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_A 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 TLE 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 0.000 174.747 174.700 0.078 0.000 1.109 2 T CA 0.000 62.144 62.100 0.074 0.000 1.349 2 T CB 0.000 68.884 68.868 0.026 0.000 0.612 3 A N 1.673 124.561 122.820 0.115 0.000 1.908 3 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 3 A C 2.017 179.633 177.584 0.054 0.000 1.181 3 A CA 1.559 53.666 52.037 0.117 0.000 0.627 3 A CB -0.993 18.128 19.000 0.202 0.000 0.818 3 A HN 0.522 nan 8.150 nan 0.000 0.445 4 L N -0.553 120.691 121.223 0.035 0.000 2.456 4 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 4 L C 2.199 178.877 176.870 -0.321 0.000 1.148 4 L CA 0.959 55.724 54.840 -0.125 0.000 0.825 4 L CB -0.648 41.374 42.059 -0.062 0.000 0.937 4 L HN 0.507 nan 8.230 nan 0.000 0.450 5 E N -0.178 119.941 120.200 -0.135 0.000 2.265 5 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 5 E C 2.203 178.664 176.600 -0.231 0.000 0.996 5 E CA 0.823 57.135 56.400 -0.147 0.000 0.832 5 E CB -0.067 29.654 29.700 0.036 0.000 0.756 5 E HN 0.271 nan 8.360 nan 0.000 0.491 6 V N 1.058 120.872 119.914 -0.167 0.000 2.828 6 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 6 V C 1.835 177.749 176.094 -0.301 0.000 1.101 6 V CA 1.070 63.325 62.300 -0.075 0.000 1.123 6 V CB -0.204 31.682 31.823 0.105 0.000 0.704 6 V HN 0.200 nan 8.190 nan 0.000 0.493 7 L N 0.920 121.718 121.223 -0.708 0.000 2.131 7 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 7 L C 2.562 179.201 176.870 -0.385 0.000 1.092 7 L CA 2.137 56.386 54.840 -0.985 0.000 0.759 7 L CB -1.329 40.117 42.059 -1.022 0.000 0.903 7 L HN 0.395 nan 8.230 nan 0.000 0.435 8 G N -1.372 107.292 108.800 -0.227 0.000 2.470 8 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 8 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 8 G C 1.435 176.384 174.900 0.082 0.000 1.121 8 G CA 0.661 45.774 45.100 0.021 0.000 0.766 8 G HN 0.517 nan 8.290 nan 0.000 0.553 9 G N -1.181 107.690 108.800 0.118 0.000 3.233 9 G HA2 0.244 4.204 3.960 -0.000 0.000 0.234 9 G HA3 0.244 4.204 3.960 -0.000 0.000 0.234 9 G C -0.092 175.014 174.900 0.343 0.000 1.137 9 G CA -0.758 44.461 45.100 0.199 0.000 0.763 9 G HN 0.158 nan 8.290 nan 0.000 0.549 10 W N 1.567 122.910 121.300 0.071 0.000 2.218 10 W HA 0.360 5.020 4.660 -0.000 0.000 0.326 10 W C -1.657 174.867 176.519 0.009 0.000 1.276 10 W CA -2.686 54.718 57.345 0.098 0.000 1.210 10 W CB 0.920 30.479 29.460 0.164 0.000 1.143 10 W HN -0.051 nan 8.180 nan 0.000 0.563 11 P HA 0.067 nan 4.420 nan 0.000 0.226 11 P C -0.675 176.460 177.300 -0.274 0.000 1.783 11 P CA 0.275 63.329 63.100 -0.077 0.000 0.980 11 P CB -0.226 31.406 31.700 -0.112 0.000 1.967 12 V N -1.699 118.143 119.914 -0.120 0.000 2.962 12 V HA 0.528 4.648 4.120 -0.000 0.000 0.313 12 V C -1.950 174.137 176.094 -0.012 0.000 1.099 12 V CA -2.278 59.929 62.300 -0.156 0.000 0.971 12 V CB 1.531 33.323 31.823 -0.051 0.000 1.028 12 V HN -0.217 nan 8.190 nan 0.000 0.430 13 P HA 0.281 nan 4.420 nan 0.000 0.220 13 P C 0.244 177.594 177.300 0.084 0.000 1.148 13 P CA 1.786 64.907 63.100 0.036 0.000 0.803 13 P CB 0.180 31.900 31.700 0.033 0.000 0.782 14 A N -1.974 120.932 122.820 0.143 0.000 2.590 14 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 14 A C -1.724 176.029 177.584 0.281 0.000 1.050 14 A CA -0.032 52.127 52.037 0.203 0.000 0.697 14 A CB 0.811 19.934 19.000 0.206 0.000 1.277 14 A HN 0.100 nan 8.150 nan 0.000 0.411 15 A N -0.173 122.789 122.820 0.236 0.000 2.606 15 A HA 1.100 5.420 4.320 -0.000 0.000 0.293 15 A C -0.539 177.090 177.584 0.074 0.000 1.082 15 A CA 0.027 52.127 52.037 0.104 0.000 0.685 15 A CB 1.156 20.179 19.000 0.038 0.000 1.284 15 A HN 2.734 nan 8.150 nan 0.000 0.408 16 A N -0.386 122.367 122.820 -0.111 0.000 2.574 16 A HA 1.042 5.362 4.320 -0.000 0.000 0.297 16 A C -0.493 176.970 177.584 -0.203 0.000 1.062 16 A CA 0.119 52.120 52.037 -0.059 0.000 0.686 16 A CB 1.208 20.242 19.000 0.057 0.000 1.285 16 A HN 2.711 nan 8.150 nan 0.000 0.403 17 A N -0.114 122.616 122.820 -0.151 0.000 2.602 17 A HA 1.065 5.385 4.320 -0.000 0.000 0.290 17 A C -0.645 176.832 177.584 -0.178 0.000 1.114 17 A CA -0.061 51.836 52.037 -0.233 0.000 0.683 17 A CB 1.160 19.980 19.000 -0.300 0.000 1.281 17 A HN 2.707 nan 8.150 nan 0.000 0.416 18 A N -0.165 122.517 122.820 -0.231 0.000 2.547 18 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 18 A C -1.456 175.957 177.584 -0.285 0.000 1.056 18 A CA -0.372 51.537 52.037 -0.214 0.000 0.688 18 A CB 1.252 20.150 19.000 -0.169 0.000 1.282 18 A HN 1.580 nan 8.150 nan 0.000 0.400 19 V N 2.592 122.314 119.914 -0.320 0.000 2.398 19 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 19 V C -0.703 175.201 176.094 -0.316 0.000 1.026 19 V CA -0.209 61.850 62.300 -0.401 0.000 0.868 19 V CB 1.054 32.477 31.823 -0.666 0.000 0.982 19 V HN 0.663 nan 8.190 nan 0.000 0.443 20 I N 3.711 124.123 120.570 -0.263 0.000 2.530 20 I HA 0.823 4.993 4.170 -0.000 0.000 0.297 20 I C 0.642 176.680 176.117 -0.131 0.000 1.011 20 I CA 0.098 61.291 61.300 -0.177 0.000 1.107 20 I CB 1.931 39.841 38.000 -0.150 0.000 1.285 20 I HN 0.698 nan 8.210 nan 0.000 0.436 21 G N 4.134 112.881 108.800 -0.088 0.000 2.714 21 G HA2 0.591 4.551 3.960 -0.000 0.000 0.292 21 G HA3 0.591 4.551 3.960 -0.000 0.000 0.292 21 G C -2.229 172.650 174.900 -0.036 0.000 1.308 21 G CA -1.200 43.873 45.100 -0.044 0.000 0.964 21 G HN 0.398 nan 8.290 nan 0.000 0.484 22 P HA -0.082 nan 4.420 nan 0.000 0.221 22 P C 1.400 178.688 177.300 -0.020 0.000 1.145 22 P CA 1.558 64.647 63.100 -0.020 0.000 0.795 22 P CB 0.340 32.036 31.700 -0.007 0.000 0.775 23 A N -1.005 121.806 122.820 -0.016 0.000 2.195 23 A HA 0.512 4.832 4.320 -0.000 0.000 0.210 23 A C 1.175 178.746 177.584 -0.021 0.000 1.165 23 A CA 0.985 53.014 52.037 -0.014 0.000 0.806 23 A CB -0.409 18.588 19.000 -0.004 0.000 0.847 23 A HN 0.415 nan 8.150 nan 0.000 0.482 24 G N -2.029 106.751 108.800 -0.032 0.000 2.320 24 G HA2 0.248 4.208 3.960 -0.000 0.000 0.274 24 G HA3 0.248 4.208 3.960 -0.000 0.000 0.274 24 G C -0.939 173.925 174.900 -0.060 0.000 1.324 24 G CA -0.332 44.744 45.100 -0.041 0.000 0.957 24 G HN 0.569 nan 8.290 nan 0.000 0.481 25 V N 1.645 121.520 119.914 -0.065 0.000 2.479 25 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 25 V C 1.567 177.605 176.094 -0.094 0.000 1.031 25 V CA 0.220 62.465 62.300 -0.093 0.000 1.038 25 V CB 0.865 32.640 31.823 -0.081 0.000 0.981 25 V HN 0.610 nan 8.190 nan 0.000 0.478 26 L N 3.824 124.956 121.223 -0.152 0.000 2.416 26 L HA 0.522 4.862 4.340 -0.000 0.000 0.216 26 L C 0.850 177.629 176.870 -0.152 0.000 1.098 26 L CA 0.795 55.549 54.840 -0.144 0.000 0.840 26 L CB 0.041 41.965 42.059 -0.226 0.000 0.981 26 L HN 0.801 nan 8.230 nan 0.000 0.462 27 A N -0.473 122.221 122.820 -0.211 0.000 2.590 27 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 27 A C -0.557 176.951 177.584 -0.127 0.000 1.046 27 A CA -0.126 51.832 52.037 -0.132 0.000 0.684 27 A CB 1.090 20.015 19.000 -0.126 0.000 1.279 27 A HN 0.011 nan 8.150 nan 0.000 0.415 28 T N -1.201 113.318 114.554 -0.058 0.000 2.812 28 T HA 0.862 5.212 4.350 -0.000 0.000 0.294 28 T C -1.050 173.663 174.700 0.021 0.000 1.159 28 T CA -0.507 61.564 62.100 -0.049 0.000 1.008 28 T CB 1.901 70.736 68.868 -0.055 0.000 1.289 28 T HN 1.670 nan 8.240 nan 0.000 0.514 29 H N -0.951 118.063 119.070 -0.094 0.000 3.112 29 H HA 0.512 5.068 4.556 -0.000 0.000 0.347 29 H C 0.215 175.498 175.328 -0.075 0.000 1.188 29 H CA 0.734 56.732 56.048 -0.084 0.000 1.240 29 H CB 1.389 31.083 29.762 -0.113 0.000 1.920 29 H HN 1.610 nan 8.280 nan 0.000 0.535 30 G N 3.023 111.653 108.800 -0.283 0.000 2.725 30 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 30 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 30 G C -0.692 174.192 174.900 -0.026 0.000 1.357 30 G CA 0.004 45.071 45.100 -0.055 0.000 0.866 30 G HN 0.681 nan 8.290 nan 0.000 0.548 31 D N 0.521 120.948 120.400 0.046 0.000 2.393 31 D HA 0.460 5.100 4.640 -0.000 0.000 0.232 31 D C 2.001 178.353 176.300 0.087 0.000 1.192 31 D CA 0.630 54.656 54.000 0.042 0.000 0.882 31 D CB 0.372 41.192 40.800 0.034 0.000 1.038 31 D HN 0.778 nan 8.370 nan 0.000 0.499 32 T N 0.563 115.142 114.554 0.041 0.000 3.163 32 T HA 0.048 4.398 4.350 -0.000 0.000 0.260 32 T C 1.382 176.113 174.700 0.052 0.000 1.156 32 T CA 0.586 62.712 62.100 0.044 0.000 1.072 32 T CB 0.156 69.024 68.868 -0.001 0.000 0.937 32 T HN 0.252 nan 8.240 nan 0.000 0.528 33 A N 0.865 123.708 122.820 0.038 0.000 2.252 33 A HA 0.383 4.703 4.320 -0.000 0.000 0.213 33 A C 1.290 178.880 177.584 0.010 0.000 1.188 33 A CA -0.509 51.540 52.037 0.019 0.000 0.863 33 A CB -0.218 18.781 19.000 -0.002 0.000 0.893 33 A HN 0.507 nan 8.150 nan 0.000 0.495 34 R N 0.640 121.151 120.500 0.018 0.000 2.442 34 R HA 0.331 4.671 4.340 -0.000 0.000 0.291 34 R C -0.976 175.240 176.300 -0.141 0.000 1.069 34 R CA -0.051 55.986 56.100 -0.105 0.000 1.022 34 R CB 0.411 30.601 30.300 -0.184 0.000 0.976 34 R HN 0.052 nan 8.270 nan 0.000 0.443 35 V N 6.283 126.070 119.914 -0.212 0.000 2.555 35 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 35 V C -0.295 175.628 176.094 -0.286 0.000 1.044 35 V CA 0.349 62.571 62.300 -0.130 0.000 1.026 35 V CB 0.429 32.203 31.823 -0.082 0.000 0.981 35 V HN 0.573 nan 8.190 nan 0.000 0.480 36 F N 2.082 122.044 119.950 0.021 0.000 2.563 36 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 36 F C 0.468 176.296 175.800 0.047 0.000 1.076 36 F CA -0.761 57.263 58.000 0.040 0.000 0.921 36 F CB 1.665 40.691 39.000 0.043 0.000 1.209 36 F HN 0.519 nan 8.300 nan 0.000 0.462 37 A N 2.946 125.927 122.820 0.268 0.000 2.401 37 A HA 0.468 4.788 4.320 -0.000 0.000 0.259 37 A C 0.487 178.190 177.584 0.198 0.000 1.103 37 A CA -0.251 51.901 52.037 0.191 0.000 0.789 37 A CB 0.203 19.310 19.000 0.178 0.000 1.035 37 A HN 0.951 nan 8.150 nan 0.000 0.491 38 L N 1.817 123.128 121.223 0.146 0.000 2.477 38 L HA 0.259 4.599 4.340 -0.000 0.000 0.220 38 L C 1.784 178.724 176.870 0.116 0.000 1.106 38 L CA 0.733 55.641 54.840 0.113 0.000 0.851 38 L CB -1.046 41.052 42.059 0.064 0.000 0.994 38 L HN 1.044 nan 8.230 nan 0.000 0.462 39 A N 0.565 123.477 122.820 0.154 0.000 5.483 39 A HA -0.373 3.947 4.320 -0.000 0.000 0.309 39 A C 1.623 179.286 177.584 0.131 0.000 1.898 39 A CA 1.533 53.681 52.037 0.186 0.000 0.716 39 A CB -1.773 17.317 19.000 0.149 0.000 1.309 39 A HN 0.231 nan 8.150 nan 0.000 0.380 40 S N -0.758 114.981 115.700 0.065 0.000 2.537 40 S HA 0.067 4.537 4.470 -0.000 0.000 0.240 40 S C 1.439 175.924 174.600 -0.192 0.000 0.981 40 S CA 1.142 59.317 58.200 -0.041 0.000 0.948 40 S CB -0.390 62.805 63.200 -0.007 0.000 0.759 40 S HN 0.946 nan 8.310 nan 0.000 0.531 41 V N 1.577 121.456 119.914 -0.058 0.000 3.444 41 V HA -0.081 4.039 4.120 -0.000 0.000 0.271 41 V C 2.122 178.204 176.094 -0.021 0.000 1.188 41 V CA 1.344 63.630 62.300 -0.023 0.000 1.168 41 V CB -1.095 30.744 31.823 0.027 0.000 0.810 41 V HN 0.489 nan 8.190 nan 0.000 0.500 42 T N -0.313 114.226 114.554 -0.024 0.000 2.821 42 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 42 T C 1.978 176.719 174.700 0.069 0.000 1.046 42 T CA 1.105 63.213 62.100 0.014 0.000 1.139 42 T CB -0.125 68.758 68.868 0.025 0.000 0.871 42 T HN 0.490 nan 8.240 nan 0.000 0.454 43 K N 0.767 121.155 120.400 -0.020 0.000 2.059 43 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 43 K C -0.678 176.207 176.600 0.476 0.000 1.050 43 K CA 1.656 58.025 56.287 0.136 0.000 0.927 43 K CB -1.149 31.135 32.500 -0.360 0.000 0.714 43 K HN 0.309 nan 8.250 nan 0.000 0.447 44 P HA -0.136 nan 4.420 nan 0.000 0.218 44 P C 1.250 178.961 177.300 0.686 0.000 1.148 44 P CA 1.112 64.701 63.100 0.815 0.000 0.822 44 P CB 0.037 32.164 31.700 0.712 0.000 0.784 45 L N -1.477 119.894 121.223 0.247 0.000 2.027 45 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 45 L C 2.324 179.337 176.870 0.239 0.000 1.074 45 L CA 1.278 56.127 54.840 0.015 0.000 0.745 45 L CB -1.157 40.795 42.059 -0.179 0.000 0.898 45 L HN -0.140 nan 8.230 nan 0.000 0.433 46 V N 0.190 120.300 119.914 0.328 0.000 2.427 46 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 46 V C 2.770 179.044 176.094 0.299 0.000 1.051 46 V CA 1.695 64.240 62.300 0.407 0.000 1.048 46 V CB -0.848 31.242 31.823 0.445 0.000 0.666 46 V HN 0.459 nan 8.190 nan 0.000 0.456 47 A N 0.281 123.297 122.820 0.326 0.000 1.902 47 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 47 A C 2.311 179.983 177.584 0.146 0.000 1.181 47 A CA 2.167 54.284 52.037 0.134 0.000 0.623 47 A CB -0.518 18.568 19.000 0.144 0.000 0.818 47 A HN 0.438 nan 8.150 nan 0.000 0.443 48 R N 0.024 120.746 120.500 0.371 0.000 2.115 48 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 48 R C 2.114 178.583 176.300 0.281 0.000 1.111 48 R CA 1.653 57.993 56.100 0.401 0.000 0.976 48 R CB -0.792 29.907 30.300 0.666 0.000 0.870 48 R HN 0.416 nan 8.270 nan 0.000 0.445 49 A N -0.034 122.952 122.820 0.277 0.000 1.898 49 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 49 A C 2.293 180.067 177.584 0.317 0.000 1.181 49 A CA 1.572 53.781 52.037 0.286 0.000 0.620 49 A CB -0.888 18.274 19.000 0.270 0.000 0.819 49 A HN 0.421 nan 8.150 nan 0.000 0.442 50 A N -0.828 122.115 122.820 0.206 0.000 1.969 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 50 A C 2.083 179.701 177.584 0.057 0.000 1.169 50 A CA 1.559 53.643 52.037 0.079 0.000 0.635 50 A CB -0.437 18.522 19.000 -0.068 0.000 0.810 50 A HN 0.646 nan 8.150 nan 0.000 0.445 51 Q N -0.625 119.218 119.800 0.071 0.000 2.083 51 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 51 Q C 2.077 178.134 176.000 0.094 0.000 0.969 51 Q CA 1.510 57.347 55.803 0.056 0.000 0.838 51 Q CB -0.246 28.529 28.738 0.062 0.000 0.900 51 Q HN 0.477 nan 8.270 nan 0.000 0.436 52 V N 0.880 120.881 119.914 0.144 0.000 2.343 52 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 52 V C 2.225 178.421 176.094 0.169 0.000 1.051 52 V CA 1.761 64.148 62.300 0.145 0.000 1.036 52 V CB -0.933 30.976 31.823 0.144 0.000 0.654 52 V HN 0.400 nan 8.190 nan 0.000 0.451 53 A N -0.210 122.742 122.820 0.219 0.000 1.933 53 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 53 A C 2.393 180.020 177.584 0.070 0.000 1.175 53 A CA 2.053 54.188 52.037 0.164 0.000 0.628 53 A CB -0.639 18.371 19.000 0.018 0.000 0.814 53 A HN 0.345 nan 8.150 nan 0.000 0.444 54 V N 0.293 120.235 119.914 0.046 0.000 2.343 54 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 54 V C 2.378 178.491 176.094 0.032 0.000 1.051 54 V CA 2.178 64.491 62.300 0.021 0.000 1.036 54 V CB -0.783 31.044 31.823 0.006 0.000 0.654 54 V HN 0.619 nan 8.190 nan 0.000 0.451 55 E N -0.178 120.050 120.200 0.047 0.000 2.204 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 55 E C 2.083 178.710 176.600 0.046 0.000 0.989 55 E CA 1.048 57.474 56.400 0.043 0.000 0.824 55 E CB -0.089 29.640 29.700 0.049 0.000 0.756 55 E HN 0.703 nan 8.360 nan 0.000 0.477 56 E N -0.451 119.787 120.200 0.064 0.000 2.285 56 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 56 E C 1.228 177.855 176.600 0.045 0.000 0.997 56 E CA 0.450 56.889 56.400 0.064 0.000 0.845 56 E CB 0.245 30.008 29.700 0.104 0.000 0.782 56 E HN 0.380 nan 8.360 nan 0.000 0.491 57 G N 0.422 109.243 108.800 0.036 0.000 2.176 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.232 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.232 57 G C 1.112 176.020 174.900 0.013 0.000 0.986 57 G CA 0.302 45.415 45.100 0.020 0.000 0.643 57 G HN 0.197 nan 8.290 nan 0.000 0.522 58 V N -0.021 119.904 119.914 0.018 0.000 2.324 58 V HA 0.069 4.189 4.120 -0.000 0.000 0.250 58 V C 1.777 177.855 176.094 -0.026 0.000 1.060 58 V CA 2.436 64.733 62.300 -0.005 0.000 1.042 58 V CB -0.481 31.328 31.823 -0.023 0.000 0.650 58 V HN 1.450 nan 8.190 nan 0.000 0.450 59 V N -3.662 116.237 119.914 -0.025 0.000 3.202 59 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 59 V C -1.198 174.885 176.094 -0.019 0.000 1.283 59 V CA -1.205 61.076 62.300 -0.032 0.000 1.065 59 V CB 2.272 34.061 31.823 -0.056 0.000 1.079 59 V HN 0.196 nan 8.190 nan 0.000 0.448 60 N N 0.168 118.857 118.700 -0.019 0.000 2.381 60 N HA 0.578 5.318 4.740 -0.000 0.000 0.294 60 N C 0.295 175.796 175.510 -0.014 0.000 1.216 60 N CA -0.650 52.393 53.050 -0.012 0.000 0.803 60 N CB 1.875 40.358 38.487 -0.006 0.000 1.372 60 N HN 0.583 nan 8.380 nan 0.000 0.500 61 L N 0.898 122.113 121.223 -0.014 0.000 2.141 61 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 61 L C 1.077 177.958 176.870 0.018 0.000 1.094 61 L CA 1.717 56.549 54.840 -0.012 0.000 0.763 61 L CB -0.519 41.522 42.059 -0.029 0.000 0.908 61 L HN 0.506 nan 8.230 nan 0.000 0.437 62 D N -1.558 118.853 120.400 0.019 0.000 2.339 62 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 62 D C 0.457 176.780 176.300 0.039 0.000 1.050 62 D CA 0.142 54.170 54.000 0.046 0.000 0.856 62 D CB 0.029 40.848 40.800 0.033 0.000 0.922 62 D HN 0.202 nan 8.370 nan 0.000 0.518 63 T N 3.204 117.768 114.554 0.016 0.000 2.867 63 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 63 T C -2.385 172.315 174.700 0.001 0.000 0.989 63 T CA -0.882 61.218 62.100 0.000 0.000 1.159 63 T CB 1.006 69.864 68.868 -0.018 0.000 0.928 63 T HN -0.068 nan 8.240 nan 0.000 0.538 64 P HA 0.350 nan 4.420 nan 0.000 0.263 64 P C -1.130 176.147 177.300 -0.037 0.000 1.195 64 P CA 0.056 63.143 63.100 -0.020 0.000 0.762 64 P CB 0.448 32.135 31.700 -0.023 0.000 0.799 65 A N 3.171 125.961 122.820 -0.050 0.000 2.532 65 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 65 A C 0.028 177.567 177.584 -0.075 0.000 1.058 65 A CA 0.131 52.128 52.037 -0.066 0.000 0.729 65 A CB 0.931 19.883 19.000 -0.081 0.000 1.285 65 A HN 0.820 nan 8.150 nan 0.000 0.396 66 G N 1.978 110.738 108.800 -0.066 0.000 2.512 66 G HA2 0.096 4.056 3.960 -0.000 0.000 0.210 66 G HA3 0.096 4.056 3.960 -0.000 0.000 0.210 66 G C -2.822 172.051 174.900 -0.046 0.000 1.295 66 G CA -0.236 44.834 45.100 -0.050 0.000 0.934 66 G HN 0.935 nan 8.290 nan 0.000 0.554 67 P HA 0.355 nan 4.420 nan 0.000 0.270 67 P C -2.313 174.940 177.300 -0.078 0.000 1.227 67 P CA -0.543 62.525 63.100 -0.052 0.000 0.788 67 P CB -0.046 31.621 31.700 -0.055 0.000 0.926 68 P HA 0.050 nan 4.420 nan 0.000 0.261 68 P C 0.869 178.114 177.300 -0.091 0.000 1.183 68 P CA 1.548 64.610 63.100 -0.063 0.000 0.761 68 P CB -0.072 31.602 31.700 -0.043 0.000 0.785 69 G N 1.734 110.474 108.800 -0.101 0.000 2.175 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 69 G C 0.421 175.146 174.900 -0.293 0.000 0.982 69 G CA 0.175 45.196 45.100 -0.132 0.000 0.641 69 G HN 0.755 nan 8.290 nan 0.000 0.527 70 S N 0.326 115.842 115.700 -0.308 0.000 2.617 70 S HA 0.823 5.293 4.470 -0.000 0.000 0.283 70 S C 0.486 174.951 174.600 -0.226 0.000 1.189 70 S CA 1.050 58.954 58.200 -0.494 0.000 1.036 70 S CB 1.469 64.491 63.200 -0.297 0.000 1.014 70 S HN 1.448 nan 8.310 nan 0.000 0.522 71 T N -0.003 114.531 114.554 -0.034 0.000 2.831 71 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 71 T C 1.093 175.867 174.700 0.124 0.000 1.070 71 T CA -0.597 61.583 62.100 0.133 0.000 1.010 71 T CB 0.494 69.515 68.868 0.256 0.000 1.264 71 T HN 0.298 nan 8.240 nan 0.000 0.532 72 V N 1.037 120.980 119.914 0.047 0.000 2.332 72 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 72 V C 3.015 179.113 176.094 0.006 0.000 1.055 72 V CA 2.335 64.622 62.300 -0.021 0.000 1.038 72 V CB -0.949 30.844 31.823 -0.050 0.000 0.651 72 V HN 0.904 nan 8.190 nan 0.000 0.450 73 R N -0.830 119.714 120.500 0.074 0.000 2.105 73 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 73 R C 2.274 178.674 176.300 0.166 0.000 1.135 73 R CA 2.053 58.201 56.100 0.081 0.000 0.967 73 R CB -0.278 30.049 30.300 0.045 0.000 0.861 73 R HN 0.645 nan 8.270 nan 0.000 0.442 74 H N 0.044 119.196 119.070 0.135 0.000 2.389 74 H HA -0.053 4.503 4.556 0.000 0.000 0.299 74 H C 1.978 177.239 175.328 -0.113 0.000 1.081 74 H CA 1.642 57.662 56.048 -0.048 0.000 1.345 74 H CB -0.065 29.605 29.762 -0.153 0.000 1.393 74 H HN 0.147 nan 8.280 nan 0.000 0.520 75 L N -0.268 120.963 121.223 0.014 0.000 2.056 75 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 75 L C 2.072 178.817 176.870 -0.208 0.000 1.078 75 L CA 0.934 55.708 54.840 -0.111 0.000 0.749 75 L CB -0.414 41.546 42.059 -0.165 0.000 0.901 75 L HN 0.251 nan 8.230 nan 0.000 0.433 76 L N -0.255 120.853 121.223 -0.192 0.000 2.083 76 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 76 L C 2.397 179.209 176.870 -0.096 0.000 1.083 76 L CA 1.090 55.824 54.840 -0.178 0.000 0.752 76 L CB -0.460 41.522 42.059 -0.129 0.000 0.899 76 L HN 0.235 nan 8.230 nan 0.000 0.433 77 A N -2.755 120.037 122.820 -0.047 0.000 2.345 77 A HA 0.039 4.359 4.320 -0.000 0.000 0.225 77 A C 0.268 177.798 177.584 -0.090 0.000 1.243 77 A CA -0.248 51.831 52.037 0.071 0.000 0.875 77 A CB -0.364 18.834 19.000 0.331 0.000 0.929 77 A HN 0.549 nan 8.150 nan 0.000 0.502 78 H N -0.020 118.996 119.070 -0.090 0.000 2.826 78 H HA -0.134 4.422 4.556 -0.000 0.000 0.306 78 H C 0.734 175.968 175.328 -0.158 0.000 1.235 78 H CA 1.335 57.270 56.048 -0.188 0.000 1.150 78 H CB -2.309 27.202 29.762 -0.419 0.000 1.409 78 H HN 0.707 nan 8.280 nan 0.000 0.420 79 T N -4.135 110.347 114.554 -0.121 0.000 3.231 79 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 79 T C 1.637 176.254 174.700 -0.137 0.000 1.001 79 T CA 0.318 62.287 62.100 -0.219 0.000 0.920 79 T CB 0.191 68.663 68.868 -0.659 0.000 1.140 79 T HN 0.318 nan 8.240 nan 0.000 0.525 80 S N 0.917 116.576 115.700 -0.069 0.000 2.515 80 S HA 0.313 4.783 4.470 -0.000 0.000 0.231 80 S C 2.163 176.711 174.600 -0.087 0.000 0.987 80 S CA 0.679 58.828 58.200 -0.084 0.000 0.936 80 S CB -0.913 62.253 63.200 -0.056 0.000 0.766 80 S HN 1.473 nan 8.310 nan 0.000 0.528 81 G N 0.123 108.886 108.800 -0.062 0.000 2.179 81 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 81 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 81 G C -0.138 174.744 174.900 -0.030 0.000 0.977 81 G CA 0.219 45.290 45.100 -0.048 0.000 0.641 81 G HN 0.524 nan 8.290 nan 0.000 0.533 82 L N 1.378 122.592 121.223 -0.015 0.000 2.417 82 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 82 L C 1.304 178.174 176.870 0.001 0.000 1.158 82 L CA 0.327 55.177 54.840 0.016 0.000 0.819 82 L CB 0.682 42.787 42.059 0.077 0.000 1.112 82 L HN 0.648 nan 8.230 nan 0.000 0.458 86 S N 0.274 115.921 115.700 -0.088 0.000 2.709 86 S HA 0.286 4.756 4.470 -0.000 0.000 0.302 86 S C -0.091 174.033 174.600 -0.793 0.000 1.127 86 S CA -0.678 57.251 58.200 -0.452 0.000 0.905 86 S CB 2.989 66.043 63.200 -0.245 0.000 1.151 86 S HN -0.003 nan 8.310 nan 0.000 0.510 87 D N 0.717 120.458 120.400 -1.098 0.000 2.948 87 D HA 0.136 4.776 4.640 -0.000 0.000 0.241 87 D C -0.065 176.085 176.300 -0.249 0.000 1.198 87 D CA 0.146 53.732 54.000 -0.690 0.000 0.926 87 D CB -0.552 39.989 40.800 -0.433 0.000 1.151 87 D HN 0.478 nan 8.370 nan 0.000 0.441 88 Q N 0.291 119.973 119.800 -0.196 0.000 2.314 88 Q HA 0.568 4.908 4.340 -0.000 0.000 0.259 88 Q C -1.168 174.798 176.000 -0.058 0.000 0.951 88 Q CA -0.836 54.906 55.803 -0.102 0.000 0.909 88 Q CB 1.529 30.214 28.738 -0.088 0.000 1.236 88 Q HN 0.151 nan 8.270 nan 0.000 0.444 89 A N 5.767 128.562 122.820 -0.041 0.000 2.343 89 A HA 0.370 4.690 4.320 -0.000 0.000 0.305 89 A C -0.016 177.551 177.584 -0.029 0.000 1.308 89 A CA -0.336 51.683 52.037 -0.030 0.000 0.949 89 A CB -0.103 18.880 19.000 -0.029 0.000 1.148 89 A HN 0.996 nan 8.150 nan 0.000 0.545 90 L N 1.420 122.627 121.223 -0.027 0.000 2.616 90 L HA 0.398 4.738 4.340 -0.000 0.000 0.229 90 L C 0.965 177.824 176.870 -0.020 0.000 1.110 90 L CA 0.726 55.553 54.840 -0.022 0.000 0.884 90 L CB -0.023 42.024 42.059 -0.020 0.000 1.115 90 L HN 0.771 nan 8.230 nan 0.000 0.481 91 A N -0.197 122.608 122.820 -0.024 0.000 2.599 91 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 91 A C -0.970 176.594 177.584 -0.034 0.000 1.101 91 A CA -0.747 51.276 52.037 -0.024 0.000 0.674 91 A CB 1.063 20.051 19.000 -0.020 0.000 1.277 91 A HN 0.048 nan 8.150 nan 0.000 0.419 92 R N 0.690 121.172 120.500 -0.030 0.000 2.389 92 R HA 0.401 4.741 4.340 -0.000 0.000 0.295 92 R C -2.552 173.716 176.300 -0.054 0.000 1.075 92 R CA -1.431 54.646 56.100 -0.038 0.000 1.005 92 R CB 0.124 30.412 30.300 -0.021 0.000 0.987 92 R HN 0.374 nan 8.270 nan 0.000 0.452 93 P HA -0.131 nan 4.420 nan 0.000 0.261 93 P C 0.711 177.984 177.300 -0.045 0.000 1.165 93 P CA 1.236 64.248 63.100 -0.147 0.000 0.759 93 P CB 0.496 31.991 31.700 -0.342 0.000 0.772 94 G N 2.258 111.022 108.800 -0.060 0.000 2.205 94 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 94 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 94 G C 1.049 175.929 174.900 -0.035 0.000 0.980 94 G CA 0.807 45.825 45.100 -0.137 0.000 0.632 94 G HN 0.627 nan 8.290 nan 0.000 0.533 95 T N -2.769 111.773 114.554 -0.021 0.000 2.976 95 T HA 0.413 4.762 4.350 -0.000 0.000 0.257 95 T C 1.160 175.864 174.700 0.006 0.000 1.051 95 T CA 0.981 63.087 62.100 0.009 0.000 1.141 95 T CB 0.406 69.279 68.868 0.008 0.000 0.881 95 T HN 0.492 nan 8.240 nan 0.000 0.461 96 R N 0.469 120.959 120.500 -0.017 0.000 2.807 96 R HA 0.711 5.051 4.340 -0.000 0.000 0.276 96 R C -0.702 175.591 176.300 -0.012 0.000 0.979 96 R CA -0.904 55.195 56.100 -0.001 0.000 0.928 96 R CB 2.520 32.821 30.300 0.001 0.000 1.191 96 R HN 0.224 nan 8.270 nan 0.000 0.471 100 S N 4.631 119.873 115.700 -0.762 0.000 2.572 100 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 100 S C -0.427 173.925 174.600 -0.414 0.000 1.150 100 S CA -0.447 57.503 58.200 -0.417 0.000 0.944 100 S CB 1.067 64.212 63.200 -0.092 0.000 1.071 100 S HN 0.899 nan 8.310 nan 0.000 0.479 101 N N 2.216 120.730 118.700 -0.311 0.000 2.173 101 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 101 N C 1.192 176.750 175.510 0.079 0.000 1.025 101 N CA 0.793 53.791 53.050 -0.088 0.000 0.852 101 N CB -0.206 38.339 38.487 0.097 0.000 0.998 101 N HN 0.747 nan 8.380 nan 0.000 0.427 102 Y N 1.706 122.004 120.300 -0.004 0.000 2.333 102 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 102 Y C 2.279 178.190 175.900 0.019 0.000 1.144 102 Y CA 1.290 59.407 58.100 0.028 0.000 1.228 102 Y CB -0.401 38.066 38.460 0.012 0.000 0.985 102 Y HN -0.005 nan 8.280 nan 0.000 0.542 103 G N -0.682 108.138 108.800 0.033 0.000 2.422 103 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 103 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 103 G C 1.340 176.228 174.900 -0.019 0.000 1.146 103 G CA 0.819 45.918 45.100 -0.002 0.000 0.769 103 G HN 0.413 nan 8.290 nan 0.000 0.547 104 F N 1.800 121.619 119.950 -0.219 0.000 2.456 104 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 104 F C 3.060 178.660 175.800 -0.334 0.000 1.104 104 F CA 1.333 59.192 58.000 -0.236 0.000 1.435 104 F CB -0.453 38.461 39.000 -0.143 0.000 1.078 104 F HN 0.228 nan 8.300 nan 0.000 0.546 105 T N -3.299 111.124 114.554 -0.219 0.000 2.857 105 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 105 T C 2.074 176.502 174.700 -0.454 0.000 1.048 105 T CA 1.345 63.232 62.100 -0.356 0.000 1.139 105 T CB -1.028 67.611 68.868 -0.382 0.000 0.874 105 T HN 0.050 nan 8.240 nan 0.000 0.455 106 V N 1.607 121.202 119.914 -0.532 0.000 2.427 106 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 106 V C 2.545 178.439 176.094 -0.334 0.000 1.051 106 V CA 1.431 63.488 62.300 -0.405 0.000 1.048 106 V CB -0.894 30.729 31.823 -0.333 0.000 0.666 106 V HN 0.391 nan 8.190 nan 0.000 0.456 107 L N 1.153 122.150 121.223 -0.376 0.000 1.994 107 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 107 L C 2.481 179.055 176.870 -0.494 0.000 1.071 107 L CA 2.454 57.044 54.840 -0.417 0.000 0.745 107 L CB -0.997 40.723 42.059 -0.566 0.000 0.892 107 L HN 0.199 nan 8.230 nan 0.000 0.431 108 A N -0.866 121.539 122.820 -0.692 0.000 1.933 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 108 A C 2.161 179.411 177.584 -0.557 0.000 1.175 108 A CA 1.863 53.235 52.037 -1.109 0.000 0.628 108 A CB -0.677 17.480 19.000 -1.405 0.000 0.814 108 A HN 0.642 nan 8.150 nan 0.000 0.444 109 E N -0.185 119.791 120.200 -0.374 0.000 2.110 109 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 109 E C 2.317 178.814 176.600 -0.170 0.000 0.988 109 E CA 1.290 57.561 56.400 -0.215 0.000 0.804 109 E CB -0.126 29.463 29.700 -0.186 0.000 0.745 109 E HN 0.606 nan 8.360 nan 0.000 0.458 110 S N 0.413 115.994 115.700 -0.197 0.000 2.355 110 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 110 S C 2.239 176.750 174.600 -0.149 0.000 1.031 110 S CA 0.925 59.033 58.200 -0.152 0.000 0.993 110 S CB -0.186 62.921 63.200 -0.154 0.000 0.859 110 S HN 0.056 nan 8.310 nan 0.000 0.453 111 V N 2.001 121.804 119.914 -0.186 0.000 2.332 111 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 111 V C 2.590 178.572 176.094 -0.187 0.000 1.055 111 V CA 2.033 64.206 62.300 -0.211 0.000 1.038 111 V CB -0.750 30.958 31.823 -0.191 0.000 0.651 111 V HN 0.496 nan 8.190 nan 0.000 0.450 112 Q N 0.100 119.854 119.800 -0.077 0.000 2.020 112 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 112 Q C 2.505 178.483 176.000 -0.036 0.000 0.982 112 Q CA 2.223 58.019 55.803 -0.011 0.000 0.838 112 Q CB -0.152 28.610 28.738 0.039 0.000 0.899 112 Q HN 0.592 nan 8.270 nan 0.000 0.423 113 R N -0.193 120.276 120.500 -0.052 0.000 2.073 113 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 113 R C 1.881 178.156 176.300 -0.042 0.000 1.134 113 R CA 1.654 57.729 56.100 -0.041 0.000 0.952 113 R CB -0.008 30.264 30.300 -0.047 0.000 0.850 113 R HN 0.237 nan 8.270 nan 0.000 0.433 114 E N 0.261 120.424 120.200 -0.062 0.000 2.208 114 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 114 E C 1.871 178.444 176.600 -0.046 0.000 0.988 114 E CA 1.486 57.854 56.400 -0.053 0.000 0.828 114 E CB 0.089 29.750 29.700 -0.065 0.000 0.763 114 E HN 0.497 nan 8.360 nan 0.000 0.478 115 S N -1.227 114.433 115.700 -0.065 0.000 2.486 115 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 115 S C 1.690 176.301 174.600 0.018 0.000 1.011 115 S CA 0.697 58.879 58.200 -0.029 0.000 0.921 115 S CB 0.391 63.529 63.200 -0.103 0.000 0.785 115 S HN 0.253 nan 8.310 nan 0.000 0.517 116 G N 1.093 109.897 108.800 0.006 0.000 2.148 116 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 116 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 116 G C -0.063 174.864 174.900 0.044 0.000 0.981 116 G CA 0.454 45.567 45.100 0.022 0.000 0.670 116 G HN 0.611 nan 8.290 nan 0.000 0.528 117 I N 0.405 121.015 120.570 0.067 0.000 2.474 117 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 117 I C 0.503 176.682 176.117 0.103 0.000 1.005 117 I CA -1.066 60.296 61.300 0.103 0.000 1.113 117 I CB 1.761 39.881 38.000 0.199 0.000 1.289 117 I HN 0.021 nan 8.210 nan 0.000 0.436 118 E N 4.660 124.910 120.200 0.083 0.000 2.465 118 E HA -0.115 4.235 4.350 -0.000 0.000 0.260 118 E C 0.482 177.157 176.600 0.125 0.000 0.980 118 E CA 0.339 56.794 56.400 0.091 0.000 0.927 118 E CB 0.520 30.256 29.700 0.059 0.000 0.934 118 E HN 0.524 nan 8.360 nan 0.000 0.459 119 F N 5.003 124.971 119.950 0.030 0.000 2.120 119 F HA -0.172 4.355 4.527 0.000 0.000 0.300 119 F C 1.953 177.802 175.800 0.082 0.000 1.095 119 F CA 2.392 60.423 58.000 0.051 0.000 1.249 119 F CB -0.480 38.511 39.000 -0.014 0.000 0.995 119 F HN 0.643 nan 8.300 nan 0.000 0.480 120 G N -0.340 108.462 108.800 0.003 0.000 2.440 120 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 120 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 120 G C 1.832 176.650 174.900 -0.136 0.000 1.154 120 G CA 0.847 45.899 45.100 -0.080 0.000 0.767 120 G HN 0.398 nan 8.290 nan 0.000 0.552 121 R N -1.090 119.367 120.500 -0.072 0.000 2.115 121 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 121 R C 2.209 178.441 176.300 -0.113 0.000 1.100 121 R CA 1.003 57.061 56.100 -0.070 0.000 0.980 121 R CB -0.433 29.854 30.300 -0.021 0.000 0.875 121 R HN 0.439 nan 8.270 nan 0.000 0.445 122 Y N 0.977 121.139 120.300 -0.230 0.000 2.200 122 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 122 Y C 1.959 177.670 175.900 -0.316 0.000 1.137 122 Y CA 1.563 59.517 58.100 -0.244 0.000 1.163 122 Y CB -0.216 38.095 38.460 -0.248 0.000 0.988 122 Y HN 0.156 nan 8.280 nan 0.000 0.518 123 L N -0.177 120.800 121.223 -0.410 0.000 2.012 123 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 123 L C 2.144 178.865 176.870 -0.249 0.000 1.073 123 L CA 2.692 57.314 54.840 -0.365 0.000 0.748 123 L CB -1.349 40.468 42.059 -0.403 0.000 0.891 123 L HN 0.253 nan 8.230 nan 0.000 0.431 124 T N -0.152 114.274 114.554 -0.213 0.000 2.652 124 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 124 T C 1.650 176.252 174.700 -0.163 0.000 1.039 124 T CA 1.969 63.979 62.100 -0.150 0.000 1.153 124 T CB -0.319 68.481 68.868 -0.114 0.000 0.863 124 T HN 0.528 nan 8.240 nan 0.000 0.428 125 E N 1.033 121.102 120.200 -0.219 0.000 2.208 125 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 125 E C 2.285 178.724 176.600 -0.267 0.000 0.988 125 E CA 0.821 57.089 56.400 -0.220 0.000 0.828 125 E CB -0.099 29.465 29.700 -0.228 0.000 0.763 125 E HN 0.484 nan 8.360 nan 0.000 0.478 126 A N 0.349 122.933 122.820 -0.392 0.000 2.095 126 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 126 A C 2.022 179.532 177.584 -0.124 0.000 1.162 126 A CA 0.392 52.229 52.037 -0.333 0.000 0.753 126 A CB 0.497 19.147 19.000 -0.583 0.000 0.840 126 A HN 0.095 nan 8.150 nan 0.000 0.468 127 V N -2.383 117.477 119.914 -0.089 0.000 3.278 127 V HA -0.066 4.054 4.120 -0.000 0.000 0.215 127 V C 2.232 178.345 176.094 0.031 0.000 1.287 127 V CA 0.922 63.240 62.300 0.029 0.000 1.302 127 V CB -0.560 31.314 31.823 0.084 0.000 1.228 127 V HN 0.524 nan 8.190 nan 0.000 0.523 128 C N 0.482 119.770 119.300 -0.021 0.000 2.436 128 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 128 C C 2.761 177.742 174.990 -0.015 0.000 1.241 128 C CA 1.372 60.380 59.018 -0.018 0.000 1.721 128 C CB -0.663 27.046 27.740 -0.052 0.000 2.043 128 C HN 0.638 nan 8.230 nan 0.000 0.472 129 E N 1.234 121.410 120.200 -0.040 0.000 2.051 129 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 129 E C -0.253 176.335 176.600 -0.021 0.000 0.991 129 E CA 1.916 58.295 56.400 -0.036 0.000 0.799 129 E CB -1.337 28.329 29.700 -0.056 0.000 0.748 129 E HN 0.398 nan 8.360 nan 0.000 0.449 130 P HA -0.075 nan 4.420 nan 0.000 0.218 130 P C 1.208 178.514 177.300 0.011 0.000 1.149 130 P CA 1.011 64.107 63.100 -0.007 0.000 0.817 130 P CB -0.047 31.648 31.700 -0.008 0.000 0.785 131 L N -2.640 118.600 121.223 0.029 0.000 2.607 131 L HA 0.301 4.641 4.340 -0.000 0.000 0.228 131 L C 1.122 178.010 176.870 0.031 0.000 1.123 131 L CA -0.020 54.846 54.840 0.044 0.000 0.890 131 L CB -0.830 41.286 42.059 0.096 0.000 1.103 131 L HN 0.076 nan 8.230 nan 0.000 0.468 135 T N 0.968 115.517 114.554 -0.010 0.000 3.380 135 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 135 T C 0.212 174.908 174.700 -0.007 0.000 1.012 135 T CA 0.494 62.590 62.100 -0.008 0.000 0.944 135 T CB 0.508 69.375 68.868 -0.002 0.000 1.172 135 T HN 0.524 nan 8.240 nan 0.000 0.502 136 T N 3.644 118.187 114.554 -0.018 0.000 2.824 136 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 136 T C -0.286 174.394 174.700 -0.034 0.000 0.993 136 T CA -0.886 61.197 62.100 -0.027 0.000 0.967 136 T CB 1.546 70.385 68.868 -0.050 0.000 0.960 136 T HN 0.465 nan 8.240 nan 0.000 0.441 137 R N 1.773 122.256 120.500 -0.027 0.000 2.710 137 R HA 0.765 5.105 4.340 -0.000 0.000 0.270 137 R C -2.176 174.112 176.300 -0.019 0.000 1.021 137 R CA -1.164 54.919 56.100 -0.028 0.000 0.889 137 R CB 1.123 31.411 30.300 -0.020 0.000 1.243 137 R HN 0.451 nan 8.270 nan 0.000 0.464 138 L N 1.851 123.063 121.223 -0.018 0.000 2.427 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 138 L C -1.605 175.267 176.870 0.004 0.000 0.989 138 L CA -0.199 54.639 54.840 -0.003 0.000 0.865 138 L CB 1.579 43.652 42.059 0.023 0.000 1.209 138 L HN 0.643 nan 8.230 nan 0.000 0.430 139 D N 3.544 123.944 120.400 -0.000 0.000 2.217 139 D HA 0.729 5.369 4.640 -0.000 0.000 0.248 139 D C 0.820 177.120 176.300 -0.001 0.000 1.008 139 D CA 0.562 54.566 54.000 0.006 0.000 0.914 139 D CB 2.102 42.907 40.800 0.009 0.000 1.182 139 D HN 0.790 nan 8.370 nan 0.000 0.451 140 G N 0.225 109.032 108.800 0.010 0.000 2.231 140 G HA2 0.084 4.044 3.960 -0.000 0.000 0.206 140 G HA3 0.084 4.044 3.960 -0.000 0.000 0.206 140 G C 0.714 175.620 174.900 0.009 0.000 0.996 140 G CA 0.250 45.353 45.100 0.006 0.000 0.645 140 G HN 1.209 nan 8.290 nan 0.000 0.498 141 G N 0.294 109.113 108.800 0.031 0.000 2.750 141 G HA2 0.104 4.064 3.960 -0.000 0.000 0.228 141 G HA3 0.104 4.064 3.960 -0.000 0.000 0.228 141 G C -0.616 174.299 174.900 0.025 0.000 1.367 141 G CA 0.413 45.546 45.100 0.055 0.000 0.871 141 G HN 0.840 nan 8.290 nan 0.000 0.560 142 P HA -0.102 nan 4.420 nan 0.000 0.220 142 P C 1.830 179.051 177.300 -0.131 0.000 1.144 142 P CA 2.541 65.553 63.100 -0.146 0.000 0.800 142 P CB -0.299 31.283 31.700 -0.196 0.000 0.772 143 A N 0.349 123.134 122.820 -0.058 0.000 2.070 143 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 143 A C 2.158 179.702 177.584 -0.068 0.000 1.159 143 A CA 1.699 53.735 52.037 -0.001 0.000 0.656 143 A CB -0.988 18.047 19.000 0.059 0.000 0.800 143 A HN 0.284 nan 8.150 nan 0.000 0.453 144 A N -1.309 121.375 122.820 -0.227 0.000 2.503 144 A HA 0.635 4.955 4.320 -0.000 0.000 0.263 144 A C 1.751 178.997 177.584 -0.564 0.000 1.258 144 A CA 0.820 52.456 52.037 -0.668 0.000 0.936 144 A CB -0.439 18.264 19.000 -0.496 0.000 1.070 144 A HN 0.828 nan 8.150 nan 0.000 0.522 145 A N -0.316 122.352 122.820 -0.254 0.000 2.131 145 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 145 A C 1.935 179.529 177.584 0.017 0.000 1.158 145 A CA 1.695 53.683 52.037 -0.083 0.000 0.665 145 A CB -0.513 18.374 19.000 -0.189 0.000 0.795 145 A HN 0.785 nan 8.150 nan 0.000 0.460 146 G N -2.232 106.516 108.800 -0.087 0.000 3.088 146 G HA2 0.322 4.282 3.960 -0.000 0.000 0.217 146 G HA3 0.322 4.282 3.960 -0.000 0.000 0.217 146 G C 0.555 175.529 174.900 0.124 0.000 1.159 146 G CA 0.850 45.969 45.100 0.032 0.000 0.760 146 G HN 0.966 nan 8.290 nan 0.000 0.550 147 F N -4.046 115.920 119.950 0.026 0.000 3.250 147 F HA 0.293 4.820 4.527 -0.000 0.000 0.380 147 F C 1.238 177.068 175.800 0.050 0.000 1.184 147 F CA -0.289 57.727 58.000 0.027 0.000 0.890 147 F CB 0.003 39.024 39.000 0.036 0.000 1.634 147 F HN -0.093 nan 8.300 nan 0.000 0.499 148 G N 1.157 109.720 108.800 -0.395 0.000 3.141 148 G HA2 0.490 4.450 3.960 -0.000 0.000 0.218 148 G HA3 0.490 4.450 3.960 -0.000 0.000 0.218 148 G C 0.524 175.401 174.900 -0.038 0.000 1.170 148 G CA 0.366 45.362 45.100 -0.174 0.000 0.769 148 G HN 0.594 nan 8.290 nan 0.000 0.546 149 A N -0.205 122.607 122.820 -0.013 0.000 2.351 149 A HA 0.666 4.986 4.320 -0.000 0.000 0.257 149 A C 0.123 177.727 177.584 0.034 0.000 1.087 149 A CA 0.189 52.230 52.037 0.007 0.000 0.798 149 A CB 0.685 19.685 19.000 -0.000 0.000 1.033 149 A HN 0.100 nan 8.150 nan 0.000 0.488 150 T N 0.689 115.259 114.554 0.026 0.000 2.876 150 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 150 T C -0.338 174.381 174.700 0.032 0.000 1.014 150 T CA -0.099 62.029 62.100 0.046 0.000 0.986 150 T CB 1.314 70.203 68.868 0.035 0.000 1.021 150 T HN 1.006 nan 8.240 nan 0.000 0.458 151 S N 0.957 116.694 115.700 0.062 0.000 2.703 151 S HA 0.806 5.276 4.470 -0.000 0.000 0.273 151 S C -1.199 173.464 174.600 0.105 0.000 1.178 151 S CA -0.497 57.732 58.200 0.049 0.000 0.838 151 S CB 1.296 64.501 63.200 0.009 0.000 1.178 151 S HN 0.969 nan 8.310 nan 0.000 0.494 152 T N -0.963 113.642 114.554 0.084 0.000 2.916 152 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 152 T C 0.981 175.725 174.700 0.073 0.000 1.064 152 T CA -0.452 61.722 62.100 0.124 0.000 1.011 152 T CB 0.947 69.859 68.868 0.075 0.000 1.152 152 T HN 0.372 nan 8.240 nan 0.000 0.510 153 V N 1.307 121.263 119.914 0.069 0.000 2.407 153 V HA -0.075 4.044 4.120 -0.000 0.000 0.248 153 V C 3.065 179.149 176.094 -0.017 0.000 1.055 153 V CA 2.314 64.602 62.300 -0.019 0.000 1.049 153 V CB -1.522 30.270 31.823 -0.053 0.000 0.662 153 V HN 1.069 nan 8.190 nan 0.000 0.455 154 A N 0.007 122.829 122.820 0.004 0.000 1.877 154 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 154 A C 2.004 179.593 177.584 0.008 0.000 1.186 154 A CA 2.183 54.219 52.037 -0.002 0.000 0.620 154 A CB -0.633 18.369 19.000 0.002 0.000 0.822 154 A HN 0.515 nan 8.150 nan 0.000 0.443 155 D N -0.129 120.282 120.400 0.018 0.000 2.117 155 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 155 D C 1.902 178.235 176.300 0.056 0.000 0.982 155 D CA 0.840 54.857 54.000 0.029 0.000 0.828 155 D CB -0.258 40.551 40.800 0.015 0.000 0.967 155 D HN 0.405 nan 8.370 nan 0.000 0.464 156 L N 0.281 121.528 121.223 0.040 0.000 2.201 156 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 156 L C 2.359 179.280 176.870 0.086 0.000 1.105 156 L CA 0.769 55.655 54.840 0.078 0.000 0.775 156 L CB -0.372 41.695 42.059 0.013 0.000 0.913 156 L HN 0.002 nan 8.230 nan 0.000 0.440 157 A N -0.141 122.688 122.820 0.015 0.000 1.902 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 157 A C 2.311 179.898 177.584 0.005 0.000 1.181 157 A CA 1.597 53.619 52.037 -0.024 0.000 0.623 157 A CB -0.680 18.291 19.000 -0.050 0.000 0.818 157 A HN 0.191 nan 8.150 nan 0.000 0.443 158 V N -1.274 118.664 119.914 0.040 0.000 2.343 158 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 158 V C 2.261 178.411 176.094 0.094 0.000 1.051 158 V CA 2.030 64.361 62.300 0.050 0.000 1.036 158 V CB -0.942 30.917 31.823 0.060 0.000 0.654 158 V HN 0.603 nan 8.190 nan 0.000 0.451 159 F N 1.689 121.633 119.950 -0.011 0.000 2.102 159 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 159 F C 2.327 178.130 175.800 0.005 0.000 1.105 159 F CA 1.333 59.340 58.000 0.012 0.000 1.239 159 F CB -0.709 38.307 39.000 0.027 0.000 0.991 159 F HN 0.083 nan 8.300 nan 0.000 0.474 160 A N 0.118 122.931 122.820 -0.012 0.000 1.978 160 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 160 A C 2.494 179.990 177.584 -0.147 0.000 1.170 160 A CA 1.689 53.651 52.037 -0.126 0.000 0.636 160 A CB -1.805 17.137 19.000 -0.096 0.000 0.810 160 A HN 0.518 nan 8.150 nan 0.000 0.448 161 G N -0.493 108.245 108.800 -0.104 0.000 2.408 161 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 161 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 161 G C 1.266 176.092 174.900 -0.124 0.000 1.150 161 G CA 1.309 46.354 45.100 -0.092 0.000 0.776 161 G HN 0.574 nan 8.290 nan 0.000 0.542 162 D N -0.071 120.227 120.400 -0.169 0.000 2.219 162 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 162 D C 2.441 178.584 176.300 -0.261 0.000 0.970 162 D CA 0.382 54.264 54.000 -0.195 0.000 0.851 162 D CB -0.123 40.563 40.800 -0.191 0.000 0.943 162 D HN 0.314 nan 8.370 nan 0.000 0.488 163 L N -0.321 120.735 121.223 -0.279 0.000 2.395 163 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 163 L C 1.784 178.665 176.870 0.017 0.000 1.130 163 L CA 0.047 54.840 54.840 -0.079 0.000 0.826 163 L CB -0.014 42.006 42.059 -0.066 0.000 0.941 163 L HN 0.171 nan 8.230 nan 0.000 0.451 164 L N -0.787 120.388 121.223 -0.080 0.000 2.168 164 L HA 0.140 4.480 4.340 -0.000 0.000 0.203 164 L C 0.814 177.632 176.870 -0.086 0.000 1.078 164 L CA 1.306 56.127 54.840 -0.031 0.000 0.780 164 L CB 0.065 42.099 42.059 -0.043 0.000 0.939 164 L HN 0.061 nan 8.230 nan 0.000 0.451 165 R N 0.838 121.254 120.500 -0.141 0.000 2.607 165 R HA 0.342 4.682 4.340 -0.000 0.000 0.278 165 R C -2.516 173.677 176.300 -0.178 0.000 1.637 165 R CA -2.054 53.966 56.100 -0.133 0.000 1.325 165 R CB 0.460 30.716 30.300 -0.073 0.000 1.211 165 R HN 0.017 nan 8.270 nan 0.000 0.565 166 P HA -0.045 nan 4.420 nan 0.000 0.260 166 P C 0.309 177.554 177.300 -0.092 0.000 1.172 166 P CA 0.560 63.525 63.100 -0.225 0.000 0.760 166 P CB 1.279 32.824 31.700 -0.257 0.000 0.773 167 S N 1.624 117.291 115.700 -0.054 0.000 2.882 167 S HA -0.019 4.451 4.470 -0.000 0.000 0.258 167 S C 1.732 176.336 174.600 0.007 0.000 1.081 167 S CA 0.613 58.801 58.200 -0.020 0.000 0.886 167 S CB -0.426 62.762 63.200 -0.020 0.000 0.855 167 S HN 0.463 nan 8.310 nan 0.000 0.467 168 T N 1.887 116.455 114.554 0.023 0.000 3.007 168 T HA 0.156 4.505 4.350 -0.000 0.000 0.270 168 T C 0.470 175.209 174.700 0.065 0.000 1.107 168 T CA 1.333 63.465 62.100 0.053 0.000 1.118 168 T CB -0.345 68.580 68.868 0.095 0.000 0.889 168 T HN 0.496 nan 8.240 nan 0.000 0.506 169 V N -0.958 118.995 119.914 0.065 0.000 3.181 169 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 169 V C -0.076 176.053 176.094 0.059 0.000 1.214 169 V CA -0.926 61.420 62.300 0.077 0.000 1.053 169 V CB 1.552 33.446 31.823 0.118 0.000 1.069 169 V HN 0.198 nan 8.190 nan 0.000 0.441 170 S N 1.255 116.990 115.700 0.058 0.000 2.593 170 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 170 S C 1.399 176.039 174.600 0.067 0.000 1.334 170 S CA 0.118 58.346 58.200 0.047 0.000 1.015 170 S CB 1.165 64.388 63.200 0.038 0.000 0.912 170 S HN 2.079 nan 8.310 nan 0.000 0.541 171 A N 0.771 123.621 122.820 0.051 0.000 1.978 171 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 171 A C 1.508 179.146 177.584 0.090 0.000 1.170 171 A CA 1.641 53.720 52.037 0.070 0.000 0.636 171 A CB -0.856 18.169 19.000 0.043 0.000 0.810 171 A HN 0.869 nan 8.150 nan 0.000 0.448 175 A N 1.297 124.118 122.820 0.002 0.000 1.902 175 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 175 A C 2.034 179.549 177.584 -0.114 0.000 1.181 175 A CA 2.046 54.049 52.037 -0.056 0.000 0.623 175 A CB -0.543 18.465 19.000 0.013 0.000 0.818 175 A HN 0.501 nan 8.150 nan 0.000 0.443 176 D N 0.143 120.493 120.400 -0.083 0.000 2.117 176 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 176 D C 2.055 178.279 176.300 -0.126 0.000 0.982 176 D CA 1.519 55.465 54.000 -0.089 0.000 0.828 176 D CB -0.259 40.502 40.800 -0.065 0.000 0.967 176 D HN 0.305 nan 8.370 nan 0.000 0.464 177 A N -0.292 122.433 122.820 -0.158 0.000 2.019 177 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 177 A C 2.034 179.488 177.584 -0.216 0.000 1.164 177 A CA 2.106 54.021 52.037 -0.203 0.000 0.644 177 A CB -0.700 18.165 19.000 -0.225 0.000 0.805 177 A HN 0.416 nan 8.150 nan 0.000 0.449 178 T N -3.300 111.051 114.554 -0.338 0.000 3.206 178 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 178 T C 0.294 174.880 174.700 -0.190 0.000 1.042 178 T CA 0.259 62.106 62.100 -0.421 0.000 0.931 178 T CB -0.194 68.190 68.868 -0.807 0.000 1.029 178 T HN 0.116 nan 8.240 nan 0.000 0.564 179 T N 1.936 116.418 114.554 -0.121 0.000 2.855 179 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 179 T C -0.170 174.515 174.700 -0.025 0.000 1.007 179 T CA -0.556 61.506 62.100 -0.064 0.000 1.009 179 T CB 2.033 70.860 68.868 -0.068 0.000 0.983 179 T HN 0.188 nan 8.240 nan 0.000 0.455 180 V N 4.412 124.326 119.914 0.001 0.000 2.540 180 V HA 0.115 4.235 4.120 -0.000 0.000 0.297 180 V C -0.335 175.769 176.094 0.018 0.000 1.024 180 V CA 0.343 62.671 62.300 0.046 0.000 1.105 180 V CB 0.501 32.355 31.823 0.053 0.000 0.938 180 V HN 0.693 nan 8.190 nan 0.000 0.482 181 Q N 6.260 126.101 119.800 0.069 0.000 2.271 181 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 181 Q C -0.367 175.703 176.000 0.117 0.000 0.936 181 Q CA -0.534 55.245 55.803 -0.040 0.000 0.909 181 Q CB 1.332 30.090 28.738 0.034 0.000 1.253 181 Q HN 0.846 nan 8.270 nan 0.000 0.440 182 F N 0.829 120.777 119.950 -0.003 0.000 2.807 182 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 182 F C -1.839 173.985 175.800 0.041 0.000 1.024 182 F CA -0.237 57.766 58.000 0.006 0.000 1.008 182 F CB -1.556 37.443 39.000 -0.001 0.000 1.142 182 F HN 0.353 nan 8.300 nan 0.000 0.829 183 P HA 0.354 nan 4.420 nan 0.000 0.272 183 P C 1.050 178.414 177.300 0.106 0.000 1.230 183 P CA 1.098 64.259 63.100 0.103 0.000 0.788 183 P CB 1.507 33.234 31.700 0.046 0.000 0.949 184 G N 0.467 109.321 108.800 0.090 0.000 2.195 184 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 184 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 184 G C -0.012 174.940 174.900 0.087 0.000 0.984 184 G CA -0.144 45.002 45.100 0.076 0.000 0.633 184 G HN 0.471 nan 8.290 nan 0.000 0.525 185 L N 1.513 122.804 121.223 0.114 0.000 2.331 185 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 185 L C -0.075 176.860 176.870 0.108 0.000 1.106 185 L CA -0.745 54.161 54.840 0.110 0.000 0.824 185 L CB 0.753 42.888 42.059 0.128 0.000 1.142 185 L HN 0.006 nan 8.230 nan 0.000 0.443 186 D N 1.446 121.899 120.400 0.087 0.000 2.332 186 D HA 0.802 5.442 4.640 -0.000 0.000 0.252 186 D C 0.231 176.587 176.300 0.092 0.000 1.050 186 D CA -0.011 54.041 54.000 0.085 0.000 0.970 186 D CB 2.059 42.898 40.800 0.064 0.000 1.141 186 D HN 0.699 nan 8.370 nan 0.000 0.485 187 G N -1.385 107.475 108.800 0.100 0.000 2.316 187 G HA2 0.401 4.361 3.960 -0.000 0.000 0.296 187 G HA3 0.401 4.361 3.960 -0.000 0.000 0.296 187 G C -1.163 173.809 174.900 0.119 0.000 1.399 187 G CA -0.434 44.727 45.100 0.101 0.000 0.833 187 G HN 0.527 nan 8.290 nan 0.000 0.565 188 V N -1.531 118.449 119.914 0.111 0.000 2.567 188 V HA 0.821 4.941 4.120 -0.000 0.000 0.289 188 V C 0.010 176.200 176.094 0.161 0.000 1.049 188 V CA -0.984 61.391 62.300 0.126 0.000 0.969 188 V CB 1.400 33.281 31.823 0.096 0.000 0.995 188 V HN 1.227 nan 8.190 nan 0.000 0.471 189 L N 6.614 127.963 121.223 0.210 0.000 2.277 189 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 189 L C -2.480 174.529 176.870 0.232 0.000 1.028 189 L CA -2.022 52.975 54.840 0.263 0.000 0.835 189 L CB 0.853 43.127 42.059 0.359 0.000 1.215 189 L HN 0.519 nan 8.230 nan 0.000 0.425 190 P HA 0.113 nan 4.420 nan 0.000 0.257 190 P C 0.802 178.215 177.300 0.188 0.000 1.153 190 P CA 1.479 64.626 63.100 0.077 0.000 0.762 190 P CB 0.372 32.026 31.700 -0.075 0.000 0.743 191 G N 2.233 111.105 108.800 0.121 0.000 2.241 191 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 191 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 191 G C 0.416 175.133 174.900 -0.305 0.000 0.998 191 G CA -0.137 44.981 45.100 0.030 0.000 0.621 191 G HN 0.522 nan 8.290 nan 0.000 0.519 192 Y N 1.066 121.440 120.300 0.123 0.000 2.675 192 Y HA 0.472 5.022 4.550 -0.000 0.000 0.248 192 Y C 1.683 177.634 175.900 0.085 0.000 1.161 192 Y CA 0.398 58.555 58.100 0.095 0.000 1.203 192 Y CB 0.868 39.389 38.460 0.102 0.000 1.262 192 Y HN 1.121 nan 8.280 nan 0.000 0.544 193 G N 0.529 109.424 108.800 0.158 0.000 2.749 193 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 193 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 193 G C -0.381 174.600 174.900 0.134 0.000 1.364 193 G CA -0.620 44.551 45.100 0.118 0.000 0.888 193 G HN 0.059 nan 8.290 nan 0.000 0.566 194 V N 1.654 121.627 119.914 0.098 0.000 2.694 194 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 194 V C 0.504 176.657 176.094 0.099 0.000 1.054 194 V CA 0.720 63.075 62.300 0.092 0.000 1.161 194 V CB 1.214 33.077 31.823 0.066 0.000 0.916 194 V HN 0.724 nan 8.190 nan 0.000 0.490 195 Q N 4.375 124.236 119.800 0.102 0.000 2.323 195 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 195 Q C -0.881 175.163 176.000 0.072 0.000 1.048 195 Q CA -0.586 55.269 55.803 0.088 0.000 0.792 195 Q CB 2.812 31.616 28.738 0.110 0.000 1.280 195 Q HN 0.679 nan 8.270 nan 0.000 0.441 196 R N 2.318 122.846 120.500 0.046 0.000 2.407 196 R HA 0.454 4.794 4.340 -0.000 0.000 0.298 196 R C -2.110 174.203 176.300 0.023 0.000 1.166 196 R CA -1.297 54.827 56.100 0.040 0.000 1.006 196 R CB 1.497 31.816 30.300 0.032 0.000 1.145 196 R HN 0.406 nan 8.270 nan 0.000 0.538 197 P HA 0.218 nan 4.420 nan 0.000 0.283 197 P C -0.907 176.440 177.300 0.079 0.000 1.278 197 P CA -0.743 62.393 63.100 0.060 0.000 0.834 197 P CB 1.013 32.751 31.700 0.063 0.000 1.150 198 N N 0.929 119.710 118.700 0.135 0.000 3.194 198 N HA 0.113 4.853 4.740 -0.000 0.000 0.271 198 N C -0.909 174.771 175.510 0.284 0.000 1.308 198 N CA -0.217 52.955 53.050 0.204 0.000 1.042 198 N CB -0.746 37.893 38.487 0.253 0.000 1.310 198 N HN 0.149 nan 8.380 nan 0.000 0.502 199 D N 0.740 121.250 120.400 0.183 0.000 2.455 199 D HA 0.035 4.675 4.640 -0.000 0.000 0.241 199 D C -0.315 176.155 176.300 0.282 0.000 1.138 199 D CA 0.668 54.787 54.000 0.199 0.000 0.877 199 D CB 0.569 41.414 40.800 0.075 0.000 1.187 199 D HN 0.365 nan 8.370 nan 0.000 0.451 200 W N 0.755 122.157 121.300 0.171 0.000 3.127 200 W HA 0.472 5.132 4.660 0.000 0.000 0.330 200 W C 0.162 176.793 176.519 0.186 0.000 1.187 200 W CA -0.784 56.699 57.345 0.230 0.000 1.198 200 W CB 2.195 31.844 29.460 0.315 0.000 1.408 200 W HN 0.412 nan 8.180 nan 0.000 0.529 201 G N 1.499 110.511 108.800 0.354 0.000 2.849 201 G HA2 0.427 4.387 3.960 -0.000 0.000 0.174 201 G HA3 0.427 4.387 3.960 -0.000 0.000 0.174 201 G C -0.790 174.253 174.900 0.239 0.000 1.370 201 G CA -0.714 44.513 45.100 0.212 0.000 1.040 201 G HN 0.348 nan 8.290 nan 0.000 0.582 202 L N 1.425 122.657 121.223 0.015 0.000 2.536 202 L HA 0.388 4.728 4.340 -0.000 0.000 0.242 202 L C 1.403 178.179 176.870 -0.155 0.000 1.280 202 L CA 0.649 55.449 54.840 -0.067 0.000 1.221 202 L CB -0.041 41.916 42.059 -0.171 0.000 1.449 202 L HN 1.001 nan 8.230 nan 0.000 0.405 203 G N 0.135 109.070 108.800 0.226 0.000 2.232 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 203 G C -0.050 175.326 174.900 0.792 0.000 0.996 203 G CA -0.609 44.780 45.100 0.481 0.000 0.626 203 G HN 0.236 nan 8.290 nan 0.000 0.509 204 F N 2.006 122.310 119.950 0.589 0.000 2.436 204 F HA 0.658 5.185 4.527 0.000 0.000 0.340 204 F C 0.544 176.364 175.800 0.033 0.000 1.113 204 F CA -2.159 56.116 58.000 0.458 0.000 1.022 204 F CB 1.395 40.601 39.000 0.343 0.000 1.128 204 F HN 0.117 nan 8.300 nan 0.000 0.466 205 E N 2.945 123.077 120.200 -0.113 0.000 2.383 205 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 205 E C -0.967 175.472 176.600 -0.269 0.000 1.050 205 E CA -0.177 55.607 56.400 -1.027 0.000 0.896 205 E CB 0.856 29.910 29.700 -1.075 0.000 0.982 205 E HN 0.557 nan 8.360 nan 0.000 0.424 206 I N 4.400 124.792 120.570 -0.297 0.000 2.406 206 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 206 I C 1.435 177.435 176.117 -0.195 0.000 0.999 206 I CA -0.495 60.753 61.300 -0.087 0.000 1.124 206 I CB 1.743 39.732 38.000 -0.018 0.000 1.289 206 I HN 0.641 nan 8.210 nan 0.000 0.441 207 R N 4.426 124.770 120.500 -0.259 0.000 2.070 207 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 207 R C 1.276 177.312 176.300 -0.439 0.000 1.137 207 R CA 2.205 57.988 56.100 -0.527 0.000 0.945 207 R CB -0.070 29.875 30.300 -0.591 0.000 0.845 207 R HN 0.884 nan 8.270 nan 0.000 0.430 208 N N -1.328 117.209 118.700 -0.272 0.000 1.347 208 N HA -0.306 4.434 4.740 -0.000 0.000 0.148 208 N C -0.450 174.913 175.510 -0.247 0.000 0.780 208 N CA 2.925 55.857 53.050 -0.197 0.000 1.015 208 N CB -1.491 36.910 38.487 -0.143 0.000 1.262 208 N HN 0.314 nan 8.380 nan 0.000 0.496 209 S N -0.969 114.599 115.700 -0.219 0.000 2.751 209 S HA 0.410 4.880 4.470 -0.000 0.000 0.247 209 S C -0.415 174.053 174.600 -0.220 0.000 1.103 209 S CA -0.639 57.433 58.200 -0.214 0.000 1.090 209 S CB 0.117 63.234 63.200 -0.138 0.000 0.928 209 S HN 0.528 nan 8.310 nan 0.000 0.502 210 K N 1.599 121.808 120.400 -0.318 0.000 2.414 210 K HA 0.409 4.729 4.320 -0.000 0.000 0.272 210 K C -0.128 176.351 176.600 -0.201 0.000 0.993 210 K CA 0.194 56.326 56.287 -0.258 0.000 0.964 210 K CB 0.552 32.833 32.500 -0.364 0.000 0.925 210 K HN 0.323 nan 8.250 nan 0.000 0.487 211 S N 2.253 117.912 115.700 -0.068 0.000 2.584 211 S HA 0.313 4.783 4.470 -0.000 0.000 0.280 211 S C -2.709 171.923 174.600 0.053 0.000 1.162 211 S CA -1.287 56.901 58.200 -0.020 0.000 0.951 211 S CB 1.000 64.173 63.200 -0.045 0.000 1.108 211 S HN 0.473 nan 8.310 nan 0.000 0.464 212 P HA 0.450 nan 4.420 nan 0.000 0.274 212 P C -0.978 176.397 177.300 0.126 0.000 1.256 212 P CA -0.039 63.147 63.100 0.143 0.000 0.795 212 P CB 0.558 32.387 31.700 0.215 0.000 1.038 213 H N -1.501 117.424 119.070 -0.241 0.000 2.990 213 H HA 0.304 4.860 4.556 -0.000 0.000 0.343 213 H C 0.454 175.327 175.328 -0.757 0.000 1.270 213 H CA -0.691 54.874 56.048 -0.806 0.000 1.118 213 H CB 0.715 30.079 29.762 -0.663 0.000 1.861 213 H HN 0.511 nan 8.280 nan 0.000 0.544 214 W N 1.180 121.604 121.300 -1.459 0.000 2.658 214 W HA 0.114 4.774 4.660 -0.000 0.000 0.263 214 W C -0.042 176.208 176.519 -0.449 0.000 1.274 214 W CA 0.637 57.566 57.345 -0.693 0.000 1.343 214 W CB -1.105 27.916 29.460 -0.733 0.000 1.106 214 W HN 0.522 nan 8.180 nan 0.000 0.615 215 T N -0.043 113.967 114.554 -0.906 0.000 2.770 215 T HA 0.541 4.891 4.350 -0.000 0.000 0.281 215 T C 0.795 175.247 174.700 -0.413 0.000 0.981 215 T CA 0.036 61.685 62.100 -0.751 0.000 0.955 215 T CB 1.418 69.671 68.868 -1.024 0.000 1.060 215 T HN 0.072 nan 8.240 nan 0.000 0.531 216 G N -0.861 107.689 108.800 -0.416 0.000 2.537 216 G HA2 0.321 4.281 3.960 -0.000 0.000 0.273 216 G HA3 0.321 4.281 3.960 -0.000 0.000 0.273 216 G C 0.430 175.182 174.900 -0.248 0.000 1.189 216 G CA -0.690 44.271 45.100 -0.232 0.000 0.881 216 G HN 0.845 nan 8.290 nan 0.000 0.535 217 E N -0.422 119.685 120.200 -0.155 0.000 2.338 217 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 217 E C 1.573 178.079 176.600 -0.157 0.000 1.007 217 E CA 0.545 56.858 56.400 -0.146 0.000 0.849 217 E CB 0.039 29.685 29.700 -0.090 0.000 0.774 217 E HN 0.374 nan 8.360 nan 0.000 0.506 218 C N 1.058 120.260 119.300 -0.163 0.000 2.906 218 C HA 0.165 4.625 4.460 -0.000 0.000 0.274 218 C C 0.874 175.731 174.990 -0.223 0.000 1.257 218 C CA -0.886 58.040 59.018 -0.153 0.000 1.695 218 C CB -1.005 26.677 27.740 -0.097 0.000 1.958 218 C HN 0.278 nan 8.230 nan 0.000 0.619 219 N N 2.460 120.954 118.700 -0.345 0.000 2.454 219 N HA 0.061 4.801 4.740 -0.000 0.000 0.254 219 N C 0.404 175.711 175.510 -0.338 0.000 1.228 219 N CA 0.530 53.297 53.050 -0.472 0.000 0.900 219 N CB 0.892 38.928 38.487 -0.753 0.000 1.089 219 N HN 0.543 nan 8.380 nan 0.000 0.449 220 S N -0.047 115.486 115.700 -0.279 0.000 2.600 220 S HA 0.051 4.521 4.470 -0.000 0.000 0.265 220 S C 1.601 176.075 174.600 -0.209 0.000 1.325 220 S CA -0.190 57.894 58.200 -0.192 0.000 1.002 220 S CB 0.687 63.812 63.200 -0.124 0.000 0.921 220 S HN 0.632 nan 8.310 nan 0.000 0.554 221 T N -0.795 113.663 114.554 -0.161 0.000 2.977 221 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 221 T C 1.386 176.015 174.700 -0.119 0.000 1.105 221 T CA 0.776 62.780 62.100 -0.160 0.000 1.116 221 T CB -0.431 68.366 68.868 -0.118 0.000 0.878 221 T HN 0.693 nan 8.240 nan 0.000 0.509 222 R N 0.996 121.453 120.500 -0.073 0.000 2.310 222 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 222 R C 0.366 176.709 176.300 0.072 0.000 0.933 222 R CA 0.042 56.149 56.100 0.011 0.000 1.054 222 R CB -0.136 30.189 30.300 0.043 0.000 0.985 222 R HN 0.304 nan 8.270 nan 0.000 0.489 223 T N 2.247 116.756 114.554 -0.075 0.000 2.934 223 T HA 0.104 4.454 4.350 -0.000 0.000 0.306 223 T C -0.174 174.516 174.700 -0.017 0.000 1.042 223 T CA 0.557 62.567 62.100 -0.150 0.000 1.145 223 T CB 0.124 68.755 68.868 -0.395 0.000 0.982 223 T HN 0.149 nan 8.240 nan 0.000 0.544 224 F N -0.602 119.347 119.950 -0.001 0.000 2.643 224 F HA 0.916 5.443 4.527 0.000 0.000 0.314 224 F C 0.300 176.207 175.800 0.178 0.000 1.096 224 F CA -0.530 57.501 58.000 0.051 0.000 0.953 224 F CB 1.270 40.307 39.000 0.062 0.000 1.345 224 F HN 0.858 nan 8.300 nan 0.000 0.468 225 G N 0.313 109.384 108.800 0.451 0.000 2.553 225 G HA2 0.387 4.347 3.960 -0.000 0.000 0.106 225 G HA3 0.387 4.347 3.960 -0.000 0.000 0.106 225 G C -2.060 173.194 174.900 0.591 0.000 1.126 225 G CA -0.359 45.024 45.100 0.472 0.000 1.075 225 G HN 1.201 nan 8.290 nan 0.000 0.472 226 H N -1.105 118.211 119.070 0.411 0.000 3.020 226 H HA 0.509 5.065 4.556 -0.000 0.000 0.303 226 H C -1.635 173.502 175.328 -0.319 0.000 1.332 226 H CA -0.005 56.111 56.048 0.113 0.000 1.282 226 H CB 1.581 31.479 29.762 0.227 0.000 1.928 226 H HN 0.929 nan 8.280 nan 0.000 0.519 227 F N 0.395 120.034 119.950 -0.518 0.000 2.631 227 F HA 0.865 5.392 4.527 -0.000 0.000 0.328 227 F C -0.283 175.466 175.800 -0.086 0.000 1.067 227 F CA -0.498 57.194 58.000 -0.515 0.000 0.969 227 F CB 1.599 39.998 39.000 -1.001 0.000 1.332 227 F HN 0.518 nan 8.300 nan 0.000 0.490 228 G N 0.410 109.152 108.800 -0.098 0.000 2.574 228 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 228 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 228 G C -0.686 174.253 174.900 0.064 0.000 1.298 228 G CA -0.714 44.298 45.100 -0.146 0.000 0.952 228 G HN 0.579 nan 8.290 nan 0.000 0.477 229 Q N 0.221 120.036 119.800 0.024 0.000 2.500 229 Q HA -0.009 4.331 4.340 -0.000 0.000 0.213 229 Q C 2.016 178.206 176.000 0.316 0.000 0.974 229 Q CA 0.604 56.526 55.803 0.199 0.000 0.918 229 Q CB 0.287 29.099 28.738 0.122 0.000 0.980 229 Q HN 0.410 nan 8.270 nan 0.000 0.505 230 S N -0.544 115.330 115.700 0.290 0.000 2.603 230 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 230 S C 0.962 175.818 174.600 0.427 0.000 0.967 230 S CA 0.562 58.949 58.200 0.311 0.000 0.920 230 S CB 0.190 63.541 63.200 0.251 0.000 0.773 230 S HN 0.589 nan 8.310 nan 0.000 0.529 231 G N 0.940 110.097 108.800 0.594 0.000 2.248 231 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.252 231 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.252 231 G C 0.046 175.393 174.900 0.746 0.000 1.085 231 G CA -0.229 45.390 45.100 0.865 0.000 0.845 231 G HN 0.814 nan 8.290 nan 0.000 0.494 232 G N -0.888 108.211 108.800 0.498 0.000 2.642 232 G HA2 1.110 5.070 3.960 -0.000 0.000 0.293 232 G HA3 1.110 5.070 3.960 -0.000 0.000 0.293 232 G C -0.763 174.140 174.900 0.004 0.000 1.341 232 G CA -0.301 44.850 45.100 0.086 0.000 0.916 232 G HN 1.640 nan 8.290 nan 0.000 0.474 233 F N -0.887 118.900 119.950 -0.273 0.000 2.773 233 F HA 0.827 5.354 4.527 -0.000 0.000 0.314 233 F C -1.855 173.838 175.800 -0.178 0.000 1.160 233 F CA -1.782 56.033 58.000 -0.308 0.000 0.920 233 F CB 1.539 40.182 39.000 -0.596 0.000 1.323 233 F HN 0.641 nan 8.300 nan 0.000 0.457 234 I N 2.990 123.783 120.570 0.370 0.000 2.610 234 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 234 I C -2.170 174.263 176.117 0.526 0.000 1.163 234 I CA -0.473 60.995 61.300 0.279 0.000 1.044 234 I CB 1.689 39.770 38.000 0.135 0.000 1.251 234 I HN 0.937 nan 8.210 nan 0.000 0.424 235 W N 6.919 128.414 121.300 0.326 0.000 3.032 235 W HA 0.797 5.457 4.660 -0.000 0.000 0.335 235 W C -2.405 174.018 176.519 -0.161 0.000 1.154 235 W CA -1.074 56.327 57.345 0.093 0.000 1.204 235 W CB 1.151 30.628 29.460 0.027 0.000 1.416 235 W HN 0.234 nan 8.180 nan 0.000 0.521 236 V N 2.430 122.345 119.914 0.002 0.000 2.531 236 V HA 0.166 4.286 4.120 -0.000 0.000 0.301 236 V C -0.858 175.118 176.094 -0.197 0.000 1.034 236 V CA -0.295 61.870 62.300 -0.225 0.000 0.865 236 V CB 1.584 32.918 31.823 -0.815 0.000 0.995 236 V HN 0.554 nan 8.190 nan 0.000 0.424 237 D N 6.293 126.752 120.400 0.099 0.000 2.441 237 D HA 0.395 5.035 4.640 -0.000 0.000 0.231 237 D C -1.958 174.370 176.300 0.045 0.000 1.073 237 D CA -1.962 52.035 54.000 -0.005 0.000 0.850 237 D CB 2.670 43.439 40.800 -0.051 0.000 1.062 237 D HN 0.181 nan 8.370 nan 0.000 0.524 238 P HA -0.079 nan 4.420 nan 0.000 0.222 238 P C 1.179 178.524 177.300 0.075 0.000 1.147 238 P CA 0.851 64.029 63.100 0.131 0.000 0.790 238 P CB 0.484 32.310 31.700 0.210 0.000 0.780 239 K N -0.110 120.313 120.400 0.038 0.000 2.076 239 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 239 K C 1.906 178.519 176.600 0.021 0.000 1.051 239 K CA 1.143 57.441 56.287 0.018 0.000 0.949 239 K CB -0.386 32.106 32.500 -0.013 0.000 0.726 239 K HN -0.039 nan 8.250 nan 0.000 0.443 240 A N 0.763 123.597 122.820 0.023 0.000 2.123 240 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 240 A C 0.170 177.795 177.584 0.068 0.000 1.152 240 A CA 0.965 53.030 52.037 0.046 0.000 0.728 240 A CB -0.112 18.924 19.000 0.060 0.000 0.814 240 A HN 0.599 nan 8.150 nan 0.000 0.464 241 D N -2.126 118.315 120.400 0.069 0.000 2.705 241 D HA -0.119 4.521 4.640 -0.000 0.000 0.240 241 D C -0.821 175.520 176.300 0.070 0.000 1.137 241 D CA 0.619 54.657 54.000 0.065 0.000 0.677 241 D CB -1.331 39.498 40.800 0.050 0.000 1.049 241 D HN 0.211 nan 8.370 nan 0.000 0.427 242 L N -0.129 121.158 121.223 0.108 0.000 2.424 242 L HA 0.913 5.253 4.340 -0.000 0.000 0.258 242 L C -0.689 176.243 176.870 0.103 0.000 0.995 242 L CA -0.534 54.370 54.840 0.107 0.000 0.821 242 L CB 2.019 44.192 42.059 0.190 0.000 1.383 242 L HN 0.138 nan 8.230 nan 0.000 0.410 243 A N 2.304 125.055 122.820 -0.114 0.000 2.435 243 A HA 0.872 5.192 4.320 -0.000 0.000 0.304 243 A C -2.050 175.146 177.584 -0.646 0.000 1.064 243 A CA -0.454 51.389 52.037 -0.323 0.000 0.727 243 A CB 1.753 20.621 19.000 -0.220 0.000 1.284 243 A HN 0.628 nan 8.150 nan 0.000 0.415 244 L N 2.055 122.638 121.223 -1.068 0.000 2.410 244 L HA 0.762 5.102 4.340 -0.000 0.000 0.270 244 L C -1.516 174.952 176.870 -0.670 0.000 0.983 244 L CA -0.393 53.871 54.840 -0.959 0.000 0.822 244 L CB 2.047 43.300 42.059 -1.343 0.000 1.285 244 L HN 0.458 nan 8.230 nan 0.000 0.409 245 V N 5.626 125.235 119.914 -0.509 0.000 2.448 245 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 245 V C -0.769 174.953 176.094 -0.620 0.000 1.025 245 V CA -0.551 61.462 62.300 -0.477 0.000 0.859 245 V CB 1.990 33.637 31.823 -0.294 0.000 0.988 245 V HN 0.554 nan 8.190 nan 0.000 0.431 246 V N 6.733 126.084 119.914 -0.938 0.000 2.525 246 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 246 V C -0.641 175.043 176.094 -0.683 0.000 1.034 246 V CA -0.432 61.337 62.300 -0.885 0.000 0.863 246 V CB 1.943 33.042 31.823 -1.207 0.000 0.999 246 V HN 0.647 nan 8.190 nan 0.000 0.423 247 L N 4.912 125.806 121.223 -0.548 0.000 2.381 247 L HA 0.809 5.149 4.340 -0.000 0.000 0.274 247 L C 0.001 176.451 176.870 -0.699 0.000 0.988 247 L CA -0.294 54.160 54.840 -0.644 0.000 0.824 247 L CB 2.416 43.902 42.059 -0.956 0.000 1.263 247 L HN 0.807 nan 8.230 nan 0.000 0.410 248 T N -0.745 113.666 114.554 -0.238 0.000 2.916 248 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 248 T C 0.184 175.070 174.700 0.311 0.000 1.064 248 T CA -0.391 61.771 62.100 0.103 0.000 1.011 248 T CB 2.155 71.297 68.868 0.457 0.000 1.152 248 T HN 0.543 nan 8.240 nan 0.000 0.510 249 A N 1.087 124.142 122.820 0.391 0.000 2.640 249 A HA 0.494 4.814 4.320 -0.000 0.000 0.282 249 A C 0.665 178.370 177.584 0.202 0.000 1.357 249 A CA -0.505 51.738 52.037 0.344 0.000 0.946 249 A CB -0.548 18.622 19.000 0.284 0.000 1.065 249 A HN 0.742 nan 8.150 nan 0.000 0.541 250 R N 0.768 121.400 120.500 0.219 0.000 2.538 250 R HA 0.297 4.637 4.340 -0.000 0.000 0.292 250 R C -1.595 174.918 176.300 0.356 0.000 1.008 250 R CA -0.694 55.481 56.100 0.124 0.000 0.896 250 R CB 0.967 31.116 30.300 -0.252 0.000 1.187 250 R HN 0.228 nan 8.270 nan 0.000 0.440 251 D N 3.170 123.752 120.400 0.303 0.000 2.449 251 D HA -0.082 4.558 4.640 -0.000 0.000 0.236 251 D C 0.039 176.663 176.300 0.541 0.000 1.149 251 D CA 0.417 54.646 54.000 0.380 0.000 0.878 251 D CB 0.348 41.301 40.800 0.255 0.000 1.198 251 D HN 0.294 nan 8.370 nan 0.000 0.446 252 F N 1.044 121.190 119.950 0.328 0.000 2.629 252 F HA 0.298 4.825 4.527 -0.000 0.000 0.369 252 F C 0.937 176.751 175.800 0.023 0.000 1.125 252 F CA 0.969 59.030 58.000 0.102 0.000 1.330 252 F CB 0.326 39.403 39.000 0.128 0.000 1.071 252 F HN 0.303 nan 8.300 nan 0.000 0.595 253 G N 4.093 112.188 108.800 -1.177 0.000 2.490 253 G HA2 0.098 4.058 3.960 -0.000 0.000 0.308 253 G HA3 0.098 4.058 3.960 -0.000 0.000 0.308 253 G C -0.492 173.745 174.900 -1.104 0.000 1.286 253 G CA -0.276 44.347 45.100 -0.795 0.000 0.825 253 G HN 0.390 nan 8.290 nan 0.000 0.479 254 D N 0.114 120.171 120.400 -0.572 0.000 2.218 254 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 254 D C 2.241 178.235 176.300 -0.509 0.000 0.976 254 D CA 1.583 55.282 54.000 -0.502 0.000 0.853 254 D CB -0.099 40.547 40.800 -0.257 0.000 0.939 254 D HN 0.614 nan 8.370 nan 0.000 0.481 255 W N 1.479 122.526 121.300 -0.422 0.000 2.350 255 W HA -0.027 4.633 4.660 -0.000 0.000 0.289 255 W C 1.581 177.790 176.519 -0.516 0.000 1.215 255 W CA 1.074 58.189 57.345 -0.382 0.000 1.236 255 W CB -0.913 28.363 29.460 -0.306 0.000 1.130 255 W HN -0.059 nan 8.180 nan 0.000 0.541 256 A N 1.307 123.016 122.820 -1.852 0.000 2.081 256 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 256 A C 2.226 179.127 177.584 -1.137 0.000 1.158 256 A CA 0.543 51.370 52.037 -2.016 0.000 0.724 256 A CB -0.825 16.268 19.000 -3.178 0.000 0.826 256 A HN 0.267 nan 8.150 nan 0.000 0.463 257 L N -0.266 120.441 121.223 -0.859 0.000 2.103 257 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 257 L C 1.607 178.345 176.870 -0.220 0.000 1.080 257 L CA 1.800 56.380 54.840 -0.435 0.000 0.764 257 L CB -0.476 41.358 42.059 -0.376 0.000 0.890 257 L HN 0.372 nan 8.230 nan 0.000 0.435 258 D N -1.124 119.137 120.400 -0.231 0.000 2.379 258 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 258 D C 2.420 178.690 176.300 -0.050 0.000 1.006 258 D CA 0.377 54.316 54.000 -0.102 0.000 0.893 258 D CB 0.278 41.029 40.800 -0.082 0.000 1.019 258 D HN 0.248 nan 8.370 nan 0.000 0.503 259 L N -0.133 120.999 121.223 -0.152 0.000 2.027 259 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 259 L C 2.476 179.512 176.870 0.276 0.000 1.074 259 L CA 0.984 55.787 54.840 -0.061 0.000 0.745 259 L CB -0.414 41.317 42.059 -0.546 0.000 0.898 259 L HN 0.101 nan 8.230 nan 0.000 0.433 260 W N 0.543 121.809 121.300 -0.057 0.000 2.335 260 W HA -0.091 4.569 4.660 -0.000 0.000 0.311 260 W C -0.110 176.494 176.519 0.141 0.000 1.213 260 W CA 0.801 58.246 57.345 0.167 0.000 1.274 260 W CB -2.398 27.099 29.460 0.061 0.000 1.148 260 W HN 0.137 nan 8.180 nan 0.000 0.498 261 P HA -0.104 nan 4.420 nan 0.000 0.217 261 P C 1.664 179.051 177.300 0.145 0.000 1.150 261 P CA 2.991 66.157 63.100 0.110 0.000 0.832 261 P CB -0.265 31.456 31.700 0.036 0.000 0.787 262 A N -0.412 122.517 122.820 0.182 0.000 1.902 262 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 262 A C 2.224 179.959 177.584 0.252 0.000 1.181 262 A CA 1.407 53.555 52.037 0.185 0.000 0.623 262 A CB -1.692 17.416 19.000 0.179 0.000 0.818 262 A HN 0.182 nan 8.150 nan 0.000 0.443 263 I N -0.600 120.195 120.570 0.376 0.000 2.546 263 I HA -0.163 4.007 4.170 -0.000 0.000 0.255 263 I C 2.249 178.585 176.117 0.365 0.000 1.163 263 I CA 1.346 62.878 61.300 0.386 0.000 1.457 263 I CB 0.015 38.325 38.000 0.516 0.000 1.092 263 I HN 0.260 nan 8.210 nan 0.000 0.434 264 S N 0.720 116.659 115.700 0.398 0.000 2.355 264 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 264 S C 1.528 176.299 174.600 0.284 0.000 1.031 264 S CA 1.525 60.003 58.200 0.463 0.000 0.993 264 S CB -0.291 63.097 63.200 0.313 0.000 0.859 264 S HN 0.523 nan 8.310 nan 0.000 0.453 265 D N 1.571 122.062 120.400 0.152 0.000 2.183 265 D HA 0.069 4.709 4.640 -0.000 0.000 0.203 265 D C 2.051 178.424 176.300 0.121 0.000 0.969 265 D CA 0.951 55.003 54.000 0.087 0.000 0.842 265 D CB -0.311 40.511 40.800 0.038 0.000 0.957 265 D HN 0.377 nan 8.370 nan 0.000 0.484 266 A N 0.707 123.621 122.820 0.158 0.000 1.898 266 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 266 A C 2.522 180.213 177.584 0.180 0.000 1.181 266 A CA 0.955 53.078 52.037 0.143 0.000 0.620 266 A CB -0.687 18.406 19.000 0.155 0.000 0.819 266 A HN 0.125 nan 8.150 nan 0.000 0.442 267 V N 0.116 120.189 119.914 0.266 0.000 2.343 267 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 267 V C 2.575 178.890 176.094 0.367 0.000 1.051 267 V CA 1.906 64.431 62.300 0.374 0.000 1.036 267 V CB -0.704 31.319 31.823 0.334 0.000 0.654 267 V HN 0.558 nan 8.190 nan 0.000 0.451 268 L N 0.015 121.411 121.223 0.288 0.000 2.017 268 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 268 L C 2.740 179.684 176.870 0.123 0.000 1.073 268 L CA 1.671 56.634 54.840 0.206 0.000 0.745 268 L CB -0.833 41.289 42.059 0.105 0.000 0.894 268 L HN 0.348 nan 8.230 nan 0.000 0.432 269 A N -0.285 122.584 122.820 0.082 0.000 1.933 269 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 269 A C 2.271 179.846 177.584 -0.015 0.000 1.175 269 A CA 2.072 54.126 52.037 0.029 0.000 0.628 269 A CB -0.461 18.551 19.000 0.021 0.000 0.814 269 A HN 0.540 nan 8.150 nan 0.000 0.444 270 E N -2.037 118.132 120.200 -0.051 0.000 2.122 270 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 270 E C 1.278 177.642 176.600 -0.393 0.000 0.977 270 E CA 0.762 57.002 56.400 -0.265 0.000 0.820 270 E CB -0.110 29.335 29.700 -0.425 0.000 0.770 270 E HN 0.712 nan 8.360 nan 0.000 0.462 271 Y N 0.444 120.769 120.300 0.043 0.000 2.458 271 Y HA 0.225 4.775 4.550 -0.000 0.000 0.254 271 Y C 0.554 176.476 175.900 0.037 0.000 1.120 271 Y CA 0.092 58.214 58.100 0.036 0.000 1.282 271 Y CB 0.577 39.058 38.460 0.035 0.000 1.109 271 Y HN -0.171 nan 8.280 nan 0.000 0.526 272 T N 3.373 118.016 114.554 0.149 0.000 2.817 272 T HA 0.165 4.515 4.350 -0.000 0.000 0.295 272 T C 0.241 174.979 174.700 0.063 0.000 0.958 272 T CA -0.077 62.085 62.100 0.102 0.000 1.157 272 T CB -0.020 68.891 68.868 0.073 0.000 0.898 272 T HN 0.056 nan 8.240 nan 0.000 0.536 273 L N 3.228 124.486 121.223 0.060 0.000 2.439 273 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 273 L C 1.249 178.134 176.870 0.025 0.000 1.179 273 L CA -0.382 54.482 54.840 0.040 0.000 0.828 273 L CB 0.384 42.466 42.059 0.039 0.000 1.106 273 L HN 0.693 nan 8.230 nan 0.000 0.467 274 E N 0.000 120.210 120.200 0.016 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 274 E CA 0.000 56.406 56.400 0.010 0.000 0.976 274 E CB 0.000 29.703 29.700 0.005 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440