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 1pc3_1_A DATA FIRST_RESID 19 DATA SEQUENCE VATTPASSPV TLAETGSTLL YPLFNLWGPA FHERYPNVTI TAQGTGSGAG DATA SEQUENCE IAQAAAGTVN IGASDAYLSE GDMAAHKGLM NIALAISAQQ VNYNLPGVSE DATA SEQUENCE HLKLNGKVLA AMYQGTIKTW DDPQIAALNP GVNLPGTAVV PLHRSDGSGD DATA SEQUENCE TFLFTQYLSK QDPEGWGKSP GFGTTVDFPA VPGALGENGN GGMVTGCAET DATA SEQUENCE PGCVAYIGIS FLDQASQRGL GEAQLGNSSG NFLLPDAQSI QAAAAGFASK DATA SEQUENCE TPANQAISMI DGPAPDGYPI INYEYAIVNN RQKDAATAQT LQAFLHWAIT DATA SEQUENCE DGNKASFLDQ VHFQPLPPAV VKLSDALIAT ISS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.015 176.094 -0.132 0.000 1.182 19 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 19 V CB 0.000 31.698 31.823 -0.207 0.000 1.184 20 A N 3.864 126.636 122.820 -0.081 0.000 2.347 20 A HA 0.609 4.929 4.320 0.000 0.000 0.287 20 A C 1.040 178.595 177.584 -0.048 0.000 1.199 20 A CA 0.408 52.414 52.037 -0.052 0.000 0.851 20 A CB 0.569 19.558 19.000 -0.018 0.000 1.118 20 A HN 1.733 nan 8.150 nan 0.000 0.525 21 T N -0.713 113.818 114.554 -0.038 0.000 3.069 21 T HA 0.248 4.598 4.350 0.000 0.000 0.252 21 T C 0.387 175.139 174.700 0.086 0.000 1.053 21 T CA 0.390 62.518 62.100 0.046 0.000 0.964 21 T CB -0.148 68.748 68.868 0.046 0.000 1.005 21 T HN 0.444 nan 8.240 nan 0.000 0.532 22 T N 3.831 118.400 114.554 0.024 0.000 2.881 22 T HA 0.555 4.905 4.350 0.000 0.000 0.290 22 T C -2.946 171.704 174.700 -0.083 0.000 1.000 22 T CA -1.289 60.798 62.100 -0.022 0.000 0.978 22 T CB 2.151 71.033 68.868 0.023 0.000 0.997 22 T HN -0.023 nan 8.240 nan 0.000 0.443 23 P HA 0.421 nan 4.420 nan 0.000 0.274 23 P C -0.625 176.623 177.300 -0.087 0.000 1.237 23 P CA -0.530 62.466 63.100 -0.173 0.000 0.793 23 P CB 0.391 31.865 31.700 -0.377 0.000 0.977 24 A N 1.377 124.172 122.820 -0.041 0.000 2.406 24 A HA 0.235 4.555 4.320 0.000 0.000 0.243 24 A C 1.498 179.071 177.584 -0.017 0.000 1.082 24 A CA 0.591 52.617 52.037 -0.018 0.000 0.786 24 A CB -0.424 18.573 19.000 -0.006 0.000 1.029 24 A HN 0.604 nan 8.150 nan 0.000 0.495 25 S N 0.167 115.864 115.700 -0.004 0.000 2.501 25 S HA 0.028 4.498 4.470 0.000 0.000 0.220 25 S C 0.938 175.539 174.600 0.001 0.000 0.997 25 S CA 0.535 58.736 58.200 0.002 0.000 0.919 25 S CB -0.729 62.474 63.200 0.006 0.000 0.778 25 S HN 1.301 nan 8.310 nan 0.000 0.523 26 S N 3.138 118.840 115.700 0.002 0.000 2.592 26 S HA 0.434 4.904 4.470 0.000 0.000 0.271 26 S C -2.647 171.957 174.600 0.007 0.000 1.326 26 S CA -1.428 56.775 58.200 0.004 0.000 1.024 26 S CB 0.054 63.257 63.200 0.005 0.000 0.921 26 S HN 0.295 nan 8.310 nan 0.000 0.527 27 P HA 0.210 nan 4.420 nan 0.000 0.267 27 P C -0.975 176.337 177.300 0.020 0.000 1.205 27 P CA -0.163 62.947 63.100 0.018 0.000 0.765 27 P CB 0.503 32.215 31.700 0.020 0.000 0.828 28 V N 3.793 123.723 119.914 0.026 0.000 2.841 28 V HA 0.390 4.510 4.120 0.000 0.000 0.310 28 V C 0.104 176.216 176.094 0.030 0.000 1.090 28 V CA -0.366 61.949 62.300 0.024 0.000 0.930 28 V CB 2.549 34.386 31.823 0.022 0.000 1.014 28 V HN 0.487 nan 8.190 nan 0.000 0.425 29 T N 5.592 120.156 114.554 0.017 0.000 2.786 29 T HA 0.623 4.973 4.350 0.000 0.000 0.283 29 T C -0.552 174.140 174.700 -0.013 0.000 0.992 29 T CA -0.282 61.824 62.100 0.009 0.000 0.954 29 T CB 0.799 69.672 68.868 0.008 0.000 0.934 29 T HN 0.362 nan 8.240 nan 0.000 0.440 30 L N 3.052 124.250 121.223 -0.041 0.000 2.280 30 L HA 0.690 5.030 4.340 0.000 0.000 0.287 30 L C 0.360 177.187 176.870 -0.070 0.000 1.023 30 L CA -0.970 53.825 54.840 -0.075 0.000 0.819 30 L CB 1.140 43.094 42.059 -0.175 0.000 1.212 30 L HN 0.655 nan 8.230 nan 0.000 0.420 31 A N 3.727 126.517 122.820 -0.049 0.000 2.290 31 A HA 0.604 4.924 4.320 0.000 0.000 0.310 31 A C -0.441 177.098 177.584 -0.074 0.000 1.202 31 A CA -0.391 51.617 52.037 -0.049 0.000 0.837 31 A CB 1.126 20.107 19.000 -0.031 0.000 1.139 31 A HN 0.663 nan 8.150 nan 0.000 0.509 32 E N 1.035 121.167 120.200 -0.114 0.000 2.312 32 E HA 0.705 5.055 4.350 0.000 0.000 0.267 32 E C -1.360 175.146 176.600 -0.156 0.000 0.894 32 E CA -0.249 56.027 56.400 -0.205 0.000 0.773 32 E CB 2.238 31.629 29.700 -0.515 0.000 1.241 32 E HN 0.617 nan 8.360 nan 0.000 0.432 33 T N 0.945 115.414 114.554 -0.142 0.000 2.886 33 T HA 0.674 5.024 4.350 0.000 0.000 0.330 33 T C -0.484 174.175 174.700 -0.068 0.000 1.488 33 T CA 0.540 62.587 62.100 -0.087 0.000 1.054 33 T CB 1.092 69.924 68.868 -0.059 0.000 1.348 33 T HN 0.823 nan 8.240 nan 0.000 0.489 34 G N 1.497 110.272 108.800 -0.042 0.000 2.240 34 G HA2 0.248 4.208 3.960 0.000 0.000 0.199 34 G HA3 0.248 4.208 3.960 0.000 0.000 0.199 34 G C -0.059 174.859 174.900 0.029 0.000 1.342 34 G CA 0.207 45.302 45.100 -0.008 0.000 1.145 34 G HN 1.669 nan 8.290 nan 0.000 0.477 35 S N 0.753 116.496 115.700 0.071 0.000 3.746 35 S HA 0.167 4.637 4.470 0.000 0.000 0.446 35 S C 2.017 176.719 174.600 0.170 0.000 1.133 35 S CA 1.844 60.115 58.200 0.119 0.000 1.060 35 S CB -0.137 63.159 63.200 0.160 0.000 0.729 35 S HN 2.087 nan 8.310 nan 0.000 0.510 36 T N 3.845 118.480 114.554 0.135 0.000 2.995 36 T HA -0.104 4.246 4.350 0.000 0.000 0.269 36 T C 1.691 176.631 174.700 0.401 0.000 1.091 36 T CA 0.879 63.105 62.100 0.210 0.000 1.128 36 T CB -0.219 68.686 68.868 0.062 0.000 0.891 36 T HN 0.546 nan 8.240 nan 0.000 0.492 37 L N 0.580 121.989 121.223 0.309 0.000 2.046 37 L HA 0.243 4.583 4.340 0.000 0.000 0.208 37 L C 2.101 179.251 176.870 0.467 0.000 1.077 37 L CA 1.507 56.589 54.840 0.403 0.000 0.747 37 L CB -1.255 40.959 42.059 0.259 0.000 0.896 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 L N -1.772 119.684 121.223 0.387 0.000 2.418 38 L HA -0.067 4.273 4.340 0.000 0.000 0.218 38 L C 2.213 179.289 176.870 0.343 0.000 1.125 38 L CA 1.054 56.128 54.840 0.391 0.000 0.835 38 L CB -0.851 41.432 42.059 0.374 0.000 0.953 38 L HN 0.398 nan 8.230 nan 0.000 0.454 39 Y N 1.780 122.215 120.300 0.225 0.000 2.069 39 Y HA -0.232 4.318 4.550 0.000 0.000 0.278 39 Y C -0.613 175.356 175.900 0.115 0.000 1.175 39 Y CA 2.309 60.516 58.100 0.178 0.000 1.134 39 Y CB -1.788 36.770 38.460 0.164 0.000 0.965 39 Y HN 0.234 nan 8.280 nan 0.000 0.498 40 P HA -0.209 nan 4.420 nan 0.000 0.216 40 P C 1.810 178.920 177.300 -0.316 0.000 1.150 40 P CA 1.737 64.674 63.100 -0.271 0.000 0.843 40 P CB -0.188 31.363 31.700 -0.249 0.000 0.787 41 L N -2.010 119.010 121.223 -0.338 0.000 2.109 41 L HA -0.005 4.335 4.340 0.000 0.000 0.207 41 L C 2.109 178.651 176.870 -0.546 0.000 1.086 41 L CA 1.634 56.124 54.840 -0.583 0.000 0.760 41 L CB -1.365 40.186 42.059 -0.848 0.000 0.910 41 L HN -0.172 nan 8.230 nan 0.000 0.437 42 F N 0.202 119.954 119.950 -0.331 0.000 2.333 42 F HA -0.155 4.372 4.527 0.000 0.000 0.300 42 F C 2.178 177.941 175.800 -0.061 0.000 1.083 42 F CA 1.086 59.053 58.000 -0.053 0.000 1.395 42 F CB -0.306 38.738 39.000 0.073 0.000 1.056 42 F HN 0.271 nan 8.300 nan 0.000 0.529 43 N N -0.167 118.476 118.700 -0.094 0.000 2.494 43 N HA -0.012 4.728 4.740 0.000 0.000 0.182 43 N C 1.738 177.242 175.510 -0.009 0.000 1.076 43 N CA 0.711 53.693 53.050 -0.113 0.000 0.908 43 N CB 0.103 38.415 38.487 -0.292 0.000 0.967 43 N HN 0.344 nan 8.380 nan 0.000 0.449 44 L N -1.630 119.592 121.223 -0.002 0.000 2.269 44 L HA 0.097 4.437 4.340 0.000 0.000 0.200 44 L C 2.035 179.109 176.870 0.341 0.000 1.069 44 L CA 0.166 55.099 54.840 0.154 0.000 0.804 44 L CB -0.351 41.800 42.059 0.153 0.000 0.987 44 L HN 0.091 nan 8.230 nan 0.000 0.468 45 W N 1.374 122.690 121.300 0.027 0.000 2.335 45 W HA -0.086 4.575 4.660 0.000 0.000 0.311 45 W C 2.482 179.076 176.519 0.126 0.000 1.213 45 W CA 1.307 58.673 57.345 0.035 0.000 1.274 45 W CB -1.534 27.852 29.460 -0.122 0.000 1.148 45 W HN 0.177 nan 8.180 nan 0.000 0.498 46 G N 0.697 109.722 108.800 0.375 0.000 2.529 46 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 46 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 46 G C -0.674 174.365 174.900 0.232 0.000 1.177 46 G CA 1.565 46.829 45.100 0.273 0.000 0.773 46 G HN 0.198 nan 8.290 nan 0.000 0.573 47 P HA 0.074 nan 4.420 nan 0.000 0.217 47 P C 2.221 179.660 177.300 0.232 0.000 1.151 47 P CA 1.742 64.954 63.100 0.187 0.000 0.828 47 P CB -0.108 31.678 31.700 0.145 0.000 0.788 48 A N -0.867 122.126 122.820 0.289 0.000 1.858 48 A HA -0.217 4.103 4.320 0.000 0.000 0.216 48 A C 2.123 179.777 177.584 0.118 0.000 1.190 48 A CA 1.475 53.701 52.037 0.314 0.000 0.617 48 A CB -1.868 17.520 19.000 0.647 0.000 0.827 48 A HN 0.124 nan 8.150 nan 0.000 0.443 49 F N 0.031 119.822 119.950 -0.264 0.000 2.171 49 F HA -0.183 4.344 4.527 0.000 0.000 0.300 49 F C 2.362 178.114 175.800 -0.079 0.000 1.090 49 F CA 2.091 59.817 58.000 -0.456 0.000 1.293 49 F CB -0.372 38.303 39.000 -0.542 0.000 1.013 49 F HN 0.533 nan 8.300 nan 0.000 0.486 50 H N 0.077 119.161 119.070 0.024 0.000 2.357 50 H HA -0.179 4.377 4.556 0.000 0.000 0.301 50 H C 2.162 177.442 175.328 -0.081 0.000 1.082 50 H CA 1.823 57.860 56.048 -0.019 0.000 1.342 50 H CB -0.231 29.555 29.762 0.041 0.000 1.389 50 H HN 0.463 nan 8.280 nan 0.000 0.511 51 E N 0.321 120.520 120.200 -0.001 0.000 2.118 51 E HA -0.185 4.165 4.350 0.000 0.000 0.195 51 E C 2.505 178.968 176.600 -0.229 0.000 0.992 51 E CA 1.068 57.428 56.400 -0.066 0.000 0.804 51 E CB -0.081 29.637 29.700 0.030 0.000 0.741 51 E HN 0.114 nan 8.360 nan 0.000 0.458 52 R N -0.560 119.742 120.500 -0.330 0.000 2.090 52 R HA -0.023 4.317 4.340 0.000 0.000 0.228 52 R C 0.022 175.792 176.300 -0.883 0.000 1.110 52 R CA 0.992 56.732 56.100 -0.601 0.000 0.973 52 R CB 0.020 29.893 30.300 -0.711 0.000 0.869 52 R HN 0.276 nan 8.270 nan 0.000 0.440 53 Y N -0.318 119.674 120.300 -0.514 0.000 2.705 53 Y HA 0.333 4.883 4.550 -0.000 0.000 0.355 53 Y C -1.789 173.830 175.900 -0.469 0.000 1.039 53 Y CA -2.363 55.455 58.100 -0.470 0.000 1.233 53 Y CB 1.822 39.914 38.460 -0.613 0.000 1.103 53 Y HN 0.031 nan 8.280 nan 0.000 0.624 54 P HA -0.211 nan 4.420 nan 0.000 0.220 54 P C 1.161 178.299 177.300 -0.270 0.000 1.144 54 P CA 1.607 64.407 63.100 -0.499 0.000 0.800 54 P CB 0.302 31.833 31.700 -0.281 0.000 0.772 55 N N -0.910 117.719 118.700 -0.120 0.000 2.515 55 N HA -0.030 4.710 4.740 0.000 0.000 0.185 55 N C -0.107 175.412 175.510 0.015 0.000 1.109 55 N CA 0.466 53.498 53.050 -0.029 0.000 0.903 55 N CB -0.215 38.264 38.487 -0.014 0.000 0.969 55 N HN 0.011 nan 8.380 nan 0.000 0.450 56 V N 1.512 121.436 119.914 0.017 0.000 2.370 56 V HA 0.242 4.362 4.120 0.000 0.000 0.279 56 V C -0.047 176.188 176.094 0.235 0.000 1.029 56 V CA -0.478 61.883 62.300 0.103 0.000 0.870 56 V CB 1.371 33.273 31.823 0.131 0.000 0.984 56 V HN 0.077 nan 8.190 nan 0.000 0.451 57 T N 6.613 121.265 114.554 0.164 0.000 2.771 57 T HA 0.574 4.924 4.350 0.000 0.000 0.281 57 T C -0.276 174.453 174.700 0.047 0.000 0.982 57 T CA -0.241 61.940 62.100 0.136 0.000 0.978 57 T CB 0.734 69.644 68.868 0.070 0.000 0.930 57 T HN 0.302 nan 8.240 nan 0.000 0.447 58 I N 4.469 125.055 120.570 0.026 0.000 2.378 58 I HA 0.384 4.554 4.170 0.000 0.000 0.291 58 I C 0.678 176.800 176.117 0.008 0.000 0.992 58 I CA -0.680 60.605 61.300 -0.026 0.000 1.154 58 I CB 1.469 39.447 38.000 -0.037 0.000 1.315 58 I HN 0.682 nan 8.210 nan 0.000 0.448 59 T N 2.602 117.157 114.554 0.002 0.000 2.887 59 T HA 0.917 5.267 4.350 0.000 0.000 0.288 59 T C -0.497 174.218 174.700 0.025 0.000 1.021 59 T CA -0.779 61.334 62.100 0.022 0.000 1.000 59 T CB 2.654 71.526 68.868 0.007 0.000 1.034 59 T HN 0.759 nan 8.240 nan 0.000 0.467 60 A N 2.201 125.070 122.820 0.081 0.000 2.556 60 A HA 0.851 5.171 4.320 0.000 0.000 0.294 60 A C -1.234 176.483 177.584 0.223 0.000 1.091 60 A CA -1.128 50.967 52.037 0.097 0.000 0.704 60 A CB 1.875 20.957 19.000 0.137 0.000 1.300 60 A HN 1.132 nan 8.150 nan 0.000 0.406 61 Q N 0.630 120.510 119.800 0.134 0.000 2.309 61 Q HA 0.609 4.949 4.340 0.000 0.000 0.273 61 Q C -0.331 175.504 176.000 -0.275 0.000 1.040 61 Q CA -0.717 55.051 55.803 -0.058 0.000 0.834 61 Q CB 1.861 30.560 28.738 -0.064 0.000 1.345 61 Q HN 1.147 nan 8.270 nan 0.000 0.414 62 G N 1.122 109.471 108.800 -0.752 0.000 2.448 62 G HA2 0.401 4.361 3.960 0.000 0.000 0.309 62 G HA3 0.401 4.361 3.960 0.000 0.000 0.309 62 G C 0.436 175.183 174.900 -0.255 0.000 1.027 62 G CA 0.069 44.837 45.100 -0.554 0.000 1.104 62 G HN 0.739 nan 8.290 nan 0.000 0.428 63 T N -1.055 113.421 114.554 -0.131 0.000 3.058 63 T HA 0.529 4.879 4.350 0.000 0.000 0.278 63 T C 0.961 175.640 174.700 -0.036 0.000 0.974 63 T CA 0.424 62.477 62.100 -0.078 0.000 0.893 63 T CB 0.414 69.244 68.868 -0.063 0.000 1.138 63 T HN 1.926 nan 8.240 nan 0.000 0.529 64 G N 0.904 109.693 108.800 -0.018 0.000 2.712 64 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 64 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 64 G C 0.412 175.325 174.900 0.020 0.000 1.181 64 G CA -0.313 44.795 45.100 0.013 0.000 0.762 64 G HN 0.165 nan 8.290 nan 0.000 0.641 65 S N 0.651 116.374 115.700 0.037 0.000 2.383 65 S HA -0.096 4.375 4.470 0.000 0.000 0.229 65 S C 2.771 177.368 174.600 -0.006 0.000 1.030 65 S CA 2.516 60.729 58.200 0.021 0.000 1.002 65 S CB -0.563 62.648 63.200 0.018 0.000 0.829 65 S HN 1.755 nan 8.310 nan 0.000 0.467 66 G N 1.617 110.421 108.800 0.006 0.000 2.514 66 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 66 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 66 G C 1.596 176.487 174.900 -0.015 0.000 1.198 66 G CA 1.091 46.189 45.100 -0.003 0.000 0.780 66 G HN 0.607 nan 8.290 nan 0.000 0.565 67 A N 0.790 123.605 122.820 -0.009 0.000 1.933 67 A HA 0.139 4.459 4.320 0.000 0.000 0.218 67 A C 2.725 180.292 177.584 -0.028 0.000 1.175 67 A CA 2.166 54.192 52.037 -0.018 0.000 0.628 67 A CB -1.136 17.853 19.000 -0.019 0.000 0.814 67 A HN 0.627 nan 8.150 nan 0.000 0.444 68 G N 0.177 108.963 108.800 -0.024 0.000 2.491 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 68 G C 1.538 176.413 174.900 -0.041 0.000 1.180 68 G CA 1.251 46.336 45.100 -0.025 0.000 0.774 68 G HN 0.486 nan 8.290 nan 0.000 0.562 69 I N 1.238 121.774 120.570 -0.056 0.000 2.252 69 I HA -0.133 4.038 4.170 0.000 0.000 0.245 69 I C 3.310 179.357 176.117 -0.116 0.000 1.102 69 I CA 0.877 62.121 61.300 -0.094 0.000 1.385 69 I CB -0.253 37.681 38.000 -0.110 0.000 1.064 69 I HN 0.263 nan 8.210 nan 0.000 0.414 70 A N 0.434 123.204 122.820 -0.083 0.000 1.858 70 A HA -0.254 4.066 4.320 0.000 0.000 0.216 70 A C 2.258 179.803 177.584 -0.064 0.000 1.190 70 A CA 1.594 53.587 52.037 -0.073 0.000 0.617 70 A CB -0.679 18.300 19.000 -0.035 0.000 0.827 70 A HN 0.466 nan 8.150 nan 0.000 0.443 71 Q N -0.773 118.999 119.800 -0.046 0.000 2.119 71 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 71 Q C 2.395 178.372 176.000 -0.038 0.000 0.972 71 Q CA 1.192 56.974 55.803 -0.035 0.000 0.847 71 Q CB -0.360 28.361 28.738 -0.029 0.000 0.903 71 Q HN 0.679 nan 8.270 nan 0.000 0.433 72 A N 1.324 124.114 122.820 -0.050 0.000 1.930 72 A HA -0.064 4.256 4.320 0.000 0.000 0.217 72 A C 2.316 179.867 177.584 -0.055 0.000 1.175 72 A CA 1.491 53.503 52.037 -0.042 0.000 0.627 72 A CB -0.594 18.383 19.000 -0.039 0.000 0.815 72 A HN 0.375 nan 8.150 nan 0.000 0.443 73 A N -0.361 122.390 122.820 -0.115 0.000 1.969 73 A HA 0.261 4.581 4.320 0.000 0.000 0.218 73 A C 2.271 179.847 177.584 -0.014 0.000 1.169 73 A CA 1.680 53.621 52.037 -0.160 0.000 0.635 73 A CB -0.679 18.016 19.000 -0.509 0.000 0.810 73 A HN 1.039 nan 8.150 nan 0.000 0.445 74 A N -1.857 120.956 122.820 -0.012 0.000 2.238 74 A HA 0.407 4.727 4.320 0.000 0.000 0.208 74 A C 1.826 179.420 177.584 0.018 0.000 1.177 74 A CA 1.196 53.246 52.037 0.022 0.000 0.804 74 A CB -0.878 18.129 19.000 0.013 0.000 0.823 74 A HN 1.830 nan 8.150 nan 0.000 0.482 75 G N -1.792 107.012 108.800 0.008 0.000 2.162 75 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 75 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 75 G C 0.922 175.824 174.900 0.003 0.000 0.976 75 G CA 1.041 46.147 45.100 0.009 0.000 0.655 75 G HN 0.443 nan 8.290 nan 0.000 0.533 76 T N -0.667 113.885 114.554 -0.003 0.000 2.867 76 T HA 0.263 4.614 4.350 0.000 0.000 0.268 76 T C 1.336 176.030 174.700 -0.010 0.000 1.057 76 T CA 1.762 63.859 62.100 -0.006 0.000 1.136 76 T CB -0.049 68.814 68.868 -0.009 0.000 0.874 76 T HN 1.513 nan 8.240 nan 0.000 0.466 77 V N -1.204 118.702 119.914 -0.014 0.000 3.141 77 V HA 0.574 4.694 4.120 0.000 0.000 0.312 77 V C -0.015 176.073 176.094 -0.010 0.000 1.157 77 V CA -1.193 61.096 62.300 -0.018 0.000 1.041 77 V CB 2.026 33.830 31.823 -0.031 0.000 1.071 77 V HN -0.091 nan 8.190 nan 0.000 0.441 78 N N 0.601 119.295 118.700 -0.010 0.000 2.368 78 N HA 0.326 5.066 4.740 0.000 0.000 0.176 78 N C 0.058 175.582 175.510 0.023 0.000 1.021 78 N CA 0.818 53.872 53.050 0.007 0.000 0.888 78 N CB 0.133 38.623 38.487 0.005 0.000 0.995 78 N HN 0.644 nan 8.380 nan 0.000 0.437 79 I N 0.739 121.314 120.570 0.008 0.000 2.439 79 I HA 0.363 4.533 4.170 0.000 0.000 0.285 79 I C -0.182 175.926 176.117 -0.015 0.000 1.021 79 I CA -0.743 60.576 61.300 0.031 0.000 1.091 79 I CB 1.500 39.540 38.000 0.066 0.000 1.242 79 I HN -0.054 nan 8.210 nan 0.000 0.439 80 G N 4.629 113.437 108.800 0.013 0.000 2.332 80 G HA2 0.625 4.585 3.960 0.000 0.000 0.310 80 G HA3 0.625 4.585 3.960 0.000 0.000 0.310 80 G C -0.359 174.565 174.900 0.039 0.000 1.123 80 G CA -0.333 44.766 45.100 -0.003 0.000 0.873 80 G HN 0.729 nan 8.290 nan 0.000 0.460 81 A N 1.880 124.716 122.820 0.026 0.000 2.276 81 A HA 0.793 5.113 4.320 0.000 0.000 0.316 81 A C 0.150 177.800 177.584 0.110 0.000 1.229 81 A CA -0.485 51.614 52.037 0.104 0.000 0.851 81 A CB 1.392 20.441 19.000 0.081 0.000 1.165 81 A HN 1.094 nan 8.150 nan 0.000 0.513 82 S N 0.724 116.522 115.700 0.163 0.000 2.536 82 S HA 0.443 4.913 4.470 0.000 0.000 0.271 82 S C -0.566 174.163 174.600 0.214 0.000 1.134 82 S CA -0.662 57.617 58.200 0.132 0.000 0.897 82 S CB 1.200 64.431 63.200 0.052 0.000 1.094 82 S HN 0.625 nan 8.310 nan 0.000 0.473 83 D N 2.092 122.581 120.400 0.148 0.000 2.350 83 D HA 0.255 4.895 4.640 0.000 0.000 0.213 83 D C 0.549 176.956 176.300 0.179 0.000 1.031 83 D CA 0.289 54.392 54.000 0.172 0.000 0.861 83 D CB 0.442 41.316 40.800 0.124 0.000 0.926 83 D HN 0.508 nan 8.370 nan 0.000 0.520 84 A N 0.718 123.515 122.820 -0.037 0.000 2.337 84 A HA 0.522 4.842 4.320 0.000 0.000 0.329 84 A C -0.569 176.698 177.584 -0.529 0.000 1.146 84 A CA -0.862 50.850 52.037 -0.542 0.000 0.800 84 A CB 0.600 18.883 19.000 -1.195 0.000 1.220 84 A HN 0.070 nan 8.150 nan 0.000 0.472 85 Y N 0.525 120.535 120.300 -0.483 0.000 2.281 85 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 85 Y C -0.047 175.601 175.900 -0.421 0.000 1.304 85 Y CA -1.323 56.363 58.100 -0.689 0.000 1.465 85 Y CB 0.113 38.264 38.460 -0.516 0.000 1.350 85 Y HN 0.459 nan 8.280 nan 0.000 0.575 86 L N 2.909 124.048 121.223 -0.141 0.000 2.410 86 L HA 0.198 4.538 4.340 0.000 0.000 0.273 86 L C 0.666 177.586 176.870 0.083 0.000 1.152 86 L CA -0.372 54.425 54.840 -0.072 0.000 0.855 86 L CB 0.619 42.645 42.059 -0.056 0.000 1.129 86 L HN 0.945 nan 8.230 nan 0.000 0.463 87 S N 1.292 117.027 115.700 0.059 0.000 2.600 87 S HA 0.078 4.548 4.470 0.000 0.000 0.265 87 S C 0.833 175.504 174.600 0.118 0.000 1.325 87 S CA -0.622 57.666 58.200 0.146 0.000 1.002 87 S CB 0.880 64.149 63.200 0.115 0.000 0.921 87 S HN 0.689 nan 8.310 nan 0.000 0.554 88 E N 1.248 121.522 120.200 0.124 0.000 2.204 88 E HA -0.065 4.285 4.350 0.000 0.000 0.195 88 E C 2.038 178.678 176.600 0.067 0.000 0.990 88 E CA 1.002 57.453 56.400 0.085 0.000 0.821 88 E CB -0.614 29.133 29.700 0.078 0.000 0.750 88 E HN 0.879 nan 8.360 nan 0.000 0.477 89 G N 1.299 110.140 108.800 0.068 0.000 2.394 89 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 89 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 89 G C 1.210 176.155 174.900 0.075 0.000 1.165 89 G CA 0.584 45.717 45.100 0.055 0.000 0.784 89 G HN 0.110 nan 8.290 nan 0.000 0.535 90 D N 0.647 121.102 120.400 0.092 0.000 2.117 90 D HA -0.088 4.552 4.640 0.000 0.000 0.197 90 D C 2.602 179.007 176.300 0.176 0.000 0.987 90 D CA 0.870 54.956 54.000 0.144 0.000 0.829 90 D CB -0.184 40.649 40.800 0.055 0.000 0.961 90 D HN 0.302 nan 8.370 nan 0.000 0.460 91 M N 0.640 120.299 119.600 0.098 0.000 2.117 91 M HA -0.124 4.356 4.480 0.000 0.000 0.262 91 M C 2.377 178.720 176.300 0.071 0.000 1.065 91 M CA 1.330 56.678 55.300 0.080 0.000 1.114 91 M CB -0.159 32.472 32.600 0.052 0.000 1.361 91 M HN -0.048 nan 8.290 nan 0.000 0.408 92 A N 0.159 123.010 122.820 0.051 0.000 1.969 92 A HA 0.037 4.357 4.320 0.000 0.000 0.218 92 A C 2.313 179.886 177.584 -0.017 0.000 1.169 92 A CA 1.726 53.774 52.037 0.019 0.000 0.635 92 A CB -0.728 18.280 19.000 0.013 0.000 0.810 92 A HN 0.493 nan 8.150 nan 0.000 0.445 93 A N -1.084 121.717 122.820 -0.032 0.000 2.016 93 A HA 0.098 4.418 4.320 0.000 0.000 0.217 93 A C 0.611 177.923 177.584 -0.454 0.000 1.162 93 A CA 0.922 52.819 52.037 -0.232 0.000 0.662 93 A CB -0.327 18.509 19.000 -0.273 0.000 0.812 93 A HN 0.601 nan 8.150 nan 0.000 0.450 94 H N 0.051 119.122 119.070 0.001 0.000 2.675 94 H HA 0.355 4.911 4.556 0.000 0.000 0.258 94 H C -0.764 174.566 175.328 0.003 0.000 1.271 94 H CA -0.629 55.420 56.048 0.001 0.000 1.462 94 H CB 0.395 30.157 29.762 -0.000 0.000 1.467 94 H HN 0.197 nan 8.280 nan 0.000 0.501 95 K N 0.787 121.225 120.400 0.064 0.000 2.436 95 K HA 0.293 4.613 4.320 0.000 0.000 0.275 95 K C 0.997 177.630 176.600 0.055 0.000 0.999 95 K CA 0.880 57.196 56.287 0.048 0.000 0.980 95 K CB 0.649 33.162 32.500 0.021 0.000 0.919 95 K HN 0.913 nan 8.250 nan 0.000 0.484 96 G N 1.585 110.412 108.800 0.045 0.000 2.234 96 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 96 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 96 G C -0.383 174.542 174.900 0.041 0.000 0.997 96 G CA -0.371 44.753 45.100 0.039 0.000 0.623 96 G HN 0.432 nan 8.290 nan 0.000 0.514 97 L N 2.405 123.659 121.223 0.051 0.000 2.290 97 L HA 0.847 5.187 4.340 0.000 0.000 0.284 97 L C 0.611 177.494 176.870 0.022 0.000 1.078 97 L CA -0.245 54.615 54.840 0.033 0.000 0.815 97 L CB 0.954 43.031 42.059 0.029 0.000 1.162 97 L HN 0.450 nan 8.230 nan 0.000 0.435 98 M N 3.114 122.724 119.600 0.015 0.000 2.631 98 M HA 0.526 5.006 4.480 0.000 0.000 0.288 98 M C -1.506 174.800 176.300 0.010 0.000 1.260 98 M CA -0.795 54.511 55.300 0.011 0.000 0.842 98 M CB 2.237 34.851 32.600 0.023 0.000 1.743 98 M HN 0.583 nan 8.290 nan 0.000 0.461 99 N N 1.947 120.642 118.700 -0.008 0.000 2.446 99 N HA 0.617 5.357 4.740 0.000 0.000 0.265 99 N C -1.332 174.284 175.510 0.178 0.000 0.975 99 N CA -0.745 52.314 53.050 0.016 0.000 0.928 99 N CB 2.257 40.563 38.487 -0.302 0.000 1.160 99 N HN 0.813 nan 8.380 nan 0.000 0.495 100 I N -0.735 119.980 120.570 0.241 0.000 2.354 100 I HA 0.625 4.795 4.170 0.000 0.000 0.292 100 I C 0.216 176.454 176.117 0.203 0.000 0.989 100 I CA -0.884 60.531 61.300 0.191 0.000 1.188 100 I CB 1.465 39.527 38.000 0.104 0.000 1.342 100 I HN 0.522 nan 8.210 nan 0.000 0.457 101 A N 6.475 129.319 122.820 0.040 0.000 2.477 101 A HA 0.468 4.788 4.320 0.000 0.000 0.246 101 A C 0.567 178.091 177.584 -0.099 0.000 1.078 101 A CA -0.107 51.795 52.037 -0.226 0.000 0.770 101 A CB 0.305 18.935 19.000 -0.616 0.000 1.011 101 A HN 0.985 nan 8.150 nan 0.000 0.494 102 L N 0.695 121.904 121.223 -0.024 0.000 2.766 102 L HA 0.519 4.859 4.340 0.000 0.000 0.241 102 L C 0.803 177.764 176.870 0.150 0.000 1.080 102 L CA 0.858 55.751 54.840 0.088 0.000 0.909 102 L CB 0.114 42.333 42.059 0.267 0.000 1.277 102 L HN 0.874 nan 8.230 nan 0.000 0.510 103 A N -0.094 122.808 122.820 0.137 0.000 2.483 103 A HA 0.655 4.975 4.320 0.000 0.000 0.294 103 A C -1.852 175.794 177.584 0.103 0.000 1.077 103 A CA -0.485 51.653 52.037 0.170 0.000 0.633 103 A CB 0.790 19.970 19.000 0.300 0.000 1.318 103 A HN -0.040 nan 8.150 nan 0.000 0.455 104 I N 1.658 122.260 120.570 0.054 0.000 2.404 104 I HA 0.558 4.728 4.170 0.000 0.000 0.293 104 I C 0.578 176.527 176.117 -0.281 0.000 0.992 104 I CA -0.270 60.981 61.300 -0.082 0.000 1.149 104 I CB 2.067 40.039 38.000 -0.045 0.000 1.315 104 I HN 0.855 nan 8.210 nan 0.000 0.446 105 S N 4.601 120.039 115.700 -0.436 0.000 2.874 105 S HA 1.000 5.470 4.470 0.000 0.000 0.318 105 S C -0.581 173.859 174.600 -0.267 0.000 1.109 105 S CA -0.639 57.181 58.200 -0.634 0.000 0.878 105 S CB 2.354 64.850 63.200 -1.172 0.000 1.307 105 S HN 0.812 nan 8.310 nan 0.000 0.592 106 A N -0.396 122.322 122.820 -0.170 0.000 2.557 106 A HA 0.800 5.120 4.320 0.000 0.000 0.292 106 A C -1.719 175.890 177.584 0.040 0.000 1.139 106 A CA -0.703 51.316 52.037 -0.030 0.000 0.665 106 A CB 1.227 20.193 19.000 -0.056 0.000 1.285 106 A HN 0.897 nan 8.150 nan 0.000 0.433 107 Q N 0.071 119.951 119.800 0.133 0.000 2.372 107 Q HA 0.542 4.882 4.340 0.000 0.000 0.273 107 Q C -1.223 174.907 176.000 0.217 0.000 1.078 107 Q CA -0.739 55.162 55.803 0.164 0.000 0.806 107 Q CB 1.730 30.574 28.738 0.178 0.000 1.332 107 Q HN 0.843 nan 8.270 nan 0.000 0.435 108 Q N 1.184 121.084 119.800 0.168 0.000 2.378 108 Q HA 0.578 4.918 4.340 0.000 0.000 0.276 108 Q C -1.366 174.754 176.000 0.200 0.000 1.083 108 Q CA -0.813 55.103 55.803 0.187 0.000 0.856 108 Q CB 1.923 30.708 28.738 0.079 0.000 1.383 108 Q HN 0.420 nan 8.270 nan 0.000 0.458 109 V N 2.129 122.184 119.914 0.236 0.000 2.357 109 V HA 0.342 4.462 4.120 0.000 0.000 0.284 109 V C -0.684 175.549 176.094 0.231 0.000 1.018 109 V CA -0.612 61.847 62.300 0.265 0.000 0.841 109 V CB 0.997 33.049 31.823 0.383 0.000 0.991 109 V HN 0.748 nan 8.190 nan 0.000 0.437 110 N N 3.643 122.426 118.700 0.140 0.000 2.466 110 N HA 0.787 5.527 4.740 0.000 0.000 0.294 110 N C -1.317 174.252 175.510 0.099 0.000 1.129 110 N CA -0.553 52.500 53.050 0.004 0.000 0.931 110 N CB 1.728 40.187 38.487 -0.047 0.000 1.193 110 N HN 0.719 nan 8.380 nan 0.000 0.500 111 Y N -1.714 118.608 120.300 0.038 0.000 2.597 111 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 111 Y C -1.393 174.435 175.900 -0.121 0.000 1.097 111 Y CA -1.387 56.705 58.100 -0.014 0.000 1.037 111 Y CB 0.991 39.408 38.460 -0.071 0.000 1.305 111 Y HN 0.301 nan 8.280 nan 0.000 0.463 112 N N 2.286 121.014 118.700 0.047 0.000 2.699 112 N HA 0.375 5.115 4.740 0.000 0.000 0.232 112 N C -1.843 173.605 175.510 -0.102 0.000 1.027 112 N CA -0.297 52.727 53.050 -0.043 0.000 0.920 112 N CB 0.210 38.681 38.487 -0.027 0.000 1.148 112 N HN 0.809 nan 8.380 nan 0.000 0.509 113 L N 4.808 125.980 121.223 -0.084 0.000 2.470 113 L HA 0.407 4.747 4.340 0.000 0.000 0.253 113 L C -2.094 174.722 176.870 -0.089 0.000 1.163 113 L CA -1.520 53.220 54.840 -0.167 0.000 0.932 113 L CB 1.817 43.685 42.059 -0.318 0.000 1.213 113 L HN 0.255 nan 8.230 nan 0.000 0.485 114 P HA 0.098 nan 4.420 nan 0.000 0.265 114 P C 0.871 178.139 177.300 -0.052 0.000 1.193 114 P CA 0.858 63.923 63.100 -0.058 0.000 0.765 114 P CB 1.445 33.116 31.700 -0.048 0.000 0.823 115 G N 1.590 110.362 108.800 -0.046 0.000 2.234 115 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 115 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 115 G C -0.035 174.842 174.900 -0.038 0.000 0.997 115 G CA -0.071 45.005 45.100 -0.039 0.000 0.623 115 G HN 0.543 nan 8.290 nan 0.000 0.514 116 V N 2.722 122.612 119.914 -0.041 0.000 2.322 116 V HA 0.409 4.529 4.120 0.000 0.000 0.258 116 V C 1.574 177.652 176.094 -0.026 0.000 1.074 116 V CA 0.811 63.093 62.300 -0.031 0.000 0.909 116 V CB 0.858 32.658 31.823 -0.039 0.000 1.090 116 V HN 0.329 nan 8.190 nan 0.000 0.486 117 S N 3.222 118.897 115.700 -0.042 0.000 2.382 117 S HA -0.096 4.374 4.470 0.000 0.000 0.228 117 S C 0.869 175.406 174.600 -0.106 0.000 1.027 117 S CA 0.882 59.039 58.200 -0.071 0.000 0.991 117 S CB -0.001 63.165 63.200 -0.057 0.000 0.823 117 S HN 0.864 nan 8.310 nan 0.000 0.469 118 E N 0.747 120.915 120.200 -0.053 0.000 2.422 118 E HA 0.113 4.463 4.350 0.000 0.000 0.260 118 E C -0.396 176.205 176.600 0.003 0.000 1.108 118 E CA 0.281 56.660 56.400 -0.034 0.000 0.943 118 E CB 0.163 29.873 29.700 0.017 0.000 0.961 118 E HN 0.403 nan 8.360 nan 0.000 0.443 119 H N 1.096 120.230 119.070 0.107 0.000 2.872 119 H HA 0.169 4.726 4.556 0.000 0.000 0.273 119 H C -0.295 175.133 175.328 0.168 0.000 1.205 119 H CA -0.469 55.678 56.048 0.165 0.000 1.342 119 H CB -0.022 29.812 29.762 0.120 0.000 1.469 119 H HN 0.193 nan 8.280 nan 0.000 0.487 120 L N 3.198 124.606 121.223 0.308 0.000 2.506 120 L HA -0.012 4.328 4.340 0.000 0.000 0.281 120 L C 0.457 177.435 176.870 0.180 0.000 1.228 120 L CA 0.512 55.439 54.840 0.145 0.000 0.850 120 L CB 0.297 42.332 42.059 -0.039 0.000 1.110 120 L HN 0.516 nan 8.230 nan 0.000 0.496 121 K N 4.604 125.044 120.400 0.066 0.000 2.183 121 K HA 0.680 5.000 4.320 0.000 0.000 0.274 121 K C -0.867 175.823 176.600 0.151 0.000 1.009 121 K CA -0.448 55.861 56.287 0.036 0.000 0.888 121 K CB 1.385 33.614 32.500 -0.453 0.000 1.078 121 K HN 0.397 nan 8.250 nan 0.000 0.459 122 L N 2.034 123.471 121.223 0.357 0.000 2.409 122 L HA 0.456 4.796 4.340 0.000 0.000 0.255 122 L C -0.637 176.485 176.870 0.420 0.000 1.027 122 L CA -1.122 53.922 54.840 0.341 0.000 0.834 122 L CB 2.149 44.390 42.059 0.303 0.000 1.426 122 L HN 0.753 nan 8.230 nan 0.000 0.411 123 N N -1.065 117.808 118.700 0.288 0.000 3.102 123 N HA 0.371 5.111 4.740 0.000 0.000 0.299 123 N C 0.426 175.954 175.510 0.030 0.000 1.482 123 N CA -0.283 52.880 53.050 0.187 0.000 0.785 123 N CB 0.754 39.291 38.487 0.084 0.000 1.680 123 N HN 0.495 nan 8.380 nan 0.000 0.594 124 G N -0.432 108.162 108.800 -0.343 0.000 2.422 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 124 G C 1.252 175.945 174.900 -0.344 0.000 1.140 124 G CA 0.889 45.588 45.100 -0.668 0.000 0.775 124 G HN 0.586 nan 8.290 nan 0.000 0.545 125 K N -0.048 120.228 120.400 -0.207 0.000 2.025 125 K HA 0.030 4.350 4.320 0.000 0.000 0.207 125 K C 2.563 179.136 176.600 -0.044 0.000 1.049 125 K CA 0.889 57.112 56.287 -0.106 0.000 0.933 125 K CB -0.336 32.126 32.500 -0.064 0.000 0.714 125 K HN 0.152 nan 8.250 nan 0.000 0.438 126 V N 0.832 120.738 119.914 -0.012 0.000 2.453 126 V HA -0.170 3.950 4.120 0.000 0.000 0.247 126 V C 2.085 178.195 176.094 0.027 0.000 1.048 126 V CA 1.378 63.685 62.300 0.012 0.000 1.049 126 V CB -0.340 31.505 31.823 0.036 0.000 0.672 126 V HN 0.250 nan 8.190 nan 0.000 0.457 127 L N 0.109 121.363 121.223 0.051 0.000 2.093 127 L HA -0.085 4.255 4.340 0.000 0.000 0.208 127 L C 2.681 179.637 176.870 0.142 0.000 1.085 127 L CA 1.393 56.326 54.840 0.154 0.000 0.755 127 L CB -0.669 41.507 42.059 0.194 0.000 0.904 127 L HN 0.335 nan 8.230 nan 0.000 0.435 128 A N -0.041 122.759 122.820 -0.032 0.000 1.902 128 A HA -0.155 4.165 4.320 0.000 0.000 0.217 128 A C 2.528 180.246 177.584 0.224 0.000 1.181 128 A CA 1.613 53.665 52.037 0.025 0.000 0.623 128 A CB -0.689 18.323 19.000 0.019 0.000 0.818 128 A HN 0.383 nan 8.150 nan 0.000 0.443 129 A N -0.542 122.352 122.820 0.123 0.000 1.902 129 A HA -0.137 4.183 4.320 0.000 0.000 0.217 129 A C 2.248 179.885 177.584 0.089 0.000 1.181 129 A CA 1.872 53.968 52.037 0.099 0.000 0.623 129 A CB -0.535 18.485 19.000 0.033 0.000 0.818 129 A HN 0.537 nan 8.150 nan 0.000 0.443 130 M N -2.281 117.355 119.600 0.060 0.000 2.086 130 M HA -0.142 4.338 4.480 0.000 0.000 0.261 130 M C 1.938 178.231 176.300 -0.012 0.000 1.067 130 M CA 1.591 56.863 55.300 -0.046 0.000 1.116 130 M CB -0.423 32.101 32.600 -0.126 0.000 1.348 130 M HN 0.519 nan 8.290 nan 0.000 0.407 131 Y N 0.086 120.513 120.300 0.212 0.000 2.571 131 Y HA -0.104 4.446 4.550 0.000 0.000 0.294 131 Y C 2.034 178.196 175.900 0.437 0.000 1.141 131 Y CA 0.954 59.283 58.100 0.382 0.000 1.308 131 Y CB -0.149 38.608 38.460 0.495 0.000 1.002 131 Y HN 0.322 nan 8.280 nan 0.000 0.551 132 Q N -1.293 118.759 119.800 0.419 0.000 2.356 132 Q HA 0.197 4.537 4.340 0.000 0.000 0.205 132 Q C 1.575 177.667 176.000 0.154 0.000 0.901 132 Q CA 0.515 56.492 55.803 0.291 0.000 0.938 132 Q CB 0.716 29.603 28.738 0.249 0.000 1.081 132 Q HN 0.524 nan 8.270 nan 0.000 0.517 133 G N 1.137 110.004 108.800 0.111 0.000 2.176 133 G HA2 -0.334 3.626 3.960 0.000 0.000 0.253 133 G HA3 -0.334 3.626 3.960 0.000 0.000 0.253 133 G C 0.958 175.872 174.900 0.023 0.000 0.979 133 G CA 0.821 45.950 45.100 0.048 0.000 0.641 133 G HN 0.456 nan 8.290 nan 0.000 0.530 134 T N -2.081 112.491 114.554 0.030 0.000 3.043 134 T HA 0.453 4.803 4.350 0.000 0.000 0.263 134 T C 0.850 175.540 174.700 -0.018 0.000 1.094 134 T CA 0.966 63.073 62.100 0.011 0.000 1.127 134 T CB 0.359 69.241 68.868 0.024 0.000 0.905 134 T HN 0.261 nan 8.240 nan 0.000 0.490 135 I N 2.083 122.627 120.570 -0.042 0.000 2.328 135 I HA 0.407 4.577 4.170 0.000 0.000 0.287 135 I C 0.770 176.814 176.117 -0.123 0.000 1.012 135 I CA -1.197 60.047 61.300 -0.093 0.000 1.195 135 I CB 1.659 39.573 38.000 -0.143 0.000 1.350 135 I HN 0.100 nan 8.210 nan 0.000 0.464 136 K N 2.751 123.091 120.400 -0.100 0.000 2.354 136 K HA 0.188 4.508 4.320 0.000 0.000 0.194 136 K C 0.304 176.844 176.600 -0.101 0.000 1.038 136 K CA 0.284 56.518 56.287 -0.089 0.000 1.052 136 K CB 0.434 32.909 32.500 -0.041 0.000 0.861 136 K HN 0.712 nan 8.250 nan 0.000 0.535 137 T N -3.780 110.702 114.554 -0.120 0.000 2.903 137 T HA 0.239 4.589 4.350 0.000 0.000 0.299 137 T C -0.296 174.326 174.700 -0.130 0.000 1.093 137 T CA -0.906 61.152 62.100 -0.069 0.000 1.002 137 T CB 0.952 69.823 68.868 0.005 0.000 1.127 137 T HN 0.172 nan 8.240 nan 0.000 0.488 138 W N 1.040 122.325 121.300 -0.025 0.000 2.825 138 W HA 0.104 4.764 4.660 0.000 0.000 0.243 138 W C 1.187 177.682 176.519 -0.040 0.000 1.293 138 W CA 0.599 57.918 57.345 -0.042 0.000 1.403 138 W CB 0.142 29.568 29.460 -0.056 0.000 1.134 138 W HN 0.864 nan 8.180 nan 0.000 0.666 139 D N -1.390 119.088 120.400 0.130 0.000 2.424 139 D HA -0.047 4.593 4.640 0.000 0.000 0.220 139 D C 0.175 176.492 176.300 0.028 0.000 1.150 139 D CA -0.125 53.923 54.000 0.079 0.000 0.831 139 D CB -0.799 40.041 40.800 0.066 0.000 0.981 139 D HN -0.001 nan 8.370 nan 0.000 0.500 140 D N 1.200 121.597 120.400 -0.006 0.000 2.472 140 D HA -0.039 4.601 4.640 0.000 0.000 0.237 140 D C -1.325 174.966 176.300 -0.014 0.000 1.141 140 D CA -1.144 52.840 54.000 -0.027 0.000 0.875 140 D CB 1.817 42.575 40.800 -0.070 0.000 1.192 140 D HN -0.117 nan 8.370 nan 0.000 0.450 141 P HA -0.181 nan 4.420 nan 0.000 0.216 141 P C 1.131 178.429 177.300 -0.004 0.000 1.154 141 P CA 1.579 64.677 63.100 -0.004 0.000 0.865 141 P CB 0.148 31.847 31.700 -0.003 0.000 0.789 142 Q N -1.303 118.491 119.800 -0.011 0.000 2.226 142 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 142 Q C 2.029 178.027 176.000 -0.003 0.000 0.975 142 Q CA 1.011 56.811 55.803 -0.006 0.000 0.866 142 Q CB -0.389 28.343 28.738 -0.012 0.000 0.915 142 Q HN 0.358 nan 8.270 nan 0.000 0.440 143 I N -0.310 120.252 120.570 -0.012 0.000 2.494 143 I HA -0.104 4.066 4.170 0.000 0.000 0.250 143 I C 2.285 178.410 176.117 0.012 0.000 1.112 143 I CA 0.549 61.851 61.300 0.003 0.000 1.438 143 I CB -0.283 37.721 38.000 0.007 0.000 1.111 143 I HN 0.083 nan 8.210 nan 0.000 0.431 144 A N 1.062 123.888 122.820 0.011 0.000 1.972 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.511 180.093 177.584 -0.003 0.000 1.169 144 A CA 1.685 53.727 52.037 0.009 0.000 0.635 144 A CB -0.628 18.379 19.000 0.011 0.000 0.810 144 A HN 0.412 nan 8.150 nan 0.000 0.446 145 A N -0.425 122.394 122.820 -0.002 0.000 1.972 145 A HA 0.014 4.335 4.320 0.000 0.000 0.219 145 A C 2.007 179.578 177.584 -0.020 0.000 1.169 145 A CA 1.401 53.436 52.037 -0.005 0.000 0.635 145 A CB -0.440 18.563 19.000 0.005 0.000 0.810 145 A HN 0.476 nan 8.150 nan 0.000 0.446 146 L N -0.727 120.476 121.223 -0.032 0.000 2.509 146 L HA 0.078 4.418 4.340 0.000 0.000 0.222 146 L C 0.075 176.864 176.870 -0.136 0.000 1.123 146 L CA 0.240 55.022 54.840 -0.097 0.000 0.856 146 L CB -0.052 41.956 42.059 -0.085 0.000 0.985 146 L HN 0.328 nan 8.230 nan 0.000 0.456 147 N N 0.111 118.769 118.700 -0.069 0.000 2.723 147 N HA 0.257 4.997 4.740 0.000 0.000 0.290 147 N C -2.553 172.939 175.510 -0.031 0.000 1.882 147 N CA -0.978 52.038 53.050 -0.057 0.000 0.851 147 N CB 1.012 39.482 38.487 -0.028 0.000 1.234 147 N HN -0.067 nan 8.380 nan 0.000 0.491 148 P HA 0.086 nan 4.420 nan 0.000 0.265 148 P C 1.122 178.414 177.300 -0.012 0.000 1.193 148 P CA 0.843 63.932 63.100 -0.018 0.000 0.765 148 P CB 0.637 32.326 31.700 -0.019 0.000 0.823 149 G N 1.017 109.813 108.800 -0.006 0.000 2.253 149 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 149 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 149 G C 0.129 175.027 174.900 -0.003 0.000 0.998 149 G CA -0.002 45.096 45.100 -0.004 0.000 0.621 149 G HN 0.552 nan 8.290 nan 0.000 0.524 150 V N 2.284 122.196 119.914 -0.003 0.000 2.583 150 V HA 0.337 4.457 4.120 0.000 0.000 0.287 150 V C 0.151 176.246 176.094 0.003 0.000 1.051 150 V CA -0.796 61.503 62.300 -0.002 0.000 1.010 150 V CB 1.478 33.300 31.823 -0.002 0.000 0.988 150 V HN 0.357 nan 8.190 nan 0.000 0.478 151 N N 5.750 124.451 118.700 0.000 0.000 2.482 151 N HA 0.285 5.025 4.740 0.000 0.000 0.242 151 N C -0.632 174.882 175.510 0.007 0.000 1.100 151 N CA -0.065 52.987 53.050 0.004 0.000 0.946 151 N CB 0.842 39.329 38.487 0.000 0.000 1.227 151 N HN 0.515 nan 8.380 nan 0.000 0.508 152 L N 3.919 125.155 121.223 0.022 0.000 2.290 152 L HA 0.357 4.697 4.340 0.000 0.000 0.284 152 L C -1.472 175.430 176.870 0.052 0.000 1.078 152 L CA -1.543 53.323 54.840 0.043 0.000 0.815 152 L CB 0.567 42.674 42.059 0.080 0.000 1.162 152 L HN 0.204 nan 8.230 nan 0.000 0.435 153 P HA 0.081 nan 4.420 nan 0.000 0.274 153 P C 0.409 177.768 177.300 0.098 0.000 1.246 153 P CA -0.438 62.693 63.100 0.052 0.000 0.795 153 P CB 0.951 32.663 31.700 0.020 0.000 1.006 154 G N 0.098 108.944 108.800 0.077 0.000 3.262 154 G HA2 0.032 3.993 3.960 0.000 0.000 0.228 154 G HA3 0.032 3.993 3.960 0.000 0.000 0.228 154 G C 0.319 175.283 174.900 0.107 0.000 1.197 154 G CA -0.078 45.071 45.100 0.083 0.000 0.819 154 G HN 0.471 nan 8.290 nan 0.000 0.531 155 T N 1.627 116.268 114.554 0.146 0.000 2.946 155 T HA 0.386 4.736 4.350 0.000 0.000 0.311 155 T C 0.847 175.695 174.700 0.247 0.000 1.063 155 T CA 0.183 62.388 62.100 0.174 0.000 1.139 155 T CB 1.279 70.244 68.868 0.161 0.000 0.994 155 T HN 0.380 nan 8.240 nan 0.000 0.547 156 A N 3.214 126.132 122.820 0.163 0.000 2.407 156 A HA 0.481 4.801 4.320 0.000 0.000 0.248 156 A C 0.310 177.989 177.584 0.159 0.000 1.082 156 A CA -0.643 51.459 52.037 0.110 0.000 0.785 156 A CB 0.213 19.250 19.000 0.061 0.000 1.020 156 A HN 0.707 nan 8.150 nan 0.000 0.489 157 V N 2.311 122.229 119.914 0.007 0.000 2.546 157 V HA 0.328 4.448 4.120 0.000 0.000 0.284 157 V C -0.048 176.044 176.094 -0.003 0.000 1.050 157 V CA -0.185 62.090 62.300 -0.042 0.000 0.981 157 V CB 1.346 32.952 31.823 -0.362 0.000 0.990 157 V HN 0.571 nan 8.190 nan 0.000 0.474 158 V N 6.658 126.602 119.914 0.050 0.000 2.340 158 V HA 0.304 4.424 4.120 0.000 0.000 0.277 158 V C -2.339 173.711 176.094 -0.074 0.000 1.017 158 V CA -1.488 60.807 62.300 -0.008 0.000 0.820 158 V CB 1.646 33.485 31.823 0.027 0.000 1.028 158 V HN 0.778 nan 8.190 nan 0.000 0.436 159 P HA 0.273 nan 4.420 nan 0.000 0.277 159 P C -0.391 176.804 177.300 -0.175 0.000 1.354 159 P CA 0.024 62.840 63.100 -0.472 0.000 0.891 159 P CB 0.863 31.972 31.700 -0.984 0.000 1.058 160 L N 5.348 126.532 121.223 -0.066 0.000 2.399 160 L HA 0.434 4.774 4.340 0.000 0.000 0.266 160 L C 1.014 177.814 176.870 -0.117 0.000 1.114 160 L CA -0.529 54.219 54.840 -0.154 0.000 0.804 160 L CB 0.286 42.233 42.059 -0.187 0.000 1.146 160 L HN 0.567 nan 8.230 nan 0.000 0.451 161 H N -0.419 118.498 119.070 -0.256 0.000 2.980 161 H HA 0.536 5.092 4.556 0.000 0.000 0.367 161 H C -1.015 174.153 175.328 -0.266 0.000 1.206 161 H CA -1.259 54.541 56.048 -0.413 0.000 1.126 161 H CB 0.825 29.944 29.762 -1.073 0.000 1.838 161 H HN 0.247 nan 8.280 nan 0.000 0.552 162 R N 0.853 121.395 120.500 0.069 0.000 2.491 162 R HA 0.114 4.454 4.340 0.000 0.000 0.283 162 R C 0.631 177.077 176.300 0.244 0.000 1.072 162 R CA 0.652 56.809 56.100 0.094 0.000 1.048 162 R CB 0.855 31.255 30.300 0.167 0.000 0.983 162 R HN 0.995 nan 8.270 nan 0.000 0.450 163 S N 0.442 116.222 115.700 0.132 0.000 2.458 163 S HA -0.064 4.406 4.470 0.000 0.000 0.223 163 S C 0.543 175.220 174.600 0.129 0.000 1.019 163 S CA 0.025 58.318 58.200 0.155 0.000 0.937 163 S CB 0.023 63.269 63.200 0.077 0.000 0.788 163 S HN 0.688 nan 8.310 nan 0.000 0.511 164 D N 1.534 121.992 120.400 0.097 0.000 2.229 164 D HA 0.400 5.040 4.640 0.000 0.000 0.249 164 D C 0.403 176.766 176.300 0.106 0.000 1.027 164 D CA -0.528 53.519 54.000 0.079 0.000 0.923 164 D CB 0.819 41.643 40.800 0.040 0.000 1.174 164 D HN 0.175 nan 8.370 nan 0.000 0.443 165 G N -0.149 108.703 108.800 0.086 0.000 2.202 165 G HA2 0.334 4.294 3.960 0.000 0.000 0.251 165 G HA3 0.334 4.294 3.960 0.000 0.000 0.251 165 G C -0.049 174.909 174.900 0.097 0.000 1.219 165 G CA -0.041 45.115 45.100 0.093 0.000 0.943 165 G HN 0.503 nan 8.290 nan 0.000 0.465 166 S N 1.256 117.041 115.700 0.143 0.000 2.541 166 S HA 0.619 5.089 4.470 0.000 0.000 0.280 166 S C 1.298 176.001 174.600 0.173 0.000 1.112 166 S CA 0.136 58.426 58.200 0.151 0.000 0.925 166 S CB 1.746 65.061 63.200 0.192 0.000 1.067 166 S HN 0.843 nan 8.310 nan 0.000 0.479 167 G N 1.972 110.852 108.800 0.134 0.000 2.408 167 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 167 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 167 G C 0.912 175.944 174.900 0.219 0.000 1.150 167 G CA 0.751 45.933 45.100 0.138 0.000 0.776 167 G HN 0.822 nan 8.290 nan 0.000 0.542 168 D N 0.244 120.777 120.400 0.222 0.000 2.144 168 D HA -0.092 4.548 4.640 0.000 0.000 0.199 168 D C 2.558 178.993 176.300 0.226 0.000 0.984 168 D CA 1.368 55.527 54.000 0.265 0.000 0.834 168 D CB -0.038 40.960 40.800 0.329 0.000 0.955 168 D HN 0.210 nan 8.370 nan 0.000 0.465 169 T N 0.679 115.409 114.554 0.294 0.000 2.746 169 T HA -0.157 4.194 4.350 0.000 0.000 0.267 169 T C 1.673 176.467 174.700 0.155 0.000 1.039 169 T CA 0.585 62.790 62.100 0.175 0.000 1.142 169 T CB -0.436 68.657 68.868 0.375 0.000 0.866 169 T HN 0.124 nan 8.240 nan 0.000 0.444 170 F N 1.801 121.795 119.950 0.074 0.000 2.069 170 F HA -0.092 4.435 4.527 0.000 0.000 0.298 170 F C 1.963 177.761 175.800 -0.004 0.000 1.113 170 F CA 1.304 59.340 58.000 0.059 0.000 1.214 170 F CB -0.415 38.597 39.000 0.019 0.000 0.978 170 F HN 0.052 nan 8.300 nan 0.000 0.474 171 L N -1.244 120.091 121.223 0.188 0.000 2.017 171 L HA -0.225 4.115 4.340 0.000 0.000 0.208 171 L C 2.438 179.285 176.870 -0.040 0.000 1.073 171 L CA 1.520 56.392 54.840 0.053 0.000 0.745 171 L CB -1.098 41.031 42.059 0.117 0.000 0.894 171 L HN 0.200 nan 8.230 nan 0.000 0.432 172 F N 1.789 121.595 119.950 -0.239 0.000 2.075 172 F HA -0.256 4.272 4.527 0.000 0.000 0.297 172 F C 2.847 178.447 175.800 -0.334 0.000 1.113 172 F CA 2.107 59.898 58.000 -0.350 0.000 1.218 172 F CB -0.626 37.881 39.000 -0.821 0.000 0.984 172 F HN 0.153 nan 8.300 nan 0.000 0.472 173 T N -2.001 112.364 114.554 -0.314 0.000 3.007 173 T HA -0.172 4.178 4.350 0.000 0.000 0.270 173 T C 1.758 176.289 174.700 -0.282 0.000 1.107 173 T CA 1.327 63.222 62.100 -0.342 0.000 1.118 173 T CB -0.446 68.430 68.868 0.015 0.000 0.889 173 T HN 0.470 nan 8.240 nan 0.000 0.506 174 Q N -0.803 118.780 119.800 -0.362 0.000 2.137 174 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 174 Q C 1.955 177.769 176.000 -0.311 0.000 0.960 174 Q CA 0.986 56.502 55.803 -0.478 0.000 0.847 174 Q CB -0.233 28.094 28.738 -0.685 0.000 0.915 174 Q HN 0.671 nan 8.270 nan 0.000 0.448 175 Y N 1.267 121.309 120.300 -0.431 0.000 2.145 175 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 175 Y C 1.864 177.502 175.900 -0.436 0.000 1.145 175 Y CA 1.132 58.994 58.100 -0.397 0.000 1.148 175 Y CB -0.333 37.882 38.460 -0.408 0.000 0.981 175 Y HN 0.026 nan 8.280 nan 0.000 0.507 176 L N -0.411 120.389 121.223 -0.705 0.000 2.046 176 L HA -0.208 4.132 4.340 0.000 0.000 0.208 176 L C 2.603 179.201 176.870 -0.453 0.000 1.077 176 L CA 2.084 56.421 54.840 -0.838 0.000 0.747 176 L CB -1.175 40.029 42.059 -1.424 0.000 0.896 176 L HN 0.160 nan 8.230 nan 0.000 0.432 177 S N -1.030 114.520 115.700 -0.249 0.000 2.383 177 S HA -0.135 4.335 4.470 0.000 0.000 0.227 177 S C 1.890 176.443 174.600 -0.079 0.000 1.026 177 S CA 0.967 59.174 58.200 0.012 0.000 0.981 177 S CB -0.078 63.219 63.200 0.163 0.000 0.818 177 S HN 0.413 nan 8.310 nan 0.000 0.472 178 K N 0.973 121.269 120.400 -0.174 0.000 2.103 178 K HA 0.016 4.336 4.320 0.000 0.000 0.204 178 K C 2.187 178.679 176.600 -0.179 0.000 1.052 178 K CA 0.878 57.074 56.287 -0.152 0.000 0.945 178 K CB -0.095 32.317 32.500 -0.147 0.000 0.722 178 K HN 0.392 nan 8.250 nan 0.000 0.443 179 Q N 0.216 119.836 119.800 -0.301 0.000 2.331 179 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 179 Q C 0.122 176.002 176.000 -0.200 0.000 0.944 179 Q CA 0.731 56.355 55.803 -0.300 0.000 0.892 179 Q CB 0.331 28.759 28.738 -0.516 0.000 0.983 179 Q HN 0.124 nan 8.270 nan 0.000 0.482 180 D N -0.213 120.091 120.400 -0.160 0.000 2.749 180 D HA 0.167 4.807 4.640 0.000 0.000 0.338 180 D C -2.104 174.191 176.300 -0.008 0.000 1.236 180 D CA -2.205 51.756 54.000 -0.065 0.000 0.845 180 D CB 0.920 41.704 40.800 -0.027 0.000 1.080 180 D HN -0.143 nan 8.370 nan 0.000 0.497 181 P HA -0.148 nan 4.420 nan 0.000 0.216 181 P C 1.014 178.316 177.300 0.004 0.000 1.153 181 P CA 1.066 64.164 63.100 -0.004 0.000 0.858 181 P CB 0.368 32.058 31.700 -0.016 0.000 0.789 182 E N -1.230 118.968 120.200 -0.003 0.000 2.435 182 E HA 0.080 4.430 4.350 0.000 0.000 0.195 182 E C 1.631 178.229 176.600 -0.003 0.000 1.029 182 E CA 0.724 57.121 56.400 -0.006 0.000 0.865 182 E CB -0.253 29.442 29.700 -0.008 0.000 0.833 182 E HN 0.292 nan 8.360 nan 0.000 0.510 183 G N -0.008 108.804 108.800 0.019 0.000 2.583 183 G HA2 -0.095 3.866 3.960 0.000 0.000 0.214 183 G HA3 -0.095 3.866 3.960 0.000 0.000 0.214 183 G C 0.993 175.916 174.900 0.040 0.000 2.072 183 G CA -0.089 45.029 45.100 0.030 0.000 0.745 183 G HN 0.225 nan 8.290 nan 0.000 0.762 184 W N 2.291 123.547 121.300 -0.073 0.000 2.325 184 W HA -0.133 4.527 4.660 0.000 0.000 0.299 184 W C 2.271 178.735 176.519 -0.091 0.000 1.215 184 W CA 2.247 59.539 57.345 -0.090 0.000 1.244 184 W CB -0.700 28.689 29.460 -0.119 0.000 1.140 184 W HN 0.325 nan 8.180 nan 0.000 0.523 185 G N 0.639 109.540 108.800 0.169 0.000 2.469 185 G HA2 -0.325 3.636 3.960 0.000 0.000 0.220 185 G HA3 -0.325 3.636 3.960 0.000 0.000 0.220 185 G C 1.661 176.560 174.900 -0.002 0.000 1.136 185 G CA 1.292 46.452 45.100 0.099 0.000 0.759 185 G HN 0.301 nan 8.290 nan 0.000 0.562 186 K N -0.801 119.569 120.400 -0.051 0.000 2.116 186 K HA 0.165 4.485 4.320 0.000 0.000 0.203 186 K C 0.544 177.046 176.600 -0.163 0.000 1.052 186 K CA 0.738 56.972 56.287 -0.088 0.000 0.952 186 K CB 0.174 32.631 32.500 -0.071 0.000 0.729 186 K HN 0.234 nan 8.250 nan 0.000 0.446 187 S N -0.292 115.257 115.700 -0.252 0.000 2.563 187 S HA 0.202 4.672 4.470 0.000 0.000 0.279 187 S C -2.705 171.481 174.600 -0.690 0.000 1.155 187 S CA -1.152 56.825 58.200 -0.373 0.000 0.928 187 S CB 1.649 64.688 63.200 -0.269 0.000 1.107 187 S HN -0.103 nan 8.310 nan 0.000 0.462 188 P HA 0.289 nan 4.420 nan 0.000 0.257 188 P C 1.024 178.038 177.300 -0.477 0.000 1.325 188 P CA 0.805 63.522 63.100 -0.638 0.000 0.850 188 P CB -0.404 30.908 31.700 -0.647 0.000 1.324 189 G N 1.447 109.992 108.800 -0.424 0.000 2.569 189 G HA2 -0.216 3.744 3.960 0.000 0.000 0.259 189 G HA3 -0.216 3.744 3.960 0.000 0.000 0.259 189 G C -0.467 174.462 174.900 0.048 0.000 1.263 189 G CA 0.075 45.092 45.100 -0.138 0.000 0.928 189 G HN 0.418 nan 8.290 nan 0.000 0.572 190 F N -1.471 118.435 119.950 -0.074 0.000 2.654 190 F HA 0.957 5.484 4.527 0.000 0.000 0.334 190 F C 0.574 176.310 175.800 -0.106 0.000 1.078 190 F CA -0.103 57.817 58.000 -0.134 0.000 0.986 190 F CB 1.559 40.364 39.000 -0.326 0.000 1.362 190 F HN 1.990 nan 8.300 nan 0.000 0.498 191 G N -0.457 108.457 108.800 0.190 0.000 2.337 191 G HA2 0.346 4.306 3.960 0.000 0.000 0.298 191 G HA3 0.346 4.306 3.960 0.000 0.000 0.298 191 G C -0.155 175.006 174.900 0.435 0.000 1.335 191 G CA -0.214 45.100 45.100 0.357 0.000 0.875 191 G HN 1.187 nan 8.290 nan 0.000 0.579 192 T N -2.685 112.077 114.554 0.346 0.000 3.023 192 T HA 0.287 4.637 4.350 0.000 0.000 0.266 192 T C 0.910 175.725 174.700 0.191 0.000 1.093 192 T CA 1.702 63.943 62.100 0.236 0.000 1.129 192 T CB 0.111 69.038 68.868 0.098 0.000 0.899 192 T HN 0.665 nan 8.240 nan 0.000 0.491 193 T N 1.633 116.273 114.554 0.144 0.000 2.841 193 T HA 0.668 5.018 4.350 0.000 0.000 0.285 193 T C -1.187 173.547 174.700 0.057 0.000 0.991 193 T CA -0.547 61.624 62.100 0.118 0.000 0.966 193 T CB 2.181 71.096 68.868 0.078 0.000 0.962 193 T HN 0.057 nan 8.240 nan 0.000 0.438 194 V N 2.396 122.329 119.914 0.031 0.000 2.925 194 V HA 0.372 4.492 4.120 0.000 0.000 0.311 194 V C -0.822 175.170 176.094 -0.171 0.000 1.104 194 V CA -1.071 61.141 62.300 -0.146 0.000 0.954 194 V CB 2.423 34.052 31.823 -0.324 0.000 1.022 194 V HN 0.811 nan 8.190 nan 0.000 0.427 195 D N 3.523 123.801 120.400 -0.203 0.000 2.470 195 D HA 0.242 4.882 4.640 0.000 0.000 0.226 195 D C -0.199 175.991 176.300 -0.183 0.000 1.196 195 D CA 0.262 54.183 54.000 -0.133 0.000 0.979 195 D CB 0.148 40.872 40.800 -0.125 0.000 1.059 195 D HN 0.237 nan 8.370 nan 0.000 0.515 196 F N 2.032 121.934 119.950 -0.081 0.000 2.563 196 F HA 0.124 4.651 4.527 0.000 0.000 0.363 196 F C -1.241 174.577 175.800 0.029 0.000 1.123 196 F CA -1.418 56.588 58.000 0.009 0.000 1.307 196 F CB -0.032 38.926 39.000 -0.068 0.000 1.115 196 F HN 0.107 nan 8.300 nan 0.000 0.592 197 P HA 0.061 nan 4.420 nan 0.000 0.264 197 P C -0.939 176.481 177.300 0.200 0.000 1.193 197 P CA -0.092 63.096 63.100 0.145 0.000 0.763 197 P CB 0.536 32.328 31.700 0.154 0.000 0.810 198 A N 3.868 126.764 122.820 0.126 0.000 2.981 198 A HA 0.376 4.696 4.320 0.000 0.000 0.280 198 A C 0.462 178.109 177.584 0.105 0.000 1.743 198 A CA -0.227 51.885 52.037 0.123 0.000 1.430 198 A CB -1.137 17.913 19.000 0.083 0.000 1.085 198 A HN 0.441 nan 8.150 nan 0.000 0.597 199 V N -0.951 119.039 119.914 0.127 0.000 2.994 199 V HA 0.709 4.829 4.120 0.000 0.000 0.318 199 V C -2.855 173.280 176.094 0.069 0.000 1.085 199 V CA -2.891 59.462 62.300 0.088 0.000 0.998 199 V CB 1.064 32.943 31.823 0.093 0.000 1.063 199 V HN 0.400 nan 8.190 nan 0.000 0.447 200 P HA 0.344 nan 4.420 nan 0.000 0.262 200 P C 0.839 178.150 177.300 0.018 0.000 1.199 200 P CA 1.739 64.855 63.100 0.028 0.000 0.763 200 P CB 0.500 32.211 31.700 0.017 0.000 0.790 201 G N 2.820 111.630 108.800 0.016 0.000 2.175 201 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 201 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 201 G C 0.468 175.361 174.900 -0.012 0.000 0.982 201 G CA -0.093 45.003 45.100 -0.006 0.000 0.641 201 G HN 0.815 nan 8.290 nan 0.000 0.527 202 A N 0.923 123.773 122.820 0.051 0.000 2.981 202 A HA 0.661 4.981 4.320 0.000 0.000 0.280 202 A C 0.614 178.224 177.584 0.044 0.000 1.743 202 A CA 0.204 52.322 52.037 0.135 0.000 1.430 202 A CB -0.367 18.801 19.000 0.279 0.000 1.085 202 A HN 0.681 nan 8.150 nan 0.000 0.597 203 L N 1.302 122.407 121.223 -0.197 0.000 2.334 203 L HA 0.642 4.982 4.340 0.000 0.000 0.275 203 L C 0.894 177.348 176.870 -0.694 0.000 1.036 203 L CA -0.633 54.034 54.840 -0.288 0.000 0.807 203 L CB 1.829 43.787 42.059 -0.169 0.000 1.231 203 L HN 0.535 nan 8.230 nan 0.000 0.438 204 G N 1.182 109.711 108.800 -0.451 0.000 2.348 204 G HA2 0.589 4.549 3.960 0.000 0.000 0.312 204 G HA3 0.589 4.549 3.960 0.000 0.000 0.312 204 G C -0.808 173.972 174.900 -0.199 0.000 1.126 204 G CA -0.298 44.569 45.100 -0.388 0.000 0.865 204 G HN 0.483 nan 8.290 nan 0.000 0.474 205 E N 0.611 120.702 120.200 -0.183 0.000 2.256 205 E HA 0.183 4.533 4.350 0.000 0.000 0.267 205 E C -0.867 175.679 176.600 -0.089 0.000 0.892 205 E CA -0.962 55.358 56.400 -0.133 0.000 0.775 205 E CB 2.511 32.108 29.700 -0.170 0.000 1.207 205 E HN 0.546 nan 8.360 nan 0.000 0.420 206 N N 0.520 119.179 118.700 -0.068 0.000 2.434 206 N HA 0.396 5.136 4.740 0.000 0.000 0.272 206 N C 0.105 175.568 175.510 -0.079 0.000 1.040 206 N CA 0.696 53.715 53.050 -0.051 0.000 0.956 206 N CB 0.768 39.234 38.487 -0.034 0.000 1.108 206 N HN 0.675 nan 8.380 nan 0.000 0.481 207 G N 2.838 111.590 108.800 -0.081 0.000 2.916 207 G HA2 -0.317 3.643 3.960 0.000 0.000 0.533 207 G HA3 -0.317 3.643 3.960 0.000 0.000 0.533 207 G C 0.557 175.321 174.900 -0.228 0.000 1.516 207 G CA -0.227 44.798 45.100 -0.125 0.000 0.944 207 G HN 0.704 nan 8.290 nan 0.000 0.555 208 N N 0.671 119.135 118.700 -0.394 0.000 2.166 208 N HA -0.143 4.597 4.740 0.000 0.000 0.186 208 N C 2.573 177.759 175.510 -0.540 0.000 1.019 208 N CA 2.097 54.740 53.050 -0.677 0.000 0.856 208 N CB -0.550 37.036 38.487 -1.502 0.000 0.993 208 N HN 0.885 nan 8.380 nan 0.000 0.426 209 G N 0.466 109.063 108.800 -0.339 0.000 2.446 209 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 209 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 209 G C 1.591 176.456 174.900 -0.057 0.000 1.168 209 G CA 1.168 46.257 45.100 -0.019 0.000 0.771 209 G HN 0.417 nan 8.290 nan 0.000 0.551 210 G N 0.354 109.099 108.800 -0.093 0.000 2.450 210 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 210 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 210 G C 1.828 176.657 174.900 -0.120 0.000 1.130 210 G CA 1.140 46.187 45.100 -0.089 0.000 0.760 210 G HN 0.291 nan 8.290 nan 0.000 0.557 211 M N 0.258 119.754 119.600 -0.174 0.000 2.132 211 M HA 0.007 4.487 4.480 0.000 0.000 0.263 211 M C 2.784 179.003 176.300 -0.136 0.000 1.065 211 M CA 0.723 55.901 55.300 -0.203 0.000 1.122 211 M CB -0.994 31.427 32.600 -0.298 0.000 1.365 211 M HN 0.122 nan 8.290 nan 0.000 0.411 212 V N 0.218 120.073 119.914 -0.098 0.000 2.237 212 V HA -0.270 3.850 4.120 0.000 0.000 0.245 212 V C 2.453 178.529 176.094 -0.030 0.000 1.046 212 V CA 2.284 64.564 62.300 -0.034 0.000 1.007 212 V CB -1.232 30.617 31.823 0.044 0.000 0.638 212 V HN 0.454 nan 8.190 nan 0.000 0.445 213 T N 0.262 114.802 114.554 -0.024 0.000 2.684 213 T HA -0.162 4.188 4.350 0.000 0.000 0.267 213 T C 1.858 176.535 174.700 -0.037 0.000 1.036 213 T CA 1.718 63.805 62.100 -0.022 0.000 1.148 213 T CB -0.744 68.114 68.868 -0.017 0.000 0.863 213 T HN 0.647 nan 8.240 nan 0.000 0.436 214 G N -0.188 108.577 108.800 -0.059 0.000 2.421 214 G HA2 -0.252 3.709 3.960 0.000 0.000 0.216 214 G HA3 -0.252 3.709 3.960 0.000 0.000 0.216 214 G C 1.990 176.858 174.900 -0.054 0.000 1.171 214 G CA 0.995 46.056 45.100 -0.065 0.000 0.775 214 G HN 0.572 nan 8.290 nan 0.000 0.543 215 C N 0.871 120.137 119.300 -0.057 0.000 2.429 215 C HA 0.226 4.686 4.460 0.000 0.000 0.277 215 C C 3.442 178.416 174.990 -0.027 0.000 1.262 215 C CA 1.456 60.453 59.018 -0.035 0.000 1.733 215 C CB -0.967 26.750 27.740 -0.039 0.000 2.010 215 C HN 0.520 nan 8.230 nan 0.000 0.483 216 A N -0.673 122.128 122.820 -0.031 0.000 2.066 216 A HA -0.130 4.190 4.320 0.000 0.000 0.218 216 A C 2.050 179.620 177.584 -0.024 0.000 1.157 216 A CA 1.583 53.602 52.037 -0.029 0.000 0.670 216 A CB -0.662 18.323 19.000 -0.025 0.000 0.804 216 A HN 0.783 nan 8.150 nan 0.000 0.453 217 E N -0.706 119.481 120.200 -0.023 0.000 2.051 217 E HA -0.116 4.234 4.350 0.000 0.000 0.192 217 E C 0.519 177.111 176.600 -0.014 0.000 0.991 217 E CA 1.379 57.768 56.400 -0.019 0.000 0.799 217 E CB 0.055 29.742 29.700 -0.022 0.000 0.748 217 E HN 0.438 nan 8.360 nan 0.000 0.449 218 T N 0.378 114.926 114.554 -0.011 0.000 2.928 218 T HA 0.361 4.711 4.350 0.000 0.000 0.296 218 T C -2.892 171.811 174.700 0.005 0.000 1.000 218 T CA -2.471 59.628 62.100 -0.002 0.000 0.989 218 T CB 1.568 70.437 68.868 0.002 0.000 1.005 218 T HN -0.208 nan 8.240 nan 0.000 0.442 219 P HA 0.323 nan 4.420 nan 0.000 0.265 219 P C 0.950 178.264 177.300 0.024 0.000 1.193 219 P CA 1.206 64.299 63.100 -0.012 0.000 0.765 219 P CB 0.481 32.169 31.700 -0.020 0.000 0.823 220 G N 1.099 109.909 108.800 0.017 0.000 2.213 220 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 220 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 220 G C 0.294 175.404 174.900 0.350 0.000 0.992 220 G CA -0.346 44.873 45.100 0.197 0.000 0.632 220 G HN 0.644 nan 8.290 nan 0.000 0.511 221 C N 0.917 120.326 119.300 0.182 0.000 2.652 221 C HA 0.608 5.068 4.460 0.000 0.000 0.412 221 C C 0.933 176.085 174.990 0.271 0.000 1.294 221 C CA -0.028 59.090 59.018 0.167 0.000 2.127 221 C CB 0.886 28.663 27.740 0.062 0.000 2.691 221 C HN 0.511 nan 8.230 nan 0.000 0.615 222 V N 2.083 122.138 119.914 0.236 0.000 2.709 222 V HA 0.884 5.004 4.120 0.000 0.000 0.308 222 V C -0.044 176.151 176.094 0.167 0.000 1.062 222 V CA -0.357 62.132 62.300 0.314 0.000 0.901 222 V CB 1.504 33.533 31.823 0.342 0.000 1.003 222 V HN 1.146 nan 8.190 nan 0.000 0.425 223 A N 3.313 126.207 122.820 0.124 0.000 2.547 223 A HA 0.818 5.138 4.320 0.000 0.000 0.297 223 A C -1.373 176.138 177.584 -0.121 0.000 1.056 223 A CA -0.682 51.302 52.037 -0.087 0.000 0.688 223 A CB 1.441 20.340 19.000 -0.168 0.000 1.282 223 A HN 1.205 nan 8.150 nan 0.000 0.400 224 Y N 0.612 120.731 120.300 -0.303 0.000 2.327 224 Y HA 0.816 5.366 4.550 0.000 0.000 0.336 224 Y C -0.503 175.305 175.900 -0.153 0.000 1.035 224 Y CA -1.187 56.720 58.100 -0.323 0.000 1.165 224 Y CB 0.368 38.367 38.460 -0.769 0.000 1.181 224 Y HN 0.427 nan 8.280 nan 0.000 0.494 225 I N 3.326 123.915 120.570 0.031 0.000 2.619 225 I HA 0.462 4.633 4.170 0.000 0.000 0.292 225 I C 0.534 176.704 176.117 0.088 0.000 1.100 225 I CA -1.342 59.952 61.300 -0.010 0.000 1.043 225 I CB 2.322 40.303 38.000 -0.031 0.000 1.239 225 I HN 0.987 nan 8.210 nan 0.000 0.420 226 G N 3.371 112.225 108.800 0.089 0.000 2.491 226 G HA2 0.159 4.119 3.960 0.000 0.000 0.238 226 G HA3 0.159 4.119 3.960 0.000 0.000 0.238 226 G C 0.724 175.790 174.900 0.277 0.000 1.277 226 G CA -0.165 45.049 45.100 0.191 0.000 0.851 226 G HN 0.723 nan 8.290 nan 0.000 0.573 227 I N 1.696 122.414 120.570 0.246 0.000 2.423 227 I HA -0.194 3.976 4.170 0.000 0.000 0.254 227 I C 2.702 179.049 176.117 0.384 0.000 1.151 227 I CA 1.997 63.448 61.300 0.251 0.000 1.421 227 I CB 0.057 38.170 38.000 0.187 0.000 1.079 227 I HN 0.500 nan 8.210 nan 0.000 0.431 228 S N -0.948 115.033 115.700 0.468 0.000 2.603 228 S HA -0.007 4.463 4.470 0.000 0.000 0.229 228 S C 1.215 175.856 174.600 0.068 0.000 0.972 228 S CA 0.405 58.766 58.200 0.268 0.000 0.935 228 S CB -0.725 62.604 63.200 0.215 0.000 0.769 228 S HN 0.399 nan 8.310 nan 0.000 0.536 229 F N 0.278 120.310 119.950 0.137 0.000 2.688 229 F HA 0.466 4.993 4.527 0.000 0.000 0.310 229 F C 1.292 177.133 175.800 0.069 0.000 1.098 229 F CA -0.895 57.158 58.000 0.087 0.000 1.228 229 F CB 0.144 39.185 39.000 0.068 0.000 1.042 229 F HN 0.172 nan 8.300 nan 0.000 0.557 230 L N 0.536 121.888 121.223 0.216 0.000 2.012 230 L HA -0.205 4.135 4.340 0.000 0.000 0.210 230 L C 1.883 178.798 176.870 0.075 0.000 1.073 230 L CA 2.110 57.012 54.840 0.103 0.000 0.748 230 L CB -0.652 41.402 42.059 -0.008 0.000 0.891 230 L HN -0.019 nan 8.230 nan 0.000 0.431 231 D N -0.810 119.654 120.400 0.107 0.000 2.104 231 D HA -0.229 4.411 4.640 0.000 0.000 0.194 231 D C 2.203 178.525 176.300 0.037 0.000 0.994 231 D CA 1.473 55.515 54.000 0.070 0.000 0.830 231 D CB -0.194 40.650 40.800 0.073 0.000 0.959 231 D HN 0.455 nan 8.370 nan 0.000 0.452 232 Q N 0.534 120.359 119.800 0.041 0.000 2.050 232 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 232 Q C 2.216 178.246 176.000 0.051 0.000 0.980 232 Q CA 1.769 57.600 55.803 0.047 0.000 0.840 232 Q CB -0.334 28.456 28.738 0.087 0.000 0.898 232 Q HN 0.287 nan 8.270 nan 0.000 0.424 233 A N 0.008 122.869 122.820 0.068 0.000 1.883 233 A HA -0.247 4.073 4.320 0.000 0.000 0.217 233 A C 2.265 179.842 177.584 -0.011 0.000 1.186 233 A CA 1.986 54.041 52.037 0.029 0.000 0.624 233 A CB -0.811 18.207 19.000 0.029 0.000 0.822 233 A HN 0.325 nan 8.150 nan 0.000 0.444 234 S N -0.361 115.334 115.700 -0.008 0.000 2.356 234 S HA -0.222 4.248 4.470 0.000 0.000 0.223 234 S C 2.064 176.650 174.600 -0.024 0.000 1.032 234 S CA 1.581 59.766 58.200 -0.025 0.000 1.005 234 S CB -0.405 62.787 63.200 -0.013 0.000 0.867 234 S HN 0.698 nan 8.310 nan 0.000 0.449 235 Q N 0.201 119.995 119.800 -0.009 0.000 2.234 235 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 235 Q C 1.740 177.731 176.000 -0.015 0.000 0.980 235 Q CA 0.784 56.581 55.803 -0.010 0.000 0.869 235 Q CB -0.049 28.687 28.738 -0.003 0.000 0.912 235 Q HN 0.176 nan 8.270 nan 0.000 0.436 236 R N -0.765 119.726 120.500 -0.015 0.000 2.313 236 R HA 0.059 4.399 4.340 0.000 0.000 0.199 236 R C 0.973 177.251 176.300 -0.037 0.000 0.958 236 R CA 0.740 56.828 56.100 -0.021 0.000 1.047 236 R CB 0.120 30.412 30.300 -0.015 0.000 0.955 236 R HN 0.412 nan 8.270 nan 0.000 0.481 237 G N 1.069 109.840 108.800 -0.048 0.000 2.137 237 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 237 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 237 G C 0.026 174.866 174.900 -0.101 0.000 1.002 237 G CA -0.065 44.996 45.100 -0.066 0.000 0.702 237 G HN 0.213 nan 8.290 nan 0.000 0.515 238 L N 0.518 121.671 121.223 -0.116 0.000 2.395 238 L HA 0.611 4.951 4.340 0.000 0.000 0.269 238 L C 1.472 178.159 176.870 -0.304 0.000 1.133 238 L CA -0.222 54.504 54.840 -0.191 0.000 0.812 238 L CB 0.833 42.801 42.059 -0.152 0.000 1.125 238 L HN 0.214 nan 8.230 nan 0.000 0.452 239 G N 1.027 109.468 108.800 -0.599 0.000 2.537 239 G HA2 0.308 4.269 3.960 0.000 0.000 0.273 239 G HA3 0.308 4.269 3.960 0.000 0.000 0.273 239 G C -0.902 173.522 174.900 -0.793 0.000 1.189 239 G CA -0.249 44.342 45.100 -0.848 0.000 0.881 239 G HN 0.686 nan 8.290 nan 0.000 0.535 240 E N -0.114 119.907 120.200 -0.297 0.000 2.241 240 E HA 0.523 4.874 4.350 0.000 0.000 0.263 240 E C -0.135 176.654 176.600 0.314 0.000 0.882 240 E CA -0.835 55.576 56.400 0.020 0.000 0.769 240 E CB 1.563 31.323 29.700 0.100 0.000 1.185 240 E HN 0.637 nan 8.360 nan 0.000 0.415 241 A N 4.003 127.058 122.820 0.392 0.000 2.351 241 A HA 0.269 4.589 4.320 0.000 0.000 0.257 241 A C -0.176 177.600 177.584 0.320 0.000 1.087 241 A CA -0.281 52.038 52.037 0.469 0.000 0.798 241 A CB 0.654 19.956 19.000 0.503 0.000 1.033 241 A HN 0.712 nan 8.150 nan 0.000 0.488 242 Q N 0.653 120.641 119.800 0.315 0.000 2.303 242 Q HA 0.496 4.836 4.340 0.000 0.000 0.257 242 Q C -1.156 175.072 176.000 0.379 0.000 0.941 242 Q CA -0.075 55.905 55.803 0.295 0.000 0.931 242 Q CB 1.357 30.263 28.738 0.280 0.000 1.215 242 Q HN 0.639 nan 8.270 nan 0.000 0.437 243 L N 1.510 122.900 121.223 0.279 0.000 2.309 243 L HA 0.528 4.868 4.340 0.000 0.000 0.282 243 L C 0.654 177.505 176.870 -0.030 0.000 1.036 243 L CA -0.849 54.086 54.840 0.158 0.000 0.806 243 L CB 1.437 43.430 42.059 -0.110 0.000 1.220 243 L HN 0.663 nan 8.230 nan 0.000 0.429 244 G N 1.573 110.256 108.800 -0.195 0.000 2.403 244 G HA2 0.270 4.230 3.960 0.000 0.000 0.259 244 G HA3 0.270 4.230 3.960 0.000 0.000 0.259 244 G C -0.262 174.427 174.900 -0.351 0.000 1.244 244 G CA -0.417 44.195 45.100 -0.813 0.000 0.849 244 G HN 0.754 nan 8.290 nan 0.000 0.532 245 N N -0.716 117.778 118.700 -0.343 0.000 2.530 245 N HA 0.254 4.994 4.740 0.000 0.000 0.283 245 N C 1.362 176.778 175.510 -0.158 0.000 1.238 245 N CA -0.179 52.766 53.050 -0.175 0.000 0.971 245 N CB 0.833 39.238 38.487 -0.137 0.000 1.195 245 N HN 0.308 nan 8.380 nan 0.000 0.583 246 S N -1.739 113.904 115.700 -0.095 0.000 2.507 246 S HA -0.049 4.421 4.470 0.000 0.000 0.235 246 S C 0.915 175.469 174.600 -0.076 0.000 0.988 246 S CA 0.415 58.566 58.200 -0.083 0.000 0.944 246 S CB -0.626 62.541 63.200 -0.055 0.000 0.762 246 S HN 0.498 nan 8.310 nan 0.000 0.526 247 S N 0.637 116.291 115.700 -0.078 0.000 2.631 247 S HA 0.459 4.929 4.470 0.000 0.000 0.217 247 S C 1.450 176.015 174.600 -0.058 0.000 0.958 247 S CA 0.288 58.455 58.200 -0.056 0.000 0.920 247 S CB -0.074 63.100 63.200 -0.042 0.000 0.776 247 S HN 0.988 nan 8.310 nan 0.000 0.517 248 G N 1.697 110.434 108.800 -0.105 0.000 2.179 248 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 248 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 248 G C -0.113 174.724 174.900 -0.106 0.000 0.977 248 G CA -0.255 44.789 45.100 -0.094 0.000 0.641 248 G HN 0.473 nan 8.290 nan 0.000 0.533 249 N N -0.325 118.289 118.700 -0.144 0.000 2.508 249 N HA 0.697 5.437 4.740 0.000 0.000 0.285 249 N C -0.665 174.699 175.510 -0.245 0.000 1.144 249 N CA -0.083 52.933 53.050 -0.058 0.000 0.978 249 N CB 0.430 38.911 38.487 -0.011 0.000 1.180 249 N HN 0.071 nan 8.380 nan 0.000 0.484 250 F N 1.763 121.739 119.950 0.044 0.000 2.427 250 F HA 0.450 4.977 4.527 0.000 0.000 0.348 250 F C -0.517 175.323 175.800 0.067 0.000 1.125 250 F CA -0.741 57.293 58.000 0.057 0.000 0.989 250 F CB 0.841 39.882 39.000 0.068 0.000 1.165 250 F HN -0.030 nan 8.300 nan 0.000 0.442 251 L N 4.003 125.341 121.223 0.192 0.000 2.333 251 L HA 0.540 4.880 4.340 0.000 0.000 0.263 251 L C -0.596 176.440 176.870 0.276 0.000 1.014 251 L CA -1.083 53.878 54.840 0.202 0.000 0.820 251 L CB 1.597 43.775 42.059 0.199 0.000 1.352 251 L HN 0.334 nan 8.230 nan 0.000 0.421 252 L N 3.528 124.834 121.223 0.138 0.000 2.360 252 L HA 0.591 4.931 4.340 0.000 0.000 0.271 252 L C -2.092 174.675 176.870 -0.171 0.000 1.057 252 L CA -2.005 52.834 54.840 -0.001 0.000 0.803 252 L CB 1.130 43.097 42.059 -0.153 0.000 1.207 252 L HN 0.342 nan 8.230 nan 0.000 0.445 253 P HA 0.273 nan 4.420 nan 0.000 0.291 253 P C -1.675 175.390 177.300 -0.391 0.000 1.340 253 P CA -0.248 62.337 63.100 -0.859 0.000 0.799 253 P CB 0.924 31.923 31.700 -1.168 0.000 0.917 254 D N 1.965 122.218 120.400 -0.245 0.000 2.626 254 D HA 0.387 5.027 4.640 0.000 0.000 0.278 254 D C 1.120 177.379 176.300 -0.067 0.000 1.211 254 D CA -0.990 52.928 54.000 -0.136 0.000 0.903 254 D CB 0.229 40.970 40.800 -0.099 0.000 1.408 254 D HN 0.095 nan 8.370 nan 0.000 0.454 255 A N -0.087 122.721 122.820 -0.020 0.000 1.884 255 A HA -0.305 4.016 4.320 0.000 0.000 0.219 255 A C 1.950 179.540 177.584 0.010 0.000 1.197 255 A CA 2.194 54.238 52.037 0.011 0.000 0.637 255 A CB -1.058 17.957 19.000 0.025 0.000 0.827 255 A HN 0.616 nan 8.150 nan 0.000 0.450 256 Q N -0.370 119.433 119.800 0.006 0.000 2.014 256 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 256 Q C 2.639 178.654 176.000 0.023 0.000 0.993 256 Q CA 2.480 58.291 55.803 0.014 0.000 0.850 256 Q CB -0.398 28.347 28.738 0.012 0.000 0.916 256 Q HN 0.882 nan 8.270 nan 0.000 0.417 257 S N 0.345 116.059 115.700 0.024 0.000 2.402 257 S HA -0.121 4.349 4.470 0.000 0.000 0.229 257 S C 1.903 176.550 174.600 0.077 0.000 1.021 257 S CA 1.003 59.240 58.200 0.062 0.000 0.974 257 S CB -0.432 62.826 63.200 0.097 0.000 0.800 257 S HN 0.443 nan 8.310 nan 0.000 0.484 258 I N 1.022 121.615 120.570 0.039 0.000 2.406 258 I HA -0.132 4.038 4.170 0.000 0.000 0.249 258 I C 2.516 178.660 176.117 0.045 0.000 1.122 258 I CA 1.098 62.425 61.300 0.045 0.000 1.431 258 I CB -0.195 37.807 38.000 0.004 0.000 1.087 258 I HN 0.292 nan 8.210 nan 0.000 0.424 259 Q N 0.713 120.536 119.800 0.038 0.000 2.167 259 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 259 Q C 2.280 178.305 176.000 0.041 0.000 0.970 259 Q CA 1.665 57.492 55.803 0.039 0.000 0.855 259 Q CB -0.191 28.567 28.738 0.033 0.000 0.911 259 Q HN 0.679 nan 8.270 nan 0.000 0.438 260 A N 0.721 123.566 122.820 0.041 0.000 1.929 260 A HA -0.000 4.320 4.320 0.000 0.000 0.216 260 A C 2.219 179.828 177.584 0.043 0.000 1.176 260 A CA 1.310 53.368 52.037 0.035 0.000 0.628 260 A CB -0.540 18.479 19.000 0.033 0.000 0.816 260 A HN 0.371 nan 8.150 nan 0.000 0.444 261 A N -0.171 122.692 122.820 0.071 0.000 1.929 261 A HA 0.273 4.593 4.320 0.000 0.000 0.216 261 A C 2.418 180.097 177.584 0.158 0.000 1.176 261 A CA 1.667 53.768 52.037 0.106 0.000 0.628 261 A CB -0.811 18.265 19.000 0.126 0.000 0.816 261 A HN 0.951 nan 8.150 nan 0.000 0.444 262 A N -0.046 122.844 122.820 0.117 0.000 1.969 262 A HA 0.219 4.539 4.320 0.000 0.000 0.218 262 A C 2.396 180.057 177.584 0.129 0.000 1.169 262 A CA 1.685 53.803 52.037 0.136 0.000 0.635 262 A CB -0.852 18.189 19.000 0.068 0.000 0.810 262 A HN 1.033 nan 8.150 nan 0.000 0.445 263 A N -0.384 122.472 122.820 0.060 0.000 2.024 263 A HA 0.080 4.400 4.320 0.000 0.000 0.220 263 A C 2.249 179.803 177.584 -0.049 0.000 1.164 263 A CA 1.761 53.808 52.037 0.017 0.000 0.643 263 A CB -1.148 17.851 19.000 -0.001 0.000 0.806 263 A HN 0.725 nan 8.150 nan 0.000 0.451 264 G N -2.014 106.712 108.800 -0.124 0.000 2.484 264 G HA2 0.044 4.004 3.960 0.000 0.000 0.218 264 G HA3 0.044 4.004 3.960 0.000 0.000 0.218 264 G C 0.874 175.367 174.900 -0.678 0.000 1.130 264 G CA 0.955 45.784 45.100 -0.452 0.000 0.784 264 G HN 0.520 nan 8.290 nan 0.000 0.543 265 F N -0.403 119.547 119.950 0.000 0.000 2.746 265 F HA 0.478 5.005 4.527 0.000 0.000 0.320 265 F C 2.201 178.038 175.800 0.062 0.000 1.097 265 F CA -0.319 57.694 58.000 0.022 0.000 1.195 265 F CB 0.288 39.290 39.000 0.004 0.000 1.056 265 F HN 0.113 nan 8.300 nan 0.000 0.562 266 A N -0.268 122.661 122.820 0.182 0.000 1.978 266 A HA -0.147 4.173 4.320 0.000 0.000 0.220 266 A C 2.103 179.756 177.584 0.115 0.000 1.170 266 A CA 2.262 54.390 52.037 0.152 0.000 0.636 266 A CB -0.641 18.417 19.000 0.097 0.000 0.810 266 A HN 0.252 nan 8.150 nan 0.000 0.448 267 S N -1.282 114.466 115.700 0.079 0.000 2.540 267 S HA 0.147 4.617 4.470 0.000 0.000 0.218 267 S C 0.901 175.540 174.600 0.065 0.000 0.977 267 S CA 0.040 58.274 58.200 0.056 0.000 0.918 267 S CB 0.228 63.443 63.200 0.025 0.000 0.806 267 S HN 0.624 nan 8.310 nan 0.000 0.496 268 K N 1.447 121.909 120.400 0.104 0.000 2.455 268 K HA 0.189 4.509 4.320 0.000 0.000 0.206 268 K C -0.450 176.243 176.600 0.156 0.000 1.027 268 K CA 0.004 56.361 56.287 0.116 0.000 1.113 268 K CB 0.873 33.444 32.500 0.118 0.000 0.850 268 K HN 0.017 nan 8.250 nan 0.000 0.503 269 T N 3.563 118.210 114.554 0.155 0.000 2.794 269 T HA 0.208 4.558 4.350 0.000 0.000 0.296 269 T C -2.269 172.477 174.700 0.076 0.000 0.949 269 T CA -1.303 60.885 62.100 0.146 0.000 1.101 269 T CB 0.925 69.885 68.868 0.153 0.000 0.905 269 T HN -0.020 nan 8.240 nan 0.000 0.516 270 P HA 0.268 nan 4.420 nan 0.000 0.272 270 P C 0.596 177.906 177.300 0.017 0.000 1.240 270 P CA -0.466 62.650 63.100 0.028 0.000 0.791 270 P CB 0.428 32.134 31.700 0.010 0.000 0.978 271 A N 2.007 124.834 122.820 0.012 0.000 2.019 271 A HA -0.191 4.129 4.320 0.000 0.000 0.219 271 A C 1.544 179.131 177.584 0.006 0.000 1.164 271 A CA 1.839 53.880 52.037 0.008 0.000 0.644 271 A CB -1.206 17.799 19.000 0.008 0.000 0.805 271 A HN 0.729 nan 8.150 nan 0.000 0.449 272 N N -1.081 117.621 118.700 0.004 0.000 2.336 272 N HA -0.018 4.722 4.740 0.000 0.000 0.189 272 N C 0.383 175.898 175.510 0.008 0.000 1.113 272 N CA 0.738 53.790 53.050 0.003 0.000 0.858 272 N CB -0.448 38.038 38.487 -0.002 0.000 0.970 272 N HN 0.587 nan 8.380 nan 0.000 0.471 273 Q N -2.043 117.765 119.800 0.014 0.000 2.393 273 Q HA -0.208 4.133 4.340 0.000 0.000 0.235 273 Q C -0.610 175.447 176.000 0.095 0.000 0.823 273 Q CA 0.982 56.817 55.803 0.053 0.000 1.284 273 Q CB -2.071 26.711 28.738 0.072 0.000 1.669 273 Q HN 0.600 nan 8.270 nan 0.000 0.597 274 A N 0.929 123.712 122.820 -0.063 0.000 2.415 274 A HA 0.574 4.894 4.320 0.000 0.000 0.309 274 A C -0.292 177.001 177.584 -0.485 0.000 1.356 274 A CA -0.070 51.779 52.037 -0.314 0.000 0.998 274 A CB 0.189 19.027 19.000 -0.270 0.000 1.145 274 A HN 0.303 nan 8.150 nan 0.000 0.545 275 I N 1.757 122.058 120.570 -0.449 0.000 2.722 275 I HA 0.423 4.593 4.170 0.000 0.000 0.292 275 I C -0.331 175.665 176.117 -0.203 0.000 1.267 275 I CA 0.074 61.192 61.300 -0.304 0.000 1.036 275 I CB 2.321 40.309 38.000 -0.021 0.000 1.281 275 I HN 0.357 nan 8.210 nan 0.000 0.423 276 S N 6.930 122.531 115.700 -0.165 0.000 2.475 276 S HA 0.521 4.991 4.470 0.000 0.000 0.281 276 S C 0.316 174.677 174.600 -0.399 0.000 1.198 276 S CA -0.504 57.673 58.200 -0.038 0.000 1.063 276 S CB 0.492 63.710 63.200 0.031 0.000 0.972 276 S HN 0.674 nan 8.310 nan 0.000 0.486 277 M N 5.222 124.494 119.600 -0.545 0.000 2.560 277 M HA 0.287 4.767 4.480 0.000 0.000 0.297 277 M C -0.559 175.462 176.300 -0.465 0.000 1.201 277 M CA -0.268 54.364 55.300 -1.113 0.000 0.973 277 M CB 0.170 32.119 32.600 -1.085 0.000 1.401 277 M HN 0.436 nan 8.290 nan 0.000 0.497 278 I N 1.296 121.720 120.570 -0.243 0.000 2.575 278 I HA 0.012 4.182 4.170 0.000 0.000 0.285 278 I C 0.712 176.821 176.117 -0.013 0.000 1.085 278 I CA 0.346 61.579 61.300 -0.112 0.000 1.403 278 I CB 0.213 38.143 38.000 -0.117 0.000 1.409 278 I HN 0.296 nan 8.210 nan 0.000 0.557 279 D N 4.145 124.553 120.400 0.014 0.000 2.740 279 D HA -0.142 4.498 4.640 0.000 0.000 0.231 279 D C 0.654 177.008 176.300 0.090 0.000 1.194 279 D CA 0.970 54.999 54.000 0.049 0.000 0.673 279 D CB -0.556 40.277 40.800 0.055 0.000 0.995 279 D HN 0.875 nan 8.370 nan 0.000 0.411 280 G N 0.609 109.510 108.800 0.169 0.000 2.653 280 G HA2 0.364 4.324 3.960 0.000 0.000 0.265 280 G HA3 0.364 4.324 3.960 0.000 0.000 0.265 280 G C -0.921 173.994 174.900 0.025 0.000 1.237 280 G CA -0.178 45.050 45.100 0.213 0.000 0.946 280 G HN 0.256 nan 8.290 nan 0.000 0.522 281 P HA 0.156 nan 4.420 nan 0.000 0.251 281 P C 0.656 177.912 177.300 -0.072 0.000 1.223 281 P CA 0.373 63.426 63.100 -0.078 0.000 0.796 281 P CB 0.223 31.857 31.700 -0.110 0.000 1.068 282 A N 2.337 125.113 122.820 -0.074 0.000 2.537 282 A HA 0.167 4.487 4.320 0.000 0.000 0.260 282 A C -1.131 176.436 177.584 -0.028 0.000 1.082 282 A CA -0.679 51.329 52.037 -0.049 0.000 0.765 282 A CB -0.572 18.410 19.000 -0.030 0.000 1.019 282 A HN 0.062 nan 8.150 nan 0.000 0.507 283 P HA -0.158 nan 4.420 nan 0.000 0.216 283 P C 0.393 177.689 177.300 -0.007 0.000 1.154 283 P CA 1.470 64.559 63.100 -0.018 0.000 0.865 283 P CB 0.195 31.888 31.700 -0.012 0.000 0.789 284 D N -1.420 118.982 120.400 0.004 0.000 2.342 284 D HA 0.146 4.786 4.640 0.000 0.000 0.221 284 D C 1.044 177.366 176.300 0.036 0.000 1.101 284 D CA 0.237 54.249 54.000 0.021 0.000 0.837 284 D CB -0.018 40.795 40.800 0.023 0.000 0.938 284 D HN 0.097 nan 8.370 nan 0.000 0.508 285 G N 0.317 109.134 108.800 0.029 0.000 2.377 285 G HA2 0.216 4.176 3.960 0.000 0.000 0.299 285 G HA3 0.216 4.176 3.960 0.000 0.000 0.299 285 G C -0.809 174.130 174.900 0.065 0.000 1.150 285 G CA -0.446 44.688 45.100 0.057 0.000 0.847 285 G HN 0.001 nan 8.290 nan 0.000 0.501 286 Y N 4.281 124.569 120.300 -0.020 0.000 2.511 286 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 286 Y C -0.879 174.986 175.900 -0.059 0.000 1.177 286 Y CA -1.477 56.597 58.100 -0.045 0.000 1.422 286 Y CB 1.551 39.982 38.460 -0.048 0.000 1.271 286 Y HN 0.394 nan 8.280 nan 0.000 0.550 287 P HA -0.061 nan 4.420 nan 0.000 0.225 287 P C -0.250 176.786 177.300 -0.440 0.000 1.156 287 P CA 1.318 64.133 63.100 -0.475 0.000 0.787 287 P CB 0.545 31.971 31.700 -0.458 0.000 0.802 288 I N 2.140 122.380 120.570 -0.550 0.000 2.460 288 I HA 0.359 4.529 4.170 0.000 0.000 0.277 288 I C 0.556 176.728 176.117 0.092 0.000 1.057 288 I CA -1.017 60.174 61.300 -0.181 0.000 1.179 288 I CB 0.445 38.358 38.000 -0.145 0.000 1.329 288 I HN -0.100 nan 8.210 nan 0.000 0.478 289 I N 3.958 124.528 120.570 -0.001 0.000 3.002 289 I HA 0.742 4.912 4.170 0.000 0.000 0.310 289 I C -0.913 175.120 176.117 -0.139 0.000 1.087 289 I CA -0.614 60.665 61.300 -0.036 0.000 1.017 289 I CB 2.706 40.682 38.000 -0.039 0.000 1.226 289 I HN 0.504 nan 8.210 nan 0.000 0.443 290 N N 1.290 119.872 118.700 -0.197 0.000 3.127 290 N HA 0.248 4.989 4.740 0.000 0.000 0.239 290 N C -2.110 173.227 175.510 -0.289 0.000 1.407 290 N CA -0.680 52.239 53.050 -0.218 0.000 0.891 290 N CB 1.064 39.526 38.487 -0.041 0.000 1.447 290 N HN 0.610 nan 8.380 nan 0.000 0.507 291 Y N 0.399 120.569 120.300 -0.216 0.000 2.301 291 Y HA 0.281 4.831 4.550 0.000 0.000 0.325 291 Y C 0.826 176.413 175.900 -0.522 0.000 1.203 291 Y CA -0.015 57.834 58.100 -0.418 0.000 1.255 291 Y CB 0.685 38.748 38.460 -0.662 0.000 1.232 291 Y HN 0.271 nan 8.280 nan 0.000 0.501 292 E N 2.523 122.602 120.200 -0.201 0.000 2.227 292 E HA 0.191 4.541 4.350 0.000 0.000 0.282 292 E C -1.421 175.100 176.600 -0.132 0.000 1.015 292 E CA -0.431 55.913 56.400 -0.094 0.000 0.823 292 E CB 1.140 30.855 29.700 0.026 0.000 1.081 292 E HN 0.504 nan 8.360 nan 0.000 0.396 293 Y N -0.084 120.314 120.300 0.163 0.000 2.409 293 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 293 Y C 0.315 176.314 175.900 0.165 0.000 1.033 293 Y CA -0.973 57.213 58.100 0.144 0.000 1.094 293 Y CB 1.866 40.389 38.460 0.105 0.000 1.210 293 Y HN 0.473 nan 8.280 nan 0.000 0.456 294 A N 4.284 127.308 122.820 0.340 0.000 2.249 294 A HA 0.621 4.941 4.320 0.000 0.000 0.314 294 A C -0.929 176.774 177.584 0.199 0.000 1.290 294 A CA -0.589 51.615 52.037 0.278 0.000 0.893 294 A CB -0.077 19.095 19.000 0.287 0.000 1.165 294 A HN 0.570 nan 8.150 nan 0.000 0.530 295 I N 4.632 125.283 120.570 0.135 0.000 2.301 295 I HA 0.346 4.516 4.170 0.000 0.000 0.292 295 I C 0.153 176.303 176.117 0.055 0.000 1.046 295 I CA -0.107 61.231 61.300 0.064 0.000 1.282 295 I CB 0.296 38.302 38.000 0.009 0.000 1.409 295 I HN 0.465 nan 8.210 nan 0.000 0.484 296 V N 4.093 124.039 119.914 0.054 0.000 2.925 296 V HA 0.588 4.708 4.120 0.000 0.000 0.311 296 V C -0.362 175.753 176.094 0.035 0.000 1.104 296 V CA -0.912 61.418 62.300 0.050 0.000 0.954 296 V CB 2.452 34.320 31.823 0.074 0.000 1.022 296 V HN 0.738 nan 8.190 nan 0.000 0.427 297 N N 2.228 120.946 118.700 0.030 0.000 2.479 297 N HA 0.146 4.886 4.740 0.000 0.000 0.285 297 N C 0.827 176.356 175.510 0.031 0.000 1.075 297 N CA 0.262 53.330 53.050 0.029 0.000 0.967 297 N CB 1.648 40.152 38.487 0.028 0.000 1.137 297 N HN 1.047 nan 8.380 nan 0.000 0.472 298 N N 2.724 121.443 118.700 0.030 0.000 2.588 298 N HA -0.117 4.623 4.740 0.000 0.000 0.190 298 N C -0.433 175.091 175.510 0.024 0.000 1.094 298 N CA 1.076 54.143 53.050 0.027 0.000 0.921 298 N CB 0.316 38.818 38.487 0.025 0.000 0.959 298 N HN 0.424 nan 8.380 nan 0.000 0.448 299 R N 0.557 121.071 120.500 0.024 0.000 2.502 299 R HA 0.275 4.615 4.340 0.000 0.000 0.300 299 R C -0.863 175.450 176.300 0.021 0.000 0.984 299 R CA -0.726 55.386 56.100 0.021 0.000 0.882 299 R CB 1.654 31.965 30.300 0.019 0.000 1.180 299 R HN 0.243 nan 8.270 nan 0.000 0.444 300 Q N 1.361 121.173 119.800 0.019 0.000 2.240 300 Q HA 0.166 4.506 4.340 0.000 0.000 0.260 300 Q C 0.827 176.836 176.000 0.015 0.000 1.018 300 Q CA -0.637 55.177 55.803 0.018 0.000 0.898 300 Q CB 1.625 30.374 28.738 0.020 0.000 1.301 300 Q HN 0.314 nan 8.270 nan 0.000 0.469 301 K N 0.900 121.308 120.400 0.013 0.000 2.059 301 K HA -0.212 4.108 4.320 0.000 0.000 0.212 301 K C -0.131 176.475 176.600 0.010 0.000 1.050 301 K CA 2.558 58.852 56.287 0.011 0.000 0.927 301 K CB 0.035 32.541 32.500 0.010 0.000 0.714 301 K HN 0.758 nan 8.250 nan 0.000 0.447 302 D N -4.492 115.914 120.400 0.010 0.000 2.692 302 D HA 0.367 5.007 4.640 0.000 0.000 0.303 302 D C 0.279 176.584 176.300 0.009 0.000 1.278 302 D CA -0.118 53.887 54.000 0.009 0.000 0.852 302 D CB 0.356 41.161 40.800 0.008 0.000 1.375 302 D HN -0.050 nan 8.370 nan 0.000 0.453 303 A N -0.012 122.813 122.820 0.008 0.000 1.902 303 A HA 0.191 4.512 4.320 0.000 0.000 0.217 303 A C 2.128 179.716 177.584 0.008 0.000 1.181 303 A CA 2.588 54.630 52.037 0.007 0.000 0.623 303 A CB -1.344 17.660 19.000 0.005 0.000 0.818 303 A HN 0.757 nan 8.150 nan 0.000 0.443 304 A N -0.945 121.879 122.820 0.007 0.000 1.902 304 A HA -0.086 4.234 4.320 0.000 0.000 0.217 304 A C 2.308 179.898 177.584 0.010 0.000 1.181 304 A CA 2.309 54.350 52.037 0.007 0.000 0.623 304 A CB -1.210 17.794 19.000 0.006 0.000 0.818 304 A HN 0.429 nan 8.150 nan 0.000 0.443 305 T N 0.156 114.717 114.554 0.012 0.000 2.777 305 T HA 0.067 4.417 4.350 0.000 0.000 0.266 305 T C 2.230 176.942 174.700 0.020 0.000 1.040 305 T CA 1.361 63.470 62.100 0.015 0.000 1.141 305 T CB -0.402 68.474 68.868 0.013 0.000 0.868 305 T HN 0.577 nan 8.240 nan 0.000 0.444 306 A N 1.275 124.106 122.820 0.018 0.000 1.902 306 A HA -0.173 4.147 4.320 0.000 0.000 0.217 306 A C 2.266 179.864 177.584 0.023 0.000 1.181 306 A CA 1.858 53.908 52.037 0.021 0.000 0.623 306 A CB -0.742 18.268 19.000 0.017 0.000 0.818 306 A HN 0.541 nan 8.150 nan 0.000 0.443 307 Q N -0.892 118.918 119.800 0.017 0.000 2.119 307 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 307 Q C 1.941 177.956 176.000 0.024 0.000 0.972 307 Q CA 1.969 57.781 55.803 0.014 0.000 0.847 307 Q CB -0.189 28.552 28.738 0.004 0.000 0.903 307 Q HN 0.624 nan 8.270 nan 0.000 0.433 308 T N 1.160 115.731 114.554 0.029 0.000 2.857 308 T HA -0.114 4.236 4.350 0.000 0.000 0.266 308 T C 1.627 176.375 174.700 0.079 0.000 1.048 308 T CA 0.920 63.051 62.100 0.052 0.000 1.139 308 T CB -0.178 68.717 68.868 0.046 0.000 0.874 308 T HN 0.206 nan 8.240 nan 0.000 0.455 309 L N 1.198 122.459 121.223 0.063 0.000 2.056 309 L HA -0.020 4.320 4.340 0.000 0.000 0.207 309 L C 2.432 179.365 176.870 0.105 0.000 1.078 309 L CA 1.706 56.600 54.840 0.089 0.000 0.749 309 L CB -0.755 41.346 42.059 0.070 0.000 0.901 309 L HN 0.211 nan 8.230 nan 0.000 0.433 310 Q N -0.757 119.085 119.800 0.069 0.000 2.020 310 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 310 Q C 2.259 178.303 176.000 0.074 0.000 0.982 310 Q CA 1.788 57.625 55.803 0.057 0.000 0.838 310 Q CB -0.366 28.389 28.738 0.028 0.000 0.899 310 Q HN 0.693 nan 8.270 nan 0.000 0.423 311 A N 0.690 123.558 122.820 0.080 0.000 1.892 311 A HA -0.242 4.078 4.320 0.000 0.000 0.218 311 A C 1.873 179.524 177.584 0.111 0.000 1.188 311 A CA 1.622 53.733 52.037 0.123 0.000 0.631 311 A CB -0.963 18.100 19.000 0.104 0.000 0.822 311 A HN 0.485 nan 8.150 nan 0.000 0.447 312 F N 0.041 119.857 119.950 -0.223 0.000 2.102 312 F HA -0.131 4.396 4.527 0.000 0.000 0.298 312 F C 1.837 177.445 175.800 -0.320 0.000 1.105 312 F CA 1.599 59.183 58.000 -0.692 0.000 1.239 312 F CB -0.360 38.171 39.000 -0.782 0.000 0.991 312 F HN 0.137 nan 8.300 nan 0.000 0.474 313 L N 0.253 121.346 121.223 -0.216 0.000 2.042 313 L HA -0.229 4.111 4.340 0.000 0.000 0.210 313 L C 2.487 179.205 176.870 -0.254 0.000 1.076 313 L CA 2.229 56.914 54.840 -0.258 0.000 0.749 313 L CB -1.670 40.383 42.059 -0.010 0.000 0.893 313 L HN 0.339 nan 8.230 nan 0.000 0.432 314 H N -2.439 116.525 119.070 -0.176 0.000 2.389 314 H HA -0.260 4.296 4.556 0.000 0.000 0.299 314 H C 2.049 177.272 175.328 -0.176 0.000 1.081 314 H CA 1.915 57.881 56.048 -0.136 0.000 1.345 314 H CB -0.316 29.418 29.762 -0.047 0.000 1.393 314 H HN 0.406 nan 8.280 nan 0.000 0.520 315 W N 1.236 122.301 121.300 -0.391 0.000 2.355 315 W HA -0.196 4.464 4.660 0.000 0.000 0.309 315 W C 2.585 178.676 176.519 -0.715 0.000 1.206 315 W CA 2.611 59.698 57.345 -0.430 0.000 1.284 315 W CB -0.742 28.565 29.460 -0.255 0.000 1.145 315 W HN 0.266 nan 8.180 nan 0.000 0.502 316 A N 1.100 123.408 122.820 -0.854 0.000 1.948 316 A HA -0.222 4.098 4.320 0.000 0.000 0.220 316 A C 2.005 178.930 177.584 -1.098 0.000 1.177 316 A CA 2.261 53.397 52.037 -1.502 0.000 0.636 316 A CB -1.508 16.461 19.000 -1.718 0.000 0.815 316 A HN 0.667 nan 8.150 nan 0.000 0.449 317 I N -2.718 117.431 120.570 -0.702 0.000 3.684 317 I HA 0.075 4.245 4.170 0.000 0.000 0.304 317 I C 1.428 177.283 176.117 -0.437 0.000 1.278 317 I CA 1.176 62.208 61.300 -0.446 0.000 1.272 317 I CB -0.311 37.518 38.000 -0.285 0.000 1.029 317 I HN 0.347 nan 8.210 nan 0.000 0.458 318 T N -2.963 111.232 114.554 -0.597 0.000 3.463 318 T HA 0.177 4.527 4.350 0.000 0.000 0.203 318 T C 1.355 175.751 174.700 -0.506 0.000 0.955 318 T CA 0.353 62.165 62.100 -0.480 0.000 1.230 318 T CB -0.408 68.151 68.868 -0.516 0.000 1.392 318 T HN 0.030 nan 8.240 nan 0.000 0.361 319 D N 1.910 121.894 120.400 -0.692 0.000 2.123 319 D HA 0.016 4.656 4.640 0.000 0.000 0.196 319 D C 2.288 178.101 176.300 -0.812 0.000 0.992 319 D CA 1.641 55.237 54.000 -0.674 0.000 0.833 319 D CB -0.906 39.419 40.800 -0.792 0.000 0.954 319 D HN 0.617 nan 8.370 nan 0.000 0.455 320 G N 0.227 108.096 108.800 -1.551 0.000 2.498 320 G HA2 -0.228 3.733 3.960 0.000 0.000 0.219 320 G HA3 -0.228 3.733 3.960 0.000 0.000 0.219 320 G C 1.348 176.051 174.900 -0.328 0.000 1.119 320 G CA 0.164 44.388 45.100 -1.462 0.000 0.766 320 G HN 0.305 nan 8.290 nan 0.000 0.552 321 N N -0.180 118.367 118.700 -0.255 0.000 2.322 321 N HA 0.063 4.803 4.740 0.000 0.000 0.194 321 N C 0.280 175.822 175.510 0.053 0.000 1.126 321 N CA -0.097 52.946 53.050 -0.012 0.000 0.845 321 N CB 0.234 38.678 38.487 -0.071 0.000 0.976 321 N HN 0.275 nan 8.380 nan 0.000 0.475 322 K N 0.402 120.858 120.400 0.094 0.000 2.258 322 K HA 0.179 4.499 4.320 0.000 0.000 0.264 322 K C 1.050 177.712 176.600 0.103 0.000 1.007 322 K CA -0.363 55.973 56.287 0.082 0.000 0.941 322 K CB 0.934 33.470 32.500 0.060 0.000 0.966 322 K HN -0.040 nan 8.250 nan 0.000 0.480 323 A N 1.915 124.753 122.820 0.031 0.000 1.986 323 A HA -0.210 4.110 4.320 0.000 0.000 0.220 323 A C 1.945 179.504 177.584 -0.042 0.000 1.171 323 A CA 2.206 54.247 52.037 0.007 0.000 0.640 323 A CB -0.688 18.306 19.000 -0.009 0.000 0.811 323 A HN 0.800 nan 8.150 nan 0.000 0.451 324 S N -0.622 115.009 115.700 -0.115 0.000 2.402 324 S HA -0.179 4.291 4.470 0.000 0.000 0.233 324 S C 1.509 175.931 174.600 -0.297 0.000 1.030 324 S CA 1.690 59.739 58.200 -0.252 0.000 1.003 324 S CB -0.580 62.379 63.200 -0.402 0.000 0.813 324 S HN 0.514 nan 8.310 nan 0.000 0.477 325 F N 1.231 121.164 119.950 -0.029 0.000 2.222 325 F HA 0.341 4.868 4.527 0.000 0.000 0.285 325 F C 2.204 177.908 175.800 -0.159 0.000 1.068 325 F CA 0.149 58.120 58.000 -0.050 0.000 1.265 325 F CB -0.760 38.296 39.000 0.092 0.000 1.087 325 F HN 0.040 nan 8.300 nan 0.000 0.511 326 L N -0.097 121.191 121.223 0.109 0.000 2.083 326 L HA -0.226 4.114 4.340 0.000 0.000 0.209 326 L C 1.833 178.634 176.870 -0.115 0.000 1.083 326 L CA 1.743 56.561 54.840 -0.036 0.000 0.752 326 L CB -0.737 41.381 42.059 0.097 0.000 0.899 326 L HN 0.156 nan 8.230 nan 0.000 0.433 327 D N -0.260 120.095 120.400 -0.075 0.000 2.263 327 D HA -0.192 4.448 4.640 0.000 0.000 0.208 327 D C 2.272 178.428 176.300 -0.240 0.000 0.971 327 D CA 0.883 54.822 54.000 -0.101 0.000 0.867 327 D CB 0.167 40.929 40.800 -0.063 0.000 0.929 327 D HN 0.333 nan 8.370 nan 0.000 0.492 328 Q N -0.747 118.891 119.800 -0.271 0.000 2.172 328 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 328 Q C 1.726 177.409 176.000 -0.530 0.000 0.964 328 Q CA 1.170 56.767 55.803 -0.344 0.000 0.855 328 Q CB 0.400 28.988 28.738 -0.250 0.000 0.918 328 Q HN 0.390 nan 8.270 nan 0.000 0.444 329 V N -4.369 115.187 119.914 -0.597 0.000 3.427 329 V HA 0.207 4.327 4.120 0.000 0.000 0.305 329 V C -0.532 175.329 176.094 -0.390 0.000 1.412 329 V CA -0.205 61.699 62.300 -0.660 0.000 1.086 329 V CB -0.818 30.392 31.823 -1.021 0.000 0.964 329 V HN 0.402 nan 8.190 nan 0.000 0.439 330 H N -1.435 117.581 119.070 -0.089 0.000 2.903 330 H HA -0.135 4.421 4.556 0.000 0.000 0.285 330 H C -0.219 175.316 175.328 0.345 0.000 1.231 330 H CA 0.648 56.753 56.048 0.095 0.000 1.135 330 H CB -2.031 27.783 29.762 0.087 0.000 1.328 330 H HN 0.514 nan 8.280 nan 0.000 0.388 331 F N 0.279 120.251 119.950 0.036 0.000 2.457 331 F HA 0.550 5.077 4.527 0.000 0.000 0.330 331 F C 0.819 176.638 175.800 0.031 0.000 1.069 331 F CA -0.995 57.022 58.000 0.028 0.000 1.009 331 F CB 0.945 39.947 39.000 0.004 0.000 1.276 331 F HN 0.028 nan 8.300 nan 0.000 0.492 332 Q N 1.556 121.497 119.800 0.235 0.000 2.387 332 Q HA 0.421 4.761 4.340 0.000 0.000 0.273 332 Q C -2.584 173.499 176.000 0.140 0.000 1.089 332 Q CA -1.905 53.983 55.803 0.141 0.000 0.824 332 Q CB 2.368 31.158 28.738 0.087 0.000 1.367 332 Q HN 0.215 nan 8.270 nan 0.000 0.443 333 P HA 0.240 nan 4.420 nan 0.000 0.276 333 P C -0.372 176.982 177.300 0.089 0.000 1.252 333 P CA -0.401 62.755 63.100 0.092 0.000 0.802 333 P CB 0.923 32.657 31.700 0.057 0.000 1.035 334 L N 2.702 123.971 121.223 0.076 0.000 2.416 334 L HA 0.248 4.588 4.340 0.000 0.000 0.272 334 L C -1.515 175.390 176.870 0.059 0.000 1.161 334 L CA -1.810 53.082 54.840 0.086 0.000 0.845 334 L CB -0.131 41.943 42.059 0.025 0.000 1.119 334 L HN 0.278 nan 8.230 nan 0.000 0.464 335 P HA 0.120 nan 4.420 nan 0.000 0.272 335 P C -2.158 175.161 177.300 0.033 0.000 1.223 335 P CA -1.472 61.662 63.100 0.057 0.000 0.784 335 P CB 0.199 31.945 31.700 0.077 0.000 0.923 336 P HA -0.248 nan 4.420 nan 0.000 0.216 336 P C 1.355 178.661 177.300 0.010 0.000 1.154 336 P CA 2.038 65.143 63.100 0.009 0.000 0.865 336 P CB -0.476 31.229 31.700 0.008 0.000 0.789 337 A N -0.412 122.420 122.820 0.020 0.000 1.972 337 A HA -0.110 4.210 4.320 0.000 0.000 0.219 337 A C 2.447 180.036 177.584 0.009 0.000 1.169 337 A CA 1.822 53.870 52.037 0.019 0.000 0.635 337 A CB -1.520 17.498 19.000 0.030 0.000 0.810 337 A HN 0.119 nan 8.150 nan 0.000 0.446 338 V N -0.696 119.222 119.914 0.007 0.000 2.488 338 V HA -0.159 3.961 4.120 0.000 0.000 0.246 338 V C 2.506 178.565 176.094 -0.059 0.000 1.046 338 V CA 1.567 63.844 62.300 -0.039 0.000 1.053 338 V CB -0.556 31.238 31.823 -0.048 0.000 0.679 338 V HN 0.351 nan 8.190 nan 0.000 0.458 339 V N 0.181 120.072 119.914 -0.038 0.000 2.332 339 V HA -0.326 3.794 4.120 0.000 0.000 0.248 339 V C 2.448 178.530 176.094 -0.021 0.000 1.055 339 V CA 2.443 64.716 62.300 -0.044 0.000 1.038 339 V CB -0.646 31.152 31.823 -0.042 0.000 0.651 339 V HN 0.535 nan 8.190 nan 0.000 0.450 340 K N -0.197 120.199 120.400 -0.008 0.000 2.057 340 K HA -0.135 4.185 4.320 0.000 0.000 0.207 340 K C 2.068 178.667 176.600 -0.001 0.000 1.049 340 K CA 1.473 57.763 56.287 0.004 0.000 0.931 340 K CB -0.228 32.276 32.500 0.006 0.000 0.714 340 K HN 0.386 nan 8.250 nan 0.000 0.440 341 L N 0.180 121.394 121.223 -0.014 0.000 2.046 341 L HA -0.188 4.152 4.340 0.000 0.000 0.208 341 L C 2.406 179.265 176.870 -0.018 0.000 1.077 341 L CA 1.158 55.988 54.840 -0.017 0.000 0.747 341 L CB -0.416 41.626 42.059 -0.029 0.000 0.896 341 L HN 0.175 nan 8.230 nan 0.000 0.432 342 S N -0.419 115.261 115.700 -0.033 0.000 2.356 342 S HA -0.206 4.265 4.470 0.000 0.000 0.223 342 S C 1.621 176.225 174.600 0.006 0.000 1.032 342 S CA 1.385 59.572 58.200 -0.023 0.000 1.005 342 S CB -0.284 62.887 63.200 -0.049 0.000 0.867 342 S HN 0.418 nan 8.310 nan 0.000 0.449 343 D N 1.470 121.882 120.400 0.021 0.000 2.123 343 D HA -0.053 4.587 4.640 0.000 0.000 0.196 343 D C 2.106 178.416 176.300 0.016 0.000 0.992 343 D CA 1.239 55.265 54.000 0.045 0.000 0.833 343 D CB -0.403 40.437 40.800 0.066 0.000 0.954 343 D HN 0.359 nan 8.370 nan 0.000 0.455 344 A N 0.234 123.060 122.820 0.009 0.000 1.940 344 A HA -0.143 4.177 4.320 0.000 0.000 0.219 344 A C 2.415 180.003 177.584 0.007 0.000 1.176 344 A CA 1.027 53.067 52.037 0.004 0.000 0.631 344 A CB -0.614 18.388 19.000 0.003 0.000 0.814 344 A HN 0.267 nan 8.150 nan 0.000 0.446 345 L N -0.482 120.748 121.223 0.012 0.000 2.131 345 L HA -0.070 4.270 4.340 0.000 0.000 0.206 345 L C 2.282 179.165 176.870 0.022 0.000 1.087 345 L CA 0.318 55.169 54.840 0.018 0.000 0.767 345 L CB -0.421 41.652 42.059 0.024 0.000 0.917 345 L HN 0.260 nan 8.230 nan 0.000 0.441 346 I N 0.861 121.446 120.570 0.025 0.000 2.194 346 I HA -0.295 3.875 4.170 0.000 0.000 0.246 346 I C 2.732 178.859 176.117 0.017 0.000 1.093 346 I CA 1.690 63.008 61.300 0.029 0.000 1.355 346 I CB -1.358 36.664 38.000 0.035 0.000 1.046 346 I HN 0.209 nan 8.210 nan 0.000 0.413 347 A N 0.590 123.413 122.820 0.004 0.000 2.178 347 A HA -0.147 4.173 4.320 0.000 0.000 0.218 347 A C 2.151 179.735 177.584 0.001 0.000 1.157 347 A CA 1.833 53.867 52.037 -0.006 0.000 0.689 347 A CB -0.945 18.046 19.000 -0.015 0.000 0.787 347 A HN 0.589 nan 8.150 nan 0.000 0.465 348 T N -2.553 112.006 114.554 0.009 0.000 3.107 348 T HA 0.289 4.640 4.350 0.000 0.000 0.249 348 T C 0.541 175.250 174.700 0.014 0.000 1.096 348 T CA -0.272 61.834 62.100 0.011 0.000 1.012 348 T CB -0.371 68.505 68.868 0.013 0.000 0.977 348 T HN 0.215 nan 8.240 nan 0.000 0.527 349 I N 2.881 123.462 120.570 0.018 0.000 2.494 349 I HA 0.306 4.476 4.170 0.000 0.000 0.289 349 I C 0.578 176.705 176.117 0.017 0.000 1.106 349 I CA 0.148 61.462 61.300 0.022 0.000 1.369 349 I CB 0.132 38.150 38.000 0.030 0.000 1.410 349 I HN 0.269 nan 8.210 nan 0.000 0.523 350 S N 4.776 120.486 115.700 0.016 0.000 2.900 350 S HA 0.830 5.300 4.470 0.000 0.000 0.320 350 S C -0.337 174.272 174.600 0.014 0.000 1.130 350 S CA -0.199 58.009 58.200 0.013 0.000 0.863 350 S CB 1.887 65.093 63.200 0.010 0.000 1.295 350 S HN 0.758 nan 8.310 nan 0.000 0.596 351 S N 0.000 115.707 115.700 0.011 0.000 2.498 351 S HA 0.000 4.470 4.470 0.000 0.000 0.327 351 S CA 0.000 58.207 58.200 0.011 0.000 1.107 351 S CB 0.000 63.206 63.200 0.011 0.000 0.593 351 S HN 0.000 nan 8.310 nan 0.000 0.517