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 2iy7_1_A DATA FIRST_RESID 25 DATA SEQUENCE SKTITLYLDP ASLPALNQLX DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSX EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE XDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE EVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLXXTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSX DATA SEQUENCE XXXXXXXXXX NNPYVKVXRR LGIIDESQVI FWDSLKELG 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.592 174.600 -0.014 0.000 1.055 25 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 25 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 26 K N 1.062 121.443 120.400 -0.031 0.000 2.426 26 K HA 0.579 4.898 4.320 -0.001 0.000 0.254 26 K C -1.238 175.298 176.600 -0.107 0.000 0.936 26 K CA -0.373 55.880 56.287 -0.058 0.000 0.801 26 K CB 2.115 34.590 32.500 -0.042 0.000 1.139 26 K HN 0.792 nan 8.250 nan 0.000 0.424 27 T N 3.972 118.448 114.554 -0.130 0.000 2.799 27 T HA 0.508 4.857 4.350 -0.001 0.000 0.286 27 T C 0.331 174.824 174.700 -0.343 0.000 0.973 27 T CA -0.380 61.633 62.100 -0.145 0.000 1.035 27 T CB 0.686 69.563 68.868 0.015 0.000 0.932 27 T HN 0.349 nan 8.240 nan 0.000 0.469 28 I N 2.481 122.858 120.570 -0.322 0.000 2.465 28 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 28 I C 0.160 176.104 176.117 -0.288 0.000 1.014 28 I CA -0.726 60.317 61.300 -0.429 0.000 1.093 28 I CB 2.101 39.815 38.000 -0.476 0.000 1.267 28 I HN 0.485 nan 8.210 nan 0.000 0.431 29 T N 7.047 121.445 114.554 -0.260 0.000 2.795 29 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 29 T C -0.432 173.938 174.700 -0.549 0.000 0.980 29 T CA -0.394 61.513 62.100 -0.322 0.000 1.012 29 T CB 1.010 69.710 68.868 -0.280 0.000 0.936 29 T HN 0.156 nan 8.240 nan 0.000 0.457 30 L N 3.737 124.647 121.223 -0.522 0.000 2.333 30 L HA 0.476 4.815 4.340 -0.001 0.000 0.280 30 L C -1.125 175.461 176.870 -0.474 0.000 1.004 30 L CA -0.663 53.891 54.840 -0.476 0.000 0.820 30 L CB 1.074 42.953 42.059 -0.300 0.000 1.247 30 L HN 0.592 nan 8.230 nan 0.000 0.416 31 Y N 4.557 124.651 120.300 -0.344 0.000 2.478 31 Y HA 0.613 5.162 4.550 -0.001 0.000 0.329 31 Y C -0.472 175.340 175.900 -0.145 0.000 0.967 31 Y CA -0.637 57.293 58.100 -0.284 0.000 1.255 31 Y CB 0.961 39.106 38.460 -0.524 0.000 1.103 31 Y HN 0.327 nan 8.280 nan 0.000 0.497 32 L N 3.740 125.010 121.223 0.078 0.000 2.356 32 L HA 0.646 4.985 4.340 -0.001 0.000 0.277 32 L C -1.092 175.824 176.870 0.076 0.000 0.996 32 L CA -0.678 54.195 54.840 0.054 0.000 0.822 32 L CB 2.151 44.215 42.059 0.008 0.000 1.256 32 L HN 0.448 nan 8.230 nan 0.000 0.413 33 D N 3.770 124.217 120.400 0.080 0.000 2.726 33 D HA 0.208 4.847 4.640 -0.001 0.000 0.203 33 D C -2.365 173.990 176.300 0.091 0.000 1.297 33 D CA -0.821 53.234 54.000 0.091 0.000 0.863 33 D CB 2.652 43.503 40.800 0.085 0.000 1.669 33 D HN 0.105 nan 8.370 nan 0.000 0.561 34 P HA 0.198 nan 4.420 nan 0.000 0.240 34 P C 0.204 177.545 177.300 0.067 0.000 1.190 34 P CA 0.247 63.355 63.100 0.013 0.000 0.781 34 P CB 0.628 32.255 31.700 -0.123 0.000 0.931 35 A N -0.258 122.641 122.820 0.132 0.000 3.687 35 A HA 0.606 4.925 4.320 -0.001 0.000 0.164 35 A C 1.668 179.403 177.584 0.253 0.000 1.564 35 A CA 0.172 52.316 52.037 0.179 0.000 0.896 35 A CB -0.161 18.959 19.000 0.199 0.000 1.731 35 A HN -0.069 nan 8.150 nan 0.000 0.607 36 S N -1.659 114.197 115.700 0.261 0.000 2.748 36 S HA 0.185 4.655 4.470 -0.001 0.000 0.241 36 S C 1.881 176.629 174.600 0.247 0.000 1.064 36 S CA 0.354 58.772 58.200 0.364 0.000 0.892 36 S CB -0.473 62.886 63.200 0.266 0.000 0.810 36 S HN 0.447 nan 8.310 nan 0.000 0.555 37 L N 2.029 123.375 121.223 0.205 0.000 1.989 37 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 37 L C -1.028 175.881 176.870 0.064 0.000 1.071 37 L CA 1.597 56.551 54.840 0.189 0.000 0.749 37 L CB -1.584 40.620 42.059 0.242 0.000 0.890 37 L HN 0.219 nan 8.230 nan 0.000 0.431 38 P HA -0.166 nan 4.420 nan 0.000 0.215 38 P C 1.455 178.570 177.300 -0.307 0.000 1.153 38 P CA 1.759 64.799 63.100 -0.100 0.000 0.853 38 P CB -0.038 31.710 31.700 0.080 0.000 0.788 39 A N -0.420 122.283 122.820 -0.196 0.000 1.908 39 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 39 A C 2.224 179.478 177.584 -0.551 0.000 1.181 39 A CA 1.551 53.359 52.037 -0.381 0.000 0.627 39 A CB -1.740 17.020 19.000 -0.401 0.000 0.818 39 A HN 0.111 nan 8.150 nan 0.000 0.445 40 L N -0.272 120.705 121.223 -0.410 0.000 2.042 40 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 40 L C 2.463 179.233 176.870 -0.165 0.000 1.076 40 L CA 1.516 56.220 54.840 -0.228 0.000 0.749 40 L CB -0.688 41.403 42.059 0.053 0.000 0.893 40 L HN 0.491 nan 8.230 nan 0.000 0.432 41 N N -0.363 118.139 118.700 -0.329 0.000 2.142 41 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 41 N C 1.866 177.070 175.510 -0.510 0.000 1.023 41 N CA 1.257 54.029 53.050 -0.463 0.000 0.852 41 N CB -0.103 37.931 38.487 -0.755 0.000 0.998 41 N HN 0.505 nan 8.380 nan 0.000 0.424 42 Q N 0.590 120.005 119.800 -0.641 0.000 2.119 42 Q HA 0.026 4.366 4.340 -0.001 0.000 0.201 42 Q C 0.989 176.649 176.000 -0.566 0.000 0.972 42 Q CA 0.570 56.010 55.803 -0.606 0.000 0.847 42 Q CB 0.085 28.517 28.738 -0.511 0.000 0.903 42 Q HN 0.317 nan 8.270 nan 0.000 0.433 46 F N 1.900 121.735 119.950 -0.191 0.000 2.102 46 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 46 F C 1.963 177.767 175.800 0.007 0.000 1.105 46 F CA 2.369 60.324 58.000 -0.074 0.000 1.239 46 F CB -0.833 38.098 39.000 -0.116 0.000 0.991 46 F HN -0.008 nan 8.300 nan 0.000 0.474 47 T N 0.514 114.987 114.554 -0.134 0.000 2.684 47 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 47 T C 1.848 176.387 174.700 -0.268 0.000 1.036 47 T CA 1.876 63.826 62.100 -0.250 0.000 1.148 47 T CB -0.410 68.533 68.868 0.125 0.000 0.863 47 T HN 0.407 nan 8.240 nan 0.000 0.436 48 Q N 0.762 120.476 119.800 -0.144 0.000 2.234 48 Q HA -0.051 4.288 4.340 -0.001 0.000 0.206 48 Q C 1.122 177.046 176.000 -0.126 0.000 0.980 48 Q CA 1.125 56.851 55.803 -0.128 0.000 0.869 48 Q CB -0.185 28.505 28.738 -0.081 0.000 0.912 48 Q HN 0.545 nan 8.270 nan 0.000 0.436 49 N N 0.605 119.235 118.700 -0.117 0.000 2.273 49 N HA -0.029 4.710 4.740 -0.001 0.000 0.231 49 N C 0.425 175.876 175.510 -0.098 0.000 1.134 49 N CA -0.135 52.869 53.050 -0.077 0.000 0.856 49 N CB 0.352 38.830 38.487 -0.016 0.000 1.068 49 N HN 0.244 nan 8.380 nan 0.000 0.510 50 N N 1.335 119.875 118.700 -0.267 0.000 2.515 50 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 50 N C 1.164 176.610 175.510 -0.107 0.000 1.109 50 N CA 0.710 53.562 53.050 -0.331 0.000 0.903 50 N CB 0.033 37.968 38.487 -0.921 0.000 0.969 50 N HN 0.421 nan 8.380 nan 0.000 0.450 51 E N -0.306 119.831 120.200 -0.104 0.000 2.150 51 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 51 E C -0.294 176.305 176.600 -0.001 0.000 0.985 51 E CA 0.576 56.935 56.400 -0.068 0.000 0.814 51 E CB -0.562 29.096 29.700 -0.071 0.000 0.752 51 E HN 0.276 nan 8.360 nan 0.000 0.466 52 D N 1.446 121.883 120.400 0.062 0.000 2.352 52 D HA 0.030 4.669 4.640 -0.001 0.000 0.245 52 D C 0.366 176.811 176.300 0.241 0.000 1.224 52 D CA -0.145 53.925 54.000 0.117 0.000 0.879 52 D CB 0.922 41.788 40.800 0.109 0.000 1.057 52 D HN -0.152 nan 8.370 nan 0.000 0.491 53 K N 1.840 122.317 120.400 0.128 0.000 2.393 53 K HA 0.022 4.341 4.320 -0.001 0.000 0.193 53 K C 1.434 178.159 176.600 0.208 0.000 1.026 53 K CA 0.417 56.751 56.287 0.078 0.000 1.064 53 K CB 0.384 32.771 32.500 -0.190 0.000 0.833 53 K HN 0.503 nan 8.250 nan 0.000 0.521 54 T N -3.409 111.261 114.554 0.194 0.000 3.010 54 T HA 0.052 4.401 4.350 -0.001 0.000 0.257 54 T C 0.513 175.323 174.700 0.183 0.000 1.020 54 T CA -0.356 61.845 62.100 0.169 0.000 0.938 54 T CB -0.366 68.565 68.868 0.105 0.000 1.049 54 T HN 0.118 nan 8.240 nan 0.000 0.522 55 H N 3.964 123.113 119.070 0.132 0.000 3.070 55 H HA 0.285 4.840 4.556 -0.002 0.000 0.313 55 H C -2.734 172.622 175.328 0.046 0.000 0.997 55 H CA -1.137 54.955 56.048 0.074 0.000 1.438 55 H CB 0.442 30.250 29.762 0.077 0.000 1.455 55 H HN 0.103 nan 8.280 nan 0.000 0.575 56 P HA 0.162 nan 4.420 nan 0.000 0.271 56 P C -0.943 176.201 177.300 -0.261 0.000 1.220 56 P CA 0.179 63.110 63.100 -0.282 0.000 0.768 56 P CB 0.662 32.019 31.700 -0.572 0.000 0.848 57 R N 3.041 123.462 120.500 -0.131 0.000 2.621 57 R HA 0.633 4.972 4.340 -0.001 0.000 0.284 57 R C -0.752 175.374 176.300 -0.289 0.000 0.998 57 R CA -0.718 55.221 56.100 -0.268 0.000 0.895 57 R CB 1.989 32.142 30.300 -0.246 0.000 1.195 57 R HN 0.417 nan 8.270 nan 0.000 0.450 58 I N 3.032 123.335 120.570 -0.446 0.000 2.410 58 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 58 I C -0.964 174.891 176.117 -0.437 0.000 1.009 58 I CA -0.551 60.551 61.300 -0.330 0.000 1.111 58 I CB 1.268 39.118 38.000 -0.251 0.000 1.262 58 I HN 0.375 nan 8.210 nan 0.000 0.443 59 F N 3.738 123.514 119.950 -0.290 0.000 2.404 59 F HA 0.568 5.094 4.527 -0.001 0.000 0.354 59 F C 0.942 176.749 175.800 0.011 0.000 1.122 59 F CA -0.527 57.398 58.000 -0.124 0.000 1.080 59 F CB 1.883 40.777 39.000 -0.177 0.000 1.131 59 F HN 0.460 nan 8.300 nan 0.000 0.471 60 G N 5.713 114.620 108.800 0.178 0.000 4.519 60 G HA2 0.520 4.480 3.960 -0.001 0.000 0.336 60 G HA3 0.520 4.480 3.960 -0.001 0.000 0.336 60 G C -1.055 173.935 174.900 0.150 0.000 1.491 60 G CA -0.359 44.827 45.100 0.142 0.000 1.008 60 G HN 0.524 nan 8.290 nan 0.000 0.515 61 L N 1.313 122.660 121.223 0.207 0.000 2.295 61 L HA 0.258 4.597 4.340 -0.001 0.000 0.281 61 L C 1.316 178.295 176.870 0.183 0.000 1.018 61 L CA -0.651 54.311 54.840 0.203 0.000 0.841 61 L CB 1.660 43.863 42.059 0.240 0.000 1.218 61 L HN 0.245 nan 8.230 nan 0.000 0.424 62 S N 1.315 117.095 115.700 0.134 0.000 2.419 62 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 62 S C 1.648 176.274 174.600 0.044 0.000 1.016 62 S CA 1.280 59.525 58.200 0.074 0.000 0.974 62 S CB -0.090 63.133 63.200 0.039 0.000 0.786 62 S HN 0.577 nan 8.310 nan 0.000 0.492 63 R N -0.612 119.931 120.500 0.071 0.000 2.362 63 R HA 0.290 4.629 4.340 -0.001 0.000 0.227 63 R C -0.932 175.052 176.300 -0.526 0.000 0.905 63 R CA 0.082 56.069 56.100 -0.189 0.000 1.067 63 R CB 0.350 30.514 30.300 -0.225 0.000 1.078 63 R HN 0.282 nan 8.270 nan 0.000 0.516 64 F N 0.592 120.522 119.950 -0.034 0.000 2.547 64 F HA 0.363 4.889 4.527 -0.002 0.000 0.316 64 F C -0.088 175.653 175.800 -0.098 0.000 1.121 64 F CA -1.031 56.926 58.000 -0.072 0.000 0.911 64 F CB 1.923 40.874 39.000 -0.082 0.000 1.179 64 F HN -0.349 nan 8.300 nan 0.000 0.443 65 K N 4.650 125.050 120.400 -0.001 0.000 2.358 65 K HA 0.579 4.898 4.320 -0.001 0.000 0.260 65 K C -1.014 175.501 176.600 -0.142 0.000 0.956 65 K CA -0.432 55.792 56.287 -0.105 0.000 0.834 65 K CB 0.953 33.373 32.500 -0.134 0.000 1.102 65 K HN 0.684 nan 8.250 nan 0.000 0.431 66 I N 6.690 127.126 120.570 -0.224 0.000 2.452 66 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 66 I C -1.910 174.077 176.117 -0.216 0.000 1.079 66 I CA -2.167 58.991 61.300 -0.236 0.000 1.387 66 I CB 0.811 38.644 38.000 -0.278 0.000 1.404 66 I HN 0.483 nan 8.210 nan 0.000 0.522 67 P HA 0.001 nan 4.420 nan 0.000 0.266 67 P C 0.115 177.358 177.300 -0.095 0.000 1.195 67 P CA -0.085 62.938 63.100 -0.129 0.000 0.768 67 P CB 0.553 32.183 31.700 -0.117 0.000 0.838 68 D N 2.085 122.435 120.400 -0.083 0.000 2.158 68 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 68 D C 1.288 177.592 176.300 0.007 0.000 0.995 68 D CA 1.697 55.670 54.000 -0.044 0.000 0.846 68 D CB -0.597 40.176 40.800 -0.045 0.000 0.941 68 D HN 0.575 nan 8.370 nan 0.000 0.456 69 N N 0.389 119.090 118.700 0.002 0.000 2.453 69 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 69 N C 1.745 177.304 175.510 0.082 0.000 1.041 69 N CA 0.627 53.696 53.050 0.032 0.000 0.900 69 N CB -0.340 38.156 38.487 0.015 0.000 0.961 69 N HN 0.262 nan 8.380 nan 0.000 0.443 70 I N 0.018 120.638 120.570 0.082 0.000 2.556 70 I HA 0.017 4.186 4.170 -0.001 0.000 0.251 70 I C 1.901 178.222 176.117 0.341 0.000 1.105 70 I CA 0.314 61.736 61.300 0.203 0.000 1.436 70 I CB -0.036 37.975 38.000 0.019 0.000 1.139 70 I HN 0.068 nan 8.210 nan 0.000 0.438 71 I N 1.156 121.852 120.570 0.209 0.000 2.194 71 I HA -0.343 3.826 4.170 -0.001 0.000 0.246 71 I C 2.612 178.891 176.117 0.269 0.000 1.093 71 I CA 2.179 63.633 61.300 0.256 0.000 1.355 71 I CB -0.688 37.405 38.000 0.154 0.000 1.046 71 I HN 0.385 nan 8.210 nan 0.000 0.413 72 T N -1.783 112.875 114.554 0.174 0.000 2.977 72 T HA -0.181 4.168 4.350 -0.001 0.000 0.271 72 T C 1.598 176.364 174.700 0.109 0.000 1.105 72 T CA 0.897 63.071 62.100 0.122 0.000 1.116 72 T CB -0.338 68.573 68.868 0.072 0.000 0.878 72 T HN 0.472 nan 8.240 nan 0.000 0.509 73 Q N -0.314 119.574 119.800 0.146 0.000 2.435 73 Q HA 0.130 4.469 4.340 -0.001 0.000 0.207 73 Q C -0.437 175.404 176.000 -0.264 0.000 0.956 73 Q CA 0.515 56.292 55.803 -0.044 0.000 0.917 73 Q CB 0.047 28.751 28.738 -0.057 0.000 0.997 73 Q HN 0.654 nan 8.270 nan 0.000 0.497 74 Y N 0.204 120.593 120.300 0.148 0.000 2.446 74 Y HA 0.322 4.871 4.550 -0.001 0.000 0.338 74 Y C 0.110 176.070 175.900 0.100 0.000 1.055 74 Y CA -0.898 57.296 58.100 0.156 0.000 1.101 74 Y CB 1.460 40.066 38.460 0.243 0.000 1.221 74 Y HN -0.138 nan 8.280 nan 0.000 0.460 75 Q N 0.380 120.304 119.800 0.207 0.000 2.297 75 Q HA 0.351 4.690 4.340 -0.001 0.000 0.269 75 Q C -0.580 175.496 176.000 0.126 0.000 1.051 75 Q CA -1.055 54.824 55.803 0.126 0.000 0.869 75 Q CB 1.455 30.246 28.738 0.088 0.000 1.346 75 Q HN 0.765 nan 8.270 nan 0.000 0.457 76 N N 0.142 118.876 118.700 0.057 0.000 2.721 76 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 76 N C -1.026 174.431 175.510 -0.088 0.000 1.072 76 N CA 0.186 53.279 53.050 0.073 0.000 0.710 76 N CB -1.121 37.497 38.487 0.218 0.000 0.993 76 N HN 0.460 nan 8.380 nan 0.000 0.547 77 I N 0.521 120.947 120.570 -0.241 0.000 2.354 77 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 77 I C -0.147 175.660 176.117 -0.517 0.000 0.989 77 I CA -0.542 60.627 61.300 -0.219 0.000 1.188 77 I CB 0.634 38.638 38.000 0.006 0.000 1.342 77 I HN 0.094 nan 8.210 nan 0.000 0.457 78 H N 5.641 124.539 119.070 -0.287 0.000 2.946 78 H HA 0.611 5.166 4.556 -0.001 0.000 0.365 78 H C -1.565 173.381 175.328 -0.637 0.000 1.197 78 H CA -0.379 55.513 56.048 -0.260 0.000 1.131 78 H CB 1.869 31.576 29.762 -0.093 0.000 1.849 78 H HN 0.361 nan 8.280 nan 0.000 0.555 79 F N 0.391 120.466 119.950 0.208 0.000 2.565 79 F HA 0.546 5.072 4.527 -0.002 0.000 0.313 79 F C -0.755 175.092 175.800 0.077 0.000 1.091 79 F CA -0.948 57.134 58.000 0.136 0.000 0.915 79 F CB 2.029 41.077 39.000 0.080 0.000 1.208 79 F HN 0.258 nan 8.300 nan 0.000 0.453 80 V N 2.570 122.603 119.914 0.198 0.000 2.709 80 V HA 0.399 4.518 4.120 -0.001 0.000 0.308 80 V C -0.751 175.390 176.094 0.078 0.000 1.062 80 V CA -0.512 61.839 62.300 0.085 0.000 0.901 80 V CB 1.902 33.720 31.823 -0.009 0.000 1.003 80 V HN 0.865 nan 8.190 nan 0.000 0.425 81 E N 5.227 125.451 120.200 0.040 0.000 2.354 81 E HA 0.374 4.723 4.350 -0.001 0.000 0.269 81 E C -1.254 175.347 176.600 0.001 0.000 1.036 81 E CA -0.438 55.977 56.400 0.025 0.000 0.876 81 E CB 0.987 30.692 29.700 0.009 0.000 1.009 81 E HN 0.667 nan 8.360 nan 0.000 0.416 82 L N 3.932 125.156 121.223 0.002 0.000 2.322 82 L HA 0.499 4.838 4.340 -0.001 0.000 0.279 82 L C 0.001 176.856 176.870 -0.025 0.000 1.036 82 L CA -0.632 54.198 54.840 -0.016 0.000 0.807 82 L CB 1.381 43.430 42.059 -0.017 0.000 1.226 82 L HN 0.509 nan 8.230 nan 0.000 0.433 83 K N 2.390 122.771 120.400 -0.031 0.000 2.535 83 K HA 0.208 4.527 4.320 -0.001 0.000 0.250 83 K C -1.151 175.429 176.600 -0.033 0.000 0.948 83 K CA -0.504 55.766 56.287 -0.030 0.000 0.796 83 K CB 1.386 33.875 32.500 -0.019 0.000 1.216 83 K HN 0.612 nan 8.250 nan 0.000 0.432 84 D N 3.216 123.589 120.400 -0.046 0.000 2.772 84 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 84 D C -0.773 175.493 176.300 -0.058 0.000 1.143 84 D CA 1.676 55.648 54.000 -0.046 0.000 0.700 84 D CB -1.344 39.449 40.800 -0.012 0.000 1.076 84 D HN 1.009 nan 8.370 nan 0.000 0.430 85 N N -1.363 117.272 118.700 -0.107 0.000 2.741 85 N HA -0.271 4.468 4.740 -0.001 0.000 0.250 85 N C -0.381 175.110 175.510 -0.032 0.000 1.115 85 N CA 1.178 54.147 53.050 -0.134 0.000 0.724 85 N CB -0.371 37.988 38.487 -0.213 0.000 1.090 85 N HN 0.477 nan 8.380 nan 0.000 0.558 86 R N -0.449 120.041 120.500 -0.017 0.000 2.698 86 R HA 0.437 4.776 4.340 -0.001 0.000 0.275 86 R C -2.851 173.439 176.300 -0.017 0.000 1.001 86 R CA -1.759 54.347 56.100 0.009 0.000 0.896 86 R CB 1.882 32.205 30.300 0.037 0.000 1.218 86 R HN -0.143 nan 8.270 nan 0.000 0.462 87 P HA -0.024 nan 4.420 nan 0.000 0.271 87 P C -0.042 177.195 177.300 -0.106 0.000 1.218 87 P CA -0.084 62.977 63.100 -0.065 0.000 0.780 87 P CB 0.623 32.271 31.700 -0.085 0.000 0.901 88 T N -1.508 112.975 114.554 -0.118 0.000 2.754 88 T HA 0.119 4.468 4.350 -0.001 0.000 0.286 88 T C 1.201 175.713 174.700 -0.314 0.000 0.997 88 T CA -0.442 61.569 62.100 -0.147 0.000 0.982 88 T CB 0.270 69.082 68.868 -0.094 0.000 1.027 88 T HN 0.372 nan 8.240 nan 0.000 0.529 89 E N 0.284 120.271 120.200 -0.355 0.000 2.401 89 E HA -0.086 4.263 4.350 -0.001 0.000 0.199 89 E C 2.277 178.574 176.600 -0.504 0.000 1.023 89 E CA 0.666 56.652 56.400 -0.689 0.000 0.859 89 E CB -0.421 29.128 29.700 -0.252 0.000 0.780 89 E HN 0.774 nan 8.360 nan 0.000 0.523 90 A N 1.291 123.957 122.820 -0.258 0.000 2.084 90 A HA -0.199 4.121 4.320 -0.001 0.000 0.221 90 A C 2.119 179.590 177.584 -0.189 0.000 1.161 90 A CA 0.930 52.880 52.037 -0.146 0.000 0.653 90 A CB -0.447 18.508 19.000 -0.076 0.000 0.802 90 A HN 0.267 nan 8.150 nan 0.000 0.457 91 L N -1.078 119.952 121.223 -0.321 0.000 2.043 91 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 91 L C 2.104 178.831 176.870 -0.239 0.000 1.075 91 L CA 2.064 56.721 54.840 -0.304 0.000 0.752 91 L CB -0.759 41.086 42.059 -0.356 0.000 0.891 91 L HN 0.367 nan 8.230 nan 0.000 0.432 92 F N -0.311 119.557 119.950 -0.136 0.000 2.134 92 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 92 F C 2.533 178.271 175.800 -0.103 0.000 1.097 92 F CA 1.464 59.380 58.000 -0.140 0.000 1.264 92 F CB -2.058 37.022 39.000 0.134 0.000 1.001 92 F HN 0.068 nan 8.300 nan 0.000 0.479 93 T N 1.139 115.761 114.554 0.113 0.000 2.684 93 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 93 T C 2.223 176.902 174.700 -0.035 0.000 1.036 93 T CA 1.719 63.851 62.100 0.053 0.000 1.148 93 T CB -0.603 68.285 68.868 0.034 0.000 0.863 93 T HN 0.189 nan 8.240 nan 0.000 0.436 94 I N 0.776 121.278 120.570 -0.112 0.000 2.142 94 I HA -0.149 4.021 4.170 -0.001 0.000 0.240 94 I C 2.319 178.340 176.117 -0.159 0.000 1.078 94 I CA 1.351 62.513 61.300 -0.230 0.000 1.343 94 I CB -0.497 37.300 38.000 -0.338 0.000 1.046 94 I HN 0.180 nan 8.210 nan 0.000 0.405 95 L N 0.209 121.307 121.223 -0.209 0.000 2.131 95 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 95 L C 1.926 178.790 176.870 -0.010 0.000 1.092 95 L CA 1.006 55.727 54.840 -0.198 0.000 0.759 95 L CB -0.740 40.876 42.059 -0.739 0.000 0.903 95 L HN 0.254 nan 8.230 nan 0.000 0.435 96 D N 0.004 120.406 120.400 0.003 0.000 2.309 96 D HA -0.178 4.461 4.640 -0.001 0.000 0.212 96 D C 2.061 178.345 176.300 -0.025 0.000 0.968 96 D CA 0.934 54.971 54.000 0.060 0.000 0.882 96 D CB -0.044 40.813 40.800 0.095 0.000 0.918 96 D HN 0.456 nan 8.370 nan 0.000 0.503 97 Q N -0.884 118.844 119.800 -0.120 0.000 2.482 97 Q HA -0.042 4.297 4.340 -0.001 0.000 0.209 97 Q C -0.257 175.404 176.000 -0.565 0.000 0.961 97 Q CA 0.396 55.998 55.803 -0.335 0.000 0.945 97 Q CB 0.284 28.739 28.738 -0.471 0.000 1.012 97 Q HN 0.360 nan 8.270 nan 0.000 0.515 98 Y N 0.391 120.659 120.300 -0.054 0.000 2.805 98 Y HA 0.206 4.755 4.550 -0.002 0.000 0.339 98 Y C -1.609 174.270 175.900 -0.034 0.000 1.012 98 Y CA -2.337 55.734 58.100 -0.048 0.000 1.262 98 Y CB 1.070 39.483 38.460 -0.078 0.000 1.100 98 Y HN 0.033 nan 8.280 nan 0.000 0.559 99 P HA -0.035 nan 4.420 nan 0.000 0.223 99 P C 0.916 178.241 177.300 0.043 0.000 1.151 99 P CA 0.748 63.869 63.100 0.036 0.000 0.787 99 P CB 0.673 32.379 31.700 0.010 0.000 0.788 100 G N 0.141 108.973 108.800 0.053 0.000 2.509 100 G HA2 0.146 4.105 3.960 -0.001 0.000 0.269 100 G HA3 0.146 4.105 3.960 -0.001 0.000 0.269 100 G C -0.468 174.451 174.900 0.032 0.000 1.416 100 G CA -0.784 44.338 45.100 0.037 0.000 1.052 100 G HN 0.130 nan 8.290 nan 0.000 0.542 101 N N 0.084 118.796 118.700 0.020 0.000 2.468 101 N HA 0.313 5.052 4.740 -0.001 0.000 0.265 101 N C -0.121 175.389 175.510 0.001 0.000 1.199 101 N CA 0.161 53.217 53.050 0.011 0.000 0.928 101 N CB 0.585 39.075 38.487 0.005 0.000 1.059 101 N HN 0.482 nan 8.380 nan 0.000 0.467 102 I N -1.523 119.043 120.570 -0.006 0.000 2.545 102 I HA 0.510 4.680 4.170 -0.001 0.000 0.292 102 I C -0.798 175.286 176.117 -0.053 0.000 1.040 102 I CA -0.896 60.381 61.300 -0.038 0.000 1.068 102 I CB 2.092 40.066 38.000 -0.044 0.000 1.251 102 I HN 0.314 nan 8.210 nan 0.000 0.424 103 E N 6.165 126.317 120.200 -0.080 0.000 2.158 103 E HA 0.554 4.903 4.350 -0.001 0.000 0.271 103 E C -1.286 175.235 176.600 -0.132 0.000 0.911 103 E CA -0.794 55.553 56.400 -0.088 0.000 0.767 103 E CB 2.669 32.328 29.700 -0.068 0.000 1.120 103 E HN 0.553 nan 8.360 nan 0.000 0.405 104 L N 3.189 124.320 121.223 -0.154 0.000 2.264 104 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 104 L C 0.165 176.901 176.870 -0.224 0.000 1.044 104 L CA -0.691 54.028 54.840 -0.201 0.000 0.807 104 L CB 0.656 42.586 42.059 -0.214 0.000 1.192 104 L HN 0.389 nan 8.230 nan 0.000 0.425 105 N N 5.220 123.789 118.700 -0.218 0.000 2.527 105 N HA 0.390 5.129 4.740 -0.001 0.000 0.236 105 N C -0.990 174.338 175.510 -0.303 0.000 0.999 105 N CA -0.292 52.615 53.050 -0.237 0.000 0.935 105 N CB 0.717 39.119 38.487 -0.142 0.000 1.132 105 N HN 0.502 nan 8.380 nan 0.000 0.511 106 I N 3.605 123.944 120.570 -0.385 0.000 2.354 106 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 106 I C 0.143 176.001 176.117 -0.432 0.000 0.989 106 I CA -0.667 60.414 61.300 -0.365 0.000 1.188 106 I CB 1.087 38.862 38.000 -0.375 0.000 1.342 106 I HN 0.258 nan 8.210 nan 0.000 0.457 107 H N 7.455 126.406 119.070 -0.198 0.000 2.511 107 H HA 0.632 5.187 4.556 -0.001 0.000 0.328 107 H C -0.724 174.617 175.328 0.021 0.000 1.044 107 H CA -0.509 55.542 56.048 0.004 0.000 1.212 107 H CB 1.914 31.779 29.762 0.171 0.000 1.428 107 H HN 0.366 nan 8.280 nan 0.000 0.483 108 L N 1.953 123.248 121.223 0.120 0.000 2.359 108 L HA 0.254 4.593 4.340 -0.001 0.000 0.256 108 L C 0.374 177.344 176.870 0.167 0.000 1.026 108 L CA -1.095 53.784 54.840 0.065 0.000 0.828 108 L CB 2.305 44.290 42.059 -0.122 0.000 1.406 108 L HN 0.523 nan 8.230 nan 0.000 0.413 109 N N 1.232 120.023 118.700 0.151 0.000 2.470 109 N HA 0.197 4.936 4.740 -0.001 0.000 0.268 109 N C 0.737 176.321 175.510 0.123 0.000 1.136 109 N CA 0.119 53.280 53.050 0.185 0.000 0.961 109 N CB 1.304 39.922 38.487 0.218 0.000 1.067 109 N HN 0.604 nan 8.380 nan 0.000 0.468 110 I N 3.088 123.733 120.570 0.125 0.000 2.142 110 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 110 I C 2.228 178.352 176.117 0.010 0.000 1.078 110 I CA 1.396 62.748 61.300 0.086 0.000 1.343 110 I CB -0.284 37.805 38.000 0.149 0.000 1.046 110 I HN 0.665 nan 8.210 nan 0.000 0.405 111 A N -0.077 122.703 122.820 -0.067 0.000 1.940 111 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 111 A C 1.686 179.088 177.584 -0.304 0.000 1.176 111 A CA 1.809 53.697 52.037 -0.247 0.000 0.631 111 A CB -0.993 17.761 19.000 -0.408 0.000 0.814 111 A HN 0.597 nan 8.150 nan 0.000 0.446 112 H N -0.847 118.257 119.070 0.057 0.000 2.505 112 H HA 0.167 4.722 4.556 -0.002 0.000 0.286 112 H C 2.011 177.395 175.328 0.092 0.000 1.072 112 H CA 0.325 56.409 56.048 0.061 0.000 1.141 112 H CB 0.417 30.202 29.762 0.039 0.000 1.550 112 H HN 0.621 nan 8.280 nan 0.000 0.547 113 S N -0.264 115.547 115.700 0.185 0.000 2.370 113 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 113 S C 2.138 176.937 174.600 0.332 0.000 1.033 113 S CA 1.316 59.620 58.200 0.173 0.000 1.011 113 S CB -0.743 62.553 63.200 0.161 0.000 0.852 113 S HN 0.210 nan 8.310 nan 0.000 0.457 114 V N 1.923 122.115 119.914 0.463 0.000 2.343 114 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 114 V C 3.032 179.374 176.094 0.414 0.000 1.051 114 V CA 1.895 64.528 62.300 0.554 0.000 1.036 114 V CB -0.746 31.253 31.823 0.294 0.000 0.654 114 V HN 0.481 nan 8.190 nan 0.000 0.451 115 Q N -0.622 119.340 119.800 0.270 0.000 2.137 115 Q HA 0.009 4.349 4.340 -0.001 0.000 0.198 115 Q C 2.289 178.399 176.000 0.184 0.000 0.960 115 Q CA 1.207 57.137 55.803 0.212 0.000 0.847 115 Q CB -0.304 28.525 28.738 0.152 0.000 0.915 115 Q HN 0.534 nan 8.270 nan 0.000 0.448 116 L N 0.200 121.515 121.223 0.154 0.000 2.131 116 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 116 L C 2.277 179.186 176.870 0.065 0.000 1.092 116 L CA 0.856 55.745 54.840 0.083 0.000 0.759 116 L CB -0.209 41.885 42.059 0.058 0.000 0.903 116 L HN 0.161 nan 8.230 nan 0.000 0.435 117 I N -0.896 119.733 120.570 0.099 0.000 3.578 117 I HA -0.146 4.023 4.170 -0.001 0.000 0.295 117 I C 2.571 178.795 176.117 0.178 0.000 1.280 117 I CA 0.259 61.594 61.300 0.059 0.000 1.347 117 I CB -0.071 37.901 38.000 -0.047 0.000 1.051 117 I HN 0.192 nan 8.210 nan 0.000 0.460 118 R N 1.501 122.177 120.500 0.294 0.000 2.094 118 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 118 R C -0.647 175.833 176.300 0.301 0.000 1.137 118 R CA 2.152 58.480 56.100 0.380 0.000 0.943 118 R CB -1.186 29.335 30.300 0.369 0.000 0.850 118 R HN 0.288 nan 8.270 nan 0.000 0.433 119 P HA -0.086 nan 4.420 nan 0.000 0.219 119 P C 1.072 178.600 177.300 0.380 0.000 1.150 119 P CA 1.184 64.484 63.100 0.332 0.000 0.814 119 P CB -0.024 31.771 31.700 0.158 0.000 0.787 120 I N -1.134 119.558 120.570 0.203 0.000 2.179 120 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 120 I C 2.274 178.477 176.117 0.143 0.000 1.088 120 I CA 1.346 62.730 61.300 0.139 0.000 1.357 120 I CB -0.710 37.281 38.000 -0.015 0.000 1.051 120 I HN -0.107 nan 8.210 nan 0.000 0.409 121 L N 0.608 121.890 121.223 0.098 0.000 2.083 121 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 121 L C 2.875 179.826 176.870 0.135 0.000 1.083 121 L CA 1.227 56.076 54.840 0.015 0.000 0.752 121 L CB -0.745 41.282 42.059 -0.054 0.000 0.899 121 L HN 0.254 nan 8.230 nan 0.000 0.433 122 A N -0.713 122.287 122.820 0.299 0.000 1.902 122 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 122 A C 2.169 179.878 177.584 0.208 0.000 1.181 122 A CA 1.434 53.678 52.037 0.346 0.000 0.623 122 A CB -0.776 18.423 19.000 0.332 0.000 0.818 122 A HN 0.438 nan 8.150 nan 0.000 0.443 123 Y N 0.222 120.564 120.300 0.070 0.000 2.163 123 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 123 Y C 2.549 178.508 175.900 0.099 0.000 1.136 123 Y CA 2.046 60.146 58.100 -0.001 0.000 1.147 123 Y CB -0.294 38.220 38.460 0.091 0.000 0.987 123 Y HN 0.319 nan 8.280 nan 0.000 0.509 124 R N -0.806 119.777 120.500 0.139 0.000 2.091 124 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 124 R C 1.998 178.259 176.300 -0.066 0.000 1.136 124 R CA 1.950 58.050 56.100 -0.001 0.000 0.959 124 R CB -0.697 29.556 30.300 -0.077 0.000 0.856 124 R HN 0.338 nan 8.270 nan 0.000 0.437 125 F N 1.260 121.182 119.950 -0.047 0.000 2.126 125 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 125 F C 2.442 178.140 175.800 -0.171 0.000 1.096 125 F CA 1.676 59.626 58.000 -0.084 0.000 1.255 125 F CB -0.303 38.657 39.000 -0.066 0.000 0.997 125 F HN 0.027 nan 8.300 nan 0.000 0.479 126 K N -1.022 119.337 120.400 -0.070 0.000 2.288 126 K HA -0.110 4.209 4.320 -0.001 0.000 0.201 126 K C -0.114 176.087 176.600 -0.666 0.000 1.048 126 K CA 1.125 57.181 56.287 -0.385 0.000 0.956 126 K CB -0.090 32.092 32.500 -0.531 0.000 0.746 126 K HN 0.325 nan 8.250 nan 0.000 0.461 127 H N -0.429 118.475 119.070 -0.276 0.000 2.624 127 H HA 0.105 4.660 4.556 -0.001 0.000 0.233 127 H C 0.124 175.373 175.328 -0.132 0.000 1.376 127 H CA -0.360 55.546 56.048 -0.237 0.000 1.137 127 H CB 0.915 30.450 29.762 -0.378 0.000 1.867 127 H HN -0.008 nan 8.280 nan 0.000 0.547 128 L N 1.403 122.607 121.223 -0.032 0.000 2.275 128 L HA -0.112 4.227 4.340 -0.001 0.000 0.215 128 L C 1.850 178.715 176.870 -0.008 0.000 1.119 128 L CA 1.586 56.413 54.840 -0.020 0.000 0.790 128 L CB -0.033 42.021 42.059 -0.010 0.000 0.919 128 L HN 0.555 nan 8.230 nan 0.000 0.443 129 D N -1.578 118.821 120.400 -0.003 0.000 2.317 129 D HA -0.204 4.435 4.640 -0.001 0.000 0.211 129 D C 2.089 178.397 176.300 0.013 0.000 0.966 129 D CA 0.734 54.735 54.000 0.003 0.000 0.876 129 D CB 0.028 40.828 40.800 0.000 0.000 0.927 129 D HN 0.395 nan 8.370 nan 0.000 0.519 130 R N -0.290 120.225 120.500 0.025 0.000 2.470 130 R HA 0.198 4.537 4.340 -0.001 0.000 0.210 130 R C -0.346 175.969 176.300 0.025 0.000 0.873 130 R CA 0.057 56.175 56.100 0.029 0.000 1.015 130 R CB 1.181 31.510 30.300 0.048 0.000 1.348 130 R HN -0.082 nan 8.270 nan 0.000 0.650 131 V N 2.395 122.328 119.914 0.032 0.000 2.394 131 V HA 0.396 4.515 4.120 -0.001 0.000 0.282 131 V C -0.357 175.737 176.094 0.001 0.000 1.031 131 V CA -0.506 61.813 62.300 0.031 0.000 0.881 131 V CB 1.373 33.248 31.823 0.087 0.000 0.982 131 V HN 0.365 nan 8.190 nan 0.000 0.451 132 S N 5.205 120.893 115.700 -0.019 0.000 2.595 132 S HA 0.721 5.191 4.470 -0.001 0.000 0.281 132 S C -0.991 173.566 174.600 -0.072 0.000 1.117 132 S CA -0.921 57.263 58.200 -0.028 0.000 0.873 132 S CB 2.062 65.254 63.200 -0.013 0.000 1.108 132 S HN 0.349 nan 8.310 nan 0.000 0.477 133 I N 2.509 123.025 120.570 -0.090 0.000 2.312 133 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 133 I C 1.504 177.536 176.117 -0.141 0.000 1.031 133 I CA -0.023 61.142 61.300 -0.225 0.000 1.293 133 I CB 0.921 38.585 38.000 -0.560 0.000 1.403 133 I HN 0.994 nan 8.210 nan 0.000 0.484 134 Q N 6.270 125.976 119.800 -0.157 0.000 2.033 134 Q HA -0.049 4.290 4.340 -0.001 0.000 0.196 134 Q C -0.033 175.899 176.000 -0.113 0.000 0.970 134 Q CA 1.178 56.917 55.803 -0.106 0.000 0.828 134 Q CB 0.640 29.314 28.738 -0.108 0.000 0.895 134 Q HN 0.811 nan 8.270 nan 0.000 0.440 135 Q N -1.132 118.549 119.800 -0.199 0.000 2.702 135 Q HA 0.469 4.808 4.340 -0.001 0.000 0.289 135 Q C -1.717 174.081 176.000 -0.337 0.000 0.923 135 Q CA -0.704 54.974 55.803 -0.208 0.000 0.787 135 Q CB 0.772 29.408 28.738 -0.169 0.000 1.476 135 Q HN 0.127 nan 8.270 nan 0.000 0.402 136 L N 1.246 122.264 121.223 -0.342 0.000 2.365 136 L HA 0.619 4.959 4.340 -0.001 0.000 0.273 136 L C -1.138 175.455 176.870 -0.461 0.000 1.000 136 L CA -0.879 53.686 54.840 -0.457 0.000 0.819 136 L CB 2.114 43.865 42.059 -0.514 0.000 1.284 136 L HN 0.672 nan 8.230 nan 0.000 0.418 137 N N 2.647 121.029 118.700 -0.530 0.000 2.399 137 N HA 0.666 5.405 4.740 -0.001 0.000 0.280 137 N C -1.495 173.672 175.510 -0.572 0.000 1.008 137 N CA -0.401 52.346 53.050 -0.505 0.000 0.894 137 N CB 1.849 40.071 38.487 -0.442 0.000 1.273 137 N HN 0.317 nan 8.380 nan 0.000 0.486 138 L N 2.827 123.660 121.223 -0.651 0.000 2.346 138 L HA 0.568 4.907 4.340 -0.001 0.000 0.276 138 L C -1.120 175.475 176.870 -0.459 0.000 1.006 138 L CA -0.669 53.887 54.840 -0.474 0.000 0.817 138 L CB 0.802 42.583 42.059 -0.463 0.000 1.272 138 L HN 0.479 nan 8.230 nan 0.000 0.421 139 Y N -0.171 120.177 120.300 0.080 0.000 2.462 139 Y HA 0.397 4.947 4.550 -0.001 0.000 0.346 139 Y C -0.192 175.821 175.900 0.190 0.000 0.976 139 Y CA -1.274 56.911 58.100 0.141 0.000 1.044 139 Y CB 1.444 39.932 38.460 0.047 0.000 1.230 139 Y HN 0.471 nan 8.280 nan 0.000 0.455 140 D N 1.845 122.496 120.400 0.419 0.000 2.458 140 D HA -0.071 4.568 4.640 -0.001 0.000 0.243 140 D C 0.673 177.131 176.300 0.263 0.000 1.146 140 D CA 0.635 54.844 54.000 0.349 0.000 0.877 140 D CB 1.186 42.245 40.800 0.431 0.000 1.176 140 D HN 0.792 nan 8.370 nan 0.000 0.461 141 D N 1.471 121.984 120.400 0.188 0.000 2.123 141 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 141 D C 1.059 177.453 176.300 0.158 0.000 0.992 141 D CA 1.844 55.942 54.000 0.164 0.000 0.833 141 D CB 0.312 41.166 40.800 0.089 0.000 0.954 141 D HN 0.637 nan 8.370 nan 0.000 0.455 142 G N -1.498 107.379 108.800 0.129 0.000 2.480 142 G HA2 0.091 4.050 3.960 -0.001 0.000 0.109 142 G HA3 0.091 4.050 3.960 -0.001 0.000 0.109 142 G C -0.386 174.488 174.900 -0.043 0.000 1.172 142 G CA -0.010 45.118 45.100 0.047 0.000 1.091 142 G HN 0.531 nan 8.290 nan 0.000 0.464 146 Y N 0.495 120.668 120.300 -0.212 0.000 2.220 146 Y HA -0.071 4.479 4.550 -0.001 0.000 0.291 146 Y C 2.227 177.971 175.900 -0.260 0.000 1.129 146 Y CA 1.220 59.063 58.100 -0.428 0.000 1.161 146 Y CB -0.301 37.854 38.460 -0.508 0.000 0.997 146 Y HN -0.091 nan 8.280 nan 0.000 0.522 147 V N 0.316 120.201 119.914 -0.048 0.000 2.332 147 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 147 V C 1.753 177.851 176.094 0.007 0.000 1.055 147 V CA 2.166 64.455 62.300 -0.018 0.000 1.038 147 V CB -0.532 31.247 31.823 -0.074 0.000 0.651 147 V HN 0.374 nan 8.190 nan 0.000 0.450 148 D N -0.025 120.362 120.400 -0.021 0.000 2.117 148 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 148 D C 2.146 178.467 176.300 0.036 0.000 0.987 148 D CA 1.131 55.134 54.000 0.005 0.000 0.829 148 D CB -0.235 40.560 40.800 -0.007 0.000 0.961 148 D HN 0.337 nan 8.370 nan 0.000 0.460 149 L N 0.515 121.750 121.223 0.020 0.000 2.083 149 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 149 L C 2.375 179.427 176.870 0.302 0.000 1.083 149 L CA 0.903 55.813 54.840 0.116 0.000 0.752 149 L CB -0.237 41.827 42.059 0.008 0.000 0.899 149 L HN -0.062 nan 8.230 nan 0.000 0.433 150 E N 0.924 121.293 120.200 0.282 0.000 2.160 150 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 150 E C 1.855 178.466 176.600 0.018 0.000 0.991 150 E CA 1.426 57.978 56.400 0.254 0.000 0.810 150 E CB -0.011 29.822 29.700 0.223 0.000 0.742 150 E HN 0.303 nan 8.360 nan 0.000 0.466 151 K N 0.077 120.494 120.400 0.028 0.000 2.504 151 K HA -0.025 4.294 4.320 -0.001 0.000 0.195 151 K C 0.829 177.397 176.600 -0.053 0.000 1.036 151 K CA 0.594 56.868 56.287 -0.022 0.000 0.984 151 K CB 0.241 32.745 32.500 0.007 0.000 0.788 151 K HN 0.059 nan 8.250 nan 0.000 0.488 152 E N 0.749 120.930 120.200 -0.032 0.000 2.463 152 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 152 E C 1.196 177.694 176.600 -0.170 0.000 1.041 152 E CA 0.174 56.567 56.400 -0.012 0.000 0.879 152 E CB 0.439 30.215 29.700 0.128 0.000 0.997 152 E HN 0.379 nan 8.360 nan 0.000 0.478 153 E N 1.443 121.301 120.200 -0.571 0.000 2.187 153 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 153 E C 0.646 176.961 176.600 -0.475 0.000 1.004 153 E CA 1.299 57.016 56.400 -1.139 0.000 0.813 153 E CB -0.017 29.047 29.700 -1.060 0.000 0.736 153 E HN 0.236 nan 8.360 nan 0.000 0.468 154 N N -0.243 118.312 118.700 -0.241 0.000 2.235 154 N HA 0.033 4.772 4.740 -0.001 0.000 0.209 154 N C -0.686 174.792 175.510 -0.053 0.000 1.122 154 N CA -0.306 52.672 53.050 -0.120 0.000 0.845 154 N CB 0.517 38.945 38.487 -0.099 0.000 1.004 154 N HN -0.076 nan 8.380 nan 0.000 0.499 155 K N 0.829 121.212 120.400 -0.029 0.000 2.087 155 K HA 0.086 4.405 4.320 -0.001 0.000 0.255 155 K C -0.441 176.172 176.600 0.022 0.000 0.988 155 K CA -0.425 55.863 56.287 0.002 0.000 0.915 155 K CB 0.877 33.386 32.500 0.014 0.000 1.043 155 K HN -0.045 nan 8.250 nan 0.000 0.457 156 D N 2.925 123.332 120.400 0.012 0.000 2.416 156 D HA 0.006 4.646 4.640 -0.001 0.000 0.240 156 D C 1.151 177.457 176.300 0.008 0.000 1.250 156 D CA -0.254 53.753 54.000 0.011 0.000 0.967 156 D CB 0.194 40.995 40.800 0.002 0.000 1.059 156 D HN 0.242 nan 8.370 nan 0.000 0.512 157 I N 2.226 122.808 120.570 0.021 0.000 2.208 157 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 157 I C 2.308 178.400 176.117 -0.041 0.000 1.097 157 I CA 0.789 62.090 61.300 0.002 0.000 1.363 157 I CB -1.360 36.647 38.000 0.011 0.000 1.051 157 I HN 0.338 nan 8.210 nan 0.000 0.413 158 S N 0.525 116.204 115.700 -0.035 0.000 2.359 158 S HA -0.169 4.300 4.470 -0.001 0.000 0.224 158 S C 2.212 176.778 174.600 -0.058 0.000 1.035 158 S CA 1.630 59.798 58.200 -0.053 0.000 1.018 158 S CB -0.173 63.014 63.200 -0.022 0.000 0.876 158 S HN 0.510 nan 8.310 nan 0.000 0.448 159 A N 1.405 124.205 122.820 -0.033 0.000 1.930 159 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 159 A C 2.084 179.649 177.584 -0.032 0.000 1.175 159 A CA 1.438 53.459 52.037 -0.027 0.000 0.627 159 A CB -0.568 18.424 19.000 -0.013 0.000 0.815 159 A HN 0.542 nan 8.150 nan 0.000 0.443 160 E N 0.163 120.344 120.200 -0.033 0.000 2.077 160 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 160 E C 1.989 178.555 176.600 -0.057 0.000 0.989 160 E CA 1.176 57.560 56.400 -0.027 0.000 0.800 160 E CB -0.469 29.222 29.700 -0.014 0.000 0.746 160 E HN 0.737 nan 8.360 nan 0.000 0.452 161 I N 1.150 121.648 120.570 -0.120 0.000 2.163 161 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 161 I C 2.425 178.439 176.117 -0.172 0.000 1.085 161 I CA 1.310 62.472 61.300 -0.229 0.000 1.347 161 I CB -0.229 37.496 38.000 -0.458 0.000 1.044 161 I HN 0.037 nan 8.210 nan 0.000 0.408 162 K N 0.145 120.476 120.400 -0.115 0.000 2.057 162 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 162 K C 2.170 178.758 176.600 -0.020 0.000 1.049 162 K CA 1.490 57.743 56.287 -0.056 0.000 0.931 162 K CB -0.185 32.295 32.500 -0.033 0.000 0.714 162 K HN 0.185 nan 8.250 nan 0.000 0.440 163 Q N 0.986 120.778 119.800 -0.014 0.000 2.079 163 Q HA -0.070 4.269 4.340 -0.001 0.000 0.200 163 Q C 1.835 177.862 176.000 0.045 0.000 0.974 163 Q CA 1.716 57.525 55.803 0.010 0.000 0.840 163 Q CB -0.188 28.555 28.738 0.008 0.000 0.898 163 Q HN 0.275 nan 8.270 nan 0.000 0.430 164 A N 0.489 123.342 122.820 0.054 0.000 1.902 164 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 164 A C 1.933 179.600 177.584 0.138 0.000 1.181 164 A CA 1.658 53.777 52.037 0.137 0.000 0.623 164 A CB -0.615 18.406 19.000 0.035 0.000 0.818 164 A HN 0.573 nan 8.150 nan 0.000 0.443 165 E N -0.118 120.113 120.200 0.051 0.000 2.058 165 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 165 E C 2.079 178.720 176.600 0.068 0.000 0.997 165 E CA 1.502 57.938 56.400 0.059 0.000 0.801 165 E CB -0.177 29.551 29.700 0.047 0.000 0.746 165 E HN 0.605 nan 8.360 nan 0.000 0.450 166 K N 0.675 121.106 120.400 0.051 0.000 2.026 166 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 166 K C 2.256 178.883 176.600 0.045 0.000 1.048 166 K CA 1.366 57.678 56.287 0.042 0.000 0.929 166 K CB -0.089 32.424 32.500 0.022 0.000 0.713 166 K HN 0.141 nan 8.250 nan 0.000 0.439 167 Q N 0.406 120.218 119.800 0.020 0.000 2.230 167 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 167 Q C 2.098 178.033 176.000 -0.109 0.000 0.963 167 Q CA 0.686 56.413 55.803 -0.127 0.000 0.866 167 Q CB -0.052 28.508 28.738 -0.297 0.000 0.931 167 Q HN 0.179 nan 8.270 nan 0.000 0.452 168 L N 0.241 121.570 121.223 0.176 0.000 2.056 168 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 168 L C 2.321 179.298 176.870 0.178 0.000 1.078 168 L CA 1.854 56.865 54.840 0.286 0.000 0.749 168 L CB -0.850 41.317 42.059 0.180 0.000 0.901 168 L HN 0.045 nan 8.230 nan 0.000 0.433 169 S N -1.341 114.422 115.700 0.105 0.000 2.365 169 S HA -0.309 4.161 4.470 -0.001 0.000 0.225 169 S C 2.262 176.925 174.600 0.105 0.000 1.039 169 S CA 1.473 59.715 58.200 0.071 0.000 1.033 169 S CB -0.680 62.550 63.200 0.050 0.000 0.887 169 S HN 0.747 nan 8.310 nan 0.000 0.447 170 H N -0.891 118.198 119.070 0.032 0.000 2.352 170 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 170 H C 2.075 177.481 175.328 0.130 0.000 1.097 170 H CA 2.017 58.088 56.048 0.038 0.000 1.311 170 H CB -0.546 29.195 29.762 -0.035 0.000 1.377 170 H HN 0.600 nan 8.280 nan 0.000 0.504 171 Y N 1.518 121.878 120.300 0.100 0.000 2.181 171 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 171 Y C 2.521 178.534 175.900 0.188 0.000 1.146 171 Y CA 1.234 59.412 58.100 0.131 0.000 1.164 171 Y CB -0.725 37.815 38.460 0.133 0.000 0.982 171 Y HN 0.137 nan 8.280 nan 0.000 0.515 172 L N -0.828 120.456 121.223 0.103 0.000 2.217 172 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 172 L C 2.301 179.228 176.870 0.094 0.000 1.107 172 L CA 0.764 55.589 54.840 -0.024 0.000 0.783 172 L CB -0.445 41.585 42.059 -0.048 0.000 0.919 172 L HN 0.199 nan 8.230 nan 0.000 0.442 173 L N -0.827 120.466 121.223 0.117 0.000 2.209 173 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 173 L C 2.462 179.447 176.870 0.193 0.000 1.094 173 L CA 1.496 56.417 54.840 0.137 0.000 0.790 173 L CB -0.441 41.613 42.059 -0.008 0.000 0.932 173 L HN 0.378 nan 8.230 nan 0.000 0.447 174 T N -5.109 109.483 114.554 0.063 0.000 2.971 174 T HA 0.251 4.600 4.350 -0.001 0.000 0.252 174 T C 1.452 176.148 174.700 -0.007 0.000 1.022 174 T CA 0.521 62.569 62.100 -0.086 0.000 0.980 174 T CB 0.875 69.569 68.868 -0.290 0.000 1.044 174 T HN 0.344 nan 8.240 nan 0.000 0.501 175 G N 1.828 110.812 108.800 0.307 0.000 2.148 175 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.254 175 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.254 175 G C -0.118 175.044 174.900 0.437 0.000 0.981 175 G CA 0.133 45.507 45.100 0.457 0.000 0.670 175 G HN 0.613 nan 8.290 nan 0.000 0.528 176 K N 0.088 120.702 120.400 0.357 0.000 2.182 176 K HA 0.661 4.980 4.320 -0.001 0.000 0.262 176 K C 0.176 176.838 176.600 0.104 0.000 0.957 176 K CA -0.802 55.614 56.287 0.215 0.000 0.842 176 K CB 1.841 34.449 32.500 0.181 0.000 1.099 176 K HN 0.249 nan 8.250 nan 0.000 0.438 177 I N 2.303 122.806 120.570 -0.111 0.000 2.321 177 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 177 I C 0.146 176.113 176.117 -0.250 0.000 0.998 177 I CA -0.317 60.775 61.300 -0.347 0.000 1.227 177 I CB 0.891 38.695 38.000 -0.326 0.000 1.368 177 I HN 0.271 nan 8.210 nan 0.000 0.466 178 K N 7.245 127.380 120.400 -0.442 0.000 2.729 178 K HA 0.403 4.722 4.320 -0.001 0.000 0.269 178 K C -1.961 174.357 176.600 -0.469 0.000 1.065 178 K CA -0.426 55.671 56.287 -0.316 0.000 1.000 178 K CB 0.992 33.338 32.500 -0.257 0.000 1.283 178 K HN 0.321 nan 8.250 nan 0.000 0.491 179 F N 2.570 122.476 119.950 -0.073 0.000 2.449 179 F HA 0.249 4.776 4.527 0.000 0.000 0.342 179 F C 1.007 176.780 175.800 -0.045 0.000 1.127 179 F CA -0.722 57.242 58.000 -0.060 0.000 0.975 179 F CB 1.761 40.724 39.000 -0.062 0.000 1.146 179 F HN 0.488 nan 8.300 nan 0.000 0.444 180 D N 0.617 121.092 120.400 0.125 0.000 2.178 180 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 180 D C 0.528 176.874 176.300 0.077 0.000 0.980 180 D CA 1.417 55.458 54.000 0.068 0.000 0.842 180 D CB 0.159 40.979 40.800 0.034 0.000 0.948 180 D HN 0.239 nan 8.370 nan 0.000 0.472 181 N N -0.326 118.436 118.700 0.104 0.000 2.716 181 N HA 0.138 4.877 4.740 -0.001 0.000 0.253 181 N C -2.280 173.247 175.510 0.027 0.000 1.170 181 N CA -1.627 51.458 53.050 0.058 0.000 0.807 181 N CB 1.778 40.288 38.487 0.040 0.000 1.183 181 N HN -0.252 nan 8.380 nan 0.000 0.524 182 P HA -0.048 nan 4.420 nan 0.000 0.219 182 P C 1.066 178.305 177.300 -0.101 0.000 1.146 182 P CA 1.227 64.285 63.100 -0.070 0.000 0.808 182 P CB 0.515 32.210 31.700 -0.008 0.000 0.779 183 T N -0.392 114.148 114.554 -0.023 0.000 2.701 183 T HA -0.069 4.280 4.350 -0.001 0.000 0.263 183 T C 1.673 176.430 174.700 0.094 0.000 1.040 183 T CA 0.935 63.052 62.100 0.029 0.000 1.147 183 T CB -0.610 68.294 68.868 0.060 0.000 0.865 183 T HN -0.024 nan 8.240 nan 0.000 0.426 184 I N 1.808 122.422 120.570 0.074 0.000 2.394 184 I HA -0.042 4.127 4.170 -0.001 0.000 0.251 184 I C 2.853 178.985 176.117 0.024 0.000 1.136 184 I CA 0.696 62.067 61.300 0.119 0.000 1.425 184 I CB -1.569 36.453 38.000 0.036 0.000 1.079 184 I HN 0.169 nan 8.210 nan 0.000 0.425 185 A N 0.933 123.646 122.820 -0.178 0.000 2.076 185 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 185 A C 2.373 179.664 177.584 -0.489 0.000 1.160 185 A CA 1.187 52.936 52.037 -0.480 0.000 0.653 185 A CB -0.613 17.696 19.000 -1.152 0.000 0.801 185 A HN 0.355 nan 8.150 nan 0.000 0.455 186 R N -2.098 118.210 120.500 -0.319 0.000 2.193 186 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 186 R C 0.427 176.553 176.300 -0.289 0.000 1.110 186 R CA 1.301 57.217 56.100 -0.307 0.000 0.988 186 R CB -0.233 29.767 30.300 -0.499 0.000 0.871 186 R HN 0.709 nan 8.270 nan 0.000 0.458 187 Y N -1.139 119.212 120.300 0.085 0.000 2.584 187 Y HA 0.123 4.672 4.550 -0.002 0.000 0.254 187 Y C 1.150 177.185 175.900 0.224 0.000 1.177 187 Y CA -0.477 57.700 58.100 0.128 0.000 1.216 187 Y CB 0.975 39.427 38.460 -0.012 0.000 1.172 187 Y HN -0.121 nan 8.280 nan 0.000 0.529 188 V N -5.389 114.618 119.914 0.156 0.000 3.214 188 V HA 0.136 4.255 4.120 -0.001 0.000 0.330 188 V C 0.855 177.040 176.094 0.152 0.000 1.403 188 V CA -0.545 61.880 62.300 0.209 0.000 1.143 188 V CB -0.830 31.015 31.823 0.036 0.000 1.098 188 V HN 0.365 nan 8.190 nan 0.000 0.463 189 W N 1.937 123.432 121.300 0.324 0.000 2.421 189 W HA -0.132 4.528 4.660 -0.001 0.000 0.270 189 W C 2.658 179.288 176.519 0.185 0.000 1.233 189 W CA 1.655 59.151 57.345 0.252 0.000 1.226 189 W CB -0.128 29.463 29.460 0.218 0.000 1.121 189 W HN 0.516 nan 8.180 nan 0.000 0.579 190 Q N 0.576 120.608 119.800 0.388 0.000 2.291 190 Q HA -0.176 4.163 4.340 -0.001 0.000 0.205 190 Q C 1.828 177.889 176.000 0.103 0.000 0.970 190 Q CA 1.763 57.687 55.803 0.201 0.000 0.876 190 Q CB -0.837 27.960 28.738 0.100 0.000 0.935 190 Q HN 0.282 nan 8.270 nan 0.000 0.455 191 S N -0.726 115.050 115.700 0.127 0.000 2.555 191 S HA 0.189 4.658 4.470 -0.001 0.000 0.230 191 S C 1.525 176.095 174.600 -0.050 0.000 0.978 191 S CA 0.466 58.705 58.200 0.066 0.000 0.934 191 S CB 0.380 63.647 63.200 0.112 0.000 0.766 191 S HN 0.527 nan 8.310 nan 0.000 0.533 192 A N -0.494 122.248 122.820 -0.130 0.000 2.027 192 A HA 0.681 5.000 4.320 -0.001 0.000 0.196 192 A C 0.061 177.236 177.584 -0.682 0.000 1.573 192 A CA -0.120 51.626 52.037 -0.485 0.000 1.097 192 A CB 0.526 19.076 19.000 -0.751 0.000 1.196 192 A HN 0.399 nan 8.150 nan 0.000 0.462 193 F N -0.839 119.174 119.950 0.105 0.000 2.629 193 F HA 0.584 5.110 4.527 -0.001 0.000 0.316 193 F C -2.857 172.947 175.800 0.008 0.000 1.081 193 F CA -2.923 55.100 58.000 0.038 0.000 0.954 193 F CB 0.923 39.932 39.000 0.015 0.000 1.337 193 F HN -0.248 nan 8.300 nan 0.000 0.474 194 P HA 0.325 nan 4.420 nan 0.000 0.271 194 P C -1.253 176.051 177.300 0.008 0.000 1.220 194 P CA -0.151 62.982 63.100 0.055 0.000 0.768 194 P CB 0.716 32.423 31.700 0.011 0.000 0.848 195 V N 0.256 120.152 119.914 -0.030 0.000 2.971 195 V HA 0.756 4.875 4.120 -0.001 0.000 0.309 195 V C -0.931 175.046 176.094 -0.195 0.000 1.130 195 V CA -1.225 60.987 62.300 -0.146 0.000 0.964 195 V CB 2.494 34.243 31.823 -0.124 0.000 1.029 195 V HN 0.294 nan 8.190 nan 0.000 0.427 196 K N 2.355 122.550 120.400 -0.341 0.000 2.507 196 K HA 0.641 4.960 4.320 -0.001 0.000 0.252 196 K C -1.909 174.341 176.600 -0.582 0.000 0.943 196 K CA -0.453 55.614 56.287 -0.368 0.000 0.808 196 K CB 1.653 33.955 32.500 -0.331 0.000 1.142 196 K HN 0.764 nan 8.250 nan 0.000 0.426 197 Y N 2.494 122.502 120.300 -0.487 0.000 2.334 197 Y HA 0.327 4.876 4.550 -0.002 0.000 0.328 197 Y C 0.185 175.541 175.900 -0.907 0.000 1.130 197 Y CA -0.304 57.422 58.100 -0.624 0.000 1.163 197 Y CB 1.327 39.324 38.460 -0.773 0.000 1.207 197 Y HN 0.436 nan 8.280 nan 0.000 0.471 198 H N 4.170 122.967 119.070 -0.455 0.000 2.762 198 H HA 0.256 4.812 4.556 -0.002 0.000 0.310 198 H C -1.374 173.959 175.328 0.007 0.000 1.004 198 H CA -0.694 55.208 56.048 -0.243 0.000 1.267 198 H CB 0.665 30.335 29.762 -0.153 0.000 1.437 198 H HN 0.441 nan 8.280 nan 0.000 0.498 199 F N 2.040 122.166 119.950 0.293 0.000 2.399 199 F HA 0.064 4.590 4.527 -0.002 0.000 0.334 199 F C 1.286 177.315 175.800 0.382 0.000 1.097 199 F CA -1.046 57.176 58.000 0.371 0.000 1.076 199 F CB 1.132 40.352 39.000 0.366 0.000 1.162 199 F HN 0.377 nan 8.300 nan 0.000 0.495 200 L N 1.450 123.070 121.223 0.661 0.000 2.141 200 L HA 0.030 4.369 4.340 -0.001 0.000 0.209 200 L C 0.771 177.905 176.870 0.439 0.000 1.094 200 L CA 1.573 56.707 54.840 0.489 0.000 0.763 200 L CB -0.281 41.982 42.059 0.340 0.000 0.908 200 L HN 0.469 nan 8.230 nan 0.000 0.437 201 S N -2.046 113.924 115.700 0.448 0.000 2.746 201 S HA 0.281 4.750 4.470 -0.001 0.000 0.273 201 S C 0.945 175.873 174.600 0.546 0.000 1.172 201 S CA 0.008 58.420 58.200 0.353 0.000 1.116 201 S CB 0.637 63.856 63.200 0.032 0.000 1.057 201 S HN 0.478 nan 8.310 nan 0.000 0.483 202 T N 1.012 115.878 114.554 0.519 0.000 3.023 202 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 202 T C 1.043 176.004 174.700 0.437 0.000 1.093 202 T CA 0.866 63.304 62.100 0.562 0.000 1.129 202 T CB -0.277 68.919 68.868 0.547 0.000 0.899 202 T HN 0.476 nan 8.240 nan 0.000 0.491 203 D N 0.545 121.140 120.400 0.325 0.000 2.144 203 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 203 D C 1.564 177.975 176.300 0.185 0.000 0.984 203 D CA 0.950 55.082 54.000 0.220 0.000 0.834 203 D CB -0.504 40.394 40.800 0.163 0.000 0.955 203 D HN 0.470 nan 8.370 nan 0.000 0.465 204 Y N 0.403 120.753 120.300 0.083 0.000 2.128 204 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 204 Y C 1.985 177.760 175.900 -0.208 0.000 1.154 204 Y CA 1.506 59.569 58.100 -0.063 0.000 1.149 204 Y CB -0.538 37.886 38.460 -0.061 0.000 0.976 204 Y HN -0.115 nan 8.280 nan 0.000 0.505 205 F N 0.089 120.006 119.950 -0.054 0.000 2.407 205 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 205 F C 2.044 177.729 175.800 -0.192 0.000 1.097 205 F CA 1.549 59.400 58.000 -0.249 0.000 1.422 205 F CB -0.167 38.626 39.000 -0.344 0.000 1.067 205 F HN 0.105 nan 8.300 nan 0.000 0.539 206 E N -0.661 119.591 120.200 0.086 0.000 2.415 206 E HA 0.005 4.354 4.350 -0.001 0.000 0.197 206 E C 1.665 178.251 176.600 -0.023 0.000 1.007 206 E CA 0.265 56.703 56.400 0.063 0.000 0.890 206 E CB 0.168 29.953 29.700 0.142 0.000 0.891 206 E HN 0.316 nan 8.360 nan 0.000 0.496 207 K N 0.224 120.569 120.400 -0.091 0.000 2.365 207 K HA 0.258 4.577 4.320 -0.001 0.000 0.195 207 K C 0.419 176.905 176.600 -0.191 0.000 1.079 207 K CA 0.054 56.279 56.287 -0.103 0.000 0.979 207 K CB 0.994 33.460 32.500 -0.056 0.000 0.929 207 K HN -0.099 nan 8.250 nan 0.000 0.523 208 A N 2.241 124.826 122.820 -0.392 0.000 2.376 208 A HA 0.087 4.406 4.320 -0.001 0.000 0.298 208 A C 0.667 178.017 177.584 -0.390 0.000 1.271 208 A CA -0.178 51.579 52.037 -0.467 0.000 0.926 208 A CB 0.155 18.564 19.000 -0.986 0.000 1.141 208 A HN 0.183 nan 8.150 nan 0.000 0.539 209 E N 1.828 121.939 120.200 -0.147 0.000 2.118 209 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 209 E C 1.219 177.768 176.600 -0.085 0.000 0.992 209 E CA 1.767 58.115 56.400 -0.086 0.000 0.804 209 E CB -0.238 29.461 29.700 -0.002 0.000 0.741 209 E HN 1.023 nan 8.360 nan 0.000 0.458 210 F N -0.278 119.605 119.950 -0.112 0.000 2.451 210 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 210 F C 1.676 177.414 175.800 -0.104 0.000 1.101 210 F CA 0.662 58.605 58.000 -0.094 0.000 1.436 210 F CB -0.342 38.605 39.000 -0.088 0.000 1.074 210 F HN -0.124 nan 8.300 nan 0.000 0.553 211 L N 0.446 121.132 121.223 -0.895 0.000 2.591 211 L HA 0.030 4.369 4.340 -0.001 0.000 0.228 211 L C 2.477 179.166 176.870 -0.302 0.000 1.133 211 L CA 0.335 54.756 54.840 -0.698 0.000 0.880 211 L CB -0.609 40.893 42.059 -0.928 0.000 1.033 211 L HN 0.349 nan 8.230 nan 0.000 0.450 212 Q N 1.263 120.943 119.800 -0.200 0.000 2.096 212 Q HA -0.233 4.106 4.340 -0.001 0.000 0.208 212 Q C -0.632 175.348 176.000 -0.033 0.000 0.993 212 Q CA 2.201 57.954 55.803 -0.083 0.000 0.862 212 Q CB -0.570 28.139 28.738 -0.048 0.000 0.915 212 Q HN 0.311 nan 8.270 nan 0.000 0.416 213 P HA -0.150 nan 4.420 nan 0.000 0.218 213 P C 1.116 178.434 177.300 0.030 0.000 1.149 213 P CA 0.897 64.000 63.100 0.004 0.000 0.817 213 P CB -0.044 31.649 31.700 -0.012 0.000 0.785 214 L N -0.006 121.208 121.223 -0.016 0.000 2.095 214 L HA -0.007 4.332 4.340 -0.001 0.000 0.204 214 L C 2.247 179.164 176.870 0.078 0.000 1.080 214 L CA 1.837 56.688 54.840 0.018 0.000 0.759 214 L CB -1.009 40.995 42.059 -0.092 0.000 0.914 214 L HN -0.232 nan 8.230 nan 0.000 0.439 215 K N -0.243 120.184 120.400 0.046 0.000 2.063 215 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 215 K C 1.848 178.538 176.600 0.150 0.000 1.048 215 K CA 2.028 58.371 56.287 0.094 0.000 0.928 215 K CB -0.122 32.434 32.500 0.092 0.000 0.713 215 K HN 0.512 nan 8.250 nan 0.000 0.442 216 E N -0.571 119.699 120.200 0.116 0.000 2.072 216 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 216 E C 1.953 178.633 176.600 0.134 0.000 0.985 216 E CA 1.214 57.681 56.400 0.110 0.000 0.801 216 E CB -0.296 29.454 29.700 0.083 0.000 0.750 216 E HN 0.383 nan 8.360 nan 0.000 0.452 217 Y N 1.714 122.033 120.300 0.033 0.000 2.128 217 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 217 Y C 1.906 177.841 175.900 0.059 0.000 1.154 217 Y CA 1.423 59.545 58.100 0.036 0.000 1.149 217 Y CB -0.242 38.232 38.460 0.023 0.000 0.976 217 Y HN -0.059 nan 8.280 nan 0.000 0.505 218 L N -0.004 121.254 121.223 0.059 0.000 2.362 218 L HA -0.081 4.258 4.340 -0.001 0.000 0.219 218 L C 2.105 179.000 176.870 0.041 0.000 1.134 218 L CA 0.522 55.374 54.840 0.020 0.000 0.807 218 L CB -1.201 40.933 42.059 0.126 0.000 0.927 218 L HN 0.524 nan 8.230 nan 0.000 0.447 219 A N 0.610 123.451 122.820 0.034 0.000 5.318 219 A HA -0.341 3.978 4.320 -0.001 0.000 0.329 219 A C 1.193 178.742 177.584 -0.059 0.000 1.789 219 A CA 1.963 53.991 52.037 -0.015 0.000 0.711 219 A CB -1.018 17.942 19.000 -0.068 0.000 1.398 219 A HN 0.404 nan 8.150 nan 0.000 0.392 220 E N 1.304 121.447 120.200 -0.094 0.000 2.411 220 E HA 0.194 4.543 4.350 -0.001 0.000 0.204 220 E C 0.275 176.784 176.600 -0.151 0.000 1.059 220 E CA 0.355 56.660 56.400 -0.158 0.000 1.112 220 E CB -0.591 29.037 29.700 -0.121 0.000 1.168 220 E HN 0.625 nan 8.360 nan 0.000 0.445 221 N N 0.005 118.661 118.700 -0.073 0.000 2.230 221 N HA 0.050 4.789 4.740 -0.001 0.000 0.202 221 N C -0.367 175.174 175.510 0.052 0.000 1.119 221 N CA -0.133 52.922 53.050 0.008 0.000 0.851 221 N CB 0.385 38.949 38.487 0.128 0.000 0.990 221 N HN 0.183 nan 8.380 nan 0.000 0.497 222 Y N -0.168 120.036 120.300 -0.160 0.000 2.609 222 Y HA 0.539 5.088 4.550 -0.001 0.000 0.342 222 Y C -1.218 174.513 175.900 -0.282 0.000 1.058 222 Y CA -1.284 56.614 58.100 -0.337 0.000 1.055 222 Y CB 1.006 39.177 38.460 -0.482 0.000 1.292 222 Y HN -0.097 nan 8.280 nan 0.000 0.476 223 Q N 1.205 120.893 119.800 -0.186 0.000 2.534 223 Q HA 0.435 4.774 4.340 -0.001 0.000 0.290 223 Q C -1.727 174.305 176.000 0.053 0.000 0.991 223 Q CA -1.325 54.419 55.803 -0.099 0.000 0.783 223 Q CB 2.702 31.333 28.738 -0.178 0.000 1.470 223 Q HN 0.813 nan 8.270 nan 0.000 0.406 227 W N 1.817 123.155 121.300 0.063 0.000 2.825 227 W HA 0.013 4.672 4.660 -0.002 0.000 0.243 227 W C 2.198 178.728 176.519 0.018 0.000 1.293 227 W CA 0.959 58.325 57.345 0.035 0.000 1.403 227 W CB 0.438 29.924 29.460 0.045 0.000 1.134 227 W HN 0.490 nan 8.180 nan 0.000 0.666 228 T N -3.614 111.051 114.554 0.186 0.000 3.107 228 T HA 0.324 4.673 4.350 -0.001 0.000 0.249 228 T C 1.754 176.495 174.700 0.068 0.000 1.096 228 T CA 0.487 62.662 62.100 0.125 0.000 1.012 228 T CB 0.023 68.947 68.868 0.092 0.000 0.977 228 T HN 0.022 nan 8.240 nan 0.000 0.527 229 A N 0.954 123.792 122.820 0.031 0.000 1.940 229 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 229 A C 1.966 179.521 177.584 -0.048 0.000 1.176 229 A CA 1.473 53.489 52.037 -0.034 0.000 0.631 229 A CB -1.216 17.731 19.000 -0.089 0.000 0.814 229 A HN 0.658 nan 8.150 nan 0.000 0.446 230 Y N 0.650 120.855 120.300 -0.158 0.000 2.224 230 Y HA -0.239 4.310 4.550 -0.001 0.000 0.289 230 Y C 2.378 178.213 175.900 -0.108 0.000 1.146 230 Y CA 2.167 60.150 58.100 -0.194 0.000 1.182 230 Y CB -0.070 38.275 38.460 -0.191 0.000 0.983 230 Y HN 0.344 nan 8.280 nan 0.000 0.524 231 Q N 0.220 120.030 119.800 0.017 0.000 2.291 231 Q HA -0.175 4.164 4.340 -0.001 0.000 0.205 231 Q C 1.762 177.701 176.000 -0.101 0.000 0.970 231 Q CA 1.557 57.336 55.803 -0.040 0.000 0.876 231 Q CB -0.378 28.381 28.738 0.036 0.000 0.935 231 Q HN 0.704 nan 8.270 nan 0.000 0.455 232 Q N -0.162 119.578 119.800 -0.100 0.000 2.424 232 Q HA 0.167 4.506 4.340 -0.001 0.000 0.204 232 Q C 0.339 176.257 176.000 -0.136 0.000 0.933 232 Q CA -0.118 55.627 55.803 -0.096 0.000 0.929 232 Q CB 0.357 29.055 28.738 -0.067 0.000 1.037 232 Q HN 0.282 nan 8.270 nan 0.000 0.511 233 L N 1.778 122.878 121.223 -0.206 0.000 2.464 233 L HA 0.104 4.443 4.340 -0.001 0.000 0.264 233 L C 0.909 177.658 176.870 -0.202 0.000 1.199 233 L CA -0.434 54.273 54.840 -0.221 0.000 0.818 233 L CB 0.335 42.211 42.059 -0.305 0.000 1.102 233 L HN 0.133 nan 8.230 nan 0.000 0.473 234 T N -1.457 113.003 114.554 -0.157 0.000 2.860 234 T HA 0.142 4.491 4.350 -0.001 0.000 0.299 234 T C -1.879 172.742 174.700 -0.133 0.000 1.045 234 T CA -1.491 60.534 62.100 -0.124 0.000 1.071 234 T CB 0.945 69.754 68.868 -0.097 0.000 0.985 234 T HN 0.368 nan 8.240 nan 0.000 0.537 235 P HA -0.114 nan 4.420 nan 0.000 0.216 235 P C 1.456 178.734 177.300 -0.036 0.000 1.150 235 P CA 1.138 64.195 63.100 -0.071 0.000 0.843 235 P CB 0.079 31.757 31.700 -0.037 0.000 0.787 236 E N -0.269 119.913 120.200 -0.030 0.000 2.072 236 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 236 E C 2.002 178.617 176.600 0.025 0.000 0.985 236 E CA 1.024 57.426 56.400 0.004 0.000 0.801 236 E CB -0.237 29.454 29.700 -0.015 0.000 0.750 236 E HN 0.279 nan 8.360 nan 0.000 0.452 237 Q N -0.083 119.691 119.800 -0.043 0.000 2.167 237 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 237 Q C 2.265 178.302 176.000 0.062 0.000 0.970 237 Q CA 1.269 57.048 55.803 -0.040 0.000 0.855 237 Q CB 0.030 28.682 28.738 -0.143 0.000 0.911 237 Q HN 0.396 nan 8.270 nan 0.000 0.438 238 Q N 0.050 119.813 119.800 -0.062 0.000 2.084 238 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 238 Q C 2.124 178.264 176.000 0.233 0.000 0.978 238 Q CA 1.371 57.116 55.803 -0.096 0.000 0.844 238 Q CB -0.194 28.313 28.738 -0.386 0.000 0.898 238 Q HN 0.370 nan 8.270 nan 0.000 0.426 239 A N 0.425 123.351 122.820 0.177 0.000 1.930 239 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 239 A C 1.851 179.570 177.584 0.226 0.000 1.175 239 A CA 1.005 53.161 52.037 0.199 0.000 0.627 239 A CB -0.753 18.330 19.000 0.138 0.000 0.815 239 A HN 0.443 nan 8.150 nan 0.000 0.443 240 F N -0.997 119.002 119.950 0.082 0.000 2.069 240 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 240 F C 2.162 178.016 175.800 0.091 0.000 1.113 240 F CA 2.178 60.215 58.000 0.060 0.000 1.214 240 F CB -0.485 38.523 39.000 0.013 0.000 0.978 240 F HN 0.359 nan 8.300 nan 0.000 0.474 241 Y N 0.864 121.330 120.300 0.276 0.000 2.128 241 Y HA -0.246 4.303 4.550 -0.002 0.000 0.284 241 Y C 2.106 178.071 175.900 0.108 0.000 1.154 241 Y CA 2.004 60.216 58.100 0.186 0.000 1.149 241 Y CB -0.618 37.993 38.460 0.253 0.000 0.976 241 Y HN 0.088 nan 8.280 nan 0.000 0.505 242 L N -0.468 120.903 121.223 0.246 0.000 2.127 242 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 242 L C 2.561 179.447 176.870 0.026 0.000 1.089 242 L CA 1.943 56.873 54.840 0.151 0.000 0.757 242 L CB -1.192 41.033 42.059 0.276 0.000 0.899 242 L HN 0.406 nan 8.230 nan 0.000 0.434 243 T N -2.316 112.216 114.554 -0.038 0.000 2.904 243 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 243 T C 1.831 176.429 174.700 -0.171 0.000 1.059 243 T CA 0.714 62.752 62.100 -0.102 0.000 1.137 243 T CB -0.417 68.366 68.868 -0.142 0.000 0.879 243 T HN 0.243 nan 8.240 nan 0.000 0.467 244 L N 1.590 122.649 121.223 -0.273 0.000 2.141 244 L HA 0.039 4.378 4.340 -0.001 0.000 0.209 244 L C 2.754 179.537 176.870 -0.145 0.000 1.094 244 L CA 1.108 55.786 54.840 -0.269 0.000 0.763 244 L CB -0.555 41.287 42.059 -0.361 0.000 0.908 244 L HN 0.369 nan 8.230 nan 0.000 0.437 245 V N -3.757 116.045 119.914 -0.187 0.000 3.647 245 V HA 0.455 4.574 4.120 -0.001 0.000 0.279 245 V C 1.251 177.381 176.094 0.059 0.000 1.314 245 V CA 0.355 62.657 62.300 0.004 0.000 1.125 245 V CB -0.249 31.498 31.823 -0.127 0.000 0.907 245 V HN 0.483 nan 8.190 nan 0.000 0.434 246 G N 0.335 109.146 108.800 0.017 0.000 2.137 246 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.237 246 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.237 246 G C -0.249 174.689 174.900 0.064 0.000 1.002 246 G CA 0.276 45.383 45.100 0.012 0.000 0.702 246 G HN 0.706 nan 8.290 nan 0.000 0.515 247 F N 2.977 122.892 119.950 -0.058 0.000 2.451 247 F HA 0.473 4.999 4.527 -0.001 0.000 0.356 247 F C 0.783 176.564 175.800 -0.031 0.000 1.178 247 F CA -1.148 56.823 58.000 -0.048 0.000 1.210 247 F CB -0.242 38.729 39.000 -0.048 0.000 1.504 247 F HN 0.394 nan 8.300 nan 0.000 0.598 248 N N 1.533 120.079 118.700 -0.258 0.000 2.379 248 N HA 0.083 4.822 4.740 -0.001 0.000 0.260 248 N C 0.575 175.905 175.510 -0.299 0.000 1.254 248 N CA -0.405 52.526 53.050 -0.199 0.000 0.958 248 N CB 0.457 38.859 38.487 -0.141 0.000 1.208 248 N HN 0.291 nan 8.380 nan 0.000 0.532 249 D N -0.885 119.422 120.400 -0.155 0.000 2.219 249 D HA -0.157 4.482 4.640 -0.001 0.000 0.205 249 D C 1.195 177.410 176.300 -0.141 0.000 0.970 249 D CA 0.949 54.876 54.000 -0.122 0.000 0.851 249 D CB -0.072 40.699 40.800 -0.048 0.000 0.943 249 D HN 0.815 nan 8.370 nan 0.000 0.488 250 E N 0.634 120.750 120.200 -0.140 0.000 2.072 250 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 250 E C 2.061 178.573 176.600 -0.147 0.000 0.985 250 E CA 0.706 57.040 56.400 -0.110 0.000 0.801 250 E CB 0.229 29.877 29.700 -0.085 0.000 0.750 250 E HN -0.035 nan 8.360 nan 0.000 0.452 251 V N 1.489 121.244 119.914 -0.265 0.000 2.295 251 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 251 V C 2.517 178.408 176.094 -0.339 0.000 1.049 251 V CA 2.157 64.261 62.300 -0.326 0.000 1.024 251 V CB -0.610 30.898 31.823 -0.525 0.000 0.648 251 V HN 0.296 nan 8.190 nan 0.000 0.447 252 K N -0.068 120.040 120.400 -0.486 0.000 2.044 252 K HA -0.293 4.026 4.320 -0.001 0.000 0.210 252 K C 2.267 178.838 176.600 -0.049 0.000 1.049 252 K CA 2.125 58.295 56.287 -0.196 0.000 0.927 252 K CB -0.204 32.246 32.500 -0.083 0.000 0.713 252 K HN 0.529 nan 8.250 nan 0.000 0.443 253 Q N 0.141 119.908 119.800 -0.055 0.000 2.096 253 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 253 Q C 2.218 178.236 176.000 0.030 0.000 0.982 253 Q CA 2.126 57.925 55.803 -0.005 0.000 0.850 253 Q CB -0.165 28.564 28.738 -0.014 0.000 0.901 253 Q HN 0.511 nan 8.270 nan 0.000 0.422 254 S N 0.237 115.958 115.700 0.035 0.000 2.419 254 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 254 S C 1.674 176.411 174.600 0.229 0.000 1.016 254 S CA 0.924 59.203 58.200 0.132 0.000 0.974 254 S CB -0.181 63.111 63.200 0.153 0.000 0.786 254 S HN 0.324 nan 8.310 nan 0.000 0.492 255 L N 0.293 121.575 121.223 0.097 0.000 2.607 255 L HA 0.351 4.690 4.340 -0.001 0.000 0.228 255 L C 2.007 178.900 176.870 0.037 0.000 1.123 255 L CA 0.333 55.180 54.840 0.012 0.000 0.890 255 L CB -0.066 41.949 42.059 -0.075 0.000 1.103 255 L HN 0.275 nan 8.230 nan 0.000 0.468 256 E N 0.053 120.290 120.200 0.061 0.000 2.474 256 E HA 0.025 4.374 4.350 -0.001 0.000 0.195 256 E C 0.497 177.134 176.600 0.061 0.000 1.039 256 E CA -0.209 56.222 56.400 0.052 0.000 0.881 256 E CB 0.577 30.302 29.700 0.043 0.000 0.970 256 E HN 0.283 nan 8.360 nan 0.000 0.486 257 V N 0.454 120.423 119.914 0.090 0.000 3.032 257 V HA -0.136 3.983 4.120 -0.001 0.000 0.307 257 V C 1.257 177.397 176.094 0.077 0.000 1.097 257 V CA 0.043 62.396 62.300 0.089 0.000 1.191 257 V CB 1.037 32.934 31.823 0.124 0.000 0.964 257 V HN 0.250 nan 8.190 nan 0.000 0.494 258 Q N 1.267 121.102 119.800 0.057 0.000 2.297 258 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 258 Q C 1.182 177.211 176.000 0.048 0.000 0.962 258 Q CA 0.736 56.565 55.803 0.044 0.000 0.879 258 Q CB 0.049 28.803 28.738 0.026 0.000 0.947 258 Q HN 0.912 nan 8.270 nan 0.000 0.462 259 Q N 0.897 120.737 119.800 0.067 0.000 2.394 259 Q HA 0.358 4.697 4.340 -0.001 0.000 0.248 259 Q C -0.709 175.351 176.000 0.100 0.000 0.992 259 Q CA -0.046 55.799 55.803 0.069 0.000 0.888 259 Q CB 0.827 29.618 28.738 0.089 0.000 1.257 259 Q HN 0.392 nan 8.270 nan 0.000 0.462 260 A N 3.491 126.349 122.820 0.063 0.000 2.483 260 A HA 0.168 4.487 4.320 -0.001 0.000 0.238 260 A C -0.686 177.073 177.584 0.291 0.000 1.070 260 A CA 0.304 52.402 52.037 0.102 0.000 0.770 260 A CB 0.268 19.203 19.000 -0.109 0.000 1.008 260 A HN 0.712 nan 8.150 nan 0.000 0.497 261 K N 0.382 121.015 120.400 0.389 0.000 2.371 261 K HA 0.573 4.892 4.320 -0.001 0.000 0.251 261 K C -1.520 175.370 176.600 0.483 0.000 0.934 261 K CA -0.278 56.286 56.287 0.461 0.000 0.798 261 K CB 2.339 34.989 32.500 0.249 0.000 1.204 261 K HN 0.573 nan 8.250 nan 0.000 0.427 262 F N 3.536 123.667 119.950 0.302 0.000 2.518 262 F HA 0.508 5.034 4.527 -0.001 0.000 0.323 262 F C -1.183 174.733 175.800 0.194 0.000 1.129 262 F CA -0.867 57.183 58.000 0.083 0.000 0.920 262 F CB 0.859 39.773 39.000 -0.143 0.000 1.160 262 F HN 0.369 nan 8.300 nan 0.000 0.440 263 I N 7.207 127.438 120.570 -0.566 0.000 2.339 263 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 263 I C -1.010 174.652 176.117 -0.758 0.000 0.994 263 I CA -0.823 60.255 61.300 -0.369 0.000 1.191 263 I CB 1.239 39.158 38.000 -0.135 0.000 1.343 263 I HN 0.518 nan 8.210 nan 0.000 0.458 264 F N 6.843 126.527 119.950 -0.442 0.000 2.420 264 F HA 0.354 4.881 4.527 -0.001 0.000 0.352 264 F C 0.580 176.392 175.800 0.020 0.000 1.108 264 F CA -0.505 57.363 58.000 -0.221 0.000 1.162 264 F CB 0.941 40.066 39.000 0.208 0.000 1.118 264 F HN 0.453 nan 8.300 nan 0.000 0.510 265 T N 3.112 117.268 114.554 -0.662 0.000 2.795 265 T HA 0.744 5.093 4.350 -0.001 0.000 0.282 265 T C 0.237 174.631 174.700 -0.509 0.000 0.980 265 T CA -0.528 61.286 62.100 -0.476 0.000 1.012 265 T CB 1.237 69.852 68.868 -0.421 0.000 0.936 265 T HN 0.842 nan 8.240 nan 0.000 0.457 266 G N 0.800 109.482 108.800 -0.196 0.000 2.502 266 G HA2 0.586 4.545 3.960 -0.001 0.000 0.305 266 G HA3 0.586 4.545 3.960 -0.001 0.000 0.305 266 G C -0.449 174.507 174.900 0.093 0.000 1.190 266 G CA -0.567 44.588 45.100 0.093 0.000 0.933 266 G HN 0.930 nan 8.290 nan 0.000 0.503 267 T N -2.186 112.468 114.554 0.167 0.000 2.724 267 T HA 0.761 5.110 4.350 -0.001 0.000 0.274 267 T C -0.376 174.316 174.700 -0.015 0.000 0.984 267 T CA -0.167 61.984 62.100 0.086 0.000 1.024 267 T CB 1.829 70.730 68.868 0.055 0.000 1.320 267 T HN 0.794 nan 8.240 nan 0.000 0.555 268 T N -0.469 113.911 114.554 -0.289 0.000 2.731 268 T HA 0.623 4.972 4.350 -0.001 0.000 0.300 268 T C -1.594 172.728 174.700 -0.630 0.000 1.283 268 T CA -0.344 61.480 62.100 -0.460 0.000 1.005 268 T CB 1.551 69.925 68.868 -0.823 0.000 1.420 268 T HN 0.770 nan 8.240 nan 0.000 0.503 269 T N -0.031 114.047 114.554 -0.793 0.000 2.900 269 T HA 0.516 4.865 4.350 -0.001 0.000 0.295 269 T C -0.425 173.864 174.700 -0.686 0.000 1.044 269 T CA -0.544 61.043 62.100 -0.855 0.000 0.995 269 T CB 1.023 69.246 68.868 -1.074 0.000 1.072 269 T HN 0.696 nan 8.240 nan 0.000 0.473 270 W N 1.442 122.662 121.300 -0.133 0.000 3.003 270 W HA 0.276 4.936 4.660 -0.001 0.000 0.257 270 W C 1.115 177.602 176.519 -0.054 0.000 1.308 270 W CA -0.692 56.615 57.345 -0.064 0.000 1.529 270 W CB 0.263 29.712 29.460 -0.019 0.000 1.115 270 W HN 0.488 nan 8.180 nan 0.000 0.659 271 E N 0.441 120.674 120.200 0.055 0.000 2.414 271 E HA 0.019 4.368 4.350 -0.001 0.000 0.263 271 E C 1.259 177.874 176.600 0.026 0.000 1.000 271 E CA 0.385 56.807 56.400 0.038 0.000 0.914 271 E CB 1.248 30.944 29.700 -0.007 0.000 0.948 271 E HN 0.223 nan 8.360 nan 0.000 0.444 272 G N 3.352 112.180 108.800 0.048 0.000 2.603 272 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.214 272 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.214 272 G C 0.815 175.733 174.900 0.030 0.000 1.140 272 G CA -0.263 44.862 45.100 0.042 0.000 0.800 272 G HN 0.462 nan 8.290 nan 0.000 0.533 273 N N 1.308 120.026 118.700 0.029 0.000 2.301 273 N HA -0.046 4.693 4.740 -0.001 0.000 0.267 273 N C 1.352 176.879 175.510 0.028 0.000 1.304 273 N CA 0.470 53.537 53.050 0.029 0.000 0.851 273 N CB 0.770 39.277 38.487 0.034 0.000 1.070 273 N HN -0.027 nan 8.380 nan 0.000 0.483 274 T N 3.510 118.080 114.554 0.028 0.000 2.708 274 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 274 T C 1.295 176.016 174.700 0.035 0.000 1.037 274 T CA 1.059 63.175 62.100 0.027 0.000 1.146 274 T CB 0.043 68.925 68.868 0.024 0.000 0.865 274 T HN 0.543 nan 8.240 nan 0.000 0.435 275 E N 0.855 121.078 120.200 0.038 0.000 2.058 275 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 275 E C 2.469 179.129 176.600 0.099 0.000 0.997 275 E CA 0.797 57.227 56.400 0.050 0.000 0.801 275 E CB -0.837 28.881 29.700 0.029 0.000 0.746 275 E HN 0.348 nan 8.360 nan 0.000 0.450 276 V N 1.523 121.498 119.914 0.103 0.000 2.358 276 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 276 V C 2.436 178.666 176.094 0.228 0.000 1.047 276 V CA 1.735 64.149 62.300 0.190 0.000 1.035 276 V CB -0.465 31.429 31.823 0.119 0.000 0.658 276 V HN 0.188 nan 8.190 nan 0.000 0.452 277 R N -0.001 120.549 120.500 0.084 0.000 2.081 277 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 277 R C 2.282 178.615 176.300 0.055 0.000 1.131 277 R CA 1.630 57.753 56.100 0.037 0.000 0.960 277 R CB -0.298 29.998 30.300 -0.006 0.000 0.856 277 R HN 0.635 nan 8.270 nan 0.000 0.436 278 E N -0.240 119.978 120.200 0.030 0.000 2.106 278 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 278 E C 1.704 178.264 176.600 -0.066 0.000 0.984 278 E CA 0.962 57.321 56.400 -0.069 0.000 0.806 278 E CB -0.174 29.499 29.700 -0.046 0.000 0.750 278 E HN 0.322 nan 8.360 nan 0.000 0.458 279 Y N 0.583 120.858 120.300 -0.042 0.000 2.145 279 Y HA -0.307 4.242 4.550 -0.001 0.000 0.286 279 Y C 1.862 177.681 175.900 -0.136 0.000 1.145 279 Y CA 1.614 59.669 58.100 -0.075 0.000 1.148 279 Y CB -0.524 37.941 38.460 0.008 0.000 0.981 279 Y HN 0.029 nan 8.280 nan 0.000 0.507 280 Y N -0.417 119.809 120.300 -0.124 0.000 2.114 280 Y HA -0.324 4.225 4.550 -0.001 0.000 0.282 280 Y C 2.706 178.446 175.900 -0.267 0.000 1.165 280 Y CA 1.616 59.646 58.100 -0.117 0.000 1.148 280 Y CB -0.737 37.822 38.460 0.166 0.000 0.972 280 Y HN 0.257 nan 8.280 nan 0.000 0.504 281 A N -0.126 122.632 122.820 -0.102 0.000 1.902 281 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 281 A C 2.034 179.376 177.584 -0.403 0.000 1.181 281 A CA 1.996 53.878 52.037 -0.258 0.000 0.623 281 A CB -0.725 17.955 19.000 -0.534 0.000 0.818 281 A HN 0.568 nan 8.150 nan 0.000 0.443 282 Q N -1.038 118.442 119.800 -0.534 0.000 2.046 282 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 282 Q C 2.321 178.082 176.000 -0.398 0.000 0.975 282 Q CA 1.378 56.965 55.803 -0.359 0.000 0.836 282 Q CB -0.191 28.355 28.738 -0.320 0.000 0.896 282 Q HN 0.569 nan 8.270 nan 0.000 0.428 283 Q N 0.578 119.895 119.800 -0.805 0.000 2.119 283 Q HA -0.196 4.143 4.340 -0.001 0.000 0.201 283 Q C 1.904 177.529 176.000 -0.624 0.000 0.972 283 Q CA 1.377 56.531 55.803 -1.082 0.000 0.847 283 Q CB -0.179 27.116 28.738 -2.405 0.000 0.903 283 Q HN 0.471 nan 8.270 nan 0.000 0.433 284 Q N 0.044 119.616 119.800 -0.381 0.000 2.079 284 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 284 Q C 2.047 178.170 176.000 0.206 0.000 0.974 284 Q CA 0.837 56.777 55.803 0.228 0.000 0.840 284 Q CB -0.033 28.956 28.738 0.418 0.000 0.898 284 Q HN 0.261 nan 8.270 nan 0.000 0.430 285 L N 1.172 122.446 121.223 0.086 0.000 2.046 285 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 285 L C 1.925 178.777 176.870 -0.030 0.000 1.077 285 L CA 2.194 57.050 54.840 0.027 0.000 0.747 285 L CB -0.768 41.364 42.059 0.121 0.000 0.896 285 L HN 0.274 nan 8.230 nan 0.000 0.432 286 N N -0.702 117.983 118.700 -0.024 0.000 2.120 286 N HA -0.235 4.505 4.740 -0.001 0.000 0.188 286 N C 1.814 177.388 175.510 0.106 0.000 1.024 286 N CA 1.686 54.736 53.050 0.001 0.000 0.852 286 N CB -0.384 38.084 38.487 -0.032 0.000 1.003 286 N HN 0.376 nan 8.380 nan 0.000 0.424 287 L N 0.163 121.473 121.223 0.146 0.000 2.042 287 L HA -0.032 4.307 4.340 -0.001 0.000 0.210 287 L C 2.051 179.065 176.870 0.239 0.000 1.076 287 L CA 1.389 56.393 54.840 0.273 0.000 0.749 287 L CB -1.088 41.277 42.059 0.510 0.000 0.893 287 L HN 0.355 nan 8.230 nan 0.000 0.432 288 L N 0.110 121.271 121.223 -0.103 0.000 2.042 288 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 288 L C 2.220 179.031 176.870 -0.098 0.000 1.076 288 L CA 1.853 56.403 54.840 -0.483 0.000 0.749 288 L CB -1.114 40.428 42.059 -0.862 0.000 0.893 288 L HN 0.385 nan 8.230 nan 0.000 0.432 289 N N -0.967 117.678 118.700 -0.092 0.000 2.166 289 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 289 N C 1.857 177.295 175.510 -0.119 0.000 1.019 289 N CA 1.355 54.339 53.050 -0.111 0.000 0.856 289 N CB -0.516 37.874 38.487 -0.161 0.000 0.993 289 N HN 0.563 nan 8.380 nan 0.000 0.426 290 H N -0.871 118.156 119.070 -0.072 0.000 2.456 290 H HA -0.043 4.512 4.556 -0.001 0.000 0.296 290 H C 1.427 176.673 175.328 -0.136 0.000 1.079 290 H CA 0.879 56.846 56.048 -0.134 0.000 1.322 290 H CB -0.028 29.607 29.762 -0.212 0.000 1.388 290 H HN 0.219 nan 8.280 nan 0.000 0.538 291 F N 0.210 120.204 119.950 0.073 0.000 2.219 291 F HA -0.102 4.425 4.527 -0.002 0.000 0.294 291 F C 2.765 178.544 175.800 -0.035 0.000 1.086 291 F CA 1.562 59.546 58.000 -0.027 0.000 1.330 291 F CB -0.234 38.720 39.000 -0.076 0.000 1.047 291 F HN 0.133 nan 8.300 nan 0.000 0.495 292 T N -3.383 111.273 114.554 0.169 0.000 3.037 292 T HA 0.104 4.454 4.350 -0.001 0.000 0.251 292 T C 0.737 175.546 174.700 0.182 0.000 1.079 292 T CA -0.027 62.163 62.100 0.150 0.000 1.067 292 T CB -0.012 68.889 68.868 0.055 0.000 0.948 292 T HN -0.140 nan 8.240 nan 0.000 0.496 293 Q N 0.668 120.474 119.800 0.009 0.000 2.243 293 Q HA 0.674 5.014 4.340 -0.001 0.000 0.252 293 Q C 1.222 176.831 176.000 -0.651 0.000 0.909 293 Q CA 0.015 55.679 55.803 -0.232 0.000 0.922 293 Q CB 1.544 30.142 28.738 -0.234 0.000 1.215 293 Q HN 0.313 nan 8.270 nan 0.000 0.427 294 A N 3.027 125.260 122.820 -0.978 0.000 1.978 294 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 294 A C 1.225 178.332 177.584 -0.795 0.000 1.170 294 A CA 1.800 52.920 52.037 -1.528 0.000 0.636 294 A CB -0.101 18.393 19.000 -0.843 0.000 0.810 294 A HN 0.716 nan 8.150 nan 0.000 0.448 295 E N 0.321 120.245 120.200 -0.460 0.000 2.502 295 E HA 0.279 4.628 4.350 -0.001 0.000 0.194 295 E C 1.052 177.526 176.600 -0.211 0.000 1.062 295 E CA 0.292 56.531 56.400 -0.268 0.000 0.867 295 E CB -0.555 29.018 29.700 -0.211 0.000 0.888 295 E HN 0.452 nan 8.360 nan 0.000 0.510 296 G N 0.847 109.504 108.800 -0.238 0.000 2.544 296 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.242 296 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.242 296 G C -0.008 174.944 174.900 0.086 0.000 1.247 296 G CA -0.484 44.535 45.100 -0.136 0.000 0.840 296 G HN -0.097 nan 8.290 nan 0.000 0.578 297 D N 0.316 120.905 120.400 0.315 0.000 2.310 297 D HA -0.055 4.584 4.640 -0.001 0.000 0.212 297 D C 1.882 178.155 176.300 -0.044 0.000 0.965 297 D CA 0.866 54.915 54.000 0.082 0.000 0.879 297 D CB 0.196 40.964 40.800 -0.055 0.000 0.921 297 D HN 0.285 nan 8.370 nan 0.000 0.510 298 L N -0.369 120.805 121.223 -0.083 0.000 3.122 298 L HA 0.223 4.562 4.340 -0.001 0.000 0.274 298 L C 0.137 177.002 176.870 -0.008 0.000 1.222 298 L CA -0.710 54.006 54.840 -0.207 0.000 1.028 298 L CB 0.174 41.784 42.059 -0.749 0.000 1.386 298 L HN -0.168 nan 8.230 nan 0.000 0.578 299 F N 2.955 122.857 119.950 -0.080 0.000 2.604 299 F HA -0.111 4.415 4.527 -0.002 0.000 0.393 299 F C 1.425 177.216 175.800 -0.016 0.000 1.043 299 F CA -0.059 57.913 58.000 -0.048 0.000 1.227 299 F CB 0.538 39.511 39.000 -0.045 0.000 1.016 299 F HN 0.137 nan 8.300 nan 0.000 0.556 300 I N 3.118 123.359 120.570 -0.547 0.000 3.419 300 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 300 I C 0.965 176.741 176.117 -0.568 0.000 1.268 300 I CA 0.510 61.505 61.300 -0.508 0.000 1.414 300 I CB -0.825 36.767 38.000 -0.681 0.000 1.074 300 I HN 0.809 nan 8.210 nan 0.000 0.457 301 G N 1.417 109.326 108.800 -1.485 0.000 2.541 301 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 301 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 301 G C -1.256 173.355 174.900 -0.482 0.000 1.286 301 G CA -0.490 44.034 45.100 -0.960 0.000 0.894 301 G HN 0.261 nan 8.290 nan 0.000 0.575 302 D N 0.085 120.336 120.400 -0.249 0.000 2.411 302 D HA 0.526 5.165 4.640 -0.001 0.000 0.251 302 D C 1.069 177.161 176.300 -0.347 0.000 1.201 302 D CA 0.648 54.468 54.000 -0.301 0.000 0.996 302 D CB 0.275 40.688 40.800 -0.645 0.000 1.101 302 D HN 0.726 nan 8.370 nan 0.000 0.504 303 H N -2.001 117.080 119.070 0.018 0.000 3.428 303 H HA -0.200 4.355 4.556 -0.001 0.000 0.204 303 H C -0.716 174.553 175.328 -0.099 0.000 1.078 303 H CA 0.462 56.476 56.048 -0.057 0.000 1.183 303 H CB -2.276 27.415 29.762 -0.119 0.000 1.132 303 H HN 0.397 nan 8.280 nan 0.000 0.323 304 Y N 1.589 121.953 120.300 0.107 0.000 2.313 304 Y HA 0.297 4.846 4.550 -0.001 0.000 0.332 304 Y C 1.194 177.184 175.900 0.151 0.000 1.071 304 Y CA -0.283 57.898 58.100 0.135 0.000 1.169 304 Y CB 0.961 39.490 38.460 0.115 0.000 1.192 304 Y HN -0.004 nan 8.280 nan 0.000 0.487 305 K N 4.501 125.103 120.400 0.338 0.000 2.339 305 K HA 0.238 4.557 4.320 -0.001 0.000 0.286 305 K C -0.918 175.866 176.600 0.307 0.000 1.050 305 K CA -0.371 56.056 56.287 0.233 0.000 0.956 305 K CB 0.266 32.883 32.500 0.195 0.000 0.990 305 K HN 0.528 nan 8.250 nan 0.000 0.475 306 I N 5.690 126.358 120.570 0.163 0.000 2.365 306 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 306 I C -0.302 175.868 176.117 0.089 0.000 1.004 306 I CA -0.391 61.071 61.300 0.270 0.000 1.311 306 I CB 0.315 38.454 38.000 0.233 0.000 1.401 306 I HN 0.589 nan 8.210 nan 0.000 0.491 307 Y N 5.204 125.642 120.300 0.230 0.000 2.562 307 Y HA 0.495 5.044 4.550 -0.001 0.000 0.343 307 Y C -0.445 175.632 175.900 0.294 0.000 1.025 307 Y CA -0.938 57.282 58.100 0.199 0.000 1.082 307 Y CB 2.460 40.989 38.460 0.114 0.000 1.264 307 Y HN 0.404 nan 8.280 nan 0.000 0.478 308 F N 2.713 122.829 119.950 0.276 0.000 2.467 308 F HA 0.564 5.090 4.527 -0.002 0.000 0.336 308 F C -0.878 175.030 175.800 0.179 0.000 1.123 308 F CA -1.624 56.524 58.000 0.246 0.000 0.964 308 F CB 1.365 40.504 39.000 0.232 0.000 1.136 308 F HN 0.306 nan 8.300 nan 0.000 0.447 309 K N 4.918 125.086 120.400 -0.386 0.000 2.478 309 K HA 0.549 4.868 4.320 -0.001 0.000 0.236 309 K C -0.051 176.023 176.600 -0.877 0.000 1.021 309 K CA -0.328 55.679 56.287 -0.467 0.000 1.010 309 K CB 0.650 33.072 32.500 -0.131 0.000 1.331 309 K HN 0.779 nan 8.250 nan 0.000 0.470 310 G N 1.946 110.024 108.800 -1.204 0.000 2.636 310 G HA2 0.042 4.001 3.960 -0.001 0.000 0.246 310 G HA3 0.042 4.001 3.960 -0.001 0.000 0.246 310 G C -0.783 173.968 174.900 -0.248 0.000 1.216 310 G CA -0.357 44.266 45.100 -0.796 0.000 0.854 310 G HN 0.804 nan 8.290 nan 0.000 0.572 311 H N 1.344 120.342 119.070 -0.119 0.000 2.732 311 H HA 0.224 4.779 4.556 -0.001 0.000 0.351 311 H C -1.275 174.033 175.328 -0.034 0.000 1.090 311 H CA -1.033 54.980 56.048 -0.059 0.000 1.431 311 H CB 1.504 31.247 29.762 -0.033 0.000 1.447 311 H HN 0.121 nan 8.280 nan 0.000 0.582 312 P HA -0.170 nan 4.420 nan 0.000 0.218 312 P C 0.446 177.798 177.300 0.086 0.000 1.146 312 P CA 1.341 64.360 63.100 -0.134 0.000 0.813 312 P CB 0.355 31.928 31.700 -0.212 0.000 0.778 313 R N -1.530 119.203 120.500 0.388 0.000 2.652 313 R HA 0.299 4.638 4.340 -0.001 0.000 0.372 313 R C 1.698 178.111 176.300 0.188 0.000 1.104 313 R CA 0.154 56.453 56.100 0.332 0.000 1.072 313 R CB -0.460 30.130 30.300 0.483 0.000 1.367 313 R HN 0.150 nan 8.270 nan 0.000 0.577 314 G N 0.399 109.314 108.800 0.193 0.000 2.448 314 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.218 314 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.218 314 G C 1.018 175.975 174.900 0.096 0.000 1.135 314 G CA 0.693 45.855 45.100 0.103 0.000 0.784 314 G HN 0.495 nan 8.290 nan 0.000 0.543 315 G N 1.041 109.907 108.800 0.110 0.000 2.622 315 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.307 315 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.307 315 G C 1.018 175.987 174.900 0.114 0.000 1.226 315 G CA 1.102 46.260 45.100 0.097 0.000 0.997 315 G HN 0.592 nan 8.290 nan 0.000 0.551 316 E N 0.809 121.067 120.200 0.097 0.000 2.333 316 E HA 0.104 4.454 4.350 -0.001 0.000 0.198 316 E C 2.405 179.093 176.600 0.148 0.000 1.007 316 E CA 1.356 57.824 56.400 0.114 0.000 0.845 316 E CB -0.238 29.515 29.700 0.089 0.000 0.766 316 E HN 0.658 nan 8.360 nan 0.000 0.507 317 I N 1.022 121.673 120.570 0.135 0.000 2.226 317 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 317 I C 1.636 177.917 176.117 0.274 0.000 1.100 317 I CA 1.020 62.423 61.300 0.173 0.000 1.374 317 I CB -0.373 37.719 38.000 0.154 0.000 1.057 317 I HN 0.103 nan 8.210 nan 0.000 0.413 318 N N 1.115 119.998 118.700 0.305 0.000 2.058 318 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 318 N C 1.425 177.124 175.510 0.316 0.000 1.037 318 N CA 1.540 54.860 53.050 0.450 0.000 0.848 318 N CB -0.599 38.118 38.487 0.384 0.000 1.021 318 N HN 0.320 nan 8.380 nan 0.000 0.422 319 D N -0.152 120.383 120.400 0.225 0.000 2.182 319 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 319 D C 1.784 178.160 176.300 0.127 0.000 0.986 319 D CA 0.706 54.800 54.000 0.157 0.000 0.847 319 D CB -0.470 40.407 40.800 0.129 0.000 0.942 319 D HN 0.346 nan 8.370 nan 0.000 0.467 320 Y N 1.188 121.507 120.300 0.032 0.000 2.224 320 Y HA -0.183 4.367 4.550 -0.001 0.000 0.289 320 Y C 2.148 178.008 175.900 -0.067 0.000 1.146 320 Y CA 0.981 59.076 58.100 -0.008 0.000 1.182 320 Y CB -0.039 38.424 38.460 0.005 0.000 0.983 320 Y HN -0.114 nan 8.280 nan 0.000 0.524 321 I N -0.204 120.345 120.570 -0.035 0.000 2.163 321 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 321 I C 2.343 178.304 176.117 -0.260 0.000 1.081 321 I CA 1.425 62.558 61.300 -0.277 0.000 1.353 321 I CB -1.368 36.175 38.000 -0.761 0.000 1.054 321 I HN 0.294 nan 8.210 nan 0.000 0.407 322 L N 0.520 121.650 121.223 -0.155 0.000 2.131 322 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 322 L C 2.066 178.884 176.870 -0.086 0.000 1.092 322 L CA 1.107 55.906 54.840 -0.069 0.000 0.759 322 L CB -0.704 41.380 42.059 0.041 0.000 0.903 322 L HN 0.305 nan 8.230 nan 0.000 0.435 323 N N 0.349 118.984 118.700 -0.110 0.000 2.409 323 N HA -0.103 4.636 4.740 -0.001 0.000 0.179 323 N C 1.010 176.402 175.510 -0.197 0.000 1.032 323 N CA 0.963 53.936 53.050 -0.129 0.000 0.898 323 N CB -0.129 38.289 38.487 -0.115 0.000 0.971 323 N HN 0.445 nan 8.380 nan 0.000 0.441 324 N N -0.875 117.658 118.700 -0.278 0.000 2.171 324 N HA 0.257 4.996 4.740 -0.001 0.000 0.212 324 N C -0.201 175.177 175.510 -0.219 0.000 1.184 324 N CA -0.175 52.694 53.050 -0.302 0.000 0.888 324 N CB 1.100 39.271 38.487 -0.527 0.000 1.038 324 N HN 0.048 nan 8.380 nan 0.000 0.517 325 A N 1.054 123.762 122.820 -0.186 0.000 2.263 325 A HA 0.739 5.058 4.320 -0.001 0.000 0.318 325 A C -0.373 177.149 177.584 -0.103 0.000 1.111 325 A CA -0.410 51.539 52.037 -0.147 0.000 0.901 325 A CB 0.785 19.689 19.000 -0.160 0.000 1.280 325 A HN 0.204 nan 8.150 nan 0.000 0.503 326 K N -0.949 119.404 120.400 -0.078 0.000 2.477 326 K HA 0.591 4.910 4.320 -0.001 0.000 0.255 326 K C -0.673 175.905 176.600 -0.037 0.000 0.952 326 K CA -0.628 55.626 56.287 -0.055 0.000 0.826 326 K CB 1.080 33.548 32.500 -0.052 0.000 1.331 326 K HN 0.686 nan 8.250 nan 0.000 0.437 327 N N 0.123 118.805 118.700 -0.031 0.000 2.725 327 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 327 N C -1.318 174.175 175.510 -0.027 0.000 1.031 327 N CA 0.638 53.673 53.050 -0.025 0.000 0.720 327 N CB -1.069 37.411 38.487 -0.011 0.000 0.930 327 N HN 0.604 nan 8.380 nan 0.000 0.543 328 I N 0.055 120.607 120.570 -0.029 0.000 2.498 328 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 328 I C -0.450 175.648 176.117 -0.031 0.000 1.032 328 I CA -0.391 60.901 61.300 -0.014 0.000 1.073 328 I CB 1.625 39.646 38.000 0.035 0.000 1.251 328 I HN -0.104 nan 8.210 nan 0.000 0.426 329 T N 5.703 120.188 114.554 -0.116 0.000 2.744 329 T HA 0.241 4.590 4.350 -0.001 0.000 0.291 329 T C -0.185 174.579 174.700 0.108 0.000 0.957 329 T CA -0.269 61.771 62.100 -0.099 0.000 1.002 329 T CB 0.431 69.073 68.868 -0.378 0.000 0.919 329 T HN 0.528 nan 8.240 nan 0.000 0.468 330 N N 2.914 121.700 118.700 0.143 0.000 2.520 330 N HA 0.223 4.962 4.740 -0.001 0.000 0.273 330 N C -0.751 174.856 175.510 0.161 0.000 1.155 330 N CA -0.171 53.002 53.050 0.206 0.000 0.967 330 N CB 0.320 38.915 38.487 0.181 0.000 1.092 330 N HN 0.509 nan 8.380 nan 0.000 0.457 331 I N 4.463 125.112 120.570 0.131 0.000 2.328 331 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 331 I C -2.015 174.096 176.117 -0.011 0.000 1.012 331 I CA -2.281 59.052 61.300 0.054 0.000 1.195 331 I CB 1.613 39.633 38.000 0.033 0.000 1.350 331 I HN 0.404 nan 8.210 nan 0.000 0.464 332 P HA -0.148 nan 4.420 nan 0.000 0.257 332 P C 0.674 177.938 177.300 -0.060 0.000 1.153 332 P CA 0.359 63.442 63.100 -0.028 0.000 0.762 332 P CB 0.705 32.383 31.700 -0.037 0.000 0.743 333 A N 5.054 127.833 122.820 -0.068 0.000 2.032 333 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 333 A C 1.799 179.316 177.584 -0.112 0.000 1.165 333 A CA 1.829 53.803 52.037 -0.104 0.000 0.645 333 A CB -0.948 18.016 19.000 -0.059 0.000 0.807 333 A HN 0.692 nan 8.150 nan 0.000 0.453 334 N N 0.060 118.696 118.700 -0.107 0.000 2.494 334 N HA -0.013 4.726 4.740 -0.001 0.000 0.182 334 N C 0.354 175.774 175.510 -0.151 0.000 1.076 334 N CA 0.329 53.281 53.050 -0.163 0.000 0.908 334 N CB -0.290 38.094 38.487 -0.172 0.000 0.967 334 N HN 0.511 nan 8.380 nan 0.000 0.449 335 I N 1.787 122.313 120.570 -0.074 0.000 2.322 335 I HA 0.024 4.193 4.170 -0.001 0.000 0.292 335 I C 0.240 176.354 176.117 -0.005 0.000 1.060 335 I CA -0.308 60.991 61.300 -0.002 0.000 1.309 335 I CB 0.798 38.835 38.000 0.062 0.000 1.415 335 I HN -0.091 nan 8.210 nan 0.000 0.492 336 S N 5.412 121.137 115.700 0.042 0.000 2.549 336 S HA -0.017 4.452 4.470 -0.001 0.000 0.286 336 S C 0.971 175.579 174.600 0.014 0.000 1.314 336 S CA -0.337 57.900 58.200 0.062 0.000 1.062 336 S CB 0.327 63.626 63.200 0.165 0.000 0.865 336 S HN 0.560 nan 8.310 nan 0.000 0.498 337 F N 3.140 123.008 119.950 -0.136 0.000 2.154 337 F HA -0.192 4.335 4.527 -0.001 0.000 0.301 337 F C 1.841 177.499 175.800 -0.236 0.000 1.087 337 F CA 1.828 59.707 58.000 -0.201 0.000 1.274 337 F CB -0.091 38.750 39.000 -0.265 0.000 1.009 337 F HN 0.630 nan 8.300 nan 0.000 0.485 338 E N -0.218 119.931 120.200 -0.085 0.000 2.333 338 E HA -0.144 4.206 4.350 -0.001 0.000 0.198 338 E C 2.176 178.597 176.600 -0.298 0.000 1.007 338 E CA 1.001 57.242 56.400 -0.266 0.000 0.845 338 E CB -0.392 29.095 29.700 -0.355 0.000 0.766 338 E HN 0.325 nan 8.360 nan 0.000 0.507 339 V N 0.540 120.288 119.914 -0.278 0.000 2.515 339 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 339 V C 1.082 176.791 176.094 -0.641 0.000 1.058 339 V CA 0.672 62.729 62.300 -0.405 0.000 1.064 339 V CB -0.397 31.209 31.823 -0.361 0.000 0.675 339 V HN 0.165 nan 8.190 nan 0.000 0.461 344 G N 1.765 110.485 108.800 -0.135 0.000 2.221 344 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.265 344 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.265 344 G C 0.336 175.187 174.900 -0.082 0.000 1.041 344 G CA 0.540 45.593 45.100 -0.079 0.000 0.807 344 G HN 0.754 nan 8.290 nan 0.000 0.502 345 L N -0.391 120.750 121.223 -0.137 0.000 3.066 345 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 345 L C 1.335 178.094 176.870 -0.185 0.000 1.232 345 L CA -0.558 54.212 54.840 -0.117 0.000 1.031 345 L CB 0.231 42.258 42.059 -0.053 0.000 1.379 345 L HN 0.183 nan 8.230 nan 0.000 0.563 346 L N 2.606 123.711 121.223 -0.195 0.000 2.514 346 L HA 0.109 4.448 4.340 -0.001 0.000 0.280 346 L C -1.496 175.300 176.870 -0.123 0.000 1.223 346 L CA -1.107 53.611 54.840 -0.203 0.000 0.864 346 L CB 0.220 42.193 42.059 -0.144 0.000 1.118 346 L HN -0.007 nan 8.230 nan 0.000 0.494 347 P HA 0.133 nan 4.420 nan 0.000 0.279 347 P C -0.446 176.881 177.300 0.045 0.000 1.282 347 P CA -0.474 62.601 63.100 -0.042 0.000 0.788 347 P CB 0.834 32.492 31.700 -0.069 0.000 1.139 348 D N -0.923 119.557 120.400 0.134 0.000 2.117 348 D HA -0.052 4.587 4.640 -0.001 0.000 0.198 348 D C 0.427 176.832 176.300 0.175 0.000 0.982 348 D CA 1.608 55.718 54.000 0.183 0.000 0.828 348 D CB 0.093 41.081 40.800 0.314 0.000 0.967 348 D HN 0.182 nan 8.370 nan 0.000 0.464 349 K N 0.024 120.529 120.400 0.175 0.000 2.477 349 K HA 0.593 4.912 4.320 -0.001 0.000 0.255 349 K C -1.291 175.308 176.600 -0.003 0.000 0.952 349 K CA -0.802 55.568 56.287 0.139 0.000 0.826 349 K CB 3.082 35.685 32.500 0.173 0.000 1.331 349 K HN -0.224 nan 8.250 nan 0.000 0.437 350 V N 0.206 120.096 119.914 -0.041 0.000 2.686 350 V HA 0.797 4.916 4.120 -0.001 0.000 0.306 350 V C -0.049 175.973 176.094 -0.121 0.000 1.065 350 V CA -0.863 61.281 62.300 -0.261 0.000 0.894 350 V CB 2.114 33.835 31.823 -0.170 0.000 1.004 350 V HN 0.920 nan 8.190 nan 0.000 0.424 351 G N 1.123 109.696 108.800 -0.378 0.000 2.692 351 G HA2 0.919 4.878 3.960 -0.001 0.000 0.291 351 G HA3 0.919 4.878 3.960 -0.001 0.000 0.291 351 G C -0.421 174.333 174.900 -0.243 0.000 1.423 351 G CA 0.094 45.088 45.100 -0.177 0.000 0.843 351 G HN 1.473 nan 8.290 nan 0.000 0.486 352 G N -1.688 107.118 108.800 0.009 0.000 2.339 352 G HA2 0.454 4.413 3.960 -0.001 0.000 0.275 352 G HA3 0.454 4.413 3.960 -0.001 0.000 0.275 352 G C -1.102 173.741 174.900 -0.094 0.000 1.323 352 G CA 0.003 45.062 45.100 -0.069 0.000 0.927 352 G HN 1.337 nan 8.290 nan 0.000 0.486 353 V N 1.607 121.429 119.914 -0.154 0.000 2.715 353 V HA 0.476 4.595 4.120 -0.001 0.000 0.299 353 V C 1.510 177.399 176.094 -0.341 0.000 1.054 353 V CA 0.357 62.491 62.300 -0.276 0.000 1.077 353 V CB 0.990 32.660 31.823 -0.254 0.000 0.972 353 V HN 1.905 nan 8.190 nan 0.000 0.484 354 A N 4.718 127.150 122.820 -0.647 0.000 2.584 354 A HA 0.424 4.743 4.320 -0.001 0.000 0.239 354 A C 0.593 178.112 177.584 -0.107 0.000 1.043 354 A CA 0.957 52.598 52.037 -0.660 0.000 0.756 354 A CB -0.279 17.939 19.000 -1.304 0.000 0.963 354 A HN 1.427 nan 8.150 nan 0.000 0.511 355 S N 0.830 116.664 115.700 0.224 0.000 2.588 355 S HA 0.488 4.957 4.470 -0.001 0.000 0.269 355 S C 0.650 175.512 174.600 0.437 0.000 1.157 355 S CA 0.066 58.469 58.200 0.338 0.000 0.824 355 S CB 0.911 64.223 63.200 0.187 0.000 1.126 355 S HN 0.802 nan 8.310 nan 0.000 0.464 356 S N 1.255 117.129 115.700 0.291 0.000 2.440 356 S HA -0.094 4.375 4.470 -0.001 0.000 0.238 356 S C 1.975 176.677 174.600 0.171 0.000 1.010 356 S CA 1.396 59.684 58.200 0.147 0.000 0.972 356 S CB -0.886 62.309 63.200 -0.009 0.000 0.774 356 S HN 0.803 nan 8.310 nan 0.000 0.501 357 L N -0.920 120.294 121.223 -0.016 0.000 2.275 357 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 357 L C 1.552 178.224 176.870 -0.330 0.000 1.119 357 L CA 1.836 56.518 54.840 -0.263 0.000 0.790 357 L CB -1.503 40.198 42.059 -0.597 0.000 0.919 357 L HN 0.220 nan 8.230 nan 0.000 0.443 358 Y N -0.283 119.985 120.300 -0.054 0.000 2.509 358 Y HA -0.015 4.534 4.550 -0.002 0.000 0.293 358 Y C 2.233 178.139 175.900 0.009 0.000 1.133 358 Y CA 1.057 59.107 58.100 -0.083 0.000 1.283 358 Y CB -0.653 37.724 38.460 -0.140 0.000 1.001 358 Y HN 0.051 nan 8.280 nan 0.000 0.555 359 F N -0.863 119.116 119.950 0.047 0.000 2.407 359 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 359 F C 2.143 177.959 175.800 0.027 0.000 1.097 359 F CA 1.107 59.134 58.000 0.045 0.000 1.422 359 F CB -0.016 39.015 39.000 0.052 0.000 1.067 359 F HN 0.031 nan 8.300 nan 0.000 0.539 360 S N -1.049 114.715 115.700 0.107 0.000 2.603 360 S HA 0.208 4.677 4.470 -0.001 0.000 0.232 360 S C 0.058 174.562 174.600 -0.159 0.000 1.016 360 S CA -0.463 57.685 58.200 -0.087 0.000 0.976 360 S CB -0.317 62.586 63.200 -0.496 0.000 0.921 360 S HN 0.087 nan 8.310 nan 0.000 0.516 361 L N 3.661 124.823 121.223 -0.102 0.000 2.367 361 L HA 0.503 4.842 4.340 -0.001 0.000 0.275 361 L C -2.709 174.147 176.870 -0.023 0.000 1.129 361 L CA -1.688 53.107 54.840 -0.076 0.000 0.839 361 L CB -0.083 41.893 42.059 -0.138 0.000 1.133 361 L HN -0.071 nan 8.230 nan 0.000 0.453 362 P HA 0.012 nan 4.420 nan 0.000 0.262 362 P C -0.088 177.224 177.300 0.019 0.000 1.182 362 P CA 0.010 63.115 63.100 0.008 0.000 0.761 362 P CB 0.353 32.059 31.700 0.009 0.000 0.795 363 K N 2.690 123.103 120.400 0.021 0.000 2.160 363 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 363 K C 0.816 177.431 176.600 0.025 0.000 1.047 363 K CA 1.707 58.006 56.287 0.019 0.000 0.930 363 K CB -0.350 32.157 32.500 0.013 0.000 0.720 363 K HN 0.273 nan 8.250 nan 0.000 0.450 364 E N 1.165 121.383 120.200 0.030 0.000 2.409 364 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 364 E C 1.139 177.771 176.600 0.053 0.000 1.024 364 E CA 0.922 57.345 56.400 0.039 0.000 0.861 364 E CB 0.105 29.829 29.700 0.040 0.000 0.788 364 E HN 0.396 nan 8.360 nan 0.000 0.521 365 K N 0.091 120.522 120.400 0.052 0.000 2.404 365 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 365 K C 0.043 176.689 176.600 0.078 0.000 1.023 365 K CA -0.012 56.314 56.287 0.066 0.000 1.094 365 K CB 0.463 32.995 32.500 0.053 0.000 0.841 365 K HN 0.139 nan 8.250 nan 0.000 0.523 366 I N 1.121 121.735 120.570 0.073 0.000 2.396 366 I HA -0.060 4.109 4.170 -0.001 0.000 0.289 366 I C 1.440 177.611 176.117 0.091 0.000 1.056 366 I CA -0.065 61.287 61.300 0.086 0.000 1.365 366 I CB 1.531 39.552 38.000 0.035 0.000 1.407 366 I HN 0.033 nan 8.210 nan 0.000 0.509 367 S N 4.939 120.734 115.700 0.159 0.000 2.324 367 S HA 0.057 4.526 4.470 -0.001 0.000 0.210 367 S C 0.243 175.006 174.600 0.272 0.000 1.027 367 S CA 0.799 59.147 58.200 0.246 0.000 0.945 367 S CB 0.119 63.557 63.200 0.396 0.000 0.908 367 S HN 0.731 nan 8.310 nan 0.000 0.496 368 H N -1.102 118.140 119.070 0.287 0.000 3.086 368 H HA 0.521 5.076 4.556 -0.002 0.000 0.353 368 H C -1.587 173.769 175.328 0.047 0.000 1.134 368 H CA -0.577 55.581 56.048 0.185 0.000 1.248 368 H CB 1.235 31.137 29.762 0.234 0.000 1.878 368 H HN 0.229 nan 8.280 nan 0.000 0.527 369 I N 5.201 125.703 120.570 -0.114 0.000 2.354 369 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 369 I C -0.550 175.381 176.117 -0.311 0.000 0.989 369 I CA -0.649 60.384 61.300 -0.445 0.000 1.188 369 I CB 1.094 38.633 38.000 -0.767 0.000 1.342 369 I HN 0.337 nan 8.210 nan 0.000 0.457 370 I N 5.922 126.248 120.570 -0.407 0.000 2.530 370 I HA 0.445 4.614 4.170 -0.001 0.000 0.297 370 I C -0.389 175.331 176.117 -0.662 0.000 1.011 370 I CA -0.635 60.477 61.300 -0.313 0.000 1.107 370 I CB 1.512 39.485 38.000 -0.045 0.000 1.285 370 I HN 0.316 nan 8.210 nan 0.000 0.436 371 F N 1.958 121.701 119.950 -0.346 0.000 2.470 371 F HA 0.490 5.017 4.527 -0.002 0.000 0.329 371 F C 0.971 176.582 175.800 -0.316 0.000 1.072 371 F CA -0.631 57.167 58.000 -0.336 0.000 0.989 371 F CB 1.804 40.593 39.000 -0.352 0.000 1.193 371 F HN 0.452 nan 8.300 nan 0.000 0.481 372 T N -0.894 113.512 114.554 -0.248 0.000 2.922 372 T HA 0.848 5.197 4.350 -0.001 0.000 0.285 372 T C -0.264 174.446 174.700 0.017 0.000 1.005 372 T CA -0.022 61.701 62.100 -0.629 0.000 1.061 372 T CB 1.335 69.822 68.868 -0.634 0.000 1.007 372 T HN 1.105 nan 8.240 nan 0.000 0.502 386 N N 2.052 120.776 118.700 0.039 0.000 2.411 386 N HA 0.029 4.768 4.740 -0.001 0.000 0.265 386 N C -1.547 174.011 175.510 0.079 0.000 1.266 386 N CA -0.555 52.538 53.050 0.071 0.000 0.889 386 N CB 0.783 39.336 38.487 0.109 0.000 1.069 386 N HN 0.301 nan 8.380 nan 0.000 0.476 387 P HA -0.161 nan 4.420 nan 0.000 0.218 387 P C 1.277 178.705 177.300 0.213 0.000 1.149 387 P CA 1.190 64.366 63.100 0.127 0.000 0.817 387 P CB -0.018 31.742 31.700 0.100 0.000 0.785 388 Y N 0.688 121.058 120.300 0.116 0.000 2.200 388 Y HA -0.181 4.369 4.550 -0.001 0.000 0.290 388 Y C 2.355 178.329 175.900 0.124 0.000 1.137 388 Y CA 0.545 58.758 58.100 0.189 0.000 1.163 388 Y CB -0.201 38.432 38.460 0.289 0.000 0.988 388 Y HN -0.281 nan 8.280 nan 0.000 0.518 389 V N 0.697 120.646 119.914 0.057 0.000 2.287 389 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 389 V C 2.058 178.119 176.094 -0.054 0.000 1.053 389 V CA 2.183 64.298 62.300 -0.308 0.000 1.027 389 V CB -0.551 30.951 31.823 -0.534 0.000 0.646 389 V HN 0.362 nan 8.190 nan 0.000 0.447 390 K N -0.377 120.042 120.400 0.031 0.000 2.063 390 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 390 K C 1.066 177.752 176.600 0.143 0.000 1.048 390 K CA 0.801 57.129 56.287 0.070 0.000 0.928 390 K CB -0.345 32.206 32.500 0.084 0.000 0.713 390 K HN 0.311 nan 8.250 nan 0.000 0.442 394 R N 1.276 121.810 120.500 0.056 0.000 2.105 394 R HA 0.010 4.349 4.340 -0.001 0.000 0.239 394 R C 1.854 178.183 176.300 0.049 0.000 1.135 394 R CA 1.346 57.484 56.100 0.064 0.000 0.967 394 R CB -0.147 30.228 30.300 0.125 0.000 0.861 394 R HN 0.166 nan 8.270 nan 0.000 0.442 395 L N -0.502 120.747 121.223 0.044 0.000 2.554 395 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 395 L C 1.205 178.062 176.870 -0.022 0.000 1.137 395 L CA 0.492 55.338 54.840 0.009 0.000 0.863 395 L CB -0.022 42.001 42.059 -0.059 0.000 0.985 395 L HN 0.475 nan 8.230 nan 0.000 0.451 396 G N 0.363 109.148 108.800 -0.026 0.000 2.155 396 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 396 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 396 G C 0.820 175.688 174.900 -0.053 0.000 0.983 396 G CA 0.542 45.624 45.100 -0.030 0.000 0.676 396 G HN 0.392 nan 8.290 nan 0.000 0.528 397 I N 0.385 120.902 120.570 -0.089 0.000 2.394 397 I HA 0.109 4.278 4.170 -0.001 0.000 0.251 397 I C 1.701 177.754 176.117 -0.107 0.000 1.136 397 I CA 1.492 62.722 61.300 -0.117 0.000 1.425 397 I CB -0.142 37.733 38.000 -0.209 0.000 1.079 397 I HN 0.560 nan 8.210 nan 0.000 0.425 398 I N -1.878 118.640 120.570 -0.088 0.000 2.846 398 I HA 0.480 4.649 4.170 -0.001 0.000 0.307 398 I C -0.886 175.193 176.117 -0.064 0.000 1.053 398 I CA -1.094 60.156 61.300 -0.082 0.000 1.050 398 I CB 1.803 39.775 38.000 -0.047 0.000 1.239 398 I HN -0.122 nan 8.210 nan 0.000 0.439 399 D N 2.221 122.581 120.400 -0.066 0.000 2.507 399 D HA 0.182 4.821 4.640 -0.001 0.000 0.280 399 D C 0.521 176.795 176.300 -0.044 0.000 1.219 399 D CA -0.252 53.720 54.000 -0.048 0.000 1.085 399 D CB 0.488 41.263 40.800 -0.042 0.000 1.134 399 D HN 0.665 nan 8.370 nan 0.000 0.583 400 E N -0.855 119.326 120.200 -0.032 0.000 2.274 400 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 400 E C 0.447 177.029 176.600 -0.031 0.000 0.996 400 E CA 0.432 56.814 56.400 -0.029 0.000 0.840 400 E CB -0.012 29.676 29.700 -0.019 0.000 0.772 400 E HN 0.534 nan 8.360 nan 0.000 0.491 401 S N 1.476 117.160 115.700 -0.027 0.000 2.569 401 S HA -0.076 4.393 4.470 -0.001 0.000 0.274 401 S C 0.316 174.897 174.600 -0.031 0.000 1.353 401 S CA -0.774 57.414 58.200 -0.019 0.000 1.023 401 S CB 0.509 63.705 63.200 -0.006 0.000 0.876 401 S HN 0.164 nan 8.310 nan 0.000 0.540 402 Q N 0.847 120.633 119.800 -0.023 0.000 2.286 402 Q HA 0.320 4.659 4.340 -0.001 0.000 0.290 402 Q C 0.350 176.312 176.000 -0.063 0.000 1.049 402 Q CA -0.842 54.938 55.803 -0.038 0.000 0.923 402 Q CB -0.105 28.627 28.738 -0.011 0.000 1.183 402 Q HN 0.708 nan 8.270 nan 0.000 0.383 403 V N 1.134 120.955 119.914 -0.155 0.000 3.003 403 V HA 0.406 4.525 4.120 -0.001 0.000 0.305 403 V C 0.133 176.074 176.094 -0.255 0.000 1.078 403 V CA -0.712 61.449 62.300 -0.232 0.000 1.083 403 V CB 0.480 31.972 31.823 -0.552 0.000 1.039 403 V HN 0.778 nan 8.190 nan 0.000 0.481 404 I N 2.761 123.231 120.570 -0.168 0.000 2.321 404 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 404 I C -0.635 175.352 176.117 -0.217 0.000 0.998 404 I CA -0.068 61.143 61.300 -0.150 0.000 1.227 404 I CB 1.036 38.963 38.000 -0.122 0.000 1.368 404 I HN 0.515 nan 8.210 nan 0.000 0.466 405 F N 4.877 124.879 119.950 0.086 0.000 2.397 405 F HA 0.170 4.696 4.527 -0.001 0.000 0.331 405 F C 0.802 176.705 175.800 0.170 0.000 1.090 405 F CA -0.624 57.442 58.000 0.110 0.000 1.065 405 F CB 0.815 39.876 39.000 0.101 0.000 1.184 405 F HN 0.572 nan 8.300 nan 0.000 0.499 406 W N 1.246 122.648 121.300 0.171 0.000 2.595 406 W HA -0.038 4.621 4.660 -0.001 0.000 0.257 406 W C 1.151 177.678 176.519 0.013 0.000 1.267 406 W CA 0.753 58.115 57.345 0.028 0.000 1.300 406 W CB -1.550 27.900 29.460 -0.017 0.000 1.120 406 W HN 0.505 nan 8.180 nan 0.000 0.618 407 D N 0.897 121.572 120.400 0.458 0.000 2.349 407 D HA -0.077 4.562 4.640 -0.001 0.000 0.224 407 D C 1.485 177.870 176.300 0.142 0.000 1.029 407 D CA 1.107 55.243 54.000 0.227 0.000 0.879 407 D CB -0.798 40.172 40.800 0.282 0.000 0.906 407 D HN 0.271 nan 8.370 nan 0.000 0.528 408 S N -0.391 115.398 115.700 0.148 0.000 2.575 408 S HA 0.150 4.619 4.470 -0.001 0.000 0.215 408 S C 0.743 175.335 174.600 -0.013 0.000 0.966 408 S CA -0.632 57.614 58.200 0.076 0.000 0.911 408 S CB -0.374 62.887 63.200 0.101 0.000 0.780 408 S HN 0.161 nan 8.310 nan 0.000 0.514 409 L N 2.387 123.576 121.223 -0.057 0.000 2.275 409 L HA 0.446 4.785 4.340 -0.001 0.000 0.288 409 L C 0.288 177.136 176.870 -0.037 0.000 1.046 409 L CA -0.773 53.942 54.840 -0.209 0.000 0.805 409 L CB 1.339 43.127 42.059 -0.451 0.000 1.193 409 L HN 0.152 nan 8.230 nan 0.000 0.426 410 K N 2.235 122.668 120.400 0.055 0.000 2.485 410 K HA -0.071 4.248 4.320 -0.001 0.000 0.277 410 K C 0.035 176.739 176.600 0.172 0.000 0.990 410 K CA -0.225 56.132 56.287 0.117 0.000 0.994 410 K CB 0.622 33.190 32.500 0.115 0.000 0.906 410 K HN 0.423 nan 8.250 nan 0.000 0.488 411 E N 4.713 124.949 120.200 0.060 0.000 2.104 411 E HA 0.072 4.421 4.350 -0.001 0.000 0.278 411 E C -0.809 175.779 176.600 -0.020 0.000 1.127 411 E CA -0.004 56.407 56.400 0.018 0.000 0.897 411 E CB 0.060 29.755 29.700 -0.007 0.000 1.043 411 E HN 0.409 nan 8.360 nan 0.000 0.410 412 L N 4.506 125.686 121.223 -0.071 0.000 2.410 412 L HA 0.524 4.863 4.340 -0.001 0.000 0.273 412 L C 1.017 177.822 176.870 -0.107 0.000 1.152 412 L CA 0.531 55.284 54.840 -0.144 0.000 0.855 412 L CB 0.355 42.241 42.059 -0.288 0.000 1.129 412 L HN 0.831 nan 8.230 nan 0.000 0.463 413 G N 0.000 108.743 108.800 -0.095 0.000 5.446 413 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 413 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 413 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925