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 3i7j_1_B DATA FIRST_RESID 2 DATA SEQUENCE TALEVLGGWP VPAAAAAVIG PAGVLATHGD TARVFALASV TKPLVARAAQ DATA SEQUENCE VAVEEGVVNL DTPAGPPGST VRHLLAHTSG LAXHSDQALA RPGTRRXYSN DATA SEQUENCE YGFTVLAESV QRESGIEFGR YLTEAVCEPL GXVTTRLDGG PAAAGFGATS DATA SEQUENCE TVADLAVFAG DLLRPSTVSA QXHADATTVQ FPGLDGVLPG YGVQRPNDWG DATA SEQUENCE LGFEIRNSKS PHWTGECNST RTFGHFGQSG GFIWVDPKAD LALVVLTARD DATA SEQUENCE FGDWALDLWP AISDAVLAEY TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.739 174.700 0.066 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 A N 1.523 124.418 122.820 0.125 0.000 1.898 3 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 3 A C 2.003 179.600 177.584 0.022 0.000 1.181 3 A CA 1.192 53.297 52.037 0.115 0.000 0.620 3 A CB -0.808 18.328 19.000 0.227 0.000 0.819 3 A HN 0.482 nan 8.150 nan 0.000 0.442 4 L N -0.519 120.699 121.223 -0.008 0.000 2.275 4 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 4 L C 2.162 178.783 176.870 -0.415 0.000 1.119 4 L CA 1.020 55.749 54.840 -0.183 0.000 0.790 4 L CB -0.625 41.364 42.059 -0.116 0.000 0.919 4 L HN 0.471 nan 8.230 nan 0.000 0.443 5 E N -0.256 119.800 120.200 -0.240 0.000 2.331 5 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 5 E C 2.176 178.592 176.600 -0.307 0.000 1.008 5 E CA 0.715 56.952 56.400 -0.271 0.000 0.843 5 E CB -0.038 29.638 29.700 -0.039 0.000 0.761 5 E HN 0.268 nan 8.360 nan 0.000 0.507 6 V N 0.612 120.369 119.914 -0.261 0.000 2.720 6 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 6 V C 1.718 177.559 176.094 -0.421 0.000 1.082 6 V CA 1.117 63.310 62.300 -0.179 0.000 1.101 6 V CB -0.108 31.709 31.823 -0.009 0.000 0.693 6 V HN 0.216 nan 8.190 nan 0.000 0.479 7 L N 1.034 121.785 121.223 -0.787 0.000 2.127 7 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 7 L C 2.616 179.281 176.870 -0.342 0.000 1.089 7 L CA 2.156 56.427 54.840 -0.949 0.000 0.757 7 L CB -1.398 40.139 42.059 -0.870 0.000 0.899 7 L HN 0.402 nan 8.230 nan 0.000 0.434 8 G N -1.170 107.498 108.800 -0.221 0.000 2.470 8 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.220 8 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.220 8 G C 1.545 176.485 174.900 0.067 0.000 1.121 8 G CA 0.726 45.836 45.100 0.015 0.000 0.766 8 G HN 0.519 nan 8.290 nan 0.000 0.553 9 G N -1.134 107.717 108.800 0.085 0.000 2.887 9 G HA2 0.170 4.130 3.960 -0.000 0.000 0.211 9 G HA3 0.170 4.130 3.960 -0.000 0.000 0.211 9 G C 0.240 175.327 174.900 0.312 0.000 1.152 9 G CA -0.701 44.503 45.100 0.173 0.000 0.769 9 G HN 0.175 nan 8.290 nan 0.000 0.541 10 W N 1.570 122.917 121.300 0.079 0.000 2.209 10 W HA 0.282 4.942 4.660 -0.000 0.000 0.344 10 W C -1.611 174.918 176.519 0.017 0.000 1.285 10 W CA -2.101 55.307 57.345 0.105 0.000 1.267 10 W CB 0.325 29.886 29.460 0.169 0.000 1.167 10 W HN -0.022 nan 8.180 nan 0.000 0.574 11 P HA 0.087 nan 4.420 nan 0.000 0.220 11 P C -0.713 176.435 177.300 -0.252 0.000 1.806 11 P CA 0.226 63.287 63.100 -0.065 0.000 0.976 11 P CB -0.257 31.384 31.700 -0.098 0.000 1.952 12 V N -1.516 118.337 119.914 -0.103 0.000 2.962 12 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 12 V C -1.608 174.481 176.094 -0.008 0.000 1.099 12 V CA -2.081 60.136 62.300 -0.138 0.000 0.971 12 V CB 1.768 33.567 31.823 -0.040 0.000 1.028 12 V HN -0.135 nan 8.190 nan 0.000 0.430 13 P HA 0.283 nan 4.420 nan 0.000 0.229 13 P C 0.310 177.652 177.300 0.070 0.000 1.160 13 P CA 1.338 64.454 63.100 0.027 0.000 0.777 13 P CB 0.510 32.219 31.700 0.015 0.000 0.814 14 A N -1.157 121.739 122.820 0.126 0.000 2.590 14 A HA 0.677 4.997 4.320 -0.000 0.000 0.294 14 A C -1.811 175.935 177.584 0.270 0.000 1.046 14 A CA -0.065 52.079 52.037 0.178 0.000 0.684 14 A CB 1.049 20.145 19.000 0.160 0.000 1.279 14 A HN 0.230 nan 8.150 nan 0.000 0.415 15 A N -0.190 122.779 122.820 0.248 0.000 2.589 15 A HA 1.048 5.368 4.320 -0.000 0.000 0.296 15 A C -0.572 177.088 177.584 0.128 0.000 1.062 15 A CA 0.142 52.285 52.037 0.177 0.000 0.686 15 A CB 1.034 20.105 19.000 0.118 0.000 1.282 15 A HN 2.696 nan 8.150 nan 0.000 0.404 16 A N 0.080 122.887 122.820 -0.022 0.000 2.515 16 A HA 1.077 5.396 4.320 -0.000 0.000 0.298 16 A C -0.379 177.100 177.584 -0.175 0.000 1.059 16 A CA 0.060 52.080 52.037 -0.027 0.000 0.698 16 A CB 1.399 20.439 19.000 0.066 0.000 1.289 16 A HN 2.735 nan 8.150 nan 0.000 0.404 17 A N -0.151 122.585 122.820 -0.140 0.000 2.599 17 A HA 1.046 5.366 4.320 -0.000 0.000 0.290 17 A C -0.724 176.751 177.584 -0.182 0.000 1.101 17 A CA -0.040 51.860 52.037 -0.228 0.000 0.674 17 A CB 0.998 19.823 19.000 -0.292 0.000 1.277 17 A HN 2.709 nan 8.150 nan 0.000 0.419 18 A N -0.186 122.492 122.820 -0.237 0.000 2.566 18 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 18 A C -1.371 176.037 177.584 -0.293 0.000 1.059 18 A CA -0.352 51.552 52.037 -0.222 0.000 0.691 18 A CB 1.091 19.987 19.000 -0.173 0.000 1.282 18 A HN 1.636 nan 8.150 nan 0.000 0.401 19 V N 2.608 122.322 119.914 -0.334 0.000 2.439 19 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 19 V C -0.511 175.401 176.094 -0.304 0.000 1.039 19 V CA -0.140 61.916 62.300 -0.406 0.000 0.913 19 V CB 0.992 32.405 31.823 -0.684 0.000 0.983 19 V HN 0.649 nan 8.190 nan 0.000 0.460 20 I N 3.718 124.135 120.570 -0.254 0.000 2.474 20 I HA 0.792 4.962 4.170 -0.000 0.000 0.294 20 I C 0.679 176.725 176.117 -0.117 0.000 1.005 20 I CA 0.204 61.402 61.300 -0.170 0.000 1.113 20 I CB 1.858 39.764 38.000 -0.157 0.000 1.289 20 I HN 0.708 nan 8.210 nan 0.000 0.436 21 G N 4.345 113.100 108.800 -0.075 0.000 2.685 21 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 21 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 21 G C -2.217 172.666 174.900 -0.028 0.000 1.277 21 G CA -1.152 43.929 45.100 -0.032 0.000 0.986 21 G HN 0.404 nan 8.290 nan 0.000 0.487 22 P HA -0.038 nan 4.420 nan 0.000 0.222 22 P C 1.341 178.632 177.300 -0.015 0.000 1.147 22 P CA 1.419 64.510 63.100 -0.015 0.000 0.790 22 P CB 0.401 32.100 31.700 -0.002 0.000 0.780 23 A N -0.966 121.848 122.820 -0.010 0.000 2.147 23 A HA 0.528 4.848 4.320 -0.000 0.000 0.211 23 A C 1.182 178.756 177.584 -0.016 0.000 1.160 23 A CA 0.997 53.028 52.037 -0.009 0.000 0.781 23 A CB -0.353 18.647 19.000 0.000 0.000 0.842 23 A HN 0.403 nan 8.150 nan 0.000 0.475 24 G N -1.980 106.805 108.800 -0.025 0.000 2.320 24 G HA2 0.258 4.217 3.960 -0.000 0.000 0.274 24 G HA3 0.258 4.217 3.960 -0.000 0.000 0.274 24 G C -1.046 173.823 174.900 -0.051 0.000 1.324 24 G CA -0.267 44.813 45.100 -0.034 0.000 0.957 24 G HN 0.531 nan 8.290 nan 0.000 0.481 25 V N 1.930 121.810 119.914 -0.056 0.000 2.470 25 V HA 0.278 4.398 4.120 -0.000 0.000 0.276 25 V C 1.613 177.661 176.094 -0.076 0.000 1.040 25 V CA 0.084 62.335 62.300 -0.082 0.000 1.008 25 V CB 0.830 32.607 31.823 -0.077 0.000 0.990 25 V HN 0.610 nan 8.190 nan 0.000 0.477 26 L N 3.909 125.062 121.223 -0.118 0.000 2.307 26 L HA 0.454 4.794 4.340 -0.000 0.000 0.211 26 L C 0.908 177.724 176.870 -0.091 0.000 1.099 26 L CA 0.938 55.726 54.840 -0.087 0.000 0.816 26 L CB -0.088 41.896 42.059 -0.125 0.000 0.952 26 L HN 0.786 nan 8.230 nan 0.000 0.455 27 A N -0.534 122.176 122.820 -0.183 0.000 2.599 27 A HA 0.614 4.934 4.320 -0.000 0.000 0.294 27 A C -0.556 176.948 177.584 -0.133 0.000 1.055 27 A CA -0.126 51.839 52.037 -0.121 0.000 0.683 27 A CB 1.147 20.073 19.000 -0.123 0.000 1.278 27 A HN 0.028 nan 8.150 nan 0.000 0.412 28 T N -1.292 113.223 114.554 -0.065 0.000 2.812 28 T HA 0.874 5.224 4.350 -0.000 0.000 0.294 28 T C -0.936 173.773 174.700 0.016 0.000 1.159 28 T CA -0.505 61.561 62.100 -0.057 0.000 1.008 28 T CB 1.862 70.694 68.868 -0.060 0.000 1.289 28 T HN 1.565 nan 8.240 nan 0.000 0.514 29 H N -1.128 117.881 119.070 -0.102 0.000 3.068 29 H HA 0.499 5.054 4.556 -0.000 0.000 0.342 29 H C 0.293 175.574 175.328 -0.078 0.000 1.284 29 H CA 0.657 56.651 56.048 -0.090 0.000 1.181 29 H CB 1.439 31.128 29.762 -0.122 0.000 1.898 29 H HN 1.575 nan 8.280 nan 0.000 0.540 30 G N 2.544 111.042 108.800 -0.504 0.000 2.750 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.228 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.228 30 G C -0.474 174.375 174.900 -0.086 0.000 1.367 30 G CA 0.139 45.131 45.100 -0.180 0.000 0.871 30 G HN 0.685 nan 8.290 nan 0.000 0.560 31 D N 0.122 120.521 120.400 -0.001 0.000 2.402 31 D HA 0.438 5.078 4.640 -0.000 0.000 0.235 31 D C 1.838 178.172 176.300 0.057 0.000 1.226 31 D CA 0.534 54.542 54.000 0.013 0.000 0.918 31 D CB 0.155 40.965 40.800 0.016 0.000 1.043 31 D HN 0.341 nan 8.370 nan 0.000 0.506 32 T N 2.177 116.741 114.554 0.016 0.000 3.051 32 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 32 T C 1.465 176.188 174.700 0.038 0.000 1.127 32 T CA 1.056 63.169 62.100 0.021 0.000 1.107 32 T CB 0.231 69.089 68.868 -0.017 0.000 0.898 32 T HN 0.491 nan 8.240 nan 0.000 0.517 33 A N 0.918 123.755 122.820 0.028 0.000 2.220 33 A HA 0.286 4.606 4.320 -0.000 0.000 0.211 33 A C 1.216 178.811 177.584 0.017 0.000 1.176 33 A CA -0.328 51.719 52.037 0.017 0.000 0.834 33 A CB -0.094 18.904 19.000 -0.004 0.000 0.868 33 A HN 0.376 nan 8.150 nan 0.000 0.488 34 R N 0.625 121.143 120.500 0.031 0.000 2.489 34 R HA 0.304 4.644 4.340 -0.000 0.000 0.287 34 R C -1.002 175.261 176.300 -0.061 0.000 1.053 34 R CA -0.018 56.043 56.100 -0.065 0.000 1.036 34 R CB 0.380 30.595 30.300 -0.142 0.000 0.966 34 R HN 0.057 nan 8.270 nan 0.000 0.432 35 V N 6.373 126.197 119.914 -0.150 0.000 2.488 35 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 35 V C -0.257 175.716 176.094 -0.203 0.000 1.046 35 V CA 0.153 62.409 62.300 -0.073 0.000 0.986 35 V CB 0.366 32.156 31.823 -0.055 0.000 0.989 35 V HN 0.561 nan 8.190 nan 0.000 0.475 36 F N 1.988 121.945 119.950 0.011 0.000 2.579 36 F HA 0.745 5.272 4.527 0.000 0.000 0.324 36 F C 0.505 176.325 175.800 0.034 0.000 1.058 36 F CA -0.851 57.166 58.000 0.028 0.000 0.944 36 F CB 1.609 40.629 39.000 0.033 0.000 1.245 36 F HN 0.502 nan 8.300 nan 0.000 0.477 37 A N 1.929 124.904 122.820 0.258 0.000 2.362 37 A HA 0.458 4.778 4.320 -0.000 0.000 0.276 37 A C 0.429 178.121 177.584 0.181 0.000 1.153 37 A CA -0.234 51.909 52.037 0.177 0.000 0.813 37 A CB 0.263 19.358 19.000 0.158 0.000 1.081 37 A HN 0.785 nan 8.150 nan 0.000 0.507 38 L N 2.472 123.771 121.223 0.127 0.000 2.341 38 L HA 0.194 4.533 4.340 -0.000 0.000 0.214 38 L C 1.990 178.911 176.870 0.085 0.000 1.115 38 L CA 1.930 56.821 54.840 0.085 0.000 0.820 38 L CB -1.734 40.346 42.059 0.034 0.000 0.944 38 L HN 1.133 nan 8.230 nan 0.000 0.452 39 A N -1.011 121.886 122.820 0.127 0.000 5.483 39 A HA -0.418 3.902 4.320 -0.000 0.000 0.309 39 A C 1.949 179.592 177.584 0.097 0.000 1.898 39 A CA 1.693 53.820 52.037 0.149 0.000 0.716 39 A CB -2.027 17.042 19.000 0.115 0.000 1.309 39 A HN 0.242 nan 8.150 nan 0.000 0.380 40 S N -0.884 114.834 115.700 0.031 0.000 2.469 40 S HA 0.016 4.486 4.470 -0.000 0.000 0.238 40 S C 1.580 176.004 174.600 -0.293 0.000 0.998 40 S CA 1.276 59.430 58.200 -0.077 0.000 0.957 40 S CB -0.404 62.789 63.200 -0.013 0.000 0.764 40 S HN 0.979 nan 8.310 nan 0.000 0.514 41 V N 1.871 121.703 119.914 -0.137 0.000 3.186 41 V HA -0.140 3.980 4.120 -0.000 0.000 0.270 41 V C 2.198 178.232 176.094 -0.099 0.000 1.149 41 V CA 1.570 63.806 62.300 -0.106 0.000 1.160 41 V CB -1.303 30.507 31.823 -0.022 0.000 0.758 41 V HN 0.516 nan 8.190 nan 0.000 0.516 42 T N -0.542 113.958 114.554 -0.090 0.000 2.788 42 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 42 T C 2.003 176.697 174.700 -0.010 0.000 1.044 42 T CA 1.304 63.379 62.100 -0.041 0.000 1.139 42 T CB -0.156 68.703 68.868 -0.014 0.000 0.867 42 T HN 0.340 nan 8.240 nan 0.000 0.454 43 K N 1.145 121.460 120.400 -0.142 0.000 2.032 43 K HA -0.122 4.198 4.320 -0.000 0.000 0.218 43 K C -0.688 176.132 176.600 0.367 0.000 1.054 43 K CA 1.771 58.019 56.287 -0.066 0.000 0.941 43 K CB -1.326 30.939 32.500 -0.392 0.000 0.720 43 K HN 0.271 nan 8.250 nan 0.000 0.449 44 P HA -0.181 nan 4.420 nan 0.000 0.216 44 P C 0.935 178.619 177.300 0.640 0.000 1.154 44 P CA 1.089 64.653 63.100 0.773 0.000 0.865 44 P CB 0.081 32.174 31.700 0.656 0.000 0.789 45 L N -1.305 120.025 121.223 0.179 0.000 2.027 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 45 L C 2.475 179.474 176.870 0.214 0.000 1.074 45 L CA 1.715 56.534 54.840 -0.034 0.000 0.745 45 L CB -1.656 40.279 42.059 -0.207 0.000 0.898 45 L HN -0.138 nan 8.230 nan 0.000 0.433 46 V N -0.344 119.760 119.914 0.316 0.000 2.427 46 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 46 V C 2.690 179.021 176.094 0.396 0.000 1.051 46 V CA 1.441 64.005 62.300 0.439 0.000 1.048 46 V CB -1.118 31.047 31.823 0.569 0.000 0.666 46 V HN 0.481 nan 8.190 nan 0.000 0.456 47 A N 0.298 123.390 122.820 0.454 0.000 1.883 47 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 47 A C 2.312 180.030 177.584 0.224 0.000 1.186 47 A CA 2.210 54.410 52.037 0.273 0.000 0.624 47 A CB -0.542 18.624 19.000 0.277 0.000 0.822 47 A HN 0.434 nan 8.150 nan 0.000 0.444 48 R N 0.052 120.798 120.500 0.411 0.000 2.120 48 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 48 R C 2.122 178.600 176.300 0.297 0.000 1.123 48 R CA 1.702 58.057 56.100 0.424 0.000 0.975 48 R CB -0.849 29.842 30.300 0.651 0.000 0.866 48 R HN 0.432 nan 8.270 nan 0.000 0.446 49 A N -0.086 122.903 122.820 0.281 0.000 1.930 49 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 49 A C 2.311 180.076 177.584 0.303 0.000 1.175 49 A CA 1.619 53.820 52.037 0.274 0.000 0.627 49 A CB -0.903 18.240 19.000 0.237 0.000 0.815 49 A HN 0.426 nan 8.150 nan 0.000 0.443 50 A N -0.733 122.219 122.820 0.219 0.000 1.930 50 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 50 A C 2.097 179.736 177.584 0.092 0.000 1.175 50 A CA 1.615 53.717 52.037 0.109 0.000 0.627 50 A CB -0.521 18.471 19.000 -0.013 0.000 0.815 50 A HN 0.636 nan 8.150 nan 0.000 0.443 51 Q N -0.557 119.306 119.800 0.105 0.000 2.124 51 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 51 Q C 2.080 178.150 176.000 0.116 0.000 0.977 51 Q CA 1.654 57.511 55.803 0.091 0.000 0.850 51 Q CB -0.298 28.505 28.738 0.107 0.000 0.901 51 Q HN 0.497 nan 8.270 nan 0.000 0.429 52 V N 0.663 120.672 119.914 0.158 0.000 2.427 52 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 52 V C 2.206 178.406 176.094 0.176 0.000 1.051 52 V CA 1.650 64.042 62.300 0.153 0.000 1.048 52 V CB -0.900 31.012 31.823 0.148 0.000 0.666 52 V HN 0.395 nan 8.190 nan 0.000 0.456 53 A N -0.054 122.904 122.820 0.230 0.000 1.908 53 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 53 A C 2.384 180.026 177.584 0.097 0.000 1.181 53 A CA 2.172 54.328 52.037 0.198 0.000 0.627 53 A CB -0.624 18.416 19.000 0.067 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.445 54 V N 0.135 120.091 119.914 0.069 0.000 2.270 54 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 54 V C 2.352 178.475 176.094 0.049 0.000 1.043 54 V CA 2.098 64.423 62.300 0.041 0.000 1.014 54 V CB -0.933 30.907 31.823 0.027 0.000 0.645 54 V HN 0.602 nan 8.190 nan 0.000 0.447 55 E N -0.190 120.046 120.200 0.060 0.000 2.209 55 E HA -0.266 4.083 4.350 -0.000 0.000 0.196 55 E C 2.044 178.676 176.600 0.054 0.000 0.993 55 E CA 1.290 57.722 56.400 0.054 0.000 0.819 55 E CB -0.080 29.657 29.700 0.061 0.000 0.745 55 E HN 0.664 nan 8.360 nan 0.000 0.477 56 E N -1.069 119.172 120.200 0.069 0.000 2.442 56 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 56 E C 0.999 177.633 176.600 0.056 0.000 1.030 56 E CA 0.358 56.798 56.400 0.067 0.000 0.869 56 E CB 0.534 30.291 29.700 0.095 0.000 0.857 56 E HN 0.360 nan 8.360 nan 0.000 0.505 57 G N 0.080 108.910 108.800 0.049 0.000 2.176 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 57 G C 1.059 175.977 174.900 0.029 0.000 0.986 57 G CA 0.321 45.442 45.100 0.034 0.000 0.643 57 G HN 0.192 nan 8.290 nan 0.000 0.522 58 V N -0.059 119.879 119.914 0.040 0.000 2.324 58 V HA 0.081 4.201 4.120 -0.000 0.000 0.250 58 V C 1.848 177.935 176.094 -0.011 0.000 1.060 58 V CA 2.588 64.898 62.300 0.017 0.000 1.042 58 V CB -0.503 31.325 31.823 0.008 0.000 0.650 58 V HN 1.523 nan 8.190 nan 0.000 0.450 59 V N -3.870 116.038 119.914 -0.010 0.000 3.112 59 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 59 V C -1.478 174.611 176.094 -0.007 0.000 1.364 59 V CA -1.177 61.111 62.300 -0.020 0.000 1.058 59 V CB 2.337 34.133 31.823 -0.045 0.000 1.079 59 V HN 0.223 nan 8.190 nan 0.000 0.463 60 N N -0.108 118.586 118.700 -0.009 0.000 2.321 60 N HA 0.570 5.310 4.740 -0.000 0.000 0.290 60 N C 0.110 175.620 175.510 -0.000 0.000 1.212 60 N CA -0.616 52.433 53.050 -0.001 0.000 0.767 60 N CB 1.887 40.376 38.487 0.003 0.000 1.494 60 N HN 0.567 nan 8.380 nan 0.000 0.479 61 L N 0.829 122.055 121.223 0.004 0.000 2.353 61 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 61 L C 1.102 177.997 176.870 0.042 0.000 1.133 61 L CA 1.609 56.457 54.840 0.012 0.000 0.798 61 L CB -0.526 41.533 42.059 0.002 0.000 0.922 61 L HN 0.535 nan 8.230 nan 0.000 0.445 62 D N -2.107 118.314 120.400 0.036 0.000 2.379 62 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 62 D C 0.555 176.881 176.300 0.043 0.000 1.065 62 D CA 0.120 54.153 54.000 0.056 0.000 0.848 62 D CB 0.244 41.065 40.800 0.036 0.000 0.949 62 D HN 0.189 nan 8.370 nan 0.000 0.509 63 T N 3.619 118.186 114.554 0.021 0.000 2.867 63 T HA 0.103 4.453 4.350 -0.000 0.000 0.297 63 T C -2.409 172.290 174.700 -0.001 0.000 0.989 63 T CA -0.808 61.293 62.100 0.002 0.000 1.159 63 T CB 0.981 69.841 68.868 -0.014 0.000 0.928 63 T HN -0.076 nan 8.240 nan 0.000 0.538 64 P HA 0.324 nan 4.420 nan 0.000 0.262 64 P C -1.120 176.154 177.300 -0.043 0.000 1.182 64 P CA 0.085 63.169 63.100 -0.028 0.000 0.761 64 P CB 0.410 32.093 31.700 -0.029 0.000 0.795 65 A N 3.150 125.936 122.820 -0.057 0.000 2.512 65 A HA 0.712 5.031 4.320 -0.000 0.000 0.294 65 A C 0.028 177.563 177.584 -0.080 0.000 1.054 65 A CA 0.138 52.132 52.037 -0.071 0.000 0.756 65 A CB 0.884 19.834 19.000 -0.082 0.000 1.293 65 A HN 0.834 nan 8.150 nan 0.000 0.395 66 G N 2.146 110.905 108.800 -0.068 0.000 2.545 66 G HA2 0.089 4.049 3.960 -0.000 0.000 0.216 66 G HA3 0.089 4.049 3.960 -0.000 0.000 0.216 66 G C -2.582 172.285 174.900 -0.055 0.000 1.314 66 G CA -0.186 44.883 45.100 -0.052 0.000 0.906 66 G HN 1.219 nan 8.290 nan 0.000 0.563 67 P HA 0.363 nan 4.420 nan 0.000 0.270 67 P C -2.640 174.608 177.300 -0.088 0.000 1.223 67 P CA -0.738 62.324 63.100 -0.064 0.000 0.785 67 P CB -0.325 31.337 31.700 -0.064 0.000 0.923 68 P HA 0.000 nan 4.420 nan 0.000 0.258 68 P C 1.040 178.281 177.300 -0.099 0.000 1.172 68 P CA 1.779 64.837 63.100 -0.071 0.000 0.762 68 P CB -0.483 31.187 31.700 -0.050 0.000 0.764 69 G N 1.798 110.528 108.800 -0.118 0.000 2.194 69 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 69 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 69 G C 0.405 175.094 174.900 -0.352 0.000 0.987 69 G CA 0.133 45.139 45.100 -0.157 0.000 0.635 69 G HN 0.758 nan 8.290 nan 0.000 0.520 70 S N 0.387 115.873 115.700 -0.356 0.000 2.617 70 S HA 0.831 5.301 4.470 -0.000 0.000 0.283 70 S C 0.576 175.007 174.600 -0.282 0.000 1.189 70 S CA 1.109 58.977 58.200 -0.553 0.000 1.036 70 S CB 1.501 64.521 63.200 -0.299 0.000 1.014 70 S HN 1.418 nan 8.310 nan 0.000 0.522 71 T N -0.097 114.406 114.554 -0.085 0.000 2.693 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.278 71 T C 1.027 175.787 174.700 0.101 0.000 0.994 71 T CA -0.477 61.687 62.100 0.107 0.000 1.033 71 T CB 0.306 69.325 68.868 0.251 0.000 1.342 71 T HN 0.295 nan 8.240 nan 0.000 0.538 72 V N 0.944 120.886 119.914 0.048 0.000 2.427 72 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 72 V C 2.966 179.054 176.094 -0.010 0.000 1.051 72 V CA 2.137 64.420 62.300 -0.028 0.000 1.048 72 V CB -0.983 30.811 31.823 -0.048 0.000 0.666 72 V HN 0.867 nan 8.190 nan 0.000 0.456 73 R N -0.574 119.969 120.500 0.072 0.000 2.092 73 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 73 R C 2.282 178.621 176.300 0.066 0.000 1.119 73 R CA 1.790 57.935 56.100 0.075 0.000 0.970 73 R CB -0.265 30.092 30.300 0.096 0.000 0.864 73 R HN 0.605 nan 8.270 nan 0.000 0.440 74 H N 0.247 119.332 119.070 0.025 0.000 2.389 74 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 74 H C 1.947 177.148 175.328 -0.212 0.000 1.081 74 H CA 1.800 57.737 56.048 -0.185 0.000 1.345 74 H CB -0.070 29.570 29.762 -0.204 0.000 1.393 74 H HN 0.151 nan 8.280 nan 0.000 0.520 75 L N -0.272 120.907 121.223 -0.074 0.000 2.027 75 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 75 L C 2.076 178.735 176.870 -0.353 0.000 1.074 75 L CA 0.983 55.688 54.840 -0.225 0.000 0.745 75 L CB -0.462 41.442 42.059 -0.259 0.000 0.898 75 L HN 0.245 nan 8.230 nan 0.000 0.433 76 L N -0.190 120.872 121.223 -0.268 0.000 2.131 76 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 76 L C 2.388 179.263 176.870 0.008 0.000 1.092 76 L CA 1.011 55.742 54.840 -0.182 0.000 0.759 76 L CB -0.503 41.495 42.059 -0.103 0.000 0.903 76 L HN 0.240 nan 8.230 nan 0.000 0.435 77 A N -2.272 120.547 122.820 -0.002 0.000 2.308 77 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 77 A C 0.176 177.756 177.584 -0.007 0.000 1.216 77 A CA -0.253 51.865 52.037 0.136 0.000 0.864 77 A CB -0.539 18.602 19.000 0.236 0.000 0.902 77 A HN 0.593 nan 8.150 nan 0.000 0.499 78 H N -0.261 118.700 119.070 -0.183 0.000 2.748 78 H HA -0.134 4.422 4.556 -0.000 0.000 0.322 78 H C 0.794 175.989 175.328 -0.223 0.000 1.208 78 H CA 1.149 57.046 56.048 -0.252 0.000 1.151 78 H CB -2.124 27.350 29.762 -0.480 0.000 1.505 78 H HN 0.552 nan 8.280 nan 0.000 0.429 79 T N -4.732 109.713 114.554 -0.183 0.000 3.275 79 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 79 T C 1.654 176.266 174.700 -0.146 0.000 0.988 79 T CA 0.173 62.129 62.100 -0.241 0.000 0.936 79 T CB 0.211 68.711 68.868 -0.613 0.000 1.159 79 T HN 0.396 nan 8.240 nan 0.000 0.519 80 S N 1.155 116.798 115.700 -0.095 0.000 2.447 80 S HA 0.319 4.789 4.470 -0.000 0.000 0.233 80 S C 2.159 176.708 174.600 -0.085 0.000 1.006 80 S CA 0.916 59.065 58.200 -0.085 0.000 0.957 80 S CB -0.852 62.302 63.200 -0.076 0.000 0.773 80 S HN 1.590 nan 8.310 nan 0.000 0.507 81 G N 0.470 109.230 108.800 -0.067 0.000 2.157 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 81 G C -0.060 174.814 174.900 -0.044 0.000 0.982 81 G CA 0.171 45.239 45.100 -0.052 0.000 0.650 81 G HN 0.532 nan 8.290 nan 0.000 0.527 82 L N 0.714 121.915 121.223 -0.038 0.000 2.453 82 L HA 0.645 4.985 4.340 -0.000 0.000 0.261 82 L C 1.465 178.313 176.870 -0.036 0.000 1.179 82 L CA -0.192 54.631 54.840 -0.029 0.000 0.813 82 L CB 0.814 42.888 42.059 0.024 0.000 1.110 82 L HN 0.358 nan 8.230 nan 0.000 0.466 86 S N 1.713 117.421 115.700 0.013 0.000 2.621 86 S HA 0.162 4.632 4.470 -0.000 0.000 0.302 86 S C 0.804 175.057 174.600 -0.578 0.000 1.093 86 S CA -0.406 57.658 58.200 -0.226 0.000 1.017 86 S CB 2.208 65.333 63.200 -0.124 0.000 1.077 86 S HN 0.359 nan 8.310 nan 0.000 0.517 87 D N -0.017 119.820 120.400 -0.940 0.000 2.363 87 D HA -0.037 4.603 4.640 -0.000 0.000 0.226 87 D C 0.467 176.555 176.300 -0.353 0.000 1.020 87 D CA 0.143 53.571 54.000 -0.954 0.000 0.892 87 D CB -0.096 40.187 40.800 -0.861 0.000 0.900 87 D HN 0.259 nan 8.370 nan 0.000 0.531 88 Q N 0.818 120.468 119.800 -0.249 0.000 2.364 88 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 88 Q C -0.799 175.140 176.000 -0.101 0.000 0.999 88 Q CA -0.198 55.523 55.803 -0.137 0.000 0.886 88 Q CB 0.941 29.619 28.738 -0.101 0.000 1.243 88 Q HN 0.242 nan 8.270 nan 0.000 0.415 89 A N 5.465 128.240 122.820 -0.074 0.000 2.279 89 A HA 0.363 4.683 4.320 -0.000 0.000 0.306 89 A C -0.033 177.524 177.584 -0.046 0.000 1.300 89 A CA -0.390 51.613 52.037 -0.057 0.000 0.925 89 A CB -0.080 18.890 19.000 -0.051 0.000 1.152 89 A HN 0.912 nan 8.150 nan 0.000 0.544 90 L N 1.595 122.793 121.223 -0.041 0.000 2.607 90 L HA 0.460 4.800 4.340 -0.000 0.000 0.228 90 L C 0.795 177.651 176.870 -0.023 0.000 1.123 90 L CA 0.678 55.500 54.840 -0.030 0.000 0.890 90 L CB -0.272 41.772 42.059 -0.026 0.000 1.103 90 L HN 0.809 nan 8.230 nan 0.000 0.468 91 A N -0.015 122.789 122.820 -0.027 0.000 2.549 91 A HA 0.401 4.721 4.320 -0.000 0.000 0.291 91 A C -0.959 176.608 177.584 -0.028 0.000 1.034 91 A CA -0.756 51.268 52.037 -0.021 0.000 0.655 91 A CB 0.862 19.853 19.000 -0.015 0.000 1.299 91 A HN 0.082 nan 8.150 nan 0.000 0.427 92 R N 1.596 122.084 120.500 -0.020 0.000 2.489 92 R HA 0.328 4.668 4.340 -0.000 0.000 0.287 92 R C -2.152 174.131 176.300 -0.029 0.000 1.053 92 R CA -1.067 55.019 56.100 -0.023 0.000 1.036 92 R CB 0.344 30.640 30.300 -0.006 0.000 0.966 92 R HN 0.520 nan 8.270 nan 0.000 0.432 93 P HA -0.030 nan 4.420 nan 0.000 0.260 93 P C 0.156 177.465 177.300 0.016 0.000 1.185 93 P CA 1.040 64.097 63.100 -0.071 0.000 0.763 93 P CB 0.704 32.272 31.700 -0.221 0.000 0.776 94 G N 2.284 111.071 108.800 -0.023 0.000 2.157 94 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 94 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 94 G C 0.871 175.799 174.900 0.047 0.000 0.982 94 G CA 0.415 45.501 45.100 -0.022 0.000 0.650 94 G HN 0.601 nan 8.290 nan 0.000 0.527 95 T N -1.086 113.479 114.554 0.019 0.000 3.009 95 T HA 0.359 4.709 4.350 -0.000 0.000 0.258 95 T C 1.033 175.751 174.700 0.031 0.000 1.063 95 T CA 1.780 63.900 62.100 0.033 0.000 1.139 95 T CB -0.009 68.871 68.868 0.020 0.000 0.890 95 T HN 0.625 nan 8.240 nan 0.000 0.471 96 R N -0.145 120.362 120.500 0.012 0.000 2.663 96 R HA 0.544 4.884 4.340 -0.000 0.000 0.267 96 R C -1.343 174.962 176.300 0.009 0.000 1.038 96 R CA -0.857 55.257 56.100 0.023 0.000 0.886 96 R CB 1.294 31.608 30.300 0.024 0.000 1.249 96 R HN 0.022 nan 8.270 nan 0.000 0.463 100 S N 5.237 120.730 115.700 -0.345 0.000 2.614 100 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 100 S C -0.442 174.011 174.600 -0.245 0.000 1.161 100 S CA -0.659 57.397 58.200 -0.240 0.000 0.969 100 S CB 0.921 64.090 63.200 -0.051 0.000 1.059 100 S HN 0.807 nan 8.310 nan 0.000 0.482 101 N N 2.558 121.161 118.700 -0.162 0.000 2.135 101 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 101 N C 1.257 176.843 175.510 0.126 0.000 1.027 101 N CA 1.260 54.336 53.050 0.042 0.000 0.849 101 N CB -0.507 38.162 38.487 0.305 0.000 1.002 101 N HN 0.791 nan 8.380 nan 0.000 0.425 102 Y N 1.802 122.128 120.300 0.043 0.000 2.256 102 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 102 Y C 2.317 178.208 175.900 -0.014 0.000 1.155 102 Y CA 1.592 59.711 58.100 0.032 0.000 1.203 102 Y CB -0.546 37.926 38.460 0.020 0.000 0.980 102 Y HN 0.040 nan 8.280 nan 0.000 0.530 103 G N -0.915 107.933 108.800 0.080 0.000 2.442 103 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 103 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 103 G C 1.417 176.251 174.900 -0.110 0.000 1.141 103 G CA 0.845 45.932 45.100 -0.022 0.000 0.763 103 G HN 0.416 nan 8.290 nan 0.000 0.554 104 F N 1.194 120.990 119.950 -0.256 0.000 2.407 104 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 104 F C 2.909 178.500 175.800 -0.348 0.000 1.097 104 F CA 1.228 59.068 58.000 -0.267 0.000 1.422 104 F CB -0.205 38.685 39.000 -0.182 0.000 1.067 104 F HN 0.044 nan 8.300 nan 0.000 0.539 105 T N -0.783 113.617 114.554 -0.256 0.000 2.812 105 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 105 T C 2.284 176.691 174.700 -0.490 0.000 1.042 105 T CA 1.211 63.052 62.100 -0.431 0.000 1.140 105 T CB -0.310 68.200 68.868 -0.597 0.000 0.870 105 T HN -0.020 nan 8.240 nan 0.000 0.445 106 V N 1.751 121.380 119.914 -0.475 0.000 2.343 106 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 106 V C 2.387 178.285 176.094 -0.326 0.000 1.051 106 V CA 1.256 63.350 62.300 -0.343 0.000 1.036 106 V CB -0.697 31.001 31.823 -0.207 0.000 0.654 106 V HN 0.338 nan 8.190 nan 0.000 0.451 107 L N 1.224 122.218 121.223 -0.381 0.000 1.989 107 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 107 L C 2.456 179.034 176.870 -0.487 0.000 1.071 107 L CA 2.526 57.113 54.840 -0.421 0.000 0.749 107 L CB -0.958 40.755 42.059 -0.577 0.000 0.890 107 L HN 0.213 nan 8.230 nan 0.000 0.431 108 A N -0.983 121.426 122.820 -0.685 0.000 1.972 108 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 108 A C 2.129 179.349 177.584 -0.608 0.000 1.169 108 A CA 1.791 53.169 52.037 -1.097 0.000 0.635 108 A CB -0.632 17.454 19.000 -1.522 0.000 0.810 108 A HN 0.670 nan 8.150 nan 0.000 0.446 109 E N -0.224 119.728 120.200 -0.414 0.000 2.208 109 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 109 E C 2.131 178.613 176.600 -0.196 0.000 0.988 109 E CA 1.045 57.292 56.400 -0.254 0.000 0.828 109 E CB -0.055 29.516 29.700 -0.215 0.000 0.763 109 E HN 0.597 nan 8.360 nan 0.000 0.478 110 S N 0.409 115.978 115.700 -0.218 0.000 2.371 110 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 110 S C 2.198 176.702 174.600 -0.161 0.000 1.029 110 S CA 0.617 58.719 58.200 -0.164 0.000 0.978 110 S CB 0.016 63.120 63.200 -0.160 0.000 0.833 110 S HN 0.048 nan 8.310 nan 0.000 0.466 111 V N 2.024 121.816 119.914 -0.204 0.000 2.427 111 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 111 V C 2.554 178.518 176.094 -0.218 0.000 1.051 111 V CA 1.779 63.941 62.300 -0.231 0.000 1.048 111 V CB -0.667 31.017 31.823 -0.232 0.000 0.666 111 V HN 0.497 nan 8.190 nan 0.000 0.456 112 Q N 0.241 119.969 119.800 -0.119 0.000 2.119 112 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 112 Q C 2.438 178.410 176.000 -0.047 0.000 0.972 112 Q CA 1.829 57.608 55.803 -0.040 0.000 0.847 112 Q CB -0.067 28.676 28.738 0.008 0.000 0.903 112 Q HN 0.584 nan 8.270 nan 0.000 0.433 113 R N -0.225 120.235 120.500 -0.067 0.000 2.062 113 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 113 R C 1.729 178.004 176.300 -0.042 0.000 1.128 113 R CA 1.383 57.454 56.100 -0.048 0.000 0.960 113 R CB 0.119 30.387 30.300 -0.054 0.000 0.855 113 R HN 0.214 nan 8.270 nan 0.000 0.432 114 E N 0.228 120.391 120.200 -0.060 0.000 2.347 114 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 114 E C 1.658 178.240 176.600 -0.031 0.000 1.008 114 E CA 1.301 57.674 56.400 -0.045 0.000 0.852 114 E CB 0.297 29.964 29.700 -0.055 0.000 0.783 114 E HN 0.458 nan 8.360 nan 0.000 0.505 115 S N -1.368 114.307 115.700 -0.042 0.000 2.497 115 S HA 0.243 4.713 4.470 -0.000 0.000 0.218 115 S C 1.630 176.256 174.600 0.043 0.000 1.023 115 S CA 0.551 58.757 58.200 0.010 0.000 0.913 115 S CB 0.478 63.667 63.200 -0.018 0.000 0.800 115 S HN 0.212 nan 8.310 nan 0.000 0.505 116 G N 1.297 110.109 108.800 0.021 0.000 2.160 116 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 116 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 116 G C -0.129 174.804 174.900 0.055 0.000 1.008 116 G CA 0.554 45.673 45.100 0.031 0.000 0.724 116 G HN 0.627 nan 8.290 nan 0.000 0.514 117 I N -0.094 120.525 120.570 0.082 0.000 2.498 117 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 117 I C 0.374 176.565 176.117 0.122 0.000 1.032 117 I CA -1.102 60.271 61.300 0.122 0.000 1.073 117 I CB 1.818 39.958 38.000 0.234 0.000 1.251 117 I HN -0.007 nan 8.210 nan 0.000 0.426 118 E N 5.196 125.455 120.200 0.097 0.000 2.585 118 E HA -0.108 4.242 4.350 -0.000 0.000 0.252 118 E C 0.607 177.296 176.600 0.148 0.000 0.981 118 E CA 0.492 56.953 56.400 0.101 0.000 0.943 118 E CB 0.431 30.170 29.700 0.065 0.000 0.923 118 E HN 0.562 nan 8.360 nan 0.000 0.486 119 F N 4.871 124.836 119.950 0.025 0.000 2.115 119 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 119 F C 1.932 177.781 175.800 0.081 0.000 1.092 119 F CA 2.273 60.299 58.000 0.043 0.000 1.245 119 F CB -0.161 38.821 39.000 -0.031 0.000 0.995 119 F HN 0.651 nan 8.300 nan 0.000 0.481 120 G N -0.157 108.664 108.800 0.035 0.000 2.476 120 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 120 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 120 G C 1.713 176.547 174.900 -0.111 0.000 1.164 120 G CA 0.965 46.030 45.100 -0.058 0.000 0.768 120 G HN 0.407 nan 8.290 nan 0.000 0.560 121 R N -1.114 119.358 120.500 -0.047 0.000 2.092 121 R HA -0.062 4.277 4.340 -0.000 0.000 0.231 121 R C 2.244 178.494 176.300 -0.084 0.000 1.119 121 R CA 1.121 57.192 56.100 -0.049 0.000 0.970 121 R CB -0.474 29.822 30.300 -0.007 0.000 0.864 121 R HN 0.443 nan 8.270 nan 0.000 0.440 122 Y N 0.972 121.158 120.300 -0.189 0.000 2.145 122 Y HA -0.255 4.294 4.550 -0.000 0.000 0.286 122 Y C 1.998 177.732 175.900 -0.278 0.000 1.145 122 Y CA 1.772 59.750 58.100 -0.203 0.000 1.148 122 Y CB -0.279 38.065 38.460 -0.193 0.000 0.981 122 Y HN 0.168 nan 8.280 nan 0.000 0.507 123 L N -0.229 120.801 121.223 -0.320 0.000 2.042 123 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 123 L C 2.139 178.880 176.870 -0.214 0.000 1.076 123 L CA 2.665 57.313 54.840 -0.321 0.000 0.749 123 L CB -1.262 40.537 42.059 -0.433 0.000 0.893 123 L HN 0.262 nan 8.230 nan 0.000 0.432 124 T N -0.341 114.100 114.554 -0.188 0.000 2.708 124 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 124 T C 1.660 176.275 174.700 -0.142 0.000 1.037 124 T CA 1.875 63.896 62.100 -0.133 0.000 1.146 124 T CB -0.256 68.551 68.868 -0.101 0.000 0.865 124 T HN 0.526 nan 8.240 nan 0.000 0.435 125 E N 1.077 121.158 120.200 -0.197 0.000 2.152 125 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 125 E C 2.432 178.887 176.600 -0.241 0.000 0.983 125 E CA 0.797 57.074 56.400 -0.205 0.000 0.818 125 E CB -0.122 29.439 29.700 -0.232 0.000 0.758 125 E HN 0.467 nan 8.360 nan 0.000 0.467 126 A N 0.551 123.160 122.820 -0.351 0.000 2.021 126 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 126 A C 2.066 179.596 177.584 -0.091 0.000 1.163 126 A CA 0.787 52.651 52.037 -0.289 0.000 0.676 126 A CB 0.341 19.075 19.000 -0.444 0.000 0.818 126 A HN 0.111 nan 8.150 nan 0.000 0.453 127 V N -2.681 117.197 119.914 -0.059 0.000 3.279 127 V HA -0.067 4.053 4.120 -0.000 0.000 0.213 127 V C 2.223 178.336 176.094 0.032 0.000 1.335 127 V CA 0.749 63.073 62.300 0.040 0.000 1.317 127 V CB -0.608 31.276 31.823 0.102 0.000 1.209 127 V HN 0.524 nan 8.190 nan 0.000 0.525 128 C N 0.682 119.973 119.300 -0.015 0.000 2.413 128 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 128 C C 2.754 177.736 174.990 -0.014 0.000 1.224 128 C CA 1.588 60.597 59.018 -0.016 0.000 1.732 128 C CB -0.749 26.962 27.740 -0.049 0.000 2.050 128 C HN 0.679 nan 8.230 nan 0.000 0.463 129 E N 1.396 121.574 120.200 -0.036 0.000 2.049 129 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 129 E C -0.210 176.379 176.600 -0.018 0.000 1.007 129 E CA 2.199 58.579 56.400 -0.032 0.000 0.809 129 E CB -1.451 28.219 29.700 -0.050 0.000 0.749 129 E HN 0.394 nan 8.360 nan 0.000 0.450 130 P HA -0.100 nan 4.420 nan 0.000 0.216 130 P C 1.379 178.687 177.300 0.013 0.000 1.150 130 P CA 1.120 64.217 63.100 -0.004 0.000 0.837 130 P CB -0.094 31.605 31.700 -0.003 0.000 0.786 131 L N -2.749 118.492 121.223 0.031 0.000 2.591 131 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 131 L C 1.165 178.053 176.870 0.030 0.000 1.133 131 L CA 0.121 54.988 54.840 0.044 0.000 0.880 131 L CB -0.920 41.195 42.059 0.093 0.000 1.033 131 L HN 0.100 nan 8.230 nan 0.000 0.450 135 T N 0.762 115.310 114.554 -0.010 0.000 3.252 135 T HA 0.332 4.682 4.350 -0.000 0.000 0.286 135 T C 0.364 175.059 174.700 -0.008 0.000 1.013 135 T CA 0.586 62.682 62.100 -0.008 0.000 0.914 135 T CB 0.470 69.337 68.868 -0.002 0.000 1.131 135 T HN 0.518 nan 8.240 nan 0.000 0.529 136 T N 3.950 118.493 114.554 -0.019 0.000 2.786 136 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 136 T C -0.153 174.525 174.700 -0.037 0.000 0.992 136 T CA -0.854 61.228 62.100 -0.031 0.000 0.954 136 T CB 1.228 70.064 68.868 -0.054 0.000 0.934 136 T HN 0.439 nan 8.240 nan 0.000 0.440 137 R N 1.929 122.412 120.500 -0.029 0.000 2.774 137 R HA 0.809 5.149 4.340 -0.000 0.000 0.272 137 R C -1.970 174.317 176.300 -0.021 0.000 1.000 137 R CA -1.225 54.857 56.100 -0.029 0.000 0.906 137 R CB 1.218 31.506 30.300 -0.019 0.000 1.227 137 R HN 0.409 nan 8.270 nan 0.000 0.468 138 L N 1.787 122.997 121.223 -0.022 0.000 2.377 138 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 138 L C -1.580 175.293 176.870 0.006 0.000 0.991 138 L CA -0.262 54.575 54.840 -0.005 0.000 0.851 138 L CB 1.569 43.633 42.059 0.009 0.000 1.218 138 L HN 0.657 nan 8.230 nan 0.000 0.420 139 D N 3.725 124.129 120.400 0.007 0.000 2.181 139 D HA 0.717 5.357 4.640 -0.000 0.000 0.248 139 D C 0.776 177.081 176.300 0.008 0.000 1.020 139 D CA 0.581 54.589 54.000 0.013 0.000 0.891 139 D CB 2.141 42.952 40.800 0.017 0.000 1.187 139 D HN 0.810 nan 8.370 nan 0.000 0.443 140 G N 0.643 109.451 108.800 0.014 0.000 2.229 140 G HA2 0.061 4.021 3.960 -0.000 0.000 0.189 140 G HA3 0.061 4.021 3.960 -0.000 0.000 0.189 140 G C 0.728 175.627 174.900 -0.001 0.000 1.000 140 G CA 0.249 45.352 45.100 0.005 0.000 0.663 140 G HN 1.137 nan 8.290 nan 0.000 0.493 141 G N 0.212 109.028 108.800 0.027 0.000 2.697 141 G HA2 0.019 3.979 3.960 -0.000 0.000 0.240 141 G HA3 0.019 3.979 3.960 -0.000 0.000 0.240 141 G C -0.778 174.123 174.900 0.002 0.000 1.346 141 G CA 0.486 45.615 45.100 0.050 0.000 0.887 141 G HN 0.667 nan 8.290 nan 0.000 0.569 142 P HA -0.027 nan 4.420 nan 0.000 0.217 142 P C 2.225 179.386 177.300 -0.231 0.000 1.148 142 P CA 2.929 65.882 63.100 -0.245 0.000 0.828 142 P CB -0.212 31.319 31.700 -0.281 0.000 0.783 143 A N -0.025 122.707 122.820 -0.147 0.000 1.986 143 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 143 A C 2.062 179.541 177.584 -0.175 0.000 1.171 143 A CA 2.073 54.049 52.037 -0.101 0.000 0.640 143 A CB -1.352 17.644 19.000 -0.007 0.000 0.811 143 A HN 0.253 nan 8.150 nan 0.000 0.451 144 A N -1.346 121.282 122.820 -0.321 0.000 2.500 144 A HA 0.635 4.955 4.320 -0.000 0.000 0.267 144 A C 1.710 178.885 177.584 -0.682 0.000 1.290 144 A CA 0.840 52.376 52.037 -0.835 0.000 0.928 144 A CB -0.501 18.163 19.000 -0.559 0.000 1.066 144 A HN 0.928 nan 8.150 nan 0.000 0.516 145 A N -0.471 122.142 122.820 -0.345 0.000 2.186 145 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 145 A C 1.833 179.395 177.584 -0.037 0.000 1.159 145 A CA 1.601 53.561 52.037 -0.128 0.000 0.680 145 A CB -0.421 18.435 19.000 -0.240 0.000 0.787 145 A HN 0.801 nan 8.150 nan 0.000 0.467 146 G N -2.362 106.315 108.800 -0.204 0.000 3.159 146 G HA2 0.355 4.315 3.960 -0.000 0.000 0.232 146 G HA3 0.355 4.315 3.960 -0.000 0.000 0.232 146 G C 0.528 175.452 174.900 0.039 0.000 1.116 146 G CA 0.766 45.826 45.100 -0.067 0.000 0.767 146 G HN 0.874 nan 8.290 nan 0.000 0.547 147 F N -3.765 116.198 119.950 0.021 0.000 3.064 147 F HA 0.293 4.820 4.527 -0.000 0.000 0.406 147 F C 1.412 177.234 175.800 0.037 0.000 1.027 147 F CA -0.161 57.851 58.000 0.021 0.000 0.960 147 F CB 0.025 39.050 39.000 0.042 0.000 1.418 147 F HN -0.092 nan 8.300 nan 0.000 0.536 148 G N 1.300 109.954 108.800 -0.244 0.000 3.124 148 G HA2 0.454 4.414 3.960 -0.000 0.000 0.212 148 G HA3 0.454 4.414 3.960 -0.000 0.000 0.212 148 G C 0.511 175.416 174.900 0.008 0.000 1.181 148 G CA 0.392 45.466 45.100 -0.043 0.000 0.803 148 G HN 0.612 nan 8.290 nan 0.000 0.529 149 A N 0.385 123.212 122.820 0.011 0.000 2.304 149 A HA 0.716 5.035 4.320 -0.000 0.000 0.271 149 A C 0.546 178.152 177.584 0.037 0.000 1.091 149 A CA 0.247 52.291 52.037 0.013 0.000 0.812 149 A CB 0.552 19.547 19.000 -0.009 0.000 1.056 149 A HN 0.568 nan 8.150 nan 0.000 0.489 150 T N -1.618 112.953 114.554 0.027 0.000 2.893 150 T HA 0.758 5.108 4.350 -0.000 0.000 0.293 150 T C -0.311 174.408 174.700 0.032 0.000 1.027 150 T CA -0.091 62.038 62.100 0.048 0.000 0.988 150 T CB 1.566 70.460 68.868 0.043 0.000 1.043 150 T HN 1.327 nan 8.240 nan 0.000 0.461 151 S N 0.589 116.326 115.700 0.061 0.000 2.755 151 S HA 0.868 5.338 4.470 -0.000 0.000 0.286 151 S C -1.141 173.521 174.600 0.104 0.000 1.207 151 S CA -0.116 58.111 58.200 0.045 0.000 0.892 151 S CB 1.143 64.343 63.200 0.001 0.000 1.240 151 S HN 1.552 nan 8.310 nan 0.000 0.525 152 T N -1.286 113.314 114.554 0.077 0.000 2.865 152 T HA 0.609 4.959 4.350 -0.000 0.000 0.294 152 T C 0.835 175.564 174.700 0.048 0.000 1.119 152 T CA -0.316 61.853 62.100 0.115 0.000 1.007 152 T CB 0.870 69.783 68.868 0.075 0.000 1.225 152 T HN 0.375 nan 8.240 nan 0.000 0.515 153 V N 1.268 121.203 119.914 0.034 0.000 2.407 153 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 153 V C 3.077 179.150 176.094 -0.034 0.000 1.055 153 V CA 2.370 64.642 62.300 -0.046 0.000 1.049 153 V CB -1.490 30.287 31.823 -0.077 0.000 0.662 153 V HN 1.062 nan 8.190 nan 0.000 0.455 154 A N 0.126 122.940 122.820 -0.010 0.000 1.877 154 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 154 A C 1.995 179.579 177.584 0.000 0.000 1.186 154 A CA 2.222 54.252 52.037 -0.011 0.000 0.620 154 A CB -0.680 18.318 19.000 -0.004 0.000 0.822 154 A HN 0.519 nan 8.150 nan 0.000 0.443 155 D N -0.106 120.301 120.400 0.011 0.000 2.117 155 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 155 D C 1.856 178.188 176.300 0.053 0.000 0.982 155 D CA 0.876 54.890 54.000 0.024 0.000 0.828 155 D CB -0.274 40.532 40.800 0.010 0.000 0.967 155 D HN 0.426 nan 8.370 nan 0.000 0.464 156 L N 0.197 121.441 121.223 0.034 0.000 2.291 156 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 156 L C 2.306 179.219 176.870 0.073 0.000 1.120 156 L CA 0.608 55.495 54.840 0.079 0.000 0.799 156 L CB -0.295 41.768 42.059 0.007 0.000 0.925 156 L HN -0.007 nan 8.230 nan 0.000 0.446 157 A N -0.267 122.554 122.820 0.002 0.000 1.930 157 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 157 A C 2.291 179.868 177.584 -0.012 0.000 1.175 157 A CA 1.276 53.289 52.037 -0.040 0.000 0.627 157 A CB -0.507 18.455 19.000 -0.063 0.000 0.815 157 A HN 0.184 nan 8.150 nan 0.000 0.443 158 V N -1.321 118.610 119.914 0.029 0.000 2.379 158 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 158 V C 2.237 178.379 176.094 0.079 0.000 1.044 158 V CA 1.867 64.191 62.300 0.039 0.000 1.036 158 V CB -0.894 30.959 31.823 0.050 0.000 0.664 158 V HN 0.624 nan 8.190 nan 0.000 0.453 159 F N 1.795 121.732 119.950 -0.023 0.000 2.134 159 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 159 F C 2.272 178.063 175.800 -0.015 0.000 1.097 159 F CA 1.250 59.249 58.000 -0.002 0.000 1.264 159 F CB -0.580 38.425 39.000 0.010 0.000 1.001 159 F HN 0.077 nan 8.300 nan 0.000 0.479 160 A N 0.205 122.984 122.820 -0.068 0.000 1.972 160 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 160 A C 2.500 179.971 177.584 -0.188 0.000 1.169 160 A CA 1.579 53.503 52.037 -0.188 0.000 0.635 160 A CB -1.789 17.131 19.000 -0.135 0.000 0.810 160 A HN 0.501 nan 8.150 nan 0.000 0.446 161 G N -0.446 108.278 108.800 -0.125 0.000 2.422 161 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 161 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 161 G C 1.250 176.073 174.900 -0.129 0.000 1.146 161 G CA 1.329 46.368 45.100 -0.102 0.000 0.769 161 G HN 0.571 nan 8.290 nan 0.000 0.547 162 D N -0.156 120.143 120.400 -0.168 0.000 2.269 162 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 162 D C 2.408 178.561 176.300 -0.245 0.000 0.963 162 D CA 0.341 54.234 54.000 -0.178 0.000 0.864 162 D CB -0.109 40.602 40.800 -0.148 0.000 0.936 162 D HN 0.322 nan 8.370 nan 0.000 0.505 163 L N -0.313 120.739 121.223 -0.285 0.000 2.418 163 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 163 L C 2.008 178.873 176.870 -0.009 0.000 1.125 163 L CA 0.247 55.017 54.840 -0.118 0.000 0.835 163 L CB 0.022 41.950 42.059 -0.219 0.000 0.953 163 L HN 0.158 nan 8.230 nan 0.000 0.454 164 L N -0.959 120.209 121.223 -0.091 0.000 2.298 164 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 164 L C 0.550 177.368 176.870 -0.086 0.000 1.084 164 L CA 0.374 55.194 54.840 -0.033 0.000 0.816 164 L CB 0.294 42.330 42.059 -0.038 0.000 0.967 164 L HN 0.119 nan 8.230 nan 0.000 0.460 165 R N 0.778 121.192 120.500 -0.144 0.000 2.680 165 R HA 0.287 4.627 4.340 -0.000 0.000 0.278 165 R C -2.595 173.599 176.300 -0.177 0.000 1.582 165 R CA -2.026 53.991 56.100 -0.138 0.000 1.177 165 R CB 0.543 30.799 30.300 -0.074 0.000 1.232 165 R HN -0.131 nan 8.270 nan 0.000 0.528 166 P HA -0.028 nan 4.420 nan 0.000 0.260 166 P C 0.331 177.586 177.300 -0.075 0.000 1.185 166 P CA 0.550 63.527 63.100 -0.206 0.000 0.763 166 P CB 1.248 32.804 31.700 -0.240 0.000 0.776 167 S N 1.879 117.557 115.700 -0.037 0.000 2.769 167 S HA 0.011 4.481 4.470 -0.000 0.000 0.258 167 S C 1.550 176.163 174.600 0.021 0.000 1.080 167 S CA 0.423 58.619 58.200 -0.007 0.000 0.943 167 S CB -0.201 62.992 63.200 -0.010 0.000 0.893 167 S HN 0.372 nan 8.310 nan 0.000 0.490 168 T N 2.044 116.623 114.554 0.041 0.000 2.867 168 T HA 0.133 4.483 4.350 -0.000 0.000 0.268 168 T C 0.640 175.390 174.700 0.084 0.000 1.057 168 T CA 1.382 63.526 62.100 0.074 0.000 1.136 168 T CB -0.091 68.852 68.868 0.125 0.000 0.874 168 T HN 0.563 nan 8.240 nan 0.000 0.466 169 V N -1.112 118.856 119.914 0.091 0.000 3.160 169 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 169 V C -0.022 176.120 176.094 0.081 0.000 1.181 169 V CA -1.435 60.924 62.300 0.099 0.000 1.047 169 V CB 1.723 33.632 31.823 0.143 0.000 1.068 169 V HN 0.202 nan 8.190 nan 0.000 0.441 170 S N 1.215 116.960 115.700 0.075 0.000 2.576 170 S HA 0.479 4.949 4.470 -0.000 0.000 0.272 170 S C 1.389 176.039 174.600 0.084 0.000 1.352 170 S CA 0.193 58.431 58.200 0.062 0.000 1.021 170 S CB 1.037 64.268 63.200 0.052 0.000 0.887 170 S HN 2.102 nan 8.310 nan 0.000 0.542 171 A N 0.745 123.604 122.820 0.066 0.000 2.019 171 A HA -0.007 4.312 4.320 -0.000 0.000 0.219 171 A C 1.449 179.094 177.584 0.102 0.000 1.164 171 A CA 1.471 53.558 52.037 0.083 0.000 0.644 171 A CB -0.777 18.254 19.000 0.051 0.000 0.805 171 A HN 0.884 nan 8.150 nan 0.000 0.449 175 A N 0.598 123.422 122.820 0.007 0.000 1.933 175 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 175 A C 1.959 179.481 177.584 -0.104 0.000 1.175 175 A CA 2.229 54.233 52.037 -0.056 0.000 0.628 175 A CB -0.543 18.464 19.000 0.012 0.000 0.814 175 A HN 0.558 nan 8.150 nan 0.000 0.444 176 D N -0.650 119.709 120.400 -0.068 0.000 2.162 176 D HA 0.104 4.744 4.640 -0.000 0.000 0.203 176 D C 2.015 178.261 176.300 -0.090 0.000 0.967 176 D CA 1.226 55.186 54.000 -0.066 0.000 0.840 176 D CB -0.167 40.609 40.800 -0.039 0.000 0.972 176 D HN 0.304 nan 8.370 nan 0.000 0.482 177 A N -0.392 122.359 122.820 -0.115 0.000 1.972 177 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 177 A C 2.117 179.617 177.584 -0.141 0.000 1.169 177 A CA 2.090 54.041 52.037 -0.143 0.000 0.635 177 A CB -0.905 18.016 19.000 -0.133 0.000 0.810 177 A HN 0.398 nan 8.150 nan 0.000 0.446 178 T N -3.183 111.194 114.554 -0.294 0.000 3.144 178 T HA 0.226 4.575 4.350 -0.000 0.000 0.249 178 T C 0.386 174.952 174.700 -0.223 0.000 1.089 178 T CA 0.454 62.290 62.100 -0.439 0.000 0.989 178 T CB -0.266 68.067 68.868 -0.891 0.000 0.992 178 T HN 0.155 nan 8.240 nan 0.000 0.540 179 T N 2.047 116.529 114.554 -0.121 0.000 2.859 179 T HA 0.497 4.847 4.350 -0.000 0.000 0.281 179 T C -0.129 174.570 174.700 -0.002 0.000 1.005 179 T CA -0.563 61.501 62.100 -0.060 0.000 1.025 179 T CB 2.036 70.869 68.868 -0.059 0.000 0.977 179 T HN 0.169 nan 8.240 nan 0.000 0.458 180 V N 4.424 124.350 119.914 0.019 0.000 2.557 180 V HA 0.090 4.210 4.120 -0.000 0.000 0.301 180 V C -0.293 175.843 176.094 0.070 0.000 1.026 180 V CA 0.407 62.752 62.300 0.075 0.000 1.137 180 V CB 0.498 32.362 31.823 0.067 0.000 0.917 180 V HN 0.694 nan 8.190 nan 0.000 0.484 181 Q N 6.114 126.006 119.800 0.153 0.000 2.271 181 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 181 Q C -0.325 175.852 176.000 0.295 0.000 0.936 181 Q CA -0.565 55.315 55.803 0.128 0.000 0.909 181 Q CB 1.391 30.275 28.738 0.243 0.000 1.253 181 Q HN 0.830 nan 8.270 nan 0.000 0.440 182 F N 0.800 120.753 119.950 0.005 0.000 2.807 182 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 182 F C -1.788 174.039 175.800 0.044 0.000 1.024 182 F CA -0.207 57.799 58.000 0.011 0.000 1.008 182 F CB -1.516 37.484 39.000 0.000 0.000 1.142 182 F HN 0.351 nan 8.300 nan 0.000 0.829 183 P HA 0.283 nan 4.420 nan 0.000 0.272 183 P C 1.070 178.432 177.300 0.103 0.000 1.240 183 P CA 0.986 64.148 63.100 0.104 0.000 0.791 183 P CB 1.182 32.910 31.700 0.047 0.000 0.978 184 G N -0.146 108.705 108.800 0.085 0.000 2.168 184 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 184 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 184 G C -0.039 174.913 174.900 0.086 0.000 0.977 184 G CA 0.013 45.156 45.100 0.072 0.000 0.659 184 G HN 0.469 nan 8.290 nan 0.000 0.533 185 L N 1.320 122.611 121.223 0.114 0.000 2.276 185 L HA 0.409 4.748 4.340 -0.000 0.000 0.286 185 L C 0.002 176.936 176.870 0.106 0.000 1.061 185 L CA -0.974 53.932 54.840 0.111 0.000 0.807 185 L CB 0.826 42.964 42.059 0.132 0.000 1.177 185 L HN 0.028 nan 8.230 nan 0.000 0.429 186 D N 1.940 122.391 120.400 0.085 0.000 2.383 186 D HA 0.692 5.332 4.640 -0.000 0.000 0.248 186 D C 0.274 176.629 176.300 0.091 0.000 1.170 186 D CA 0.069 54.119 54.000 0.084 0.000 0.977 186 D CB 2.033 42.871 40.800 0.063 0.000 1.120 186 D HN 0.698 nan 8.370 nan 0.000 0.481 187 G N -1.230 107.629 108.800 0.100 0.000 2.338 187 G HA2 0.326 4.286 3.960 -0.000 0.000 0.295 187 G HA3 0.326 4.286 3.960 -0.000 0.000 0.295 187 G C -1.482 173.490 174.900 0.120 0.000 1.461 187 G CA -0.735 44.426 45.100 0.101 0.000 0.817 187 G HN 0.315 nan 8.290 nan 0.000 0.556 188 V N 0.466 120.445 119.914 0.109 0.000 2.546 188 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 188 V C -0.035 176.151 176.094 0.154 0.000 1.050 188 V CA -0.498 61.873 62.300 0.119 0.000 0.981 188 V CB 1.405 33.281 31.823 0.089 0.000 0.990 188 V HN 0.746 nan 8.190 nan 0.000 0.474 189 L N 8.591 129.931 121.223 0.195 0.000 2.301 189 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 189 L C -2.484 174.514 176.870 0.214 0.000 1.022 189 L CA -1.974 53.016 54.840 0.248 0.000 0.854 189 L CB 1.196 43.458 42.059 0.338 0.000 1.226 189 L HN 0.397 nan 8.230 nan 0.000 0.429 190 P HA 0.116 nan 4.420 nan 0.000 0.257 190 P C 0.811 178.184 177.300 0.120 0.000 1.153 190 P CA 1.508 64.637 63.100 0.048 0.000 0.762 190 P CB 0.387 32.026 31.700 -0.101 0.000 0.743 191 G N 2.335 111.162 108.800 0.044 0.000 2.217 191 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 191 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 191 G C 0.286 174.953 174.900 -0.389 0.000 0.990 191 G CA -0.211 44.838 45.100 -0.086 0.000 0.627 191 G HN 0.515 nan 8.290 nan 0.000 0.522 192 Y N 1.182 121.524 120.300 0.070 0.000 2.715 192 Y HA 0.478 5.028 4.550 -0.000 0.000 0.255 192 Y C 1.643 177.576 175.900 0.055 0.000 1.139 192 Y CA 0.221 58.350 58.100 0.048 0.000 1.151 192 Y CB 0.655 39.136 38.460 0.034 0.000 1.201 192 Y HN 1.060 nan 8.280 nan 0.000 0.556 193 G N 0.772 109.648 108.800 0.128 0.000 2.633 193 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.263 193 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.263 193 G C -0.209 174.763 174.900 0.121 0.000 1.310 193 G CA -0.374 44.787 45.100 0.101 0.000 0.914 193 G HN 0.688 nan 8.290 nan 0.000 0.569 194 V N -2.168 117.802 119.914 0.093 0.000 2.649 194 V HA 0.711 4.831 4.120 -0.000 0.000 0.292 194 V C 0.041 176.193 176.094 0.095 0.000 1.055 194 V CA -0.409 61.946 62.300 0.092 0.000 1.023 194 V CB 1.668 33.531 31.823 0.068 0.000 0.992 194 V HN 0.823 nan 8.190 nan 0.000 0.480 195 Q N 3.977 123.840 119.800 0.105 0.000 2.337 195 Q HA 0.578 4.918 4.340 -0.000 0.000 0.266 195 Q C -0.902 175.142 176.000 0.073 0.000 1.023 195 Q CA -0.370 55.487 55.803 0.089 0.000 0.829 195 Q CB 2.616 31.421 28.738 0.111 0.000 1.306 195 Q HN 0.876 nan 8.270 nan 0.000 0.449 196 R N 2.431 122.959 120.500 0.047 0.000 2.407 196 R HA 0.422 4.762 4.340 -0.000 0.000 0.298 196 R C -2.023 174.292 176.300 0.024 0.000 1.166 196 R CA -1.275 54.850 56.100 0.041 0.000 1.006 196 R CB 1.417 31.737 30.300 0.034 0.000 1.145 196 R HN 0.455 nan 8.270 nan 0.000 0.538 197 P HA 0.156 nan 4.420 nan 0.000 0.284 197 P C -0.956 176.391 177.300 0.078 0.000 1.292 197 P CA -0.687 62.448 63.100 0.059 0.000 0.800 197 P CB 1.025 32.761 31.700 0.059 0.000 1.188 198 N N 0.059 118.838 118.700 0.132 0.000 2.886 198 N HA 0.102 4.842 4.740 -0.000 0.000 0.285 198 N C -0.902 174.779 175.510 0.285 0.000 1.706 198 N CA -0.415 52.757 53.050 0.204 0.000 0.904 198 N CB -0.035 38.603 38.487 0.251 0.000 1.224 198 N HN 0.203 nan 8.380 nan 0.000 0.488 199 D N 0.947 121.456 120.400 0.182 0.000 2.506 199 D HA -0.033 4.607 4.640 -0.000 0.000 0.234 199 D C -0.758 175.718 176.300 0.294 0.000 1.143 199 D CA 0.869 54.988 54.000 0.198 0.000 0.871 199 D CB 0.533 41.378 40.800 0.075 0.000 1.190 199 D HN 0.342 nan 8.370 nan 0.000 0.459 200 W N 0.709 122.103 121.300 0.157 0.000 3.372 200 W HA 0.450 5.110 4.660 -0.000 0.000 0.315 200 W C 0.146 176.785 176.519 0.200 0.000 1.223 200 W CA -0.798 56.677 57.345 0.216 0.000 1.202 200 W CB 1.969 31.591 29.460 0.269 0.000 1.367 200 W HN 0.431 nan 8.180 nan 0.000 0.531 201 G N 1.870 110.908 108.800 0.396 0.000 2.714 201 G HA2 0.430 4.390 3.960 -0.000 0.000 0.197 201 G HA3 0.430 4.390 3.960 -0.000 0.000 0.197 201 G C -0.675 174.406 174.900 0.301 0.000 1.449 201 G CA -0.716 44.543 45.100 0.264 0.000 1.065 201 G HN 0.342 nan 8.290 nan 0.000 0.575 202 L N 1.355 122.624 121.223 0.076 0.000 2.466 202 L HA 0.399 4.739 4.340 -0.000 0.000 0.248 202 L C 1.398 178.212 176.870 -0.093 0.000 1.240 202 L CA 0.619 55.456 54.840 -0.004 0.000 1.180 202 L CB 0.011 42.005 42.059 -0.108 0.000 1.413 202 L HN 0.990 nan 8.230 nan 0.000 0.406 203 G N 0.596 109.576 108.800 0.301 0.000 2.232 203 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.226 203 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.226 203 G C 0.160 175.542 174.900 0.802 0.000 0.996 203 G CA -0.514 44.921 45.100 0.559 0.000 0.626 203 G HN 0.348 nan 8.290 nan 0.000 0.509 204 F N 1.700 122.033 119.950 0.637 0.000 2.421 204 F HA 0.583 5.109 4.527 -0.000 0.000 0.337 204 F C 0.749 176.597 175.800 0.080 0.000 1.105 204 F CA -0.987 57.309 58.000 0.493 0.000 1.049 204 F CB 1.390 40.666 39.000 0.461 0.000 1.139 204 F HN 0.065 nan 8.300 nan 0.000 0.479 205 E N 3.288 123.449 120.200 -0.066 0.000 2.349 205 E HA 0.389 4.739 4.350 -0.000 0.000 0.265 205 E C -1.118 175.315 176.600 -0.278 0.000 1.064 205 E CA -0.397 55.388 56.400 -1.026 0.000 0.886 205 E CB 1.111 30.133 29.700 -1.131 0.000 1.036 205 E HN 0.543 nan 8.360 nan 0.000 0.413 206 I N 4.541 124.920 120.570 -0.318 0.000 2.389 206 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 206 I C 1.392 177.386 176.117 -0.204 0.000 0.999 206 I CA -0.549 60.690 61.300 -0.101 0.000 1.129 206 I CB 1.722 39.705 38.000 -0.028 0.000 1.288 206 I HN 0.665 nan 8.210 nan 0.000 0.444 207 R N 5.183 125.521 120.500 -0.269 0.000 2.088 207 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 207 R C 1.285 177.321 176.300 -0.441 0.000 1.136 207 R CA 2.640 58.412 56.100 -0.547 0.000 0.926 207 R CB -0.176 29.772 30.300 -0.586 0.000 0.837 207 R HN 0.918 nan 8.270 nan 0.000 0.429 208 N N -2.741 115.788 118.700 -0.286 0.000 2.065 208 N HA -0.276 4.464 4.740 -0.000 0.000 0.169 208 N C -0.579 174.784 175.510 -0.245 0.000 0.608 208 N CA 2.006 54.933 53.050 -0.205 0.000 1.363 208 N CB -1.602 36.798 38.487 -0.145 0.000 1.390 208 N HN 0.261 nan 8.380 nan 0.000 0.417 209 S N 0.160 115.725 115.700 -0.226 0.000 2.952 209 S HA 0.246 4.716 4.470 -0.000 0.000 0.251 209 S C -0.890 173.575 174.600 -0.225 0.000 1.021 209 S CA -0.470 57.603 58.200 -0.211 0.000 1.067 209 S CB 0.545 63.665 63.200 -0.134 0.000 1.002 209 S HN 0.318 nan 8.310 nan 0.000 0.574 210 K N 2.160 122.368 120.400 -0.320 0.000 2.469 210 K HA 0.364 4.684 4.320 -0.000 0.000 0.274 210 K C 0.084 176.548 176.600 -0.228 0.000 0.983 210 K CA 0.222 56.347 56.287 -0.269 0.000 0.974 210 K CB 0.464 32.748 32.500 -0.360 0.000 0.913 210 K HN 0.160 nan 8.250 nan 0.000 0.493 211 S N 2.269 117.910 115.700 -0.100 0.000 2.584 211 S HA 0.287 4.756 4.470 -0.000 0.000 0.280 211 S C -2.680 171.929 174.600 0.015 0.000 1.162 211 S CA -1.281 56.885 58.200 -0.057 0.000 0.951 211 S CB 0.912 64.070 63.200 -0.070 0.000 1.108 211 S HN 0.513 nan 8.310 nan 0.000 0.464 212 P HA 0.465 nan 4.420 nan 0.000 0.273 212 P C -0.934 176.353 177.300 -0.022 0.000 1.250 212 P CA -0.015 63.133 63.100 0.079 0.000 0.793 212 P CB 0.495 32.311 31.700 0.194 0.000 1.011 213 H N -1.714 117.122 119.070 -0.390 0.000 2.990 213 H HA 0.280 4.836 4.556 -0.000 0.000 0.336 213 H C 0.451 175.285 175.328 -0.823 0.000 1.306 213 H CA -0.704 54.781 56.048 -0.939 0.000 1.118 213 H CB 0.678 29.999 29.762 -0.735 0.000 1.856 213 H HN 0.522 nan 8.280 nan 0.000 0.538 214 W N 1.179 121.662 121.300 -1.362 0.000 2.658 214 W HA 0.100 4.760 4.660 0.000 0.000 0.263 214 W C 0.047 176.342 176.519 -0.373 0.000 1.274 214 W CA 0.661 57.630 57.345 -0.627 0.000 1.343 214 W CB -1.088 27.967 29.460 -0.676 0.000 1.106 214 W HN 0.535 nan 8.180 nan 0.000 0.615 215 T N 0.191 114.258 114.554 -0.812 0.000 2.729 215 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 215 T C 0.788 175.247 174.700 -0.400 0.000 1.013 215 T CA 0.068 61.751 62.100 -0.694 0.000 0.957 215 T CB 1.104 69.390 68.868 -0.970 0.000 1.130 215 T HN 0.089 nan 8.240 nan 0.000 0.526 216 G N -0.317 108.222 108.800 -0.436 0.000 2.444 216 G HA2 0.329 4.289 3.960 -0.000 0.000 0.268 216 G HA3 0.329 4.289 3.960 -0.000 0.000 0.268 216 G C 0.772 175.514 174.900 -0.264 0.000 1.203 216 G CA -0.621 44.326 45.100 -0.254 0.000 0.835 216 G HN 0.741 nan 8.290 nan 0.000 0.543 217 E N 0.649 120.750 120.200 -0.164 0.000 2.171 217 E HA -0.146 4.203 4.350 -0.000 0.000 0.197 217 E C 2.015 178.515 176.600 -0.166 0.000 0.997 217 E CA 1.095 57.405 56.400 -0.150 0.000 0.810 217 E CB -0.105 29.541 29.700 -0.091 0.000 0.738 217 E HN 0.435 nan 8.360 nan 0.000 0.467 218 C N 1.413 120.616 119.300 -0.162 0.000 2.697 218 C HA 0.175 4.635 4.460 -0.000 0.000 0.267 218 C C 0.948 175.805 174.990 -0.222 0.000 1.278 218 C CA -0.990 57.935 59.018 -0.154 0.000 1.708 218 C CB -1.301 26.380 27.740 -0.098 0.000 1.860 218 C HN 0.189 nan 8.230 nan 0.000 0.589 219 N N 2.438 120.935 118.700 -0.339 0.000 2.492 219 N HA 0.070 4.810 4.740 -0.000 0.000 0.262 219 N C 0.488 175.797 175.510 -0.335 0.000 1.202 219 N CA 0.469 53.241 53.050 -0.463 0.000 0.926 219 N CB 0.991 39.039 38.487 -0.733 0.000 1.078 219 N HN 0.567 nan 8.380 nan 0.000 0.454 220 S N 0.706 116.248 115.700 -0.264 0.000 2.580 220 S HA -0.031 4.439 4.470 -0.000 0.000 0.261 220 S C 1.595 176.075 174.600 -0.199 0.000 1.366 220 S CA 0.214 58.306 58.200 -0.179 0.000 0.996 220 S CB 0.395 63.531 63.200 -0.107 0.000 0.902 220 S HN 0.644 nan 8.310 nan 0.000 0.566 221 T N -1.160 113.303 114.554 -0.150 0.000 3.055 221 T HA 0.057 4.407 4.350 -0.000 0.000 0.265 221 T C 1.395 176.030 174.700 -0.109 0.000 1.111 221 T CA 0.424 62.432 62.100 -0.154 0.000 1.118 221 T CB -0.360 68.437 68.868 -0.118 0.000 0.909 221 T HN 0.695 nan 8.240 nan 0.000 0.501 222 R N 1.016 121.480 120.500 -0.060 0.000 2.310 222 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 222 R C 0.315 176.678 176.300 0.106 0.000 0.933 222 R CA 0.053 56.162 56.100 0.014 0.000 1.054 222 R CB -0.126 30.195 30.300 0.036 0.000 0.985 222 R HN 0.265 nan 8.270 nan 0.000 0.489 223 T N 2.692 117.242 114.554 -0.007 0.000 2.871 223 T HA 0.102 4.452 4.350 -0.000 0.000 0.296 223 T C -0.186 174.574 174.700 0.101 0.000 0.998 223 T CA 0.462 62.553 62.100 -0.015 0.000 1.162 223 T CB 0.054 68.745 68.868 -0.296 0.000 0.947 223 T HN 0.107 nan 8.240 nan 0.000 0.536 224 F N 0.239 120.200 119.950 0.020 0.000 2.654 224 F HA 0.982 5.509 4.527 -0.000 0.000 0.334 224 F C 0.539 176.458 175.800 0.197 0.000 1.078 224 F CA -0.765 57.275 58.000 0.067 0.000 0.986 224 F CB 1.081 40.127 39.000 0.077 0.000 1.362 224 F HN 0.803 nan 8.300 nan 0.000 0.498 225 G N -0.145 108.850 108.800 0.324 0.000 2.480 225 G HA2 0.369 4.329 3.960 -0.000 0.000 0.109 225 G HA3 0.369 4.329 3.960 -0.000 0.000 0.109 225 G C -1.945 173.279 174.900 0.541 0.000 1.172 225 G CA -0.219 45.086 45.100 0.341 0.000 1.091 225 G HN 1.252 nan 8.290 nan 0.000 0.464 226 H N -0.994 118.320 119.070 0.408 0.000 2.988 226 H HA 0.493 5.049 4.556 -0.000 0.000 0.284 226 H C -1.671 173.475 175.328 -0.304 0.000 1.284 226 H CA -0.011 56.119 56.048 0.138 0.000 1.431 226 H CB 1.289 31.182 29.762 0.218 0.000 1.954 226 H HN 1.010 nan 8.280 nan 0.000 0.509 227 F N 0.976 120.611 119.950 -0.525 0.000 2.618 227 F HA 0.879 5.406 4.527 -0.000 0.000 0.332 227 F C -0.288 175.468 175.800 -0.074 0.000 1.061 227 F CA -0.393 57.278 58.000 -0.548 0.000 0.974 227 F CB 1.654 39.968 39.000 -1.143 0.000 1.310 227 F HN 0.532 nan 8.300 nan 0.000 0.491 228 G N 0.553 109.263 108.800 -0.149 0.000 2.619 228 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 228 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 228 G C -0.877 174.022 174.900 -0.001 0.000 1.334 228 G CA -0.730 44.245 45.100 -0.209 0.000 0.934 228 G HN 0.641 nan 8.290 nan 0.000 0.476 229 Q N 0.008 119.784 119.800 -0.040 0.000 2.488 229 Q HA 0.069 4.409 4.340 -0.000 0.000 0.211 229 Q C 2.345 178.519 176.000 0.290 0.000 0.967 229 Q CA 0.795 56.695 55.803 0.161 0.000 0.926 229 Q CB 0.281 29.071 28.738 0.087 0.000 0.992 229 Q HN 0.430 nan 8.270 nan 0.000 0.506 230 S N -1.038 114.816 115.700 0.256 0.000 2.607 230 S HA 0.171 4.640 4.470 -0.000 0.000 0.224 230 S C 0.945 175.787 174.600 0.404 0.000 0.969 230 S CA 0.633 59.003 58.200 0.283 0.000 0.927 230 S CB 0.131 63.465 63.200 0.224 0.000 0.772 230 S HN 0.576 nan 8.310 nan 0.000 0.533 231 G N 0.627 109.766 108.800 0.565 0.000 2.207 231 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 231 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 231 G C 0.019 175.346 174.900 0.711 0.000 1.053 231 G CA -0.339 45.261 45.100 0.834 0.000 0.764 231 G HN 0.824 nan 8.290 nan 0.000 0.495 232 G N -0.879 108.207 108.800 0.477 0.000 2.672 232 G HA2 1.102 5.061 3.960 -0.000 0.000 0.292 232 G HA3 1.102 5.061 3.960 -0.000 0.000 0.292 232 G C -0.786 174.101 174.900 -0.021 0.000 1.375 232 G CA -0.257 44.865 45.100 0.037 0.000 0.890 232 G HN 1.612 nan 8.290 nan 0.000 0.476 233 F N -1.180 118.579 119.950 -0.318 0.000 2.773 233 F HA 0.839 5.366 4.527 -0.000 0.000 0.314 233 F C -1.751 173.929 175.800 -0.200 0.000 1.160 233 F CA -1.664 56.149 58.000 -0.312 0.000 0.920 233 F CB 1.684 40.376 39.000 -0.512 0.000 1.323 233 F HN 0.638 nan 8.300 nan 0.000 0.457 234 I N 2.877 123.631 120.570 0.307 0.000 2.649 234 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 234 I C -2.159 174.197 176.117 0.398 0.000 1.222 234 I CA -0.441 60.967 61.300 0.179 0.000 1.046 234 I CB 1.541 39.570 38.000 0.048 0.000 1.272 234 I HN 0.927 nan 8.210 nan 0.000 0.425 235 W N 6.907 128.381 121.300 0.289 0.000 2.864 235 W HA 0.802 5.462 4.660 -0.000 0.000 0.343 235 W C -2.273 174.140 176.519 -0.177 0.000 1.109 235 W CA -1.109 56.283 57.345 0.078 0.000 1.192 235 W CB 1.167 30.671 29.460 0.074 0.000 1.426 235 W HN 0.206 nan 8.180 nan 0.000 0.529 236 V N 2.428 122.322 119.914 -0.034 0.000 2.443 236 V HA 0.117 4.237 4.120 -0.000 0.000 0.293 236 V C -0.785 175.289 176.094 -0.034 0.000 1.021 236 V CA -0.278 61.897 62.300 -0.208 0.000 0.848 236 V CB 1.462 32.774 31.823 -0.851 0.000 0.998 236 V HN 0.537 nan 8.190 nan 0.000 0.424 237 D N 7.495 128.034 120.400 0.230 0.000 2.473 237 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 237 D C -1.380 175.007 176.300 0.146 0.000 1.089 237 D CA -1.962 52.113 54.000 0.125 0.000 0.883 237 D CB 2.335 43.164 40.800 0.048 0.000 1.029 237 D HN 0.248 nan 8.370 nan 0.000 0.517 238 P HA -0.147 nan 4.420 nan 0.000 0.222 238 P C 1.208 178.573 177.300 0.107 0.000 1.147 238 P CA 0.754 63.965 63.100 0.185 0.000 0.790 238 P CB 0.655 32.502 31.700 0.246 0.000 0.780 239 K N 0.441 120.885 120.400 0.073 0.000 2.076 239 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 239 K C 2.033 178.657 176.600 0.040 0.000 1.051 239 K CA 1.155 57.466 56.287 0.039 0.000 0.949 239 K CB -0.370 32.133 32.500 0.005 0.000 0.726 239 K HN -0.046 nan 8.250 nan 0.000 0.443 240 A N 0.688 123.538 122.820 0.049 0.000 2.251 240 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 240 A C 0.238 177.877 177.584 0.092 0.000 1.187 240 A CA 0.832 52.908 52.037 0.067 0.000 0.823 240 A CB -0.146 18.900 19.000 0.078 0.000 0.846 240 A HN 0.609 nan 8.150 nan 0.000 0.486 241 D N -1.531 118.924 120.400 0.093 0.000 2.811 241 D HA -0.150 4.490 4.640 -0.000 0.000 0.231 241 D C -0.376 175.977 176.300 0.087 0.000 1.157 241 D CA 0.963 55.014 54.000 0.085 0.000 0.716 241 D CB -1.449 39.389 40.800 0.063 0.000 1.077 241 D HN 0.461 nan 8.370 nan 0.000 0.428 242 L N -1.036 120.266 121.223 0.132 0.000 2.333 242 L HA 0.891 5.231 4.340 -0.000 0.000 0.263 242 L C 0.078 177.021 176.870 0.121 0.000 1.014 242 L CA -0.763 54.151 54.840 0.124 0.000 0.820 242 L CB 2.056 44.235 42.059 0.199 0.000 1.352 242 L HN 0.051 nan 8.230 nan 0.000 0.421 243 A N 1.790 124.551 122.820 -0.098 0.000 2.475 243 A HA 0.864 5.184 4.320 -0.000 0.000 0.301 243 A C -1.886 175.314 177.584 -0.640 0.000 1.059 243 A CA -0.424 51.421 52.037 -0.320 0.000 0.710 243 A CB 2.049 20.909 19.000 -0.234 0.000 1.288 243 A HN 0.482 nan 8.150 nan 0.000 0.408 244 L N 1.830 122.416 121.223 -1.061 0.000 2.410 244 L HA 0.764 5.104 4.340 -0.000 0.000 0.270 244 L C -1.468 174.997 176.870 -0.675 0.000 0.983 244 L CA -0.374 53.898 54.840 -0.947 0.000 0.822 244 L CB 2.104 43.383 42.059 -1.299 0.000 1.285 244 L HN 0.486 nan 8.230 nan 0.000 0.409 245 V N 5.368 124.970 119.914 -0.519 0.000 2.540 245 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 245 V C -0.819 174.907 176.094 -0.613 0.000 1.035 245 V CA -0.621 61.383 62.300 -0.494 0.000 0.873 245 V CB 2.000 33.636 31.823 -0.313 0.000 0.992 245 V HN 0.532 nan 8.190 nan 0.000 0.428 246 V N 6.286 125.668 119.914 -0.886 0.000 2.623 246 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 246 V C -0.733 174.944 176.094 -0.695 0.000 1.054 246 V CA -0.412 61.382 62.300 -0.843 0.000 0.882 246 V CB 1.983 33.102 31.823 -1.173 0.000 1.002 246 V HN 0.671 nan 8.190 nan 0.000 0.424 247 L N 4.636 125.516 121.223 -0.571 0.000 2.385 247 L HA 0.853 5.192 4.340 -0.000 0.000 0.273 247 L C -0.018 176.454 176.870 -0.663 0.000 0.990 247 L CA -0.336 54.080 54.840 -0.707 0.000 0.821 247 L CB 2.519 43.891 42.059 -1.145 0.000 1.279 247 L HN 0.823 nan 8.230 nan 0.000 0.412 248 T N -1.022 113.412 114.554 -0.201 0.000 2.901 248 T HA 0.669 5.019 4.350 -0.000 0.000 0.293 248 T C 0.134 175.072 174.700 0.395 0.000 1.084 248 T CA -0.422 61.792 62.100 0.191 0.000 1.008 248 T CB 2.137 71.291 68.868 0.477 0.000 1.170 248 T HN 0.554 nan 8.240 nan 0.000 0.509 249 A N 0.987 124.062 122.820 0.425 0.000 2.640 249 A HA 0.507 4.827 4.320 -0.000 0.000 0.282 249 A C 0.644 178.341 177.584 0.188 0.000 1.357 249 A CA -0.510 51.727 52.037 0.334 0.000 0.946 249 A CB -0.593 18.547 19.000 0.235 0.000 1.065 249 A HN 0.753 nan 8.150 nan 0.000 0.541 250 R N 0.743 121.367 120.500 0.207 0.000 2.538 250 R HA 0.310 4.650 4.340 -0.000 0.000 0.292 250 R C -1.655 174.854 176.300 0.347 0.000 1.008 250 R CA -0.685 55.479 56.100 0.107 0.000 0.896 250 R CB 0.939 31.068 30.300 -0.285 0.000 1.187 250 R HN 0.207 nan 8.270 nan 0.000 0.440 251 D N 3.371 123.949 120.400 0.296 0.000 2.478 251 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 251 D C -0.017 176.611 176.300 0.547 0.000 1.154 251 D CA 0.429 54.653 54.000 0.373 0.000 0.874 251 D CB 0.306 41.251 40.800 0.242 0.000 1.198 251 D HN 0.323 nan 8.370 nan 0.000 0.455 252 F N 1.076 121.225 119.950 0.332 0.000 2.629 252 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 252 F C 0.925 176.722 175.800 -0.004 0.000 1.125 252 F CA 0.948 59.002 58.000 0.089 0.000 1.330 252 F CB 0.364 39.409 39.000 0.076 0.000 1.071 252 F HN 0.285 nan 8.300 nan 0.000 0.595 253 G N 4.115 112.131 108.800 -1.307 0.000 2.554 253 G HA2 0.118 4.078 3.960 -0.000 0.000 0.306 253 G HA3 0.118 4.078 3.960 -0.000 0.000 0.306 253 G C -0.560 173.619 174.900 -1.202 0.000 1.320 253 G CA -0.351 44.232 45.100 -0.860 0.000 0.800 253 G HN 0.403 nan 8.290 nan 0.000 0.481 254 D N 0.061 120.091 120.400 -0.616 0.000 2.182 254 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 254 D C 2.264 178.247 176.300 -0.529 0.000 0.986 254 D CA 1.662 55.347 54.000 -0.524 0.000 0.847 254 D CB -0.143 40.500 40.800 -0.262 0.000 0.942 254 D HN 0.617 nan 8.370 nan 0.000 0.467 255 W N 1.268 122.313 121.300 -0.424 0.000 2.341 255 W HA -0.102 4.558 4.660 -0.000 0.000 0.283 255 W C 1.461 177.682 176.519 -0.497 0.000 1.215 255 W CA 1.138 58.260 57.345 -0.373 0.000 1.211 255 W CB -0.872 28.410 29.460 -0.298 0.000 1.131 255 W HN -0.028 nan 8.180 nan 0.000 0.552 256 A N 0.534 122.335 122.820 -1.699 0.000 2.169 256 A HA 0.149 4.469 4.320 -0.000 0.000 0.210 256 A C 1.923 178.839 177.584 -1.115 0.000 1.168 256 A CA 0.270 51.157 52.037 -1.917 0.000 0.813 256 A CB -0.575 16.471 19.000 -3.257 0.000 0.861 256 A HN 0.124 nan 8.150 nan 0.000 0.481 257 L N 0.472 121.198 121.223 -0.828 0.000 2.034 257 L HA -0.252 4.087 4.340 -0.000 0.000 0.217 257 L C 1.613 178.360 176.870 -0.206 0.000 1.077 257 L CA 2.260 56.850 54.840 -0.416 0.000 0.769 257 L CB -0.492 41.363 42.059 -0.339 0.000 0.890 257 L HN 0.378 nan 8.230 nan 0.000 0.435 258 D N -1.997 118.285 120.400 -0.196 0.000 2.324 258 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 258 D C 2.400 178.696 176.300 -0.008 0.000 0.984 258 D CA 0.315 54.272 54.000 -0.070 0.000 0.885 258 D CB 0.187 40.957 40.800 -0.050 0.000 0.996 258 D HN 0.225 nan 8.370 nan 0.000 0.505 259 L N -0.137 121.036 121.223 -0.083 0.000 2.046 259 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 259 L C 2.446 179.524 176.870 0.346 0.000 1.077 259 L CA 1.033 55.896 54.840 0.038 0.000 0.747 259 L CB -0.392 41.444 42.059 -0.372 0.000 0.896 259 L HN 0.112 nan 8.230 nan 0.000 0.432 260 W N 0.394 121.679 121.300 -0.025 0.000 2.355 260 W HA -0.071 4.589 4.660 -0.000 0.000 0.309 260 W C -0.147 176.461 176.519 0.147 0.000 1.206 260 W CA 0.679 58.130 57.345 0.176 0.000 1.284 260 W CB -2.371 27.120 29.460 0.053 0.000 1.145 260 W HN 0.131 nan 8.180 nan 0.000 0.502 261 P HA -0.100 nan 4.420 nan 0.000 0.217 261 P C 1.645 179.036 177.300 0.153 0.000 1.150 261 P CA 2.930 66.101 63.100 0.119 0.000 0.832 261 P CB -0.239 31.483 31.700 0.035 0.000 0.787 262 A N -0.254 122.684 122.820 0.198 0.000 1.858 262 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 262 A C 2.240 179.977 177.584 0.255 0.000 1.190 262 A CA 1.474 53.630 52.037 0.198 0.000 0.617 262 A CB -1.710 17.413 19.000 0.205 0.000 0.827 262 A HN 0.166 nan 8.150 nan 0.000 0.443 263 I N -0.366 120.430 120.570 0.378 0.000 2.286 263 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 263 I C 2.340 178.671 176.117 0.358 0.000 1.115 263 I CA 1.653 63.177 61.300 0.374 0.000 1.392 263 I CB -0.033 38.261 38.000 0.490 0.000 1.065 263 I HN 0.280 nan 8.210 nan 0.000 0.418 264 S N 0.697 116.641 115.700 0.407 0.000 2.356 264 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 264 S C 1.558 176.328 174.600 0.284 0.000 1.032 264 S CA 1.592 60.075 58.200 0.472 0.000 1.005 264 S CB -0.348 63.066 63.200 0.356 0.000 0.867 264 S HN 0.536 nan 8.310 nan 0.000 0.449 265 D N 1.551 122.044 120.400 0.155 0.000 2.144 265 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 265 D C 2.137 178.514 176.300 0.127 0.000 0.978 265 D CA 1.062 55.115 54.000 0.088 0.000 0.833 265 D CB -0.371 40.455 40.800 0.044 0.000 0.961 265 D HN 0.377 nan 8.370 nan 0.000 0.470 266 A N 0.801 123.718 122.820 0.161 0.000 1.877 266 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 266 A C 2.558 180.259 177.584 0.195 0.000 1.186 266 A CA 1.173 53.300 52.037 0.150 0.000 0.620 266 A CB -0.792 18.301 19.000 0.154 0.000 0.822 266 A HN 0.129 nan 8.150 nan 0.000 0.443 267 V N 0.132 120.210 119.914 0.273 0.000 2.295 267 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 267 V C 2.588 178.914 176.094 0.387 0.000 1.049 267 V CA 1.992 64.520 62.300 0.380 0.000 1.024 267 V CB -0.768 31.244 31.823 0.315 0.000 0.648 267 V HN 0.566 nan 8.190 nan 0.000 0.447 268 L N -0.003 121.404 121.223 0.305 0.000 2.012 268 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 268 L C 2.679 179.632 176.870 0.139 0.000 1.073 268 L CA 1.735 56.708 54.840 0.221 0.000 0.748 268 L CB -0.738 41.388 42.059 0.111 0.000 0.891 268 L HN 0.375 nan 8.230 nan 0.000 0.431 269 A N -0.846 122.034 122.820 0.099 0.000 1.969 269 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 269 A C 2.250 179.836 177.584 0.003 0.000 1.169 269 A CA 1.683 53.746 52.037 0.043 0.000 0.635 269 A CB -0.328 18.691 19.000 0.032 0.000 0.810 269 A HN 0.483 nan 8.150 nan 0.000 0.445 270 E N -1.745 118.448 120.200 -0.011 0.000 2.102 270 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 270 E C 0.836 177.210 176.600 -0.377 0.000 0.971 270 E CA 0.701 56.961 56.400 -0.232 0.000 0.821 270 E CB 0.014 29.492 29.700 -0.369 0.000 0.777 270 E HN 0.733 nan 8.360 nan 0.000 0.460 271 Y N 0.113 120.441 120.300 0.046 0.000 2.507 271 Y HA 0.162 4.712 4.550 -0.000 0.000 0.254 271 Y C 0.583 176.510 175.900 0.045 0.000 1.171 271 Y CA -0.042 58.082 58.100 0.040 0.000 1.238 271 Y CB 0.560 39.042 38.460 0.037 0.000 1.148 271 Y HN -0.137 nan 8.280 nan 0.000 0.525 272 T N 3.238 117.881 114.554 0.148 0.000 2.704 272 T HA -0.030 4.319 4.350 -0.000 0.000 0.271 272 T C 0.794 175.542 174.700 0.079 0.000 1.000 272 T CA -0.287 61.878 62.100 0.108 0.000 1.216 272 T CB -0.354 68.553 68.868 0.065 0.000 0.961 272 T HN 0.090 nan 8.240 nan 0.000 0.515 273 L N 0.000 121.274 121.223 0.084 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.877 54.840 0.062 0.000 0.813 273 L CB 0.000 42.093 42.059 0.057 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502