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 2iiq_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSN DATA SEQUENCE KQVKSKEDAL NNPYVKVMRR LGIIDESQVI FWDSLKQL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.302 176.300 0.003 0.000 1.140 25 M CA 0.000 55.304 55.300 0.006 0.000 0.988 25 M CB 0.000 32.601 32.600 0.002 0.000 1.302 26 K N 1.756 122.154 120.400 -0.002 0.000 2.234 26 K HA 0.527 4.765 4.320 -0.138 0.000 0.282 26 K C -0.810 175.750 176.600 -0.067 0.000 1.039 26 K CA -0.285 55.988 56.287 -0.023 0.000 0.928 26 K CB 1.617 34.112 32.500 -0.008 0.000 1.039 26 K HN 0.789 nan 8.250 nan 0.000 0.470 27 T N 4.588 119.101 114.554 -0.069 0.000 2.817 27 T HA 0.343 4.610 4.350 -0.138 0.000 0.293 27 T C 0.214 174.762 174.700 -0.254 0.000 0.964 27 T CA -0.268 61.782 62.100 -0.083 0.000 1.085 27 T CB 0.328 69.230 68.868 0.056 0.000 0.921 27 T HN 0.374 nan 8.240 nan 0.000 0.502 28 I N 2.800 123.209 120.570 -0.269 0.000 2.406 28 I HA 0.280 4.368 4.170 -0.138 0.000 0.290 28 I C 0.275 176.231 176.117 -0.267 0.000 0.999 28 I CA -0.761 60.305 61.300 -0.391 0.000 1.124 28 I CB 1.875 39.595 38.000 -0.467 0.000 1.289 28 I HN 0.479 nan 8.210 nan 0.000 0.441 29 T N 7.108 121.509 114.554 -0.255 0.000 2.767 29 T HA 0.553 4.820 4.350 -0.138 0.000 0.288 29 T C -0.369 174.010 174.700 -0.535 0.000 0.963 29 T CA -0.351 61.564 62.100 -0.309 0.000 1.019 29 T CB 0.948 69.679 68.868 -0.228 0.000 0.923 29 T HN 0.142 nan 8.240 nan 0.000 0.468 30 L N 4.019 124.936 121.223 -0.510 0.000 2.325 30 L HA 0.450 4.708 4.340 -0.138 0.000 0.281 30 L C -1.125 175.468 176.870 -0.460 0.000 1.004 30 L CA -0.557 54.013 54.840 -0.450 0.000 0.823 30 L CB 1.003 42.901 42.059 -0.269 0.000 1.236 30 L HN 0.611 nan 8.230 nan 0.000 0.415 31 Y N 4.898 125.021 120.300 -0.295 0.000 2.478 31 Y HA 0.620 5.087 4.550 -0.140 0.000 0.329 31 Y C -0.458 175.391 175.900 -0.086 0.000 0.967 31 Y CA -0.587 57.384 58.100 -0.215 0.000 1.255 31 Y CB 0.874 39.096 38.460 -0.397 0.000 1.103 31 Y HN 0.313 nan 8.280 nan 0.000 0.497 32 L N 3.494 124.791 121.223 0.122 0.000 2.365 32 L HA 0.703 4.960 4.340 -0.138 0.000 0.273 32 L C -1.135 175.806 176.870 0.117 0.000 1.000 32 L CA -0.760 54.134 54.840 0.090 0.000 0.819 32 L CB 2.306 44.384 42.059 0.032 0.000 1.284 32 L HN 0.442 nan 8.230 nan 0.000 0.418 33 D N 3.003 123.469 120.400 0.110 0.000 2.530 33 D HA 0.173 4.731 4.640 -0.138 0.000 0.193 33 D C -2.397 173.959 176.300 0.093 0.000 1.243 33 D CA -0.673 53.399 54.000 0.120 0.000 0.803 33 D CB 2.457 43.341 40.800 0.141 0.000 1.955 33 D HN 0.112 nan 8.370 nan 0.000 0.529 34 P HA 0.181 nan 4.420 nan 0.000 0.235 34 P C 0.342 177.663 177.300 0.036 0.000 1.177 34 P CA 0.320 63.413 63.100 -0.013 0.000 0.785 34 P CB 0.548 32.150 31.700 -0.164 0.000 0.885 35 A N -0.148 122.733 122.820 0.102 0.000 3.623 35 A HA 0.553 4.790 4.320 -0.138 0.000 0.157 35 A C 1.798 179.502 177.584 0.201 0.000 1.850 35 A CA 0.436 52.556 52.037 0.139 0.000 1.186 35 A CB -0.387 18.726 19.000 0.189 0.000 1.824 35 A HN -0.018 nan 8.150 nan 0.000 0.710 36 S N -2.193 113.643 115.700 0.228 0.000 3.039 36 S HA 0.112 4.500 4.470 -0.138 0.000 0.251 36 S C 1.692 176.443 174.600 0.251 0.000 1.064 36 S CA 0.490 58.889 58.200 0.331 0.000 0.822 36 S CB -0.415 62.939 63.200 0.257 0.000 0.802 36 S HN 0.457 nan 8.310 nan 0.000 0.519 37 L N 3.552 124.898 121.223 0.205 0.000 2.017 37 L HA 0.087 4.344 4.340 -0.138 0.000 0.208 37 L C -1.452 175.445 176.870 0.044 0.000 1.073 37 L CA 2.017 56.958 54.840 0.169 0.000 0.745 37 L CB -1.383 40.820 42.059 0.240 0.000 0.894 37 L HN 0.126 nan 8.230 nan 0.000 0.432 38 P HA -0.167 nan 4.420 nan 0.000 0.215 38 P C 1.628 178.786 177.300 -0.237 0.000 1.157 38 P CA 2.141 65.194 63.100 -0.078 0.000 0.868 38 P CB -0.243 31.549 31.700 0.154 0.000 0.788 39 A N -0.367 122.401 122.820 -0.087 0.000 1.903 39 A HA -0.227 4.010 4.320 -0.138 0.000 0.219 39 A C 2.273 179.619 177.584 -0.397 0.000 1.191 39 A CA 1.881 53.810 52.037 -0.180 0.000 0.638 39 A CB -1.823 17.163 19.000 -0.024 0.000 0.823 39 A HN 0.121 nan 8.150 nan 0.000 0.451 40 L N -0.382 120.623 121.223 -0.364 0.000 2.079 40 L HA -0.223 4.034 4.340 -0.138 0.000 0.210 40 L C 2.438 179.231 176.870 -0.127 0.000 1.081 40 L CA 1.381 56.057 54.840 -0.273 0.000 0.752 40 L CB -0.620 41.410 42.059 -0.049 0.000 0.896 40 L HN 0.481 nan 8.230 nan 0.000 0.433 41 N N -0.370 118.162 118.700 -0.281 0.000 2.188 41 N HA -0.175 4.483 4.740 -0.138 0.000 0.184 41 N C 1.854 177.103 175.510 -0.435 0.000 1.018 41 N CA 1.167 53.964 53.050 -0.422 0.000 0.858 41 N CB -0.023 37.990 38.487 -0.790 0.000 0.989 41 N HN 0.512 nan 8.380 nan 0.000 0.426 42 Q N 0.561 120.069 119.800 -0.488 0.000 2.123 42 Q HA 0.042 4.299 4.340 -0.138 0.000 0.199 42 Q C 2.185 177.907 176.000 -0.463 0.000 0.966 42 Q CA 0.665 56.224 55.803 -0.406 0.000 0.845 42 Q CB 0.043 28.632 28.738 -0.249 0.000 0.907 42 Q HN 0.329 nan 8.270 nan 0.000 0.439 43 L N -0.224 120.826 121.223 -0.289 0.000 2.141 43 L HA -0.167 4.091 4.340 -0.138 0.000 0.209 43 L C 2.396 179.380 176.870 0.190 0.000 1.094 43 L CA 0.501 55.285 54.840 -0.094 0.000 0.763 43 L CB -0.259 41.653 42.059 -0.246 0.000 0.908 43 L HN 0.336 nan 8.230 nan 0.000 0.437 44 M N 0.644 120.371 119.600 0.212 0.000 2.067 44 M HA -0.258 4.139 4.480 -0.138 0.000 0.260 44 M C 1.775 178.074 176.300 -0.002 0.000 1.069 44 M CA 2.080 57.410 55.300 0.049 0.000 1.117 44 M CB -0.510 31.994 32.600 -0.159 0.000 1.334 44 M HN 0.192 nan 8.290 nan 0.000 0.407 45 D N -1.064 119.315 120.400 -0.035 0.000 2.123 45 D HA -0.233 4.324 4.640 -0.138 0.000 0.196 45 D C 1.828 178.178 176.300 0.083 0.000 0.992 45 D CA 1.542 55.554 54.000 0.020 0.000 0.833 45 D CB -0.294 40.538 40.800 0.053 0.000 0.954 45 D HN 0.397 nan 8.370 nan 0.000 0.455 46 F N 1.115 120.984 119.950 -0.135 0.000 2.069 46 F HA -0.192 4.251 4.527 -0.139 0.000 0.298 46 F C 2.315 178.146 175.800 0.050 0.000 1.113 46 F CA 1.798 59.775 58.000 -0.039 0.000 1.214 46 F CB -1.059 37.875 39.000 -0.109 0.000 0.978 46 F HN -0.062 nan 8.300 nan 0.000 0.474 47 T N 0.470 114.978 114.554 -0.076 0.000 2.665 47 T HA -0.307 3.960 4.350 -0.138 0.000 0.268 47 T C 1.881 176.454 174.700 -0.212 0.000 1.035 47 T CA 2.059 64.088 62.100 -0.117 0.000 1.151 47 T CB -0.461 68.542 68.868 0.225 0.000 0.862 47 T HN 0.420 nan 8.240 nan 0.000 0.438 48 Q N 0.638 120.370 119.800 -0.113 0.000 2.181 48 Q HA -0.041 4.217 4.340 -0.138 0.000 0.205 48 Q C 1.412 177.343 176.000 -0.116 0.000 0.980 48 Q CA 0.910 56.648 55.803 -0.107 0.000 0.862 48 Q CB -0.029 28.672 28.738 -0.060 0.000 0.905 48 Q HN 0.426 nan 8.270 nan 0.000 0.429 49 N N 0.753 119.389 118.700 -0.107 0.000 2.279 49 N HA -0.019 4.638 4.740 -0.138 0.000 0.226 49 N C 0.391 175.833 175.510 -0.114 0.000 1.126 49 N CA 0.085 53.088 53.050 -0.079 0.000 0.846 49 N CB 0.240 38.720 38.487 -0.012 0.000 1.050 49 N HN 0.355 nan 8.380 nan 0.000 0.502 50 N N 0.704 119.236 118.700 -0.279 0.000 2.515 50 N HA -0.076 4.581 4.740 -0.138 0.000 0.185 50 N C 0.925 176.354 175.510 -0.134 0.000 1.109 50 N CA 0.683 53.507 53.050 -0.377 0.000 0.903 50 N CB 0.133 38.042 38.487 -0.963 0.000 0.969 50 N HN 0.017 nan 8.380 nan 0.000 0.450 51 E N 0.452 120.578 120.200 -0.124 0.000 2.274 51 E HA -0.075 4.193 4.350 -0.138 0.000 0.194 51 E C -0.348 176.247 176.600 -0.008 0.000 0.996 51 E CA 0.413 56.762 56.400 -0.084 0.000 0.840 51 E CB -0.301 29.346 29.700 -0.088 0.000 0.772 51 E HN 0.421 nan 8.360 nan 0.000 0.491 52 D N 1.409 121.843 120.400 0.056 0.000 2.359 52 D HA -0.011 4.546 4.640 -0.138 0.000 0.250 52 D C 0.595 177.061 176.300 0.277 0.000 1.264 52 D CA 0.002 54.078 54.000 0.128 0.000 0.911 52 D CB 0.503 41.371 40.800 0.113 0.000 1.056 52 D HN -0.231 nan 8.370 nan 0.000 0.499 53 K N 1.603 122.104 120.400 0.168 0.000 2.426 53 K HA 0.009 4.246 4.320 -0.138 0.000 0.193 53 K C 1.383 178.146 176.600 0.270 0.000 1.028 53 K CA 0.394 56.754 56.287 0.121 0.000 1.047 53 K CB 0.363 32.764 32.500 -0.165 0.000 0.821 53 K HN 0.478 nan 8.250 nan 0.000 0.513 54 T N -3.545 111.158 114.554 0.249 0.000 3.144 54 T HA 0.059 4.327 4.350 -0.138 0.000 0.290 54 T C 0.099 174.921 174.700 0.203 0.000 0.966 54 T CA -0.492 61.728 62.100 0.201 0.000 0.907 54 T CB -0.402 68.540 68.868 0.123 0.000 1.152 54 T HN 0.092 nan 8.240 nan 0.000 0.532 55 H N 3.749 122.918 119.070 0.165 0.000 3.004 55 H HA 0.326 4.799 4.556 -0.138 0.000 0.316 55 H C -2.735 172.637 175.328 0.073 0.000 1.014 55 H CA -1.115 54.996 56.048 0.106 0.000 1.454 55 H CB 0.602 30.429 29.762 0.108 0.000 1.472 55 H HN 0.094 nan 8.280 nan 0.000 0.571 56 P HA 0.093 nan 4.420 nan 0.000 0.265 56 P C -0.881 176.231 177.300 -0.314 0.000 1.222 56 P CA 0.418 63.322 63.100 -0.327 0.000 0.767 56 P CB 0.392 31.760 31.700 -0.554 0.000 0.801 57 R N 3.530 123.941 120.500 -0.149 0.000 2.561 57 R HA 0.623 4.881 4.340 -0.138 0.000 0.297 57 R C -0.539 175.581 176.300 -0.299 0.000 0.969 57 R CA -0.707 55.225 56.100 -0.280 0.000 0.879 57 R CB 1.974 32.117 30.300 -0.262 0.000 1.178 57 R HN 0.433 nan 8.270 nan 0.000 0.445 58 I N 3.550 123.846 120.570 -0.457 0.000 2.410 58 I HA 0.325 4.413 4.170 -0.138 0.000 0.286 58 I C -0.946 174.904 176.117 -0.445 0.000 1.009 58 I CA -0.587 60.515 61.300 -0.331 0.000 1.111 58 I CB 1.233 39.096 38.000 -0.230 0.000 1.262 58 I HN 0.395 nan 8.210 nan 0.000 0.443 59 F N 3.737 123.479 119.950 -0.347 0.000 2.385 59 F HA 0.503 4.947 4.527 -0.139 0.000 0.360 59 F C 1.032 176.803 175.800 -0.049 0.000 1.122 59 F CA -0.491 57.379 58.000 -0.217 0.000 1.090 59 F CB 1.791 40.556 39.000 -0.392 0.000 1.150 59 F HN 0.480 nan 8.300 nan 0.000 0.472 60 G N 5.556 114.452 108.800 0.160 0.000 4.928 60 G HA2 0.457 4.334 3.960 -0.138 0.000 0.321 60 G HA3 0.457 4.334 3.960 -0.138 0.000 0.321 60 G C -0.712 174.281 174.900 0.155 0.000 1.455 60 G CA -0.320 44.861 45.100 0.136 0.000 1.081 60 G HN 0.531 nan 8.290 nan 0.000 0.569 61 L N 1.236 122.588 121.223 0.216 0.000 2.321 61 L HA 0.220 4.477 4.340 -0.138 0.000 0.272 61 L C 1.557 178.541 176.870 0.191 0.000 1.050 61 L CA -0.529 54.442 54.840 0.218 0.000 0.893 61 L CB 1.320 43.532 42.059 0.256 0.000 1.272 61 L HN 0.194 nan 8.230 nan 0.000 0.435 62 S N 1.344 117.119 115.700 0.124 0.000 2.387 62 S HA -0.154 4.233 4.470 -0.138 0.000 0.230 62 S C 1.798 176.399 174.600 0.002 0.000 1.035 62 S CA 1.612 59.845 58.200 0.055 0.000 1.014 62 S CB -0.099 63.114 63.200 0.021 0.000 0.836 62 S HN 0.595 nan 8.310 nan 0.000 0.466 63 R N -0.849 119.643 120.500 -0.014 0.000 2.334 63 R HA 0.218 4.476 4.340 -0.138 0.000 0.216 63 R C -0.776 175.174 176.300 -0.583 0.000 0.905 63 R CA 0.139 56.066 56.100 -0.289 0.000 1.064 63 R CB 0.237 30.309 30.300 -0.380 0.000 1.046 63 R HN 0.277 nan 8.270 nan 0.000 0.508 64 F N 1.117 121.043 119.950 -0.039 0.000 2.460 64 F HA 0.318 4.760 4.527 -0.142 0.000 0.341 64 F C 0.183 175.931 175.800 -0.087 0.000 1.130 64 F CA -0.976 56.980 58.000 -0.073 0.000 0.962 64 F CB 1.568 40.517 39.000 -0.085 0.000 1.171 64 F HN -0.347 nan 8.300 nan 0.000 0.436 65 K N 5.703 126.094 120.400 -0.015 0.000 2.266 65 K HA 0.420 4.657 4.320 -0.138 0.000 0.274 65 K C -0.319 176.216 176.600 -0.108 0.000 1.090 65 K CA -0.307 55.929 56.287 -0.086 0.000 0.925 65 K CB 0.328 32.757 32.500 -0.118 0.000 1.225 65 K HN 0.662 nan 8.250 nan 0.000 0.458 66 I N 6.830 127.309 120.570 -0.152 0.000 2.662 66 I HA 0.011 4.098 4.170 -0.138 0.000 0.285 66 I C -1.849 174.156 176.117 -0.186 0.000 1.161 66 I CA -1.772 59.418 61.300 -0.184 0.000 1.415 66 I CB 0.384 38.254 38.000 -0.216 0.000 1.385 66 I HN 0.427 nan 8.210 nan 0.000 0.552 67 P HA 0.015 nan 4.420 nan 0.000 0.268 67 P C 0.350 177.600 177.300 -0.084 0.000 1.204 67 P CA -0.148 62.885 63.100 -0.111 0.000 0.768 67 P CB 0.559 32.203 31.700 -0.092 0.000 0.842 68 D N 2.361 122.714 120.400 -0.079 0.000 2.149 68 D HA -0.205 4.352 4.640 -0.138 0.000 0.194 68 D C 1.249 177.556 176.300 0.012 0.000 1.001 68 D CA 1.662 55.635 54.000 -0.045 0.000 0.849 68 D CB -0.292 40.481 40.800 -0.045 0.000 0.939 68 D HN 0.536 nan 8.370 nan 0.000 0.449 69 N N 0.651 119.357 118.700 0.010 0.000 2.571 69 N HA -0.104 4.553 4.740 -0.138 0.000 0.189 69 N C 1.449 177.012 175.510 0.088 0.000 1.154 69 N CA 0.388 53.462 53.050 0.041 0.000 0.907 69 N CB -0.192 38.309 38.487 0.023 0.000 0.977 69 N HN 0.225 nan 8.380 nan 0.000 0.449 70 I N 0.628 121.253 120.570 0.091 0.000 2.512 70 I HA 0.043 4.130 4.170 -0.138 0.000 0.247 70 I C 2.194 178.531 176.117 0.367 0.000 1.094 70 I CA 0.283 61.709 61.300 0.209 0.000 1.427 70 I CB -0.762 37.258 38.000 0.034 0.000 1.149 70 I HN 0.040 nan 8.210 nan 0.000 0.438 71 I N 1.577 122.291 120.570 0.239 0.000 2.151 71 I HA -0.338 3.750 4.170 -0.138 0.000 0.243 71 I C 2.518 178.819 176.117 0.306 0.000 1.080 71 I CA 2.252 63.728 61.300 0.293 0.000 1.339 71 I CB -0.733 37.366 38.000 0.164 0.000 1.039 71 I HN 0.329 nan 8.210 nan 0.000 0.409 72 T N -1.884 112.783 114.554 0.187 0.000 3.098 72 T HA -0.138 4.129 4.350 -0.138 0.000 0.266 72 T C 1.525 176.290 174.700 0.109 0.000 1.145 72 T CA 0.712 62.889 62.100 0.129 0.000 1.092 72 T CB -0.311 68.601 68.868 0.073 0.000 0.908 72 T HN 0.460 nan 8.240 nan 0.000 0.526 73 Q N -0.272 119.618 119.800 0.150 0.000 2.472 73 Q HA 0.148 4.405 4.340 -0.138 0.000 0.208 73 Q C -0.610 175.175 176.000 -0.359 0.000 0.958 73 Q CA 0.489 56.257 55.803 -0.059 0.000 0.932 73 Q CB 0.044 28.759 28.738 -0.038 0.000 1.007 73 Q HN 0.663 nan 8.270 nan 0.000 0.508 74 Y N 0.227 120.621 120.300 0.156 0.000 2.524 74 Y HA 0.262 4.730 4.550 -0.136 0.000 0.344 74 Y C -0.098 175.870 175.900 0.114 0.000 1.012 74 Y CA -1.154 57.048 58.100 0.169 0.000 1.068 74 Y CB 1.542 40.162 38.460 0.266 0.000 1.249 74 Y HN -0.105 nan 8.280 nan 0.000 0.468 75 Q N 0.910 120.850 119.800 0.234 0.000 2.458 75 Q HA 0.481 4.738 4.340 -0.138 0.000 0.282 75 Q C -0.754 175.318 176.000 0.121 0.000 1.106 75 Q CA -1.020 54.867 55.803 0.139 0.000 0.814 75 Q CB 1.760 30.550 28.738 0.086 0.000 1.425 75 Q HN 0.761 nan 8.270 nan 0.000 0.437 76 N N -0.117 118.598 118.700 0.025 0.000 2.747 76 N HA -0.198 4.460 4.740 -0.138 0.000 0.249 76 N C -1.027 174.358 175.510 -0.208 0.000 1.107 76 N CA 1.048 54.091 53.050 -0.011 0.000 0.707 76 N CB -1.468 37.127 38.487 0.181 0.000 1.054 76 N HN 0.772 nan 8.380 nan 0.000 0.555 77 I N 1.034 121.433 120.570 -0.284 0.000 2.377 77 I HA 0.252 4.340 4.170 -0.138 0.000 0.293 77 I C -0.144 175.717 176.117 -0.426 0.000 0.987 77 I CA -0.504 60.665 61.300 -0.220 0.000 1.185 77 I CB 0.713 38.749 38.000 0.060 0.000 1.341 77 I HN 0.055 nan 8.210 nan 0.000 0.455 78 H N 6.432 125.409 119.070 -0.154 0.000 2.865 78 H HA 0.476 4.949 4.556 -0.138 0.000 0.372 78 H C -1.601 173.472 175.328 -0.425 0.000 1.173 78 H CA -0.488 55.498 56.048 -0.104 0.000 1.147 78 H CB 2.058 31.802 29.762 -0.031 0.000 1.805 78 H HN 0.403 nan 8.280 nan 0.000 0.553 79 F N 0.387 120.465 119.950 0.214 0.000 2.556 79 F HA 0.405 4.849 4.527 -0.139 0.000 0.314 79 F C -0.164 175.687 175.800 0.084 0.000 1.106 79 F CA -0.859 57.228 58.000 0.145 0.000 0.911 79 F CB 2.316 41.369 39.000 0.089 0.000 1.190 79 F HN 0.144 nan 8.300 nan 0.000 0.448 80 V N 3.101 123.130 119.914 0.191 0.000 2.735 80 V HA 0.478 4.516 4.120 -0.138 0.000 0.310 80 V C -0.631 175.517 176.094 0.089 0.000 1.061 80 V CA -0.462 61.891 62.300 0.087 0.000 0.913 80 V CB 2.118 33.938 31.823 -0.005 0.000 1.005 80 V HN 0.815 nan 8.190 nan 0.000 0.428 81 E N 4.566 124.794 120.200 0.048 0.000 2.349 81 E HA 0.465 4.732 4.350 -0.138 0.000 0.262 81 E C -0.984 175.621 176.600 0.008 0.000 1.088 81 E CA -0.450 55.969 56.400 0.033 0.000 0.899 81 E CB 1.399 31.107 29.700 0.015 0.000 1.044 81 E HN 0.531 nan 8.360 nan 0.000 0.420 82 L N 2.238 123.466 121.223 0.009 0.000 2.322 82 L HA 0.419 4.676 4.340 -0.138 0.000 0.279 82 L C -0.153 176.710 176.870 -0.012 0.000 1.036 82 L CA -0.699 54.138 54.840 -0.006 0.000 0.807 82 L CB 0.965 43.022 42.059 -0.005 0.000 1.226 82 L HN 0.489 nan 8.230 nan 0.000 0.433 83 K N 1.384 121.775 120.400 -0.015 0.000 2.545 83 K HA 0.338 4.576 4.320 -0.138 0.000 0.252 83 K C -1.116 175.481 176.600 -0.005 0.000 0.948 83 K CA -0.764 55.517 56.287 -0.010 0.000 0.827 83 K CB 1.701 34.195 32.500 -0.009 0.000 1.128 83 K HN 0.481 nan 8.250 nan 0.000 0.429 84 D N 3.129 123.525 120.400 -0.006 0.000 2.705 84 D HA -0.193 4.364 4.640 -0.138 0.000 0.240 84 D C -0.563 175.737 176.300 0.001 0.000 1.137 84 D CA 0.991 54.993 54.000 0.003 0.000 0.677 84 D CB -1.014 39.799 40.800 0.021 0.000 1.049 84 D HN 0.980 nan 8.370 nan 0.000 0.427 85 N N -1.316 117.360 118.700 -0.040 0.000 2.800 85 N HA -0.247 4.410 4.740 -0.138 0.000 0.250 85 N C -0.241 175.271 175.510 0.003 0.000 1.078 85 N CA 1.257 54.267 53.050 -0.067 0.000 0.804 85 N CB -0.739 37.699 38.487 -0.082 0.000 1.135 85 N HN 0.602 nan 8.380 nan 0.000 0.565 86 R N 0.299 120.803 120.500 0.007 0.000 2.575 86 R HA 0.412 4.670 4.340 -0.138 0.000 0.293 86 R C -2.513 173.782 176.300 -0.009 0.000 0.983 86 R CA -1.496 54.615 56.100 0.019 0.000 0.887 86 R CB 2.237 32.557 30.300 0.034 0.000 1.184 86 R HN -0.099 nan 8.270 nan 0.000 0.445 87 P HA -0.068 nan 4.420 nan 0.000 0.267 87 P C -0.042 177.193 177.300 -0.108 0.000 1.200 87 P CA -0.021 63.044 63.100 -0.058 0.000 0.772 87 P CB 0.665 32.323 31.700 -0.070 0.000 0.855 88 T N -2.060 112.420 114.554 -0.124 0.000 2.766 88 T HA 0.234 4.502 4.350 -0.138 0.000 0.295 88 T C 1.676 176.163 174.700 -0.356 0.000 1.024 88 T CA 0.326 62.327 62.100 -0.165 0.000 1.018 88 T CB -0.270 68.536 68.868 -0.103 0.000 1.002 88 T HN 0.428 nan 8.240 nan 0.000 0.532 89 E N 0.046 120.009 120.200 -0.395 0.000 2.333 89 E HA 0.071 4.339 4.350 -0.138 0.000 0.198 89 E C 2.343 178.633 176.600 -0.515 0.000 1.007 89 E CA 1.384 57.365 56.400 -0.699 0.000 0.845 89 E CB -1.236 28.299 29.700 -0.276 0.000 0.766 89 E HN 0.981 nan 8.360 nan 0.000 0.507 90 A N 0.264 122.922 122.820 -0.270 0.000 2.076 90 A HA 0.055 4.292 4.320 -0.138 0.000 0.220 90 A C 2.329 179.800 177.584 -0.188 0.000 1.160 90 A CA 1.524 53.467 52.037 -0.156 0.000 0.653 90 A CB -0.443 18.509 19.000 -0.080 0.000 0.801 90 A HN 0.606 nan 8.150 nan 0.000 0.455 91 L N -1.086 119.950 121.223 -0.313 0.000 2.042 91 L HA -0.141 4.116 4.340 -0.138 0.000 0.210 91 L C 2.084 178.830 176.870 -0.207 0.000 1.076 91 L CA 2.075 56.748 54.840 -0.279 0.000 0.749 91 L CB -0.720 41.156 42.059 -0.305 0.000 0.893 91 L HN 0.368 nan 8.230 nan 0.000 0.432 92 F N -0.531 119.317 119.950 -0.170 0.000 2.146 92 F HA -0.110 4.334 4.527 -0.138 0.000 0.298 92 F C 2.540 178.249 175.800 -0.153 0.000 1.096 92 F CA 1.394 59.249 58.000 -0.242 0.000 1.275 92 F CB -2.058 36.962 39.000 0.033 0.000 1.008 92 F HN 0.029 nan 8.300 nan 0.000 0.480 93 T N 0.993 115.601 114.554 0.091 0.000 2.833 93 T HA -0.129 4.138 4.350 -0.138 0.000 0.269 93 T C 2.216 176.904 174.700 -0.020 0.000 1.054 93 T CA 1.274 63.405 62.100 0.051 0.000 1.135 93 T CB -0.460 68.430 68.868 0.036 0.000 0.869 93 T HN 0.176 nan 8.240 nan 0.000 0.466 94 I N 0.550 121.067 120.570 -0.088 0.000 2.163 94 I HA -0.097 3.991 4.170 -0.138 0.000 0.240 94 I C 2.205 178.248 176.117 -0.122 0.000 1.081 94 I CA 1.209 62.399 61.300 -0.184 0.000 1.353 94 I CB -0.352 37.475 38.000 -0.289 0.000 1.054 94 I HN 0.174 nan 8.210 nan 0.000 0.407 95 L N 0.293 121.420 121.223 -0.160 0.000 2.191 95 L HA -0.212 4.045 4.340 -0.138 0.000 0.212 95 L C 1.949 178.845 176.870 0.042 0.000 1.103 95 L CA 0.950 55.704 54.840 -0.143 0.000 0.769 95 L CB -0.650 41.056 42.059 -0.589 0.000 0.908 95 L HN 0.258 nan 8.230 nan 0.000 0.438 96 D N -0.044 120.385 120.400 0.049 0.000 2.218 96 D HA -0.198 4.359 4.640 -0.138 0.000 0.204 96 D C 2.141 178.453 176.300 0.021 0.000 0.976 96 D CA 0.982 55.052 54.000 0.117 0.000 0.853 96 D CB -0.091 40.786 40.800 0.129 0.000 0.939 96 D HN 0.420 nan 8.370 nan 0.000 0.481 97 Q N -0.842 118.923 119.800 -0.058 0.000 2.437 97 Q HA -0.110 4.148 4.340 -0.138 0.000 0.210 97 Q C -0.123 175.592 176.000 -0.475 0.000 0.972 97 Q CA 0.628 56.273 55.803 -0.263 0.000 0.903 97 Q CB 0.075 28.590 28.738 -0.373 0.000 0.967 97 Q HN 0.418 nan 8.270 nan 0.000 0.486 98 Y N 0.181 120.457 120.300 -0.039 0.000 2.842 98 Y HA 0.219 4.687 4.550 -0.137 0.000 0.334 98 Y C -1.684 174.199 175.900 -0.028 0.000 1.019 98 Y CA -2.342 55.739 58.100 -0.033 0.000 1.258 98 Y CB 1.055 39.485 38.460 -0.050 0.000 1.106 98 Y HN 0.043 nan 8.280 nan 0.000 0.545 99 P HA 0.060 nan 4.420 nan 0.000 0.249 99 P C 0.999 178.298 177.300 -0.000 0.000 1.229 99 P CA 0.414 63.513 63.100 -0.001 0.000 0.788 99 P CB 0.567 32.252 31.700 -0.024 0.000 1.072 100 G N 0.448 109.268 108.800 0.033 0.000 2.525 100 G HA2 0.052 3.929 3.960 -0.138 0.000 0.276 100 G HA3 0.052 3.929 3.960 -0.138 0.000 0.276 100 G C -0.197 174.706 174.900 0.005 0.000 1.388 100 G CA -0.662 44.449 45.100 0.018 0.000 1.050 100 G HN 0.119 nan 8.290 nan 0.000 0.520 101 N N -0.003 118.699 118.700 0.003 0.000 2.452 101 N HA 0.286 4.943 4.740 -0.138 0.000 0.266 101 N C -0.193 175.321 175.510 0.006 0.000 1.175 101 N CA 0.138 53.188 53.050 0.001 0.000 0.945 101 N CB 0.535 39.022 38.487 0.000 0.000 1.063 101 N HN 0.446 nan 8.380 nan 0.000 0.472 102 I N -0.700 119.873 120.570 0.004 0.000 2.608 102 I HA 0.526 4.614 4.170 -0.138 0.000 0.295 102 I C -0.888 175.218 176.117 -0.019 0.000 1.049 102 I CA -1.039 60.255 61.300 -0.010 0.000 1.063 102 I CB 2.177 40.174 38.000 -0.004 0.000 1.248 102 I HN 0.398 nan 8.210 nan 0.000 0.424 103 E N 5.975 126.149 120.200 -0.043 0.000 2.256 103 E HA 0.709 4.977 4.350 -0.138 0.000 0.267 103 E C -1.452 175.094 176.600 -0.091 0.000 0.892 103 E CA -0.998 55.371 56.400 -0.051 0.000 0.775 103 E CB 2.728 32.406 29.700 -0.037 0.000 1.207 103 E HN 0.540 nan 8.360 nan 0.000 0.420 104 L N 2.175 123.329 121.223 -0.114 0.000 2.305 104 L HA 0.417 4.674 4.340 -0.138 0.000 0.284 104 L C -0.334 176.427 176.870 -0.182 0.000 1.013 104 L CA -1.070 53.675 54.840 -0.159 0.000 0.819 104 L CB 1.095 43.055 42.059 -0.165 0.000 1.227 104 L HN 0.550 nan 8.230 nan 0.000 0.417 105 N N 5.021 123.619 118.700 -0.170 0.000 2.558 105 N HA 0.403 5.061 4.740 -0.138 0.000 0.233 105 N C -0.976 174.404 175.510 -0.217 0.000 1.038 105 N CA -0.212 52.733 53.050 -0.175 0.000 0.934 105 N CB 0.450 38.883 38.487 -0.090 0.000 1.175 105 N HN 0.493 nan 8.380 nan 0.000 0.512 106 I N 3.204 123.599 120.570 -0.291 0.000 2.377 106 I HA 0.248 4.336 4.170 -0.138 0.000 0.293 106 I C 0.179 176.100 176.117 -0.326 0.000 0.987 106 I CA -0.710 60.425 61.300 -0.274 0.000 1.185 106 I CB 1.270 39.090 38.000 -0.299 0.000 1.341 106 I HN 0.273 nan 8.210 nan 0.000 0.455 107 H N 7.070 126.038 119.070 -0.170 0.000 2.481 107 H HA 0.652 5.125 4.556 -0.139 0.000 0.333 107 H C -0.885 174.475 175.328 0.054 0.000 1.066 107 H CA -0.610 55.453 56.048 0.025 0.000 1.209 107 H CB 2.105 31.983 29.762 0.193 0.000 1.445 107 H HN 0.344 nan 8.280 nan 0.000 0.488 108 L N 2.184 123.506 121.223 0.164 0.000 2.393 108 L HA 0.230 4.488 4.340 -0.138 0.000 0.260 108 L C 0.336 177.338 176.870 0.220 0.000 1.002 108 L CA -1.036 53.865 54.840 0.102 0.000 0.818 108 L CB 2.366 44.370 42.059 -0.093 0.000 1.369 108 L HN 0.540 nan 8.230 nan 0.000 0.412 109 N N 1.722 120.548 118.700 0.211 0.000 2.475 109 N HA 0.173 4.830 4.740 -0.138 0.000 0.267 109 N C 0.792 176.418 175.510 0.194 0.000 1.169 109 N CA 0.171 53.372 53.050 0.251 0.000 0.947 109 N CB 1.186 39.851 38.487 0.297 0.000 1.061 109 N HN 0.606 nan 8.380 nan 0.000 0.466 110 I N 3.126 123.814 120.570 0.198 0.000 2.113 110 I HA -0.299 3.789 4.170 -0.138 0.000 0.238 110 I C 2.247 178.402 176.117 0.064 0.000 1.070 110 I CA 1.427 62.820 61.300 0.155 0.000 1.332 110 I CB -0.407 37.731 38.000 0.229 0.000 1.044 110 I HN 0.645 nan 8.210 nan 0.000 0.402 111 A N -0.108 122.711 122.820 -0.002 0.000 1.986 111 A HA -0.224 4.014 4.320 -0.138 0.000 0.220 111 A C 1.851 179.300 177.584 -0.225 0.000 1.171 111 A CA 1.672 53.606 52.037 -0.172 0.000 0.640 111 A CB -0.778 18.039 19.000 -0.305 0.000 0.811 111 A HN 0.533 nan 8.150 nan 0.000 0.451 112 H N -0.538 118.592 119.070 0.100 0.000 2.542 112 H HA 0.135 4.618 4.556 -0.122 0.000 0.283 112 H C 2.036 177.429 175.328 0.108 0.000 1.059 112 H CA 0.699 56.807 56.048 0.100 0.000 1.162 112 H CB -0.001 29.815 29.762 0.091 0.000 1.539 112 H HN 0.695 nan 8.280 nan 0.000 0.543 113 S N 0.244 116.064 115.700 0.201 0.000 2.383 113 S HA -0.137 4.250 4.470 -0.138 0.000 0.229 113 S C 2.171 176.900 174.600 0.216 0.000 1.030 113 S CA 1.112 59.397 58.200 0.142 0.000 1.002 113 S CB -0.831 62.447 63.200 0.130 0.000 0.829 113 S HN 0.096 nan 8.310 nan 0.000 0.467 114 V N 2.079 122.220 119.914 0.378 0.000 2.237 114 V HA -0.173 3.865 4.120 -0.138 0.000 0.245 114 V C 3.106 179.377 176.094 0.296 0.000 1.046 114 V CA 1.992 64.555 62.300 0.438 0.000 1.007 114 V CB -0.840 31.192 31.823 0.348 0.000 0.638 114 V HN 0.456 nan 8.190 nan 0.000 0.445 115 Q N -0.536 119.403 119.800 0.231 0.000 2.084 115 Q HA -0.112 4.146 4.340 -0.138 0.000 0.202 115 Q C 2.281 178.362 176.000 0.134 0.000 0.978 115 Q CA 1.545 57.454 55.803 0.177 0.000 0.844 115 Q CB -0.435 28.402 28.738 0.165 0.000 0.898 115 Q HN 0.566 nan 8.270 nan 0.000 0.426 116 L N -0.092 121.203 121.223 0.119 0.000 2.046 116 L HA -0.131 4.127 4.340 -0.138 0.000 0.208 116 L C 2.374 179.267 176.870 0.038 0.000 1.077 116 L CA 0.871 55.749 54.840 0.064 0.000 0.747 116 L CB -0.255 41.836 42.059 0.054 0.000 0.896 116 L HN 0.171 nan 8.230 nan 0.000 0.432 117 I N -0.733 119.854 120.570 0.029 0.000 3.059 117 I HA -0.195 3.892 4.170 -0.138 0.000 0.270 117 I C 2.680 178.859 176.117 0.103 0.000 1.238 117 I CA 0.311 61.612 61.300 0.002 0.000 1.478 117 I CB -0.136 37.788 38.000 -0.126 0.000 1.097 117 I HN 0.247 nan 8.210 nan 0.000 0.455 118 R N 1.754 122.344 120.500 0.150 0.000 2.179 118 R HA -0.234 4.023 4.340 -0.138 0.000 0.238 118 R C -0.735 175.676 176.300 0.185 0.000 1.119 118 R CA 2.772 58.973 56.100 0.169 0.000 0.915 118 R CB -1.713 28.681 30.300 0.157 0.000 0.870 118 R HN 0.232 nan 8.270 nan 0.000 0.432 119 P HA -0.070 nan 4.420 nan 0.000 0.220 119 P C 1.254 178.810 177.300 0.426 0.000 1.148 119 P CA 1.261 64.585 63.100 0.373 0.000 0.803 119 P CB -0.085 31.773 31.700 0.263 0.000 0.782 120 I N -1.144 119.574 120.570 0.248 0.000 2.179 120 I HA -0.212 3.875 4.170 -0.138 0.000 0.242 120 I C 2.222 178.446 176.117 0.178 0.000 1.088 120 I CA 1.389 62.799 61.300 0.183 0.000 1.357 120 I CB -0.678 37.346 38.000 0.039 0.000 1.051 120 I HN -0.119 nan 8.210 nan 0.000 0.409 121 L N 0.392 121.710 121.223 0.159 0.000 2.291 121 L HA -0.117 4.141 4.340 -0.138 0.000 0.214 121 L C 2.772 179.751 176.870 0.182 0.000 1.120 121 L CA 0.799 55.745 54.840 0.178 0.000 0.799 121 L CB -0.635 41.548 42.059 0.207 0.000 0.925 121 L HN 0.246 nan 8.230 nan 0.000 0.446 122 A N -0.486 122.432 122.820 0.162 0.000 1.873 122 A HA -0.267 3.971 4.320 -0.138 0.000 0.215 122 A C 2.154 179.752 177.584 0.024 0.000 1.186 122 A CA 1.258 53.361 52.037 0.110 0.000 0.616 122 A CB -0.774 18.292 19.000 0.109 0.000 0.823 122 A HN 0.399 nan 8.150 nan 0.000 0.442 123 Y N 0.434 120.645 120.300 -0.148 0.000 2.181 123 Y HA -0.195 4.272 4.550 -0.138 0.000 0.288 123 Y C 2.558 178.452 175.900 -0.011 0.000 1.146 123 Y CA 2.082 60.062 58.100 -0.201 0.000 1.164 123 Y CB -0.281 38.106 38.460 -0.122 0.000 0.982 123 Y HN 0.330 nan 8.280 nan 0.000 0.515 124 R N -0.660 119.908 120.500 0.113 0.000 2.082 124 R HA -0.247 4.010 4.340 -0.138 0.000 0.234 124 R C 2.302 178.622 176.300 0.033 0.000 1.136 124 R CA 2.075 58.225 56.100 0.083 0.000 0.935 124 R CB -1.074 29.312 30.300 0.143 0.000 0.842 124 R HN 0.412 nan 8.270 nan 0.000 0.430 125 F N 1.882 121.803 119.950 -0.050 0.000 2.161 125 F HA -0.194 4.251 4.527 -0.137 0.000 0.300 125 F C 2.242 177.945 175.800 -0.161 0.000 1.089 125 F CA 1.869 59.828 58.000 -0.069 0.000 1.282 125 F CB -0.144 38.833 39.000 -0.039 0.000 1.010 125 F HN -0.011 nan 8.300 nan 0.000 0.485 126 K N -0.958 119.284 120.400 -0.263 0.000 2.439 126 K HA -0.099 4.139 4.320 -0.138 0.000 0.197 126 K C -0.376 175.738 176.600 -0.809 0.000 1.041 126 K CA 0.972 56.929 56.287 -0.550 0.000 0.970 126 K CB -0.218 31.927 32.500 -0.592 0.000 0.773 126 K HN 0.446 nan 8.250 nan 0.000 0.479 127 H N -0.417 118.432 119.070 -0.367 0.000 2.597 127 H HA 0.152 4.625 4.556 -0.138 0.000 0.225 127 H C 0.319 175.516 175.328 -0.218 0.000 1.422 127 H CA -0.329 55.524 56.048 -0.325 0.000 1.335 127 H CB 0.597 30.090 29.762 -0.449 0.000 1.783 127 H HN -0.018 nan 8.280 nan 0.000 0.513 128 L N 0.687 121.832 121.223 -0.129 0.000 2.201 128 L HA -0.145 4.112 4.340 -0.138 0.000 0.212 128 L C 2.111 178.955 176.870 -0.044 0.000 1.105 128 L CA 1.153 55.942 54.840 -0.084 0.000 0.775 128 L CB -0.074 41.903 42.059 -0.137 0.000 0.913 128 L HN 0.652 nan 8.230 nan 0.000 0.440 129 D N 1.179 121.549 120.400 -0.050 0.000 2.182 129 D HA -0.264 4.293 4.640 -0.138 0.000 0.201 129 D C 1.732 178.020 176.300 -0.019 0.000 0.986 129 D CA 1.647 55.627 54.000 -0.032 0.000 0.847 129 D CB -0.054 40.726 40.800 -0.033 0.000 0.942 129 D HN 0.520 nan 8.370 nan 0.000 0.467 130 R N -0.734 119.755 120.500 -0.018 0.000 2.556 130 R HA 0.347 4.605 4.340 -0.138 0.000 0.276 130 R C -0.231 176.065 176.300 -0.006 0.000 0.931 130 R CA -0.308 55.780 56.100 -0.020 0.000 1.061 130 R CB 0.680 30.953 30.300 -0.045 0.000 1.432 130 R HN -0.039 nan 8.270 nan 0.000 0.547 131 V N 2.336 122.254 119.914 0.007 0.000 2.417 131 V HA 0.538 4.575 4.120 -0.138 0.000 0.291 131 V C -0.297 175.820 176.094 0.038 0.000 1.024 131 V CA -0.590 61.731 62.300 0.034 0.000 0.861 131 V CB 1.544 33.413 31.823 0.077 0.000 0.985 131 V HN 0.443 nan 8.190 nan 0.000 0.436 132 S N 4.974 120.689 115.700 0.025 0.000 2.627 132 S HA 0.743 5.130 4.470 -0.138 0.000 0.283 132 S C -1.028 173.556 174.600 -0.027 0.000 1.127 132 S CA -0.927 57.289 58.200 0.027 0.000 0.863 132 S CB 2.160 65.381 63.200 0.035 0.000 1.121 132 S HN 0.379 nan 8.310 nan 0.000 0.479 133 I N 2.283 122.821 120.570 -0.053 0.000 2.307 133 I HA 0.307 4.395 4.170 -0.138 0.000 0.289 133 I C 1.491 177.539 176.117 -0.115 0.000 1.021 133 I CA -0.151 61.022 61.300 -0.211 0.000 1.224 133 I CB 0.922 38.544 38.000 -0.630 0.000 1.376 133 I HN 0.970 nan 8.210 nan 0.000 0.470 134 Q N 5.951 125.679 119.800 -0.120 0.000 2.046 134 Q HA -0.098 4.159 4.340 -0.138 0.000 0.200 134 Q C -0.093 175.859 176.000 -0.081 0.000 0.975 134 Q CA 1.447 57.205 55.803 -0.075 0.000 0.836 134 Q CB 0.588 29.280 28.738 -0.077 0.000 0.896 134 Q HN 0.821 nan 8.270 nan 0.000 0.428 135 Q N -1.625 118.082 119.800 -0.155 0.000 2.848 135 Q HA 0.434 4.691 4.340 -0.138 0.000 0.288 135 Q C -1.733 174.104 176.000 -0.272 0.000 0.907 135 Q CA -0.643 55.065 55.803 -0.158 0.000 0.792 135 Q CB 0.543 29.201 28.738 -0.134 0.000 1.534 135 Q HN 0.098 nan 8.270 nan 0.000 0.419 136 L N 1.108 122.164 121.223 -0.279 0.000 2.362 136 L HA 0.658 4.915 4.340 -0.138 0.000 0.271 136 L C -0.867 175.741 176.870 -0.436 0.000 1.002 136 L CA -0.974 53.631 54.840 -0.392 0.000 0.818 136 L CB 2.121 43.937 42.059 -0.405 0.000 1.298 136 L HN 0.614 nan 8.230 nan 0.000 0.420 137 N N 3.110 121.491 118.700 -0.531 0.000 2.399 137 N HA 0.621 5.278 4.740 -0.138 0.000 0.284 137 N C -1.520 173.641 175.510 -0.582 0.000 1.025 137 N CA -0.433 52.290 53.050 -0.544 0.000 0.885 137 N CB 2.615 40.763 38.487 -0.564 0.000 1.339 137 N HN 0.318 nan 8.380 nan 0.000 0.487 138 L N 3.057 123.893 121.223 -0.645 0.000 2.362 138 L HA 0.551 4.808 4.340 -0.138 0.000 0.275 138 L C -1.087 175.572 176.870 -0.353 0.000 0.998 138 L CA -0.668 53.917 54.840 -0.424 0.000 0.820 138 L CB 1.129 42.959 42.059 -0.383 0.000 1.270 138 L HN 0.397 nan 8.230 nan 0.000 0.415 139 Y N -0.224 120.176 120.300 0.167 0.000 2.462 139 Y HA 0.422 4.886 4.550 -0.143 0.000 0.346 139 Y C -0.110 175.951 175.900 0.268 0.000 0.976 139 Y CA -1.302 56.928 58.100 0.217 0.000 1.044 139 Y CB 1.383 39.904 38.460 0.101 0.000 1.230 139 Y HN 0.473 nan 8.280 nan 0.000 0.455 140 D N 2.262 122.960 120.400 0.496 0.000 2.488 140 D HA -0.115 4.442 4.640 -0.138 0.000 0.238 140 D C 0.790 177.306 176.300 0.361 0.000 1.138 140 D CA 0.582 54.854 54.000 0.453 0.000 0.873 140 D CB 0.965 42.110 40.800 0.576 0.000 1.183 140 D HN 0.759 nan 8.370 nan 0.000 0.458 141 D N 1.726 122.301 120.400 0.291 0.000 2.097 141 D HA -0.116 4.441 4.640 -0.138 0.000 0.195 141 D C 0.951 177.403 176.300 0.255 0.000 0.989 141 D CA 1.493 55.643 54.000 0.249 0.000 0.827 141 D CB 0.565 41.474 40.800 0.182 0.000 0.966 141 D HN 0.623 nan 8.370 nan 0.000 0.456 142 G N -0.814 108.152 108.800 0.278 0.000 2.591 142 G HA2 -0.060 3.817 3.960 -0.138 0.000 0.104 142 G HA3 -0.060 3.817 3.960 -0.138 0.000 0.104 142 G C 0.676 175.726 174.900 0.250 0.000 1.097 142 G CA 0.658 45.935 45.100 0.296 0.000 1.076 142 G HN 0.183 nan 8.290 nan 0.000 0.485 143 S N 0.205 115.886 115.700 -0.032 0.000 2.419 143 S HA -0.153 4.234 4.470 -0.138 0.000 0.233 143 S C 2.459 176.904 174.600 -0.259 0.000 1.016 143 S CA 2.045 59.898 58.200 -0.578 0.000 0.974 143 S CB -0.463 62.410 63.200 -0.546 0.000 0.786 143 S HN 0.811 nan 8.310 nan 0.000 0.492 144 M N 1.486 121.044 119.600 -0.070 0.000 2.082 144 M HA -0.237 4.160 4.480 -0.138 0.000 0.258 144 M C 1.936 178.196 176.300 -0.067 0.000 1.069 144 M CA 2.297 57.573 55.300 -0.040 0.000 1.102 144 M CB -0.368 32.229 32.600 -0.005 0.000 1.336 144 M HN 0.233 nan 8.290 nan 0.000 0.404 145 E N -0.281 119.881 120.200 -0.065 0.000 2.085 145 E HA -0.204 4.064 4.350 -0.138 0.000 0.194 145 E C 1.575 177.950 176.600 -0.375 0.000 0.994 145 E CA 2.249 58.537 56.400 -0.186 0.000 0.801 145 E CB -0.457 29.112 29.700 -0.219 0.000 0.743 145 E HN 0.734 nan 8.360 nan 0.000 0.453 146 Y N -0.829 119.299 120.300 -0.286 0.000 2.286 146 Y HA -0.091 4.295 4.550 -0.273 0.000 0.293 146 Y C 2.243 177.926 175.900 -0.361 0.000 1.124 146 Y CA 0.479 58.248 58.100 -0.553 0.000 1.178 146 Y CB -0.390 37.610 38.460 -0.767 0.000 1.010 146 Y HN -0.107 nan 8.280 nan 0.000 0.536 147 V N 0.217 120.049 119.914 -0.136 0.000 2.490 147 V HA -0.261 3.776 4.120 -0.138 0.000 0.250 147 V C 1.615 177.688 176.094 -0.034 0.000 1.061 147 V CA 2.015 64.276 62.300 -0.065 0.000 1.064 147 V CB -0.459 31.340 31.823 -0.041 0.000 0.670 147 V HN 0.381 nan 8.190 nan 0.000 0.461 148 D N 0.044 120.415 120.400 -0.048 0.000 2.103 148 D HA -0.069 4.488 4.640 -0.138 0.000 0.199 148 D C 2.107 178.417 176.300 0.017 0.000 0.978 148 D CA 1.079 55.070 54.000 -0.016 0.000 0.829 148 D CB -0.198 40.590 40.800 -0.020 0.000 0.981 148 D HN 0.327 nan 8.370 nan 0.000 0.464 149 L N 1.048 122.279 121.223 0.013 0.000 2.201 149 L HA -0.115 4.142 4.340 -0.138 0.000 0.212 149 L C 2.289 179.326 176.870 0.278 0.000 1.105 149 L CA 0.799 55.710 54.840 0.119 0.000 0.775 149 L CB -0.170 41.914 42.059 0.042 0.000 0.913 149 L HN -0.074 nan 8.230 nan 0.000 0.440 150 E N 0.620 120.943 120.200 0.204 0.000 2.118 150 E HA -0.227 4.040 4.350 -0.138 0.000 0.195 150 E C 2.023 178.583 176.600 -0.066 0.000 0.992 150 E CA 1.152 57.613 56.400 0.101 0.000 0.804 150 E CB -0.113 29.630 29.700 0.071 0.000 0.741 150 E HN 0.507 nan 8.360 nan 0.000 0.458 151 K N 0.615 121.003 120.400 -0.020 0.000 2.362 151 K HA -0.085 4.152 4.320 -0.138 0.000 0.200 151 K C 1.498 178.065 176.600 -0.055 0.000 1.046 151 K CA 0.598 56.858 56.287 -0.045 0.000 0.952 151 K CB 0.155 32.646 32.500 -0.015 0.000 0.753 151 K HN -0.003 nan 8.250 nan 0.000 0.466 152 E N 1.080 121.273 120.200 -0.012 0.000 2.478 152 E HA -0.019 4.248 4.350 -0.138 0.000 0.194 152 E C 0.050 176.604 176.600 -0.077 0.000 1.045 152 E CA 0.191 56.613 56.400 0.035 0.000 0.868 152 E CB 0.058 29.858 29.700 0.166 0.000 0.885 152 E HN 0.346 nan 8.360 nan 0.000 0.505 153 E N 1.095 120.997 120.200 -0.496 0.000 2.413 153 E HA -0.053 4.214 4.350 -0.138 0.000 0.263 153 E C -0.202 176.197 176.600 -0.336 0.000 1.015 153 E CA 0.465 56.343 56.400 -0.870 0.000 0.916 153 E CB 0.129 29.127 29.700 -1.170 0.000 0.947 153 E HN 0.127 nan 8.360 nan 0.000 0.440 154 N N 1.075 119.649 118.700 -0.211 0.000 2.980 154 N HA -0.172 4.485 4.740 -0.138 0.000 0.213 154 N C -0.979 174.506 175.510 -0.042 0.000 0.892 154 N CA 0.678 53.669 53.050 -0.099 0.000 1.025 154 N CB -0.608 37.816 38.487 -0.106 0.000 1.030 154 N HN 0.394 nan 8.380 nan 0.000 0.585 155 K N 1.204 121.594 120.400 -0.016 0.000 2.118 155 K HA 0.175 4.413 4.320 -0.138 0.000 0.264 155 K C -0.422 176.199 176.600 0.034 0.000 1.000 155 K CA -0.582 55.713 56.287 0.012 0.000 0.929 155 K CB 0.696 33.207 32.500 0.019 0.000 1.021 155 K HN 0.010 nan 8.250 nan 0.000 0.463 156 D N 3.349 123.758 120.400 0.015 0.000 2.383 156 D HA 0.013 4.570 4.640 -0.138 0.000 0.245 156 D C 0.988 177.289 176.300 0.002 0.000 1.263 156 D CA -0.130 53.876 54.000 0.010 0.000 0.936 156 D CB 0.400 41.200 40.800 -0.001 0.000 1.053 156 D HN 0.356 nan 8.370 nan 0.000 0.507 157 I N 2.373 122.948 120.570 0.008 0.000 2.315 157 I HA -0.220 3.867 4.170 -0.138 0.000 0.248 157 I C 2.334 178.410 176.117 -0.068 0.000 1.117 157 I CA 0.565 61.850 61.300 -0.024 0.000 1.404 157 I CB -1.244 36.734 38.000 -0.036 0.000 1.071 157 I HN 0.343 nan 8.210 nan 0.000 0.419 158 S N 1.264 116.931 115.700 -0.055 0.000 2.359 158 S HA -0.233 4.154 4.470 -0.138 0.000 0.223 158 S C 2.297 176.855 174.600 -0.071 0.000 1.039 158 S CA 1.974 60.135 58.200 -0.065 0.000 1.042 158 S CB -0.237 62.943 63.200 -0.032 0.000 0.915 158 S HN 0.486 nan 8.310 nan 0.000 0.439 159 A N 1.700 124.493 122.820 -0.045 0.000 1.908 159 A HA -0.118 4.119 4.320 -0.138 0.000 0.218 159 A C 2.126 179.681 177.584 -0.048 0.000 1.181 159 A CA 1.768 53.782 52.037 -0.038 0.000 0.627 159 A CB -0.765 18.223 19.000 -0.021 0.000 0.818 159 A HN 0.653 nan 8.150 nan 0.000 0.445 160 E N -0.089 120.080 120.200 -0.051 0.000 2.077 160 E HA -0.165 4.102 4.350 -0.138 0.000 0.193 160 E C 2.010 178.553 176.600 -0.095 0.000 0.989 160 E CA 1.169 57.538 56.400 -0.053 0.000 0.800 160 E CB -0.468 29.209 29.700 -0.038 0.000 0.746 160 E HN 0.736 nan 8.360 nan 0.000 0.452 161 I N 1.353 121.826 120.570 -0.162 0.000 2.142 161 I HA -0.305 3.782 4.170 -0.138 0.000 0.240 161 I C 2.445 178.425 176.117 -0.228 0.000 1.078 161 I CA 1.407 62.532 61.300 -0.291 0.000 1.343 161 I CB -0.203 37.493 38.000 -0.507 0.000 1.046 161 I HN 0.031 nan 8.210 nan 0.000 0.405 162 K N 0.030 120.337 120.400 -0.156 0.000 2.032 162 K HA -0.286 3.952 4.320 -0.138 0.000 0.209 162 K C 2.162 178.733 176.600 -0.048 0.000 1.048 162 K CA 1.629 57.864 56.287 -0.086 0.000 0.927 162 K CB -0.291 32.178 32.500 -0.052 0.000 0.712 162 K HN 0.163 nan 8.250 nan 0.000 0.441 163 Q N 0.959 120.736 119.800 -0.038 0.000 2.135 163 Q HA -0.131 4.126 4.340 -0.138 0.000 0.204 163 Q C 1.824 177.839 176.000 0.025 0.000 0.981 163 Q CA 1.983 57.782 55.803 -0.007 0.000 0.856 163 Q CB -0.237 28.501 28.738 -0.001 0.000 0.902 163 Q HN 0.336 nan 8.270 nan 0.000 0.425 164 A N -0.096 122.733 122.820 0.015 0.000 1.898 164 A HA -0.127 4.111 4.320 -0.138 0.000 0.214 164 A C 1.974 179.602 177.584 0.074 0.000 1.183 164 A CA 1.263 53.349 52.037 0.081 0.000 0.622 164 A CB -0.528 18.434 19.000 -0.064 0.000 0.824 164 A HN 0.498 nan 8.150 nan 0.000 0.444 165 E N -0.259 119.931 120.200 -0.017 0.000 2.049 165 E HA -0.261 4.007 4.350 -0.138 0.000 0.198 165 E C 2.088 178.700 176.600 0.021 0.000 1.007 165 E CA 1.685 58.088 56.400 0.005 0.000 0.809 165 E CB -0.145 29.558 29.700 0.005 0.000 0.749 165 E HN 0.585 nan 8.360 nan 0.000 0.450 166 K N 0.511 120.917 120.400 0.010 0.000 2.074 166 K HA -0.255 3.982 4.320 -0.138 0.000 0.209 166 K C 2.217 178.812 176.600 -0.008 0.000 1.048 166 K CA 1.757 58.045 56.287 0.001 0.000 0.926 166 K CB 0.034 32.530 32.500 -0.006 0.000 0.713 166 K HN 0.110 nan 8.250 nan 0.000 0.444 167 Q N -0.019 119.784 119.800 0.004 0.000 2.123 167 Q HA -0.134 4.124 4.340 -0.138 0.000 0.199 167 Q C 2.080 178.021 176.000 -0.099 0.000 0.966 167 Q CA 0.968 56.723 55.803 -0.080 0.000 0.845 167 Q CB -0.047 28.615 28.738 -0.127 0.000 0.907 167 Q HN 0.215 nan 8.270 nan 0.000 0.439 168 L N 0.434 121.709 121.223 0.087 0.000 2.042 168 L HA -0.186 4.071 4.340 -0.138 0.000 0.210 168 L C 2.125 179.010 176.870 0.026 0.000 1.076 168 L CA 1.765 56.670 54.840 0.109 0.000 0.749 168 L CB -0.712 41.418 42.059 0.119 0.000 0.893 168 L HN 0.018 nan 8.230 nan 0.000 0.432 169 S N -0.829 114.873 115.700 0.004 0.000 2.368 169 S HA -0.331 4.057 4.470 -0.138 0.000 0.226 169 S C 2.106 176.700 174.600 -0.011 0.000 1.044 169 S CA 1.732 59.927 58.200 -0.008 0.000 1.062 169 S CB -1.034 62.162 63.200 -0.007 0.000 0.931 169 S HN 0.865 nan 8.310 nan 0.000 0.440 170 H N -2.059 116.990 119.070 -0.035 0.000 2.556 170 H HA 0.277 4.751 4.556 -0.138 0.000 0.268 170 H C 1.750 177.031 175.328 -0.078 0.000 0.996 170 H CA 1.367 57.384 56.048 -0.051 0.000 1.157 170 H CB -1.181 28.540 29.762 -0.068 0.000 1.355 170 H HN 0.735 nan 8.280 nan 0.000 0.597 171 Y N 0.525 120.785 120.300 -0.068 0.000 2.524 171 Y HA 0.422 4.889 4.550 -0.138 0.000 0.270 171 Y C 2.081 177.974 175.900 -0.013 0.000 1.094 171 Y CA 0.243 58.294 58.100 -0.082 0.000 1.276 171 Y CB -0.121 38.281 38.460 -0.096 0.000 1.130 171 Y HN 0.575 nan 8.280 nan 0.000 0.536 172 L N -0.924 120.340 121.223 0.068 0.000 2.715 172 L HA 0.352 4.609 4.340 -0.138 0.000 0.238 172 L C 0.668 177.623 176.870 0.140 0.000 1.212 172 L CA 0.443 55.371 54.840 0.146 0.000 1.017 172 L CB -0.392 41.813 42.059 0.244 0.000 1.269 172 L HN 0.319 nan 8.230 nan 0.000 0.452 173 L N -0.193 121.028 121.223 -0.004 0.000 2.731 173 L HA 0.115 4.372 4.340 -0.138 0.000 0.240 173 L C 1.521 177.939 176.870 -0.753 0.000 1.120 173 L CA 0.796 55.565 54.840 -0.119 0.000 0.913 173 L CB 0.226 42.296 42.059 0.018 0.000 1.213 173 L HN 0.664 nan 8.230 nan 0.000 0.515 174 T N -4.614 109.671 114.554 -0.448 0.000 6.885 174 T HA -0.249 4.019 4.350 -0.138 0.000 0.286 174 T C 1.231 175.755 174.700 -0.293 0.000 2.119 174 T CA 0.748 62.616 62.100 -0.386 0.000 3.358 174 T CB -2.417 66.177 68.868 -0.456 0.000 1.764 174 T HN 0.453 nan 8.240 nan 0.000 1.202 175 G N 0.651 109.301 108.800 -0.249 0.000 2.740 175 G HA2 0.209 4.086 3.960 -0.138 0.000 0.208 175 G HA3 0.209 4.086 3.960 -0.138 0.000 0.208 175 G C 0.341 175.144 174.900 -0.162 0.000 1.148 175 G CA 0.451 45.453 45.100 -0.165 0.000 0.795 175 G HN 0.668 nan 8.290 nan 0.000 0.526 176 K N 0.230 120.515 120.400 -0.192 0.000 2.535 176 K HA 0.448 4.686 4.320 -0.138 0.000 0.250 176 K C -1.007 175.458 176.600 -0.224 0.000 0.948 176 K CA -0.492 55.647 56.287 -0.247 0.000 0.796 176 K CB 2.099 34.380 32.500 -0.365 0.000 1.216 176 K HN 0.031 nan 8.250 nan 0.000 0.432 177 I N 2.310 122.761 120.570 -0.198 0.000 2.854 177 I HA 0.159 4.247 4.170 -0.138 0.000 0.280 177 I C -0.551 175.479 176.117 -0.146 0.000 1.482 177 I CA -0.700 60.495 61.300 -0.175 0.000 0.884 177 I CB 1.044 39.038 38.000 -0.009 0.000 1.600 177 I HN 0.248 nan 8.210 nan 0.000 0.585 178 K N 3.697 123.940 120.400 -0.261 0.000 2.827 178 K HA 0.439 4.676 4.320 -0.138 0.000 0.186 178 K C -1.248 175.230 176.600 -0.203 0.000 1.093 178 K CA -0.314 55.885 56.287 -0.146 0.000 0.993 178 K CB 0.300 32.743 32.500 -0.094 0.000 1.199 178 K HN 0.057 nan 8.250 nan 0.000 0.598 179 F N 2.025 121.971 119.950 -0.007 0.000 2.504 179 F HA 0.106 4.556 4.527 -0.129 0.000 0.369 179 F C 1.211 177.003 175.800 -0.014 0.000 1.082 179 F CA 0.076 58.064 58.000 -0.020 0.000 1.216 179 F CB 0.899 39.883 39.000 -0.026 0.000 1.108 179 F HN 0.484 nan 8.300 nan 0.000 0.554 180 D N 0.754 121.254 120.400 0.167 0.000 2.219 180 D HA -0.151 4.406 4.640 -0.138 0.000 0.205 180 D C 0.613 176.965 176.300 0.087 0.000 0.970 180 D CA 1.433 55.488 54.000 0.092 0.000 0.851 180 D CB 0.003 40.837 40.800 0.057 0.000 0.943 180 D HN 0.246 nan 8.370 nan 0.000 0.488 181 N N -0.693 118.069 118.700 0.104 0.000 2.648 181 N HA 0.137 4.794 4.740 -0.138 0.000 0.261 181 N C -2.295 173.213 175.510 -0.003 0.000 1.138 181 N CA -1.570 51.506 53.050 0.044 0.000 0.804 181 N CB 1.792 40.288 38.487 0.015 0.000 1.237 181 N HN -0.245 nan 8.380 nan 0.000 0.532 182 P HA -0.047 nan 4.420 nan 0.000 0.218 182 P C 1.103 178.345 177.300 -0.096 0.000 1.148 182 P CA 1.279 64.356 63.100 -0.037 0.000 0.822 182 P CB 0.475 32.199 31.700 0.040 0.000 0.784 183 T N -0.278 114.257 114.554 -0.032 0.000 2.737 183 T HA -0.061 4.206 4.350 -0.138 0.000 0.265 183 T C 1.707 176.442 174.700 0.059 0.000 1.038 183 T CA 0.922 63.030 62.100 0.013 0.000 1.144 183 T CB -0.597 68.301 68.868 0.050 0.000 0.866 183 T HN -0.028 nan 8.240 nan 0.000 0.434 184 I N 1.738 122.324 120.570 0.026 0.000 2.439 184 I HA -0.023 4.065 4.170 -0.138 0.000 0.251 184 I C 2.895 178.951 176.117 -0.102 0.000 1.139 184 I CA 0.680 62.012 61.300 0.053 0.000 1.438 184 I CB -1.546 36.442 38.000 -0.018 0.000 1.085 184 I HN 0.167 nan 8.210 nan 0.000 0.427 185 A N 1.072 123.684 122.820 -0.346 0.000 2.032 185 A HA -0.230 4.007 4.320 -0.138 0.000 0.221 185 A C 2.341 179.456 177.584 -0.783 0.000 1.165 185 A CA 1.389 52.952 52.037 -0.789 0.000 0.645 185 A CB -0.678 17.375 19.000 -1.578 0.000 0.807 185 A HN 0.375 nan 8.150 nan 0.000 0.453 186 R N -2.246 117.972 120.500 -0.471 0.000 2.241 186 R HA -0.116 4.141 4.340 -0.138 0.000 0.224 186 R C 0.322 176.387 176.300 -0.392 0.000 1.101 186 R CA 1.336 57.209 56.100 -0.378 0.000 0.995 186 R CB -0.235 29.744 30.300 -0.536 0.000 0.870 186 R HN 0.724 nan 8.270 nan 0.000 0.463 187 Y N -1.491 118.745 120.300 -0.107 0.000 2.641 187 Y HA 0.147 4.599 4.550 -0.163 0.000 0.248 187 Y C 0.996 176.925 175.900 0.049 0.000 1.170 187 Y CA -0.584 57.521 58.100 0.007 0.000 1.201 187 Y CB 1.028 39.457 38.460 -0.052 0.000 1.232 187 Y HN -0.133 nan 8.280 nan 0.000 0.537 188 V N -5.328 114.525 119.914 -0.101 0.000 3.214 188 V HA 0.137 4.174 4.120 -0.138 0.000 0.330 188 V C 0.928 177.041 176.094 0.032 0.000 1.403 188 V CA -0.576 61.747 62.300 0.039 0.000 1.143 188 V CB -0.888 30.859 31.823 -0.126 0.000 1.098 188 V HN 0.371 nan 8.190 nan 0.000 0.463 189 W N 1.886 123.359 121.300 0.289 0.000 2.350 189 W HA -0.182 4.390 4.660 -0.146 0.000 0.289 189 W C 2.738 179.342 176.519 0.141 0.000 1.215 189 W CA 1.735 59.212 57.345 0.221 0.000 1.236 189 W CB -0.268 29.337 29.460 0.242 0.000 1.130 189 W HN 0.476 nan 8.180 nan 0.000 0.541 190 Q N 1.008 121.027 119.800 0.365 0.000 2.197 190 Q HA -0.251 4.006 4.340 -0.138 0.000 0.207 190 Q C 1.891 177.936 176.000 0.075 0.000 0.984 190 Q CA 2.186 58.097 55.803 0.180 0.000 0.869 190 Q CB -1.081 27.709 28.738 0.086 0.000 0.906 190 Q HN 0.322 nan 8.270 nan 0.000 0.426 191 S N -0.503 115.250 115.700 0.089 0.000 2.500 191 S HA 0.110 4.498 4.470 -0.138 0.000 0.239 191 S C 1.580 176.134 174.600 -0.077 0.000 0.989 191 S CA 0.672 58.893 58.200 0.034 0.000 0.951 191 S CB 0.220 63.468 63.200 0.080 0.000 0.759 191 S HN 0.568 nan 8.310 nan 0.000 0.523 192 A N -0.451 122.246 122.820 -0.205 0.000 2.048 192 A HA 0.663 4.901 4.320 -0.138 0.000 0.197 192 A C 0.063 177.296 177.584 -0.585 0.000 1.486 192 A CA -0.155 51.559 52.037 -0.539 0.000 1.029 192 A CB 0.497 18.916 19.000 -0.967 0.000 1.101 192 A HN 0.396 nan 8.150 nan 0.000 0.470 193 F N -0.520 119.508 119.950 0.130 0.000 2.603 193 F HA 0.597 5.040 4.527 -0.140 0.000 0.317 193 F C -2.851 172.971 175.800 0.038 0.000 1.066 193 F CA -3.332 54.711 58.000 0.070 0.000 0.941 193 F CB 0.778 39.810 39.000 0.053 0.000 1.291 193 F HN -0.227 nan 8.300 nan 0.000 0.472 194 P HA 0.303 nan 4.420 nan 0.000 0.271 194 P C -1.060 176.259 177.300 0.031 0.000 1.226 194 P CA -0.181 62.964 63.100 0.075 0.000 0.765 194 P CB 0.721 32.439 31.700 0.029 0.000 0.835 195 V N 0.203 120.113 119.914 -0.006 0.000 3.007 195 V HA 0.831 4.868 4.120 -0.138 0.000 0.311 195 V C -0.850 175.137 176.094 -0.177 0.000 1.120 195 V CA -1.272 60.958 62.300 -0.117 0.000 0.980 195 V CB 2.559 34.330 31.823 -0.087 0.000 1.033 195 V HN 0.242 nan 8.190 nan 0.000 0.429 196 K N 2.489 122.692 120.400 -0.328 0.000 2.471 196 K HA 0.617 4.854 4.320 -0.138 0.000 0.252 196 K C -1.876 174.368 176.600 -0.593 0.000 0.938 196 K CA -0.505 55.560 56.287 -0.371 0.000 0.796 196 K CB 1.398 33.704 32.500 -0.323 0.000 1.161 196 K HN 0.766 nan 8.250 nan 0.000 0.425 197 Y N 2.691 122.691 120.300 -0.499 0.000 2.334 197 Y HA 0.371 4.837 4.550 -0.139 0.000 0.328 197 Y C 0.256 175.645 175.900 -0.853 0.000 1.130 197 Y CA -0.383 57.359 58.100 -0.596 0.000 1.163 197 Y CB 1.427 39.434 38.460 -0.755 0.000 1.207 197 Y HN 0.437 nan 8.280 nan 0.000 0.471 198 H N 4.163 123.074 119.070 -0.266 0.000 2.792 198 H HA 0.241 4.712 4.556 -0.141 0.000 0.298 198 H C -1.350 174.086 175.328 0.180 0.000 1.042 198 H CA -0.687 55.304 56.048 -0.095 0.000 1.300 198 H CB 0.548 30.291 29.762 -0.031 0.000 1.431 198 H HN 0.432 nan 8.280 nan 0.000 0.496 199 F N 2.645 122.746 119.950 0.252 0.000 2.410 199 F HA 0.038 4.502 4.527 -0.105 0.000 0.349 199 F C 1.294 177.298 175.800 0.339 0.000 1.117 199 F CA -1.002 57.192 58.000 0.324 0.000 1.104 199 F CB 0.994 40.124 39.000 0.218 0.000 1.122 199 F HN 0.386 nan 8.300 nan 0.000 0.483 200 L N 1.838 123.441 121.223 0.633 0.000 2.013 200 L HA -0.162 4.095 4.340 -0.138 0.000 0.212 200 L C 1.146 178.187 176.870 0.284 0.000 1.073 200 L CA 1.779 56.881 54.840 0.438 0.000 0.753 200 L CB -0.541 41.799 42.059 0.468 0.000 0.890 200 L HN 0.527 nan 8.230 nan 0.000 0.432 201 S N -2.262 113.606 115.700 0.281 0.000 2.718 201 S HA 0.245 4.633 4.470 -0.138 0.000 0.294 201 S C 1.087 175.967 174.600 0.468 0.000 1.157 201 S CA 0.028 58.343 58.200 0.190 0.000 1.121 201 S CB 0.683 63.793 63.200 -0.149 0.000 1.015 201 S HN 0.492 nan 8.310 nan 0.000 0.479 202 T N 1.196 116.009 114.554 0.431 0.000 2.995 202 T HA -0.050 4.217 4.350 -0.138 0.000 0.269 202 T C 1.048 175.966 174.700 0.363 0.000 1.091 202 T CA 0.996 63.370 62.100 0.457 0.000 1.128 202 T CB -0.310 68.832 68.868 0.456 0.000 0.891 202 T HN 0.470 nan 8.240 nan 0.000 0.492 203 D N 0.396 120.960 120.400 0.273 0.000 2.144 203 D HA -0.066 4.491 4.640 -0.138 0.000 0.199 203 D C 1.517 177.929 176.300 0.186 0.000 0.984 203 D CA 0.905 55.020 54.000 0.193 0.000 0.834 203 D CB -0.467 40.414 40.800 0.135 0.000 0.955 203 D HN 0.526 nan 8.370 nan 0.000 0.465 204 Y N 0.208 120.573 120.300 0.109 0.000 2.114 204 Y HA -0.220 4.326 4.550 -0.006 0.000 0.284 204 Y C 1.990 177.827 175.900 -0.104 0.000 1.143 204 Y CA 1.532 59.648 58.100 0.026 0.000 1.135 204 Y CB -0.597 37.912 38.460 0.082 0.000 0.980 204 Y HN -0.110 nan 8.280 nan 0.000 0.499 205 F N 0.494 120.397 119.950 -0.078 0.000 2.293 205 F HA -0.134 4.326 4.527 -0.112 0.000 0.300 205 F C 2.206 177.875 175.800 -0.218 0.000 1.086 205 F CA 1.743 59.566 58.000 -0.295 0.000 1.375 205 F CB -0.249 38.525 39.000 -0.377 0.000 1.045 205 F HN 0.128 nan 8.300 nan 0.000 0.516 206 E N -0.358 119.900 120.200 0.097 0.000 2.250 206 E HA -0.061 4.207 4.350 -0.138 0.000 0.192 206 E C 1.770 178.366 176.600 -0.006 0.000 0.986 206 E CA 0.606 57.053 56.400 0.078 0.000 0.849 206 E CB 0.078 29.868 29.700 0.149 0.000 0.797 206 E HN 0.360 nan 8.360 nan 0.000 0.482 207 K N 0.150 120.519 120.400 -0.053 0.000 2.365 207 K HA 0.247 4.484 4.320 -0.138 0.000 0.195 207 K C 0.458 176.980 176.600 -0.130 0.000 1.079 207 K CA 0.074 56.325 56.287 -0.060 0.000 0.979 207 K CB 0.887 33.382 32.500 -0.008 0.000 0.929 207 K HN -0.097 nan 8.250 nan 0.000 0.523 208 A N 2.076 124.718 122.820 -0.297 0.000 2.473 208 A HA 0.231 4.468 4.320 -0.138 0.000 0.282 208 A C 1.251 178.657 177.584 -0.297 0.000 1.163 208 A CA 0.622 52.455 52.037 -0.340 0.000 0.827 208 A CB -0.152 18.392 19.000 -0.760 0.000 1.098 208 A HN 0.416 nan 8.150 nan 0.000 0.515 209 E N 3.188 123.335 120.200 -0.089 0.000 2.077 209 E HA -0.219 4.048 4.350 -0.138 0.000 0.193 209 E C 1.440 178.001 176.600 -0.064 0.000 0.989 209 E CA 1.782 58.149 56.400 -0.055 0.000 0.800 209 E CB -1.128 28.578 29.700 0.012 0.000 0.746 209 E HN 1.423 nan 8.360 nan 0.000 0.452 210 F N -0.343 119.537 119.950 -0.117 0.000 2.333 210 F HA 0.117 4.541 4.527 -0.171 0.000 0.300 210 F C 1.887 177.611 175.800 -0.125 0.000 1.083 210 F CA 0.982 58.918 58.000 -0.107 0.000 1.395 210 F CB -0.062 38.876 39.000 -0.102 0.000 1.056 210 F HN 0.115 nan 8.300 nan 0.000 0.529 211 L N 0.265 120.900 121.223 -0.980 0.000 2.628 211 L HA 0.099 4.357 4.340 -0.138 0.000 0.229 211 L C 2.125 178.770 176.870 -0.375 0.000 1.137 211 L CA 0.131 54.474 54.840 -0.828 0.000 0.909 211 L CB -0.447 40.942 42.059 -1.117 0.000 1.137 211 L HN 0.277 nan 8.230 nan 0.000 0.470 212 Q N 0.590 120.244 119.800 -0.245 0.000 2.112 212 Q HA -0.210 4.048 4.340 -0.138 0.000 0.206 212 Q C -0.563 175.403 176.000 -0.056 0.000 0.987 212 Q CA 1.771 57.508 55.803 -0.109 0.000 0.858 212 Q CB -0.719 27.980 28.738 -0.066 0.000 0.905 212 Q HN 0.435 nan 8.270 nan 0.000 0.420 213 P HA -0.153 nan 4.420 nan 0.000 0.220 213 P C 1.114 178.419 177.300 0.009 0.000 1.148 213 P CA 0.848 63.935 63.100 -0.020 0.000 0.803 213 P CB 0.036 31.713 31.700 -0.039 0.000 0.782 214 L N 0.186 121.379 121.223 -0.051 0.000 2.044 214 L HA -0.036 4.221 4.340 -0.138 0.000 0.205 214 L C 2.268 179.190 176.870 0.086 0.000 1.075 214 L CA 1.913 56.748 54.840 -0.007 0.000 0.747 214 L CB -1.156 40.821 42.059 -0.137 0.000 0.903 214 L HN -0.239 nan 8.230 nan 0.000 0.435 215 K N -0.178 120.249 120.400 0.045 0.000 2.034 215 K HA -0.274 3.963 4.320 -0.138 0.000 0.214 215 K C 1.937 178.645 176.600 0.179 0.000 1.051 215 K CA 2.390 58.750 56.287 0.122 0.000 0.931 215 K CB -0.212 32.347 32.500 0.098 0.000 0.715 215 K HN 0.516 nan 8.250 nan 0.000 0.446 216 E N -0.734 119.538 120.200 0.120 0.000 2.077 216 E HA -0.225 4.043 4.350 -0.138 0.000 0.193 216 E C 1.939 178.607 176.600 0.114 0.000 0.989 216 E CA 1.396 57.857 56.400 0.101 0.000 0.800 216 E CB -0.288 29.453 29.700 0.069 0.000 0.746 216 E HN 0.415 nan 8.360 nan 0.000 0.452 217 Y N 1.382 121.695 120.300 0.021 0.000 2.165 217 Y HA -0.214 4.252 4.550 -0.140 0.000 0.286 217 Y C 1.845 177.769 175.900 0.040 0.000 1.155 217 Y CA 1.430 59.541 58.100 0.018 0.000 1.164 217 Y CB -0.174 38.286 38.460 0.000 0.000 0.978 217 Y HN -0.047 nan 8.280 nan 0.000 0.513 218 L N -0.016 121.230 121.223 0.038 0.000 2.362 218 L HA -0.048 4.210 4.340 -0.138 0.000 0.219 218 L C 2.159 179.019 176.870 -0.017 0.000 1.134 218 L CA 0.492 55.328 54.840 -0.006 0.000 0.807 218 L CB -1.098 41.066 42.059 0.174 0.000 0.927 218 L HN 0.520 nan 8.230 nan 0.000 0.447 219 A N 0.901 123.712 122.820 -0.014 0.000 5.328 219 A HA -0.371 3.866 4.320 -0.138 0.000 0.346 219 A C 1.325 178.796 177.584 -0.188 0.000 1.675 219 A CA 2.115 54.104 52.037 -0.079 0.000 0.717 219 A CB -1.080 17.860 19.000 -0.100 0.000 1.467 219 A HN 0.494 nan 8.150 nan 0.000 0.409 220 E N 1.166 121.256 120.200 -0.183 0.000 2.403 220 E HA 0.046 4.313 4.350 -0.138 0.000 0.187 220 E C 0.342 176.812 176.600 -0.218 0.000 1.073 220 E CA 0.236 56.494 56.400 -0.237 0.000 0.888 220 E CB -0.229 29.372 29.700 -0.164 0.000 1.035 220 E HN 0.530 nan 8.360 nan 0.000 0.471 221 N N 0.756 119.367 118.700 -0.148 0.000 2.398 221 N HA -0.008 4.649 4.740 -0.138 0.000 0.188 221 N C -0.089 175.415 175.510 -0.011 0.000 1.122 221 N CA 0.308 53.334 53.050 -0.040 0.000 0.866 221 N CB 0.168 38.708 38.487 0.088 0.000 0.970 221 N HN 0.324 nan 8.380 nan 0.000 0.462 222 Y N 0.344 120.517 120.300 -0.212 0.000 2.536 222 Y HA 0.575 5.051 4.550 -0.123 0.000 0.347 222 Y C -0.557 175.151 175.900 -0.321 0.000 1.000 222 Y CA -1.316 56.536 58.100 -0.412 0.000 1.051 222 Y CB 0.946 38.987 38.460 -0.698 0.000 1.259 222 Y HN -0.075 nan 8.280 nan 0.000 0.468 223 Q N 1.449 121.142 119.800 -0.179 0.000 2.501 223 Q HA 0.431 4.689 4.340 -0.138 0.000 0.288 223 Q C -1.661 174.382 176.000 0.071 0.000 1.051 223 Q CA -1.362 54.398 55.803 -0.073 0.000 0.788 223 Q CB 2.499 31.148 28.738 -0.147 0.000 1.469 223 Q HN 0.770 nan 8.270 nan 0.000 0.416 224 K N 1.303 121.790 120.400 0.145 0.000 2.401 224 K HA 0.140 4.378 4.320 -0.138 0.000 0.278 224 K C -0.128 176.543 176.600 0.119 0.000 1.018 224 K CA -0.177 56.225 56.287 0.192 0.000 0.981 224 K CB 0.646 33.256 32.500 0.182 0.000 0.933 224 K HN 0.741 nan 8.250 nan 0.000 0.477 225 M N 3.594 123.258 119.600 0.107 0.000 2.290 225 M HA -0.099 4.299 4.480 -0.138 0.000 0.356 225 M C -0.229 175.906 176.300 -0.275 0.000 1.448 225 M CA 0.401 55.653 55.300 -0.080 0.000 0.993 225 M CB 0.303 32.745 32.600 -0.263 0.000 1.934 225 M HN 0.518 nan 8.290 nan 0.000 0.461 226 D N 3.693 123.972 120.400 -0.201 0.000 2.351 226 D HA 0.055 4.612 4.640 -0.138 0.000 0.251 226 D C -0.559 175.563 176.300 -0.297 0.000 1.137 226 D CA 0.362 54.273 54.000 -0.148 0.000 0.879 226 D CB 0.461 41.240 40.800 -0.035 0.000 1.181 226 D HN 0.617 nan 8.370 nan 0.000 0.448 227 W N 1.209 122.544 121.300 0.058 0.000 3.127 227 W HA 0.091 4.661 4.660 -0.150 0.000 0.344 227 W C 1.771 178.296 176.519 0.011 0.000 1.151 227 W CA -0.022 57.341 57.345 0.030 0.000 1.765 227 W CB 0.605 30.082 29.460 0.029 0.000 1.085 227 W HN 0.485 nan 8.180 nan 0.000 0.596 228 T N -3.908 110.756 114.554 0.183 0.000 3.054 228 T HA 0.343 4.611 4.350 -0.138 0.000 0.255 228 T C 1.733 176.476 174.700 0.072 0.000 1.035 228 T CA 0.510 62.687 62.100 0.129 0.000 0.941 228 T CB 0.155 69.086 68.868 0.104 0.000 1.026 228 T HN -0.045 nan 8.240 nan 0.000 0.533 229 A N 0.918 123.756 122.820 0.029 0.000 1.978 229 A HA -0.046 4.191 4.320 -0.138 0.000 0.220 229 A C 1.931 179.489 177.584 -0.044 0.000 1.170 229 A CA 1.469 53.490 52.037 -0.027 0.000 0.636 229 A CB -1.220 17.738 19.000 -0.069 0.000 0.810 229 A HN 0.653 nan 8.150 nan 0.000 0.448 230 Y N 0.640 120.834 120.300 -0.177 0.000 2.207 230 Y HA -0.277 4.191 4.550 -0.137 0.000 0.287 230 Y C 2.457 178.290 175.900 -0.111 0.000 1.156 230 Y CA 2.255 60.235 58.100 -0.200 0.000 1.182 230 Y CB -0.087 38.242 38.460 -0.218 0.000 0.979 230 Y HN 0.341 nan 8.280 nan 0.000 0.521 231 Q N -0.174 119.657 119.800 0.051 0.000 2.234 231 Q HA -0.213 4.045 4.340 -0.138 0.000 0.206 231 Q C 1.754 177.704 176.000 -0.083 0.000 0.980 231 Q CA 1.510 57.308 55.803 -0.009 0.000 0.869 231 Q CB -0.316 28.451 28.738 0.050 0.000 0.912 231 Q HN 0.554 nan 8.270 nan 0.000 0.436 232 Q N -0.507 119.241 119.800 -0.088 0.000 2.319 232 Q HA 0.237 4.494 4.340 -0.138 0.000 0.202 232 Q C 0.194 176.118 176.000 -0.126 0.000 0.896 232 Q CA -0.044 55.707 55.803 -0.087 0.000 0.942 232 Q CB 0.465 29.169 28.738 -0.056 0.000 1.083 232 Q HN 0.260 nan 8.270 nan 0.000 0.510 233 L N 0.891 121.997 121.223 -0.194 0.000 2.464 233 L HA 0.184 4.442 4.340 -0.138 0.000 0.264 233 L C 0.781 177.530 176.870 -0.202 0.000 1.199 233 L CA -0.450 54.260 54.840 -0.217 0.000 0.818 233 L CB 0.442 42.317 42.059 -0.306 0.000 1.102 233 L HN 0.158 nan 8.230 nan 0.000 0.473 234 T N -1.655 112.800 114.554 -0.165 0.000 2.856 234 T HA 0.111 4.379 4.350 -0.138 0.000 0.306 234 T C -1.917 172.690 174.700 -0.155 0.000 1.062 234 T CA -1.384 60.634 62.100 -0.137 0.000 1.083 234 T CB 0.830 69.630 68.868 -0.112 0.000 0.984 234 T HN 0.377 nan 8.240 nan 0.000 0.542 235 P HA -0.051 nan 4.420 nan 0.000 0.218 235 P C 1.285 178.545 177.300 -0.066 0.000 1.148 235 P CA 0.925 63.963 63.100 -0.103 0.000 0.822 235 P CB 0.061 31.723 31.700 -0.063 0.000 0.784 236 E N -0.298 119.869 120.200 -0.055 0.000 2.038 236 E HA -0.207 4.060 4.350 -0.138 0.000 0.195 236 E C 2.183 178.785 176.600 0.003 0.000 1.000 236 E CA 1.344 57.730 56.400 -0.023 0.000 0.803 236 E CB -0.817 28.855 29.700 -0.045 0.000 0.750 236 E HN 0.353 nan 8.360 nan 0.000 0.448 237 Q N 0.080 119.842 119.800 -0.063 0.000 2.167 237 Q HA -0.156 4.102 4.340 -0.138 0.000 0.202 237 Q C 2.230 178.263 176.000 0.054 0.000 0.970 237 Q CA 1.158 56.936 55.803 -0.042 0.000 0.855 237 Q CB -0.021 28.632 28.738 -0.143 0.000 0.911 237 Q HN 0.375 nan 8.270 nan 0.000 0.438 238 Q N -0.119 119.621 119.800 -0.100 0.000 2.084 238 Q HA -0.168 4.090 4.340 -0.138 0.000 0.202 238 Q C 2.120 178.202 176.000 0.136 0.000 0.978 238 Q CA 1.364 57.053 55.803 -0.190 0.000 0.844 238 Q CB -0.201 28.226 28.738 -0.518 0.000 0.898 238 Q HN 0.379 nan 8.270 nan 0.000 0.426 239 A N 0.477 123.360 122.820 0.105 0.000 1.930 239 A HA -0.174 4.064 4.320 -0.138 0.000 0.217 239 A C 1.849 179.536 177.584 0.172 0.000 1.175 239 A CA 0.894 53.010 52.037 0.132 0.000 0.627 239 A CB -0.740 18.314 19.000 0.091 0.000 0.815 239 A HN 0.405 nan 8.150 nan 0.000 0.443 240 F N -0.824 119.152 119.950 0.043 0.000 2.069 240 F HA -0.253 4.191 4.527 -0.138 0.000 0.298 240 F C 2.181 178.021 175.800 0.068 0.000 1.113 240 F CA 2.280 60.302 58.000 0.038 0.000 1.214 240 F CB -0.586 38.414 39.000 0.000 0.000 0.978 240 F HN 0.376 nan 8.300 nan 0.000 0.474 241 Y N 0.666 121.073 120.300 0.178 0.000 2.165 241 Y HA -0.239 4.227 4.550 -0.140 0.000 0.286 241 Y C 2.107 178.023 175.900 0.026 0.000 1.155 241 Y CA 1.934 60.089 58.100 0.091 0.000 1.164 241 Y CB -0.548 38.024 38.460 0.187 0.000 0.978 241 Y HN 0.099 nan 8.280 nan 0.000 0.513 242 L N -1.116 120.182 121.223 0.125 0.000 2.046 242 L HA -0.263 3.995 4.340 -0.138 0.000 0.208 242 L C 2.315 179.166 176.870 -0.031 0.000 1.077 242 L CA 1.831 56.683 54.840 0.019 0.000 0.747 242 L CB -1.066 41.028 42.059 0.058 0.000 0.896 242 L HN 0.205 nan 8.230 nan 0.000 0.432 243 T N 0.514 115.027 114.554 -0.067 0.000 2.684 243 T HA -0.180 4.087 4.350 -0.138 0.000 0.267 243 T C 2.001 176.579 174.700 -0.202 0.000 1.036 243 T CA 1.285 63.311 62.100 -0.124 0.000 1.148 243 T CB -0.316 68.454 68.868 -0.163 0.000 0.863 243 T HN 0.196 nan 8.240 nan 0.000 0.436 244 L N 1.288 122.310 121.223 -0.335 0.000 2.043 244 L HA -0.090 4.167 4.340 -0.138 0.000 0.212 244 L C 2.569 179.302 176.870 -0.228 0.000 1.075 244 L CA 1.299 55.933 54.840 -0.342 0.000 0.752 244 L CB -0.831 40.973 42.059 -0.425 0.000 0.891 244 L HN 0.293 nan 8.230 nan 0.000 0.432 245 V N -3.045 116.699 119.914 -0.282 0.000 3.649 245 V HA 0.402 4.440 4.120 -0.138 0.000 0.275 245 V C 1.135 177.270 176.094 0.068 0.000 1.281 245 V CA 0.235 62.491 62.300 -0.072 0.000 1.143 245 V CB -0.555 31.110 31.823 -0.263 0.000 0.892 245 V HN 0.529 nan 8.190 nan 0.000 0.441 246 G N 0.735 109.544 108.800 0.015 0.000 2.298 246 G HA2 -0.313 3.565 3.960 -0.138 0.000 0.287 246 G HA3 -0.313 3.565 3.960 -0.138 0.000 0.287 246 G C -0.345 174.589 174.900 0.056 0.000 1.075 246 G CA 0.498 45.608 45.100 0.016 0.000 0.960 246 G HN 0.899 nan 8.290 nan 0.000 0.502 247 F N 2.170 122.081 119.950 -0.065 0.000 2.443 247 F HA 0.389 4.832 4.527 -0.140 0.000 0.369 247 F C 0.691 176.473 175.800 -0.031 0.000 1.090 247 F CA -1.087 56.881 58.000 -0.054 0.000 1.129 247 F CB 0.355 39.318 39.000 -0.062 0.000 1.367 247 F HN 0.390 nan 8.300 nan 0.000 0.465 248 N N 2.309 121.136 118.700 0.211 0.000 2.424 248 N HA -0.021 4.636 4.740 -0.138 0.000 0.257 248 N C 0.327 175.968 175.510 0.219 0.000 1.250 248 N CA -0.270 52.876 53.050 0.160 0.000 0.946 248 N CB 1.121 39.641 38.487 0.056 0.000 1.175 248 N HN 0.645 nan 8.380 nan 0.000 0.477 249 D N -0.592 119.892 120.400 0.140 0.000 2.219 249 D HA -0.225 4.333 4.640 -0.138 0.000 0.205 249 D C 1.866 178.238 176.300 0.120 0.000 0.970 249 D CA 1.365 55.442 54.000 0.129 0.000 0.851 249 D CB 0.095 40.945 40.800 0.083 0.000 0.943 249 D HN 0.786 nan 8.370 nan 0.000 0.488 250 E N -0.322 119.932 120.200 0.090 0.000 2.072 250 E HA -0.141 4.127 4.350 -0.138 0.000 0.190 250 E C 1.936 178.584 176.600 0.081 0.000 0.982 250 E CA 1.151 57.592 56.400 0.070 0.000 0.803 250 E CB -0.145 29.580 29.700 0.040 0.000 0.755 250 E HN 0.167 nan 8.360 nan 0.000 0.453 251 V N 1.732 121.687 119.914 0.067 0.000 2.261 251 V HA -0.296 3.742 4.120 -0.138 0.000 0.246 251 V C 2.655 178.862 176.094 0.189 0.000 1.047 251 V CA 2.282 64.602 62.300 0.033 0.000 1.015 251 V CB -0.862 30.835 31.823 -0.210 0.000 0.642 251 V HN 0.327 nan 8.190 nan 0.000 0.446 252 K N -0.035 120.612 120.400 0.411 0.000 2.059 252 K HA -0.290 3.947 4.320 -0.138 0.000 0.212 252 K C 2.298 179.009 176.600 0.184 0.000 1.050 252 K CA 2.116 58.632 56.287 0.381 0.000 0.927 252 K CB -0.354 32.290 32.500 0.240 0.000 0.714 252 K HN 0.468 nan 8.250 nan 0.000 0.447 253 Q N 0.141 120.026 119.800 0.143 0.000 2.045 253 Q HA -0.213 4.044 4.340 -0.138 0.000 0.206 253 Q C 2.283 178.354 176.000 0.118 0.000 0.991 253 Q CA 2.418 58.284 55.803 0.105 0.000 0.851 253 Q CB -0.300 28.487 28.738 0.082 0.000 0.911 253 Q HN 0.633 nan 8.270 nan 0.000 0.418 254 S N 0.125 115.907 115.700 0.137 0.000 2.402 254 S HA -0.150 4.237 4.470 -0.138 0.000 0.233 254 S C 1.735 176.508 174.600 0.288 0.000 1.030 254 S CA 1.068 59.380 58.200 0.186 0.000 1.003 254 S CB -0.342 62.971 63.200 0.189 0.000 0.813 254 S HN 0.376 nan 8.310 nan 0.000 0.477 255 L N 0.449 121.795 121.223 0.205 0.000 2.592 255 L HA 0.313 4.570 4.340 -0.138 0.000 0.227 255 L C 1.702 178.613 176.870 0.068 0.000 1.127 255 L CA 0.399 55.298 54.840 0.100 0.000 0.884 255 L CB -0.077 41.996 42.059 0.022 0.000 1.065 255 L HN 0.352 nan 8.230 nan 0.000 0.457 256 E N -0.723 119.534 120.200 0.095 0.000 2.501 256 E HA 0.105 4.373 4.350 -0.138 0.000 0.200 256 E C 0.071 176.715 176.600 0.073 0.000 1.016 256 E CA -0.257 56.182 56.400 0.066 0.000 0.921 256 E CB 0.936 30.671 29.700 0.058 0.000 1.034 256 E HN 0.070 nan 8.360 nan 0.000 0.468 257 V N 2.807 122.783 119.914 0.104 0.000 2.617 257 V HA -0.099 3.939 4.120 -0.138 0.000 0.304 257 V C 0.926 177.065 176.094 0.075 0.000 1.040 257 V CA 0.502 62.859 62.300 0.096 0.000 1.149 257 V CB 0.794 32.696 31.823 0.131 0.000 0.914 257 V HN 0.263 nan 8.190 nan 0.000 0.487 258 Q N 5.246 125.077 119.800 0.053 0.000 3.223 258 Q HA 0.204 4.461 4.340 -0.138 0.000 0.299 258 Q C -0.098 175.922 176.000 0.034 0.000 1.385 258 Q CA 0.465 56.291 55.803 0.037 0.000 0.942 258 Q CB 0.033 28.788 28.738 0.028 0.000 1.748 258 Q HN 0.792 nan 8.270 nan 0.000 0.523 259 Q N -0.776 119.049 119.800 0.042 0.000 2.482 259 Q HA 0.572 4.829 4.340 -0.138 0.000 0.286 259 Q C -1.435 174.572 176.000 0.013 0.000 1.007 259 Q CA -0.581 55.241 55.803 0.030 0.000 0.801 259 Q CB 1.814 30.583 28.738 0.052 0.000 1.455 259 Q HN 0.435 nan 8.270 nan 0.000 0.398 260 A N 2.419 125.193 122.820 -0.076 0.000 2.546 260 A HA 0.229 4.467 4.320 -0.138 0.000 0.243 260 A C -0.849 176.712 177.584 -0.039 0.000 1.063 260 A CA 0.547 52.439 52.037 -0.241 0.000 0.757 260 A CB 0.040 18.544 19.000 -0.825 0.000 0.991 260 A HN 0.515 nan 8.150 nan 0.000 0.503 261 K N 1.542 122.042 120.400 0.166 0.000 2.376 261 K HA 0.490 4.727 4.320 -0.138 0.000 0.257 261 K C -1.361 175.548 176.600 0.515 0.000 0.939 261 K CA -0.185 56.333 56.287 0.385 0.000 0.809 261 K CB 2.132 34.738 32.500 0.177 0.000 1.121 261 K HN 0.583 nan 8.250 nan 0.000 0.425 262 F N 4.486 124.710 119.950 0.456 0.000 2.458 262 F HA 0.459 4.904 4.527 -0.137 0.000 0.336 262 F C -0.748 175.209 175.800 0.261 0.000 1.114 262 F CA -1.251 56.904 58.000 0.258 0.000 0.987 262 F CB 0.860 39.923 39.000 0.106 0.000 1.130 262 F HN 0.378 nan 8.300 nan 0.000 0.458 263 I N 8.237 128.401 120.570 -0.677 0.000 2.362 263 I HA 0.320 4.407 4.170 -0.138 0.000 0.289 263 I C -1.617 174.019 176.117 -0.801 0.000 0.994 263 I CA -0.691 60.327 61.300 -0.469 0.000 1.158 263 I CB 0.933 38.773 38.000 -0.268 0.000 1.315 263 I HN 0.618 nan 8.210 nan 0.000 0.451 264 F N 7.342 127.028 119.950 -0.440 0.000 2.438 264 F HA 0.302 4.749 4.527 -0.133 0.000 0.356 264 F C 0.612 176.346 175.800 -0.109 0.000 1.099 264 F CA -0.243 57.645 58.000 -0.187 0.000 1.185 264 F CB 0.959 40.110 39.000 0.253 0.000 1.115 264 F HN 0.566 nan 8.300 nan 0.000 0.526 265 T N 3.639 117.865 114.554 -0.546 0.000 2.747 265 T HA 0.564 4.831 4.350 -0.138 0.000 0.301 265 T C 0.547 175.088 174.700 -0.265 0.000 0.952 265 T CA -0.557 61.337 62.100 -0.344 0.000 0.983 265 T CB 0.479 69.131 68.868 -0.360 0.000 0.930 265 T HN 0.785 nan 8.240 nan 0.000 0.494 266 G N 1.738 110.529 108.800 -0.015 0.000 2.616 266 G HA2 0.534 4.412 3.960 -0.138 0.000 0.268 266 G HA3 0.534 4.412 3.960 -0.138 0.000 0.268 266 G C -0.350 174.703 174.900 0.254 0.000 1.213 266 G CA -0.476 44.822 45.100 0.329 0.000 0.926 266 G HN 0.875 nan 8.290 nan 0.000 0.523 267 T N -2.647 112.110 114.554 0.340 0.000 2.696 267 T HA 0.616 4.883 4.350 -0.138 0.000 0.291 267 T C 1.256 176.042 174.700 0.144 0.000 1.095 267 T CA 0.355 62.593 62.100 0.230 0.000 1.026 267 T CB 1.033 70.011 68.868 0.183 0.000 1.390 267 T HN 0.812 nan 8.240 nan 0.000 0.513 268 T N -0.465 114.052 114.554 -0.062 0.000 2.923 268 T HA 0.470 4.737 4.350 -0.138 0.000 0.180 268 T C 0.918 175.576 174.700 -0.070 0.000 0.706 268 T CA 0.775 62.804 62.100 -0.117 0.000 2.161 268 T CB -0.808 67.881 68.868 -0.298 0.000 2.518 268 T HN 0.877 nan 8.240 nan 0.000 0.399 269 T N -1.348 113.056 114.554 -0.249 0.000 2.905 269 T HA 0.710 4.978 4.350 -0.138 0.000 0.283 269 T C -1.146 173.317 174.700 -0.396 0.000 1.031 269 T CA -0.948 60.714 62.100 -0.731 0.000 1.002 269 T CB 1.823 70.053 68.868 -1.064 0.000 1.200 269 T HN 0.947 nan 8.240 nan 0.000 0.560 270 W N -0.773 120.058 121.300 -0.782 0.000 3.305 270 W HA 0.741 5.319 4.660 -0.136 0.000 0.398 270 W C -0.724 175.666 176.519 -0.215 0.000 1.077 270 W CA -0.927 56.196 57.345 -0.371 0.000 1.137 270 W CB 0.273 29.548 29.460 -0.309 0.000 1.501 270 W HN 0.570 nan 8.180 nan 0.000 0.612 271 E N 0.823 121.182 120.200 0.265 0.000 1.852 271 E HA 0.328 4.595 4.350 -0.138 0.000 0.276 271 E C 0.728 177.568 176.600 0.401 0.000 1.163 271 E CA 0.162 56.715 56.400 0.257 0.000 1.117 271 E CB -0.028 29.835 29.700 0.271 0.000 1.124 271 E HN 0.690 nan 8.360 nan 0.000 0.458 272 G N 2.933 111.917 108.800 0.306 0.000 3.233 272 G HA2 -0.035 3.842 3.960 -0.138 0.000 0.234 272 G HA3 -0.035 3.842 3.960 -0.138 0.000 0.234 272 G C 0.033 175.000 174.900 0.113 0.000 1.137 272 G CA -0.262 45.043 45.100 0.342 0.000 0.763 272 G HN 0.683 nan 8.290 nan 0.000 0.549 273 N N -0.647 118.120 118.700 0.113 0.000 2.746 273 N HA -0.163 4.494 4.740 -0.138 0.000 0.250 273 N C -0.316 175.129 175.510 -0.108 0.000 1.055 273 N CA 1.047 54.108 53.050 0.018 0.000 0.699 273 N CB -1.211 37.303 38.487 0.045 0.000 0.919 273 N HN 0.342 nan 8.380 nan 0.000 0.548 274 T N -1.265 113.232 114.554 -0.094 0.000 3.230 274 T HA 0.248 4.515 4.350 -0.138 0.000 0.390 274 T C -1.287 173.410 174.700 -0.004 0.000 1.761 274 T CA -0.480 61.524 62.100 -0.160 0.000 1.129 274 T CB 0.719 69.314 68.868 -0.454 0.000 1.583 274 T HN 0.199 nan 8.240 nan 0.000 0.480 275 D N 1.739 122.138 120.400 -0.001 0.000 2.368 275 D HA 0.269 4.827 4.640 -0.138 0.000 0.218 275 D C 0.519 176.856 176.300 0.061 0.000 1.112 275 D CA -0.183 53.855 54.000 0.063 0.000 0.834 275 D CB 0.280 41.088 40.800 0.013 0.000 0.953 275 D HN 0.326 nan 8.370 nan 0.000 0.505 276 V N 1.673 121.583 119.914 -0.006 0.000 2.403 276 V HA 0.054 4.091 4.120 -0.138 0.000 0.265 276 V C 1.474 177.586 176.094 0.029 0.000 1.034 276 V CA -0.058 62.225 62.300 -0.027 0.000 1.036 276 V CB 0.459 32.231 31.823 -0.084 0.000 1.032 276 V HN 0.142 nan 8.190 nan 0.000 0.478 277 R N 2.719 123.254 120.500 0.058 0.000 2.092 277 R HA -0.144 4.113 4.340 -0.138 0.000 0.231 277 R C 2.003 178.293 176.300 -0.017 0.000 1.119 277 R CA 1.257 57.422 56.100 0.108 0.000 0.970 277 R CB 0.031 30.351 30.300 0.032 0.000 0.864 277 R HN 0.718 nan 8.270 nan 0.000 0.440 278 E N 0.009 120.128 120.200 -0.136 0.000 2.209 278 E HA -0.241 4.026 4.350 -0.138 0.000 0.196 278 E C 1.502 177.889 176.600 -0.357 0.000 0.993 278 E CA 1.135 57.320 56.400 -0.358 0.000 0.819 278 E CB -0.126 29.360 29.700 -0.357 0.000 0.745 278 E HN 0.383 nan 8.360 nan 0.000 0.477 279 Y N -0.708 119.366 120.300 -0.377 0.000 2.181 279 Y HA -0.288 4.179 4.550 -0.138 0.000 0.288 279 Y C 1.426 177.015 175.900 -0.518 0.000 1.146 279 Y CA 1.736 59.565 58.100 -0.453 0.000 1.164 279 Y CB -0.265 37.854 38.460 -0.567 0.000 0.982 279 Y HN 0.110 nan 8.280 nan 0.000 0.515 280 Y N -0.100 120.021 120.300 -0.298 0.000 2.242 280 Y HA -0.146 4.323 4.550 -0.136 0.000 0.291 280 Y C 2.673 178.434 175.900 -0.231 0.000 1.137 280 Y CA 1.103 58.899 58.100 -0.507 0.000 1.181 280 Y CB -1.173 36.924 38.460 -0.605 0.000 0.989 280 Y HN 0.247 nan 8.280 nan 0.000 0.527 281 A N 0.162 122.932 122.820 -0.084 0.000 1.877 281 A HA -0.273 3.964 4.320 -0.138 0.000 0.216 281 A C 2.119 179.693 177.584 -0.016 0.000 1.186 281 A CA 1.903 53.923 52.037 -0.028 0.000 0.620 281 A CB -0.798 18.115 19.000 -0.145 0.000 0.822 281 A HN 0.532 nan 8.150 nan 0.000 0.443 282 Q N -0.883 118.809 119.800 -0.179 0.000 2.030 282 Q HA -0.236 4.021 4.340 -0.138 0.000 0.204 282 Q C 2.363 178.327 176.000 -0.060 0.000 0.986 282 Q CA 1.632 57.380 55.803 -0.092 0.000 0.843 282 Q CB -0.272 28.347 28.738 -0.197 0.000 0.904 282 Q HN 0.573 nan 8.270 nan 0.000 0.420 283 Q N 0.641 120.343 119.800 -0.163 0.000 2.152 283 Q HA -0.207 4.051 4.340 -0.138 0.000 0.206 283 Q C 1.958 178.104 176.000 0.243 0.000 0.985 283 Q CA 1.531 57.358 55.803 0.039 0.000 0.863 283 Q CB -0.195 28.589 28.738 0.077 0.000 0.904 283 Q HN 0.522 nan 8.270 nan 0.000 0.422 284 Q N -0.222 119.746 119.800 0.280 0.000 2.167 284 Q HA -0.046 4.212 4.340 -0.138 0.000 0.202 284 Q C 2.237 178.287 176.000 0.083 0.000 0.970 284 Q CA 0.592 56.586 55.803 0.319 0.000 0.855 284 Q CB 0.026 29.001 28.738 0.394 0.000 0.911 284 Q HN 0.338 nan 8.270 nan 0.000 0.438 285 L N 0.429 121.668 121.223 0.027 0.000 2.093 285 L HA -0.189 4.068 4.340 -0.138 0.000 0.208 285 L C 2.137 179.008 176.870 0.002 0.000 1.085 285 L CA 0.905 55.715 54.840 -0.050 0.000 0.755 285 L CB -0.340 41.709 42.059 -0.016 0.000 0.904 285 L HN 0.253 nan 8.230 nan 0.000 0.435 286 N N 0.315 119.060 118.700 0.075 0.000 2.069 286 N HA -0.189 4.468 4.740 -0.138 0.000 0.191 286 N C 1.854 177.513 175.510 0.247 0.000 1.031 286 N CA 1.378 54.506 53.050 0.130 0.000 0.852 286 N CB -0.144 38.438 38.487 0.159 0.000 1.018 286 N HN 0.172 nan 8.380 nan 0.000 0.423 287 L N -0.308 121.097 121.223 0.302 0.000 2.012 287 L HA -0.178 4.080 4.340 -0.138 0.000 0.210 287 L C 2.234 179.422 176.870 0.530 0.000 1.073 287 L CA 0.724 55.837 54.840 0.456 0.000 0.748 287 L CB -0.684 41.727 42.059 0.586 0.000 0.891 287 L HN 0.291 nan 8.230 nan 0.000 0.431 288 L N 0.488 121.755 121.223 0.073 0.000 2.012 288 L HA -0.233 4.025 4.340 -0.138 0.000 0.210 288 L C 2.260 179.251 176.870 0.201 0.000 1.073 288 L CA 1.841 56.627 54.840 -0.089 0.000 0.748 288 L CB -1.004 40.746 42.059 -0.514 0.000 0.891 288 L HN 0.258 nan 8.230 nan 0.000 0.431 289 N N -1.033 117.722 118.700 0.091 0.000 2.272 289 N HA -0.193 4.465 4.740 -0.138 0.000 0.185 289 N C 1.806 177.315 175.510 -0.001 0.000 1.014 289 N CA 1.044 54.109 53.050 0.025 0.000 0.870 289 N CB -0.392 38.062 38.487 -0.054 0.000 0.975 289 N HN 0.554 nan 8.380 nan 0.000 0.433 290 H N -1.137 117.971 119.070 0.062 0.000 2.491 290 H HA -0.025 4.448 4.556 -0.137 0.000 0.290 290 H C 1.285 176.516 175.328 -0.161 0.000 1.050 290 H CA 0.823 56.829 56.048 -0.070 0.000 1.309 290 H CB 0.032 29.706 29.762 -0.148 0.000 1.392 290 H HN 0.280 nan 8.280 nan 0.000 0.554 291 F N -0.073 119.948 119.950 0.119 0.000 2.317 291 F HA -0.081 4.362 4.527 -0.139 0.000 0.293 291 F C 2.784 178.553 175.800 -0.051 0.000 1.085 291 F CA 1.341 59.293 58.000 -0.079 0.000 1.390 291 F CB -0.140 38.655 39.000 -0.343 0.000 1.077 291 F HN 0.100 nan 8.300 nan 0.000 0.517 292 T N -3.168 111.512 114.554 0.209 0.000 3.044 292 T HA 0.083 4.350 4.350 -0.138 0.000 0.255 292 T C 0.787 175.657 174.700 0.284 0.000 1.073 292 T CA 0.143 62.362 62.100 0.197 0.000 1.125 292 T CB -0.033 68.909 68.868 0.124 0.000 0.908 292 T HN -0.130 nan 8.240 nan 0.000 0.480 293 Q N 0.470 120.348 119.800 0.129 0.000 2.245 293 Q HA 0.703 4.961 4.340 -0.138 0.000 0.256 293 Q C 1.088 176.798 176.000 -0.483 0.000 0.942 293 Q CA -0.082 55.649 55.803 -0.120 0.000 0.896 293 Q CB 1.564 30.213 28.738 -0.148 0.000 1.272 293 Q HN 0.300 nan 8.270 nan 0.000 0.442 294 A N 2.477 124.736 122.820 -0.935 0.000 2.076 294 A HA -0.210 4.027 4.320 -0.138 0.000 0.220 294 A C 1.370 178.612 177.584 -0.570 0.000 1.160 294 A CA 1.661 52.912 52.037 -1.310 0.000 0.653 294 A CB -0.069 18.409 19.000 -0.870 0.000 0.801 294 A HN 0.726 nan 8.150 nan 0.000 0.455 295 E N 0.271 120.253 120.200 -0.363 0.000 2.230 295 E HA 0.184 4.452 4.350 -0.138 0.000 0.192 295 E C 1.364 177.847 176.600 -0.195 0.000 0.987 295 E CA 0.339 56.604 56.400 -0.226 0.000 0.841 295 E CB -0.460 29.123 29.700 -0.194 0.000 0.783 295 E HN 0.492 nan 8.360 nan 0.000 0.481 296 G N 0.925 109.591 108.800 -0.223 0.000 2.630 296 G HA2 -0.093 3.784 3.960 -0.138 0.000 0.236 296 G HA3 -0.093 3.784 3.960 -0.138 0.000 0.236 296 G C -0.005 174.928 174.900 0.054 0.000 1.248 296 G CA -0.320 44.672 45.100 -0.179 0.000 0.844 296 G HN -0.070 nan 8.290 nan 0.000 0.588 297 D N 0.004 120.577 120.400 0.288 0.000 2.224 297 D HA -0.052 4.505 4.640 -0.138 0.000 0.205 297 D C 1.952 178.194 176.300 -0.097 0.000 0.965 297 D CA 0.905 54.936 54.000 0.052 0.000 0.852 297 D CB 0.132 40.897 40.800 -0.058 0.000 0.947 297 D HN 0.308 nan 8.370 nan 0.000 0.494 298 L N -0.235 120.878 121.223 -0.184 0.000 3.066 298 L HA 0.264 4.521 4.340 -0.138 0.000 0.265 298 L C 0.118 176.900 176.870 -0.147 0.000 1.232 298 L CA -0.765 53.853 54.840 -0.369 0.000 1.031 298 L CB -0.096 41.398 42.059 -0.943 0.000 1.379 298 L HN -0.190 nan 8.230 nan 0.000 0.563 299 F N 3.054 122.915 119.950 -0.149 0.000 2.580 299 F HA -0.087 4.358 4.527 -0.137 0.000 0.398 299 F C 1.369 177.125 175.800 -0.073 0.000 1.023 299 F CA -0.121 57.823 58.000 -0.094 0.000 1.188 299 F CB 0.530 39.496 39.000 -0.056 0.000 1.005 299 F HN 0.167 nan 8.300 nan 0.000 0.546 300 I N 3.045 123.216 120.570 -0.665 0.000 3.226 300 I HA 0.463 4.551 4.170 -0.138 0.000 0.277 300 I C 0.954 176.567 176.117 -0.841 0.000 1.243 300 I CA 0.475 61.343 61.300 -0.719 0.000 1.459 300 I CB -0.752 36.706 38.000 -0.902 0.000 1.093 300 I HN 0.806 nan 8.210 nan 0.000 0.453 301 G N 1.364 109.299 108.800 -1.442 0.000 2.528 301 G HA2 -0.170 3.708 3.960 -0.138 0.000 0.681 301 G HA3 -0.170 3.708 3.960 -0.138 0.000 0.681 301 G C -0.598 174.075 174.900 -0.378 0.000 1.340 301 G CA -0.158 44.446 45.100 -0.826 0.000 0.855 301 G HN 0.120 nan 8.290 nan 0.000 0.649 302 D N -0.444 120.039 120.400 0.139 0.000 2.264 302 D HA -0.054 4.503 4.640 -0.138 0.000 0.208 302 D C 2.179 178.590 176.300 0.187 0.000 0.966 302 D CA 1.624 55.795 54.000 0.286 0.000 0.864 302 D CB 0.060 41.059 40.800 0.331 0.000 0.933 302 D HN 0.623 nan 8.370 nan 0.000 0.499 303 H N -1.786 117.366 119.070 0.137 0.000 2.551 303 H HA -0.028 4.445 4.556 -0.138 0.000 0.266 303 H C -0.206 175.124 175.328 0.004 0.000 0.977 303 H CA 0.065 56.141 56.048 0.047 0.000 1.163 303 H CB -0.766 28.981 29.762 -0.026 0.000 1.381 303 H HN 0.157 nan 8.280 nan 0.000 0.581 304 Y N 2.543 122.710 120.300 -0.221 0.000 2.359 304 Y HA 0.133 4.600 4.550 -0.138 0.000 0.334 304 Y C 0.914 176.851 175.900 0.062 0.000 1.058 304 Y CA -0.279 57.777 58.100 -0.074 0.000 1.244 304 Y CB 0.927 39.318 38.460 -0.116 0.000 1.187 304 Y HN 0.029 nan 8.280 nan 0.000 0.510 305 K N 4.579 125.117 120.400 0.229 0.000 2.339 305 K HA 0.241 4.478 4.320 -0.138 0.000 0.286 305 K C -1.002 175.763 176.600 0.274 0.000 1.050 305 K CA -0.477 55.919 56.287 0.182 0.000 0.956 305 K CB 0.311 32.896 32.500 0.141 0.000 0.990 305 K HN 0.509 nan 8.250 nan 0.000 0.475 306 I N 5.699 126.349 120.570 0.135 0.000 2.331 306 I HA 0.201 4.289 4.170 -0.138 0.000 0.292 306 I C -0.342 175.813 176.117 0.064 0.000 0.998 306 I CA -0.462 60.990 61.300 0.253 0.000 1.267 306 I CB 0.239 38.380 38.000 0.235 0.000 1.386 306 I HN 0.565 nan 8.210 nan 0.000 0.476 307 Y N 5.337 125.766 120.300 0.215 0.000 2.509 307 Y HA 0.490 4.959 4.550 -0.136 0.000 0.341 307 Y C -0.396 175.642 175.900 0.230 0.000 1.038 307 Y CA -0.945 57.245 58.100 0.149 0.000 1.089 307 Y CB 2.364 40.847 38.460 0.037 0.000 1.241 307 Y HN 0.421 nan 8.280 nan 0.000 0.468 308 F N 2.971 123.048 119.950 0.210 0.000 2.449 308 F HA 0.527 4.973 4.527 -0.135 0.000 0.342 308 F C -0.773 175.110 175.800 0.138 0.000 1.127 308 F CA -1.365 56.749 58.000 0.190 0.000 0.975 308 F CB 1.115 40.196 39.000 0.135 0.000 1.146 308 F HN 0.285 nan 8.300 nan 0.000 0.444 309 K N 5.237 125.303 120.400 -0.557 0.000 2.419 309 K HA 0.500 4.737 4.320 -0.138 0.000 0.244 309 K C 0.007 176.128 176.600 -0.798 0.000 1.045 309 K CA -0.351 55.608 56.287 -0.545 0.000 1.004 309 K CB 0.614 32.946 32.500 -0.279 0.000 1.376 309 K HN 0.768 nan 8.250 nan 0.000 0.460 310 G N 2.584 110.813 108.800 -0.951 0.000 2.491 310 G HA2 -0.039 3.839 3.960 -0.138 0.000 0.238 310 G HA3 -0.039 3.839 3.960 -0.138 0.000 0.238 310 G C -0.584 174.255 174.900 -0.102 0.000 1.277 310 G CA -0.297 44.526 45.100 -0.460 0.000 0.851 310 G HN 0.739 nan 8.290 nan 0.000 0.573 311 H N 3.696 122.746 119.070 -0.033 0.000 2.964 311 H HA 0.042 4.515 4.556 -0.138 0.000 0.328 311 H C -1.086 174.244 175.328 0.003 0.000 1.030 311 H CA -1.325 54.723 56.048 -0.000 0.000 1.445 311 H CB 1.687 31.477 29.762 0.047 0.000 1.449 311 H HN 0.198 nan 8.280 nan 0.000 0.581 312 P HA -0.174 nan 4.420 nan 0.000 0.217 312 P C 1.070 178.453 177.300 0.138 0.000 1.148 312 P CA 1.958 65.064 63.100 0.010 0.000 0.828 312 P CB 0.056 31.695 31.700 -0.101 0.000 0.783 313 R N -0.009 120.710 120.500 0.366 0.000 2.427 313 R HA 0.358 4.615 4.340 -0.138 0.000 0.262 313 R C 2.232 178.609 176.300 0.128 0.000 0.943 313 R CA 0.722 56.951 56.100 0.215 0.000 1.081 313 R CB -1.706 28.711 30.300 0.195 0.000 1.166 313 R HN 0.312 nan 8.270 nan 0.000 0.534 314 G N 0.242 109.152 108.800 0.183 0.000 2.450 314 G HA2 0.199 4.076 3.960 -0.138 0.000 0.220 314 G HA3 0.199 4.076 3.960 -0.138 0.000 0.220 314 G C 1.523 176.483 174.900 0.101 0.000 1.130 314 G CA 1.016 46.194 45.100 0.130 0.000 0.760 314 G HN 1.353 nan 8.290 nan 0.000 0.557 315 G N 1.005 109.863 108.800 0.096 0.000 2.591 315 G HA2 -0.383 3.495 3.960 -0.138 0.000 0.298 315 G HA3 -0.383 3.495 3.960 -0.138 0.000 0.298 315 G C 1.213 176.163 174.900 0.084 0.000 1.195 315 G CA 1.195 46.337 45.100 0.071 0.000 0.989 315 G HN 0.843 nan 8.290 nan 0.000 0.551 316 E N 1.373 121.614 120.200 0.069 0.000 2.418 316 E HA 0.043 4.310 4.350 -0.138 0.000 0.197 316 E C 2.602 179.270 176.600 0.112 0.000 1.026 316 E CA 1.514 57.961 56.400 0.080 0.000 0.862 316 E CB -0.276 29.460 29.700 0.061 0.000 0.799 316 E HN 0.738 nan 8.360 nan 0.000 0.518 317 I N 1.314 121.950 120.570 0.109 0.000 2.226 317 I HA -0.270 3.818 4.170 -0.138 0.000 0.245 317 I C 1.812 178.039 176.117 0.184 0.000 1.100 317 I CA 1.168 62.549 61.300 0.135 0.000 1.374 317 I CB -0.357 37.711 38.000 0.113 0.000 1.057 317 I HN 0.056 nan 8.210 nan 0.000 0.413 318 N N 0.958 119.784 118.700 0.210 0.000 2.104 318 N HA -0.189 4.468 4.740 -0.138 0.000 0.190 318 N C 1.396 176.990 175.510 0.139 0.000 1.024 318 N CA 1.408 54.619 53.050 0.268 0.000 0.853 318 N CB -0.573 38.114 38.487 0.332 0.000 1.008 318 N HN 0.333 nan 8.380 nan 0.000 0.424 319 D N -0.037 120.433 120.400 0.117 0.000 2.104 319 D HA -0.176 4.381 4.640 -0.138 0.000 0.194 319 D C 1.859 178.182 176.300 0.038 0.000 0.994 319 D CA 0.833 54.873 54.000 0.068 0.000 0.830 319 D CB -0.571 40.270 40.800 0.068 0.000 0.959 319 D HN 0.327 nan 8.370 nan 0.000 0.452 320 Y N 1.161 121.447 120.300 -0.024 0.000 2.128 320 Y HA -0.194 4.273 4.550 -0.138 0.000 0.284 320 Y C 2.336 178.173 175.900 -0.104 0.000 1.154 320 Y CA 1.322 59.393 58.100 -0.049 0.000 1.149 320 Y CB -0.348 38.093 38.460 -0.032 0.000 0.976 320 Y HN -0.107 nan 8.280 nan 0.000 0.505 321 I N -0.602 119.967 120.570 -0.003 0.000 2.127 321 I HA -0.362 3.725 4.170 -0.138 0.000 0.241 321 I C 2.493 178.400 176.117 -0.351 0.000 1.075 321 I CA 1.101 62.250 61.300 -0.251 0.000 1.334 321 I CB -0.566 37.093 38.000 -0.567 0.000 1.040 321 I HN 0.289 nan 8.210 nan 0.000 0.405 322 L N 0.623 121.673 121.223 -0.289 0.000 1.997 322 L HA -0.322 3.935 4.340 -0.138 0.000 0.216 322 L C 2.047 178.812 176.870 -0.175 0.000 1.074 322 L CA 2.352 57.085 54.840 -0.179 0.000 0.763 322 L CB -1.056 40.966 42.059 -0.062 0.000 0.890 322 L HN 0.429 nan 8.230 nan 0.000 0.434 323 N N -0.476 118.103 118.700 -0.202 0.000 2.520 323 N HA -0.115 4.542 4.740 -0.138 0.000 0.185 323 N C 0.825 176.169 175.510 -0.275 0.000 1.068 323 N CA 0.526 53.447 53.050 -0.216 0.000 0.911 323 N CB 0.149 38.505 38.487 -0.218 0.000 0.961 323 N HN 0.433 nan 8.380 nan 0.000 0.446 324 N N -0.360 118.132 118.700 -0.346 0.000 2.170 324 N HA 0.141 4.799 4.740 -0.138 0.000 0.222 324 N C -0.919 174.465 175.510 -0.211 0.000 1.218 324 N CA 0.013 52.866 53.050 -0.328 0.000 0.889 324 N CB 1.282 39.441 38.487 -0.545 0.000 1.083 324 N HN 0.006 nan 8.380 nan 0.000 0.520 325 A N 0.964 123.668 122.820 -0.193 0.000 2.304 325 A HA 0.650 4.888 4.320 -0.138 0.000 0.323 325 A C 0.357 177.879 177.584 -0.103 0.000 1.195 325 A CA -0.509 51.441 52.037 -0.145 0.000 0.826 325 A CB 0.626 19.521 19.000 -0.174 0.000 1.184 325 A HN 0.180 nan 8.150 nan 0.000 0.496 326 K N 2.491 122.847 120.400 -0.074 0.000 2.118 326 K HA 0.514 4.751 4.320 -0.138 0.000 0.267 326 K C 0.591 177.169 176.600 -0.037 0.000 0.991 326 K CA -0.162 56.093 56.287 -0.053 0.000 0.916 326 K CB -0.022 32.453 32.500 -0.042 0.000 1.041 326 K HN 1.913 nan 8.250 nan 0.000 0.455 327 N N -0.044 118.635 118.700 -0.035 0.000 2.698 327 N HA -0.218 4.439 4.740 -0.138 0.000 0.258 327 N C -0.106 175.382 175.510 -0.037 0.000 0.978 327 N CA 1.502 54.534 53.050 -0.031 0.000 0.777 327 N CB -2.089 36.389 38.487 -0.016 0.000 0.907 327 N HN 1.057 nan 8.380 nan 0.000 0.543 328 I N -4.787 115.756 120.570 -0.044 0.000 2.750 328 I HA 0.698 4.785 4.170 -0.138 0.000 0.308 328 I C -0.304 175.767 176.117 -0.077 0.000 1.016 328 I CA -0.857 60.418 61.300 -0.042 0.000 1.098 328 I CB 2.307 40.315 38.000 0.013 0.000 1.279 328 I HN -0.042 nan 8.210 nan 0.000 0.454 329 T N 3.435 117.905 114.554 -0.140 0.000 2.772 329 T HA 0.247 4.515 4.350 -0.138 0.000 0.288 329 T C -0.211 174.527 174.700 0.064 0.000 0.994 329 T CA -0.446 61.579 62.100 -0.125 0.000 0.951 329 T CB 0.362 69.001 68.868 -0.380 0.000 0.933 329 T HN 0.648 nan 8.240 nan 0.000 0.447 330 N N 3.727 122.483 118.700 0.094 0.000 2.497 330 N HA 0.214 4.871 4.740 -0.138 0.000 0.271 330 N C -0.782 174.781 175.510 0.088 0.000 1.142 330 N CA -0.153 52.990 53.050 0.155 0.000 0.965 330 N CB 0.556 39.129 38.487 0.142 0.000 1.077 330 N HN 0.531 nan 8.380 nan 0.000 0.462 331 I N 4.924 125.521 120.570 0.045 0.000 2.354 331 I HA 0.272 4.359 4.170 -0.138 0.000 0.286 331 I C -2.094 173.943 176.117 -0.133 0.000 1.007 331 I CA -2.214 59.032 61.300 -0.091 0.000 1.167 331 I CB 1.738 39.632 38.000 -0.177 0.000 1.320 331 I HN 0.351 nan 8.210 nan 0.000 0.458 332 P HA -0.123 nan 4.420 nan 0.000 0.261 332 P C 0.529 177.746 177.300 -0.139 0.000 1.165 332 P CA 0.311 63.342 63.100 -0.115 0.000 0.759 332 P CB 0.767 32.382 31.700 -0.142 0.000 0.772 333 A N 4.497 127.267 122.820 -0.084 0.000 2.070 333 A HA -0.196 4.041 4.320 -0.138 0.000 0.220 333 A C 1.735 179.251 177.584 -0.113 0.000 1.159 333 A CA 1.560 53.544 52.037 -0.089 0.000 0.656 333 A CB -1.054 17.939 19.000 -0.011 0.000 0.800 333 A HN 0.739 nan 8.150 nan 0.000 0.453 334 N N -0.021 118.609 118.700 -0.117 0.000 2.396 334 N HA -0.013 4.644 4.740 -0.138 0.000 0.180 334 N C 0.366 175.783 175.510 -0.154 0.000 1.028 334 N CA 0.263 53.233 53.050 -0.134 0.000 0.893 334 N CB -0.270 38.139 38.487 -0.130 0.000 0.967 334 N HN 0.479 nan 8.380 nan 0.000 0.440 335 I N 3.065 123.518 120.570 -0.196 0.000 2.581 335 I HA -0.060 4.027 4.170 -0.138 0.000 0.285 335 I C 0.700 176.692 176.117 -0.208 0.000 1.129 335 I CA -0.272 60.887 61.300 -0.235 0.000 1.397 335 I CB 0.365 38.115 38.000 -0.417 0.000 1.399 335 I HN 0.179 nan 8.210 nan 0.000 0.537 336 S N 5.248 120.883 115.700 -0.109 0.000 2.617 336 S HA 0.289 4.676 4.470 -0.138 0.000 0.269 336 S C 0.807 175.340 174.600 -0.112 0.000 1.292 336 S CA -0.630 57.538 58.200 -0.053 0.000 1.010 336 S CB 0.917 64.148 63.200 0.052 0.000 0.944 336 S HN 0.478 nan 8.310 nan 0.000 0.536 337 F N 1.106 120.975 119.950 -0.136 0.000 2.216 337 F HA -0.049 4.398 4.527 -0.133 0.000 0.300 337 F C 2.352 178.080 175.800 -0.119 0.000 1.085 337 F CA 1.652 59.549 58.000 -0.171 0.000 1.326 337 F CB -0.491 38.358 39.000 -0.253 0.000 1.027 337 F HN 0.643 nan 8.300 nan 0.000 0.497 338 E N -0.363 119.919 120.200 0.136 0.000 2.110 338 E HA -0.190 4.078 4.350 -0.138 0.000 0.193 338 E C 2.297 179.004 176.600 0.178 0.000 0.988 338 E CA 1.198 57.705 56.400 0.178 0.000 0.804 338 E CB -0.636 29.233 29.700 0.281 0.000 0.745 338 E HN 0.228 nan 8.360 nan 0.000 0.458 339 V N 0.697 120.697 119.914 0.144 0.000 2.515 339 V HA -0.198 3.840 4.120 -0.138 0.000 0.250 339 V C 1.813 177.968 176.094 0.102 0.000 1.058 339 V CA 1.337 63.738 62.300 0.169 0.000 1.064 339 V CB -0.198 31.756 31.823 0.218 0.000 0.675 339 V HN 0.277 nan 8.190 nan 0.000 0.461 340 L N -1.281 119.947 121.223 0.008 0.000 2.083 340 L HA -0.196 4.062 4.340 -0.138 0.000 0.209 340 L C 2.505 179.294 176.870 -0.134 0.000 1.083 340 L CA 1.871 56.666 54.840 -0.074 0.000 0.752 340 L CB -0.429 41.484 42.059 -0.243 0.000 0.899 340 L HN 0.330 nan 8.230 nan 0.000 0.433 341 M N -1.512 117.988 119.600 -0.168 0.000 2.193 341 M HA -0.122 4.275 4.480 -0.138 0.000 0.265 341 M C 2.328 178.620 176.300 -0.014 0.000 1.071 341 M CA 1.242 56.349 55.300 -0.321 0.000 1.140 341 M CB -0.084 31.975 32.600 -0.902 0.000 1.369 341 M HN 0.199 nan 8.290 nan 0.000 0.423 342 M N -0.047 119.689 119.600 0.227 0.000 2.202 342 M HA -0.126 4.271 4.480 -0.138 0.000 0.262 342 M C 2.148 178.422 176.300 -0.043 0.000 1.063 342 M CA 1.886 57.352 55.300 0.278 0.000 1.097 342 M CB -1.485 31.281 32.600 0.277 0.000 1.382 342 M HN 0.371 nan 8.290 nan 0.000 0.413 343 T N -3.629 110.778 114.554 -0.245 0.000 3.086 343 T HA 0.362 4.629 4.350 -0.138 0.000 0.250 343 T C 1.284 175.729 174.700 -0.425 0.000 1.074 343 T CA 0.609 62.274 62.100 -0.725 0.000 0.988 343 T CB -0.108 68.224 68.868 -0.895 0.000 0.988 343 T HN 0.575 nan 8.240 nan 0.000 0.530 344 G N 1.417 110.111 108.800 -0.177 0.000 2.176 344 G HA2 -0.202 3.676 3.960 -0.138 0.000 0.252 344 G HA3 -0.202 3.676 3.960 -0.138 0.000 0.252 344 G C 0.318 175.154 174.900 -0.106 0.000 1.024 344 G CA 0.375 45.422 45.100 -0.088 0.000 0.755 344 G HN 0.594 nan 8.290 nan 0.000 0.507 345 L N -0.654 120.483 121.223 -0.144 0.000 3.014 345 L HA 0.405 4.663 4.340 -0.138 0.000 0.263 345 L C 0.896 177.680 176.870 -0.145 0.000 1.207 345 L CA -0.682 54.085 54.840 -0.121 0.000 1.017 345 L CB 0.455 42.451 42.059 -0.105 0.000 1.360 345 L HN 0.241 nan 8.230 nan 0.000 0.560 346 L N 2.135 123.264 121.223 -0.156 0.000 2.462 346 L HA 0.289 4.546 4.340 -0.138 0.000 0.272 346 L C -1.852 174.929 176.870 -0.148 0.000 1.166 346 L CA -1.047 53.689 54.840 -0.172 0.000 0.880 346 L CB 0.130 42.087 42.059 -0.169 0.000 1.142 346 L HN -0.134 nan 8.230 nan 0.000 0.473 347 P HA -0.031 nan 4.420 nan 0.000 0.270 347 P C 0.136 177.420 177.300 -0.027 0.000 1.216 347 P CA -0.014 63.005 63.100 -0.136 0.000 0.788 347 P CB 0.476 32.057 31.700 -0.197 0.000 0.883 348 D N 0.412 120.850 120.400 0.063 0.000 2.117 348 D HA -0.096 4.461 4.640 -0.138 0.000 0.197 348 D C 0.247 176.652 176.300 0.175 0.000 0.987 348 D CA 1.602 55.685 54.000 0.139 0.000 0.829 348 D CB 0.185 41.111 40.800 0.210 0.000 0.961 348 D HN 0.338 nan 8.370 nan 0.000 0.460 349 K N 0.645 121.171 120.400 0.211 0.000 2.422 349 K HA 0.503 4.740 4.320 -0.138 0.000 0.251 349 K C -0.731 175.827 176.600 -0.070 0.000 0.933 349 K CA -0.712 55.668 56.287 0.155 0.000 0.798 349 K CB 3.282 35.955 32.500 0.287 0.000 1.238 349 K HN -0.213 nan 8.250 nan 0.000 0.428 350 V N 0.500 120.349 119.914 -0.109 0.000 2.555 350 V HA 0.861 4.898 4.120 -0.138 0.000 0.302 350 V C 0.312 176.334 176.094 -0.119 0.000 1.038 350 V CA -0.707 61.407 62.300 -0.311 0.000 0.887 350 V CB 1.837 33.460 31.823 -0.334 0.000 0.991 350 V HN 0.952 nan 8.190 nan 0.000 0.434 351 G N 0.984 109.575 108.800 -0.349 0.000 2.646 351 G HA2 0.832 4.710 3.960 -0.138 0.000 0.291 351 G HA3 0.832 4.710 3.960 -0.138 0.000 0.291 351 G C -0.376 174.266 174.900 -0.429 0.000 1.445 351 G CA 0.389 45.443 45.100 -0.077 0.000 0.814 351 G HN 1.488 nan 8.290 nan 0.000 0.495 352 G N -1.752 106.895 108.800 -0.254 0.000 2.255 352 G HA2 0.344 4.221 3.960 -0.138 0.000 0.216 352 G HA3 0.344 4.221 3.960 -0.138 0.000 0.216 352 G C -0.665 174.037 174.900 -0.331 0.000 1.307 352 G CA 0.009 44.730 45.100 -0.632 0.000 1.162 352 G HN 1.580 nan 8.290 nan 0.000 0.494 353 V N 2.120 121.787 119.914 -0.412 0.000 2.585 353 V HA 0.460 4.497 4.120 -0.138 0.000 0.296 353 V C 1.512 177.449 176.094 -0.262 0.000 1.035 353 V CA 0.368 62.514 62.300 -0.257 0.000 1.084 353 V CB 0.578 32.307 31.823 -0.156 0.000 0.953 353 V HN 1.978 nan 8.190 nan 0.000 0.483 354 A N 4.589 127.121 122.820 -0.481 0.000 2.587 354 A HA 0.411 4.648 4.320 -0.138 0.000 0.235 354 A C 0.513 177.973 177.584 -0.207 0.000 1.044 354 A CA 0.834 52.497 52.037 -0.624 0.000 0.754 354 A CB 0.131 18.159 19.000 -1.620 0.000 0.968 354 A HN 1.031 nan 8.150 nan 0.000 0.509 355 S N 0.126 115.822 115.700 -0.006 0.000 2.550 355 S HA 0.436 4.824 4.470 -0.138 0.000 0.270 355 S C 1.025 175.482 174.600 -0.239 0.000 1.145 355 S CA 0.154 58.334 58.200 -0.032 0.000 0.852 355 S CB 1.144 64.293 63.200 -0.086 0.000 1.119 355 S HN 1.794 nan 8.310 nan 0.000 0.465 356 S N 2.751 118.155 115.700 -0.494 0.000 2.465 356 S HA -0.156 4.232 4.470 -0.138 0.000 0.241 356 S C 1.938 176.269 174.600 -0.448 0.000 1.000 356 S CA 1.718 59.359 58.200 -0.932 0.000 0.964 356 S CB -1.153 61.742 63.200 -0.509 0.000 0.763 356 S HN 1.012 nan 8.310 nan 0.000 0.512 357 L N -1.547 119.492 121.223 -0.307 0.000 2.189 357 L HA 0.024 4.281 4.340 -0.138 0.000 0.214 357 L C 2.186 178.853 176.870 -0.337 0.000 1.097 357 L CA 1.530 56.185 54.840 -0.309 0.000 0.764 357 L CB -1.566 40.205 42.059 -0.480 0.000 0.900 357 L HN 0.129 nan 8.230 nan 0.000 0.436 358 Y N -0.745 119.367 120.300 -0.314 0.000 2.352 358 Y HA -0.159 4.303 4.550 -0.146 0.000 0.292 358 Y C 2.365 178.216 175.900 -0.081 0.000 1.136 358 Y CA 1.641 59.614 58.100 -0.210 0.000 1.227 358 Y CB -0.518 37.870 38.460 -0.120 0.000 0.991 358 Y HN 0.291 nan 8.280 nan 0.000 0.545 359 F N 0.514 120.435 119.950 -0.048 0.000 2.202 359 F HA -0.234 4.335 4.527 0.070 0.000 0.301 359 F C 2.333 178.110 175.800 -0.038 0.000 1.082 359 F CA 1.526 59.517 58.000 -0.014 0.000 1.313 359 F CB -0.322 38.649 39.000 -0.048 0.000 1.024 359 F HN 0.006 nan 8.300 nan 0.000 0.495 360 S N -0.046 115.586 115.700 -0.113 0.000 2.556 360 S HA 0.244 4.632 4.470 -0.138 0.000 0.216 360 S C 0.394 174.870 174.600 -0.207 0.000 0.970 360 S CA -0.492 57.609 58.200 -0.164 0.000 0.912 360 S CB -0.874 62.390 63.200 0.107 0.000 0.790 360 S HN 0.216 nan 8.310 nan 0.000 0.504 361 L N 2.201 123.297 121.223 -0.212 0.000 2.371 361 L HA 0.447 4.704 4.340 -0.138 0.000 0.272 361 L C -2.436 174.335 176.870 -0.164 0.000 1.124 361 L CA -2.413 52.296 54.840 -0.219 0.000 0.816 361 L CB 0.141 42.066 42.059 -0.225 0.000 1.129 361 L HN -0.006 nan 8.230 nan 0.000 0.448 362 P HA -0.027 nan 4.420 nan 0.000 0.264 362 P C 0.397 177.664 177.300 -0.054 0.000 1.193 362 P CA -0.103 62.940 63.100 -0.096 0.000 0.763 362 P CB 0.533 32.179 31.700 -0.089 0.000 0.810 363 K N 4.556 124.934 120.400 -0.036 0.000 2.127 363 K HA -0.268 3.969 4.320 -0.138 0.000 0.212 363 K C 1.350 177.953 176.600 0.005 0.000 1.050 363 K CA 1.929 58.210 56.287 -0.010 0.000 0.929 363 K CB -0.016 32.482 32.500 -0.004 0.000 0.715 363 K HN 0.525 nan 8.250 nan 0.000 0.457 364 E N 0.622 120.826 120.200 0.006 0.000 2.482 364 E HA -0.135 4.132 4.350 -0.138 0.000 0.196 364 E C 0.836 177.456 176.600 0.033 0.000 1.047 364 E CA 0.940 57.354 56.400 0.022 0.000 0.869 364 E CB 0.128 29.843 29.700 0.026 0.000 0.836 364 E HN 0.402 nan 8.360 nan 0.000 0.520 365 K N 0.438 120.849 120.400 0.018 0.000 2.353 365 K HA 0.308 4.545 4.320 -0.138 0.000 0.195 365 K C 0.495 177.119 176.600 0.041 0.000 1.031 365 K CA -0.115 56.187 56.287 0.025 0.000 1.079 365 K CB 0.678 33.166 32.500 -0.019 0.000 0.857 365 K HN 0.098 nan 8.250 nan 0.000 0.535 366 I N 2.017 122.616 120.570 0.049 0.000 2.352 366 I HA -0.045 4.042 4.170 -0.138 0.000 0.290 366 I C 1.348 177.508 176.117 0.071 0.000 1.036 366 I CA -0.261 61.097 61.300 0.097 0.000 1.336 366 I CB 1.431 39.499 38.000 0.113 0.000 1.407 366 I HN 0.114 nan 8.210 nan 0.000 0.497 367 S N 5.243 121.022 115.700 0.132 0.000 2.400 367 S HA 0.159 4.547 4.470 -0.138 0.000 0.170 367 S C 0.282 174.833 174.600 -0.082 0.000 0.917 367 S CA 0.143 58.398 58.200 0.093 0.000 1.028 367 S CB -0.047 63.361 63.200 0.348 0.000 0.810 367 S HN 0.634 nan 8.310 nan 0.000 0.504 368 H N -0.179 119.099 119.070 0.347 0.000 2.600 368 H HA 0.639 5.112 4.556 -0.138 0.000 0.357 368 H C -1.171 174.255 175.328 0.163 0.000 1.106 368 H CA -0.625 55.568 56.048 0.242 0.000 1.193 368 H CB 1.610 31.503 29.762 0.219 0.000 1.594 368 H HN 0.325 nan 8.280 nan 0.000 0.526 369 I N 4.457 125.079 120.570 0.086 0.000 2.330 369 I HA 0.285 4.373 4.170 -0.138 0.000 0.289 369 I C -0.424 175.704 176.117 0.019 0.000 1.001 369 I CA -0.381 60.797 61.300 -0.202 0.000 1.193 369 I CB 1.071 38.823 38.000 -0.413 0.000 1.345 369 I HN 0.383 nan 8.210 nan 0.000 0.461 370 I N 6.420 126.953 120.570 -0.062 0.000 2.328 370 I HA 0.306 4.393 4.170 -0.138 0.000 0.287 370 I C -0.578 175.470 176.117 -0.115 0.000 1.012 370 I CA -0.326 60.992 61.300 0.032 0.000 1.195 370 I CB 0.701 38.745 38.000 0.073 0.000 1.350 370 I HN 0.362 nan 8.210 nan 0.000 0.464 371 F N 4.360 124.313 119.950 0.005 0.000 2.411 371 F HA 0.284 4.721 4.527 -0.150 0.000 0.350 371 F C 1.274 177.039 175.800 -0.059 0.000 1.114 371 F CA -0.525 57.486 58.000 0.019 0.000 1.135 371 F CB 1.321 40.403 39.000 0.136 0.000 1.120 371 F HN 0.423 nan 8.300 nan 0.000 0.495 372 T N -0.464 113.976 114.554 -0.190 0.000 2.847 372 T HA 0.322 4.589 4.350 -0.138 0.000 0.279 372 T C 0.236 174.888 174.700 -0.080 0.000 0.984 372 T CA -1.009 60.677 62.100 -0.690 0.000 0.988 372 T CB 1.217 69.201 68.868 -1.473 0.000 1.040 372 T HN 0.419 nan 8.240 nan 0.000 0.528 373 S N 2.190 117.854 115.700 -0.060 0.000 2.549 373 S HA 0.458 4.845 4.470 -0.138 0.000 0.279 373 S C 0.217 175.004 174.600 0.312 0.000 1.321 373 S CA -0.587 57.873 58.200 0.433 0.000 1.054 373 S CB -0.428 63.179 63.200 0.679 0.000 0.899 373 S HN 0.954 nan 8.310 nan 0.000 0.497 374 N N 1.839 120.708 118.700 0.281 0.000 3.522 374 N HA 0.346 5.003 4.740 -0.138 0.000 0.328 374 N C 0.243 175.850 175.510 0.162 0.000 1.623 374 N CA -0.902 52.266 53.050 0.197 0.000 0.812 374 N CB 0.269 38.850 38.487 0.157 0.000 2.008 374 N HN 0.228 nan 8.380 nan 0.000 0.601 375 K N -0.541 119.928 120.400 0.115 0.000 2.026 375 K HA -0.112 4.125 4.320 -0.138 0.000 0.208 375 K C 1.453 178.095 176.600 0.068 0.000 1.048 375 K CA 1.916 58.254 56.287 0.085 0.000 0.929 375 K CB -0.227 32.312 32.500 0.064 0.000 0.713 375 K HN 0.498 nan 8.250 nan 0.000 0.439 376 Q N -0.206 119.635 119.800 0.068 0.000 2.137 376 Q HA -0.001 4.257 4.340 -0.138 0.000 0.198 376 Q C 0.094 176.111 176.000 0.029 0.000 0.960 376 Q CA 0.530 56.357 55.803 0.040 0.000 0.847 376 Q CB 0.493 29.255 28.738 0.040 0.000 0.915 376 Q HN -0.023 nan 8.270 nan 0.000 0.448 377 V N 1.646 121.610 119.914 0.082 0.000 2.313 377 V HA 0.220 4.257 4.120 -0.138 0.000 0.278 377 V C 0.004 176.175 176.094 0.128 0.000 1.017 377 V CA -0.312 62.036 62.300 0.080 0.000 0.823 377 V CB 1.355 33.295 31.823 0.195 0.000 1.010 377 V HN 0.162 nan 8.190 nan 0.000 0.443 378 K N 2.791 123.138 120.400 -0.089 0.000 2.592 378 K HA 0.389 4.626 4.320 -0.138 0.000 0.203 378 K C 0.070 176.196 176.600 -0.790 0.000 1.070 378 K CA 0.012 56.219 56.287 -0.133 0.000 1.062 378 K CB 1.127 33.624 32.500 -0.004 0.000 0.814 378 K HN 0.779 nan 8.250 nan 0.000 0.502 379 S N -1.427 113.472 115.700 -1.334 0.000 2.645 379 S HA 0.131 4.518 4.470 -0.138 0.000 0.268 379 S C 0.191 174.302 174.600 -0.815 0.000 1.110 379 S CA -0.951 56.423 58.200 -1.376 0.000 0.823 379 S CB 1.431 64.290 63.200 -0.570 0.000 1.091 379 S HN 0.086 nan 8.310 nan 0.000 0.466 380 K N 0.845 121.005 120.400 -0.399 0.000 2.103 380 K HA -0.180 4.057 4.320 -0.138 0.000 0.207 380 K C 1.884 178.364 176.600 -0.200 0.000 1.048 380 K CA 2.096 58.298 56.287 -0.141 0.000 0.930 380 K CB -0.463 32.023 32.500 -0.023 0.000 0.716 380 K HN 0.726 nan 8.250 nan 0.000 0.444 381 E N 0.626 120.706 120.200 -0.200 0.000 2.085 381 E HA -0.243 4.025 4.350 -0.138 0.000 0.194 381 E C 1.425 177.905 176.600 -0.200 0.000 0.994 381 E CA 1.867 58.163 56.400 -0.173 0.000 0.801 381 E CB -0.101 29.515 29.700 -0.139 0.000 0.743 381 E HN 0.313 nan 8.360 nan 0.000 0.453 382 D N 0.422 120.683 120.400 -0.232 0.000 2.123 382 D HA -0.185 4.373 4.640 -0.138 0.000 0.196 382 D C 1.910 178.042 176.300 -0.281 0.000 0.992 382 D CA 1.645 55.515 54.000 -0.218 0.000 0.833 382 D CB -0.347 40.329 40.800 -0.208 0.000 0.954 382 D HN 0.390 nan 8.370 nan 0.000 0.455 383 A N 0.670 123.261 122.820 -0.381 0.000 1.930 383 A HA -0.074 4.164 4.320 -0.138 0.000 0.217 383 A C 2.338 179.484 177.584 -0.730 0.000 1.175 383 A CA 0.650 52.226 52.037 -0.769 0.000 0.627 383 A CB -0.654 17.822 19.000 -0.874 0.000 0.815 383 A HN 0.213 nan 8.150 nan 0.000 0.443 384 L N -0.210 120.764 121.223 -0.414 0.000 2.551 384 L HA -0.055 4.203 4.340 -0.138 0.000 0.228 384 L C 1.068 177.804 176.870 -0.224 0.000 1.153 384 L CA 0.454 55.127 54.840 -0.278 0.000 0.851 384 L CB -0.307 41.648 42.059 -0.174 0.000 0.959 384 L HN 0.344 nan 8.230 nan 0.000 0.451 385 N N -0.508 118.052 118.700 -0.234 0.000 2.203 385 N HA -0.003 4.654 4.740 -0.138 0.000 0.207 385 N C 0.278 175.678 175.510 -0.183 0.000 1.130 385 N CA 0.008 52.954 53.050 -0.172 0.000 0.861 385 N CB 0.021 38.427 38.487 -0.135 0.000 1.005 385 N HN 0.253 nan 8.380 nan 0.000 0.507 386 N N 2.947 121.484 118.700 -0.272 0.000 2.412 386 N HA -0.020 4.637 4.740 -0.138 0.000 0.258 386 N C -1.534 173.829 175.510 -0.244 0.000 1.236 386 N CA -0.808 52.075 53.050 -0.278 0.000 0.882 386 N CB 1.615 39.853 38.487 -0.414 0.000 1.066 386 N HN -0.018 nan 8.380 nan 0.000 0.465 387 P HA -0.190 nan 4.420 nan 0.000 0.216 387 P C 1.118 178.395 177.300 -0.039 0.000 1.153 387 P CA 1.764 64.820 63.100 -0.072 0.000 0.858 387 P CB -0.290 31.402 31.700 -0.013 0.000 0.789 388 Y N -0.874 119.435 120.300 0.015 0.000 2.314 388 Y HA -0.004 4.435 4.550 -0.184 0.000 0.293 388 Y C 2.050 178.018 175.900 0.114 0.000 1.129 388 Y CA 0.364 58.471 58.100 0.011 0.000 1.201 388 Y CB -1.957 36.495 38.460 -0.013 0.000 0.999 388 Y HN -0.308 nan 8.280 nan 0.000 0.541 389 V N 1.642 121.406 119.914 -0.250 0.000 2.407 389 V HA -0.280 3.757 4.120 -0.138 0.000 0.248 389 V C 2.356 178.455 176.094 0.009 0.000 1.055 389 V CA 2.173 64.439 62.300 -0.057 0.000 1.049 389 V CB -0.646 31.056 31.823 -0.201 0.000 0.662 389 V HN 0.431 nan 8.190 nan 0.000 0.455 390 K N -0.153 120.229 120.400 -0.030 0.000 2.026 390 K HA -0.144 4.093 4.320 -0.138 0.000 0.208 390 K C 2.108 178.759 176.600 0.085 0.000 1.048 390 K CA 1.562 57.854 56.287 0.008 0.000 0.929 390 K CB -0.547 31.944 32.500 -0.016 0.000 0.713 390 K HN 0.373 nan 8.250 nan 0.000 0.439 391 V N 1.923 121.916 119.914 0.131 0.000 2.287 391 V HA -0.291 3.746 4.120 -0.138 0.000 0.248 391 V C 2.390 178.635 176.094 0.251 0.000 1.053 391 V CA 1.837 64.266 62.300 0.215 0.000 1.027 391 V CB -0.468 31.469 31.823 0.191 0.000 0.646 391 V HN 0.324 nan 8.190 nan 0.000 0.447 392 M N -0.879 118.884 119.600 0.272 0.000 2.065 392 M HA -0.208 4.190 4.480 -0.138 0.000 0.259 392 M C 2.498 178.871 176.300 0.122 0.000 1.069 392 M CA 1.933 57.357 55.300 0.206 0.000 1.110 392 M CB -0.512 32.235 32.600 0.245 0.000 1.328 392 M HN 0.119 nan 8.290 nan 0.000 0.405 393 R N -0.250 120.308 120.500 0.098 0.000 2.115 393 R HA -0.073 4.185 4.340 -0.138 0.000 0.230 393 R C 2.351 178.690 176.300 0.064 0.000 1.111 393 R CA 0.970 57.107 56.100 0.062 0.000 0.976 393 R CB -0.121 30.199 30.300 0.032 0.000 0.870 393 R HN 0.280 nan 8.270 nan 0.000 0.445 394 R N 0.613 121.165 120.500 0.086 0.000 2.091 394 R HA -0.099 4.158 4.340 -0.138 0.000 0.238 394 R C 2.061 178.420 176.300 0.097 0.000 1.136 394 R CA 1.181 57.337 56.100 0.094 0.000 0.959 394 R CB -0.353 30.026 30.300 0.132 0.000 0.856 394 R HN 0.248 nan 8.270 nan 0.000 0.437 395 L N -0.684 120.608 121.223 0.115 0.000 2.554 395 L HA 0.079 4.336 4.340 -0.138 0.000 0.226 395 L C 1.248 178.152 176.870 0.057 0.000 1.137 395 L CA 0.687 55.583 54.840 0.094 0.000 0.863 395 L CB 0.059 42.176 42.059 0.097 0.000 0.985 395 L HN 0.451 nan 8.230 nan 0.000 0.451 396 G N -0.356 108.475 108.800 0.052 0.000 2.148 396 G HA2 -0.279 3.598 3.960 -0.138 0.000 0.254 396 G HA3 -0.279 3.598 3.960 -0.138 0.000 0.254 396 G C 0.868 175.786 174.900 0.030 0.000 0.981 396 G CA 0.308 45.431 45.100 0.038 0.000 0.670 396 G HN 0.192 nan 8.290 nan 0.000 0.528 397 I N 0.543 121.131 120.570 0.029 0.000 2.226 397 I HA 0.083 4.170 4.170 -0.138 0.000 0.245 397 I C 1.794 177.927 176.117 0.027 0.000 1.100 397 I CA 1.858 63.167 61.300 0.015 0.000 1.374 397 I CB -0.941 37.057 38.000 -0.002 0.000 1.057 397 I HN 0.644 nan 8.210 nan 0.000 0.413 398 I N -2.545 118.049 120.570 0.040 0.000 2.828 398 I HA 0.537 4.624 4.170 -0.138 0.000 0.302 398 I C -0.832 175.302 176.117 0.029 0.000 1.101 398 I CA -0.995 60.326 61.300 0.035 0.000 1.031 398 I CB 2.516 40.546 38.000 0.050 0.000 1.231 398 I HN -0.214 nan 8.210 nan 0.000 0.427 399 D N 2.318 122.730 120.400 0.020 0.000 2.229 399 D HA 0.181 4.738 4.640 -0.138 0.000 0.249 399 D C 1.164 177.477 176.300 0.023 0.000 1.027 399 D CA -0.376 53.636 54.000 0.020 0.000 0.923 399 D CB 1.366 42.176 40.800 0.017 0.000 1.174 399 D HN 0.647 nan 8.370 nan 0.000 0.443 400 E N 1.102 121.312 120.200 0.017 0.000 2.171 400 E HA -0.244 4.023 4.350 -0.138 0.000 0.197 400 E C 1.706 178.326 176.600 0.034 0.000 0.997 400 E CA 1.203 57.610 56.400 0.011 0.000 0.810 400 E CB -0.792 28.906 29.700 -0.004 0.000 0.738 400 E HN 0.450 nan 8.360 nan 0.000 0.467 401 S N 0.522 116.249 115.700 0.045 0.000 2.469 401 S HA -0.152 4.236 4.470 -0.138 0.000 0.238 401 S C 1.843 176.526 174.600 0.140 0.000 0.998 401 S CA 0.880 59.127 58.200 0.078 0.000 0.957 401 S CB -0.219 63.025 63.200 0.072 0.000 0.764 401 S HN 0.284 nan 8.310 nan 0.000 0.514 402 Q N 0.236 120.094 119.800 0.097 0.000 2.424 402 Q HA 0.233 4.490 4.340 -0.138 0.000 0.204 402 Q C -0.455 175.650 176.000 0.175 0.000 0.933 402 Q CA 0.192 56.056 55.803 0.101 0.000 0.929 402 Q CB 0.409 29.138 28.738 -0.016 0.000 1.037 402 Q HN 0.407 nan 8.270 nan 0.000 0.511 403 V N 2.390 122.389 119.914 0.143 0.000 2.348 403 V HA 0.195 4.233 4.120 -0.138 0.000 0.270 403 V C -0.252 175.943 176.094 0.169 0.000 1.037 403 V CA -0.207 62.194 62.300 0.168 0.000 0.872 403 V CB 1.063 32.920 31.823 0.056 0.000 1.002 403 V HN 0.157 nan 8.190 nan 0.000 0.464 404 I N 5.253 125.961 120.570 0.229 0.000 2.378 404 I HA 0.354 4.441 4.170 -0.138 0.000 0.291 404 I C -0.309 175.969 176.117 0.268 0.000 0.992 404 I CA -0.481 60.921 61.300 0.171 0.000 1.154 404 I CB 1.620 39.660 38.000 0.066 0.000 1.315 404 I HN 0.472 nan 8.210 nan 0.000 0.448 405 F N 7.513 127.508 119.950 0.074 0.000 2.438 405 F HA 0.157 4.599 4.527 -0.140 0.000 0.356 405 F C 1.307 177.152 175.800 0.076 0.000 1.099 405 F CA -0.734 57.332 58.000 0.111 0.000 1.185 405 F CB 0.740 39.766 39.000 0.045 0.000 1.115 405 F HN 0.622 nan 8.300 nan 0.000 0.526 406 W N 5.913 126.796 121.300 -0.694 0.000 2.313 406 W HA -0.274 4.303 4.660 -0.139 0.000 0.293 406 W C 1.477 177.740 176.519 -0.427 0.000 1.216 406 W CA 1.618 58.642 57.345 -0.534 0.000 1.223 406 W CB -1.195 27.903 29.460 -0.602 0.000 1.138 406 W HN 0.631 nan 8.180 nan 0.000 0.535 407 D N 1.953 121.532 120.400 -1.368 0.000 2.221 407 D HA -0.232 4.325 4.640 -0.138 0.000 0.204 407 D C 1.901 177.941 176.300 -0.433 0.000 0.982 407 D CA 2.627 56.043 54.000 -0.974 0.000 0.857 407 D CB -0.953 39.493 40.800 -0.589 0.000 0.934 407 D HN 0.283 nan 8.370 nan 0.000 0.475 408 S N -0.618 114.919 115.700 -0.271 0.000 2.561 408 S HA 0.057 4.444 4.470 -0.138 0.000 0.225 408 S C 1.002 175.481 174.600 -0.202 0.000 0.977 408 S CA -0.449 57.657 58.200 -0.157 0.000 0.926 408 S CB -0.557 62.598 63.200 -0.075 0.000 0.769 408 S HN 0.252 nan 8.310 nan 0.000 0.533 409 L N 3.202 124.254 121.223 -0.284 0.000 2.257 409 L HA 0.391 4.648 4.340 -0.138 0.000 0.290 409 L C 0.383 177.154 176.870 -0.166 0.000 1.044 409 L CA -0.775 53.822 54.840 -0.405 0.000 0.810 409 L CB 1.070 42.783 42.059 -0.577 0.000 1.193 409 L HN 0.290 nan 8.230 nan 0.000 0.425 410 K N 3.042 123.454 120.400 0.019 0.000 2.219 410 K HA 0.199 4.436 4.320 -0.138 0.000 0.258 410 K C -0.438 176.279 176.600 0.195 0.000 1.008 410 K CA -0.746 55.601 56.287 0.101 0.000 0.928 410 K CB 0.826 33.374 32.500 0.080 0.000 0.983 410 K HN 0.331 nan 8.250 nan 0.000 0.484 411 Q N 2.096 121.950 119.800 0.090 0.000 2.296 411 Q HA 0.174 4.432 4.340 -0.138 0.000 0.263 411 Q C -0.102 175.916 176.000 0.031 0.000 1.026 411 Q CA 0.169 56.017 55.803 0.075 0.000 0.912 411 Q CB 0.635 29.404 28.738 0.052 0.000 1.198 411 Q HN 0.533 nan 8.270 nan 0.000 0.407 412 L N 0.000 121.221 121.223 -0.004 0.000 2.949 412 L HA 0.000 4.257 4.340 -0.138 0.000 0.249 412 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 412 L CB 0.000 41.943 42.059 -0.193 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502