253 68 T C 0.799 175.470 174.700 -0.049 0.000 1.134 68 T CA -0.041 62.017 62.100 -0.071 0.000 1.051 68 T CB -0.805 68.030 68.868 -0.055 0.000 0.959 68 T HN 0.347 nan 8.240 nan 0.000 0.525 69 D N 1.595 121.972 120.400 -0.038 0.000 2.401 69 D HA 0.084 4.717 4.640 -0.012 0.000 0.254 69 D C 0.746 177.032 176.300 -0.023 0.000 1.192 69 D CA -0.192 53.794 54.000 -0.024 0.000 0.885 69 D CB 0.572 41.362 40.800 -0.017 0.000 1.147 69 D HN -0.009 nan 8.370 nan 0.000 0.478 70 D N 3.333 123.722 120.400 -0.018 0.000 2.123 70 D HA -0.197 4.436 4.640 -0.012 0.000 0.196 70 D C 1.819 178.118 176.300 -0.002 0.000 0.992 70 D CA 1.423 55.415 54.000 -0.014 0.000 0.833 70 D CB -0.228 40.566 40.800 -0.010 0.000 0.954 70 D HN 0.557 nan 8.370 nan 0.000 0.455 71 A N 0.853 123.675 122.820 0.004 0.000 1.877 71 A HA -0.148 4.165 4.320 -0.012 0.000 0.216 71 A C 2.244 179.842 177.584 0.023 0.000 1.186 71 A CA 1.190 53.235 52.037 0.014 0.000 0.620 71 A CB -0.812 18.195 19.000 0.012 0.000 0.822 71 A HN 0.260 nan 8.150 nan 0.000 0.443 72 L N -0.197 121.037 121.223 0.018 0.000 2.012 72 L HA -0.150 4.183 4.340 -0.012 0.000 0.210 72 L C 2.343 179.240 176.870 0.045 0.000 1.073 72 L CA 1.824 56.684 54.840 0.034 0.000 0.748 72 L CB -0.420 41.647 42.059 0.013 0.000 0.891 72 L HN 0.409 nan 8.230 nan 0.000 0.431 73 L N -0.337 120.893 121.223 0.012 0.000 2.013 73 L HA -0.241 4.092 4.340 -0.012 0.000 0.212 73 L C 2.676 179.575 176.870 0.048 0.000 1.073 73 L CA 1.441 56.284 54.840 0.005 0.000 0.753 73 L CB -0.947 41.087 42.059 -0.043 0.000 0.890 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 A N -0.448 122.399 122.820 0.044 0.000 2.066 74 A HA -0.153 4.160 4.320 -0.012 0.000 0.218 74 A C 2.457 180.093 177.584 0.087 0.000 1.157 74 A CA 1.511 53.585 52.037 0.061 0.000 0.670 74 A CB -0.511 18.513 19.000 0.040 0.000 0.804 74 A HN 0.524 nan 8.150 nan 0.000 0.453 75 S N -0.458 115.294 115.700 0.087 0.000 2.489 75 S HA 0.147 4.610 4.470 -0.012 0.000 0.228 75 S C 0.690 175.377 174.600 0.144 0.000 0.995 75 S CA -0.159 58.098 58.200 0.095 0.000 0.934 75 S CB -0.674 62.575 63.200 0.082 0.000 0.771 75 S HN 0.390 nan 8.310 nan 0.000 0.522 76 L N 2.335 123.684 121.223 0.209 0.000 2.453 76 L HA 0.239 4.572 4.340 -0.012 0.000 0.272 76 L C 0.390 177.457 176.870 0.330 0.000 1.182 76 L CA -0.129 54.916 54.840 0.341 0.000 0.858 76 L CB 0.353 42.660 42.059 0.413 0.000 1.120 76 L HN 0.329 nan 8.230 nan 0.000 0.474 77 Q N 1.359 121.282 119.800 0.205 0.000 2.297 77 Q HA 0.180 4.513 4.340 -0.012 0.000 0.268 77 Q C -0.715 175.002 176.000 -0.472 0.000 1.045 77 Q CA -0.689 55.046 55.803 -0.113 0.000 0.861 77 Q CB 1.718 30.376 28.738 -0.134 0.000 1.344 77 Q HN 0.373 nan 8.270 nan 0.000 0.452 78 D N 1.764 121.661 120.400 -0.840 0.000 2.671 78 D HA -0.018 4.615 4.640 -0.012 0.000 0.228 78 D C 0.216 176.238 176.300 -0.463 0.000 1.102 78 D CA 0.175 53.572 54.000 -1.005 0.000 1.044 78 D CB -0.045 40.252 40.800 -0.838 0.000 1.113 78 D HN 0.592 nan 8.370 nan 0.000 0.480 79 E N 0.724 120.646 120.200 -0.463 0.000 2.758 79 E HA 0.040 4.383 4.350 -0.012 0.000 0.215 79 E C -0.731 175.569 176.600 -0.501 0.000 0.985 79 E CA -0.585 55.540 56.400 -0.459 0.000 1.102 79 E CB -0.006 29.403 29.700 -0.485 0.000 1.042 79 E HN 0.146 nan 8.360 nan 0.000 0.480 80 Y N 1.050 121.343 120.300 -0.012 0.000 2.352 80 Y HA 0.300 4.842 4.550 -0.012 0.000 0.339 80 Y C 0.831 176.709 175.900 -0.036 0.000 0.992 80 Y CA -1.002 57.120 58.100 0.038 0.000 1.100 80 Y CB 1.525 40.055 38.460 0.117 0.000 1.192 80 Y HN -0.096 nan 8.280 nan 0.000 0.458 81 D N 1.563 122.000 120.400 0.061 0.000 2.183 81 D HA -0.071 4.562 4.640 -0.012 0.000 0.205 81 D C -0.508 175.447 176.300 -0.575 0.000 0.962 81 D CA 1.554 55.405 54.000 -0.248 0.000 0.849 81 D CB 0.288 40.959 40.800 -0.215 0.000 0.978 81 D HN 0.392 nan 8.370 nan 0.000 0.488 82 Y N -0.472 119.890 120.300 0.103 0.000 2.492 82 Y HA 0.428 4.971 4.550 -0.012 0.000 0.346 82 Y C -0.373 175.488 175.900 -0.065 0.000 0.997 82 Y CA -0.975 57.098 58.100 -0.045 0.000 1.025 82 Y CB 2.363 40.774 38.460 -0.082 0.000 1.263 82 Y HN -0.411 nan 8.280 nan 0.000 0.454 83 V N 3.693 123.558 119.914 -0.082 0.000 2.531 83 V HA 0.429 4.542 4.120 -0.012 0.000 0.301 83 V C -1.208 174.728 176.094 -0.264 0.000 1.034 83 V CA -1.073 61.172 62.300 -0.092 0.000 0.865 83 V CB 1.394 33.172 31.823 -0.075 0.000 0.995 83 V HN 0.523 nan 8.190 nan 0.000 0.424 84 F N 3.353 123.370 119.950 0.111 0.000 2.388 84 F HA 0.421 4.942 4.527 -0.010 0.000 0.358 84 F C 0.469 176.368 175.800 0.165 0.000 1.122 84 F CA -0.363 57.707 58.000 0.117 0.000 1.056 84 F CB 0.858 39.891 39.000 0.056 0.000 1.155 84 F HN 0.542 nan 8.300 nan 0.000 0.461 85 H N 5.859 125.064 119.070 0.226 0.000 2.724 85 H HA 0.365 4.913 4.556 -0.012 0.000 0.278 85 H C -0.102 175.331 175.328 0.175 0.000 1.159 85 H CA -0.308 55.852 56.048 0.187 0.000 1.254 85 H CB 0.625 30.515 29.762 0.212 0.000 1.412 85 H HN 0.748 nan 8.280 nan 0.000 0.488 86 L N 3.866 125.150 121.223 0.102 0.000 2.766 86 L HA 0.356 4.689 4.340 -0.012 0.000 0.242 86 L C 1.076 177.934 176.870 -0.020 0.000 1.136 86 L CA -0.211 54.619 54.840 -0.017 0.000 0.933 86 L CB 0.297 42.389 42.059 0.055 0.000 1.241 86 L HN 0.466 nan 8.230 nan 0.000 0.522 87 A N 0.307 123.160 122.820 0.054 0.000 2.407 87 A HA 0.541 4.854 4.320 -0.012 0.000 0.248 87 A C 0.180 177.802 177.584 0.063 0.000 1.082 87 A CA 0.476 52.589 52.037 0.126 0.000 0.785 87 A CB 0.811 19.951 19.000 0.234 0.000 1.020 87 A HN 0.144 nan 8.150 nan 0.000 0.489 88 T N -0.733 113.894 114.554 0.121 0.000 2.718 88 T HA 0.428 4.771 4.350 -0.012 0.000 0.306 88 T C -2.081 172.770 174.700 0.252 0.000 1.485 88 T CA -0.321 61.863 62.100 0.139 0.000 0.997 88 T CB 0.819 69.758 68.868 0.118 0.000 1.504 88 T HN 0.686 nan 8.240 nan 0.000 0.497 89 Y N 2.402 122.786 120.300 0.140 0.000 2.434 89 Y HA 0.512 5.055 4.550 -0.011 0.000 0.341 89 Y C -0.124 175.897 175.900 0.202 0.000 0.965 89 Y CA -0.678 57.512 58.100 0.151 0.000 1.205 89 Y CB 0.171 38.700 38.460 0.115 0.000 1.121 89 Y HN 0.755 nan 8.280 nan 0.000 0.507 90 H N 4.963 123.880 119.070 -0.255 0.000 2.800 90 H HA 0.520 5.070 4.556 -0.010 0.000 0.291 90 H C 0.248 175.311 175.328 -0.442 0.000 1.076 90 H CA 0.622 56.522 56.048 -0.245 0.000 1.452 90 H CB 0.410 30.065 29.762 -0.177 0.000 1.461 90 H HN 0.915 nan 8.280 nan 0.000 0.488 91 G N 3.303 111.850 108.800 -0.422 0.000 3.354 91 G HA2 -0.067 3.886 3.960 -0.012 0.000 0.174 91 G HA3 -0.067 3.886 3.960 -0.012 0.000 0.174 91 G C 0.422 175.005 174.900 -0.530 0.000 1.140 91 G CA -0.400 44.258 45.100 -0.737 0.000 0.897 91 G HN 0.544 nan 8.290 nan 0.000 0.685 92 N N 0.496 118.808 118.700 -0.647 0.000 2.018 92 N HA -0.193 4.540 4.740 -0.012 0.000 0.196 92 N C 2.635 178.074 175.510 -0.117 0.000 1.043 92 N CA 2.333 55.206 53.050 -0.295 0.000 0.856 92 N CB -0.617 37.716 38.487 -0.257 0.000 1.042 92 N HN 0.628 nan 8.380 nan 0.000 0.423 93 Q N 1.072 120.786 119.800 -0.143 0.000 2.084 93 Q HA -0.056 4.277 4.340 -0.012 0.000 0.202 93 Q C 2.352 178.326 176.000 -0.043 0.000 0.978 93 Q CA 1.908 57.666 55.803 -0.076 0.000 0.844 93 Q CB -1.055 27.618 28.738 -0.109 0.000 0.898 93 Q HN 0.435 nan 8.270 nan 0.000 0.426 94 S N 1.170 116.798 115.700 -0.119 0.000 2.368 94 S HA -0.191 4.272 4.470 -0.012 0.000 0.225 94 S C 2.482 177.220 174.600 0.230 0.000 1.030 94 S CA 1.716 59.871 58.200 -0.076 0.000 0.999 94 S CB -0.342 62.635 63.200 -0.371 0.000 0.844 94 S HN 0.963 nan 8.310 nan 0.000 0.459 95 S N 1.916 117.758 115.700 0.237 0.000 2.368 95 S HA -0.028 4.435 4.470 -0.012 0.000 0.225 95 S C 1.814 176.534 174.600 0.199 0.000 1.030 95 S CA 0.925 59.320 58.200 0.324 0.000 0.999 95 S CB -0.748 62.633 63.200 0.302 0.000 0.844 95 S HN 0.472 nan 8.310 nan 0.000 0.459 96 I N 1.478 122.136 120.570 0.147 0.000 2.226 96 I HA -0.186 3.977 4.170 -0.012 0.000 0.245 96 I C 2.788 178.986 176.117 0.135 0.000 1.100 96 I CA 1.909 63.278 61.300 0.114 0.000 1.374 96 I CB -0.568 37.486 38.000 0.090 0.000 1.057 96 I HN 0.403 nan 8.210 nan 0.000 0.413 97 H N 0.171 119.291 119.070 0.083 0.000 2.352 97 H HA -0.150 4.399 4.556 -0.011 0.000 0.299 97 H C 0.490 175.876 175.328 0.097 0.000 1.097 97 H CA 1.684 57.789 56.048 0.095 0.000 1.311 97 H CB 0.211 30.024 29.762 0.085 0.000 1.377 97 H HN 0.137 nan 8.280 nan 0.000 0.504 98 D N -1.883 118.626 120.400 0.182 0.000 2.381 98 D HA 0.147 4.780 4.640 -0.012 0.000 0.245 98 D C -2.203 174.130 176.300 0.056 0.000 1.297 98 D CA -1.910 52.144 54.000 0.090 0.000 0.931 98 D CB 1.073 41.964 40.800 0.152 0.000 1.334 98 D HN 0.077 nan 8.370 nan 0.000 0.535 99 P HA -0.029 nan 4.420 nan 0.000 0.222 99 P C 1.651 178.951 177.300 0.001 0.000 1.147 99 P CA 0.678 63.796 63.100 0.030 0.000 0.790 99 P CB 0.457 32.175 31.700 0.030 0.000 0.780 100 L N -1.356 119.852 121.223 -0.025 0.000 2.131 100 L HA -0.041 4.292 4.340 -0.012 0.000 0.206 100 L C 2.462 179.284 176.870 -0.080 0.000 1.087 100 L CA 1.262 56.086 54.840 -0.027 0.000 0.767 100 L CB -1.183 40.858 42.059 -0.031 0.000 0.917 100 L HN -0.055 nan 8.230 nan 0.000 0.441 101 A N 0.322 123.026 122.820 -0.194 0.000 1.933 101 A HA -0.292 4.021 4.320 -0.012 0.000 0.218 101 A C 1.943 179.013 177.584 -0.857 0.000 1.175 101 A CA 2.163 53.931 52.037 -0.448 0.000 0.628 101 A CB -0.645 18.093 19.000 -0.437 0.000 0.814 101 A HN 0.470 nan 8.150 nan 0.000 0.444 102 D N -1.730 118.235 120.400 -0.725 0.000 2.117 102 D HA -0.231 4.402 4.640 -0.012 0.000 0.197 102 D C 1.909 178.130 176.300 -0.131 0.000 0.987 102 D CA 1.464 55.222 54.000 -0.404 0.000 0.829 102 D CB -0.268 40.545 40.800 0.022 0.000 0.961 102 D HN 0.598 nan 8.370 nan 0.000 0.460 103 H N 0.119 119.116 119.070 -0.122 0.000 2.290 103 H HA -0.152 4.397 4.556 -0.011 0.000 0.298 103 H C 1.975 177.284 175.328 -0.031 0.000 1.087 103 H CA 1.977 58.005 56.048 -0.032 0.000 1.291 103 H CB -0.082 29.673 29.762 -0.011 0.000 1.369 103 H HN 0.185 nan 8.280 nan 0.000 0.492 104 E N 0.845 121.041 120.200 -0.007 0.000 2.097 104 E HA -0.180 4.163 4.350 -0.012 0.000 0.196 104 E C 1.219 177.775 176.600 -0.074 0.000 1.000 104 E CA 2.046 58.424 56.400 -0.036 0.000 0.804 104 E CB -0.203 29.492 29.700 -0.008 0.000 0.740 104 E HN 0.595 nan 8.360 nan 0.000 0.454 105 N N -0.850 117.809 118.700 -0.069 0.000 2.230 105 N HA 0.130 4.863 4.740 -0.012 0.000 0.202 105 N C 0.491 176.044 175.510 0.072 0.000 1.119 105 N CA 0.059 53.128 53.050 0.032 0.000 0.851 105 N CB 0.495 39.056 38.487 0.123 0.000 0.990 105 N HN 0.033 nan 8.380 nan 0.000 0.497 106 N N -1.645 117.054 118.700 -0.002 0.000 2.160 106 N HA 0.123 4.856 4.740 -0.012 0.000 0.242 106 N C 0.854 176.351 175.510 -0.022 0.000 1.204 106 N CA 0.797 53.852 53.050 0.009 0.000 0.813 106 N CB 0.498 38.992 38.487 0.010 0.000 1.384 106 N HN -0.097 nan 8.380 nan 0.000 0.476 107 T N 0.711 115.193 114.554 -0.119 0.000 3.053 107 T HA 0.135 4.478 4.350 -0.012 0.000 0.236 107 T C 1.629 176.270 174.700 -0.098 0.000 0.996 107 T CA 0.273 62.333 62.100 -0.066 0.000 1.185 107 T CB 0.126 68.918 68.868 -0.127 0.000 0.892 107 T HN 0.006 nan 8.240 nan 0.000 0.432 108 L N 2.244 123.270 121.223 -0.328 0.000 2.141 108 L HA -0.061 4.272 4.340 -0.012 0.000 0.209 108 L C 2.589 179.345 176.870 -0.190 0.000 1.094 108 L CA 1.936 56.638 54.840 -0.230 0.000 0.763 108 L CB -1.177 40.765 42.059 -0.195 0.000 0.908 108 L HN 0.451 nan 8.230 nan 0.000 0.437 109 T N -4.348 110.122 114.554 -0.141 0.000 2.635 109 T HA -0.258 4.085 4.350 -0.012 0.000 0.267 109 T C 1.788 176.296 174.700 -0.319 0.000 1.040 109 T CA 2.193 64.204 62.100 -0.147 0.000 1.156 109 T CB -1.370 67.510 68.868 0.019 0.000 0.863 109 T HN 0.375 nan 8.240 nan 0.000 0.430 110 T N 2.374 116.782 114.554 -0.243 0.000 2.708 110 T HA 0.021 4.364 4.350 -0.012 0.000 0.266 110 T C 1.872 176.085 174.700 -0.812 0.000 1.037 110 T CA 1.242 63.021 62.100 -0.535 0.000 1.146 110 T CB -0.603 68.116 68.868 -0.250 0.000 0.865 110 T HN 0.215 nan 8.240 nan 0.000 0.435 111 L N 1.274 122.106 121.223 -0.651 0.000 1.989 111 L HA -0.053 4.280 4.340 -0.012 0.000 0.211 111 L C 2.219 178.782 176.870 -0.512 0.000 1.071 111 L CA 1.847 56.216 54.840 -0.785 0.000 0.749 111 L CB -0.493 41.098 42.059 -0.779 0.000 0.890 111 L HN 0.097 nan 8.230 nan 0.000 0.431 112 K N -0.996 119.177 120.400 -0.377 0.000 2.097 112 K HA -0.159 4.154 4.320 -0.012 0.000 0.205 112 K C 2.022 178.436 176.600 -0.310 0.000 1.050 112 K CA 1.379 57.499 56.287 -0.278 0.000 0.938 112 K CB -0.449 31.933 32.500 -0.198 0.000 0.718 112 K HN 0.240 nan 8.250 nan 0.000 0.442 113 L N 0.537 121.527 121.223 -0.389 0.000 1.989 113 L HA -0.211 4.122 4.340 -0.012 0.000 0.211 113 L C 2.096 178.784 176.870 -0.304 0.000 1.071 113 L CA 1.827 56.445 54.840 -0.370 0.000 0.749 113 L CB -0.614 41.145 42.059 -0.499 0.000 0.890 113 L HN 0.131 nan 8.230 nan 0.000 0.431 114 Y N -0.025 119.914 120.300 -0.601 0.000 2.242 114 Y HA -0.179 4.364 4.550 -0.012 0.000 0.291 114 Y C 2.732 178.138 175.900 -0.823 0.000 1.137 114 Y CA 1.294 58.898 58.100 -0.826 0.000 1.181 114 Y CB -0.896 36.780 38.460 -1.307 0.000 0.989 114 Y HN 0.382 nan 8.280 nan 0.000 0.527 115 E N 0.609 120.517 120.200 -0.486 0.000 2.085 115 E HA -0.216 4.127 4.350 -0.012 0.000 0.194 115 E C 2.337 178.789 176.600 -0.246 0.000 0.994 115 E CA 1.318 57.595 56.400 -0.204 0.000 0.801 115 E CB -0.045 29.591 29.700 -0.106 0.000 0.743 115 E HN 0.069 nan 8.360 nan 0.000 0.453 116 R N 0.063 120.388 120.500 -0.292 0.000 2.073 116 R HA 0.081 4.414 4.340 -0.012 0.000 0.229 116 R C 2.178 178.105 176.300 -0.621 0.000 1.120 116 R CA 1.354 57.252 56.100 -0.337 0.000 0.967 116 R CB -0.623 29.508 30.300 -0.282 0.000 0.862 116 R HN 0.328 nan 8.270 nan 0.000 0.436 117 L N 1.602 122.442 121.223 -0.637 0.000 2.465 117 L HA -0.034 4.299 4.340 -0.012 0.000 0.224 117 L C 2.167 178.718 176.870 -0.531 0.000 1.145 117 L CA 1.107 55.454 54.840 -0.822 0.000 0.834 117 L CB -0.507 41.274 42.059 -0.463 0.000 0.944 117 L HN 0.282 nan 8.230 nan 0.000 0.451 118 K N -0.456 119.688 120.400 -0.427 0.000 2.211 118 K HA -0.199 4.115 4.320 -0.012 0.000 0.204 118 K C 1.154 177.548 176.600 -0.344 0.000 1.047 118 K CA 1.396 57.462 56.287 -0.370 0.000 0.935 118 K CB -0.205 32.005 32.500 -0.484 0.000 0.728 118 K HN 0.402 nan 8.250 nan 0.000 0.452 119 H N -0.538 118.506 119.070 -0.043 0.000 2.594 119 H HA 0.195 4.744 4.556 -0.012 0.000 0.279 119 H C -0.369 175.122 175.328 0.271 0.000 1.042 119 H CA -0.604 55.496 56.048 0.086 0.000 1.177 119 H CB -0.014 29.789 29.762 0.067 0.000 1.524 119 H HN 0.026 nan 8.280 nan 0.000 0.537 120 F N 1.630 121.620 119.950 0.067 0.000 2.484 120 F HA 0.133 4.653 4.527 -0.012 0.000 0.360 120 F C 1.529 177.348 175.800 0.032 0.000 1.101 120 F CA -0.417 57.614 58.000 0.050 0.000 1.251 120 F CB 1.101 40.128 39.000 0.046 0.000 1.132 120 F HN -0.136 nan 8.300 nan 0.000 0.570 121 K N 2.194 122.689 120.400 0.158 0.000 2.367 121 K HA 0.092 4.405 4.320 -0.012 0.000 0.195 121 K C 1.846 178.462 176.600 0.027 0.000 1.060 121 K CA 0.156 56.489 56.287 0.076 0.000 1.022 121 K CB 0.165 32.690 32.500 0.042 0.000 0.894 121 K HN 0.538 nan 8.250 nan 0.000 0.540 122 R N 0.930 121.433 120.500 0.004 0.000 2.236 122 R HA 0.125 4.458 4.340 -0.012 0.000 0.208 122 R C 0.383 176.658 176.300 -0.042 0.000 1.036 122 R CA 0.107 56.187 56.100 -0.034 0.000 1.001 122 R CB 0.027 30.285 30.300 -0.069 0.000 0.896 122 R HN 0.004 nan 8.270 nan 0.000 0.464 123 L N 2.044 123.276 121.223 0.015 0.000 2.534 123 L HA -0.031 4.302 4.340 -0.012 0.000 0.271 123 L C 0.850 177.654 176.870 -0.110 0.000 1.178 123 L CA 0.270 55.088 54.840 -0.036 0.000 0.907 123 L CB 0.837 42.921 42.059 0.042 0.000 1.164 123 L HN 0.099 nan 8.230 nan 0.000 0.482 124 K N 1.898 122.134 120.400 -0.273 0.000 2.202 124 K HA 0.117 4.430 4.320 -0.012 0.000 0.201 124 K C -0.078 176.464 176.600 -0.096 0.000 1.051 124 K CA 0.640 56.791 56.287 -0.226 0.000 0.977 124 K CB 0.286 32.564 32.500 -0.369 0.000 0.792 124 K HN 0.216 nan 8.250 nan 0.000 0.469 125 K N -0.308 120.033 120.400 -0.098 0.000 2.557 125 K HA 0.367 4.680 4.320 -0.012 0.000 0.261 125 K C -1.955 174.633 176.600 -0.019 0.000 0.932 125 K CA -0.429 55.883 56.287 0.042 0.000 0.829 125 K CB 2.324 34.941 32.500 0.194 0.000 1.358 125 K HN -0.248 nan 8.250 nan 0.000 0.430 126 V N 3.501 123.384 119.914 -0.051 0.000 2.376 126 V HA 0.476 4.589 4.120 -0.012 0.000 0.287 126 V C -0.845 175.239 176.094 -0.017 0.000 1.015 126 V CA -0.912 61.346 62.300 -0.070 0.000 0.834 126 V CB 1.640 33.408 31.823 -0.093 0.000 1.001 126 V HN 0.486 nan 8.190 nan 0.000 0.428 127 V N 5.651 125.528 119.914 -0.062 0.000 2.370 127 V HA 0.386 4.499 4.120 -0.012 0.000 0.283 127 V C -0.799 175.436 176.094 0.235 0.000 1.023 127 V CA -0.716 61.617 62.300 0.055 0.000 0.857 127 V CB 1.471 33.281 31.823 -0.022 0.000 0.985 127 V HN 0.769 nan 8.190 nan 0.000 0.443 128 Y N 4.690 125.071 120.300 0.136 0.000 2.331 128 Y HA 0.513 5.056 4.550 -0.011 0.000 0.338 128 Y C 0.659 176.576 175.900 0.028 0.000 0.992 128 Y CA -1.093 57.075 58.100 0.115 0.000 1.121 128 Y CB 1.641 40.213 38.460 0.187 0.000 1.184 128 Y HN 0.678 nan 8.280 nan 0.000 0.469 129 S N 5.383 120.762 115.700 -0.535 0.000 2.430 129 S HA 0.743 5.207 4.470 -0.012 0.000 0.282 129 S C 0.052 173.937 174.600 -1.192 0.000 1.186 129 S CA -0.455 57.357 58.200 -0.646 0.000 1.060 129 S CB 0.300 63.319 63.200 -0.302 0.000 0.966 129 S HN 0.898 nan 8.310 nan 0.000 0.501 130 A N 3.233 125.493 122.820 -0.934 0.000 2.269 130 A HA 0.896 5.209 4.320 -0.012 0.000 0.327 130 A C 0.344 177.575 177.584 -0.589 0.000 1.112 130 A CA -0.703 50.917 52.037 -0.695 0.000 0.865 130 A CB 0.575 19.408 19.000 -0.278 0.000 1.227 130 A HN 1.374 nan 8.150 nan 0.000 0.498 131 A N 0.064 122.670 122.820 -0.357 0.000 2.331 131 A HA 0.608 4.921 4.320 -0.012 0.000 0.283 131 A C 0.795 178.282 177.584 -0.161 0.000 1.142 131 A CA 0.140 52.030 52.037 -0.246 0.000 0.812 131 A CB -0.079 18.847 19.000 -0.123 0.000 1.074 131 A HN 1.648 nan 8.150 nan 0.000 0.497 148 E N 1.389 121.574 120.200 -0.025 0.000 2.966 148 E HA -0.000 4.343 4.350 -0.012 0.000 0.254 148 E C -0.386 176.181 176.600 -0.054 0.000 0.923 148 E CA 0.885 57.258 56.400 -0.045 0.000 0.960 148 E CB 0.275 29.924 29.700 -0.085 0.000 0.901 148 E HN 0.304 nan 8.360 nan 0.000 0.525 149 T N 1.469 115.996 114.554 -0.046 0.000 2.932 149 T HA 0.335 4.678 4.350 -0.012 0.000 0.289 149 T C -0.417 174.245 174.700 -0.063 0.000 1.039 149 T CA -0.942 61.129 62.100 -0.048 0.000 1.024 149 T CB 0.997 69.847 68.868 -0.031 0.000 1.090 149 T HN 0.201 nan 8.240 nan 0.000 0.496 150 D N 2.497 122.854 120.400 -0.071 0.000 2.670 150 D HA 0.324 4.957 4.640 -0.012 0.000 0.255 150 D C -0.291 175.947 176.300 -0.103 0.000 1.286 150 D CA -0.079 53.860 54.000 -0.101 0.000 0.830 150 D CB 0.078 40.812 40.800 -0.110 0.000 1.065 150 D HN 0.402 nan 8.370 nan 0.000 0.486 151 I N 1.133 121.665 120.570 -0.064 0.000 2.441 151 I HA 0.398 4.561 4.170 -0.012 0.000 0.295 151 I C 0.081 176.184 176.117 -0.023 0.000 0.994 151 I CA -0.960 60.318 61.300 -0.037 0.000 1.144 151 I CB 1.845 39.838 38.000 -0.013 0.000 1.314 151 I HN -0.277 nan 8.210 nan 0.000 0.445 152 V N 5.141 125.057 119.914 0.003 0.000 2.962 152 V HA 0.573 4.686 4.120 -0.012 0.000 0.313 152 V C -0.396 175.739 176.094 0.068 0.000 1.099 152 V CA -0.335 61.986 62.300 0.035 0.000 0.971 152 V CB 2.440 34.295 31.823 0.053 0.000 1.028 152 V HN 0.866 nan 8.190 nan 0.000 0.430 153 S N 4.230 119.971 115.700 0.068 0.000 2.578 153 S HA 0.471 4.934 4.470 -0.012 0.000 0.283 153 S C 0.885 175.513 174.600 0.046 0.000 1.195 153 S CA -0.627 57.622 58.200 0.082 0.000 1.050 153 S CB 1.220 64.489 63.200 0.116 0.000 1.012 153 S HN 0.730 nan 8.310 nan 0.000 0.511 154 L N 3.589 124.793 121.223 -0.032 0.000 2.362 154 L HA -0.020 4.313 4.340 -0.012 0.000 0.219 154 L C 1.535 178.243 176.870 -0.270 0.000 1.134 154 L CA 0.794 55.531 54.840 -0.172 0.000 0.807 154 L CB -0.437 41.447 42.059 -0.291 0.000 0.927 154 L HN 0.754 nan 8.230 nan 0.000 0.447 155 H N -1.261 117.831 119.070 0.037 0.000 2.648 155 H HA 0.139 4.688 4.556 -0.012 0.000 0.265 155 H C 1.278 176.619 175.328 0.022 0.000 0.961 155 H CA -0.182 55.882 56.048 0.027 0.000 1.185 155 H CB 0.206 29.982 29.762 0.024 0.000 1.449 155 H HN 0.361 nan 8.280 nan 0.000 0.523 156 N N 2.161 120.926 118.700 0.108 0.000 1.992 156 N HA -0.192 4.541 4.740 -0.012 0.000 0.177 156 N C 0.089 175.626 175.510 0.045 0.000 1.128 156 N CA 1.078 54.166 53.050 0.064 0.000 0.961 156 N CB -0.672 37.840 38.487 0.041 0.000 0.990 156 N HN 0.326 nan 8.380 nan 0.000 0.458 157 N N 1.245 119.957 118.700 0.020 0.000 2.671 157 N HA -0.149 4.584 4.740 -0.012 0.000 0.261 157 N C -0.434 175.085 175.510 0.014 0.000 1.053 157 N CA 0.564 53.614 53.050 0.001 0.000 0.732 157 N CB -0.847 37.630 38.487 -0.018 0.000 0.887 157 N HN 0.548 nan 8.380 nan 0.000 0.546 158 D N -0.585 119.828 120.400 0.021 0.000 2.348 158 D HA -0.077 4.556 4.640 -0.012 0.000 0.216 158 D C 0.462 176.779 176.300 0.028 0.000 0.970 158 D CA 1.276 55.291 54.000 0.025 0.000 0.889 158 D CB 0.109 40.921 40.800 0.019 0.000 0.912 158 D HN 0.510 nan 8.370 nan 0.000 0.524 159 S N -2.294 113.424 115.700 0.030 0.000 2.588 159 S HA 0.452 4.915 4.470 -0.012 0.000 0.269 159 S C -2.657 171.963 174.600 0.034 0.000 1.157 159 S CA -1.132 57.096 58.200 0.048 0.000 0.824 159 S CB 2.005 65.248 63.200 0.072 0.000 1.126 159 S HN -0.309 nan 8.310 nan 0.000 0.464 160 P HA -0.070 nan 4.420 nan 0.000 0.218 160 P C 1.167 178.468 177.300 0.002 0.000 1.148 160 P CA 0.946 64.055 63.100 0.015 0.000 0.822 160 P CB -0.206 31.530 31.700 0.061 0.000 0.784 161 Y N 0.776 121.054 120.300 -0.036 0.000 2.081 161 Y HA -0.270 4.273 4.550 -0.012 0.000 0.280 161 Y C 2.290 178.121 175.900 -0.114 0.000 1.163 161 Y CA 2.186 60.256 58.100 -0.050 0.000 1.135 161 Y CB -0.833 37.600 38.460 -0.045 0.000 0.970 161 Y HN -0.116 nan 8.280 nan 0.000 0.498 162 S N 0.452 116.193 115.700 0.069 0.000 2.382 162 S HA -0.219 4.244 4.470 -0.012 0.000 0.228 162 S C 1.965 176.422 174.600 -0.239 0.000 1.027 162 S CA 1.698 59.870 58.200 -0.046 0.000 0.991 162 S CB -0.377 62.840 63.200 0.028 0.000 0.823 162 S HN 0.504 nan 8.310 nan 0.000 0.469 163 M N 1.100 120.505 119.600 -0.325 0.000 2.086 163 M HA -0.081 4.392 4.480 -0.012 0.000 0.261 163 M C 2.395 178.042 176.300 -1.089 0.000 1.067 163 M CA 1.128 56.007 55.300 -0.701 0.000 1.116 163 M CB -0.639 31.555 32.600 -0.678 0.000 1.348 163 M HN 0.189 nan 8.290 nan 0.000 0.407 164 S N 0.310 115.602 115.700 -0.680 0.000 2.370 164 S HA -0.118 4.345 4.470 -0.012 0.000 0.226 164 S C 1.881 176.317 174.600 -0.273 0.000 1.033 164 S CA 1.109 59.057 58.200 -0.419 0.000 1.011 164 S CB -0.186 62.876 63.200 -0.230 0.000 0.852 164 S HN 0.297 nan 8.310 nan 0.000 0.457 165 K N 1.309 121.504 120.400 -0.342 0.000 2.026 165 K HA 0.053 4.366 4.320 -0.012 0.000 0.208 165 K C 1.933 178.534 176.600 0.001 0.000 1.048 165 K CA 1.079 57.255 56.287 -0.185 0.000 0.929 165 K CB -0.794 31.500 32.500 -0.344 0.000 0.713 165 K HN 0.410 nan 8.250 nan 0.000 0.439 166 I N 0.248 120.771 120.570 -0.078 0.000 2.252 166 I HA -0.237 3.926 4.170 -0.012 0.000 0.245 166 I C 1.976 178.279 176.117 0.311 0.000 1.102 166 I CA 0.853 62.204 61.300 0.085 0.000 1.385 166 I CB -0.248 37.795 38.000 0.071 0.000 1.064 166 I HN -0.061 nan 8.210 nan 0.000 0.414 167 F N 1.077 121.036 119.950 0.015 0.000 2.171 167 F HA -0.108 4.412 4.527 -0.011 0.000 0.300 167 F C 2.572 178.148 175.800 -0.374 0.000 1.090 167 F CA 1.067 58.944 58.000 -0.204 0.000 1.293 167 F CB -1.909 36.880 39.000 -0.351 0.000 1.013 167 F HN 0.054 nan 8.300 nan 0.000 0.486 168 G N -0.341 108.450 108.800 -0.015 0.000 2.442 168 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.219 168 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.219 168 G C 1.647 176.391 174.900 -0.259 0.000 1.141 168 G CA 0.677 45.613 45.100 -0.273 0.000 0.763 168 G HN 0.353 nan 8.290 nan 0.000 0.554 169 E N -0.121 120.113 120.200 0.055 0.000 2.051 169 E HA -0.092 4.251 4.350 -0.012 0.000 0.192 169 E C 2.211 178.850 176.600 0.066 0.000 0.991 169 E CA 0.631 57.087 56.400 0.094 0.000 0.799 169 E CB -0.270 29.468 29.700 0.065 0.000 0.748 169 E HN 0.492 nan 8.360 nan 0.000 0.449 170 F N 0.376 120.329 119.950 0.004 0.000 2.063 170 F HA -0.286 4.234 4.527 -0.012 0.000 0.298 170 F C 2.340 178.229 175.800 0.148 0.000 1.109 170 F CA 1.464 59.467 58.000 0.005 0.000 1.212 170 F CB -0.559 38.356 39.000 -0.141 0.000 0.973 170 F HN 0.078 nan 8.300 nan 0.000 0.480 171 Y N -0.257 120.263 120.300 0.366 0.000 2.181 171 Y HA -0.218 4.325 4.550 -0.012 0.000 0.288 171 Y C 2.705 178.940 175.900 0.558 0.000 1.146 171 Y CA 1.056 59.423 58.100 0.446 0.000 1.164 171 Y CB -1.553 37.076 38.460 0.281 0.000 0.982 171 Y HN -0.047 nan 8.280 nan 0.000 0.515 172 S N -0.496 115.531 115.700 0.544 0.000 2.368 172 S HA -0.147 4.316 4.470 -0.012 0.000 0.225 172 S C 2.315 177.061 174.600 0.245 0.000 1.030 172 S CA 1.373 59.788 58.200 0.359 0.000 0.999 172 S CB -0.667 62.675 63.200 0.237 0.000 0.844 172 S HN 0.229 nan 8.310 nan 0.000 0.459 173 V N 0.534 120.586 119.914 0.229 0.000 2.323 173 V HA -0.151 3.963 4.120 -0.012 0.000 0.244 173 V C 1.931 178.154 176.094 0.214 0.000 1.041 173 V CA 1.747 64.152 62.300 0.176 0.000 1.025 173 V CB -0.752 31.126 31.823 0.092 0.000 0.656 173 V HN 0.548 nan 8.190 nan 0.000 0.451 174 Y N 0.145 120.553 120.300 0.180 0.000 2.097 174 Y HA -0.326 4.217 4.550 -0.012 0.000 0.282 174 Y C 2.385 178.290 175.900 0.008 0.000 1.152 174 Y CA 1.964 60.118 58.100 0.090 0.000 1.136 174 Y CB -0.572 37.955 38.460 0.112 0.000 0.975 174 Y HN 0.292 nan 8.280 nan 0.000 0.498 175 Y N -0.670 119.668 120.300 0.063 0.000 2.293 175 Y HA -0.244 4.299 4.550 -0.011 0.000 0.291 175 Y C 2.939 178.758 175.900 -0.134 0.000 1.137 175 Y CA 1.889 59.956 58.100 -0.055 0.000 1.202 175 Y CB -0.698 37.759 38.460 -0.006 0.000 0.990 175 Y HN 0.385 nan 8.280 nan 0.000 0.537 176 H N 0.092 119.139 119.070 -0.037 0.000 2.293 176 H HA -0.170 4.380 4.556 -0.012 0.000 0.300 176 H C 2.141 177.388 175.328 -0.136 0.000 1.082 176 H CA 1.800 57.803 56.048 -0.073 0.000 1.308 176 H CB 0.238 29.974 29.762 -0.044 0.000 1.375 176 H HN 0.117 nan 8.280 nan 0.000 0.495 177 K N 0.651 120.850 120.400 -0.335 0.000 2.057 177 K HA -0.141 4.172 4.320 -0.012 0.000 0.206 177 K C 2.399 178.715 176.600 -0.473 0.000 1.050 177 K CA 1.686 57.737 56.287 -0.394 0.000 0.935 177 K CB -0.211 32.158 32.500 -0.218 0.000 0.715 177 K HN 0.244 nan 8.250 nan 0.000 0.439 178 Q N -0.936 118.460 119.800 -0.673 0.000 2.163 178 Q HA -0.008 4.325 4.340 -0.012 0.000 0.198 178 Q C 0.840 176.355 176.000 -0.809 0.000 0.954 178 Q CA 1.501 56.786 55.803 -0.862 0.000 0.851 178 Q CB 0.259 28.132 28.738 -1.442 0.000 0.928 178 Q HN 0.453 nan 8.270 nan 0.000 0.459 179 H N -1.051 117.816 119.070 -0.339 0.000 2.923 179 H HA 0.244 4.793 4.556 -0.012 0.000 0.268 179 H C -0.181 175.066 175.328 -0.136 0.000 1.148 179 H CA 0.370 56.306 56.048 -0.187 0.000 1.146 179 H CB 0.956 30.621 29.762 -0.161 0.000 1.607 179 H HN 0.167 nan 8.280 nan 0.000 0.566 180 Q N -0.096 119.622 119.800 -0.137 0.000 2.468 180 Q HA -0.195 4.138 4.340 -0.012 0.000 0.256 180 Q C -0.021 175.983 176.000 0.007 0.000 0.984 180 Q CA 0.190 55.918 55.803 -0.125 0.000 1.110 180 Q CB -2.190 26.505 28.738 -0.071 0.000 1.527 180 Q HN 0.301 nan 8.270 nan 0.000 0.535 181 L N 2.353 123.590 121.223 0.024 0.000 2.584 181 L HA 0.148 4.481 4.340 -0.012 0.000 0.272 181 L C -1.687 175.212 176.870 0.048 0.000 1.195 181 L CA -0.804 54.034 54.840 -0.002 0.000 0.920 181 L CB 0.511 42.520 42.059 -0.084 0.000 1.173 181 L HN -0.027 nan 8.230 nan 0.000 0.489 182 P HA 0.088 nan 4.420 nan 0.000 0.225 182 P C -0.604 176.688 177.300 -0.013 0.000 1.813 182 P CA -0.424 62.706 63.100 0.052 0.000 1.013 182 P CB -0.667 31.052 31.700 0.031 0.000 1.961 183 T N -1.314 113.216 114.554 -0.040 0.000 2.907 183 T HA 0.404 4.747 4.350 -0.012 0.000 0.298 183 T C 0.064 174.755 174.700 -0.014 0.000 1.017 183 T CA -0.490 61.579 62.100 -0.051 0.000 1.118 183 T CB 0.974 69.796 68.868 -0.077 0.000 0.948 183 T HN -0.026 nan 8.240 nan 0.000 0.531 184 V N 3.594 123.544 119.914 0.059 0.000 2.577 184 V HA 0.464 4.577 4.120 -0.012 0.000 0.303 184 V C 0.026 176.226 176.094 0.178 0.000 1.042 184 V CA -1.081 61.289 62.300 0.117 0.000 0.872 184 V CB 1.751 33.662 31.823 0.145 0.000 0.998 184 V HN 0.884 nan 8.190 nan 0.000 0.423 185 R N 3.005 123.610 120.500 0.176 0.000 2.229 185 R HA 0.742 5.075 4.340 -0.012 0.000 0.328 185 R C -0.103 176.285 176.300 0.147 0.000 1.009 185 R CA -0.216 55.999 56.100 0.193 0.000 0.864 185 R CB 1.543 31.948 30.300 0.175 0.000 1.085 185 R HN 0.826 nan 8.270 nan 0.000 0.453 186 A N 4.336 127.213 122.820 0.095 0.000 2.277 186 A HA 0.360 4.673 4.320 -0.012 0.000 0.318 186 A C -0.284 177.292 177.584 -0.015 0.000 1.339 186 A CA -0.778 51.333 52.037 0.124 0.000 0.875 186 A CB 0.457 19.574 19.000 0.194 0.000 1.158 186 A HN 0.702 nan 8.150 nan 0.000 0.514 187 R N 1.974 122.483 120.500 0.015 0.000 2.221 187 R HA 0.573 4.906 4.340 -0.012 0.000 0.327 187 R C -0.966 175.364 176.300 0.051 0.000 1.033 187 R CA 0.059 56.099 56.100 -0.099 0.000 0.887 187 R CB 0.614 30.890 30.300 -0.041 0.000 1.057 187 R HN 0.736 nan 8.270 nan 0.000 0.455 188 F N -1.117 118.810 119.950 -0.038 0.000 2.691 188 F HA 0.710 5.230 4.527 -0.011 0.000 0.334 188 F C -0.462 175.332 175.800 -0.009 0.000 1.107 188 F CA -1.047 56.944 58.000 -0.016 0.000 0.991 188 F CB 1.310 40.293 39.000 -0.027 0.000 1.400 188 F HN 0.317 nan 8.300 nan 0.000 0.503 189 Q N -1.380 118.589 119.800 0.281 0.000 2.575 189 Q HA 0.402 4.735 4.340 -0.012 0.000 0.290 189 Q C -1.192 174.913 176.000 0.175 0.000 0.963 189 Q CA -1.054 54.852 55.803 0.172 0.000 0.783 189 Q CB 0.736 29.502 28.738 0.047 0.000 1.467 189 Q HN 1.025 nan 8.270 nan 0.000 0.402 190 N N -1.238 117.549 118.700 0.145 0.000 2.714 190 N HA -0.151 4.582 4.740 -0.012 0.000 0.253 190 N C -0.288 175.465 175.510 0.405 0.000 1.024 190 N CA 0.750 53.912 53.050 0.186 0.000 0.726 190 N CB -1.418 36.986 38.487 -0.137 0.000 0.908 190 N HN 0.737 nan 8.380 nan 0.000 0.542 191 V N 0.788 120.927 119.914 0.374 0.000 2.715 191 V HA 0.372 4.485 4.120 -0.012 0.000 0.299 191 V C 0.311 176.749 176.094 0.574 0.000 1.054 191 V CA 0.145 62.655 62.300 0.349 0.000 1.077 191 V CB 0.033 31.924 31.823 0.113 0.000 0.972 191 V HN 0.368 nan 8.190 nan 0.000 0.484 192 Y N 1.166 121.694 120.300 0.380 0.000 2.597 192 Y HA 0.951 5.494 4.550 -0.012 0.000 0.340 192 Y C -0.128 175.955 175.900 0.306 0.000 1.097 192 Y CA -0.265 58.023 58.100 0.315 0.000 1.037 192 Y CB 1.872 40.433 38.460 0.168 0.000 1.305 192 Y HN 1.076 nan 8.280 nan 0.000 0.463 193 G N 0.656 109.500 108.800 0.073 0.000 2.356 193 G HA2 0.333 4.286 3.960 -0.012 0.000 0.288 193 G HA3 0.333 4.286 3.960 -0.012 0.000 0.288 193 G C -3.509 171.264 174.900 -0.211 0.000 1.302 193 G CA -1.242 43.794 45.100 -0.106 0.000 0.887 193 G HN 0.519 nan 8.290 nan 0.000 0.521 194 P HA 0.358 nan 4.420 nan 0.000 0.265 194 P C 1.041 177.677 177.300 -1.107 0.000 1.187 194 P CA 2.225 64.669 63.100 -1.093 0.000 0.766 194 P CB 0.834 32.059 31.700 -0.792 0.000 0.820 195 G N 1.325 108.982 108.800 -1.904 0.000 2.194 195 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.236 195 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.236 195 G C 0.108 174.824 174.900 -0.306 0.000 0.987 195 G CA -0.098 44.581 45.100 -0.703 0.000 0.635 195 G HN 0.635 nan 8.290 nan 0.000 0.520 196 E N 0.749 120.590 120.200 -0.600 0.000 2.089 196 E HA 0.554 4.897 4.350 -0.012 0.000 0.284 196 E C 0.098 176.617 176.600 -0.136 0.000 1.023 196 E CA -0.701 55.337 56.400 -0.604 0.000 0.819 196 E CB 0.163 29.074 29.700 -1.315 0.000 1.076 196 E HN 0.375 nan 8.360 nan 0.000 0.396 197 I N 5.989 126.543 120.570 -0.026 0.000 2.339 197 I HA 0.187 4.350 4.170 -0.012 0.000 0.290 197 I C 0.038 176.108 176.117 -0.078 0.000 0.994 197 I CA -0.802 60.538 61.300 0.067 0.000 1.191 197 I CB 1.130 39.190 38.000 0.100 0.000 1.343 197 I HN 0.450 nan 8.210 nan 0.000 0.458 198 L N 6.368 127.528 121.223 -0.105 0.000 2.540 198 L HA 0.125 4.459 4.340 -0.012 0.000 0.276 198 L C 1.444 178.177 176.870 -0.229 0.000 1.212 198 L CA 0.556 55.259 54.840 -0.228 0.000 0.893 198 L CB -0.012 41.846 42.059 -0.335 0.000 1.138 198 L HN 1.035 nan 8.230 nan 0.000 0.491 199 G N 2.197 110.846 108.800 -0.250 0.000 2.162 199 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.260 199 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.260 199 G C 0.496 175.423 174.900 0.044 0.000 0.976 199 G CA 0.042 45.086 45.100 -0.093 0.000 0.655 199 G HN 1.035 nan 8.290 nan 0.000 0.533 200 A N -0.042 122.739 122.820 -0.064 0.000 2.567 200 A HA 0.644 4.957 4.320 -0.012 0.000 0.240 200 A C 1.884 179.470 177.584 0.003 0.000 1.053 200 A CA 2.093 54.114 52.037 -0.027 0.000 0.755 200 A CB -0.131 18.830 19.000 -0.064 0.000 0.978 200 A HN 2.599 nan 8.150 nan 0.000 0.507 201 G N 2.626 111.464 108.800 0.063 0.000 2.527 201 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.227 201 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.227 201 G C -0.058 174.947 174.900 0.175 0.000 1.291 201 G CA 0.026 45.175 45.100 0.083 0.000 0.904 201 G HN 1.056 nan 8.290 nan 0.000 0.577 202 R N -0.757 119.837 120.500 0.156 0.000 2.543 202 R HA 0.335 4.668 4.340 -0.012 0.000 0.268 202 R C 0.366 176.815 176.300 0.250 0.000 1.067 202 R CA -0.436 55.809 56.100 0.240 0.000 1.142 202 R CB 0.911 31.318 30.300 0.179 0.000 1.110 202 R HN 0.620 nan 8.270 nan 0.000 0.549 203 W N 2.782 124.159 121.300 0.129 0.000 2.381 203 W HA 0.015 4.667 4.660 -0.014 0.000 0.321 203 W C -0.353 176.140 176.519 -0.043 0.000 1.407 203 W CA 0.131 57.450 57.345 -0.043 0.000 1.274 203 W CB 0.482 29.977 29.460 0.058 0.000 1.310 203 W HN 0.547 nan 8.180 nan 0.000 0.551 204 R N 3.720 123.827 120.500 -0.654 0.000 2.586 204 R HA 0.198 4.531 4.340 -0.012 0.000 0.336 204 R C 1.230 177.111 176.300 -0.700 0.000 1.060 204 R CA 0.492 56.308 56.100 -0.473 0.000 1.079 204 R CB 0.304 30.319 30.300 -0.476 0.000 1.317 204 R HN 0.867 nan 8.270 nan 0.000 0.568 205 G N 0.670 108.641 108.800 -1.382 0.000 2.259 205 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.217 205 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.217 205 G C 0.332 174.523 174.900 -1.181 0.000 1.001 205 G CA 0.205 44.598 45.100 -1.178 0.000 0.627 205 G HN 0.443 nan 8.290 nan 0.000 0.501 206 T N -2.564 111.133 114.554 -1.428 0.000 2.865 206 T HA 0.711 5.054 4.350 -0.012 0.000 0.294 206 T C -2.171 171.874 174.700 -1.091 0.000 1.119 206 T CA -0.741 60.665 62.100 -1.157 0.000 1.007 206 T CB 2.650 71.117 68.868 -0.670 0.000 1.225 206 T HN -0.116 nan 8.240 nan 0.000 0.515 207 P HA 0.062 nan 4.420 nan 0.000 0.223 207 P C 1.414 178.611 177.300 -0.172 0.000 1.144 207 P CA 1.066 64.041 63.100 -0.208 0.000 0.783 207 P CB -0.258 31.448 31.700 0.009 0.000 0.771 208 A N -1.034 121.632 122.820 -0.258 0.000 2.125 208 A HA -0.158 4.155 4.320 -0.012 0.000 0.219 208 A C 2.124 179.537 177.584 -0.284 0.000 1.156 208 A CA 1.857 53.787 52.037 -0.179 0.000 0.671 208 A CB -1.721 17.175 19.000 -0.174 0.000 0.794 208 A HN 0.147 nan 8.150 nan 0.000 0.459 209 T N -0.458 113.799 114.554 -0.496 0.000 2.720 209 T HA -0.134 4.209 4.350 -0.012 0.000 0.268 209 T C 1.855 176.258 174.700 -0.494 0.000 1.037 209 T CA 1.814 63.577 62.100 -0.562 0.000 1.144 209 T CB -0.292 68.080 68.868 -0.826 0.000 0.864 209 T HN 0.229 nan 8.240 nan 0.000 0.444 210 V N -0.812 118.800 119.914 -0.503 0.000 2.300 210 V HA 0.001 4.114 4.120 -0.012 0.000 0.241 210 V C 0.781 176.494 176.094 -0.634 0.000 1.034 210 V CA 0.730 62.638 62.300 -0.654 0.000 1.021 210 V CB -0.478 30.791 31.823 -0.925 0.000 0.662 210 V HN 0.565 nan 8.190 nan 0.000 0.458 211 W N 1.039 122.265 121.300 -0.123 0.000 1.864 211 W HA 0.425 5.079 4.660 -0.010 0.000 0.425 211 W C 1.528 177.988 176.519 -0.098 0.000 0.791 211 W CA -0.608 56.682 57.345 -0.091 0.000 1.650 211 W CB -0.211 29.216 29.460 -0.054 0.000 1.791 211 W HN 0.029 nan 8.180 nan 0.000 0.266 212 R N 1.218 121.740 120.500 0.036 0.000 2.073 212 R HA -0.017 4.316 4.340 -0.012 0.000 0.229 212 R C 0.069 176.419 176.300 0.084 0.000 1.120 212 R CA 1.019 57.132 56.100 0.022 0.000 0.967 212 R CB -0.028 30.216 30.300 -0.093 0.000 0.862 212 R HN 0.382 nan 8.270 nan 0.000 0.436 213 N N -2.462 116.273 118.700 0.058 0.000 2.710 213 N HA 0.035 4.768 4.740 -0.012 0.000 0.257 213 N C -0.168 175.328 175.510 -0.023 0.000 1.327 213 N CA -0.353 52.715 53.050 0.030 0.000 0.861 213 N CB 2.529 41.048 38.487 0.054 0.000 1.532 213 N HN -0.224 nan 8.380 nan 0.000 0.499 214 V N 1.035 120.886 119.914 -0.104 0.000 2.332 214 V HA -0.227 3.886 4.120 -0.012 0.000 0.248 214 V C 1.475 177.317 176.094 -0.420 0.000 1.055 214 V CA 2.480 64.555 62.300 -0.376 0.000 1.038 214 V CB -0.464 31.075 31.823 -0.474 0.000 0.651 214 V HN 0.884 nan 8.190 nan 0.000 0.450 215 T N 1.454 115.889 114.554 -0.197 0.000 2.701 215 T HA -0.040 4.303 4.350 -0.012 0.000 0.263 215 T C -0.157 174.561 174.700 0.029 0.000 1.040 215 T CA 1.812 63.825 62.100 -0.144 0.000 1.147 215 T CB -1.328 67.445 68.868 -0.158 0.000 0.865 215 T HN 0.579 nan 8.240 nan 0.000 0.426 216 P HA -0.023 nan 4.420 nan 0.000 0.219 216 P C 1.403 178.850 177.300 0.244 0.000 1.150 216 P CA 1.181 64.362 63.100 0.136 0.000 0.814 216 P CB -0.342 31.391 31.700 0.055 0.000 0.787 217 T N -0.171 114.527 114.554 0.240 0.000 2.708 217 T HA -0.114 4.229 4.350 -0.012 0.000 0.266 217 T C 1.534 176.504 174.700 0.451 0.000 1.037 217 T CA 1.207 63.544 62.100 0.396 0.000 1.146 217 T CB -0.760 68.277 68.868 0.283 0.000 0.865 217 T HN -0.081 nan 8.240 nan 0.000 0.435 218 F N 1.037 121.049 119.950 0.102 0.000 2.134 218 F HA 0.088 4.608 4.527 -0.013 0.000 0.299 218 F C 2.225 178.063 175.800 0.064 0.000 1.097 218 F CA -0.143 57.885 58.000 0.045 0.000 1.264 218 F CB -1.081 37.913 39.000 -0.010 0.000 1.001 218 F HN 0.165 nan 8.300 nan 0.000 0.479 219 I N -1.522 119.223 120.570 0.291 0.000 2.202 219 I HA -0.356 3.807 4.170 -0.012 0.000 0.242 219 I C 2.451 178.683 176.117 0.191 0.000 1.091 219 I CA 1.407 62.826 61.300 0.199 0.000 1.368 219 I CB -0.657 37.462 38.000 0.198 0.000 1.058 219 I HN 0.069 nan 8.210 nan 0.000 0.410 220 Y N 2.139 122.540 120.300 0.167 0.000 2.097 220 Y HA -0.318 4.222 4.550 -0.016 0.000 0.282 220 Y C 2.560 178.540 175.900 0.134 0.000 1.152 220 Y CA 1.825 60.021 58.100 0.160 0.000 1.136 220 Y CB -0.152 38.449 38.460 0.236 0.000 0.975 220 Y HN -0.049 nan 8.280 nan 0.000 0.498 221 K N 0.045 120.535 120.400 0.149 0.000 2.063 221 K HA -0.197 4.116 4.320 -0.012 0.000 0.208 221 K C 2.359 178.898 176.600 -0.102 0.000 1.048 221 K CA 1.156 57.438 56.287 -0.009 0.000 0.928 221 K CB -0.465 32.071 32.500 0.059 0.000 0.713 221 K HN 0.456 nan 8.250 nan 0.000 0.442 222 A N 1.655 124.437 122.820 -0.062 0.000 1.883 222 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 222 A C 2.139 179.667 177.584 -0.094 0.000 1.186 222 A CA 1.358 53.348 52.037 -0.079 0.000 0.624 222 A CB -0.761 18.211 19.000 -0.048 0.000 0.822 222 A HN 0.182 nan 8.150 nan 0.000 0.444 223 L N -0.890 120.272 121.223 -0.103 0.000 2.127 223 L HA -0.161 4.172 4.340 -0.012 0.000 0.211 223 L C 1.924 178.690 176.870 -0.174 0.000 1.089 223 L CA 1.132 55.898 54.840 -0.122 0.000 0.757 223 L CB -0.340 41.652 42.059 -0.111 0.000 0.899 223 L HN 0.229 nan 8.230 nan 0.000 0.434 224 K N 0.173 120.416 120.400 -0.262 0.000 2.487 224 K HA 0.117 4.430 4.320 -0.012 0.000 0.192 224 K C 1.220 177.740 176.600 -0.132 0.000 1.027 224 K CA 0.763 56.911 56.287 -0.230 0.000 1.054 224 K CB -0.006 32.292 32.500 -0.336 0.000 0.824 224 K HN 0.357 nan 8.250 nan 0.000 0.510 225 G N 2.525 111.257 108.800 -0.114 0.000 2.176 225 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.252 225 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.252 225 G C 0.160 175.013 174.900 -0.078 0.000 1.024 225 G CA 0.779 45.829 45.100 -0.084 0.000 0.755 225 G HN 0.362 nan 8.290 nan 0.000 0.507 226 M N -1.500 118.048 119.600 -0.088 0.000 2.598 226 M HA 0.691 5.164 4.480 -0.012 0.000 0.317 226 M C -2.808 173.433 176.300 -0.098 0.000 1.201 226 M CA -2.621 52.633 55.300 -0.077 0.000 0.971 226 M CB 1.200 33.766 32.600 -0.056 0.000 1.657 226 M HN -0.128 nan 8.290 nan 0.000 0.470 227 P HA 0.181 nan 4.420 nan 0.000 0.267 227 P C -0.866 176.331 177.300 -0.172 0.000 1.205 227 P CA 0.047 63.074 63.100 -0.123 0.000 0.765 227 P CB 0.283 31.927 31.700 -0.093 0.000 0.828 228 L N 6.213 127.274 121.223 -0.270 0.000 2.418 228 L HA 0.201 4.534 4.340 -0.012 0.000 0.274 228 L C -1.624 175.047 176.870 -0.332 0.000 1.135 228 L CA -1.701 52.859 54.840 -0.466 0.000 0.870 228 L CB 0.129 41.649 42.059 -0.898 0.000 1.154 228 L HN 0.212 nan 8.230 nan 0.000 0.462 229 P HA 0.201 nan 4.420 nan 0.000 0.280 229 P C -0.690 176.655 177.300 0.075 0.000 1.300 229 P CA -0.147 62.930 63.100 -0.039 0.000 0.785 229 P CB 0.681 32.375 31.700 -0.010 0.000 0.874 230 L N 2.231 123.474 121.223 0.035 0.000 2.292 230 L HA 0.410 4.743 4.340 -0.012 0.000 0.284 230 L C 1.202 178.120 176.870 0.081 0.000 1.065 230 L CA -0.507 54.398 54.840 0.108 0.000 0.806 230 L CB 0.921 43.011 42.059 0.051 0.000 1.175 230 L HN 0.347 nan 8.230 nan 0.000 0.431 231 E N 3.294 123.551 120.200 0.096 0.000 2.167 231 E HA 0.188 4.531 4.350 -0.012 0.000 0.284 231 E C 0.270 176.902 176.600 0.052 0.000 1.016 231 E CA -0.639 55.797 56.400 0.061 0.000 0.817 231 E CB 0.314 30.046 29.700 0.053 0.000 1.080 231 E HN 0.747 nan 8.360 nan 0.000 0.397 232 N N 1.652 120.377 118.700 0.042 0.000 2.740 232 N HA -0.222 4.511 4.740 -0.012 0.000 0.248 232 N C 1.136 176.667 175.510 0.035 0.000 1.062 232 N CA 1.703 54.778 53.050 0.040 0.000 0.704 232 N CB -1.426 37.088 38.487 0.045 0.000 0.968 232 N HN 1.846 nan 8.380 nan 0.000 0.547 233 G N -1.290 107.529 108.800 0.031 0.000 2.168 233 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.263 233 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.263 233 G C 0.900 175.817 174.900 0.029 0.000 0.977 233 G CA 0.999 46.113 45.100 0.022 0.000 0.659 233 G HN 1.671 nan 8.290 nan 0.000 0.533 234 G N -1.772 107.058 108.800 0.050 0.000 2.246 234 G HA2 -0.016 3.937 3.960 -0.012 0.000 0.273 234 G HA3 -0.016 3.937 3.960 -0.012 0.000 0.273 234 G C 1.510 176.436 174.900 0.044 0.000 1.055 234 G CA 1.589 46.731 45.100 0.071 0.000 0.851 234 G HN 2.194 nan 8.290 nan 0.000 0.500 235 V N -3.138 116.789 119.914 0.020 0.000 2.871 235 V HA 0.573 4.686 4.120 -0.012 0.000 0.256 235 V C 1.786 177.874 176.094 -0.010 0.000 1.082 235 V CA 1.278 63.572 62.300 -0.011 0.000 1.105 235 V CB -0.505 31.294 31.823 -0.040 0.000 0.713 235 V HN 1.815 nan 8.190 nan 0.000 0.473 236 A N 2.129 124.954 122.820 0.009 0.000 2.511 236 A HA 0.504 4.817 4.320 -0.012 0.000 0.242 236 A C 0.709 178.296 177.584 0.004 0.000 1.069 236 A CA 0.690 52.727 52.037 0.001 0.000 0.763 236 A CB -0.348 18.655 19.000 0.005 0.000 1.001 236 A HN 0.847 nan 8.150 nan 0.000 0.498 237 T N 0.920 115.461 114.554 -0.022 0.000 2.918 237 T HA 0.811 5.154 4.350 -0.012 0.000 0.286 237 T C -0.261 174.374 174.700 -0.108 0.000 1.026 237 T CA -0.895 61.186 62.100 -0.031 0.000 1.031 237 T CB 1.361 70.213 68.868 -0.027 0.000 1.046 237 T HN 0.754 nan 8.240 nan 0.000 0.479 238 R N 0.551 120.929 120.500 -0.202 0.000 2.740 238 R HA 0.399 4.732 4.340 -0.012 0.000 0.273 238 R C -1.578 174.477 176.300 -0.408 0.000 0.998 238 R CA -0.939 54.907 56.100 -0.425 0.000 0.900 238 R CB 1.714 31.496 30.300 -0.864 0.000 1.223 238 R HN 0.695 nan 8.270 nan 0.000 0.466 239 D N 2.400 122.617 120.400 -0.304 0.000 2.494 239 D HA 0.146 4.779 4.640 -0.012 0.000 0.217 239 D C -0.731 175.497 176.300 -0.121 0.000 1.153 239 D CA -0.296 53.628 54.000 -0.125 0.000 0.954 239 D CB -0.045 40.737 40.800 -0.030 0.000 1.034 239 D HN 0.174 nan 8.370 nan 0.000 0.518 240 F N 2.732 122.747 119.950 0.108 0.000 2.471 240 F HA 0.302 4.822 4.527 -0.011 0.000 0.353 240 F C 0.899 176.886 175.800 0.312 0.000 1.113 240 F CA -0.385 57.736 58.000 0.203 0.000 1.262 240 F CB 0.750 39.789 39.000 0.066 0.000 1.146 240 F HN 0.217 nan 8.300 nan 0.000 0.578 241 I N 3.651 124.565 120.570 0.574 0.000 2.533 241 I HA 0.331 4.494 4.170 -0.012 0.000 0.290 241 I C -1.191 175.042 176.117 0.193 0.000 1.056 241 I CA -0.943 60.576 61.300 0.364 0.000 1.057 241 I CB 1.003 39.118 38.000 0.193 0.000 1.240 241 I HN 0.394 nan 8.210 nan 0.000 0.423 242 F N 6.770 126.631 119.950 -0.149 0.000 2.529 242 F HA 0.134 4.653 4.527 -0.014 0.000 0.365 242 F C 0.902 176.481 175.800 -0.369 0.000 1.102 242 F CA 0.368 58.039 58.000 -0.547 0.000 1.271 242 F CB 1.487 40.289 39.000 -0.329 0.000 1.120 242 F HN 0.351 nan 8.300 nan 0.000 0.579 243 V N 5.433 124.729 119.914 -1.030 0.000 2.392 243 V HA -0.251 3.862 4.120 -0.012 0.000 0.249 243 V C 1.866 177.522 176.094 -0.730 0.000 1.059 243 V CA 2.581 64.358 62.300 -0.873 0.000 1.051 243 V CB -0.422 30.838 31.823 -0.938 0.000 0.658 243 V HN 0.903 nan 8.190 nan 0.000 0.455 244 E N -0.660 119.064 120.200 -0.793 0.000 2.150 244 E HA -0.209 4.134 4.350 -0.012 0.000 0.193 244 E C 1.866 178.385 176.600 -0.135 0.000 0.985 244 E CA 1.346 57.539 56.400 -0.345 0.000 0.814 244 E CB -0.139 29.483 29.700 -0.130 0.000 0.752 244 E HN 0.632 nan 8.360 nan 0.000 0.466 245 D N 0.148 120.529 120.400 -0.032 0.000 2.144 245 D HA -0.103 4.530 4.640 -0.012 0.000 0.200 245 D C 2.052 178.368 176.300 0.027 0.000 0.978 245 D CA 0.675 54.745 54.000 0.116 0.000 0.833 245 D CB -0.045 40.861 40.800 0.178 0.000 0.961 245 D HN 0.016 nan 8.370 nan 0.000 0.470 246 V N 1.540 121.318 119.914 -0.228 0.000 2.295 246 V HA -0.233 3.880 4.120 -0.012 0.000 0.246 246 V C 2.573 178.379 176.094 -0.480 0.000 1.049 246 V CA 1.774 63.791 62.300 -0.472 0.000 1.024 246 V CB -0.844 30.515 31.823 -0.772 0.000 0.648 246 V HN 0.163 nan 8.190 nan 0.000 0.447 247 A N 0.465 123.029 122.820 -0.427 0.000 1.883 247 A HA -0.319 3.994 4.320 -0.012 0.000 0.217 247 A C 2.045 179.441 177.584 -0.314 0.000 1.186 247 A CA 2.548 54.352 52.037 -0.387 0.000 0.624 247 A CB -0.973 17.811 19.000 -0.359 0.000 0.822 247 A HN 0.698 nan 8.150 nan 0.000 0.444 248 N N -0.609 117.967 118.700 -0.207 0.000 2.166 248 N HA -0.076 4.657 4.740 -0.012 0.000 0.186 248 N C 1.816 177.127 175.510 -0.332 0.000 1.019 248 N CA 0.857 53.833 53.050 -0.124 0.000 0.856 248 N CB -0.285 38.261 38.487 0.099 0.000 0.993 248 N HN 0.510 nan 8.380 nan 0.000 0.426 249 G N 1.120 109.492 108.800 -0.714 0.000 2.418 249 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.217 249 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.217 249 G C 1.466 176.000 174.900 -0.610 0.000 1.158 249 G CA 0.405 44.700 45.100 -1.341 0.000 0.771 249 G HN 0.133 nan 8.290 nan 0.000 0.545 250 L N 0.063 121.060 121.223 -0.376 0.000 2.046 250 L HA -0.024 4.309 4.340 -0.012 0.000 0.208 250 L C 2.835 179.719 176.870 0.023 0.000 1.077 250 L CA 0.732 55.504 54.840 -0.113 0.000 0.747 250 L CB -0.332 41.660 42.059 -0.112 0.000 0.896 250 L HN 0.190 nan 8.230 nan 0.000 0.432 251 I N -0.253 120.242 120.570 -0.125 0.000 2.226 251 I HA -0.292 3.871 4.170 -0.012 0.000 0.245 251 I C 2.789 178.843 176.117 -0.106 0.000 1.100 251 I CA 1.152 62.408 61.300 -0.073 0.000 1.374 251 I CB -0.479 37.430 38.000 -0.151 0.000 1.057 251 I HN 0.206 nan 8.210 nan 0.000 0.413 252 A N -0.021 122.692 122.820 -0.178 0.000 1.902 252 A HA -0.247 4.066 4.320 -0.012 0.000 0.217 252 A C 2.465 179.923 177.584 -0.210 0.000 1.181 252 A CA 1.930 53.860 52.037 -0.180 0.000 0.623 252 A CB -1.283 17.591 19.000 -0.210 0.000 0.818 252 A HN 0.545 nan 8.150 nan 0.000 0.443 253 C N -1.062 118.096 119.300 -0.236 0.000 2.413 253 C HA 0.002 4.455 4.460 -0.012 0.000 0.276 253 C C 3.325 178.262 174.990 -0.089 0.000 1.248 253 C CA 0.861 59.758 59.018 -0.202 0.000 1.742 253 C CB -1.426 26.256 27.740 -0.096 0.000 2.017 253 C HN 0.708 nan 8.230 nan 0.000 0.481 254 A N 0.565 123.348 122.820 -0.062 0.000 1.858 254 A HA 0.029 4.342 4.320 -0.012 0.000 0.216 254 A C 2.386 179.924 177.584 -0.075 0.000 1.190 254 A CA 2.330 54.297 52.037 -0.116 0.000 0.617 254 A CB -1.110 17.724 19.000 -0.277 0.000 0.827 254 A HN 0.581 nan 8.150 nan 0.000 0.443 255 A N -1.088 121.649 122.820 -0.139 0.000 1.858 255 A HA -0.136 4.178 4.320 -0.012 0.000 0.216 255 A C 1.644 179.237 177.584 0.015 0.000 1.190 255 A CA 1.943 53.945 52.037 -0.059 0.000 0.617 255 A CB -0.270 18.685 19.000 -0.076 0.000 0.827 255 A HN 0.470 nan 8.150 nan 0.000 0.443 256 D N -1.792 118.589 120.400 -0.032 0.000 2.520 256 D HA 0.173 4.806 4.640 -0.012 0.000 0.223 256 D C 0.778 177.058 176.300 -0.034 0.000 1.186 256 D CA 0.474 54.461 54.000 -0.022 0.000 0.821 256 D CB 0.179 40.956 40.800 -0.038 0.000 1.072 256 D HN 0.351 nan 8.370 nan 0.000 0.518 257 G N 0.888 109.646 108.800 -0.070 0.000 2.441 257 G HA2 0.220 4.173 3.960 -0.012 0.000 0.243 257 G HA3 0.220 4.173 3.960 -0.012 0.000 0.243 257 G C 0.294 175.280 174.900 0.142 0.000 1.281 257 G CA 0.098 45.197 45.100 -0.001 0.000 0.854 257 G HN -0.143 nan 8.290 nan 0.000 0.560 258 T N 4.772 119.474 114.554 0.246 0.000 2.817 258 T HA 0.234 4.577 4.350 -0.012 0.000 0.295 258 T C -2.028 172.682 174.700 0.016 0.000 0.958 258 T CA -0.321 61.847 62.100 0.113 0.000 1.157 258 T CB 0.959 69.880 68.868 0.089 0.000 0.898 258 T HN 0.272 nan 8.240 nan 0.000 0.536 259 P HA 0.192 nan 4.420 nan 0.000 0.264 259 P C 1.081 178.006 177.300 -0.626 0.000 1.183 259 P CA 0.782 63.765 63.100 -0.195 0.000 0.763 259 P CB 0.298 31.979 31.700 -0.032 0.000 0.807 260 G N 1.658 109.999 108.800 -0.764 0.000 2.176 260 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.253 260 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.253 260 G C 0.577 175.314 174.900 -0.271 0.000 0.979 260 G CA -0.152 44.513 45.100 -0.725 0.000 0.641 260 G HN 0.893 nan 8.290 nan 0.000 0.530 261 G N -1.407 107.278 108.800 -0.192 0.000 2.511 261 G HA2 0.730 4.683 3.960 -0.012 0.000 0.316 261 G HA3 0.730 4.683 3.960 -0.012 0.000 0.316 261 G C -0.643 174.162 174.900 -0.158 0.000 1.210 261 G CA 0.066 45.058 45.100 -0.181 0.000 0.969 261 G HN 1.307 nan 8.290 nan 0.000 0.492 262 V N -0.410 119.302 119.914 -0.337 0.000 2.841 262 V HA 0.774 4.887 4.120 -0.012 0.000 0.310 262 V C -1.875 173.912 176.094 -0.512 0.000 1.090 262 V CA -0.894 61.262 62.300 -0.239 0.000 0.930 262 V CB 1.684 33.434 31.823 -0.122 0.000 1.014 262 V HN 0.674 nan 8.190 nan 0.000 0.425 263 Y N 4.139 124.448 120.300 0.015 0.000 2.421 263 Y HA 0.533 5.076 4.550 -0.011 0.000 0.339 263 Y C 0.265 176.190 175.900 0.042 0.000 0.996 263 Y CA -0.987 57.130 58.100 0.029 0.000 1.046 263 Y CB 1.837 40.313 38.460 0.026 0.000 1.226 263 Y HN 0.588 nan 8.280 nan 0.000 0.445 264 N N 3.439 122.253 118.700 0.189 0.000 2.497 264 N HA 0.201 4.934 4.740 -0.012 0.000 0.268 264 N C -0.881 174.759 175.510 0.216 0.000 1.171 264 N CA 0.063 53.213 53.050 0.167 0.000 0.948 264 N CB 0.911 39.473 38.487 0.125 0.000 1.069 264 N HN 0.447 nan 8.380 nan 0.000 0.460 265 I N 1.905 122.606 120.570 0.219 0.000 2.388 265 I HA 0.445 4.608 4.170 -0.012 0.000 0.281 265 I C 0.066 176.325 176.117 0.236 0.000 1.046 265 I CA -0.758 60.670 61.300 0.214 0.000 1.187 265 I CB -0.177 37.868 38.000 0.075 0.000 1.351 265 I HN 0.388 nan 8.210 nan 0.000 0.472 266 A N 4.023 126.994 122.820 0.252 0.000 2.572 266 A HA 0.590 4.903 4.320 -0.012 0.000 0.295 266 A C 0.544 178.219 177.584 0.152 0.000 1.072 266 A CA -0.157 51.988 52.037 0.180 0.000 0.691 266 A CB 1.476 20.559 19.000 0.138 0.000 1.291 266 A HN 0.580 nan 8.150 nan 0.000 0.404 267 S N 0.318 116.094 115.700 0.127 0.000 2.496 267 S HA 0.329 4.792 4.470 -0.012 0.000 0.224 267 S C 1.520 176.159 174.600 0.064 0.000 0.996 267 S CA 1.261 59.519 58.200 0.096 0.000 0.927 267 S CB -0.182 63.097 63.200 0.131 0.000 0.774 267 S HN 2.779 nan 8.310 nan 0.000 0.524 268 G N 1.349 110.187 108.800 0.064 0.000 2.180 268 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.263 268 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.263 268 G C -0.137 174.785 174.900 0.038 0.000 0.989 268 G CA 0.673 45.800 45.100 0.044 0.000 0.692 268 G HN 0.632 nan 8.290 nan 0.000 0.526 269 K N 0.247 120.677 120.400 0.050 0.000 2.397 269 K HA 0.485 4.798 4.320 -0.012 0.000 0.253 269 K C -0.496 176.137 176.600 0.054 0.000 0.932 269 K CA -0.693 55.624 56.287 0.049 0.000 0.795 269 K CB 2.219 34.754 32.500 0.058 0.000 1.159 269 K HN 0.293 nan 8.250 nan 0.000 0.424 270 E N 1.332 121.553 120.200 0.036 0.000 2.204 270 E HA 0.288 4.631 4.350 -0.012 0.000 0.276 270 E C -0.837 175.801 176.600 0.063 0.000 0.974 270 E CA -0.489 55.926 56.400 0.025 0.000 0.815 270 E CB 1.879 31.576 29.700 -0.005 0.000 1.119 270 E HN 0.349 nan 8.360 nan 0.000 0.393 271 T N 1.343 115.964 114.554 0.111 0.000 2.861 271 T HA 0.251 4.594 4.350 -0.012 0.000 0.287 271 T C -0.248 174.551 174.700 0.165 0.000 1.003 271 T CA -0.888 61.309 62.100 0.162 0.000 0.977 271 T CB 1.392 70.423 68.868 0.272 0.000 0.996 271 T HN 0.508 nan 8.240 nan 0.000 0.448 272 S N 2.904 118.669 115.700 0.108 0.000 2.592 272 S HA 0.263 4.726 4.470 -0.012 0.000 0.271 272 S C 1.485 176.174 174.600 0.148 0.000 1.326 272 S CA -0.830 57.427 58.200 0.094 0.000 1.024 272 S CB 0.291 63.518 63.200 0.046 0.000 0.921 272 S HN 0.483 nan 8.310 nan 0.000 0.527 273 I N 1.729 122.391 120.570 0.153 0.000 2.361 273 I HA -0.133 4.030 4.170 -0.012 0.000 0.251 273 I C 2.765 178.997 176.117 0.192 0.000 1.133 273 I CA 1.513 62.932 61.300 0.199 0.000 1.413 273 I CB -2.367 35.740 38.000 0.180 0.000 1.073 273 I HN 0.883 nan 8.210 nan 0.000 0.424 274 A N 0.862 123.750 122.820 0.114 0.000 1.908 274 A HA -0.222 4.091 4.320 -0.012 0.000 0.218 274 A C 2.002 179.613 177.584 0.047 0.000 1.181 274 A CA 2.061 54.137 52.037 0.066 0.000 0.627 274 A CB -0.569 18.450 19.000 0.031 0.000 0.818 274 A HN 0.350 nan 8.150 nan 0.000 0.445 275 D N -0.320 120.109 120.400 0.048 0.000 2.149 275 D HA -0.086 4.547 4.640 -0.012 0.000 0.201 275 D C 1.948 178.257 176.300 0.015 0.000 0.972 275 D CA 0.518 54.532 54.000 0.025 0.000 0.835 275 D CB -0.398 40.417 40.800 0.026 0.000 0.966 275 D HN 0.343 nan 8.370 nan 0.000 0.476 276 L N 0.945 122.189 121.223 0.035 0.000 1.971 276 L HA -0.264 4.069 4.340 -0.012 0.000 0.215 276 L C 2.223 179.122 176.870 0.048 0.000 1.072 276 L CA 1.930 56.758 54.840 -0.021 0.000 0.758 276 L CB -0.508 41.521 42.059 -0.050 0.000 0.889 276 L HN -0.013 nan 8.230 nan 0.000 0.433 277 A N -0.913 121.982 122.820 0.125 0.000 1.883 277 A HA -0.240 4.073 4.320 -0.012 0.000 0.217 277 A C 2.191 179.730 177.584 -0.074 0.000 1.186 277 A CA 2.463 54.482 52.037 -0.030 0.000 0.624 277 A CB -1.110 17.781 19.000 -0.181 0.000 0.822 277 A HN 0.530 nan 8.150 nan 0.000 0.444 278 T N 0.040 114.567 114.554 -0.045 0.000 2.665 278 T HA -0.188 4.155 4.350 -0.012 0.000 0.268 278 T C 1.942 176.617 174.700 -0.042 0.000 1.035 278 T CA 1.969 64.041 62.100 -0.046 0.000 1.151 278 T CB -0.256 68.595 68.868 -0.029 0.000 0.862 278 T HN 0.582 nan 8.240 nan 0.000 0.438 279 K N 0.389 120.768 120.400 -0.035 0.000 2.057 279 K HA 0.038 4.351 4.320 -0.012 0.000 0.207 279 K C 2.246 178.826 176.600 -0.034 0.000 1.049 279 K CA 1.149 57.414 56.287 -0.037 0.000 0.931 279 K CB -0.323 32.148 32.500 -0.047 0.000 0.714 279 K HN 0.314 nan 8.250 nan 0.000 0.440 280 I N 1.656 122.207 120.570 -0.031 0.000 2.226 280 I HA -0.295 3.868 4.170 -0.012 0.000 0.245 280 I C 1.796 177.894 176.117 -0.031 0.000 1.100 280 I CA 0.991 62.281 61.300 -0.016 0.000 1.374 280 I CB -0.303 37.709 38.000 0.020 0.000 1.057 280 I HN 0.183 nan 8.210 nan 0.000 0.413 281 N N 0.279 118.945 118.700 -0.057 0.000 2.106 281 N HA -0.190 4.543 4.740 -0.012 0.000 0.188 281 N C 1.922 177.405 175.510 -0.045 0.000 1.029 281 N CA 1.445 54.457 53.050 -0.063 0.000 0.848 281 N CB -0.523 37.913 38.487 -0.084 0.000 1.007 281 N HN 0.274 nan 8.380 nan 0.000 0.423 282 E N 0.934 121.111 120.200 -0.038 0.000 2.058 282 E HA -0.090 4.253 4.350 -0.012 0.000 0.194 282 E C 2.122 178.708 176.600 -0.023 0.000 0.997 282 E CA 1.015 57.397 56.400 -0.030 0.000 0.801 282 E CB -0.519 29.165 29.700 -0.027 0.000 0.746 282 E HN 0.476 nan 8.360 nan 0.000 0.450 283 I N 1.141 121.699 120.570 -0.019 0.000 2.202 283 I HA -0.189 3.974 4.170 -0.012 0.000 0.242 283 I C 2.980 179.092 176.117 -0.009 0.000 1.091 283 I CA 1.957 63.251 61.300 -0.010 0.000 1.368 283 I CB -0.528 37.472 38.000 -0.001 0.000 1.058 283 I HN 0.454 nan 8.210 nan 0.000 0.410 284 T N -1.867 112.680 114.554 -0.013 0.000 2.985 284 T HA 0.130 4.474 4.350 -0.012 0.000 0.266 284 T C 1.621 176.306 174.700 -0.026 0.000 1.076 284 T CA 0.624 62.714 62.100 -0.017 0.000 1.135 284 T CB -0.064 68.791 68.868 -0.022 0.000 0.890 284 T HN 0.554 nan 8.240 nan 0.000 0.480 285 G N 1.652 110.435 108.800 -0.029 0.000 2.142 285 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.225 285 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.225 285 G C -0.165 174.711 174.900 -0.041 0.000 1.015 285 G CA -0.109 44.971 45.100 -0.032 0.000 0.716 285 G HN 0.787 nan 8.290 nan 0.000 0.508 286 N N 0.772 119.442 118.700 -0.049 0.000 2.399 286 N HA 0.244 4.978 4.740 -0.012 0.000 0.259 286 N C 1.100 176.574 175.510 -0.060 0.000 1.160 286 N CA -0.335 52.678 53.050 -0.061 0.000 0.946 286 N CB 0.238 38.678 38.487 -0.077 0.000 1.156 286 N HN 0.173 nan 8.380 nan 0.000 0.489 287 N N 1.216 119.884 118.700 -0.053 0.000 2.449 287 N HA -0.026 4.707 4.740 -0.012 0.000 0.191 287 N C -0.113 175.366 175.510 -0.051 0.000 1.161 287 N CA 0.206 53.227 53.050 -0.047 0.000 0.863 287 N CB -0.092 38.372 38.487 -0.039 0.000 0.980 287 N HN 0.634 nan 8.380 nan 0.000 0.458 288 T N -2.589 111.928 114.554 -0.062 0.000 2.902 288 T HA 0.529 4.872 4.350 -0.012 0.000 0.280 288 T C 0.487 175.144 174.700 -0.070 0.000 0.992 288 T CA -0.777 61.284 62.100 -0.065 0.000 1.015 288 T CB 1.137 69.961 68.868 -0.073 0.000 1.044 288 T HN 0.235 nan 8.240 nan 0.000 0.520 289 E N 0.854 121.016 120.200 -0.063 0.000 2.404 289 E HA 0.496 4.839 4.350 -0.012 0.000 0.261 289 E C -0.463 176.090 176.600 -0.078 0.000 1.074 289 E CA -0.398 55.965 56.400 -0.060 0.000 0.917 289 E CB 0.112 29.784 29.700 -0.047 0.000 0.965 289 E HN 0.727 nan 8.360 nan 0.000 0.433 290 L N 1.401 122.581 121.223 -0.072 0.000 2.372 290 L HA 0.477 4.810 4.340 -0.012 0.000 0.274 290 L C 0.335 177.174 176.870 -0.053 0.000 0.988 290 L CA -0.584 54.207 54.840 -0.081 0.000 0.833 290 L CB 1.856 43.861 42.059 -0.089 0.000 1.236 290 L HN 0.878 nan 8.230 nan 0.000 0.410 291 D N 4.739 125.111 120.400 -0.046 0.000 2.508 291 D HA 0.299 4.932 4.640 -0.012 0.000 0.224 291 D C 0.286 176.576 176.300 -0.016 0.000 1.171 291 D CA -0.480 53.505 54.000 -0.026 0.000 1.006 291 D CB 0.029 40.817 40.800 -0.019 0.000 1.073 291 D HN 0.556 nan 8.370 nan 0.000 0.513 292 R N 0.356 120.847 120.500 -0.016 0.000 2.604 292 R HA 0.829 5.162 4.340 -0.012 0.000 0.287 292 R C -0.925 175.372 176.300 -0.005 0.000 0.970 292 R CA -0.783 55.312 56.100 -0.007 0.000 0.946 292 R CB 1.607 31.901 30.300 -0.010 0.000 1.127 292 R HN 0.285 nan 8.270 nan 0.000 0.473 293 L N 1.907 123.128 121.223 -0.002 0.000 2.323 293 L HA 0.586 4.919 4.340 -0.012 0.000 0.265 293 L C -2.062 174.796 176.870 -0.020 0.000 1.012 293 L CA -2.658 52.179 54.840 -0.005 0.000 0.820 293 L CB 2.400 44.462 42.059 0.005 0.000 1.334 293 L HN 0.621 nan 8.230 nan 0.000 0.427 294 P HA 0.024 nan 4.420 nan 0.000 0.271 294 P C -0.767 176.476 177.300 -0.095 0.000 1.216 294 P CA -0.357 62.711 63.100 -0.053 0.000 0.776 294 P CB 1.175 32.846 31.700 -0.049 0.000 0.881 295 K N 3.923 124.256 120.400 -0.112 0.000 2.322 295 K HA 0.188 4.501 4.320 -0.012 0.000 0.283 295 K C 0.182 176.609 176.600 -0.288 0.000 1.042 295 K CA -0.408 55.777 56.287 -0.170 0.000 0.958 295 K CB -0.202 32.224 32.500 -0.123 0.000 0.984 295 K HN 0.419 nan 8.250 nan 0.000 0.473 296 R N 3.692 123.891 120.500 -0.500 0.000 2.720 296 R HA 0.344 4.677 4.340 -0.012 0.000 0.272 296 R C -1.804 174.012 176.300 -0.806 0.000 0.991 296 R CA -2.594 52.969 56.100 -0.894 0.000 1.010 296 R CB 0.852 30.108 30.300 -1.741 0.000 1.141 296 R HN 0.434 nan 8.270 nan 0.000 0.494 297 P HA -0.128 nan 4.420 nan 0.000 0.218 297 P C 0.618 177.867 177.300 -0.085 0.000 1.146 297 P CA 1.299 64.258 63.100 -0.234 0.000 0.813 297 P CB 0.001 31.687 31.700 -0.024 0.000 0.778 298 W N -1.739 119.564 121.300 0.004 0.000 3.139 298 W HA 0.193 4.846 4.660 -0.011 0.000 0.260 298 W C 0.944 177.466 176.519 0.004 0.000 1.312 298 W CA -0.004 57.344 57.345 0.004 0.000 1.606 298 W CB -1.229 28.233 29.460 0.004 0.000 1.118 298 W HN -0.187 nan 8.180 nan 0.000 0.675 299 D N 1.023 121.323 120.400 -0.167 0.000 2.224 299 D HA -0.114 4.519 4.640 -0.012 0.000 0.205 299 D C 0.920 177.209 176.300 -0.019 0.000 0.965 299 D CA 1.069 55.024 54.000 -0.076 0.000 0.852 299 D CB -0.174 40.522 40.800 -0.172 0.000 0.947 299 D HN 0.367 nan 8.370 nan 0.000 0.494 300 N N 0.150 118.834 118.700 -0.026 0.000 2.307 300 N HA 0.004 4.737 4.740 -0.012 0.000 0.248 300 N C 0.111 175.626 175.510 0.008 0.000 1.322 300 N CA -0.004 53.040 53.050 -0.010 0.000 0.861 300 N CB 1.352 39.821 38.487 -0.031 0.000 1.303 300 N HN -0.000 nan 8.380 nan 0.000 0.498 307 S N 2.963 118.690 115.700 0.046 0.000 2.528 307 S HA 0.546 5.009 4.470 -0.012 0.000 0.277 307 S C -0.780 173.866 174.600 0.078 0.000 1.297 307 S CA -1.098 57.133 58.200 0.052 0.000 1.052 307 S CB 1.249 64.473 63.200 0.040 0.000 0.917 307 S HN 0.413 nan 8.310 nan 0.000 0.492 308 P HA 0.143 nan 4.420 nan 0.000 0.253 308 P C 0.584 177.951 177.300 0.111 0.000 1.260 308 P CA 0.043 63.213 63.100 0.117 0.000 0.800 308 P CB 0.306 32.061 31.700 0.092 0.000 1.162 309 E N 0.976 121.227 120.200 0.085 0.000 2.106 309 E HA -0.152 4.191 4.350 -0.012 0.000 0.192 309 E C 1.887 178.549 176.600 0.104 0.000 0.984 309 E CA 1.007 57.452 56.400 0.075 0.000 0.806 309 E CB -0.318 29.413 29.700 0.052 0.000 0.750 309 E HN 0.361 nan 8.360 nan 0.000 0.458 310 K N 0.577 121.054 120.400 0.128 0.000 2.026 310 K HA -0.077 4.236 4.320 -0.012 0.000 0.208 310 K C 2.068 178.834 176.600 0.278 0.000 1.048 310 K CA 1.228 57.618 56.287 0.173 0.000 0.929 310 K CB -0.066 32.513 32.500 0.131 0.000 0.713 310 K HN 0.061 nan 8.250 nan 0.000 0.439 311 A N 1.572 124.583 122.820 0.319 0.000 1.933 311 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 311 A C 2.158 179.859 177.584 0.195 0.000 1.175 311 A CA 1.445 53.641 52.037 0.265 0.000 0.628 311 A CB -0.546 18.645 19.000 0.319 0.000 0.814 311 A HN 0.350 nan 8.150 nan 0.000 0.444 312 R N -0.572 120.023 120.500 0.158 0.000 2.062 312 R HA -0.128 4.205 4.340 -0.012 0.000 0.231 312 R C 2.508 178.852 176.300 0.072 0.000 1.136 312 R CA 1.637 57.787 56.100 0.082 0.000 0.948 312 R CB -0.323 29.999 30.300 0.037 0.000 0.845 312 R HN 0.558 nan 8.270 nan 0.000 0.430 313 R N 0.433 120.982 120.500 0.082 0.000 2.073 313 R HA -0.129 4.204 4.340 -0.012 0.000 0.234 313 R C 1.684 178.031 176.300 0.077 0.000 1.134 313 R CA 1.977 58.119 56.100 0.070 0.000 0.952 313 R CB -0.004 30.339 30.300 0.071 0.000 0.850 313 R HN 0.365 nan 8.270 nan 0.000 0.433 314 E N -0.385 119.882 120.200 0.111 0.000 2.216 314 E HA -0.010 4.333 4.350 -0.012 0.000 0.192 314 E C 1.597 178.228 176.600 0.051 0.000 0.973 314 E CA 0.601 57.066 56.400 0.109 0.000 0.851 314 E CB 0.362 30.190 29.700 0.214 0.000 0.804 314 E HN 0.352 nan 8.360 nan 0.000 0.477 315 L N -0.779 120.459 121.223 0.024 0.000 2.766 315 L HA 0.330 4.663 4.340 -0.012 0.000 0.242 315 L C 1.195 178.090 176.870 0.041 0.000 1.136 315 L CA 0.147 54.973 54.840 -0.023 0.000 0.933 315 L CB 0.511 42.489 42.059 -0.135 0.000 1.241 315 L HN 0.165 nan 8.230 nan 0.000 0.522 316 G N 1.419 110.253 108.800 0.058 0.000 2.203 316 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.263 316 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.263 316 G C 0.010 174.956 174.900 0.076 0.000 1.012 316 G CA 0.289 45.420 45.100 0.051 0.000 0.749 316 G HN 0.324 nan 8.290 nan 0.000 0.512 317 F N 1.127 121.056 119.950 -0.036 0.000 2.404 317 F HA 0.713 5.232 4.527 -0.012 0.000 0.339 317 F C 0.149 175.940 175.800 -0.015 0.000 1.105 317 F CA -0.394 57.583 58.000 -0.037 0.000 1.087 317 F CB 2.055 41.018 39.000 -0.062 0.000 1.143 317 F HN 0.094 nan 8.300 nan 0.000 0.491 318 S N 4.317 119.344 115.700 -1.121 0.000 2.677 318 S HA 0.710 5.173 4.470 -0.012 0.000 0.283 318 S C -0.933 173.044 174.600 -1.039 0.000 1.159 318 S CA -0.565 57.126 58.200 -0.849 0.000 1.001 318 S CB 1.048 64.027 63.200 -0.368 0.000 1.032 318 S HN 0.980 nan 8.310 nan 0.000 0.487 319 A N 3.736 126.119 122.820 -0.728 0.000 2.666 319 A HA 0.394 4.707 4.320 -0.012 0.000 0.312 319 A C 0.140 177.645 177.584 -0.132 0.000 1.471 319 A CA -0.315 51.544 52.037 -0.298 0.000 1.134 319 A CB -0.170 18.838 19.000 0.014 0.000 1.129 319 A HN 0.779 nan 8.150 nan 0.000 0.539 320 D N 1.253 121.578 120.400 -0.125 0.000 2.369 320 D HA 0.098 4.731 4.640 -0.012 0.000 0.211 320 D C 0.192 176.471 176.300 -0.035 0.000 1.077 320 D CA 0.371 54.326 54.000 -0.075 0.000 0.842 320 D CB 0.569 41.313 40.800 -0.093 0.000 0.947 320 D HN 0.282 nan 8.370 nan 0.000 0.509 321 V N 2.379 122.288 119.914 -0.008 0.000 2.470 321 V HA 0.069 4.182 4.120 -0.012 0.000 0.276 321 V C 0.992 177.083 176.094 -0.005 0.000 1.040 321 V CA -0.592 61.683 62.300 -0.041 0.000 1.008 321 V CB 0.799 32.571 31.823 -0.085 0.000 0.990 321 V HN 0.151 nan 8.190 nan 0.000 0.477 322 S N 4.992 120.675 115.700 -0.029 0.000 2.584 322 S HA 0.179 4.642 4.470 -0.012 0.000 0.270 322 S C 1.091 175.713 174.600 0.037 0.000 1.346 322 S CA -0.426 57.779 58.200 0.008 0.000 1.018 322 S CB 0.810 64.002 63.200 -0.014 0.000 0.899 322 S HN 0.565 nan 8.310 nan 0.000 0.542 323 I N 1.566 122.176 120.570 0.066 0.000 2.264 323 I HA -0.153 4.010 4.170 -0.012 0.000 0.248 323 I C 1.337 177.445 176.117 -0.015 0.000 1.111 323 I CA 1.648 62.973 61.300 0.042 0.000 1.382 323 I CB -1.004 36.992 38.000 -0.006 0.000 1.060 323 I HN 0.831 nan 8.210 nan 0.000 0.418 324 D N 0.071 120.458 120.400 -0.022 0.000 2.097 324 D HA -0.166 4.467 4.640 -0.012 0.000 0.197 324 D C 1.789 178.061 176.300 -0.046 0.000 0.984 324 D CA 1.438 55.418 54.000 -0.034 0.000 0.826 324 D CB -0.304 40.479 40.800 -0.028 0.000 0.973 324 D HN 0.334 nan 8.370 nan 0.000 0.460 325 D N 0.121 120.477 120.400 -0.073 0.000 2.117 325 D HA -0.052 4.581 4.640 -0.012 0.000 0.198 325 D C 2.325 178.486 176.300 -0.232 0.000 0.982 325 D CA 1.230 55.152 54.000 -0.130 0.000 0.828 325 D CB -0.634 40.078 40.800 -0.147 0.000 0.967 325 D HN 0.293 nan 8.370 nan 0.000 0.464 326 G N 0.785 109.421 108.800 -0.274 0.000 2.402 326 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.216 326 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.216 326 G C 1.579 176.541 174.900 0.103 0.000 1.162 326 G CA 0.184 44.999 45.100 -0.475 0.000 0.777 326 G HN 0.138 nan 8.290 nan 0.000 0.539 327 L N 0.870 122.190 121.223 0.162 0.000 2.017 327 L HA -0.026 4.307 4.340 -0.012 0.000 0.208 327 L C 3.200 180.132 176.870 0.102 0.000 1.073 327 L CA 1.166 56.085 54.840 0.132 0.000 0.745 327 L CB -1.266 40.786 42.059 -0.012 0.000 0.894 327 L HN 0.148 nan 8.230 nan 0.000 0.432 328 R N -0.476 120.046 120.500 0.037 0.000 2.096 328 R HA -0.164 4.169 4.340 -0.012 0.000 0.240 328 R C 2.336 178.681 176.300 0.076 0.000 1.139 328 R CA 1.598 57.720 56.100 0.037 0.000 0.952 328 R CB -0.682 29.617 30.300 -0.001 0.000 0.854 328 R HN 0.520 nan 8.270 nan 0.000 0.436 329 K N -0.782 119.653 120.400 0.059 0.000 2.057 329 K HA -0.053 4.260 4.320 -0.012 0.000 0.206 329 K C 2.389 179.148 176.600 0.264 0.000 1.050 329 K CA 1.903 58.270 56.287 0.133 0.000 0.935 329 K CB -0.294 32.258 32.500 0.088 0.000 0.715 329 K HN 0.315 nan 8.250 nan 0.000 0.439 330 T N 1.679 116.423 114.554 0.317 0.000 2.746 330 T HA -0.093 4.250 4.350 -0.012 0.000 0.267 330 T C 1.931 176.844 174.700 0.354 0.000 1.039 330 T CA 1.115 63.433 62.100 0.363 0.000 1.142 330 T CB -0.183 68.926 68.868 0.402 0.000 0.866 330 T HN 0.116 nan 8.240 nan 0.000 0.444 331 I N 1.093 121.810 120.570 0.245 0.000 2.226 331 I HA -0.170 3.993 4.170 -0.012 0.000 0.245 331 I C 2.946 179.162 176.117 0.166 0.000 1.100 331 I CA 1.205 62.615 61.300 0.183 0.000 1.374 331 I CB -0.392 37.675 38.000 0.112 0.000 1.057 331 I HN 0.216 nan 8.210 nan 0.000 0.413 332 E N 0.385 120.686 120.200 0.169 0.000 2.058 332 E HA -0.314 4.029 4.350 -0.012 0.000 0.194 332 E C 1.830 178.533 176.600 0.172 0.000 0.997 332 E CA 1.792 58.276 56.400 0.140 0.000 0.801 332 E CB -0.692 29.087 29.700 0.131 0.000 0.746 332 E HN 0.654 nan 8.360 nan 0.000 0.450 333 W N 1.142 122.482 121.300 0.066 0.000 2.358 333 W HA -0.176 4.485 4.660 0.002 0.000 0.303 333 W C 2.387 178.938 176.519 0.053 0.000 1.208 333 W CA 2.548 59.929 57.345 0.060 0.000 1.274 333 W CB -0.674 28.830 29.460 0.073 0.000 1.138 333 W HN 0.310 nan 8.180 nan 0.000 0.515 334 T N 0.898 115.540 114.554 0.146 0.000 2.708 334 T HA -0.225 4.118 4.350 -0.012 0.000 0.266 334 T C 1.769 176.372 174.700 -0.163 0.000 1.037 334 T CA 1.731 63.772 62.100 -0.099 0.000 1.146 334 T CB -0.395 68.579 68.868 0.176 0.000 0.865 334 T HN 0.120 nan 8.240 nan 0.000 0.435 335 K N 1.043 121.410 120.400 -0.054 0.000 2.020 335 K HA -0.095 4.218 4.320 -0.012 0.000 0.212 335 K C 2.659 179.191 176.600 -0.113 0.000 1.050 335 K CA 1.503 57.754 56.287 -0.060 0.000 0.929 335 K CB -0.438 32.051 32.500 -0.017 0.000 0.714 335 K HN 0.326 nan 8.250 nan 0.000 0.443 336 A N 1.471 124.208 122.820 -0.138 0.000 2.019 336 A HA -0.120 4.193 4.320 -0.012 0.000 0.219 336 A C 1.377 178.820 177.584 -0.234 0.000 1.164 336 A CA 1.381 53.327 52.037 -0.151 0.000 0.644 336 A CB -0.157 18.775 19.000 -0.113 0.000 0.805 336 A HN 0.333 nan 8.150 nan 0.000 0.449 337 N N -0.604 117.854 118.700 -0.403 0.000 2.234 337 N HA 0.096 4.829 4.740 -0.012 0.000 0.227 337 N C 0.960 176.289 175.510 -0.301 0.000 1.151 337 N CA -0.106 52.686 53.050 -0.429 0.000 0.865 337 N CB 0.650 38.665 38.487 -0.787 0.000 1.066 337 N HN 0.316 nan 8.380 nan 0.000 0.515 338 L N 1.883 122.986 121.223 -0.200 0.000 2.042 338 L HA -0.097 4.236 4.340 -0.012 0.000 0.210 338 L C 2.274 179.119 176.870 -0.041 0.000 1.076 338 L CA 1.581 56.368 54.840 -0.088 0.000 0.749 338 L CB -0.650 41.382 42.059 -0.045 0.000 0.893 338 L HN 0.127 nan 8.230 nan 0.000 0.432 339 A N -1.427 121.360 122.820 -0.055 0.000 1.902 339 A HA -0.163 4.150 4.320 -0.012 0.000 0.217 339 A C 2.294 179.850 177.584 -0.045 0.000 1.181 339 A CA 2.036 54.052 52.037 -0.035 0.000 0.623 339 A CB -1.071 17.906 19.000 -0.039 0.000 0.818 339 A HN 0.294 nan 8.150 nan 0.000 0.443 340 V N 0.095 119.964 119.914 -0.075 0.000 2.307 340 V HA -0.258 3.855 4.120 -0.012 0.000 0.245 340 V C 2.427 178.478 176.094 -0.071 0.000 1.045 340 V CA 2.048 64.305 62.300 -0.073 0.000 1.024 340 V CB -0.638 31.132 31.823 -0.090 0.000 0.651 340 V HN 0.577 nan 8.190 nan 0.000 0.449 341 I N -0.277 120.239 120.570 -0.090 0.000 2.226 341 I HA -0.243 3.920 4.170 -0.012 0.000 0.245 341 I C 2.543 178.612 176.117 -0.080 0.000 1.100 341 I CA 1.615 62.866 61.300 -0.082 0.000 1.374 341 I CB -0.422 37.528 38.000 -0.082 0.000 1.057 341 I HN 0.375 nan 8.210 nan 0.000 0.413 342 E N 0.009 120.191 120.200 -0.030 0.000 2.110 342 E HA -0.279 4.064 4.350 -0.012 0.000 0.193 342 E C 2.223 178.793 176.600 -0.050 0.000 0.988 342 E CA 1.461 57.850 56.400 -0.018 0.000 0.804 342 E CB -0.158 29.583 29.700 0.067 0.000 0.745 342 E HN 0.364 nan 8.360 nan 0.000 0.458 343 Q N 0.563 120.334 119.800 -0.048 0.000 2.079 343 Q HA -0.137 4.196 4.340 -0.012 0.000 0.200 343 Q C 2.138 178.089 176.000 -0.083 0.000 0.974 343 Q CA 1.038 56.807 55.803 -0.056 0.000 0.840 343 Q CB -0.363 28.346 28.738 -0.047 0.000 0.898 343 Q HN 0.433 nan 8.270 nan 0.000 0.430 344 I N -0.057 120.463 120.570 -0.083 0.000 2.179 344 I HA -0.286 3.877 4.170 -0.012 0.000 0.242 344 I C 2.677 178.721 176.117 -0.121 0.000 1.088 344 I CA 1.825 63.068 61.300 -0.094 0.000 1.357 344 I CB -0.360 37.603 38.000 -0.062 0.000 1.051 344 I HN 0.354 nan 8.210 nan 0.000 0.409 345 M N 0.265 119.785 119.600 -0.134 0.000 2.106 345 M HA -0.262 4.211 4.480 -0.012 0.000 0.259 345 M C 2.850 179.074 176.300 -0.127 0.000 1.068 345 M CA 2.414 57.618 55.300 -0.161 0.000 1.100 345 M CB -0.696 31.716 32.600 -0.314 0.000 1.351 345 M HN 0.296 nan 8.290 nan 0.000 0.404 346 R N 1.829 122.255 120.500 -0.122 0.000 2.193 346 R HA -0.155 4.178 4.340 -0.012 0.000 0.229 346 R C 1.750 177.962 176.300 -0.147 0.000 1.110 346 R CA 1.961 58.001 56.100 -0.100 0.000 0.988 346 R CB -1.598 28.662 30.300 -0.068 0.000 0.871 346 R HN 0.731 nan 8.270 nan 0.000 0.458 347 K N -0.597 119.653 120.400 -0.250 0.000 2.283 347 K HA -0.110 4.203 4.320 -0.012 0.000 0.202 347 K C 1.009 177.367 176.600 -0.403 0.000 1.048 347 K CA 1.476 57.560 56.287 -0.339 0.000 0.948 347 K CB 0.026 32.285 32.500 -0.401 0.000 0.742 347 K HN 0.576 nan 8.250 nan 0.000 0.458 348 H N 0.607 119.626 119.070 -0.084 0.000 2.551 348 H HA 0.103 4.652 4.556 -0.011 0.000 0.271 348 H C 0.563 175.778 175.328 -0.187 0.000 0.984 348 H CA 0.161 56.136 56.048 -0.120 0.000 1.164 348 H CB 0.192 29.970 29.762 0.027 0.000 1.437 348 H HN 0.280 nan 8.280 nan 0.000 0.550 349 D N 0.653 121.018 120.400 -0.058 0.000 2.133 349 D HA -0.176 4.457 4.640 -0.012 0.000 0.192 349 D C 2.233 178.480 176.300 -0.088 0.000 1.001 349 D CA 1.453 55.422 54.000 -0.051 0.000 0.844 349 D CB -0.037 40.738 40.800 -0.042 0.000 0.944 349 D HN 0.169 nan 8.370 nan 0.000 0.447 350 S N -0.902 114.720 115.700 -0.131 0.000 2.383 350 S HA -0.077 4.386 4.470 -0.012 0.000 0.227 350 S C 1.916 176.373 174.600 -0.238 0.000 1.026 350 S CA 1.322 59.435 58.200 -0.146 0.000 0.981 350 S CB -0.141 62.977 63.200 -0.136 0.000 0.818 350 S HN 0.288 nan 8.310 nan 0.000 0.472 351 A N 1.292 123.840 122.820 -0.453 0.000 1.929 351 A HA 0.163 4.476 4.320 -0.012 0.000 0.216 351 A C 2.163 179.380 177.584 -0.611 0.000 1.176 351 A CA 0.887 52.407 52.037 -0.862 0.000 0.628 351 A CB -0.671 17.116 19.000 -2.021 0.000 0.816 351 A HN 0.536 nan 8.150 nan 0.000 0.444 352 L N -0.646 120.352 121.223 -0.373 0.000 2.012 352 L HA -0.249 4.084 4.340 -0.012 0.000 0.210 352 L C 3.097 180.018 176.870 0.085 0.000 1.073 352 L CA 1.417 56.265 54.840 0.012 0.000 0.748 352 L CB -0.590 41.522 42.059 0.088 0.000 0.891 352 L HN 0.465 nan 8.230 nan 0.000 0.431 353 A N -0.456 122.375 122.820 0.018 0.000 2.019 353 A HA -0.179 4.134 4.320 -0.012 0.000 0.219 353 A C 2.152 179.767 177.584 0.052 0.000 1.164 353 A CA 2.017 54.080 52.037 0.044 0.000 0.644 353 A CB -0.686 18.321 19.000 0.012 0.000 0.805 353 A HN 0.550 nan 8.150 nan 0.000 0.449 354 T N -4.497 110.075 114.554 0.029 0.000 3.086 354 T HA 0.220 4.563 4.350 -0.012 0.000 0.250 354 T C 0.503 175.269 174.700 0.110 0.000 1.074 354 T CA -0.305 61.819 62.100 0.041 0.000 0.988 354 T CB -0.494 68.372 68.868 -0.003 0.000 0.988 354 T HN 0.356 nan 8.240 nan 0.000 0.530 355 Y N 0.000 120.339 120.300 0.064 0.000 2.660 355 Y HA 0.000 4.544 4.550 -0.011 0.000 0.201 355 Y CA 0.000 58.188 58.100 0.146 0.000 1.940 355 Y CB 0.000 38.609 38.460 0.249 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758