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 2ihz_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 KISHIIFTSX DATA SEQUENCE XXXXXXXXAL 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 0.000 176.294 176.300 -0.010 0.000 1.140 25 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 25 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 26 K N 1.842 122.224 120.400 -0.029 0.000 2.513 26 K HA 0.837 5.367 4.320 0.351 0.000 0.251 26 K C -0.847 175.688 176.600 -0.108 0.000 0.939 26 K CA -0.300 55.952 56.287 -0.059 0.000 0.793 26 K CB 2.170 34.638 32.500 -0.054 0.000 1.241 26 K HN 0.916 nan 8.250 nan 0.000 0.431 27 T N 4.673 119.159 114.554 -0.113 0.000 2.806 27 T HA 0.417 4.977 4.350 0.351 0.000 0.290 27 T C -0.072 174.428 174.700 -0.334 0.000 0.966 27 T CA -0.298 61.724 62.100 -0.129 0.000 1.060 27 T CB 0.221 69.106 68.868 0.028 0.000 0.927 27 T HN 0.395 nan 8.240 nan 0.000 0.485 28 I N 2.730 123.106 120.570 -0.324 0.000 2.406 28 I HA 0.290 4.670 4.170 0.351 0.000 0.290 28 I C 0.291 176.237 176.117 -0.284 0.000 0.999 28 I CA -0.726 60.314 61.300 -0.433 0.000 1.124 28 I CB 1.898 39.605 38.000 -0.487 0.000 1.289 28 I HN 0.473 nan 8.210 nan 0.000 0.441 29 T N 7.174 121.580 114.554 -0.247 0.000 2.767 29 T HA 0.573 5.133 4.350 0.351 0.000 0.288 29 T C -0.323 174.054 174.700 -0.538 0.000 0.963 29 T CA -0.386 61.531 62.100 -0.305 0.000 1.019 29 T CB 0.769 69.494 68.868 -0.238 0.000 0.923 29 T HN 0.149 nan 8.240 nan 0.000 0.468 30 L N 3.798 124.726 121.223 -0.491 0.000 2.322 30 L HA 0.470 5.020 4.340 0.351 0.000 0.281 30 L C -0.953 175.624 176.870 -0.489 0.000 1.014 30 L CA -0.651 53.911 54.840 -0.464 0.000 0.815 30 L CB 0.875 42.767 42.059 -0.279 0.000 1.247 30 L HN 0.585 nan 8.230 nan 0.000 0.421 31 Y N 4.465 124.569 120.300 -0.326 0.000 2.478 31 Y HA 0.612 5.372 4.550 0.350 0.000 0.329 31 Y C -0.492 175.334 175.900 -0.123 0.000 0.967 31 Y CA -0.636 57.305 58.100 -0.265 0.000 1.255 31 Y CB 0.854 39.030 38.460 -0.474 0.000 1.103 31 Y HN 0.320 nan 8.280 nan 0.000 0.497 32 L N 3.624 124.901 121.223 0.090 0.000 2.356 32 L HA 0.679 5.229 4.340 0.351 0.000 0.277 32 L C -1.081 175.843 176.870 0.090 0.000 0.996 32 L CA -0.697 54.183 54.840 0.067 0.000 0.822 32 L CB 2.158 44.229 42.059 0.020 0.000 1.256 32 L HN 0.427 nan 8.230 nan 0.000 0.413 33 D N 3.592 124.046 120.400 0.090 0.000 2.521 33 D HA 0.180 5.031 4.640 0.351 0.000 0.195 33 D C -2.339 174.013 176.300 0.085 0.000 1.286 33 D CA -0.768 53.292 54.000 0.100 0.000 0.854 33 D CB 2.526 43.392 40.800 0.110 0.000 1.723 33 D HN 0.120 nan 8.370 nan 0.000 0.550 34 P HA 0.164 nan 4.420 nan 0.000 0.236 34 P C 0.226 177.542 177.300 0.026 0.000 1.177 34 P CA 0.295 63.385 63.100 -0.016 0.000 0.773 34 P CB 0.591 32.197 31.700 -0.158 0.000 0.878 35 A N -0.189 122.689 122.820 0.096 0.000 3.847 35 A HA 0.599 5.129 4.320 0.351 0.000 0.152 35 A C 1.675 179.377 177.584 0.196 0.000 1.527 35 A CA 0.233 52.354 52.037 0.140 0.000 1.022 35 A CB -0.181 18.924 19.000 0.176 0.000 1.715 35 A HN -0.047 nan 8.150 nan 0.000 0.650 36 S N -1.951 113.879 115.700 0.217 0.000 2.807 36 S HA 0.134 4.814 4.470 0.351 0.000 0.247 36 S C 1.649 176.413 174.600 0.273 0.000 1.078 36 S CA 0.284 58.653 58.200 0.283 0.000 0.867 36 S CB -0.299 63.005 63.200 0.174 0.000 0.797 36 S HN 0.370 nan 8.310 nan 0.000 0.515 37 L N 2.957 124.312 121.223 0.220 0.000 2.027 37 L HA 0.116 4.666 4.340 0.351 0.000 0.206 37 L C -1.330 175.625 176.870 0.142 0.000 1.074 37 L CA 1.740 56.718 54.840 0.230 0.000 0.745 37 L CB -1.616 40.597 42.059 0.257 0.000 0.898 37 L HN 0.137 nan 8.230 nan 0.000 0.433 38 P HA -0.116 nan 4.420 nan 0.000 0.216 38 P C 1.590 178.748 177.300 -0.236 0.000 1.153 38 P CA 1.869 64.939 63.100 -0.050 0.000 0.848 38 P CB -0.106 31.660 31.700 0.111 0.000 0.787 39 A N -0.607 122.162 122.820 -0.085 0.000 1.908 39 A HA -0.207 4.323 4.320 0.351 0.000 0.218 39 A C 2.149 179.480 177.584 -0.422 0.000 1.181 39 A CA 1.522 53.431 52.037 -0.212 0.000 0.627 39 A CB -1.748 17.236 19.000 -0.028 0.000 0.818 39 A HN 0.104 nan 8.150 nan 0.000 0.445 40 L N 0.785 121.852 121.223 -0.260 0.000 2.013 40 L HA -0.228 4.323 4.340 0.351 0.000 0.212 40 L C 2.135 178.956 176.870 -0.080 0.000 1.073 40 L CA 2.139 56.896 54.840 -0.139 0.000 0.753 40 L CB -0.786 41.365 42.059 0.155 0.000 0.890 40 L HN 0.445 nan 8.230 nan 0.000 0.432 41 N N -1.052 117.525 118.700 -0.205 0.000 2.142 41 N HA -0.190 4.761 4.740 0.351 0.000 0.186 41 N C 1.725 176.971 175.510 -0.439 0.000 1.023 41 N CA 1.336 54.178 53.050 -0.346 0.000 0.852 41 N CB -0.108 38.061 38.487 -0.531 0.000 0.998 41 N HN 0.576 nan 8.380 nan 0.000 0.424 42 Q N 0.697 120.146 119.800 -0.585 0.000 2.119 42 Q HA 0.021 4.572 4.340 0.351 0.000 0.201 42 Q C 2.190 177.870 176.000 -0.534 0.000 0.972 42 Q CA 0.721 56.188 55.803 -0.561 0.000 0.847 42 Q CB -0.043 28.411 28.738 -0.473 0.000 0.903 42 Q HN 0.352 nan 8.270 nan 0.000 0.433 43 L N -0.218 120.799 121.223 -0.344 0.000 2.201 43 L HA -0.155 4.395 4.340 0.351 0.000 0.212 43 L C 2.369 179.339 176.870 0.167 0.000 1.105 43 L CA 0.442 55.212 54.840 -0.116 0.000 0.775 43 L CB -0.228 41.683 42.059 -0.246 0.000 0.913 43 L HN 0.330 nan 8.230 nan 0.000 0.440 44 M N 0.505 120.194 119.600 0.148 0.000 2.132 44 M HA -0.213 4.478 4.480 0.351 0.000 0.263 44 M C 1.730 178.005 176.300 -0.041 0.000 1.065 44 M CA 1.915 57.220 55.300 0.008 0.000 1.122 44 M CB -0.412 32.087 32.600 -0.169 0.000 1.365 44 M HN 0.160 nan 8.290 nan 0.000 0.411 45 D N -0.928 119.428 120.400 -0.074 0.000 2.123 45 D HA -0.236 4.615 4.640 0.351 0.000 0.196 45 D C 1.811 178.141 176.300 0.050 0.000 0.992 45 D CA 1.537 55.527 54.000 -0.016 0.000 0.833 45 D CB -0.279 40.527 40.800 0.011 0.000 0.954 45 D HN 0.396 nan 8.370 nan 0.000 0.455 46 F N 1.000 120.837 119.950 -0.187 0.000 2.102 46 F HA -0.146 4.592 4.527 0.351 0.000 0.298 46 F C 2.265 178.076 175.800 0.018 0.000 1.105 46 F CA 1.661 59.619 58.000 -0.071 0.000 1.239 46 F CB -1.006 37.916 39.000 -0.131 0.000 0.991 46 F HN -0.067 nan 8.300 nan 0.000 0.474 47 T N 0.501 114.988 114.554 -0.111 0.000 2.684 47 T HA -0.265 4.295 4.350 0.351 0.000 0.267 47 T C 1.855 176.407 174.700 -0.248 0.000 1.036 47 T CA 1.945 63.926 62.100 -0.197 0.000 1.148 47 T CB -0.402 68.558 68.868 0.153 0.000 0.863 47 T HN 0.411 nan 8.240 nan 0.000 0.436 48 Q N 0.767 120.486 119.800 -0.135 0.000 2.170 48 Q HA -0.004 4.546 4.340 0.351 0.000 0.203 48 Q C 1.480 177.408 176.000 -0.119 0.000 0.976 48 Q CA 0.815 56.547 55.803 -0.120 0.000 0.858 48 Q CB -0.021 28.672 28.738 -0.076 0.000 0.907 48 Q HN 0.415 nan 8.270 nan 0.000 0.433 49 N N 0.653 119.293 118.700 -0.100 0.000 2.279 49 N HA 0.002 4.952 4.740 0.351 0.000 0.226 49 N C 0.341 175.801 175.510 -0.083 0.000 1.126 49 N CA 0.085 53.097 53.050 -0.063 0.000 0.846 49 N CB 0.087 38.577 38.487 0.004 0.000 1.050 49 N HN 0.468 nan 8.380 nan 0.000 0.502 50 N N -0.042 118.503 118.700 -0.259 0.000 2.494 50 N HA -0.034 4.916 4.740 0.351 0.000 0.182 50 N C 1.154 176.608 175.510 -0.092 0.000 1.076 50 N CA 0.235 53.082 53.050 -0.340 0.000 0.908 50 N CB 0.246 38.126 38.487 -1.010 0.000 0.967 50 N HN -0.067 nan 8.380 nan 0.000 0.449 51 E N 1.288 121.426 120.200 -0.103 0.000 2.106 51 E HA -0.128 4.433 4.350 0.351 0.000 0.192 51 E C -0.169 176.434 176.600 0.004 0.000 0.984 51 E CA 0.689 57.048 56.400 -0.068 0.000 0.806 51 E CB -0.351 29.305 29.700 -0.075 0.000 0.750 51 E HN 0.418 nan 8.360 nan 0.000 0.458 52 D N 1.208 121.646 120.400 0.063 0.000 2.342 52 D HA -0.040 4.811 4.640 0.351 0.000 0.260 52 D C 0.568 177.018 176.300 0.250 0.000 1.278 52 D CA 0.092 54.163 54.000 0.119 0.000 0.910 52 D CB 0.503 41.365 40.800 0.104 0.000 1.079 52 D HN -0.230 nan 8.370 nan 0.000 0.496 53 K N 1.829 122.314 120.400 0.141 0.000 2.426 53 K HA 0.017 4.547 4.320 0.351 0.000 0.193 53 K C 1.483 178.218 176.600 0.225 0.000 1.028 53 K CA 0.459 56.806 56.287 0.100 0.000 1.047 53 K CB 0.275 32.685 32.500 -0.150 0.000 0.821 53 K HN 0.526 nan 8.250 nan 0.000 0.513 54 T N -3.831 110.849 114.554 0.210 0.000 2.975 54 T HA 0.048 4.608 4.350 0.351 0.000 0.257 54 T C 0.578 175.387 174.700 0.183 0.000 1.003 54 T CA -0.345 61.858 62.100 0.173 0.000 0.932 54 T CB -0.365 68.569 68.868 0.110 0.000 1.087 54 T HN 0.134 nan 8.240 nan 0.000 0.512 55 H N 4.238 123.383 119.070 0.126 0.000 3.107 55 H HA 0.268 5.034 4.556 0.350 0.000 0.301 55 H C -2.714 172.636 175.328 0.037 0.000 0.981 55 H CA -1.144 54.944 56.048 0.067 0.000 1.443 55 H CB 0.336 30.140 29.762 0.069 0.000 1.479 55 H HN 0.099 nan 8.280 nan 0.000 0.564 56 P HA 0.092 nan 4.420 nan 0.000 0.267 56 P C -0.883 176.240 177.300 -0.295 0.000 1.209 56 P CA 0.421 63.328 63.100 -0.321 0.000 0.763 56 P CB 0.514 31.833 31.700 -0.635 0.000 0.816 57 R N 3.300 123.718 120.500 -0.136 0.000 2.575 57 R HA 0.605 5.155 4.340 0.351 0.000 0.293 57 R C -0.619 175.507 176.300 -0.291 0.000 0.983 57 R CA -0.698 55.237 56.100 -0.274 0.000 0.887 57 R CB 1.928 32.069 30.300 -0.266 0.000 1.184 57 R HN 0.431 nan 8.270 nan 0.000 0.445 58 I N 3.348 123.652 120.570 -0.444 0.000 2.382 58 I HA 0.326 4.706 4.170 0.351 0.000 0.285 58 I C -0.846 175.015 176.117 -0.426 0.000 1.007 58 I CA -0.577 60.531 61.300 -0.320 0.000 1.142 58 I CB 1.075 38.937 38.000 -0.229 0.000 1.289 58 I HN 0.381 nan 8.210 nan 0.000 0.453 59 F N 3.862 123.670 119.950 -0.237 0.000 2.391 59 F HA 0.477 5.213 4.527 0.348 0.000 0.359 59 F C 1.100 176.932 175.800 0.053 0.000 1.122 59 F CA -0.444 57.513 58.000 -0.073 0.000 1.120 59 F CB 1.600 40.547 39.000 -0.087 0.000 1.142 59 F HN 0.503 nan 8.300 nan 0.000 0.483 60 G N 5.830 114.738 108.800 0.181 0.000 4.928 60 G HA2 0.472 4.643 3.960 0.351 0.000 0.321 60 G HA3 0.472 4.643 3.960 0.351 0.000 0.321 60 G C -0.714 174.281 174.900 0.158 0.000 1.455 60 G CA -0.346 44.843 45.100 0.150 0.000 1.081 60 G HN 0.520 nan 8.290 nan 0.000 0.569 61 L N 1.227 122.584 121.223 0.223 0.000 2.283 61 L HA 0.233 4.783 4.340 0.351 0.000 0.281 61 L C 1.342 178.327 176.870 0.192 0.000 1.033 61 L CA -0.585 54.388 54.840 0.221 0.000 0.848 61 L CB 1.500 43.720 42.059 0.268 0.000 1.226 61 L HN 0.193 nan 8.230 nan 0.000 0.429 62 S N 1.427 117.205 115.700 0.130 0.000 2.399 62 S HA -0.073 4.607 4.470 0.351 0.000 0.231 62 S C 1.722 176.344 174.600 0.037 0.000 1.022 62 S CA 1.260 59.500 58.200 0.067 0.000 0.983 62 S CB -0.084 63.133 63.200 0.028 0.000 0.803 62 S HN 0.585 nan 8.310 nan 0.000 0.480 63 R N -0.486 120.044 120.500 0.049 0.000 2.317 63 R HA 0.250 4.800 4.340 0.351 0.000 0.208 63 R C -0.845 175.184 176.300 -0.450 0.000 0.914 63 R CA 0.199 56.191 56.100 -0.180 0.000 1.060 63 R CB 0.199 30.354 30.300 -0.242 0.000 1.015 63 R HN 0.300 nan 8.270 nan 0.000 0.498 64 F N 0.596 120.533 119.950 -0.022 0.000 2.518 64 F HA 0.298 5.042 4.527 0.362 0.000 0.323 64 F C -0.011 175.742 175.800 -0.079 0.000 1.129 64 F CA -1.272 56.695 58.000 -0.055 0.000 0.920 64 F CB 1.699 40.663 39.000 -0.059 0.000 1.160 64 F HN -0.375 nan 8.300 nan 0.000 0.440 65 K N 4.493 124.908 120.400 0.024 0.000 2.293 65 K HA 0.442 4.972 4.320 0.351 0.000 0.267 65 K C -0.806 175.733 176.600 -0.102 0.000 1.010 65 K CA -0.374 55.865 56.287 -0.081 0.000 0.875 65 K CB 0.334 32.759 32.500 -0.125 0.000 1.106 65 K HN 0.454 nan 8.250 nan 0.000 0.450 66 I N 6.878 127.347 120.570 -0.168 0.000 2.664 66 I HA 0.077 4.458 4.170 0.351 0.000 0.284 66 I C -1.893 174.122 176.117 -0.170 0.000 1.154 66 I CA -2.167 59.019 61.300 -0.189 0.000 1.402 66 I CB -0.182 37.683 38.000 -0.226 0.000 1.395 66 I HN 0.525 nan 8.210 nan 0.000 0.545 67 P HA 0.022 nan 4.420 nan 0.000 0.265 67 P C 0.514 177.774 177.300 -0.066 0.000 1.187 67 P CA 0.007 63.046 63.100 -0.103 0.000 0.766 67 P CB 0.728 32.370 31.700 -0.097 0.000 0.820 68 D N 1.777 122.141 120.400 -0.060 0.000 2.133 68 D HA -0.177 4.674 4.640 0.351 0.000 0.195 68 D C 1.493 177.807 176.300 0.024 0.000 0.997 68 D CA 1.385 55.369 54.000 -0.025 0.000 0.840 68 D CB -0.501 40.280 40.800 -0.032 0.000 0.947 68 D HN 0.510 nan 8.370 nan 0.000 0.452 69 N N 0.632 119.342 118.700 0.017 0.000 2.520 69 N HA -0.116 4.835 4.740 0.351 0.000 0.185 69 N C 1.758 177.324 175.510 0.093 0.000 1.068 69 N CA 0.427 53.502 53.050 0.043 0.000 0.911 69 N CB -0.259 38.243 38.487 0.024 0.000 0.961 69 N HN 0.308 nan 8.380 nan 0.000 0.446 70 I N 0.472 121.104 120.570 0.103 0.000 2.556 70 I HA 0.017 4.397 4.170 0.351 0.000 0.251 70 I C 2.162 178.502 176.117 0.371 0.000 1.105 70 I CA 0.155 61.595 61.300 0.234 0.000 1.436 70 I CB -0.004 38.048 38.000 0.087 0.000 1.139 70 I HN -0.077 nan 8.210 nan 0.000 0.438 71 I N 1.326 122.041 120.570 0.241 0.000 2.145 71 I HA -0.363 4.017 4.170 0.351 0.000 0.244 71 I C 2.634 178.920 176.117 0.281 0.000 1.075 71 I CA 2.277 63.744 61.300 0.278 0.000 1.332 71 I CB -0.740 37.373 38.000 0.188 0.000 1.033 71 I HN 0.407 nan 8.210 nan 0.000 0.410 72 T N -2.062 112.604 114.554 0.186 0.000 3.007 72 T HA -0.174 4.386 4.350 0.351 0.000 0.270 72 T C 1.602 176.364 174.700 0.104 0.000 1.107 72 T CA 0.884 63.059 62.100 0.126 0.000 1.118 72 T CB -0.268 68.646 68.868 0.077 0.000 0.889 72 T HN 0.459 nan 8.240 nan 0.000 0.506 73 Q N -0.387 119.493 119.800 0.134 0.000 2.432 73 Q HA 0.163 4.713 4.340 0.351 0.000 0.205 73 Q C -0.586 175.241 176.000 -0.290 0.000 0.945 73 Q CA 0.429 56.188 55.803 -0.073 0.000 0.924 73 Q CB 0.147 28.815 28.738 -0.117 0.000 1.016 73 Q HN 0.660 nan 8.270 nan 0.000 0.503 74 Y N 0.049 120.434 120.300 0.142 0.000 2.429 74 Y HA 0.310 5.072 4.550 0.352 0.000 0.342 74 Y C -0.126 175.828 175.900 0.090 0.000 1.004 74 Y CA -1.045 57.143 58.100 0.146 0.000 1.075 74 Y CB 1.501 40.096 38.460 0.224 0.000 1.214 74 Y HN -0.119 nan 8.280 nan 0.000 0.455 75 Q N 1.312 121.230 119.800 0.197 0.000 2.204 75 Q HA 0.388 4.939 4.340 0.351 0.000 0.254 75 Q C -0.261 175.811 176.000 0.120 0.000 0.981 75 Q CA -0.825 55.051 55.803 0.121 0.000 0.897 75 Q CB 0.758 29.547 28.738 0.086 0.000 1.273 75 Q HN 0.597 nan 8.270 nan 0.000 0.464 76 N N 0.014 118.741 118.700 0.044 0.000 2.735 76 N HA -0.221 4.730 4.740 0.351 0.000 0.248 76 N C -1.238 174.187 175.510 -0.141 0.000 1.083 76 N CA 0.740 53.817 53.050 0.045 0.000 0.703 76 N CB -1.155 37.462 38.487 0.216 0.000 1.005 76 N HN 0.623 nan 8.380 nan 0.000 0.550 77 I N 1.119 121.519 120.570 -0.282 0.000 2.354 77 I HA 0.208 4.588 4.170 0.351 0.000 0.292 77 I C -0.108 175.663 176.117 -0.577 0.000 0.989 77 I CA -0.496 60.638 61.300 -0.278 0.000 1.188 77 I CB 0.606 38.578 38.000 -0.047 0.000 1.342 77 I HN 0.059 nan 8.210 nan 0.000 0.457 78 H N 6.592 125.484 119.070 -0.296 0.000 2.797 78 H HA 0.500 5.266 4.556 0.350 0.000 0.372 78 H C -1.538 173.450 175.328 -0.568 0.000 1.168 78 H CA -0.463 55.433 56.048 -0.253 0.000 1.163 78 H CB 2.103 31.811 29.762 -0.089 0.000 1.778 78 H HN 0.393 nan 8.280 nan 0.000 0.551 79 F N 0.184 120.261 119.950 0.211 0.000 2.565 79 F HA 0.429 5.166 4.527 0.350 0.000 0.313 79 F C -0.241 175.613 175.800 0.091 0.000 1.091 79 F CA -0.873 57.216 58.000 0.149 0.000 0.915 79 F CB 2.298 41.353 39.000 0.093 0.000 1.208 79 F HN 0.151 nan 8.300 nan 0.000 0.453 80 V N 2.974 123.026 119.914 0.230 0.000 2.760 80 V HA 0.478 4.809 4.120 0.351 0.000 0.309 80 V C -0.812 175.338 176.094 0.094 0.000 1.077 80 V CA -0.509 61.856 62.300 0.108 0.000 0.910 80 V CB 1.935 33.771 31.823 0.022 0.000 1.008 80 V HN 0.678 nan 8.190 nan 0.000 0.424 81 E N 4.827 125.057 120.200 0.051 0.000 2.366 81 E HA 0.394 4.955 4.350 0.351 0.000 0.266 81 E C -0.819 175.785 176.600 0.005 0.000 1.051 81 E CA -0.158 56.261 56.400 0.030 0.000 0.884 81 E CB 1.486 31.194 29.700 0.012 0.000 1.006 81 E HN 0.564 nan 8.360 nan 0.000 0.417 82 L N 1.978 123.203 121.223 0.003 0.000 2.309 82 L HA 0.466 5.016 4.340 0.351 0.000 0.282 82 L C 0.293 177.145 176.870 -0.030 0.000 1.036 82 L CA -0.559 54.270 54.840 -0.018 0.000 0.806 82 L CB 1.083 43.131 42.059 -0.018 0.000 1.220 82 L HN 0.260 nan 8.230 nan 0.000 0.429 83 K N 2.637 123.014 120.400 -0.038 0.000 2.513 83 K HA 0.216 4.746 4.320 0.351 0.000 0.251 83 K C -1.089 175.486 176.600 -0.041 0.000 0.939 83 K CA -0.520 55.743 56.287 -0.039 0.000 0.793 83 K CB 1.436 33.919 32.500 -0.029 0.000 1.241 83 K HN 0.623 nan 8.250 nan 0.000 0.431 84 D N 3.258 123.626 120.400 -0.053 0.000 2.708 84 D HA -0.203 4.648 4.640 0.351 0.000 0.236 84 D C -0.856 175.407 176.300 -0.062 0.000 1.146 84 D CA 1.614 55.583 54.000 -0.052 0.000 0.662 84 D CB -1.280 39.508 40.800 -0.019 0.000 1.059 84 D HN 0.988 nan 8.370 nan 0.000 0.428 85 N N -1.167 117.463 118.700 -0.116 0.000 2.725 85 N HA -0.302 4.648 4.740 0.351 0.000 0.249 85 N C -0.147 175.339 175.510 -0.039 0.000 1.103 85 N CA 1.487 54.450 53.050 -0.144 0.000 0.707 85 N CB -0.567 37.781 38.487 -0.231 0.000 1.043 85 N HN 0.715 nan 8.380 nan 0.000 0.553 86 R N -2.959 117.526 120.500 -0.025 0.000 2.663 86 R HA 0.566 5.117 4.340 0.351 0.000 0.267 86 R C -3.518 172.771 176.300 -0.019 0.000 1.038 86 R CA -2.044 54.058 56.100 0.003 0.000 0.886 86 R CB 1.062 31.384 30.300 0.036 0.000 1.249 86 R HN -0.272 nan 8.270 nan 0.000 0.463 87 P HA -0.040 nan 4.420 nan 0.000 0.265 87 P C 0.037 177.277 177.300 -0.100 0.000 1.193 87 P CA 0.304 63.371 63.100 -0.055 0.000 0.765 87 P CB 0.637 32.300 31.700 -0.063 0.000 0.823 88 T N -0.751 113.734 114.554 -0.115 0.000 2.698 88 T HA 0.115 4.676 4.350 0.351 0.000 0.295 88 T C 1.037 175.546 174.700 -0.319 0.000 1.007 88 T CA -0.307 61.701 62.100 -0.154 0.000 0.980 88 T CB 0.304 69.111 68.868 -0.101 0.000 1.036 88 T HN 0.324 nan 8.240 nan 0.000 0.526 89 E N -0.051 119.925 120.200 -0.373 0.000 2.516 89 E HA 0.095 4.655 4.350 0.351 0.000 0.199 89 E C 2.197 178.507 176.600 -0.484 0.000 1.069 89 E CA 0.412 56.389 56.400 -0.704 0.000 0.876 89 E CB -0.441 28.994 29.700 -0.442 0.000 0.843 89 E HN 0.727 nan 8.360 nan 0.000 0.530 90 A N 0.802 123.470 122.820 -0.253 0.000 2.024 90 A HA -0.201 4.329 4.320 0.351 0.000 0.220 90 A C 2.041 179.542 177.584 -0.139 0.000 1.164 90 A CA 0.923 52.882 52.037 -0.130 0.000 0.643 90 A CB -0.428 18.533 19.000 -0.066 0.000 0.806 90 A HN 0.329 nan 8.150 nan 0.000 0.451 91 L N -1.087 119.994 121.223 -0.237 0.000 2.043 91 L HA -0.172 4.379 4.340 0.351 0.000 0.212 91 L C 2.068 178.890 176.870 -0.079 0.000 1.075 91 L CA 2.087 56.819 54.840 -0.181 0.000 0.752 91 L CB -0.709 41.231 42.059 -0.197 0.000 0.891 91 L HN 0.366 nan 8.230 nan 0.000 0.432 92 F N -0.463 119.413 119.950 -0.124 0.000 2.234 92 F HA -0.112 4.627 4.527 0.354 0.000 0.299 92 F C 2.507 178.262 175.800 -0.075 0.000 1.087 92 F CA 1.344 59.273 58.000 -0.118 0.000 1.340 92 F CB -2.033 37.056 39.000 0.148 0.000 1.031 92 F HN 0.098 nan 8.300 nan 0.000 0.500 93 T N 0.848 115.478 114.554 0.127 0.000 2.777 93 T HA -0.118 4.442 4.350 0.351 0.000 0.266 93 T C 2.275 176.964 174.700 -0.019 0.000 1.040 93 T CA 1.284 63.422 62.100 0.064 0.000 1.141 93 T CB -0.469 68.426 68.868 0.045 0.000 0.868 93 T HN 0.159 nan 8.240 nan 0.000 0.444 94 I N 0.863 121.384 120.570 -0.082 0.000 2.142 94 I HA -0.139 4.242 4.170 0.351 0.000 0.240 94 I C 2.273 178.290 176.117 -0.167 0.000 1.078 94 I CA 1.323 62.500 61.300 -0.206 0.000 1.343 94 I CB -0.428 37.398 38.000 -0.290 0.000 1.046 94 I HN 0.173 nan 8.210 nan 0.000 0.405 95 L N 0.209 121.312 121.223 -0.201 0.000 2.191 95 L HA -0.225 4.326 4.340 0.351 0.000 0.212 95 L C 1.883 178.735 176.870 -0.030 0.000 1.103 95 L CA 0.986 55.698 54.840 -0.213 0.000 0.769 95 L CB -0.687 40.925 42.059 -0.746 0.000 0.908 95 L HN 0.265 nan 8.230 nan 0.000 0.438 96 D N -0.181 120.214 120.400 -0.008 0.000 2.264 96 D HA -0.165 4.686 4.640 0.351 0.000 0.208 96 D C 2.216 178.488 176.300 -0.048 0.000 0.966 96 D CA 0.816 54.839 54.000 0.039 0.000 0.864 96 D CB -0.041 40.808 40.800 0.082 0.000 0.933 96 D HN 0.419 nan 8.370 nan 0.000 0.499 97 Q N -0.719 118.996 119.800 -0.141 0.000 2.364 97 Q HA -0.121 4.429 4.340 0.351 0.000 0.209 97 Q C -0.031 175.640 176.000 -0.548 0.000 0.977 97 Q CA 0.710 56.296 55.803 -0.361 0.000 0.885 97 Q CB 0.056 28.474 28.738 -0.535 0.000 0.941 97 Q HN 0.429 nan 8.270 nan 0.000 0.464 98 Y N 0.599 120.855 120.300 -0.073 0.000 2.854 98 Y HA 0.211 4.971 4.550 0.350 0.000 0.330 98 Y C -1.650 174.214 175.900 -0.059 0.000 1.037 98 Y CA -2.368 55.693 58.100 -0.065 0.000 1.263 98 Y CB 0.909 39.315 38.460 -0.090 0.000 1.120 98 Y HN 0.047 nan 8.280 nan 0.000 0.532 99 P HA 0.093 nan 4.420 nan 0.000 0.249 99 P C 0.836 178.141 177.300 0.008 0.000 1.229 99 P CA 0.460 63.559 63.100 -0.001 0.000 0.788 99 P CB 0.717 32.406 31.700 -0.019 0.000 1.072 100 G N 0.288 109.105 108.800 0.029 0.000 2.583 100 G HA2 0.208 4.378 3.960 0.351 0.000 0.280 100 G HA3 0.208 4.378 3.960 0.351 0.000 0.280 100 G C -0.597 174.311 174.900 0.013 0.000 1.376 100 G CA -0.880 44.232 45.100 0.019 0.000 1.043 100 G HN 0.052 nan 8.290 nan 0.000 0.538 101 N N 0.014 118.718 118.700 0.007 0.000 2.440 101 N HA 0.299 5.250 4.740 0.351 0.000 0.265 101 N C -0.128 175.378 175.510 -0.007 0.000 1.239 101 N CA 0.237 53.288 53.050 0.000 0.000 0.909 101 N CB 0.475 38.961 38.487 -0.002 0.000 1.066 101 N HN 0.503 nan 8.380 nan 0.000 0.474 102 I N -1.577 118.985 120.570 -0.013 0.000 2.608 102 I HA 0.521 4.902 4.170 0.351 0.000 0.295 102 I C -0.808 175.279 176.117 -0.050 0.000 1.049 102 I CA -0.919 60.355 61.300 -0.043 0.000 1.063 102 I CB 2.138 40.105 38.000 -0.056 0.000 1.248 102 I HN 0.303 nan 8.210 nan 0.000 0.424 103 E N 6.357 126.511 120.200 -0.077 0.000 2.176 103 E HA 0.531 5.091 4.350 0.351 0.000 0.267 103 E C -1.323 175.206 176.600 -0.118 0.000 0.893 103 E CA -0.788 55.566 56.400 -0.076 0.000 0.761 103 E CB 2.826 32.493 29.700 -0.055 0.000 1.133 103 E HN 0.554 nan 8.360 nan 0.000 0.409 104 L N 3.066 124.208 121.223 -0.135 0.000 2.264 104 L HA 0.320 4.871 4.340 0.351 0.000 0.289 104 L C 0.132 176.882 176.870 -0.200 0.000 1.044 104 L CA -0.764 53.968 54.840 -0.181 0.000 0.807 104 L CB 0.511 42.456 42.059 -0.191 0.000 1.192 104 L HN 0.375 nan 8.230 nan 0.000 0.425 105 N N 5.287 123.873 118.700 -0.190 0.000 2.500 105 N HA 0.389 5.340 4.740 0.351 0.000 0.236 105 N C -0.951 174.411 175.510 -0.248 0.000 1.022 105 N CA -0.247 52.683 53.050 -0.200 0.000 0.935 105 N CB 0.507 38.928 38.487 -0.111 0.000 1.147 105 N HN 0.470 nan 8.380 nan 0.000 0.512 106 I N 3.471 123.847 120.570 -0.324 0.000 2.354 106 I HA 0.230 4.611 4.170 0.351 0.000 0.292 106 I C 0.178 176.091 176.117 -0.341 0.000 0.989 106 I CA -0.706 60.413 61.300 -0.301 0.000 1.188 106 I CB 1.135 38.935 38.000 -0.334 0.000 1.342 106 I HN 0.279 nan 8.210 nan 0.000 0.457 107 H N 7.233 126.198 119.070 -0.176 0.000 2.476 107 H HA 0.650 5.416 4.556 0.350 0.000 0.328 107 H C -0.779 174.575 175.328 0.043 0.000 1.073 107 H CA -0.585 55.483 56.048 0.033 0.000 1.229 107 H CB 2.012 31.898 29.762 0.207 0.000 1.432 107 H HN 0.357 nan 8.280 nan 0.000 0.477 108 L N 2.089 123.415 121.223 0.172 0.000 2.376 108 L HA 0.236 4.786 4.340 0.351 0.000 0.258 108 L C 0.324 177.320 176.870 0.211 0.000 1.013 108 L CA -1.063 53.834 54.840 0.095 0.000 0.822 108 L CB 2.265 44.264 42.059 -0.100 0.000 1.388 108 L HN 0.539 nan 8.230 nan 0.000 0.413 109 N N 1.459 120.266 118.700 0.179 0.000 2.470 109 N HA 0.205 5.155 4.740 0.351 0.000 0.268 109 N C 0.725 176.326 175.510 0.152 0.000 1.136 109 N CA 0.138 53.312 53.050 0.207 0.000 0.961 109 N CB 1.248 39.872 38.487 0.229 0.000 1.067 109 N HN 0.609 nan 8.380 nan 0.000 0.468 110 I N 3.181 123.841 120.570 0.150 0.000 2.142 110 I HA -0.293 4.087 4.170 0.351 0.000 0.240 110 I C 2.270 178.397 176.117 0.016 0.000 1.078 110 I CA 1.411 62.771 61.300 0.099 0.000 1.343 110 I CB -0.360 37.726 38.000 0.143 0.000 1.046 110 I HN 0.655 nan 8.210 nan 0.000 0.405 111 A N -0.147 122.636 122.820 -0.061 0.000 1.948 111 A HA -0.235 4.296 4.320 0.351 0.000 0.220 111 A C 1.861 179.279 177.584 -0.278 0.000 1.177 111 A CA 1.747 53.644 52.037 -0.233 0.000 0.636 111 A CB -0.763 18.004 19.000 -0.388 0.000 0.815 111 A HN 0.519 nan 8.150 nan 0.000 0.449 112 H N -0.520 118.585 119.070 0.058 0.000 2.505 112 H HA 0.147 4.913 4.556 0.350 0.000 0.286 112 H C 2.048 177.432 175.328 0.093 0.000 1.072 112 H CA 0.680 56.763 56.048 0.060 0.000 1.141 112 H CB -0.002 29.782 29.762 0.037 0.000 1.550 112 H HN 0.702 nan 8.280 nan 0.000 0.547 113 S N -0.004 115.814 115.700 0.197 0.000 2.370 113 S HA -0.131 4.549 4.470 0.351 0.000 0.226 113 S C 2.173 176.970 174.600 0.328 0.000 1.033 113 S CA 1.121 59.432 58.200 0.186 0.000 1.011 113 S CB -0.810 62.505 63.200 0.193 0.000 0.852 113 S HN 0.104 nan 8.310 nan 0.000 0.457 114 V N 1.949 122.139 119.914 0.460 0.000 2.295 114 V HA -0.150 4.181 4.120 0.351 0.000 0.246 114 V C 3.054 179.394 176.094 0.410 0.000 1.049 114 V CA 1.890 64.520 62.300 0.551 0.000 1.024 114 V CB -0.754 31.242 31.823 0.289 0.000 0.648 114 V HN 0.468 nan 8.190 nan 0.000 0.447 115 Q N -0.528 119.430 119.800 0.263 0.000 2.083 115 Q HA -0.031 4.520 4.340 0.351 0.000 0.198 115 Q C 2.282 178.388 176.000 0.177 0.000 0.969 115 Q CA 1.355 57.279 55.803 0.202 0.000 0.838 115 Q CB -0.402 28.423 28.738 0.144 0.000 0.900 115 Q HN 0.539 nan 8.270 nan 0.000 0.436 116 L N 0.151 121.463 121.223 0.148 0.000 2.083 116 L HA -0.119 4.431 4.340 0.351 0.000 0.209 116 L C 2.317 179.226 176.870 0.065 0.000 1.083 116 L CA 0.836 55.724 54.840 0.081 0.000 0.752 116 L CB -0.238 41.855 42.059 0.057 0.000 0.899 116 L HN 0.157 nan 8.230 nan 0.000 0.433 117 I N -0.824 119.800 120.570 0.091 0.000 3.251 117 I HA -0.163 4.218 4.170 0.351 0.000 0.277 117 I C 2.625 178.836 176.117 0.157 0.000 1.268 117 I CA 0.315 61.644 61.300 0.049 0.000 1.449 117 I CB -0.070 37.891 38.000 -0.066 0.000 1.083 117 I HN 0.206 nan 8.210 nan 0.000 0.464 118 R N 1.520 122.182 120.500 0.270 0.000 2.094 118 R HA -0.183 4.368 4.340 0.351 0.000 0.239 118 R C -0.702 175.746 176.300 0.245 0.000 1.137 118 R CA 2.287 58.584 56.100 0.328 0.000 0.943 118 R CB -1.213 29.282 30.300 0.326 0.000 0.850 118 R HN 0.295 nan 8.270 nan 0.000 0.433 119 P HA -0.056 nan 4.420 nan 0.000 0.222 119 P C 1.074 178.609 177.300 0.392 0.000 1.153 119 P CA 1.100 64.404 63.100 0.340 0.000 0.798 119 P CB -0.023 31.800 31.700 0.204 0.000 0.796 120 I N -0.933 119.768 120.570 0.219 0.000 2.179 120 I HA -0.225 4.155 4.170 0.351 0.000 0.242 120 I C 2.306 178.515 176.117 0.153 0.000 1.088 120 I CA 1.376 62.767 61.300 0.152 0.000 1.357 120 I CB -0.702 37.304 38.000 0.010 0.000 1.051 120 I HN -0.128 nan 8.210 nan 0.000 0.409 121 L N 0.460 121.749 121.223 0.110 0.000 2.083 121 L HA -0.197 4.354 4.340 0.351 0.000 0.209 121 L C 2.866 179.809 176.870 0.122 0.000 1.083 121 L CA 1.274 56.160 54.840 0.077 0.000 0.752 121 L CB -0.794 41.245 42.059 -0.033 0.000 0.899 121 L HN 0.254 nan 8.230 nan 0.000 0.433 122 A N -0.634 122.281 122.820 0.158 0.000 1.902 122 A HA -0.283 4.247 4.320 0.351 0.000 0.217 122 A C 2.193 179.819 177.584 0.068 0.000 1.181 122 A CA 1.513 53.636 52.037 0.143 0.000 0.623 122 A CB -0.895 18.231 19.000 0.210 0.000 0.818 122 A HN 0.427 nan 8.150 nan 0.000 0.443 123 Y N 0.303 120.532 120.300 -0.118 0.000 2.145 123 Y HA -0.235 4.526 4.550 0.352 0.000 0.286 123 Y C 2.587 178.484 175.900 -0.004 0.000 1.145 123 Y CA 2.272 60.240 58.100 -0.220 0.000 1.148 123 Y CB -0.301 38.041 38.460 -0.197 0.000 0.981 123 Y HN 0.328 nan 8.280 nan 0.000 0.507 124 R N -0.589 119.993 120.500 0.136 0.000 2.091 124 R HA -0.258 4.293 4.340 0.351 0.000 0.238 124 R C 2.332 178.643 176.300 0.018 0.000 1.136 124 R CA 1.949 58.098 56.100 0.082 0.000 0.959 124 R CB -0.903 29.462 30.300 0.109 0.000 0.856 124 R HN 0.483 nan 8.270 nan 0.000 0.437 125 F N 1.456 121.350 119.950 -0.094 0.000 2.161 125 F HA -0.220 4.517 4.527 0.351 0.000 0.300 125 F C 2.295 177.971 175.800 -0.208 0.000 1.089 125 F CA 1.891 59.820 58.000 -0.119 0.000 1.282 125 F CB -0.036 38.909 39.000 -0.092 0.000 1.010 125 F HN -0.033 nan 8.300 nan 0.000 0.485 126 K N -1.089 119.091 120.400 -0.366 0.000 2.288 126 K HA -0.105 4.425 4.320 0.351 0.000 0.201 126 K C 0.132 176.192 176.600 -0.900 0.000 1.048 126 K CA 1.027 56.913 56.287 -0.668 0.000 0.956 126 K CB -0.091 31.993 32.500 -0.693 0.000 0.746 126 K HN 0.369 nan 8.250 nan 0.000 0.461 127 H N 0.339 119.149 119.070 -0.434 0.000 2.551 127 H HA 0.064 4.830 4.556 0.350 0.000 0.238 127 H C 0.404 175.599 175.328 -0.222 0.000 1.345 127 H CA -0.310 55.533 56.048 -0.342 0.000 1.105 127 H CB 0.953 30.462 29.762 -0.423 0.000 1.805 127 H HN 0.068 nan 8.280 nan 0.000 0.553 128 L N 1.672 122.794 121.223 -0.169 0.000 2.191 128 L HA -0.114 4.436 4.340 0.351 0.000 0.212 128 L C 2.144 178.979 176.870 -0.058 0.000 1.103 128 L CA 2.331 57.107 54.840 -0.107 0.000 0.769 128 L CB -0.789 41.172 42.059 -0.163 0.000 0.908 128 L HN 0.626 nan 8.230 nan 0.000 0.438 129 D N -1.030 119.332 120.400 -0.063 0.000 2.277 129 D HA -0.134 4.716 4.640 0.351 0.000 0.208 129 D C 2.091 178.382 176.300 -0.015 0.000 0.962 129 D CA 1.220 55.198 54.000 -0.038 0.000 0.865 129 D CB -0.174 40.599 40.800 -0.045 0.000 0.939 129 D HN 0.596 nan 8.370 nan 0.000 0.510 130 R N -1.378 119.121 120.500 -0.003 0.000 2.435 130 R HA 0.336 4.887 4.340 0.351 0.000 0.221 130 R C -0.126 176.181 176.300 0.012 0.000 0.885 130 R CA -0.032 56.070 56.100 0.004 0.000 1.018 130 R CB 0.540 30.842 30.300 0.003 0.000 1.259 130 R HN 0.189 nan 8.270 nan 0.000 0.597 131 V N 2.781 122.710 119.914 0.025 0.000 2.370 131 V HA 0.426 4.756 4.120 0.351 0.000 0.283 131 V C -0.258 175.855 176.094 0.032 0.000 1.023 131 V CA -0.575 61.749 62.300 0.041 0.000 0.857 131 V CB 1.356 33.240 31.823 0.100 0.000 0.985 131 V HN 0.461 nan 8.190 nan 0.000 0.443 132 S N 4.993 120.702 115.700 0.014 0.000 2.599 132 S HA 0.783 5.463 4.470 0.351 0.000 0.294 132 S C -0.820 173.764 174.600 -0.027 0.000 1.094 132 S CA -0.866 57.345 58.200 0.018 0.000 0.931 132 S CB 1.907 65.121 63.200 0.024 0.000 1.093 132 S HN 0.427 nan 8.310 nan 0.000 0.488 133 I N 2.276 122.827 120.570 -0.031 0.000 2.304 133 I HA 0.278 4.659 4.170 0.351 0.000 0.291 133 I C 1.534 177.590 176.117 -0.102 0.000 1.018 133 I CA -0.403 60.790 61.300 -0.178 0.000 1.260 133 I CB 1.392 39.085 38.000 -0.511 0.000 1.390 133 I HN 0.872 nan 8.210 nan 0.000 0.475 134 Q N 6.288 126.011 119.800 -0.128 0.000 2.020 134 Q HA -0.055 4.495 4.340 0.351 0.000 0.198 134 Q C -0.008 175.942 176.000 -0.083 0.000 0.974 134 Q CA 1.210 56.965 55.803 -0.079 0.000 0.829 134 Q CB 0.462 29.147 28.738 -0.089 0.000 0.894 134 Q HN 0.791 nan 8.270 nan 0.000 0.433 135 Q N -1.256 118.442 119.800 -0.171 0.000 2.776 135 Q HA 0.452 5.003 4.340 0.351 0.000 0.289 135 Q C -1.747 174.069 176.000 -0.307 0.000 0.912 135 Q CA -0.660 55.037 55.803 -0.177 0.000 0.789 135 Q CB 0.695 29.346 28.738 -0.146 0.000 1.498 135 Q HN 0.123 nan 8.270 nan 0.000 0.408 136 L N 1.423 122.458 121.223 -0.313 0.000 2.346 136 L HA 0.622 5.172 4.340 0.351 0.000 0.276 136 L C -0.744 175.855 176.870 -0.451 0.000 1.006 136 L CA -0.937 53.643 54.840 -0.433 0.000 0.817 136 L CB 1.992 43.760 42.059 -0.486 0.000 1.272 136 L HN 0.630 nan 8.230 nan 0.000 0.421 137 N N 3.548 121.931 118.700 -0.528 0.000 2.407 137 N HA 0.632 5.582 4.740 0.351 0.000 0.277 137 N C -1.386 173.805 175.510 -0.531 0.000 0.995 137 N CA -0.461 52.277 53.050 -0.520 0.000 0.903 137 N CB 2.647 40.812 38.487 -0.537 0.000 1.218 137 N HN 0.306 nan 8.380 nan 0.000 0.487 138 L N 2.861 123.698 121.223 -0.643 0.000 2.381 138 L HA 0.560 5.111 4.340 0.351 0.000 0.268 138 L C -1.169 175.459 176.870 -0.403 0.000 0.997 138 L CA -0.688 53.886 54.840 -0.444 0.000 0.818 138 L CB 1.276 43.059 42.059 -0.460 0.000 1.310 138 L HN 0.428 nan 8.230 nan 0.000 0.416 139 Y N -0.459 119.923 120.300 0.137 0.000 2.477 139 Y HA 0.397 5.157 4.550 0.351 0.000 0.347 139 Y C -0.394 175.646 175.900 0.235 0.000 0.981 139 Y CA -1.350 56.873 58.100 0.206 0.000 1.033 139 Y CB 1.505 40.037 38.460 0.120 0.000 1.245 139 Y HN 0.454 nan 8.280 nan 0.000 0.455 140 D N 2.002 122.680 120.400 0.463 0.000 2.458 140 D HA -0.075 4.775 4.640 0.351 0.000 0.243 140 D C 0.719 177.189 176.300 0.282 0.000 1.146 140 D CA 0.708 54.929 54.000 0.369 0.000 0.877 140 D CB 1.144 42.211 40.800 0.445 0.000 1.176 140 D HN 0.839 nan 8.370 nan 0.000 0.461 141 D N 1.578 122.100 120.400 0.204 0.000 2.149 141 D HA -0.138 4.713 4.640 0.351 0.000 0.194 141 D C 1.095 177.493 176.300 0.163 0.000 1.001 141 D CA 1.920 56.026 54.000 0.177 0.000 0.849 141 D CB 0.326 41.193 40.800 0.112 0.000 0.939 141 D HN 0.637 nan 8.370 nan 0.000 0.449 142 G N -1.733 107.145 108.800 0.131 0.000 2.384 142 G HA2 -0.135 4.035 3.960 0.351 0.000 0.113 142 G HA3 -0.135 4.035 3.960 0.351 0.000 0.113 142 G C 0.814 175.665 174.900 -0.081 0.000 1.224 142 G CA 0.403 45.523 45.100 0.033 0.000 1.126 142 G HN 0.352 nan 8.290 nan 0.000 0.461 143 S N 0.258 115.794 115.700 -0.273 0.000 2.419 143 S HA -0.152 4.529 4.470 0.351 0.000 0.235 143 S C 2.434 176.962 174.600 -0.121 0.000 1.019 143 S CA 2.161 60.171 58.200 -0.316 0.000 0.982 143 S CB -0.398 62.639 63.200 -0.272 0.000 0.789 143 S HN 0.706 nan 8.310 nan 0.000 0.490 144 M N 1.264 120.819 119.600 -0.075 0.000 2.082 144 M HA -0.195 4.496 4.480 0.351 0.000 0.258 144 M C 2.013 178.258 176.300 -0.092 0.000 1.069 144 M CA 2.117 57.378 55.300 -0.065 0.000 1.102 144 M CB -0.307 32.282 32.600 -0.018 0.000 1.336 144 M HN 0.252 nan 8.290 nan 0.000 0.404 145 E N -0.422 119.707 120.200 -0.118 0.000 2.085 145 E HA -0.218 4.343 4.350 0.351 0.000 0.194 145 E C 1.522 177.868 176.600 -0.423 0.000 0.994 145 E CA 2.038 58.288 56.400 -0.249 0.000 0.801 145 E CB -0.421 29.090 29.700 -0.316 0.000 0.743 145 E HN 0.679 nan 8.360 nan 0.000 0.453 146 Y N -0.932 119.218 120.300 -0.250 0.000 2.286 146 Y HA -0.072 4.687 4.550 0.348 0.000 0.293 146 Y C 2.230 177.949 175.900 -0.302 0.000 1.124 146 Y CA 0.434 58.242 58.100 -0.487 0.000 1.178 146 Y CB -0.326 37.809 38.460 -0.542 0.000 1.010 146 Y HN -0.104 nan 8.280 nan 0.000 0.536 147 V N 0.225 120.105 119.914 -0.057 0.000 2.343 147 V HA -0.267 4.063 4.120 0.351 0.000 0.247 147 V C 1.691 177.781 176.094 -0.007 0.000 1.051 147 V CA 2.100 64.383 62.300 -0.029 0.000 1.036 147 V CB -0.458 31.303 31.823 -0.103 0.000 0.654 147 V HN 0.367 nan 8.190 nan 0.000 0.451 148 D N -0.007 120.369 120.400 -0.040 0.000 2.097 148 D HA -0.116 4.734 4.640 0.351 0.000 0.195 148 D C 2.142 178.448 176.300 0.010 0.000 0.989 148 D CA 1.167 55.158 54.000 -0.015 0.000 0.827 148 D CB -0.267 40.516 40.800 -0.028 0.000 0.966 148 D HN 0.320 nan 8.370 nan 0.000 0.456 149 L N 0.518 121.726 121.223 -0.025 0.000 2.083 149 L HA -0.179 4.372 4.340 0.351 0.000 0.209 149 L C 2.372 179.402 176.870 0.266 0.000 1.083 149 L CA 0.966 55.839 54.840 0.055 0.000 0.752 149 L CB -0.231 41.766 42.059 -0.104 0.000 0.899 149 L HN -0.037 nan 8.230 nan 0.000 0.433 150 E N 0.795 121.144 120.200 0.248 0.000 2.118 150 E HA -0.230 4.331 4.350 0.351 0.000 0.195 150 E C 1.962 178.599 176.600 0.062 0.000 0.992 150 E CA 1.384 57.956 56.400 0.285 0.000 0.804 150 E CB 0.022 29.865 29.700 0.238 0.000 0.741 150 E HN 0.277 nan 8.360 nan 0.000 0.458 151 K N 0.155 120.578 120.400 0.038 0.000 2.362 151 K HA -0.071 4.459 4.320 0.351 0.000 0.200 151 K C 0.946 177.508 176.600 -0.064 0.000 1.046 151 K CA 0.929 57.205 56.287 -0.018 0.000 0.952 151 K CB 0.141 32.644 32.500 0.005 0.000 0.753 151 K HN 0.112 nan 8.250 nan 0.000 0.466 152 E N 0.699 120.874 120.200 -0.041 0.000 2.437 152 E HA -0.079 4.481 4.350 0.351 0.000 0.189 152 E C 1.054 177.486 176.600 -0.280 0.000 1.054 152 E CA 0.171 56.543 56.400 -0.047 0.000 0.874 152 E CB 0.394 30.153 29.700 0.097 0.000 1.011 152 E HN 0.385 nan 8.360 nan 0.000 0.474 153 E N 1.315 121.104 120.200 -0.685 0.000 2.209 153 E HA -0.189 4.372 4.350 0.351 0.000 0.196 153 E C 0.640 176.831 176.600 -0.680 0.000 0.993 153 E CA 1.071 56.619 56.400 -1.420 0.000 0.819 153 E CB 0.055 29.132 29.700 -1.038 0.000 0.745 153 E HN 0.217 nan 8.360 nan 0.000 0.477 154 N N -0.456 118.044 118.700 -0.334 0.000 2.230 154 N HA 0.061 5.011 4.740 0.351 0.000 0.202 154 N C -0.711 174.743 175.510 -0.094 0.000 1.119 154 N CA -0.157 52.787 53.050 -0.176 0.000 0.851 154 N CB 0.644 39.052 38.487 -0.131 0.000 0.990 154 N HN -0.054 nan 8.380 nan 0.000 0.497 155 K N 0.594 120.949 120.400 -0.075 0.000 2.087 155 K HA 0.097 4.627 4.320 0.351 0.000 0.255 155 K C -0.602 176.005 176.600 0.011 0.000 0.988 155 K CA -0.636 55.638 56.287 -0.022 0.000 0.915 155 K CB 0.825 33.319 32.500 -0.010 0.000 1.043 155 K HN -0.076 nan 8.250 nan 0.000 0.457 156 D N 2.843 123.247 120.400 0.006 0.000 2.416 156 D HA 0.008 4.858 4.640 0.351 0.000 0.240 156 D C 1.057 177.364 176.300 0.012 0.000 1.250 156 D CA -0.155 53.852 54.000 0.012 0.000 0.967 156 D CB 0.200 41.000 40.800 0.000 0.000 1.059 156 D HN 0.336 nan 8.370 nan 0.000 0.512 157 I N 2.147 122.736 120.570 0.032 0.000 2.208 157 I HA -0.238 4.142 4.170 0.351 0.000 0.245 157 I C 2.278 178.375 176.117 -0.034 0.000 1.097 157 I CA 0.743 62.052 61.300 0.014 0.000 1.363 157 I CB -1.245 36.776 38.000 0.035 0.000 1.051 157 I HN 0.344 nan 8.210 nan 0.000 0.413 158 S N 0.652 116.336 115.700 -0.027 0.000 2.359 158 S HA -0.192 4.488 4.470 0.351 0.000 0.224 158 S C 2.239 176.805 174.600 -0.056 0.000 1.035 158 S CA 1.697 59.869 58.200 -0.046 0.000 1.018 158 S CB -0.174 63.016 63.200 -0.018 0.000 0.876 158 S HN 0.506 nan 8.310 nan 0.000 0.448 159 A N 1.587 124.387 122.820 -0.033 0.000 1.902 159 A HA -0.092 4.439 4.320 0.351 0.000 0.217 159 A C 2.064 179.625 177.584 -0.038 0.000 1.181 159 A CA 1.611 53.630 52.037 -0.030 0.000 0.623 159 A CB -0.658 18.332 19.000 -0.017 0.000 0.818 159 A HN 0.575 nan 8.150 nan 0.000 0.443 160 E N 0.077 120.254 120.200 -0.037 0.000 2.118 160 E HA -0.177 4.384 4.350 0.351 0.000 0.195 160 E C 1.967 178.527 176.600 -0.067 0.000 0.992 160 E CA 1.179 57.559 56.400 -0.035 0.000 0.804 160 E CB -0.476 29.212 29.700 -0.020 0.000 0.741 160 E HN 0.751 nan 8.360 nan 0.000 0.458 161 I N 1.155 121.648 120.570 -0.128 0.000 2.179 161 I HA -0.283 4.098 4.170 0.351 0.000 0.242 161 I C 2.427 178.432 176.117 -0.186 0.000 1.088 161 I CA 1.271 62.426 61.300 -0.242 0.000 1.357 161 I CB -0.215 37.513 38.000 -0.454 0.000 1.051 161 I HN 0.024 nan 8.210 nan 0.000 0.409 162 K N 0.117 120.441 120.400 -0.127 0.000 2.063 162 K HA -0.271 4.260 4.320 0.351 0.000 0.208 162 K C 2.170 178.751 176.600 -0.031 0.000 1.048 162 K CA 1.543 57.790 56.287 -0.065 0.000 0.928 162 K CB -0.215 32.261 32.500 -0.040 0.000 0.713 162 K HN 0.176 nan 8.250 nan 0.000 0.442 163 Q N 0.948 120.733 119.800 -0.024 0.000 2.079 163 Q HA -0.074 4.476 4.340 0.351 0.000 0.200 163 Q C 1.846 177.867 176.000 0.036 0.000 0.974 163 Q CA 1.812 57.615 55.803 0.001 0.000 0.840 163 Q CB -0.231 28.508 28.738 0.002 0.000 0.898 163 Q HN 0.291 nan 8.270 nan 0.000 0.430 164 A N 0.390 123.232 122.820 0.037 0.000 1.902 164 A HA -0.202 4.329 4.320 0.351 0.000 0.217 164 A C 1.945 179.596 177.584 0.111 0.000 1.181 164 A CA 1.577 53.678 52.037 0.107 0.000 0.623 164 A CB -0.593 18.404 19.000 -0.004 0.000 0.818 164 A HN 0.548 nan 8.150 nan 0.000 0.443 165 E N -0.107 120.111 120.200 0.030 0.000 2.058 165 E HA -0.231 4.329 4.350 0.351 0.000 0.194 165 E C 2.076 178.712 176.600 0.060 0.000 0.997 165 E CA 1.560 57.986 56.400 0.043 0.000 0.801 165 E CB -0.175 29.544 29.700 0.032 0.000 0.746 165 E HN 0.600 nan 8.360 nan 0.000 0.450 166 K N 0.572 120.998 120.400 0.044 0.000 2.026 166 K HA -0.168 4.363 4.320 0.351 0.000 0.208 166 K C 2.254 178.878 176.600 0.039 0.000 1.048 166 K CA 1.266 57.573 56.287 0.032 0.000 0.929 166 K CB -0.054 32.450 32.500 0.007 0.000 0.713 166 K HN 0.131 nan 8.250 nan 0.000 0.439 167 Q N 0.379 120.201 119.800 0.036 0.000 2.230 167 Q HA -0.108 4.443 4.340 0.351 0.000 0.202 167 Q C 2.086 178.062 176.000 -0.040 0.000 0.963 167 Q CA 0.620 56.382 55.803 -0.068 0.000 0.866 167 Q CB -0.018 28.621 28.738 -0.165 0.000 0.931 167 Q HN 0.177 nan 8.270 nan 0.000 0.452 168 L N 0.297 121.660 121.223 0.235 0.000 2.056 168 L HA -0.151 4.399 4.340 0.351 0.000 0.207 168 L C 2.345 179.321 176.870 0.177 0.000 1.078 168 L CA 1.876 56.898 54.840 0.303 0.000 0.749 168 L CB -0.867 41.292 42.059 0.167 0.000 0.901 168 L HN 0.047 nan 8.230 nan 0.000 0.433 169 S N -1.333 114.429 115.700 0.103 0.000 2.365 169 S HA -0.359 4.322 4.470 0.351 0.000 0.225 169 S C 2.199 176.851 174.600 0.086 0.000 1.039 169 S CA 1.786 60.026 58.200 0.067 0.000 1.033 169 S CB -0.570 62.660 63.200 0.050 0.000 0.887 169 S HN 0.802 nan 8.310 nan 0.000 0.447 170 H N -0.673 118.398 119.070 0.002 0.000 2.352 170 H HA -0.109 4.657 4.556 0.350 0.000 0.299 170 H C 1.909 177.264 175.328 0.045 0.000 1.097 170 H CA 2.270 58.311 56.048 -0.011 0.000 1.311 170 H CB -0.653 29.069 29.762 -0.067 0.000 1.377 170 H HN 0.565 nan 8.280 nan 0.000 0.504 171 Y N 0.897 121.153 120.300 -0.074 0.000 2.097 171 Y HA -0.219 4.541 4.550 0.351 0.000 0.282 171 Y C 2.212 178.101 175.900 -0.017 0.000 1.152 171 Y CA 1.858 59.920 58.100 -0.062 0.000 1.136 171 Y CB -0.853 37.628 38.460 0.034 0.000 0.975 171 Y HN 0.262 nan 8.280 nan 0.000 0.498 172 L N -0.705 120.503 121.223 -0.024 0.000 2.083 172 L HA -0.242 4.308 4.340 0.351 0.000 0.209 172 L C 2.490 179.319 176.870 -0.069 0.000 1.083 172 L CA 1.260 56.046 54.840 -0.089 0.000 0.752 172 L CB -0.611 41.440 42.059 -0.014 0.000 0.899 172 L HN 0.230 nan 8.230 nan 0.000 0.433 173 L N -0.952 120.226 121.223 -0.075 0.000 2.179 173 L HA -0.078 4.473 4.340 0.351 0.000 0.208 173 L C 2.411 179.179 176.870 -0.170 0.000 1.096 173 L CA 1.526 56.315 54.840 -0.085 0.000 0.779 173 L CB -0.425 41.596 42.059 -0.064 0.000 0.922 173 L HN 0.426 nan 8.230 nan 0.000 0.443 174 T N -5.824 108.569 114.554 -0.269 0.000 2.955 174 T HA 0.281 4.842 4.350 0.351 0.000 0.251 174 T C 1.473 176.009 174.700 -0.273 0.000 1.002 174 T CA 0.518 62.420 62.100 -0.330 0.000 0.970 174 T CB 0.978 69.551 68.868 -0.491 0.000 1.091 174 T HN 0.309 nan 8.240 nan 0.000 0.495 175 G N 1.979 110.697 108.800 -0.137 0.000 2.179 175 G HA2 -0.212 3.959 3.960 0.351 0.000 0.260 175 G HA3 -0.212 3.959 3.960 0.351 0.000 0.260 175 G C -0.076 174.945 174.900 0.202 0.000 0.977 175 G CA 0.080 45.196 45.100 0.026 0.000 0.641 175 G HN 0.612 nan 8.290 nan 0.000 0.533 176 K N 0.513 120.965 120.400 0.087 0.000 2.227 176 K HA 0.611 5.142 4.320 0.351 0.000 0.280 176 K C 0.313 176.900 176.600 -0.021 0.000 1.041 176 K CA -0.668 55.642 56.287 0.038 0.000 0.905 176 K CB 1.461 33.965 32.500 0.006 0.000 1.068 176 K HN 0.314 nan 8.250 nan 0.000 0.470 177 I N 2.919 123.384 120.570 -0.176 0.000 2.315 177 I HA 0.197 4.578 4.170 0.351 0.000 0.291 177 I C 0.441 176.391 176.117 -0.279 0.000 1.006 177 I CA -0.209 60.849 61.300 -0.402 0.000 1.265 177 I CB 0.653 38.440 38.000 -0.354 0.000 1.387 177 I HN 0.162 nan 8.210 nan 0.000 0.475 178 K N 7.773 127.886 120.400 -0.478 0.000 2.729 178 K HA 0.349 4.879 4.320 0.351 0.000 0.269 178 K C -2.035 174.258 176.600 -0.511 0.000 1.065 178 K CA -0.406 55.685 56.287 -0.327 0.000 1.000 178 K CB 1.013 33.392 32.500 -0.202 0.000 1.283 178 K HN 0.307 nan 8.250 nan 0.000 0.491 179 F N 2.362 122.276 119.950 -0.059 0.000 2.467 179 F HA 0.275 5.012 4.527 0.351 0.000 0.336 179 F C 1.294 177.069 175.800 -0.041 0.000 1.123 179 F CA -0.744 57.224 58.000 -0.054 0.000 0.964 179 F CB 1.701 40.663 39.000 -0.064 0.000 1.136 179 F HN 0.390 nan 8.300 nan 0.000 0.447 180 D N 0.484 120.964 120.400 0.134 0.000 2.178 180 D HA -0.133 4.717 4.640 0.351 0.000 0.202 180 D C 0.539 176.884 176.300 0.075 0.000 0.974 180 D CA 1.407 55.449 54.000 0.070 0.000 0.841 180 D CB 0.147 40.967 40.800 0.034 0.000 0.953 180 D HN 0.235 nan 8.370 nan 0.000 0.478 181 N N -0.219 118.542 118.700 0.102 0.000 2.804 181 N HA 0.139 5.090 4.740 0.351 0.000 0.251 181 N C -2.190 173.328 175.510 0.013 0.000 1.250 181 N CA -1.719 51.362 53.050 0.051 0.000 0.820 181 N CB 1.673 40.177 38.487 0.028 0.000 1.156 181 N HN -0.242 nan 8.380 nan 0.000 0.512 182 P HA -0.100 nan 4.420 nan 0.000 0.216 182 P C 1.134 178.363 177.300 -0.118 0.000 1.150 182 P CA 1.445 64.501 63.100 -0.074 0.000 0.843 182 P CB 0.433 32.131 31.700 -0.002 0.000 0.787 183 T N -0.283 114.250 114.554 -0.035 0.000 2.674 183 T HA -0.110 4.451 4.350 0.351 0.000 0.265 183 T C 1.705 176.460 174.700 0.091 0.000 1.039 183 T CA 1.065 63.177 62.100 0.020 0.000 1.150 183 T CB -0.722 68.172 68.868 0.044 0.000 0.864 183 T HN -0.020 nan 8.240 nan 0.000 0.427 184 I N 1.712 122.318 120.570 0.060 0.000 2.493 184 I HA -0.056 4.325 4.170 0.351 0.000 0.254 184 I C 2.874 179.003 176.117 0.019 0.000 1.160 184 I CA 0.705 62.067 61.300 0.103 0.000 1.445 184 I CB -1.578 36.430 38.000 0.013 0.000 1.086 184 I HN 0.179 nan 8.210 nan 0.000 0.433 185 A N 1.061 123.763 122.820 -0.196 0.000 2.024 185 A HA -0.217 4.314 4.320 0.351 0.000 0.220 185 A C 2.349 179.620 177.584 -0.522 0.000 1.164 185 A CA 1.301 53.025 52.037 -0.523 0.000 0.643 185 A CB -0.622 17.653 19.000 -1.209 0.000 0.806 185 A HN 0.371 nan 8.150 nan 0.000 0.451 186 R N -2.113 118.193 120.500 -0.324 0.000 2.241 186 R HA -0.103 4.447 4.340 0.351 0.000 0.224 186 R C 0.563 176.700 176.300 -0.272 0.000 1.101 186 R CA 1.328 57.253 56.100 -0.291 0.000 0.995 186 R CB -0.269 29.761 30.300 -0.449 0.000 0.870 186 R HN 0.722 nan 8.270 nan 0.000 0.463 187 Y N -1.225 119.108 120.300 0.056 0.000 2.531 187 Y HA 0.123 4.883 4.550 0.351 0.000 0.249 187 Y C 1.242 177.274 175.900 0.220 0.000 1.168 187 Y CA -0.447 57.732 58.100 0.130 0.000 1.226 187 Y CB 0.988 39.441 38.460 -0.012 0.000 1.177 187 Y HN -0.121 nan 8.280 nan 0.000 0.527 188 V N -5.284 114.703 119.914 0.121 0.000 3.271 188 V HA 0.120 4.450 4.120 0.351 0.000 0.327 188 V C 0.886 177.070 176.094 0.151 0.000 1.389 188 V CA -0.562 61.847 62.300 0.183 0.000 1.156 188 V CB -0.926 30.900 31.823 0.006 0.000 1.103 188 V HN 0.354 nan 8.190 nan 0.000 0.453 189 W N 1.881 123.378 121.300 0.327 0.000 2.392 189 W HA -0.126 4.743 4.660 0.349 0.000 0.279 189 W C 2.700 179.336 176.519 0.195 0.000 1.225 189 W CA 1.559 59.061 57.345 0.263 0.000 1.233 189 W CB -0.145 29.459 29.460 0.241 0.000 1.122 189 W HN 0.485 nan 8.180 nan 0.000 0.561 190 Q N 0.649 120.690 119.800 0.400 0.000 2.297 190 Q HA -0.207 4.343 4.340 0.351 0.000 0.208 190 Q C 1.850 177.918 176.000 0.113 0.000 0.981 190 Q CA 1.879 57.806 55.803 0.208 0.000 0.876 190 Q CB -0.940 27.858 28.738 0.100 0.000 0.921 190 Q HN 0.287 nan 8.270 nan 0.000 0.446 191 S N -0.668 115.116 115.700 0.139 0.000 2.547 191 S HA 0.162 4.842 4.470 0.351 0.000 0.235 191 S C 1.554 176.131 174.600 -0.038 0.000 0.980 191 S CA 0.516 58.762 58.200 0.076 0.000 0.941 191 S CB 0.323 63.595 63.200 0.120 0.000 0.763 191 S HN 0.540 nan 8.310 nan 0.000 0.532 192 A N -0.429 122.315 122.820 -0.126 0.000 1.977 192 A HA 0.670 5.201 4.320 0.351 0.000 0.197 192 A C 0.034 177.230 177.584 -0.647 0.000 1.554 192 A CA -0.132 51.612 52.037 -0.489 0.000 1.037 192 A CB 0.504 19.036 19.000 -0.779 0.000 1.083 192 A HN 0.403 nan 8.150 nan 0.000 0.471 193 F N -0.514 119.512 119.950 0.126 0.000 2.599 193 F HA 0.582 5.319 4.527 0.351 0.000 0.311 193 F C -2.824 172.992 175.800 0.026 0.000 1.076 193 F CA -3.070 54.965 58.000 0.059 0.000 0.937 193 F CB 1.003 40.025 39.000 0.037 0.000 1.282 193 F HN -0.218 nan 8.300 nan 0.000 0.460 194 P HA 0.266 nan 4.420 nan 0.000 0.267 194 P C -1.112 176.201 177.300 0.022 0.000 1.205 194 P CA -0.111 63.029 63.100 0.067 0.000 0.765 194 P CB 0.616 32.330 31.700 0.024 0.000 0.828 195 V N -0.014 119.888 119.914 -0.021 0.000 3.007 195 V HA 0.848 5.178 4.120 0.351 0.000 0.311 195 V C -0.929 175.052 176.094 -0.190 0.000 1.120 195 V CA -1.200 61.018 62.300 -0.137 0.000 0.980 195 V CB 2.636 34.392 31.823 -0.111 0.000 1.033 195 V HN 0.199 nan 8.190 nan 0.000 0.429 196 K N 2.067 122.261 120.400 -0.344 0.000 2.507 196 K HA 0.609 5.139 4.320 0.351 0.000 0.251 196 K C -1.930 174.298 176.600 -0.619 0.000 0.943 196 K CA -0.634 55.422 56.287 -0.384 0.000 0.794 196 K CB 1.362 33.656 32.500 -0.343 0.000 1.188 196 K HN 0.780 nan 8.250 nan 0.000 0.428 197 Y N 2.804 122.776 120.300 -0.548 0.000 2.334 197 Y HA 0.385 5.144 4.550 0.349 0.000 0.328 197 Y C 0.306 175.632 175.900 -0.956 0.000 1.130 197 Y CA -0.347 57.346 58.100 -0.679 0.000 1.163 197 Y CB 1.418 39.377 38.460 -0.834 0.000 1.207 197 Y HN 0.419 nan 8.280 nan 0.000 0.471 198 H N 4.317 123.154 119.070 -0.389 0.000 2.762 198 H HA 0.252 5.018 4.556 0.351 0.000 0.310 198 H C -1.332 174.050 175.328 0.089 0.000 1.004 198 H CA -0.692 55.241 56.048 -0.191 0.000 1.267 198 H CB 0.600 30.286 29.762 -0.126 0.000 1.437 198 H HN 0.438 nan 8.280 nan 0.000 0.498 199 F N 2.250 122.374 119.950 0.290 0.000 2.404 199 F HA 0.041 4.777 4.527 0.349 0.000 0.339 199 F C 1.323 177.354 175.800 0.385 0.000 1.105 199 F CA -1.056 57.169 58.000 0.376 0.000 1.087 199 F CB 1.103 40.322 39.000 0.365 0.000 1.143 199 F HN 0.378 nan 8.300 nan 0.000 0.491 200 L N 1.750 123.364 121.223 0.652 0.000 2.083 200 L HA -0.056 4.494 4.340 0.351 0.000 0.209 200 L C 0.836 177.959 176.870 0.421 0.000 1.083 200 L CA 1.719 56.842 54.840 0.472 0.000 0.752 200 L CB -0.369 41.864 42.059 0.291 0.000 0.899 200 L HN 0.474 nan 8.230 nan 0.000 0.433 201 S N -2.214 113.727 115.700 0.403 0.000 2.774 201 S HA 0.325 5.005 4.470 0.351 0.000 0.297 201 S C 0.936 175.887 174.600 0.584 0.000 1.143 201 S CA -0.020 58.388 58.200 0.347 0.000 1.090 201 S CB 0.840 64.071 63.200 0.052 0.000 1.019 201 S HN 0.483 nan 8.310 nan 0.000 0.482 202 T N 1.399 116.281 114.554 0.548 0.000 2.985 202 T HA -0.011 4.550 4.350 0.351 0.000 0.266 202 T C 1.047 176.044 174.700 0.494 0.000 1.076 202 T CA 0.881 63.346 62.100 0.610 0.000 1.135 202 T CB -0.357 68.838 68.868 0.546 0.000 0.890 202 T HN 0.485 nan 8.240 nan 0.000 0.480 203 D N 0.556 121.168 120.400 0.354 0.000 2.149 203 D HA -0.086 4.764 4.640 0.351 0.000 0.198 203 D C 1.516 177.940 176.300 0.206 0.000 0.990 203 D CA 0.899 55.042 54.000 0.239 0.000 0.839 203 D CB -0.512 40.393 40.800 0.174 0.000 0.948 203 D HN 0.501 nan 8.370 nan 0.000 0.460 204 Y N 0.073 120.445 120.300 0.120 0.000 2.165 204 Y HA -0.235 4.528 4.550 0.355 0.000 0.286 204 Y C 1.808 177.603 175.900 -0.176 0.000 1.155 204 Y CA 1.508 59.582 58.100 -0.043 0.000 1.164 204 Y CB -0.464 37.958 38.460 -0.062 0.000 0.978 204 Y HN -0.075 nan 8.280 nan 0.000 0.513 205 F N -0.265 119.700 119.950 0.025 0.000 2.604 205 F HA -0.038 4.699 4.527 0.349 0.000 0.298 205 F C 2.094 177.816 175.800 -0.130 0.000 1.131 205 F CA 1.046 58.957 58.000 -0.148 0.000 1.457 205 F CB -0.113 38.768 39.000 -0.199 0.000 1.095 205 F HN 0.058 nan 8.300 nan 0.000 0.574 206 E N 0.093 120.345 120.200 0.088 0.000 2.166 206 E HA -0.018 4.543 4.350 0.351 0.000 0.192 206 E C 1.893 178.455 176.600 -0.064 0.000 0.967 206 E CA 0.676 57.102 56.400 0.044 0.000 0.840 206 E CB 0.135 29.895 29.700 0.099 0.000 0.795 206 E HN 0.175 nan 8.360 nan 0.000 0.470 207 K N -0.228 120.091 120.400 -0.134 0.000 2.284 207 K HA 0.249 4.779 4.320 0.351 0.000 0.198 207 K C 0.242 176.686 176.600 -0.260 0.000 1.048 207 K CA 0.470 56.663 56.287 -0.156 0.000 0.987 207 K CB 0.627 33.059 32.500 -0.113 0.000 0.800 207 K HN -0.052 nan 8.250 nan 0.000 0.486 208 A N 2.218 124.734 122.820 -0.506 0.000 2.671 208 A HA 0.060 4.590 4.320 0.351 0.000 0.306 208 A C 0.567 177.852 177.584 -0.499 0.000 1.473 208 A CA -0.146 51.525 52.037 -0.610 0.000 1.155 208 A CB -0.053 18.221 19.000 -1.209 0.000 1.123 208 A HN 0.199 nan 8.150 nan 0.000 0.545 209 E N 1.718 121.793 120.200 -0.209 0.000 2.110 209 E HA -0.233 4.327 4.350 0.351 0.000 0.193 209 E C 1.266 177.803 176.600 -0.105 0.000 0.988 209 E CA 1.685 58.014 56.400 -0.117 0.000 0.804 209 E CB -0.283 29.403 29.700 -0.023 0.000 0.745 209 E HN 1.037 nan 8.360 nan 0.000 0.458 210 F N 0.004 119.896 119.950 -0.097 0.000 2.373 210 F HA -0.072 4.664 4.527 0.349 0.000 0.300 210 F C 1.710 177.458 175.800 -0.087 0.000 1.080 210 F CA 0.738 58.690 58.000 -0.080 0.000 1.417 210 F CB -0.357 38.598 39.000 -0.075 0.000 1.070 210 F HN -0.126 nan 8.300 nan 0.000 0.546 211 L N 0.283 121.031 121.223 -0.792 0.000 2.592 211 L HA 0.079 4.629 4.340 0.351 0.000 0.227 211 L C 2.425 179.144 176.870 -0.251 0.000 1.127 211 L CA 0.176 54.669 54.840 -0.577 0.000 0.884 211 L CB -0.577 40.996 42.059 -0.809 0.000 1.065 211 L HN 0.307 nan 8.230 nan 0.000 0.457 212 Q N 1.232 120.927 119.800 -0.175 0.000 2.096 212 Q HA -0.229 4.322 4.340 0.351 0.000 0.208 212 Q C -0.622 175.368 176.000 -0.017 0.000 0.993 212 Q CA 2.177 57.940 55.803 -0.068 0.000 0.862 212 Q CB -0.554 28.159 28.738 -0.041 0.000 0.915 212 Q HN 0.326 nan 8.270 nan 0.000 0.416 213 P HA -0.155 nan 4.420 nan 0.000 0.218 213 P C 1.103 178.427 177.300 0.041 0.000 1.148 213 P CA 0.875 63.984 63.100 0.015 0.000 0.822 213 P CB -0.046 31.651 31.700 -0.004 0.000 0.784 214 L N 0.097 121.319 121.223 -0.002 0.000 2.072 214 L HA -0.037 4.513 4.340 0.351 0.000 0.205 214 L C 2.301 179.220 176.870 0.081 0.000 1.079 214 L CA 1.887 56.741 54.840 0.024 0.000 0.752 214 L CB -1.052 40.956 42.059 -0.085 0.000 0.906 214 L HN -0.228 nan 8.230 nan 0.000 0.436 215 K N -0.289 120.147 120.400 0.061 0.000 2.044 215 K HA -0.247 4.283 4.320 0.351 0.000 0.210 215 K C 1.919 178.610 176.600 0.153 0.000 1.049 215 K CA 2.198 58.543 56.287 0.096 0.000 0.927 215 K CB -0.161 32.410 32.500 0.119 0.000 0.713 215 K HN 0.489 nan 8.250 nan 0.000 0.443 216 E N -0.763 119.511 120.200 0.124 0.000 2.106 216 E HA -0.215 4.346 4.350 0.351 0.000 0.192 216 E C 1.907 178.590 176.600 0.139 0.000 0.984 216 E CA 1.280 57.751 56.400 0.117 0.000 0.806 216 E CB -0.227 29.526 29.700 0.087 0.000 0.750 216 E HN 0.405 nan 8.360 nan 0.000 0.458 217 Y N 1.427 121.747 120.300 0.034 0.000 2.145 217 Y HA -0.181 4.579 4.550 0.350 0.000 0.286 217 Y C 1.869 177.803 175.900 0.057 0.000 1.145 217 Y CA 1.378 59.499 58.100 0.036 0.000 1.148 217 Y CB -0.173 38.300 38.460 0.021 0.000 0.981 217 Y HN -0.065 nan 8.280 nan 0.000 0.507 218 L N 0.012 121.272 121.223 0.062 0.000 2.265 218 L HA -0.110 4.441 4.340 0.351 0.000 0.215 218 L C 2.127 179.035 176.870 0.063 0.000 1.117 218 L CA 0.665 55.508 54.840 0.006 0.000 0.782 218 L CB -1.120 40.962 42.059 0.039 0.000 0.914 218 L HN 0.546 nan 8.230 nan 0.000 0.441 219 A N 0.532 123.401 122.820 0.081 0.000 5.236 219 A HA -0.345 4.185 4.320 0.351 0.000 0.326 219 A C 1.276 178.841 177.584 -0.032 0.000 1.825 219 A CA 1.899 53.947 52.037 0.019 0.000 0.710 219 A CB -1.168 17.805 19.000 -0.045 0.000 1.383 219 A HN 0.423 nan 8.150 nan 0.000 0.386 220 E N 1.159 121.315 120.200 -0.074 0.000 2.419 220 E HA 0.122 4.682 4.350 0.351 0.000 0.190 220 E C 0.169 176.691 176.600 -0.130 0.000 1.040 220 E CA 0.075 56.394 56.400 -0.136 0.000 0.900 220 E CB -0.115 29.522 29.700 -0.105 0.000 1.054 220 E HN 0.538 nan 8.360 nan 0.000 0.462 221 N N 0.709 119.381 118.700 -0.047 0.000 2.314 221 N HA 0.022 4.972 4.740 0.351 0.000 0.200 221 N C -0.190 175.347 175.510 0.045 0.000 1.135 221 N CA 0.129 53.187 53.050 0.014 0.000 0.835 221 N CB 0.232 38.785 38.487 0.110 0.000 0.989 221 N HN 0.303 nan 8.380 nan 0.000 0.478 222 Y N -0.380 119.801 120.300 -0.197 0.000 2.562 222 Y HA 0.542 5.302 4.550 0.351 0.000 0.345 222 Y C -0.877 174.845 175.900 -0.297 0.000 1.045 222 Y CA -1.261 56.616 58.100 -0.371 0.000 1.028 222 Y CB 0.991 39.108 38.460 -0.572 0.000 1.297 222 Y HN -0.075 nan 8.280 nan 0.000 0.463 223 Q N 1.578 121.230 119.800 -0.247 0.000 2.553 223 Q HA 0.456 5.007 4.340 0.351 0.000 0.293 223 Q C -1.739 174.280 176.000 0.031 0.000 1.038 223 Q CA -1.380 54.337 55.803 -0.144 0.000 0.777 223 Q CB 2.737 31.374 28.738 -0.169 0.000 1.487 223 Q HN 0.774 nan 8.270 nan 0.000 0.426 224 K N 0.939 121.407 120.400 0.113 0.000 2.237 224 K HA 0.285 4.816 4.320 0.351 0.000 0.270 224 K C -0.209 176.441 176.600 0.082 0.000 1.015 224 K CA -0.353 56.047 56.287 0.187 0.000 0.949 224 K CB 0.721 33.343 32.500 0.204 0.000 0.976 224 K HN 0.633 nan 8.250 nan 0.000 0.472 225 M N 2.913 122.547 119.600 0.056 0.000 2.290 225 M HA -0.104 4.587 4.480 0.351 0.000 0.356 225 M C -0.061 175.933 176.300 -0.510 0.000 1.448 225 M CA 0.546 55.695 55.300 -0.252 0.000 0.993 225 M CB 0.070 32.404 32.600 -0.443 0.000 1.934 225 M HN 0.425 nan 8.290 nan 0.000 0.461 226 D N 3.231 123.376 120.400 -0.424 0.000 2.456 226 D HA 0.140 4.991 4.640 0.351 0.000 0.219 226 D C -0.206 175.923 176.300 -0.285 0.000 1.126 226 D CA -0.068 53.777 54.000 -0.258 0.000 0.890 226 D CB 0.322 41.062 40.800 -0.100 0.000 1.025 226 D HN 0.500 nan 8.370 nan 0.000 0.511 227 W N 1.722 123.065 121.300 0.071 0.000 3.180 227 W HA 0.021 4.890 4.660 0.348 0.000 0.254 227 W C 2.054 178.592 176.519 0.032 0.000 1.318 227 W CA 0.284 57.657 57.345 0.046 0.000 1.608 227 W CB 0.324 29.817 29.460 0.056 0.000 1.124 227 W HN 0.419 nan 8.180 nan 0.000 0.694 228 T N -3.685 110.976 114.554 0.179 0.000 3.086 228 T HA 0.295 4.856 4.350 0.351 0.000 0.250 228 T C 1.819 176.557 174.700 0.064 0.000 1.074 228 T CA 0.540 62.712 62.100 0.122 0.000 0.988 228 T CB 0.024 68.944 68.868 0.087 0.000 0.988 228 T HN 0.016 nan 8.240 nan 0.000 0.530 229 A N 1.061 123.897 122.820 0.027 0.000 1.908 229 A HA -0.069 4.462 4.320 0.351 0.000 0.218 229 A C 2.000 179.549 177.584 -0.058 0.000 1.181 229 A CA 1.609 53.622 52.037 -0.040 0.000 0.627 229 A CB -1.285 17.661 19.000 -0.090 0.000 0.818 229 A HN 0.660 nan 8.150 nan 0.000 0.445 230 Y N 0.642 120.847 120.300 -0.157 0.000 2.165 230 Y HA -0.282 4.479 4.550 0.352 0.000 0.286 230 Y C 2.592 178.430 175.900 -0.103 0.000 1.155 230 Y CA 2.414 60.400 58.100 -0.191 0.000 1.164 230 Y CB -0.263 38.093 38.460 -0.173 0.000 0.978 230 Y HN 0.537 nan 8.280 nan 0.000 0.513 231 Q N 0.154 119.967 119.800 0.021 0.000 2.291 231 Q HA -0.224 4.327 4.340 0.351 0.000 0.206 231 Q C 1.330 177.264 176.000 -0.111 0.000 0.976 231 Q CA 1.823 57.603 55.803 -0.038 0.000 0.875 231 Q CB -0.185 28.590 28.738 0.061 0.000 0.927 231 Q HN 0.698 nan 8.270 nan 0.000 0.450 232 Q N 0.162 119.895 119.800 -0.113 0.000 2.392 232 Q HA 0.239 4.790 4.340 0.351 0.000 0.203 232 Q C 0.294 176.210 176.000 -0.141 0.000 0.917 232 Q CA -0.245 55.496 55.803 -0.103 0.000 0.939 232 Q CB 0.516 29.213 28.738 -0.069 0.000 1.063 232 Q HN 0.336 nan 8.270 nan 0.000 0.516 233 L N 1.871 122.966 121.223 -0.214 0.000 2.473 233 L HA 0.078 4.629 4.340 0.351 0.000 0.268 233 L C 0.984 177.737 176.870 -0.196 0.000 1.215 233 L CA -0.309 54.398 54.840 -0.221 0.000 0.823 233 L CB 0.276 42.153 42.059 -0.303 0.000 1.099 233 L HN 0.120 nan 8.230 nan 0.000 0.483 234 T N -1.412 113.053 114.554 -0.149 0.000 2.860 234 T HA 0.128 4.688 4.350 0.351 0.000 0.299 234 T C -1.852 172.776 174.700 -0.120 0.000 1.045 234 T CA -1.455 60.575 62.100 -0.116 0.000 1.071 234 T CB 0.880 69.694 68.868 -0.090 0.000 0.985 234 T HN 0.372 nan 8.240 nan 0.000 0.537 235 P HA -0.128 nan 4.420 nan 0.000 0.216 235 P C 1.327 178.612 177.300 -0.025 0.000 1.154 235 P CA 1.214 64.279 63.100 -0.057 0.000 0.865 235 P CB 0.020 31.702 31.700 -0.030 0.000 0.789 236 E N -0.571 119.616 120.200 -0.021 0.000 2.077 236 E HA -0.198 4.363 4.350 0.351 0.000 0.193 236 E C 2.170 178.790 176.600 0.033 0.000 0.989 236 E CA 1.262 57.666 56.400 0.008 0.000 0.800 236 E CB -0.806 28.884 29.700 -0.017 0.000 0.746 236 E HN 0.407 nan 8.360 nan 0.000 0.452 237 Q N 0.021 119.804 119.800 -0.028 0.000 2.172 237 Q HA -0.114 4.437 4.340 0.351 0.000 0.200 237 Q C 2.208 178.257 176.000 0.082 0.000 0.964 237 Q CA 0.969 56.763 55.803 -0.015 0.000 0.855 237 Q CB -0.013 28.658 28.738 -0.113 0.000 0.918 237 Q HN 0.388 nan 8.270 nan 0.000 0.444 238 Q N 0.124 119.905 119.800 -0.033 0.000 2.050 238 Q HA -0.168 4.382 4.340 0.351 0.000 0.202 238 Q C 2.151 178.288 176.000 0.229 0.000 0.980 238 Q CA 1.388 57.169 55.803 -0.037 0.000 0.840 238 Q CB -0.217 28.343 28.738 -0.296 0.000 0.898 238 Q HN 0.367 nan 8.270 nan 0.000 0.424 239 A N 0.535 123.459 122.820 0.172 0.000 1.902 239 A HA -0.204 4.326 4.320 0.351 0.000 0.217 239 A C 1.874 179.583 177.584 0.209 0.000 1.181 239 A CA 1.188 53.338 52.037 0.188 0.000 0.623 239 A CB -0.821 18.261 19.000 0.136 0.000 0.818 239 A HN 0.446 nan 8.150 nan 0.000 0.443 240 F N -1.086 118.909 119.950 0.075 0.000 2.102 240 F HA -0.207 4.531 4.527 0.353 0.000 0.298 240 F C 2.171 178.019 175.800 0.078 0.000 1.105 240 F CA 2.155 60.186 58.000 0.052 0.000 1.239 240 F CB -0.475 38.527 39.000 0.003 0.000 0.991 240 F HN 0.365 nan 8.300 nan 0.000 0.474 241 Y N 0.907 121.346 120.300 0.231 0.000 2.128 241 Y HA -0.248 4.513 4.550 0.352 0.000 0.284 241 Y C 2.095 178.042 175.900 0.078 0.000 1.154 241 Y CA 2.068 60.256 58.100 0.145 0.000 1.149 241 Y CB -0.684 37.905 38.460 0.214 0.000 0.976 241 Y HN 0.083 nan 8.280 nan 0.000 0.505 242 L N -1.046 120.275 121.223 0.163 0.000 2.127 242 L HA -0.256 4.295 4.340 0.351 0.000 0.211 242 L C 2.260 179.138 176.870 0.014 0.000 1.089 242 L CA 1.778 56.676 54.840 0.097 0.000 0.757 242 L CB -0.993 41.231 42.059 0.275 0.000 0.899 242 L HN 0.223 nan 8.230 nan 0.000 0.434 243 T N 0.307 114.836 114.554 -0.042 0.000 2.777 243 T HA -0.115 4.446 4.350 0.351 0.000 0.266 243 T C 1.999 176.592 174.700 -0.179 0.000 1.040 243 T CA 1.085 63.121 62.100 -0.107 0.000 1.141 243 T CB -0.198 68.581 68.868 -0.150 0.000 0.868 243 T HN 0.204 nan 8.240 nan 0.000 0.444 244 L N 1.400 122.448 121.223 -0.292 0.000 2.046 244 L HA -0.064 4.486 4.340 0.351 0.000 0.208 244 L C 2.639 179.419 176.870 -0.150 0.000 1.077 244 L CA 1.101 55.775 54.840 -0.278 0.000 0.747 244 L CB -0.758 41.090 42.059 -0.352 0.000 0.896 244 L HN 0.268 nan 8.230 nan 0.000 0.432 245 V N -3.374 116.409 119.914 -0.218 0.000 3.541 245 V HA 0.387 4.718 4.120 0.351 0.000 0.267 245 V C 1.343 177.483 176.094 0.077 0.000 1.213 245 V CA 0.552 62.846 62.300 -0.010 0.000 1.149 245 V CB -0.257 31.439 31.823 -0.211 0.000 0.822 245 V HN 0.552 nan 8.190 nan 0.000 0.462 246 G N -0.179 108.633 108.800 0.020 0.000 2.141 246 G HA2 -0.301 3.870 3.960 0.351 0.000 0.242 246 G HA3 -0.301 3.870 3.960 0.351 0.000 0.242 246 G C -0.214 174.706 174.900 0.033 0.000 0.982 246 G CA 0.169 45.272 45.100 0.006 0.000 0.662 246 G HN 0.708 nan 8.290 nan 0.000 0.527 247 F N 2.980 122.881 119.950 -0.082 0.000 2.429 247 F HA 0.545 5.281 4.527 0.348 0.000 0.348 247 F C 0.700 176.470 175.800 -0.051 0.000 1.109 247 F CA 0.143 58.100 58.000 -0.072 0.000 1.232 247 F CB 0.552 39.506 39.000 -0.077 0.000 1.157 247 F HN 0.445 nan 8.300 nan 0.000 0.564 248 N N 2.750 121.085 118.700 -0.608 0.000 2.647 248 N HA 0.180 5.131 4.740 0.351 0.000 0.266 248 N C -0.577 174.632 175.510 -0.501 0.000 1.373 248 N CA -0.838 51.991 53.050 -0.369 0.000 0.807 248 N CB 1.174 39.535 38.487 -0.210 0.000 1.513 248 N HN 0.351 nan 8.380 nan 0.000 0.505 249 D N 0.321 120.582 120.400 -0.233 0.000 2.144 249 D HA -0.162 4.689 4.640 0.351 0.000 0.199 249 D C 1.663 177.857 176.300 -0.177 0.000 0.984 249 D CA 1.494 55.395 54.000 -0.164 0.000 0.834 249 D CB 0.042 40.804 40.800 -0.062 0.000 0.955 249 D HN 0.568 nan 8.370 nan 0.000 0.465 250 E N 0.748 120.847 120.200 -0.169 0.000 2.077 250 E HA -0.116 4.445 4.350 0.351 0.000 0.193 250 E C 2.385 178.898 176.600 -0.146 0.000 0.989 250 E CA 0.601 56.926 56.400 -0.124 0.000 0.800 250 E CB -0.804 28.840 29.700 -0.092 0.000 0.746 250 E HN 0.194 nan 8.360 nan 0.000 0.452 251 V N 2.180 121.939 119.914 -0.258 0.000 2.307 251 V HA -0.247 4.084 4.120 0.351 0.000 0.245 251 V C 2.700 178.651 176.094 -0.240 0.000 1.045 251 V CA 2.082 64.227 62.300 -0.259 0.000 1.024 251 V CB -0.686 30.909 31.823 -0.380 0.000 0.651 251 V HN 0.263 nan 8.190 nan 0.000 0.449 252 K N 0.030 120.197 120.400 -0.388 0.000 2.020 252 K HA -0.296 4.235 4.320 0.351 0.000 0.212 252 K C 2.239 178.825 176.600 -0.023 0.000 1.050 252 K CA 2.200 58.422 56.287 -0.109 0.000 0.929 252 K CB -0.205 32.267 32.500 -0.047 0.000 0.714 252 K HN 0.543 nan 8.250 nan 0.000 0.443 253 Q N 0.084 119.859 119.800 -0.041 0.000 2.124 253 Q HA -0.136 4.415 4.340 0.351 0.000 0.202 253 Q C 2.244 178.263 176.000 0.032 0.000 0.977 253 Q CA 1.756 57.559 55.803 0.000 0.000 0.850 253 Q CB -0.091 28.642 28.738 -0.009 0.000 0.901 253 Q HN 0.504 nan 8.270 nan 0.000 0.429 254 S N 0.593 116.316 115.700 0.038 0.000 2.400 254 S HA -0.118 4.562 4.470 0.351 0.000 0.232 254 S C 1.705 176.429 174.600 0.206 0.000 1.025 254 S CA 0.904 59.183 58.200 0.132 0.000 0.993 254 S CB -0.225 63.071 63.200 0.160 0.000 0.808 254 S HN 0.336 nan 8.310 nan 0.000 0.478 255 L N 0.545 121.810 121.223 0.069 0.000 2.611 255 L HA 0.331 4.882 4.340 0.351 0.000 0.229 255 L C 1.678 178.553 176.870 0.009 0.000 1.137 255 L CA 0.337 55.157 54.840 -0.034 0.000 0.901 255 L CB -0.072 41.906 42.059 -0.136 0.000 1.098 255 L HN 0.342 nan 8.230 nan 0.000 0.456 256 E N -0.748 119.481 120.200 0.048 0.000 2.501 256 E HA 0.102 4.662 4.350 0.351 0.000 0.201 256 E C 0.197 176.833 176.600 0.059 0.000 1.016 256 E CA -0.267 56.160 56.400 0.045 0.000 0.920 256 E CB 0.910 30.634 29.700 0.040 0.000 1.023 256 E HN 0.074 nan 8.360 nan 0.000 0.474 257 V N 2.227 122.195 119.914 0.091 0.000 2.694 257 V HA -0.076 4.254 4.120 0.351 0.000 0.306 257 V C 0.999 177.142 176.094 0.082 0.000 1.054 257 V CA 1.047 63.405 62.300 0.096 0.000 1.161 257 V CB 0.729 32.639 31.823 0.145 0.000 0.916 257 V HN 0.382 nan 8.190 nan 0.000 0.490 258 Q N 5.118 124.955 119.800 0.062 0.000 3.184 258 Q HA 0.394 4.944 4.340 0.351 0.000 0.288 258 Q C 0.038 176.070 176.000 0.054 0.000 1.412 258 Q CA 0.070 55.902 55.803 0.049 0.000 0.991 258 Q CB -0.109 28.649 28.738 0.034 0.000 1.688 258 Q HN 0.807 nan 8.270 nan 0.000 0.554 259 Q N -0.446 119.398 119.800 0.073 0.000 2.479 259 Q HA 0.656 5.207 4.340 0.351 0.000 0.276 259 Q C -1.292 174.768 176.000 0.100 0.000 0.989 259 Q CA -0.376 55.473 55.803 0.078 0.000 0.864 259 Q CB 1.969 30.762 28.738 0.092 0.000 1.444 259 Q HN 0.811 nan 8.270 nan 0.000 0.388 260 A N 2.809 125.668 122.820 0.064 0.000 2.565 260 A HA 0.222 4.753 4.320 0.351 0.000 0.237 260 A C -0.759 176.969 177.584 0.241 0.000 1.053 260 A CA 0.604 52.680 52.037 0.065 0.000 0.755 260 A CB 0.140 19.024 19.000 -0.194 0.000 0.980 260 A HN 0.550 nan 8.150 nan 0.000 0.506 261 K N 0.834 121.462 120.400 0.380 0.000 2.316 261 K HA 0.569 5.099 4.320 0.351 0.000 0.251 261 K C -1.405 175.499 176.600 0.506 0.000 0.934 261 K CA -0.286 56.275 56.287 0.457 0.000 0.802 261 K CB 2.262 34.913 32.500 0.251 0.000 1.171 261 K HN 0.581 nan 8.250 nan 0.000 0.426 262 F N 3.614 123.745 119.950 0.301 0.000 2.507 262 F HA 0.521 5.259 4.527 0.352 0.000 0.325 262 F C -1.107 174.805 175.800 0.187 0.000 1.116 262 F CA -0.905 57.142 58.000 0.078 0.000 0.930 262 F CB 0.863 39.774 39.000 -0.148 0.000 1.146 262 F HN 0.369 nan 8.300 nan 0.000 0.447 263 I N 7.044 127.252 120.570 -0.604 0.000 2.362 263 I HA 0.231 4.612 4.170 0.351 0.000 0.289 263 I C -1.116 174.519 176.117 -0.804 0.000 0.994 263 I CA -0.833 60.225 61.300 -0.403 0.000 1.158 263 I CB 1.369 39.270 38.000 -0.165 0.000 1.315 263 I HN 0.513 nan 8.210 nan 0.000 0.451 264 F N 6.730 126.392 119.950 -0.480 0.000 2.411 264 F HA 0.359 5.097 4.527 0.352 0.000 0.355 264 F C 0.597 176.408 175.800 0.018 0.000 1.117 264 F CA -0.521 57.338 58.000 -0.235 0.000 1.139 264 F CB 0.961 40.073 39.000 0.188 0.000 1.120 264 F HN 0.448 nan 8.300 nan 0.000 0.493 265 T N 2.960 117.165 114.554 -0.582 0.000 2.837 265 T HA 0.739 5.299 4.350 0.351 0.000 0.285 265 T C 0.262 174.670 174.700 -0.486 0.000 0.984 265 T CA -0.530 61.304 62.100 -0.442 0.000 1.049 265 T CB 1.296 69.931 68.868 -0.390 0.000 0.947 265 T HN 0.833 nan 8.240 nan 0.000 0.472 266 G N 0.689 109.366 108.800 -0.205 0.000 2.462 266 G HA2 0.578 4.749 3.960 0.351 0.000 0.319 266 G HA3 0.578 4.749 3.960 0.351 0.000 0.319 266 G C -0.496 174.456 174.900 0.087 0.000 1.171 266 G CA -0.589 44.549 45.100 0.064 0.000 0.920 266 G HN 0.927 nan 8.290 nan 0.000 0.499 267 T N -1.939 112.709 114.554 0.157 0.000 2.773 267 T HA 0.749 5.309 4.350 0.351 0.000 0.278 267 T C -0.294 174.397 174.700 -0.014 0.000 1.011 267 T CA -0.278 61.879 62.100 0.094 0.000 1.014 267 T CB 1.927 70.823 68.868 0.046 0.000 1.293 267 T HN 0.726 nan 8.240 nan 0.000 0.554 268 T N -0.353 113.987 114.554 -0.356 0.000 2.778 268 T HA 0.659 5.220 4.350 0.351 0.000 0.293 268 T C -1.245 173.027 174.700 -0.714 0.000 1.144 268 T CA -0.393 61.404 62.100 -0.505 0.000 1.010 268 T CB 1.666 70.053 68.868 -0.802 0.000 1.325 268 T HN 0.743 nan 8.240 nan 0.000 0.515 269 T N -0.172 113.863 114.554 -0.865 0.000 2.908 269 T HA 0.506 5.067 4.350 0.351 0.000 0.290 269 T C -0.323 173.937 174.700 -0.733 0.000 1.034 269 T CA -0.615 60.895 62.100 -0.982 0.000 1.010 269 T CB 0.993 69.120 68.868 -1.235 0.000 1.068 269 T HN 0.721 nan 8.240 nan 0.000 0.481 270 W N 1.296 122.501 121.300 -0.158 0.000 3.256 270 W HA 0.286 4.935 4.660 -0.018 0.000 0.269 270 W C 1.005 177.486 176.519 -0.064 0.000 1.310 270 W CA -0.750 56.546 57.345 -0.081 0.000 1.673 270 W CB 0.299 29.740 29.460 -0.031 0.000 1.115 270 W HN 0.468 nan 8.180 nan 0.000 0.686 271 E N 0.402 120.628 120.200 0.045 0.000 2.373 271 E HA 0.080 4.641 4.350 0.351 0.000 0.267 271 E C 1.199 177.813 176.600 0.023 0.000 1.032 271 E CA 0.195 56.616 56.400 0.035 0.000 0.889 271 E CB 1.391 31.090 29.700 -0.003 0.000 0.984 271 E HN 0.192 nan 8.360 nan 0.000 0.425 272 G N 1.875 110.701 108.800 0.044 0.000 2.777 272 G HA2 -0.140 4.030 3.960 0.351 0.000 0.211 272 G HA3 -0.140 4.030 3.960 0.351 0.000 0.211 272 G C 0.795 175.711 174.900 0.028 0.000 1.149 272 G CA 0.239 45.361 45.100 0.037 0.000 0.785 272 G HN 0.661 nan 8.290 nan 0.000 0.536 273 N N 0.957 119.673 118.700 0.027 0.000 2.414 273 N HA 0.223 5.174 4.740 0.351 0.000 0.268 273 N C 1.438 176.966 175.510 0.029 0.000 1.286 273 N CA 0.699 53.766 53.050 0.028 0.000 0.896 273 N CB -0.236 38.269 38.487 0.031 0.000 1.093 273 N HN 0.078 nan 8.380 nan 0.000 0.480 274 T N 0.881 115.452 114.554 0.028 0.000 2.699 274 T HA -0.179 4.382 4.350 0.351 0.000 0.268 274 T C 2.248 176.970 174.700 0.037 0.000 1.036 274 T CA 2.152 64.269 62.100 0.028 0.000 1.147 274 T CB -0.721 68.161 68.868 0.024 0.000 0.862 274 T HN 0.895 nan 8.240 nan 0.000 0.446 275 D N 0.772 121.195 120.400 0.038 0.000 2.116 275 D HA -0.120 4.730 4.640 0.351 0.000 0.193 275 D C 2.311 178.669 176.300 0.096 0.000 0.998 275 D CA 1.697 55.726 54.000 0.048 0.000 0.836 275 D CB -1.006 39.808 40.800 0.023 0.000 0.951 275 D HN 0.354 nan 8.370 nan 0.000 0.449 276 V N 0.286 120.258 119.914 0.098 0.000 2.307 276 V HA -0.167 4.164 4.120 0.351 0.000 0.245 276 V C 2.678 178.916 176.094 0.241 0.000 1.045 276 V CA 1.858 64.269 62.300 0.185 0.000 1.024 276 V CB -0.561 31.333 31.823 0.118 0.000 0.651 276 V HN 0.424 nan 8.190 nan 0.000 0.449 277 R N -0.149 120.407 120.500 0.094 0.000 2.092 277 R HA -0.144 4.406 4.340 0.351 0.000 0.231 277 R C 2.318 178.651 176.300 0.055 0.000 1.119 277 R CA 1.552 57.682 56.100 0.049 0.000 0.970 277 R CB -0.263 30.037 30.300 -0.000 0.000 0.864 277 R HN 0.616 nan 8.270 nan 0.000 0.440 278 E N -0.300 119.916 120.200 0.026 0.000 2.106 278 E HA -0.217 4.344 4.350 0.351 0.000 0.192 278 E C 1.671 178.224 176.600 -0.078 0.000 0.984 278 E CA 1.034 57.389 56.400 -0.075 0.000 0.806 278 E CB -0.137 29.536 29.700 -0.044 0.000 0.750 278 E HN 0.305 nan 8.360 nan 0.000 0.458 279 Y N 0.383 120.647 120.300 -0.059 0.000 2.097 279 Y HA -0.331 4.425 4.550 0.344 0.000 0.282 279 Y C 1.933 177.732 175.900 -0.168 0.000 1.152 279 Y CA 1.700 59.743 58.100 -0.096 0.000 1.136 279 Y CB -0.463 37.991 38.460 -0.011 0.000 0.975 279 Y HN 0.037 nan 8.280 nan 0.000 0.498 280 Y N -0.263 119.978 120.300 -0.099 0.000 2.128 280 Y HA -0.285 4.504 4.550 0.398 0.000 0.284 280 Y C 2.682 178.449 175.900 -0.222 0.000 1.154 280 Y CA 1.735 59.778 58.100 -0.095 0.000 1.149 280 Y CB -1.114 37.453 38.460 0.178 0.000 0.976 280 Y HN 0.260 nan 8.280 nan 0.000 0.505 281 A N -0.292 122.473 122.820 -0.092 0.000 1.858 281 A HA -0.266 4.264 4.320 0.351 0.000 0.216 281 A C 2.110 179.473 177.584 -0.369 0.000 1.190 281 A CA 1.927 53.816 52.037 -0.246 0.000 0.617 281 A CB -0.809 17.866 19.000 -0.541 0.000 0.827 281 A HN 0.548 nan 8.150 nan 0.000 0.443 282 Q N -0.944 118.535 119.800 -0.534 0.000 2.061 282 Q HA -0.213 4.338 4.340 0.351 0.000 0.204 282 Q C 2.359 178.158 176.000 -0.336 0.000 0.984 282 Q CA 1.590 57.198 55.803 -0.326 0.000 0.846 282 Q CB -0.203 28.351 28.738 -0.307 0.000 0.902 282 Q HN 0.575 nan 8.270 nan 0.000 0.421 283 Q N 0.361 119.750 119.800 -0.684 0.000 2.124 283 Q HA -0.201 4.350 4.340 0.351 0.000 0.202 283 Q C 1.884 177.583 176.000 -0.502 0.000 0.977 283 Q CA 1.430 56.676 55.803 -0.928 0.000 0.850 283 Q CB -0.193 27.314 28.738 -2.052 0.000 0.901 283 Q HN 0.490 nan 8.270 nan 0.000 0.429 284 Q N 0.039 119.688 119.800 -0.252 0.000 2.083 284 Q HA -0.117 4.433 4.340 0.351 0.000 0.198 284 Q C 2.063 178.218 176.000 0.258 0.000 0.969 284 Q CA 0.637 56.603 55.803 0.273 0.000 0.838 284 Q CB -0.035 28.972 28.738 0.448 0.000 0.900 284 Q HN 0.266 nan 8.270 nan 0.000 0.436 285 L N 1.466 122.768 121.223 0.132 0.000 2.042 285 L HA -0.196 4.354 4.340 0.351 0.000 0.210 285 L C 1.936 178.804 176.870 -0.003 0.000 1.076 285 L CA 2.272 57.149 54.840 0.062 0.000 0.749 285 L CB -0.783 41.367 42.059 0.153 0.000 0.893 285 L HN 0.300 nan 8.230 nan 0.000 0.432 286 N N -0.763 117.935 118.700 -0.002 0.000 2.149 286 N HA -0.227 4.723 4.740 0.351 0.000 0.188 286 N C 1.922 177.504 175.510 0.121 0.000 1.019 286 N CA 1.583 54.644 53.050 0.019 0.000 0.857 286 N CB -0.316 38.154 38.487 -0.028 0.000 0.997 286 N HN 0.483 nan 8.380 nan 0.000 0.426 287 L N -0.249 121.066 121.223 0.154 0.000 1.994 287 L HA -0.146 4.405 4.340 0.351 0.000 0.208 287 L C 2.129 179.136 176.870 0.227 0.000 1.071 287 L CA 1.163 56.166 54.840 0.272 0.000 0.745 287 L CB -0.521 41.858 42.059 0.534 0.000 0.892 287 L HN 0.315 nan 8.230 nan 0.000 0.431 288 L N 0.737 121.875 121.223 -0.143 0.000 2.013 288 L HA -0.293 4.258 4.340 0.351 0.000 0.212 288 L C 2.187 178.981 176.870 -0.126 0.000 1.073 288 L CA 1.958 56.447 54.840 -0.585 0.000 0.753 288 L CB -0.978 40.501 42.059 -0.966 0.000 0.890 288 L HN 0.317 nan 8.230 nan 0.000 0.432 289 N N -1.035 117.609 118.700 -0.094 0.000 2.166 289 N HA -0.198 4.752 4.740 0.351 0.000 0.186 289 N C 1.882 177.336 175.510 -0.093 0.000 1.019 289 N CA 1.463 54.457 53.050 -0.093 0.000 0.856 289 N CB -0.566 37.844 38.487 -0.128 0.000 0.993 289 N HN 0.577 nan 8.380 nan 0.000 0.426 290 H N -0.922 118.107 119.070 -0.069 0.000 2.457 290 H HA -0.014 4.752 4.556 0.350 0.000 0.294 290 H C 1.444 176.692 175.328 -0.133 0.000 1.064 290 H CA 0.805 56.777 56.048 -0.126 0.000 1.330 290 H CB -0.024 29.618 29.762 -0.200 0.000 1.395 290 H HN 0.201 nan 8.280 nan 0.000 0.541 291 F N 0.399 120.389 119.950 0.065 0.000 2.187 291 F HA -0.125 4.611 4.527 0.349 0.000 0.295 291 F C 2.779 178.535 175.800 -0.073 0.000 1.091 291 F CA 1.672 59.641 58.000 -0.051 0.000 1.308 291 F CB -0.295 38.646 39.000 -0.098 0.000 1.030 291 F HN 0.147 nan 8.300 nan 0.000 0.487 292 T N -3.347 111.296 114.554 0.149 0.000 3.014 292 T HA 0.117 4.677 4.350 0.351 0.000 0.250 292 T C 0.668 175.476 174.700 0.181 0.000 1.060 292 T CA -0.102 62.077 62.100 0.131 0.000 1.040 292 T CB -0.006 68.890 68.868 0.047 0.000 0.971 292 T HN -0.093 nan 8.240 nan 0.000 0.497 293 Q N 0.609 120.431 119.800 0.036 0.000 2.241 293 Q HA 0.669 5.220 4.340 0.351 0.000 0.254 293 Q C 1.252 176.928 176.000 -0.539 0.000 0.917 293 Q CA 0.011 55.708 55.803 -0.178 0.000 0.919 293 Q CB 1.663 30.279 28.738 -0.204 0.000 1.237 293 Q HN 0.279 nan 8.270 nan 0.000 0.434 294 A N 2.903 125.170 122.820 -0.920 0.000 1.958 294 A HA -0.249 4.281 4.320 0.351 0.000 0.221 294 A C 1.613 178.747 177.584 -0.749 0.000 1.178 294 A CA 2.081 53.258 52.037 -1.434 0.000 0.642 294 A CB -0.273 18.268 19.000 -0.766 0.000 0.816 294 A HN 0.793 nan 8.150 nan 0.000 0.453 295 E N 0.468 120.409 120.200 -0.431 0.000 2.435 295 E HA 0.083 4.643 4.350 0.351 0.000 0.195 295 E C 1.018 177.491 176.600 -0.212 0.000 1.029 295 E CA 0.479 56.724 56.400 -0.259 0.000 0.865 295 E CB -0.903 28.671 29.700 -0.210 0.000 0.833 295 E HN 0.394 nan 8.360 nan 0.000 0.510 296 G N 1.578 110.236 108.800 -0.237 0.000 2.491 296 G HA2 -0.056 4.115 3.960 0.351 0.000 0.238 296 G HA3 -0.056 4.115 3.960 0.351 0.000 0.238 296 G C 0.030 174.960 174.900 0.050 0.000 1.277 296 G CA -0.213 44.781 45.100 -0.175 0.000 0.851 296 G HN -0.086 nan 8.290 nan 0.000 0.573 297 D N 0.535 121.094 120.400 0.265 0.000 2.218 297 D HA -0.081 4.770 4.640 0.351 0.000 0.204 297 D C 1.945 178.223 176.300 -0.038 0.000 0.976 297 D CA 0.973 55.033 54.000 0.100 0.000 0.853 297 D CB 0.138 40.949 40.800 0.018 0.000 0.939 297 D HN 0.322 nan 8.370 nan 0.000 0.481 298 L N -0.215 120.956 121.223 -0.086 0.000 3.066 298 L HA 0.230 4.781 4.340 0.351 0.000 0.265 298 L C 0.107 176.995 176.870 0.030 0.000 1.232 298 L CA -0.755 53.961 54.840 -0.208 0.000 1.031 298 L CB 0.018 41.636 42.059 -0.735 0.000 1.379 298 L HN -0.163 nan 8.230 nan 0.000 0.563 299 F N 3.054 122.973 119.950 -0.053 0.000 2.549 299 F HA -0.086 4.650 4.527 0.350 0.000 0.400 299 F C 1.451 177.251 175.800 -0.001 0.000 1.011 299 F CA -0.153 57.829 58.000 -0.030 0.000 1.148 299 F CB 0.507 39.492 39.000 -0.025 0.000 0.993 299 F HN 0.150 nan 8.300 nan 0.000 0.540 300 I N 3.190 123.432 120.570 -0.547 0.000 3.030 300 I HA 0.414 4.795 4.170 0.351 0.000 0.270 300 I C 0.932 176.644 176.117 -0.674 0.000 1.211 300 I CA 0.636 61.589 61.300 -0.579 0.000 1.479 300 I CB -0.725 36.809 38.000 -0.775 0.000 1.105 300 I HN 0.778 nan 8.210 nan 0.000 0.447 301 G N 1.420 109.366 108.800 -1.424 0.000 2.525 301 G HA2 -0.152 4.019 3.960 0.351 0.000 0.685 301 G HA3 -0.152 4.019 3.960 0.351 0.000 0.685 301 G C -0.531 174.179 174.900 -0.318 0.000 1.285 301 G CA -0.142 44.452 45.100 -0.844 0.000 0.849 301 G HN 0.104 nan 8.290 nan 0.000 0.653 302 D N 0.005 120.464 120.400 0.097 0.000 2.348 302 D HA -0.057 4.794 4.640 0.351 0.000 0.216 302 D C 1.979 178.343 176.300 0.107 0.000 0.970 302 D CA 1.379 55.505 54.000 0.211 0.000 0.889 302 D CB -0.020 40.937 40.800 0.261 0.000 0.912 302 D HN 0.698 nan 8.370 nan 0.000 0.524 303 H N -1.764 117.321 119.070 0.025 0.000 2.553 303 H HA 0.006 4.773 4.556 0.352 0.000 0.265 303 H C -0.042 175.224 175.328 -0.103 0.000 0.964 303 H CA -0.189 55.817 56.048 -0.070 0.000 1.156 303 H CB -0.541 29.124 29.762 -0.162 0.000 1.411 303 H HN 0.066 nan 8.280 nan 0.000 0.558 304 Y N 2.380 122.515 120.300 -0.274 0.000 2.309 304 Y HA 0.168 4.930 4.550 0.352 0.000 0.327 304 Y C 0.900 176.822 175.900 0.036 0.000 1.172 304 Y CA -0.383 57.660 58.100 -0.095 0.000 1.280 304 Y CB 1.089 39.475 38.460 -0.124 0.000 1.234 304 Y HN 0.004 nan 8.280 nan 0.000 0.512 305 K N 3.895 124.455 120.400 0.267 0.000 2.276 305 K HA 0.322 4.853 4.320 0.351 0.000 0.283 305 K C -1.168 175.592 176.600 0.267 0.000 1.044 305 K CA -0.492 55.908 56.287 0.188 0.000 0.944 305 K CB 0.378 32.974 32.500 0.160 0.000 1.012 305 K HN 0.503 nan 8.250 nan 0.000 0.472 306 I N 5.366 126.014 120.570 0.130 0.000 2.336 306 I HA 0.228 4.608 4.170 0.351 0.000 0.292 306 I C -0.436 175.716 176.117 0.058 0.000 0.991 306 I CA -0.514 60.929 61.300 0.238 0.000 1.227 306 I CB 0.356 38.485 38.000 0.215 0.000 1.366 306 I HN 0.599 nan 8.210 nan 0.000 0.466 307 Y N 5.194 125.610 120.300 0.194 0.000 2.549 307 Y HA 0.501 5.260 4.550 0.349 0.000 0.339 307 Y C -0.407 175.655 175.900 0.270 0.000 1.053 307 Y CA -0.881 57.319 58.100 0.167 0.000 1.105 307 Y CB 2.405 40.913 38.460 0.080 0.000 1.258 307 Y HN 0.414 nan 8.280 nan 0.000 0.478 308 F N 2.783 122.881 119.950 0.247 0.000 2.467 308 F HA 0.535 5.267 4.527 0.342 0.000 0.336 308 F C -0.849 175.045 175.800 0.156 0.000 1.123 308 F CA -1.572 56.562 58.000 0.223 0.000 0.964 308 F CB 1.238 40.368 39.000 0.218 0.000 1.136 308 F HN 0.277 nan 8.300 nan 0.000 0.447 309 K N 4.976 125.155 120.400 -0.369 0.000 2.419 309 K HA 0.530 5.060 4.320 0.351 0.000 0.244 309 K C -0.045 176.068 176.600 -0.813 0.000 1.045 309 K CA -0.327 55.688 56.287 -0.455 0.000 1.004 309 K CB 0.609 33.026 32.500 -0.139 0.000 1.376 309 K HN 0.769 nan 8.250 nan 0.000 0.460 310 G N 2.060 110.157 108.800 -1.172 0.000 2.569 310 G HA2 0.010 4.180 3.960 0.351 0.000 0.249 310 G HA3 0.010 4.180 3.960 0.351 0.000 0.249 310 G C -0.666 174.078 174.900 -0.260 0.000 1.216 310 G CA -0.383 44.222 45.100 -0.823 0.000 0.845 310 G HN 0.725 nan 8.290 nan 0.000 0.568 311 H N 1.951 120.943 119.070 -0.131 0.000 2.928 311 H HA 0.047 4.824 4.556 0.369 0.000 0.338 311 H C -1.332 173.974 175.328 -0.036 0.000 1.047 311 H CA -1.148 54.864 56.048 -0.060 0.000 1.435 311 H CB 1.632 31.377 29.762 -0.027 0.000 1.428 311 H HN 0.091 nan 8.280 nan 0.000 0.590 312 P HA -0.120 nan 4.420 nan 0.000 0.218 312 P C 0.856 178.237 177.300 0.136 0.000 1.146 312 P CA 1.319 64.380 63.100 -0.065 0.000 0.813 312 P CB 0.324 31.928 31.700 -0.160 0.000 0.778 313 R N -1.447 119.320 120.500 0.445 0.000 2.546 313 R HA 0.273 4.823 4.340 0.351 0.000 0.320 313 R C 1.892 178.305 176.300 0.187 0.000 1.021 313 R CA 0.276 56.578 56.100 0.337 0.000 1.088 313 R CB -0.532 30.064 30.300 0.494 0.000 1.278 313 R HN 0.173 nan 8.270 nan 0.000 0.557 314 G N 0.841 109.757 108.800 0.193 0.000 2.442 314 G HA2 -0.136 4.034 3.960 0.351 0.000 0.219 314 G HA3 -0.136 4.034 3.960 0.351 0.000 0.219 314 G C 1.028 175.994 174.900 0.110 0.000 1.141 314 G CA 0.882 46.055 45.100 0.122 0.000 0.763 314 G HN 0.501 nan 8.290 nan 0.000 0.554 315 G N 1.115 109.986 108.800 0.118 0.000 2.622 315 G HA2 -0.418 3.753 3.960 0.351 0.000 0.307 315 G HA3 -0.418 3.753 3.960 0.351 0.000 0.307 315 G C 1.301 176.271 174.900 0.117 0.000 1.226 315 G CA 1.260 46.421 45.100 0.100 0.000 0.997 315 G HN 0.806 nan 8.290 nan 0.000 0.551 316 E N 1.387 121.647 120.200 0.099 0.000 2.265 316 E HA -0.065 4.495 4.350 0.351 0.000 0.196 316 E C 2.664 179.355 176.600 0.151 0.000 0.996 316 E CA 1.790 58.259 56.400 0.115 0.000 0.832 316 E CB -0.289 29.465 29.700 0.090 0.000 0.756 316 E HN 0.760 nan 8.360 nan 0.000 0.491 317 I N 1.309 121.963 120.570 0.141 0.000 2.226 317 I HA -0.267 4.114 4.170 0.351 0.000 0.245 317 I C 2.051 178.335 176.117 0.278 0.000 1.100 317 I CA 1.160 62.567 61.300 0.179 0.000 1.374 317 I CB -0.437 37.656 38.000 0.156 0.000 1.057 317 I HN 0.050 nan 8.210 nan 0.000 0.413 318 N N 1.131 120.015 118.700 0.307 0.000 2.043 318 N HA -0.190 4.760 4.740 0.351 0.000 0.193 318 N C 1.438 177.138 175.510 0.317 0.000 1.037 318 N CA 1.586 54.903 53.050 0.444 0.000 0.851 318 N CB -0.602 38.105 38.487 0.366 0.000 1.027 318 N HN 0.298 nan 8.380 nan 0.000 0.422 319 D N -0.136 120.397 120.400 0.222 0.000 2.133 319 D HA -0.187 4.663 4.640 0.351 0.000 0.195 319 D C 1.836 178.213 176.300 0.128 0.000 0.997 319 D CA 0.819 54.912 54.000 0.155 0.000 0.840 319 D CB -0.611 40.266 40.800 0.128 0.000 0.947 319 D HN 0.344 nan 8.370 nan 0.000 0.452 320 Y N 1.137 121.457 120.300 0.035 0.000 2.165 320 Y HA -0.216 4.546 4.550 0.353 0.000 0.286 320 Y C 2.173 178.035 175.900 -0.064 0.000 1.155 320 Y CA 1.195 59.292 58.100 -0.004 0.000 1.164 320 Y CB -0.086 38.381 38.460 0.012 0.000 0.978 320 Y HN -0.095 nan 8.280 nan 0.000 0.513 321 I N -0.099 120.463 120.570 -0.013 0.000 2.142 321 I HA -0.321 4.059 4.170 0.351 0.000 0.240 321 I C 2.403 178.361 176.117 -0.264 0.000 1.078 321 I CA 1.503 62.637 61.300 -0.276 0.000 1.343 321 I CB -1.455 36.063 38.000 -0.803 0.000 1.046 321 I HN 0.323 nan 8.210 nan 0.000 0.405 322 L N 0.292 121.423 121.223 -0.154 0.000 2.083 322 L HA -0.222 4.328 4.340 0.351 0.000 0.209 322 L C 2.084 178.903 176.870 -0.084 0.000 1.083 322 L CA 1.602 56.405 54.840 -0.061 0.000 0.752 322 L CB -0.790 41.300 42.059 0.052 0.000 0.899 322 L HN 0.369 nan 8.230 nan 0.000 0.433 323 N N -0.403 118.232 118.700 -0.108 0.000 2.331 323 N HA -0.111 4.840 4.740 0.351 0.000 0.180 323 N C 1.303 176.695 175.510 -0.196 0.000 1.019 323 N CA 0.763 53.733 53.050 -0.133 0.000 0.881 323 N CB 0.116 38.525 38.487 -0.130 0.000 0.972 323 N HN 0.368 nan 8.380 nan 0.000 0.435 324 N N -0.229 118.303 118.700 -0.280 0.000 2.227 324 N HA 0.147 5.098 4.740 0.351 0.000 0.196 324 N C -0.221 175.159 175.510 -0.217 0.000 1.142 324 N CA -0.024 52.841 53.050 -0.308 0.000 0.887 324 N CB 0.855 39.016 38.487 -0.544 0.000 1.022 324 N HN 0.069 nan 8.380 nan 0.000 0.500 325 A N 1.609 124.316 122.820 -0.190 0.000 2.246 325 A HA 0.517 5.048 4.320 0.351 0.000 0.291 325 A C 0.191 177.713 177.584 -0.105 0.000 1.103 325 A CA -0.288 51.660 52.037 -0.148 0.000 0.844 325 A CB 0.608 19.512 19.000 -0.161 0.000 1.136 325 A HN 0.189 nan 8.150 nan 0.000 0.500 326 K N 0.102 120.454 120.400 -0.080 0.000 2.435 326 K HA 0.476 5.007 4.320 0.351 0.000 0.251 326 K C -0.917 175.659 176.600 -0.040 0.000 0.954 326 K CA -0.974 55.279 56.287 -0.057 0.000 0.820 326 K CB 1.066 33.534 32.500 -0.053 0.000 1.292 326 K HN 0.518 nan 8.250 nan 0.000 0.436 327 N N 0.658 119.337 118.700 -0.035 0.000 2.705 327 N HA -0.223 4.728 4.740 0.351 0.000 0.255 327 N C -1.056 174.434 175.510 -0.033 0.000 1.008 327 N CA 0.892 53.923 53.050 -0.031 0.000 0.742 327 N CB -1.052 37.425 38.487 -0.018 0.000 0.906 327 N HN 0.729 nan 8.380 nan 0.000 0.541 328 I N -0.081 120.468 120.570 -0.034 0.000 2.569 328 I HA 0.236 4.616 4.170 0.351 0.000 0.296 328 I C -0.189 175.904 176.117 -0.040 0.000 1.028 328 I CA -0.423 60.866 61.300 -0.018 0.000 1.082 328 I CB 1.674 39.693 38.000 0.030 0.000 1.264 328 I HN -0.055 nan 8.210 nan 0.000 0.429 329 T N 6.206 120.691 114.554 -0.115 0.000 2.743 329 T HA 0.214 4.775 4.350 0.351 0.000 0.292 329 T C -0.098 174.659 174.700 0.095 0.000 0.972 329 T CA -0.393 61.639 62.100 -0.113 0.000 0.967 329 T CB 0.266 68.877 68.868 -0.427 0.000 0.926 329 T HN 0.536 nan 8.240 nan 0.000 0.459 330 N N 3.587 122.366 118.700 0.131 0.000 2.513 330 N HA 0.192 5.143 4.740 0.351 0.000 0.268 330 N C -0.748 174.847 175.510 0.142 0.000 1.180 330 N CA -0.144 53.019 53.050 0.189 0.000 0.948 330 N CB 0.538 39.124 38.487 0.165 0.000 1.083 330 N HN 0.512 nan 8.380 nan 0.000 0.455 331 I N 4.831 125.463 120.570 0.102 0.000 2.328 331 I HA 0.268 4.648 4.170 0.351 0.000 0.287 331 I C -2.111 173.981 176.117 -0.042 0.000 1.012 331 I CA -2.208 59.106 61.300 0.023 0.000 1.195 331 I CB 1.748 39.741 38.000 -0.011 0.000 1.350 331 I HN 0.358 nan 8.210 nan 0.000 0.464 332 P HA -0.104 nan 4.420 nan 0.000 0.261 332 P C 0.531 177.782 177.300 -0.081 0.000 1.165 332 P CA 0.280 63.351 63.100 -0.047 0.000 0.759 332 P CB 0.793 32.461 31.700 -0.054 0.000 0.772 333 A N 4.402 127.171 122.820 -0.084 0.000 2.019 333 A HA -0.225 4.305 4.320 0.351 0.000 0.219 333 A C 1.732 179.242 177.584 -0.123 0.000 1.164 333 A CA 1.939 53.905 52.037 -0.118 0.000 0.644 333 A CB -1.314 17.642 19.000 -0.073 0.000 0.805 333 A HN 0.750 nan 8.150 nan 0.000 0.449 334 N N -0.415 118.214 118.700 -0.118 0.000 2.459 334 N HA 0.044 4.994 4.740 0.351 0.000 0.181 334 N C 0.364 175.779 175.510 -0.158 0.000 1.046 334 N CA 0.414 53.360 53.050 -0.173 0.000 0.904 334 N CB -0.457 37.918 38.487 -0.186 0.000 0.964 334 N HN 0.482 nan 8.380 nan 0.000 0.444 335 I N 1.669 122.183 120.570 -0.093 0.000 2.421 335 I HA 0.015 4.395 4.170 0.351 0.000 0.291 335 I C 0.049 176.144 176.117 -0.037 0.000 1.089 335 I CA -0.301 60.979 61.300 -0.034 0.000 1.354 335 I CB 0.490 38.487 38.000 -0.004 0.000 1.413 335 I HN 0.113 nan 8.210 nan 0.000 0.513 336 S N 5.435 121.143 115.700 0.012 0.000 2.549 336 S HA -0.010 4.670 4.470 0.351 0.000 0.286 336 S C 0.935 175.526 174.600 -0.015 0.000 1.314 336 S CA -0.430 57.784 58.200 0.024 0.000 1.062 336 S CB 0.408 63.676 63.200 0.114 0.000 0.865 336 S HN 0.560 nan 8.310 nan 0.000 0.498 337 F N 3.090 122.939 119.950 -0.170 0.000 2.154 337 F HA -0.182 4.554 4.527 0.348 0.000 0.301 337 F C 1.840 177.485 175.800 -0.258 0.000 1.087 337 F CA 1.859 59.723 58.000 -0.226 0.000 1.274 337 F CB -0.186 38.641 39.000 -0.287 0.000 1.009 337 F HN 0.625 nan 8.300 nan 0.000 0.485 338 E N -0.194 119.953 120.200 -0.089 0.000 2.265 338 E HA -0.147 4.414 4.350 0.351 0.000 0.196 338 E C 2.220 178.630 176.600 -0.316 0.000 0.996 338 E CA 1.091 57.302 56.400 -0.315 0.000 0.832 338 E CB -0.488 28.830 29.700 -0.636 0.000 0.756 338 E HN 0.328 nan 8.360 nan 0.000 0.491 339 V N 0.806 120.572 119.914 -0.248 0.000 2.407 339 V HA -0.246 4.084 4.120 0.351 0.000 0.248 339 V C 2.070 177.878 176.094 -0.477 0.000 1.055 339 V CA 1.383 63.495 62.300 -0.313 0.000 1.049 339 V CB -0.510 31.171 31.823 -0.236 0.000 0.662 339 V HN 0.320 nan 8.190 nan 0.000 0.455 340 L N -0.841 120.095 121.223 -0.477 0.000 2.083 340 L HA -0.228 4.323 4.340 0.351 0.000 0.209 340 L C 2.486 179.106 176.870 -0.417 0.000 1.083 340 L CA 2.055 56.606 54.840 -0.482 0.000 0.752 340 L CB -0.595 41.067 42.059 -0.660 0.000 0.899 340 L HN 0.382 nan 8.230 nan 0.000 0.433 341 M N -0.171 119.186 119.600 -0.404 0.000 2.132 341 M HA -0.208 4.482 4.480 0.351 0.000 0.263 341 M C 2.405 178.572 176.300 -0.222 0.000 1.065 341 M CA 1.734 56.872 55.300 -0.269 0.000 1.122 341 M CB 0.015 32.465 32.600 -0.249 0.000 1.365 341 M HN 0.155 nan 8.290 nan 0.000 0.411 342 M N -0.185 119.246 119.600 -0.282 0.000 2.108 342 M HA -0.155 4.536 4.480 0.351 0.000 0.261 342 M C 1.788 177.850 176.300 -0.395 0.000 1.066 342 M CA 2.226 57.339 55.300 -0.312 0.000 1.107 342 M CB -0.746 31.550 32.600 -0.507 0.000 1.356 342 M HN 0.454 nan 8.290 nan 0.000 0.406 343 T N -2.849 111.407 114.554 -0.497 0.000 3.129 343 T HA 0.325 4.886 4.350 0.351 0.000 0.251 343 T C 1.294 175.896 174.700 -0.163 0.000 1.117 343 T CA 0.349 62.218 62.100 -0.384 0.000 1.034 343 T CB -0.256 68.245 68.868 -0.613 0.000 0.968 343 T HN 0.635 nan 8.240 nan 0.000 0.526 344 G N 1.539 110.252 108.800 -0.144 0.000 2.221 344 G HA2 -0.220 3.951 3.960 0.351 0.000 0.265 344 G HA3 -0.220 3.951 3.960 0.351 0.000 0.265 344 G C 0.280 175.128 174.900 -0.087 0.000 1.041 344 G CA 0.360 45.411 45.100 -0.082 0.000 0.807 344 G HN 0.613 nan 8.290 nan 0.000 0.502 345 L N -0.203 120.937 121.223 -0.139 0.000 3.017 345 L HA 0.395 4.945 4.340 0.351 0.000 0.255 345 L C 1.290 178.046 176.870 -0.190 0.000 1.247 345 L CA -0.556 54.208 54.840 -0.126 0.000 1.038 345 L CB 0.206 42.215 42.059 -0.084 0.000 1.380 345 L HN 0.180 nan 8.230 nan 0.000 0.548 346 L N 2.355 123.468 121.223 -0.183 0.000 2.485 346 L HA 0.136 4.686 4.340 0.351 0.000 0.275 346 L C -1.530 175.268 176.870 -0.121 0.000 1.207 346 L CA -1.148 53.580 54.840 -0.187 0.000 0.855 346 L CB 0.191 42.181 42.059 -0.115 0.000 1.114 346 L HN 0.012 nan 8.230 nan 0.000 0.485 347 P HA 0.157 nan 4.420 nan 0.000 0.282 347 P C -0.349 176.978 177.300 0.046 0.000 1.287 347 P CA -0.490 62.583 63.100 -0.046 0.000 0.792 347 P CB 0.957 32.610 31.700 -0.078 0.000 1.163 348 D N -0.896 119.587 120.400 0.139 0.000 2.117 348 D HA -0.032 4.819 4.640 0.351 0.000 0.198 348 D C 0.385 176.791 176.300 0.177 0.000 0.982 348 D CA 1.765 55.883 54.000 0.198 0.000 0.828 348 D CB 0.114 41.125 40.800 0.352 0.000 0.967 348 D HN 0.193 nan 8.370 nan 0.000 0.464 349 K N -0.246 120.257 120.400 0.172 0.000 2.469 349 K HA 0.562 5.092 4.320 0.351 0.000 0.254 349 K C -1.126 175.474 176.600 0.001 0.000 0.939 349 K CA -0.816 55.551 56.287 0.133 0.000 0.812 349 K CB 3.157 35.743 32.500 0.143 0.000 1.301 349 K HN -0.269 nan 8.250 nan 0.000 0.433 350 V N 0.316 120.205 119.914 -0.041 0.000 2.686 350 V HA 0.797 5.128 4.120 0.351 0.000 0.306 350 V C -0.016 176.022 176.094 -0.093 0.000 1.065 350 V CA -0.911 61.240 62.300 -0.248 0.000 0.894 350 V CB 2.076 33.798 31.823 -0.168 0.000 1.004 350 V HN 0.894 nan 8.190 nan 0.000 0.424 351 G N 1.217 109.815 108.800 -0.337 0.000 2.690 351 G HA2 0.910 5.080 3.960 0.351 0.000 0.293 351 G HA3 0.910 5.080 3.960 0.351 0.000 0.293 351 G C -0.432 174.359 174.900 -0.181 0.000 1.399 351 G CA 0.067 45.069 45.100 -0.163 0.000 0.890 351 G HN 1.421 nan 8.290 nan 0.000 0.485 352 G N -1.508 107.332 108.800 0.066 0.000 2.350 352 G HA2 0.474 4.645 3.960 0.351 0.000 0.276 352 G HA3 0.474 4.645 3.960 0.351 0.000 0.276 352 G C -1.241 173.603 174.900 -0.093 0.000 1.313 352 G CA 0.012 45.088 45.100 -0.041 0.000 0.903 352 G HN 1.280 nan 8.290 nan 0.000 0.490 353 V N 1.486 121.306 119.914 -0.157 0.000 2.686 353 V HA 0.516 4.846 4.120 0.351 0.000 0.295 353 V C 1.450 177.329 176.094 -0.358 0.000 1.055 353 V CA 0.271 62.397 62.300 -0.289 0.000 1.050 353 V CB 1.122 32.776 31.823 -0.282 0.000 0.984 353 V HN 1.855 nan 8.190 nan 0.000 0.482 354 A N 4.068 126.491 122.820 -0.661 0.000 2.580 354 A HA 0.360 4.890 4.320 0.351 0.000 0.244 354 A C 0.488 178.000 177.584 -0.121 0.000 1.045 354 A CA 0.922 52.521 52.037 -0.730 0.000 0.761 354 A CB -0.081 18.033 19.000 -1.476 0.000 0.962 354 A HN 0.956 nan 8.150 nan 0.000 0.512 355 S N 1.434 117.251 115.700 0.195 0.000 2.564 355 S HA 0.475 5.156 4.470 0.351 0.000 0.274 355 S C 1.131 176.004 174.600 0.454 0.000 1.124 355 S CA 0.044 58.442 58.200 0.329 0.000 0.869 355 S CB 1.590 64.892 63.200 0.170 0.000 1.105 355 S HN 0.764 nan 8.310 nan 0.000 0.472 356 S N 1.802 117.692 115.700 0.316 0.000 2.420 356 S HA -0.148 4.533 4.470 0.351 0.000 0.237 356 S C 1.909 176.626 174.600 0.195 0.000 1.023 356 S CA 1.923 60.229 58.200 0.176 0.000 0.991 356 S CB -0.838 62.371 63.200 0.015 0.000 0.792 356 S HN 0.758 nan 8.310 nan 0.000 0.488 357 L N -0.939 120.281 121.223 -0.006 0.000 2.191 357 L HA -0.017 4.534 4.340 0.351 0.000 0.212 357 L C 1.775 178.428 176.870 -0.362 0.000 1.103 357 L CA 1.651 56.319 54.840 -0.288 0.000 0.769 357 L CB -1.297 40.364 42.059 -0.662 0.000 0.908 357 L HN 0.126 nan 8.230 nan 0.000 0.438 358 Y N -1.185 119.072 120.300 -0.071 0.000 2.571 358 Y HA 0.008 4.766 4.550 0.347 0.000 0.294 358 Y C 1.921 177.824 175.900 0.004 0.000 1.141 358 Y CA 0.746 58.788 58.100 -0.097 0.000 1.308 358 Y CB -0.588 37.781 38.460 -0.152 0.000 1.002 358 Y HN 0.124 nan 8.280 nan 0.000 0.551 359 F N -0.612 119.377 119.950 0.063 0.000 2.293 359 F HA -0.152 4.586 4.527 0.352 0.000 0.300 359 F C 2.164 178.004 175.800 0.067 0.000 1.086 359 F CA 1.305 59.348 58.000 0.072 0.000 1.375 359 F CB -0.374 38.673 39.000 0.077 0.000 1.045 359 F HN 0.014 nan 8.300 nan 0.000 0.516 360 S N -1.252 114.544 115.700 0.161 0.000 2.730 360 S HA 0.275 4.955 4.470 0.351 0.000 0.244 360 S C -0.022 174.550 174.600 -0.046 0.000 1.022 360 S CA -0.455 57.776 58.200 0.051 0.000 1.014 360 S CB -0.377 62.725 63.200 -0.164 0.000 0.963 360 S HN 0.051 nan 8.310 nan 0.000 0.540 361 L N 3.417 124.619 121.223 -0.035 0.000 2.305 361 L HA 0.563 5.113 4.340 0.351 0.000 0.281 361 L C -2.741 174.136 176.870 0.012 0.000 1.085 361 L CA -1.864 52.955 54.840 -0.036 0.000 0.813 361 L CB 0.131 42.121 42.059 -0.115 0.000 1.157 361 L HN -0.080 nan 8.230 nan 0.000 0.436 362 P HA 0.038 nan 4.420 nan 0.000 0.262 362 P C -0.108 177.213 177.300 0.033 0.000 1.182 362 P CA -0.029 63.090 63.100 0.032 0.000 0.761 362 P CB 0.336 32.054 31.700 0.030 0.000 0.795 363 K N 3.117 123.537 120.400 0.032 0.000 2.152 363 K HA -0.187 4.343 4.320 0.351 0.000 0.206 363 K C 1.217 177.833 176.600 0.027 0.000 1.048 363 K CA 1.670 57.973 56.287 0.026 0.000 0.933 363 K CB -0.319 32.192 32.500 0.019 0.000 0.721 363 K HN 0.527 nan 8.250 nan 0.000 0.447 364 E N 1.175 121.394 120.200 0.032 0.000 2.333 364 E HA -0.123 4.438 4.350 0.351 0.000 0.198 364 E C 1.351 177.979 176.600 0.046 0.000 1.007 364 E CA 1.013 57.435 56.400 0.036 0.000 0.845 364 E CB -0.077 29.647 29.700 0.040 0.000 0.766 364 E HN 0.334 nan 8.360 nan 0.000 0.507 365 K N 0.186 120.615 120.400 0.048 0.000 2.367 365 K HA 0.193 4.724 4.320 0.351 0.000 0.194 365 K C 0.061 176.700 176.600 0.064 0.000 1.027 365 K CA -0.064 56.259 56.287 0.060 0.000 1.075 365 K CB 0.445 32.978 32.500 0.055 0.000 0.845 365 K HN 0.120 nan 8.250 nan 0.000 0.529 366 I N 1.127 121.732 120.570 0.057 0.000 2.452 366 I HA -0.071 4.309 4.170 0.351 0.000 0.287 366 I C 1.419 177.551 176.117 0.026 0.000 1.079 366 I CA -0.024 61.316 61.300 0.068 0.000 1.387 366 I CB 1.479 39.502 38.000 0.039 0.000 1.404 366 I HN 0.052 nan 8.210 nan 0.000 0.522 367 S N 5.371 121.120 115.700 0.081 0.000 2.324 367 S HA 0.111 4.792 4.470 0.351 0.000 0.210 367 S C 0.376 174.912 174.600 -0.107 0.000 1.027 367 S CA 0.776 59.023 58.200 0.078 0.000 0.945 367 S CB 0.200 63.604 63.200 0.340 0.000 0.908 367 S HN 0.622 nan 8.310 nan 0.000 0.496 368 H N -0.709 118.538 119.070 0.296 0.000 3.085 368 H HA 0.404 5.169 4.556 0.350 0.000 0.356 368 H C -1.418 173.937 175.328 0.046 0.000 1.178 368 H CA -0.490 55.668 56.048 0.182 0.000 1.214 368 H CB 1.098 30.990 29.762 0.217 0.000 1.881 368 H HN 0.218 nan 8.280 nan 0.000 0.538 369 I N 3.923 124.440 120.570 -0.088 0.000 2.354 369 I HA 0.229 4.609 4.170 0.351 0.000 0.292 369 I C -0.319 175.532 176.117 -0.443 0.000 0.989 369 I CA -0.637 60.372 61.300 -0.486 0.000 1.188 369 I CB 1.141 38.669 38.000 -0.786 0.000 1.342 369 I HN 0.227 nan 8.210 nan 0.000 0.457 370 I N 6.463 126.743 120.570 -0.483 0.000 2.441 370 I HA 0.393 4.773 4.170 0.351 0.000 0.295 370 I C -0.512 175.189 176.117 -0.692 0.000 0.994 370 I CA -0.067 61.005 61.300 -0.381 0.000 1.144 370 I CB 1.174 39.120 38.000 -0.090 0.000 1.314 370 I HN 0.222 nan 8.210 nan 0.000 0.445 371 F N 2.445 122.121 119.950 -0.457 0.000 2.458 371 F HA 0.537 5.275 4.527 0.352 0.000 0.330 371 F C 0.835 176.419 175.800 -0.360 0.000 1.082 371 F CA -0.734 56.993 58.000 -0.455 0.000 0.995 371 F CB 1.572 40.239 39.000 -0.555 0.000 1.170 371 F HN 0.432 nan 8.300 nan 0.000 0.478 372 T N -0.869 113.537 114.554 -0.247 0.000 2.910 372 T HA 0.615 5.176 4.350 0.351 0.000 0.293 372 T C -0.195 174.536 174.700 0.051 0.000 1.015 372 T CA -0.478 61.257 62.100 -0.607 0.000 1.094 372 T CB 1.660 70.171 68.868 -0.594 0.000 0.968 372 T HN 0.621 nan 8.240 nan 0.000 0.521 384 L N -0.731 120.530 121.223 0.063 0.000 2.083 384 L HA 0.000 4.551 4.340 0.351 0.000 0.209 384 L C 1.256 178.130 176.870 0.006 0.000 1.083 384 L CA 2.168 57.023 54.840 0.026 0.000 0.752 384 L CB -0.555 41.510 42.059 0.010 0.000 0.899 384 L HN 0.594 nan 8.230 nan 0.000 0.433 385 N N 0.675 119.381 118.700 0.010 0.000 2.434 385 N HA -0.023 4.927 4.740 0.351 0.000 0.196 385 N C 0.182 175.705 175.510 0.021 0.000 1.183 385 N CA -0.277 52.777 53.050 0.006 0.000 0.849 385 N CB -0.222 38.264 38.487 -0.003 0.000 0.992 385 N HN 0.369 nan 8.380 nan 0.000 0.460 386 N N 2.536 121.259 118.700 0.039 0.000 2.411 386 N HA -0.030 4.920 4.740 0.351 0.000 0.265 386 N C -1.512 174.039 175.510 0.069 0.000 1.266 386 N CA -1.049 52.044 53.050 0.071 0.000 0.889 386 N CB 1.073 39.641 38.487 0.135 0.000 1.069 386 N HN 0.100 nan 8.380 nan 0.000 0.476 387 P HA -0.184 nan 4.420 nan 0.000 0.216 387 P C 1.250 178.673 177.300 0.205 0.000 1.150 387 P CA 1.308 64.482 63.100 0.124 0.000 0.837 387 P CB -0.073 31.689 31.700 0.103 0.000 0.786 388 Y N 0.481 120.844 120.300 0.105 0.000 2.181 388 Y HA -0.182 4.575 4.550 0.345 0.000 0.288 388 Y C 2.383 178.325 175.900 0.070 0.000 1.146 388 Y CA 0.475 58.685 58.100 0.183 0.000 1.164 388 Y CB -0.210 38.439 38.460 0.315 0.000 0.982 388 Y HN -0.280 nan 8.280 nan 0.000 0.515 389 V N 0.581 120.429 119.914 -0.110 0.000 2.287 389 V HA -0.342 3.989 4.120 0.351 0.000 0.248 389 V C 2.293 178.315 176.094 -0.120 0.000 1.053 389 V CA 1.813 63.819 62.300 -0.489 0.000 1.027 389 V CB -0.529 30.919 31.823 -0.624 0.000 0.646 389 V HN 0.312 nan 8.190 nan 0.000 0.447 390 K N -0.105 120.294 120.400 -0.002 0.000 2.032 390 K HA -0.126 4.405 4.320 0.351 0.000 0.209 390 K C 2.118 178.802 176.600 0.140 0.000 1.048 390 K CA 1.269 57.593 56.287 0.061 0.000 0.927 390 K CB -0.881 31.669 32.500 0.084 0.000 0.712 390 K HN 0.405 nan 8.250 nan 0.000 0.441 391 V N 1.680 121.727 119.914 0.222 0.000 2.255 391 V HA -0.275 4.055 4.120 0.351 0.000 0.247 391 V C 2.496 178.690 176.094 0.167 0.000 1.051 391 V CA 1.876 64.350 62.300 0.290 0.000 1.018 391 V CB -0.403 31.604 31.823 0.306 0.000 0.641 391 V HN 0.316 nan 8.190 nan 0.000 0.445 392 M N -0.998 118.673 119.600 0.118 0.000 2.159 392 M HA -0.182 4.508 4.480 0.351 0.000 0.263 392 M C 2.413 178.706 176.300 -0.012 0.000 1.063 392 M CA 1.726 57.018 55.300 -0.013 0.000 1.110 392 M CB -0.417 32.206 32.600 0.039 0.000 1.374 392 M HN 0.174 nan 8.290 nan 0.000 0.411 393 R N 0.459 120.963 120.500 0.007 0.000 2.066 393 R HA -0.060 4.491 4.340 0.351 0.000 0.232 393 R C 2.132 178.441 176.300 0.014 0.000 1.131 393 R CA 1.567 57.665 56.100 -0.003 0.000 0.955 393 R CB -0.163 30.127 30.300 -0.016 0.000 0.851 393 R HN 0.213 nan 8.270 nan 0.000 0.432 394 R N -0.210 120.318 120.500 0.047 0.000 2.103 394 R HA -0.118 4.432 4.340 0.351 0.000 0.242 394 R C 1.849 178.169 176.300 0.034 0.000 1.142 394 R CA 1.574 57.701 56.100 0.045 0.000 0.960 394 R CB -0.335 30.017 30.300 0.087 0.000 0.858 394 R HN 0.286 nan 8.270 nan 0.000 0.439 395 L N -0.495 120.750 121.223 0.037 0.000 2.591 395 L HA 0.145 4.696 4.340 0.351 0.000 0.228 395 L C 1.105 177.968 176.870 -0.011 0.000 1.133 395 L CA 0.342 55.190 54.840 0.012 0.000 0.880 395 L CB 0.138 42.171 42.059 -0.044 0.000 1.033 395 L HN 0.463 nan 8.230 nan 0.000 0.450 396 G N 0.580 109.374 108.800 -0.011 0.000 2.168 396 G HA2 -0.320 3.851 3.960 0.351 0.000 0.257 396 G HA3 -0.320 3.851 3.960 0.351 0.000 0.257 396 G C 0.781 175.665 174.900 -0.026 0.000 0.997 396 G CA 0.662 45.755 45.100 -0.011 0.000 0.708 396 G HN 0.425 nan 8.290 nan 0.000 0.520 397 I N 0.245 120.781 120.570 -0.057 0.000 2.406 397 I HA 0.174 4.555 4.170 0.351 0.000 0.249 397 I C 1.706 177.788 176.117 -0.059 0.000 1.122 397 I CA 1.150 62.404 61.300 -0.076 0.000 1.431 397 I CB -0.088 37.816 38.000 -0.161 0.000 1.087 397 I HN 0.524 nan 8.210 nan 0.000 0.424 398 I N -1.446 119.099 120.570 -0.041 0.000 2.693 398 I HA 0.488 4.869 4.170 0.351 0.000 0.303 398 I C -0.742 175.365 176.117 -0.017 0.000 1.025 398 I CA -1.064 60.223 61.300 -0.022 0.000 1.086 398 I CB 1.557 39.562 38.000 0.009 0.000 1.268 398 I HN -0.087 nan 8.210 nan 0.000 0.440 399 D N 2.793 123.187 120.400 -0.011 0.000 2.507 399 D HA 0.334 5.184 4.640 0.351 0.000 0.280 399 D C 0.995 177.289 176.300 -0.010 0.000 1.219 399 D CA 0.179 54.174 54.000 -0.007 0.000 1.085 399 D CB 0.262 41.061 40.800 -0.002 0.000 1.134 399 D HN 0.683 nan 8.370 nan 0.000 0.583 400 E N -0.832 119.365 120.200 -0.005 0.000 2.482 400 E HA 0.103 4.663 4.350 0.351 0.000 0.196 400 E C 1.005 177.602 176.600 -0.005 0.000 1.047 400 E CA 0.494 56.890 56.400 -0.007 0.000 0.869 400 E CB -0.979 28.720 29.700 -0.002 0.000 0.836 400 E HN 0.583 nan 8.360 nan 0.000 0.520 401 S N -1.106 114.595 115.700 0.001 0.000 2.580 401 S HA 0.416 5.096 4.470 0.351 0.000 0.266 401 S C 0.813 175.411 174.600 -0.003 0.000 1.354 401 S CA 0.168 58.372 58.200 0.007 0.000 1.008 401 S CB 0.519 63.733 63.200 0.022 0.000 0.898 401 S HN 0.960 nan 8.310 nan 0.000 0.555 402 Q N 1.198 120.999 119.800 0.002 0.000 2.244 402 Q HA 0.386 4.936 4.340 0.351 0.000 0.276 402 Q C 0.156 176.142 176.000 -0.024 0.000 1.122 402 Q CA -0.269 55.533 55.803 -0.002 0.000 0.920 402 Q CB -0.842 27.904 28.738 0.013 0.000 1.186 402 Q HN 0.757 nan 8.270 nan 0.000 0.393 403 V N 3.008 122.880 119.914 -0.070 0.000 3.032 403 V HA 0.119 4.450 4.120 0.351 0.000 0.307 403 V C 0.620 176.607 176.094 -0.179 0.000 1.097 403 V CA 0.371 62.570 62.300 -0.168 0.000 1.191 403 V CB 0.763 32.351 31.823 -0.392 0.000 0.964 403 V HN 0.861 nan 8.190 nan 0.000 0.494 404 I N 4.394 124.850 120.570 -0.189 0.000 2.330 404 I HA 0.380 4.760 4.170 0.351 0.000 0.289 404 I C -0.490 175.493 176.117 -0.223 0.000 1.001 404 I CA -0.008 61.207 61.300 -0.142 0.000 1.193 404 I CB 0.848 38.772 38.000 -0.127 0.000 1.345 404 I HN 0.377 nan 8.210 nan 0.000 0.461 405 F N 4.772 124.761 119.950 0.067 0.000 2.379 405 F HA 0.158 4.894 4.527 0.347 0.000 0.332 405 F C 0.846 176.739 175.800 0.154 0.000 1.096 405 F CA -0.539 57.519 58.000 0.097 0.000 1.105 405 F CB 0.814 39.870 39.000 0.093 0.000 1.189 405 F HN 0.593 nan 8.300 nan 0.000 0.515 406 W N 1.051 122.433 121.300 0.136 0.000 2.595 406 W HA -0.035 4.826 4.660 0.336 0.000 0.257 406 W C 1.068 177.580 176.519 -0.012 0.000 1.267 406 W CA 0.709 58.056 57.345 0.003 0.000 1.300 406 W CB -1.524 27.913 29.460 -0.037 0.000 1.120 406 W HN 0.483 nan 8.180 nan 0.000 0.618 407 D N 0.792 121.438 120.400 0.409 0.000 2.340 407 D HA -0.055 4.796 4.640 0.351 0.000 0.220 407 D C 1.526 177.891 176.300 0.110 0.000 1.039 407 D CA 1.005 55.107 54.000 0.171 0.000 0.866 407 D CB -0.832 40.106 40.800 0.229 0.000 0.913 407 D HN 0.262 nan 8.370 nan 0.000 0.523 408 S N -0.343 115.433 115.700 0.126 0.000 2.593 408 S HA 0.116 4.797 4.470 0.351 0.000 0.217 408 S C 0.749 175.332 174.600 -0.028 0.000 0.966 408 S CA -0.553 57.684 58.200 0.061 0.000 0.914 408 S CB -0.456 62.802 63.200 0.098 0.000 0.776 408 S HN 0.178 nan 8.310 nan 0.000 0.523 409 L N 2.323 123.496 121.223 -0.083 0.000 2.275 409 L HA 0.436 4.986 4.340 0.351 0.000 0.288 409 L C 0.287 177.123 176.870 -0.057 0.000 1.046 409 L CA -0.789 53.907 54.840 -0.239 0.000 0.805 409 L CB 1.220 42.955 42.059 -0.540 0.000 1.193 409 L HN 0.126 nan 8.230 nan 0.000 0.426 410 K N 3.009 123.441 120.400 0.054 0.000 2.524 410 K HA -0.028 4.502 4.320 0.351 0.000 0.279 410 K C -0.243 176.463 176.600 0.177 0.000 0.993 410 K CA -0.280 56.077 56.287 0.117 0.000 1.030 410 K CB 0.575 33.144 32.500 0.115 0.000 0.891 410 K HN 0.441 nan 8.250 nan 0.000 0.488 411 Q N 4.424 124.260 119.800 0.059 0.000 2.300 411 Q HA 0.064 4.615 4.340 0.351 0.000 0.262 411 Q C 0.123 176.116 176.000 -0.012 0.000 1.109 411 Q CA 0.301 56.116 55.803 0.020 0.000 0.905 411 Q CB 0.245 28.975 28.738 -0.013 0.000 1.280 411 Q HN 0.508 nan 8.270 nan 0.000 0.426 412 L N 0.000 121.192 121.223 -0.052 0.000 2.949 412 L HA 0.000 4.551 4.340 0.351 0.000 0.249 412 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 412 L CB 0.000 41.894 42.059 -0.276 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502