REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iiq_1_B DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSN DATA SEQUENCE KQVKSKEDAL NNPYVKVMRR LGIIDESQVI FWDSLKQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.301 176.300 0.001 0.000 1.140 25 M CA 0.000 55.302 55.300 0.003 0.000 0.988 25 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 26 K N 0.473 120.866 120.400 -0.012 0.000 2.267 26 K HA 0.841 5.161 4.320 0.000 0.000 0.246 26 K C -1.060 175.490 176.600 -0.082 0.000 0.954 26 K CA -1.045 55.221 56.287 -0.035 0.000 0.824 26 K CB 2.466 34.945 32.500 -0.035 0.000 1.167 26 K HN 0.823 nan 8.250 nan 0.000 0.431 27 T N 2.256 116.757 114.554 -0.089 0.000 2.799 27 T HA 0.436 4.786 4.350 0.000 0.000 0.286 27 T C 0.070 174.602 174.700 -0.280 0.000 0.973 27 T CA -0.488 61.550 62.100 -0.103 0.000 1.035 27 T CB 0.368 69.264 68.868 0.047 0.000 0.932 27 T HN 0.305 nan 8.240 nan 0.000 0.469 28 I N 2.849 123.233 120.570 -0.311 0.000 2.378 28 I HA 0.277 4.447 4.170 0.000 0.000 0.291 28 I C 0.314 176.257 176.117 -0.291 0.000 0.992 28 I CA -0.735 60.307 61.300 -0.430 0.000 1.154 28 I CB 1.657 39.356 38.000 -0.502 0.000 1.315 28 I HN 0.490 nan 8.210 nan 0.000 0.448 29 T N 7.356 121.751 114.554 -0.265 0.000 2.771 29 T HA 0.536 4.886 4.350 0.000 0.000 0.291 29 T C -0.283 174.097 174.700 -0.533 0.000 0.954 29 T CA -0.349 61.573 62.100 -0.296 0.000 1.045 29 T CB 0.708 69.454 68.868 -0.202 0.000 0.917 29 T HN 0.167 nan 8.240 nan 0.000 0.484 30 L N 4.027 124.957 121.223 -0.488 0.000 2.305 30 L HA 0.438 4.778 4.340 0.000 0.000 0.284 30 L C -0.978 175.633 176.870 -0.432 0.000 1.013 30 L CA -0.621 53.958 54.840 -0.435 0.000 0.819 30 L CB 0.901 42.799 42.059 -0.268 0.000 1.227 30 L HN 0.596 nan 8.230 nan 0.000 0.417 31 Y N 4.746 124.856 120.300 -0.317 0.000 2.587 31 Y HA 0.587 5.137 4.550 0.001 0.000 0.328 31 Y C -0.433 175.406 175.900 -0.101 0.000 0.980 31 Y CA -0.587 57.365 58.100 -0.246 0.000 1.272 31 Y CB 0.770 38.948 38.460 -0.470 0.000 1.094 31 Y HN 0.336 nan 8.280 nan 0.000 0.503 32 L N 3.549 124.846 121.223 0.123 0.000 2.341 32 L HA 0.681 5.021 4.340 0.000 0.000 0.278 32 L C -1.017 175.929 176.870 0.127 0.000 1.005 32 L CA -0.703 54.194 54.840 0.095 0.000 0.818 32 L CB 2.142 44.225 42.059 0.040 0.000 1.259 32 L HN 0.430 nan 8.230 nan 0.000 0.418 33 D N 3.285 123.757 120.400 0.120 0.000 2.625 33 D HA 0.176 4.816 4.640 0.000 0.000 0.203 33 D C -2.444 173.920 176.300 0.106 0.000 1.230 33 D CA -0.703 53.376 54.000 0.132 0.000 0.784 33 D CB 2.511 43.404 40.800 0.154 0.000 1.936 33 D HN 0.113 nan 8.370 nan 0.000 0.522 34 P HA 0.227 nan 4.420 nan 0.000 0.239 34 P C 0.299 177.633 177.300 0.057 0.000 1.188 34 P CA 0.238 63.346 63.100 0.013 0.000 0.794 34 P CB 0.653 32.281 31.700 -0.119 0.000 0.937 35 A N 0.051 122.942 122.820 0.118 0.000 3.623 35 A HA 0.559 4.879 4.320 0.000 0.000 0.157 35 A C 1.758 179.466 177.584 0.206 0.000 1.850 35 A CA 0.454 52.579 52.037 0.148 0.000 1.186 35 A CB -0.413 18.701 19.000 0.191 0.000 1.824 35 A HN -0.011 nan 8.150 nan 0.000 0.710 36 S N -2.138 113.698 115.700 0.226 0.000 3.039 36 S HA 0.111 4.582 4.470 0.000 0.000 0.251 36 S C 1.699 176.444 174.600 0.241 0.000 1.064 36 S CA 0.478 58.868 58.200 0.318 0.000 0.822 36 S CB -0.476 62.877 63.200 0.254 0.000 0.802 36 S HN 0.440 nan 8.310 nan 0.000 0.519 37 L N 3.502 124.849 121.223 0.206 0.000 2.012 37 L HA 0.049 4.389 4.340 0.000 0.000 0.210 37 L C -1.419 175.486 176.870 0.059 0.000 1.073 37 L CA 2.068 57.012 54.840 0.174 0.000 0.748 37 L CB -1.367 40.840 42.059 0.247 0.000 0.891 37 L HN 0.139 nan 8.230 nan 0.000 0.431 38 P HA -0.160 nan 4.420 nan 0.000 0.215 38 P C 1.593 178.778 177.300 -0.192 0.000 1.157 38 P CA 2.060 65.148 63.100 -0.020 0.000 0.868 38 P CB -0.212 31.607 31.700 0.199 0.000 0.788 39 A N -0.435 122.344 122.820 -0.067 0.000 1.892 39 A HA -0.210 4.110 4.320 0.000 0.000 0.218 39 A C 2.266 179.618 177.584 -0.388 0.000 1.188 39 A CA 1.674 53.606 52.037 -0.175 0.000 0.631 39 A CB -1.761 17.214 19.000 -0.042 0.000 0.822 39 A HN 0.108 nan 8.150 nan 0.000 0.447 40 L N -0.328 120.693 121.223 -0.336 0.000 2.042 40 L HA -0.234 4.107 4.340 0.000 0.000 0.210 40 L C 2.434 179.228 176.870 -0.127 0.000 1.076 40 L CA 1.509 56.204 54.840 -0.241 0.000 0.749 40 L CB -0.653 41.392 42.059 -0.023 0.000 0.893 40 L HN 0.492 nan 8.230 nan 0.000 0.432 41 N N -0.404 118.123 118.700 -0.288 0.000 2.188 41 N HA -0.189 4.551 4.740 0.000 0.000 0.184 41 N C 1.840 177.061 175.510 -0.482 0.000 1.018 41 N CA 1.179 53.953 53.050 -0.461 0.000 0.858 41 N CB -0.048 37.922 38.487 -0.862 0.000 0.989 41 N HN 0.515 nan 8.380 nan 0.000 0.426 42 Q N 0.571 120.067 119.800 -0.505 0.000 2.123 42 Q HA 0.043 4.383 4.340 0.000 0.000 0.199 42 Q C 2.172 177.884 176.000 -0.481 0.000 0.966 42 Q CA 0.662 56.206 55.803 -0.433 0.000 0.845 42 Q CB 0.052 28.622 28.738 -0.281 0.000 0.907 42 Q HN 0.332 nan 8.270 nan 0.000 0.439 43 L N -0.205 120.847 121.223 -0.284 0.000 2.201 43 L HA -0.150 4.190 4.340 0.000 0.000 0.212 43 L C 2.361 179.346 176.870 0.193 0.000 1.105 43 L CA 0.438 55.239 54.840 -0.066 0.000 0.775 43 L CB -0.173 41.783 42.059 -0.170 0.000 0.913 43 L HN 0.344 nan 8.230 nan 0.000 0.440 44 M N 0.431 120.115 119.600 0.141 0.000 2.117 44 M HA -0.233 4.247 4.480 0.000 0.000 0.262 44 M C 1.708 177.980 176.300 -0.047 0.000 1.065 44 M CA 1.943 57.218 55.300 -0.043 0.000 1.114 44 M CB -0.441 32.021 32.600 -0.231 0.000 1.361 44 M HN 0.156 nan 8.290 nan 0.000 0.408 45 D N -0.947 119.415 120.400 -0.063 0.000 2.104 45 D HA -0.237 4.403 4.640 0.000 0.000 0.194 45 D C 1.817 178.158 176.300 0.069 0.000 0.994 45 D CA 1.637 55.640 54.000 0.005 0.000 0.830 45 D CB -0.306 40.522 40.800 0.046 0.000 0.959 45 D HN 0.402 nan 8.370 nan 0.000 0.452 46 F N 0.981 120.850 119.950 -0.135 0.000 2.095 46 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 46 F C 2.260 178.084 175.800 0.041 0.000 1.104 46 F CA 1.765 59.747 58.000 -0.030 0.000 1.232 46 F CB -0.980 37.961 39.000 -0.097 0.000 0.987 46 F HN -0.058 nan 8.300 nan 0.000 0.475 47 T N 0.494 114.987 114.554 -0.101 0.000 2.652 47 T HA -0.268 4.083 4.350 0.000 0.000 0.267 47 T C 1.868 176.427 174.700 -0.234 0.000 1.039 47 T CA 1.894 63.890 62.100 -0.174 0.000 1.153 47 T CB -0.475 68.491 68.868 0.164 0.000 0.863 47 T HN 0.401 nan 8.240 nan 0.000 0.428 48 Q N 0.895 120.617 119.800 -0.129 0.000 2.152 48 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 48 Q C 1.357 177.282 176.000 -0.124 0.000 0.985 48 Q CA 1.516 57.249 55.803 -0.117 0.000 0.863 48 Q CB -0.275 28.421 28.738 -0.070 0.000 0.904 48 Q HN 0.576 nan 8.270 nan 0.000 0.422 49 N N 0.714 119.345 118.700 -0.114 0.000 2.276 49 N HA -0.040 4.700 4.740 0.000 0.000 0.212 49 N C 0.536 175.974 175.510 -0.120 0.000 1.127 49 N CA -0.027 52.971 53.050 -0.088 0.000 0.834 49 N CB 0.242 38.714 38.487 -0.025 0.000 1.014 49 N HN 0.278 nan 8.380 nan 0.000 0.491 50 N N 0.682 119.210 118.700 -0.288 0.000 2.515 50 N HA -0.110 4.631 4.740 0.000 0.000 0.185 50 N C 0.826 176.249 175.510 -0.145 0.000 1.109 50 N CA 0.860 53.681 53.050 -0.382 0.000 0.903 50 N CB 0.150 38.063 38.487 -0.956 0.000 0.969 50 N HN 0.161 nan 8.380 nan 0.000 0.450 51 E N 0.306 120.428 120.200 -0.131 0.000 2.299 51 E HA -0.057 4.293 4.350 0.000 0.000 0.193 51 E C -0.399 176.188 176.600 -0.021 0.000 0.998 51 E CA 0.298 56.643 56.400 -0.093 0.000 0.851 51 E CB -0.195 29.446 29.700 -0.099 0.000 0.795 51 E HN 0.420 nan 8.360 nan 0.000 0.492 52 D N 1.389 121.812 120.400 0.039 0.000 2.352 52 D HA -0.002 4.638 4.640 0.000 0.000 0.245 52 D C 0.602 177.045 176.300 0.237 0.000 1.224 52 D CA -0.049 54.015 54.000 0.107 0.000 0.879 52 D CB 0.578 41.441 40.800 0.105 0.000 1.057 52 D HN -0.261 nan 8.370 nan 0.000 0.491 53 K N 1.801 122.290 120.400 0.148 0.000 2.426 53 K HA 0.014 4.334 4.320 0.000 0.000 0.193 53 K C 1.448 178.201 176.600 0.255 0.000 1.028 53 K CA 0.436 56.802 56.287 0.131 0.000 1.047 53 K CB 0.207 32.625 32.500 -0.136 0.000 0.821 53 K HN 0.490 nan 8.250 nan 0.000 0.513 54 T N -3.435 111.250 114.554 0.219 0.000 3.040 54 T HA 0.055 4.405 4.350 0.000 0.000 0.266 54 T C 0.444 175.259 174.700 0.192 0.000 1.005 54 T CA -0.410 61.799 62.100 0.182 0.000 0.906 54 T CB -0.383 68.555 68.868 0.116 0.000 1.082 54 T HN 0.099 nan 8.240 nan 0.000 0.531 55 H N 4.097 123.258 119.070 0.150 0.000 3.107 55 H HA 0.272 4.828 4.556 -0.000 0.000 0.301 55 H C -2.715 172.654 175.328 0.068 0.000 0.981 55 H CA -1.390 54.715 56.048 0.095 0.000 1.443 55 H CB 0.397 30.216 29.762 0.094 0.000 1.479 55 H HN 0.083 nan 8.280 nan 0.000 0.564 56 P HA 0.079 nan 4.420 nan 0.000 0.262 56 P C -0.850 176.220 177.300 -0.384 0.000 1.199 56 P CA 0.484 63.372 63.100 -0.353 0.000 0.763 56 P CB 0.389 31.759 31.700 -0.550 0.000 0.790 57 R N 3.597 123.985 120.500 -0.187 0.000 2.532 57 R HA 0.581 4.921 4.340 0.000 0.000 0.297 57 R C -0.560 175.550 176.300 -0.317 0.000 0.984 57 R CA -0.679 55.243 56.100 -0.296 0.000 0.884 57 R CB 1.858 32.024 30.300 -0.223 0.000 1.182 57 R HN 0.438 nan 8.270 nan 0.000 0.442 58 I N 3.790 124.093 120.570 -0.445 0.000 2.382 58 I HA 0.328 4.499 4.170 0.000 0.000 0.285 58 I C -0.847 175.009 176.117 -0.436 0.000 1.007 58 I CA -0.575 60.535 61.300 -0.316 0.000 1.142 58 I CB 1.083 38.956 38.000 -0.212 0.000 1.289 58 I HN 0.383 nan 8.210 nan 0.000 0.453 59 F N 3.742 123.500 119.950 -0.319 0.000 2.404 59 F HA 0.521 5.048 4.527 0.000 0.000 0.354 59 F C 1.021 176.793 175.800 -0.046 0.000 1.122 59 F CA -0.507 57.378 58.000 -0.192 0.000 1.080 59 F CB 1.785 40.588 39.000 -0.329 0.000 1.131 59 F HN 0.476 nan 8.300 nan 0.000 0.471 60 G N 5.522 114.415 108.800 0.155 0.000 4.943 60 G HA2 0.469 4.429 3.960 0.000 0.000 0.315 60 G HA3 0.469 4.429 3.960 0.000 0.000 0.315 60 G C -0.809 174.184 174.900 0.154 0.000 1.437 60 G CA -0.323 44.855 45.100 0.131 0.000 1.027 60 G HN 0.535 nan 8.290 nan 0.000 0.567 61 L N 1.489 122.840 121.223 0.213 0.000 2.321 61 L HA 0.199 4.539 4.340 0.000 0.000 0.272 61 L C 1.389 178.375 176.870 0.195 0.000 1.050 61 L CA -0.563 54.409 54.840 0.221 0.000 0.893 61 L CB 1.359 43.577 42.059 0.264 0.000 1.272 61 L HN 0.238 nan 8.230 nan 0.000 0.435 62 S N 1.156 116.933 115.700 0.129 0.000 2.400 62 S HA -0.127 4.343 4.470 0.000 0.000 0.232 62 S C 1.708 176.316 174.600 0.014 0.000 1.025 62 S CA 1.377 59.615 58.200 0.064 0.000 0.993 62 S CB -0.129 63.088 63.200 0.029 0.000 0.808 62 S HN 0.598 nan 8.310 nan 0.000 0.478 63 R N -0.465 120.039 120.500 0.007 0.000 2.334 63 R HA 0.260 4.600 4.340 0.000 0.000 0.216 63 R C -0.842 175.116 176.300 -0.569 0.000 0.905 63 R CA 0.113 56.060 56.100 -0.255 0.000 1.064 63 R CB 0.238 30.344 30.300 -0.323 0.000 1.046 63 R HN 0.300 nan 8.270 nan 0.000 0.508 64 F N 1.158 121.087 119.950 -0.034 0.000 2.460 64 F HA 0.311 4.839 4.527 0.001 0.000 0.341 64 F C 0.130 175.884 175.800 -0.076 0.000 1.130 64 F CA -1.043 56.917 58.000 -0.066 0.000 0.962 64 F CB 1.572 40.526 39.000 -0.078 0.000 1.171 64 F HN -0.325 nan 8.300 nan 0.000 0.436 65 K N 5.694 126.092 120.400 -0.004 0.000 2.263 65 K HA 0.418 4.738 4.320 0.000 0.000 0.282 65 K C -0.377 176.166 176.600 -0.096 0.000 1.089 65 K CA -0.301 55.944 56.287 -0.070 0.000 0.907 65 K CB 0.364 32.800 32.500 -0.106 0.000 1.148 65 K HN 0.677 nan 8.250 nan 0.000 0.470 66 I N 7.065 127.546 120.570 -0.147 0.000 2.587 66 I HA 0.034 4.204 4.170 0.000 0.000 0.284 66 I C -1.811 174.186 176.117 -0.200 0.000 1.134 66 I CA -1.863 59.323 61.300 -0.190 0.000 1.410 66 I CB 0.373 38.232 38.000 -0.235 0.000 1.392 66 I HN 0.459 nan 8.210 nan 0.000 0.545 67 P HA -0.008 nan 4.420 nan 0.000 0.266 67 P C 0.111 177.346 177.300 -0.107 0.000 1.193 67 P CA 0.079 63.105 63.100 -0.123 0.000 0.770 67 P CB 0.635 32.274 31.700 -0.101 0.000 0.836 68 D N 1.497 121.838 120.400 -0.098 0.000 2.133 68 D HA -0.211 4.429 4.640 0.000 0.000 0.195 68 D C 1.431 177.726 176.300 -0.009 0.000 0.997 68 D CA 1.676 55.634 54.000 -0.069 0.000 0.840 68 D CB -0.279 40.486 40.800 -0.058 0.000 0.947 68 D HN 0.509 nan 8.370 nan 0.000 0.452 69 N N 0.140 118.838 118.700 -0.002 0.000 2.515 69 N HA -0.087 4.653 4.740 0.000 0.000 0.185 69 N C 1.258 176.819 175.510 0.085 0.000 1.109 69 N CA 0.474 53.544 53.050 0.033 0.000 0.903 69 N CB -0.153 38.344 38.487 0.018 0.000 0.969 69 N HN 0.248 nan 8.380 nan 0.000 0.450 70 I N 0.686 121.308 120.570 0.085 0.000 2.296 70 I HA -0.005 4.166 4.170 0.000 0.000 0.242 70 I C 2.182 178.523 176.117 0.373 0.000 1.087 70 I CA 0.466 61.896 61.300 0.218 0.000 1.393 70 I CB -0.684 37.351 38.000 0.059 0.000 1.093 70 I HN 0.054 nan 8.210 nan 0.000 0.421 71 I N 1.538 122.245 120.570 0.228 0.000 2.208 71 I HA -0.307 3.863 4.170 0.000 0.000 0.245 71 I C 2.525 178.823 176.117 0.301 0.000 1.097 71 I CA 2.140 63.606 61.300 0.278 0.000 1.363 71 I CB -0.558 37.503 38.000 0.101 0.000 1.051 71 I HN 0.346 nan 8.210 nan 0.000 0.413 72 T N -2.281 112.384 114.554 0.185 0.000 3.118 72 T HA -0.091 4.259 4.350 0.000 0.000 0.260 72 T C 1.542 176.311 174.700 0.115 0.000 1.139 72 T CA 0.541 62.718 62.100 0.130 0.000 1.085 72 T CB -0.183 68.727 68.868 0.070 0.000 0.934 72 T HN 0.422 nan 8.240 nan 0.000 0.518 73 Q N -0.289 119.605 119.800 0.156 0.000 2.435 73 Q HA 0.152 4.492 4.340 0.000 0.000 0.207 73 Q C -0.605 175.241 176.000 -0.256 0.000 0.956 73 Q CA 0.513 56.296 55.803 -0.034 0.000 0.917 73 Q CB 0.083 28.794 28.738 -0.045 0.000 0.997 73 Q HN 0.670 nan 8.270 nan 0.000 0.497 74 Y N -0.325 120.073 120.300 0.165 0.000 2.524 74 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 74 Y C -0.102 175.870 175.900 0.121 0.000 1.012 74 Y CA -0.990 57.216 58.100 0.177 0.000 1.068 74 Y CB 1.607 40.235 38.460 0.281 0.000 1.249 74 Y HN -0.178 nan 8.280 nan 0.000 0.468 75 Q N 1.402 121.346 119.800 0.241 0.000 2.301 75 Q HA 0.346 4.686 4.340 0.000 0.000 0.267 75 Q C -0.568 175.505 176.000 0.122 0.000 1.035 75 Q CA -0.820 55.067 55.803 0.141 0.000 0.856 75 Q CB 1.169 29.966 28.738 0.098 0.000 1.337 75 Q HN 0.720 nan 8.270 nan 0.000 0.450 76 N N 0.682 119.398 118.700 0.026 0.000 2.735 76 N HA -0.234 4.507 4.740 0.000 0.000 0.248 76 N C -0.983 174.398 175.510 -0.215 0.000 1.083 76 N CA 0.842 53.872 53.050 -0.033 0.000 0.703 76 N CB -1.359 37.230 38.487 0.169 0.000 1.005 76 N HN 0.575 nan 8.380 nan 0.000 0.550 77 I N 1.101 121.512 120.570 -0.265 0.000 2.354 77 I HA 0.225 4.395 4.170 0.000 0.000 0.292 77 I C -0.196 175.687 176.117 -0.390 0.000 0.989 77 I CA -0.493 60.680 61.300 -0.212 0.000 1.188 77 I CB 0.680 38.727 38.000 0.077 0.000 1.342 77 I HN 0.055 nan 8.210 nan 0.000 0.457 78 H N 6.714 125.700 119.070 -0.140 0.000 2.821 78 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 78 H C -1.573 173.523 175.328 -0.387 0.000 1.165 78 H CA -0.465 55.536 56.048 -0.080 0.000 1.154 78 H CB 2.044 31.795 29.762 -0.019 0.000 1.765 78 H HN 0.414 nan 8.280 nan 0.000 0.549 79 F N 0.558 120.642 119.950 0.224 0.000 2.547 79 F HA 0.417 4.945 4.527 0.001 0.000 0.316 79 F C -0.135 175.723 175.800 0.096 0.000 1.121 79 F CA -0.820 57.274 58.000 0.157 0.000 0.911 79 F CB 2.241 41.294 39.000 0.089 0.000 1.179 79 F HN 0.147 nan 8.300 nan 0.000 0.443 80 V N 2.898 122.929 119.914 0.195 0.000 2.876 80 V HA 0.472 4.592 4.120 0.000 0.000 0.312 80 V C -0.757 175.390 176.094 0.087 0.000 1.085 80 V CA -0.524 61.833 62.300 0.095 0.000 0.945 80 V CB 2.334 34.163 31.823 0.010 0.000 1.017 80 V HN 0.797 nan 8.190 nan 0.000 0.428 81 E N 3.971 124.198 120.200 0.046 0.000 2.313 81 E HA 0.475 4.825 4.350 0.000 0.000 0.272 81 E C -1.043 175.564 176.600 0.011 0.000 1.038 81 E CA -0.402 56.018 56.400 0.033 0.000 0.863 81 E CB 1.459 31.169 29.700 0.016 0.000 1.060 81 E HN 0.501 nan 8.360 nan 0.000 0.402 82 L N 1.807 123.039 121.223 0.015 0.000 2.322 82 L HA 0.583 4.923 4.340 0.000 0.000 0.279 82 L C 0.119 176.985 176.870 -0.006 0.000 1.036 82 L CA -0.599 54.242 54.840 0.002 0.000 0.807 82 L CB 1.085 43.147 42.059 0.005 0.000 1.226 82 L HN 0.488 nan 8.230 nan 0.000 0.433 83 K N 0.954 121.349 120.400 -0.009 0.000 2.541 83 K HA 0.360 4.681 4.320 0.000 0.000 0.250 83 K C -0.289 176.310 176.600 -0.001 0.000 0.950 83 K CA -0.673 55.610 56.287 -0.006 0.000 0.805 83 K CB 0.949 33.446 32.500 -0.006 0.000 1.166 83 K HN 0.728 nan 8.250 nan 0.000 0.430 84 D N 2.776 123.174 120.400 -0.003 0.000 2.689 84 D HA -0.196 4.444 4.640 0.000 0.000 0.237 84 D C -0.294 176.008 176.300 0.003 0.000 1.148 84 D CA 1.493 55.495 54.000 0.004 0.000 0.656 84 D CB -0.889 39.924 40.800 0.022 0.000 1.050 84 D HN 0.901 nan 8.370 nan 0.000 0.426 85 N N -1.320 117.357 118.700 -0.038 0.000 2.741 85 N HA -0.251 4.489 4.740 0.000 0.000 0.251 85 N C -0.242 175.277 175.510 0.016 0.000 1.112 85 N CA 1.261 54.272 53.050 -0.066 0.000 0.750 85 N CB -0.776 37.639 38.487 -0.121 0.000 1.119 85 N HN 0.612 nan 8.380 nan 0.000 0.561 86 R N 0.184 120.697 120.500 0.022 0.000 2.628 86 R HA 0.437 4.777 4.340 0.000 0.000 0.288 86 R C -2.605 173.699 176.300 0.007 0.000 0.980 86 R CA -1.565 54.557 56.100 0.038 0.000 0.891 86 R CB 2.064 32.400 30.300 0.059 0.000 1.188 86 R HN -0.124 nan 8.270 nan 0.000 0.450 87 P HA -0.068 nan 4.420 nan 0.000 0.266 87 P C 0.064 177.309 177.300 -0.092 0.000 1.195 87 P CA 0.007 63.081 63.100 -0.042 0.000 0.768 87 P CB 0.581 32.249 31.700 -0.054 0.000 0.838 88 T N -1.713 112.776 114.554 -0.108 0.000 2.701 88 T HA 0.183 4.533 4.350 0.000 0.000 0.303 88 T C 1.679 176.180 174.700 -0.332 0.000 1.030 88 T CA 0.415 62.425 62.100 -0.150 0.000 1.010 88 T CB -0.437 68.372 68.868 -0.098 0.000 1.007 88 T HN 0.425 nan 8.240 nan 0.000 0.532 89 E N -0.316 119.662 120.200 -0.371 0.000 2.401 89 E HA 0.123 4.474 4.350 0.000 0.000 0.199 89 E C 2.269 178.583 176.600 -0.477 0.000 1.023 89 E CA 1.225 57.235 56.400 -0.651 0.000 0.859 89 E CB -1.196 28.345 29.700 -0.264 0.000 0.780 89 E HN 0.950 nan 8.360 nan 0.000 0.523 90 A N 0.134 122.800 122.820 -0.257 0.000 2.125 90 A HA 0.151 4.471 4.320 0.000 0.000 0.219 90 A C 2.282 179.766 177.584 -0.166 0.000 1.156 90 A CA 1.357 53.307 52.037 -0.144 0.000 0.671 90 A CB -0.393 18.565 19.000 -0.070 0.000 0.794 90 A HN 0.581 nan 8.150 nan 0.000 0.459 91 L N -1.035 120.019 121.223 -0.282 0.000 2.012 91 L HA -0.128 4.213 4.340 0.000 0.000 0.210 91 L C 2.099 178.890 176.870 -0.132 0.000 1.073 91 L CA 2.101 56.805 54.840 -0.227 0.000 0.748 91 L CB -0.714 41.201 42.059 -0.241 0.000 0.891 91 L HN 0.351 nan 8.230 nan 0.000 0.431 92 F N -0.047 119.841 119.950 -0.102 0.000 2.126 92 F HA -0.177 4.350 4.527 0.000 0.000 0.299 92 F C 2.551 178.322 175.800 -0.048 0.000 1.096 92 F CA 1.451 59.398 58.000 -0.088 0.000 1.255 92 F CB -2.186 36.932 39.000 0.196 0.000 0.997 92 F HN 0.095 nan 8.300 nan 0.000 0.479 93 T N 1.146 115.789 114.554 0.150 0.000 2.665 93 T HA -0.220 4.130 4.350 0.000 0.000 0.268 93 T C 2.207 176.894 174.700 -0.021 0.000 1.035 93 T CA 1.842 63.984 62.100 0.070 0.000 1.151 93 T CB -0.670 68.220 68.868 0.037 0.000 0.862 93 T HN 0.209 nan 8.240 nan 0.000 0.438 94 I N 0.688 121.198 120.570 -0.101 0.000 2.179 94 I HA -0.127 4.044 4.170 0.000 0.000 0.242 94 I C 2.318 178.345 176.117 -0.150 0.000 1.088 94 I CA 1.263 62.419 61.300 -0.239 0.000 1.357 94 I CB -0.469 37.332 38.000 -0.333 0.000 1.051 94 I HN 0.169 nan 8.210 nan 0.000 0.409 95 L N 0.237 121.349 121.223 -0.184 0.000 2.131 95 L HA -0.223 4.117 4.340 0.000 0.000 0.210 95 L C 2.040 178.920 176.870 0.016 0.000 1.092 95 L CA 1.013 55.718 54.840 -0.224 0.000 0.759 95 L CB -0.733 40.809 42.059 -0.861 0.000 0.903 95 L HN 0.269 nan 8.230 nan 0.000 0.435 96 D N -0.007 120.435 120.400 0.069 0.000 2.182 96 D HA -0.205 4.435 4.640 0.000 0.000 0.201 96 D C 2.184 178.495 176.300 0.019 0.000 0.986 96 D CA 0.996 55.064 54.000 0.113 0.000 0.847 96 D CB -0.162 40.714 40.800 0.127 0.000 0.942 96 D HN 0.416 nan 8.370 nan 0.000 0.467 97 Q N -0.766 118.995 119.800 -0.065 0.000 2.443 97 Q HA -0.152 4.189 4.340 0.000 0.000 0.213 97 Q C -0.072 175.666 176.000 -0.437 0.000 0.982 97 Q CA 0.773 56.421 55.803 -0.259 0.000 0.894 97 Q CB -0.025 28.484 28.738 -0.381 0.000 0.947 97 Q HN 0.452 nan 8.270 nan 0.000 0.480 98 Y N 0.039 120.316 120.300 -0.039 0.000 2.842 98 Y HA 0.206 4.756 4.550 -0.001 0.000 0.334 98 Y C -1.652 174.232 175.900 -0.026 0.000 1.019 98 Y CA -2.342 55.739 58.100 -0.032 0.000 1.258 98 Y CB 1.033 39.461 38.460 -0.053 0.000 1.106 98 Y HN 0.037 nan 8.280 nan 0.000 0.545 99 P HA 0.062 nan 4.420 nan 0.000 0.241 99 P C 0.833 178.151 177.300 0.030 0.000 1.191 99 P CA 0.555 63.672 63.100 0.028 0.000 0.771 99 P CB 0.739 32.442 31.700 0.005 0.000 0.929 100 G N 0.295 109.124 108.800 0.049 0.000 2.642 100 G HA2 0.233 4.194 3.960 0.000 0.000 0.291 100 G HA3 0.233 4.194 3.960 0.000 0.000 0.291 100 G C -0.339 174.579 174.900 0.031 0.000 1.345 100 G CA -0.585 44.536 45.100 0.035 0.000 1.043 100 G HN -0.038 nan 8.290 nan 0.000 0.528 101 N N 0.519 119.230 118.700 0.020 0.000 2.447 101 N HA 0.180 4.920 4.740 0.000 0.000 0.263 101 N C 0.003 175.516 175.510 0.004 0.000 1.226 101 N CA 0.399 53.455 53.050 0.011 0.000 0.906 101 N CB 0.726 39.217 38.487 0.007 0.000 1.060 101 N HN 0.561 nan 8.380 nan 0.000 0.468 102 I N -2.071 118.496 120.570 -0.005 0.000 2.647 102 I HA 0.535 4.705 4.170 0.000 0.000 0.295 102 I C -0.552 175.533 176.117 -0.052 0.000 1.078 102 I CA -0.882 60.395 61.300 -0.039 0.000 1.048 102 I CB 2.421 40.387 38.000 -0.058 0.000 1.239 102 I HN 0.154 nan 8.210 nan 0.000 0.421 103 E N 5.948 126.100 120.200 -0.081 0.000 2.187 103 E HA 0.571 4.922 4.350 0.000 0.000 0.268 103 E C -1.365 175.157 176.600 -0.130 0.000 0.896 103 E CA -0.865 55.483 56.400 -0.086 0.000 0.766 103 E CB 3.007 32.669 29.700 -0.063 0.000 1.142 103 E HN 0.545 nan 8.360 nan 0.000 0.408 104 L N 3.028 124.159 121.223 -0.154 0.000 2.280 104 L HA 0.338 4.679 4.340 0.000 0.000 0.287 104 L C 0.194 176.936 176.870 -0.214 0.000 1.023 104 L CA -0.582 54.139 54.840 -0.198 0.000 0.819 104 L CB 0.830 42.761 42.059 -0.213 0.000 1.212 104 L HN 0.427 nan 8.230 nan 0.000 0.420 105 N N 5.693 124.279 118.700 -0.191 0.000 2.558 105 N HA 0.353 5.093 4.740 0.000 0.000 0.233 105 N C -0.948 174.431 175.510 -0.218 0.000 1.038 105 N CA -0.352 52.585 53.050 -0.187 0.000 0.934 105 N CB 0.633 39.061 38.487 -0.098 0.000 1.175 105 N HN 0.529 nan 8.380 nan 0.000 0.512 106 I N 3.185 123.580 120.570 -0.291 0.000 2.377 106 I HA 0.242 4.412 4.170 0.000 0.000 0.293 106 I C 0.104 176.040 176.117 -0.303 0.000 0.987 106 I CA -0.736 60.407 61.300 -0.263 0.000 1.185 106 I CB 1.304 39.122 38.000 -0.304 0.000 1.341 106 I HN 0.262 nan 8.210 nan 0.000 0.455 107 H N 7.080 126.061 119.070 -0.149 0.000 2.511 107 H HA 0.607 5.163 4.556 0.000 0.000 0.328 107 H C -0.763 174.604 175.328 0.065 0.000 1.044 107 H CA -0.578 55.498 56.048 0.047 0.000 1.212 107 H CB 2.083 31.999 29.762 0.257 0.000 1.428 107 H HN 0.355 nan 8.280 nan 0.000 0.483 108 L N 2.227 123.532 121.223 0.137 0.000 2.350 108 L HA 0.257 4.598 4.340 0.000 0.000 0.260 108 L C 0.392 177.388 176.870 0.209 0.000 1.015 108 L CA -1.095 53.798 54.840 0.089 0.000 0.821 108 L CB 2.248 44.242 42.059 -0.107 0.000 1.370 108 L HN 0.541 nan 8.230 nan 0.000 0.416 109 N N 1.404 120.229 118.700 0.209 0.000 2.458 109 N HA 0.227 4.967 4.740 0.000 0.000 0.270 109 N C 0.700 176.328 175.510 0.195 0.000 1.102 109 N CA 0.035 53.239 53.050 0.256 0.000 0.967 109 N CB 1.365 40.030 38.487 0.296 0.000 1.078 109 N HN 0.600 nan 8.380 nan 0.000 0.471 110 I N 3.116 123.803 120.570 0.195 0.000 2.099 110 I HA -0.306 3.864 4.170 0.000 0.000 0.239 110 I C 2.279 178.432 176.117 0.059 0.000 1.066 110 I CA 1.546 62.932 61.300 0.144 0.000 1.324 110 I CB -0.388 37.738 38.000 0.211 0.000 1.037 110 I HN 0.675 nan 8.210 nan 0.000 0.401 111 A N -0.160 122.659 122.820 -0.002 0.000 1.948 111 A HA -0.246 4.074 4.320 0.000 0.000 0.220 111 A C 1.936 179.380 177.584 -0.233 0.000 1.177 111 A CA 1.835 53.773 52.037 -0.166 0.000 0.636 111 A CB -0.813 18.016 19.000 -0.285 0.000 0.815 111 A HN 0.540 nan 8.150 nan 0.000 0.449 112 H N -0.666 118.474 119.070 0.117 0.000 2.594 112 H HA 0.111 4.667 4.556 0.000 0.000 0.279 112 H C 2.221 177.634 175.328 0.142 0.000 1.042 112 H CA 0.744 56.865 56.048 0.121 0.000 1.177 112 H CB -0.022 29.805 29.762 0.108 0.000 1.524 112 H HN 0.714 nan 8.280 nan 0.000 0.537 113 S N 0.514 116.351 115.700 0.228 0.000 2.380 113 S HA -0.168 4.302 4.470 0.000 0.000 0.229 113 S C 2.174 176.954 174.600 0.299 0.000 1.043 113 S CA 1.491 59.798 58.200 0.178 0.000 1.038 113 S CB -0.965 62.340 63.200 0.175 0.000 0.872 113 S HN 0.112 nan 8.310 nan 0.000 0.456 114 V N 1.962 122.181 119.914 0.508 0.000 2.295 114 V HA -0.154 3.966 4.120 0.000 0.000 0.246 114 V C 3.109 179.480 176.094 0.462 0.000 1.049 114 V CA 1.962 64.644 62.300 0.637 0.000 1.024 114 V CB -0.833 31.274 31.823 0.474 0.000 0.648 114 V HN 0.472 nan 8.190 nan 0.000 0.447 115 Q N -0.446 119.544 119.800 0.317 0.000 2.079 115 Q HA -0.082 4.259 4.340 0.000 0.000 0.200 115 Q C 2.309 178.433 176.000 0.206 0.000 0.974 115 Q CA 1.464 57.413 55.803 0.244 0.000 0.840 115 Q CB -0.417 28.441 28.738 0.200 0.000 0.898 115 Q HN 0.555 nan 8.270 nan 0.000 0.430 116 L N 0.114 121.444 121.223 0.179 0.000 2.046 116 L HA -0.150 4.190 4.340 0.000 0.000 0.208 116 L C 2.393 179.312 176.870 0.082 0.000 1.077 116 L CA 0.950 55.853 54.840 0.106 0.000 0.747 116 L CB -0.316 41.792 42.059 0.082 0.000 0.896 116 L HN 0.171 nan 8.230 nan 0.000 0.432 117 I N -0.676 119.945 120.570 0.084 0.000 3.111 117 I HA -0.206 3.964 4.170 0.000 0.000 0.272 117 I C 2.674 178.880 176.117 0.148 0.000 1.268 117 I CA 0.383 61.701 61.300 0.030 0.000 1.467 117 I CB -0.127 37.793 38.000 -0.134 0.000 1.087 117 I HN 0.241 nan 8.210 nan 0.000 0.467 118 R N 1.562 122.241 120.500 0.299 0.000 2.122 118 R HA -0.214 4.127 4.340 0.000 0.000 0.236 118 R C -0.646 175.825 176.300 0.286 0.000 1.129 118 R CA 2.584 58.918 56.100 0.391 0.000 0.925 118 R CB -1.480 29.028 30.300 0.347 0.000 0.850 118 R HN 0.249 nan 8.270 nan 0.000 0.431 119 P HA -0.090 nan 4.420 nan 0.000 0.220 119 P C 1.120 178.677 177.300 0.428 0.000 1.148 119 P CA 1.215 64.552 63.100 0.395 0.000 0.803 119 P CB -0.026 31.829 31.700 0.259 0.000 0.782 120 I N -1.022 119.687 120.570 0.232 0.000 2.142 120 I HA -0.224 3.946 4.170 0.000 0.000 0.240 120 I C 2.206 178.407 176.117 0.140 0.000 1.078 120 I CA 1.382 62.771 61.300 0.148 0.000 1.343 120 I CB -0.703 37.297 38.000 -0.000 0.000 1.046 120 I HN -0.143 nan 8.210 nan 0.000 0.405 121 L N 0.395 121.669 121.223 0.085 0.000 2.265 121 L HA -0.185 4.155 4.340 0.000 0.000 0.215 121 L C 2.576 179.524 176.870 0.130 0.000 1.117 121 L CA 1.052 55.933 54.840 0.068 0.000 0.782 121 L CB -0.751 41.264 42.059 -0.074 0.000 0.914 121 L HN 0.270 nan 8.230 nan 0.000 0.441 122 A N -1.475 121.436 122.820 0.151 0.000 2.123 122 A HA -0.159 4.161 4.320 0.000 0.000 0.214 122 A C 2.036 179.625 177.584 0.009 0.000 1.152 122 A CA 0.522 52.618 52.037 0.099 0.000 0.728 122 A CB -0.384 18.696 19.000 0.134 0.000 0.814 122 A HN 0.399 nan 8.150 nan 0.000 0.464 123 Y N 0.098 120.327 120.300 -0.118 0.000 2.231 123 Y HA -0.026 4.524 4.550 -0.000 0.000 0.294 123 Y C 2.468 178.415 175.900 0.078 0.000 1.120 123 Y CA 1.643 59.663 58.100 -0.133 0.000 1.141 123 Y CB -0.241 38.162 38.460 -0.094 0.000 1.022 123 Y HN 0.273 nan 8.280 nan 0.000 0.523 124 R N -0.534 120.087 120.500 0.203 0.000 2.103 124 R HA -0.268 4.072 4.340 0.000 0.000 0.242 124 R C 2.194 178.551 176.300 0.095 0.000 1.142 124 R CA 2.194 58.375 56.100 0.136 0.000 0.960 124 R CB -0.791 29.588 30.300 0.132 0.000 0.858 124 R HN 0.488 nan 8.270 nan 0.000 0.439 125 F N 0.985 120.909 119.950 -0.044 0.000 2.335 125 F HA -0.019 4.508 4.527 0.001 0.000 0.296 125 F C 2.209 177.916 175.800 -0.156 0.000 1.091 125 F CA 0.864 58.825 58.000 -0.065 0.000 1.399 125 F CB 0.042 39.026 39.000 -0.026 0.000 1.067 125 F HN -0.160 nan 8.300 nan 0.000 0.520 126 K N 0.072 120.441 120.400 -0.051 0.000 2.148 126 K HA -0.128 4.192 4.320 0.000 0.000 0.204 126 K C -0.283 175.883 176.600 -0.722 0.000 1.050 126 K CA 1.248 57.288 56.287 -0.410 0.000 0.942 126 K CB -0.367 31.803 32.500 -0.549 0.000 0.724 126 K HN 0.416 nan 8.250 nan 0.000 0.446 127 H N -0.439 118.441 119.070 -0.316 0.000 2.379 127 H HA 0.206 4.762 4.556 0.000 0.000 0.229 127 H C 0.334 175.559 175.328 -0.171 0.000 1.423 127 H CA -0.176 55.706 56.048 -0.276 0.000 1.375 127 H CB 0.362 29.895 29.762 -0.382 0.000 1.592 127 H HN -0.070 nan 8.280 nan 0.000 0.507 128 L N 0.887 122.052 121.223 -0.096 0.000 2.622 128 L HA -0.087 4.253 4.340 0.000 0.000 0.233 128 L C 1.359 178.208 176.870 -0.035 0.000 1.156 128 L CA 0.682 55.484 54.840 -0.063 0.000 0.866 128 L CB 0.078 42.069 42.059 -0.114 0.000 0.980 128 L HN 0.624 nan 8.230 nan 0.000 0.448 129 D N 0.273 120.656 120.400 -0.027 0.000 2.216 129 D HA -0.186 4.454 4.640 0.000 0.000 0.208 129 D C 1.880 178.181 176.300 0.003 0.000 0.960 129 D CA 0.843 54.834 54.000 -0.015 0.000 0.861 129 D CB -0.034 40.755 40.800 -0.018 0.000 0.985 129 D HN 0.382 nan 8.370 nan 0.000 0.493 130 R N 0.009 120.518 120.500 0.015 0.000 2.373 130 R HA 0.361 4.701 4.340 0.000 0.000 0.221 130 R C -0.165 176.146 176.300 0.019 0.000 0.893 130 R CA -0.206 55.902 56.100 0.013 0.000 1.049 130 R CB 0.374 30.678 30.300 0.006 0.000 1.119 130 R HN -0.039 nan 8.270 nan 0.000 0.535 131 V N 2.055 121.988 119.914 0.032 0.000 2.417 131 V HA 0.535 4.655 4.120 0.000 0.000 0.291 131 V C -0.471 175.643 176.094 0.034 0.000 1.024 131 V CA -0.576 61.753 62.300 0.048 0.000 0.861 131 V CB 1.449 33.339 31.823 0.111 0.000 0.985 131 V HN 0.469 nan 8.190 nan 0.000 0.436 132 S N 5.134 120.840 115.700 0.009 0.000 2.595 132 S HA 0.760 5.230 4.470 0.000 0.000 0.281 132 S C -1.124 173.437 174.600 -0.064 0.000 1.117 132 S CA -0.906 57.295 58.200 0.001 0.000 0.873 132 S CB 2.134 65.342 63.200 0.013 0.000 1.108 132 S HN 0.323 nan 8.310 nan 0.000 0.477 133 I N 2.375 122.877 120.570 -0.113 0.000 2.315 133 I HA 0.356 4.526 4.170 0.000 0.000 0.291 133 I C 1.451 177.455 176.117 -0.189 0.000 1.006 133 I CA -0.195 60.929 61.300 -0.293 0.000 1.265 133 I CB 0.931 38.447 38.000 -0.807 0.000 1.387 133 I HN 0.994 nan 8.210 nan 0.000 0.475 134 Q N 5.525 125.218 119.800 -0.177 0.000 2.033 134 Q HA -0.027 4.313 4.340 0.000 0.000 0.196 134 Q C 0.232 176.165 176.000 -0.112 0.000 0.970 134 Q CA 1.185 56.922 55.803 -0.110 0.000 0.828 134 Q CB 0.672 29.348 28.738 -0.102 0.000 0.895 134 Q HN 0.791 nan 8.270 nan 0.000 0.440 135 Q N -1.191 118.496 119.800 -0.187 0.000 2.776 135 Q HA 0.362 4.703 4.340 0.000 0.000 0.289 135 Q C -1.884 173.945 176.000 -0.285 0.000 0.912 135 Q CA -0.623 55.074 55.803 -0.177 0.000 0.789 135 Q CB 0.547 29.199 28.738 -0.143 0.000 1.498 135 Q HN 0.185 nan 8.270 nan 0.000 0.408 136 L N 1.608 122.662 121.223 -0.282 0.000 2.346 136 L HA 0.619 4.959 4.340 0.000 0.000 0.276 136 L C -0.695 175.911 176.870 -0.439 0.000 1.006 136 L CA -0.969 53.636 54.840 -0.392 0.000 0.817 136 L CB 2.047 43.859 42.059 -0.411 0.000 1.272 136 L HN 0.615 nan 8.230 nan 0.000 0.421 137 N N 3.418 121.800 118.700 -0.530 0.000 2.399 137 N HA 0.619 5.359 4.740 0.000 0.000 0.280 137 N C -1.455 173.702 175.510 -0.587 0.000 1.008 137 N CA -0.447 52.277 53.050 -0.543 0.000 0.894 137 N CB 2.577 40.721 38.487 -0.571 0.000 1.273 137 N HN 0.307 nan 8.380 nan 0.000 0.486 138 L N 3.177 124.002 121.223 -0.664 0.000 2.385 138 L HA 0.532 4.872 4.340 0.000 0.000 0.273 138 L C -1.127 175.519 176.870 -0.373 0.000 0.990 138 L CA -0.655 53.917 54.840 -0.446 0.000 0.821 138 L CB 1.181 42.999 42.059 -0.401 0.000 1.279 138 L HN 0.407 nan 8.230 nan 0.000 0.412 139 Y N -0.239 120.176 120.300 0.191 0.000 2.499 139 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 139 Y C -0.104 175.964 175.900 0.281 0.000 0.987 139 Y CA -1.328 56.917 58.100 0.243 0.000 1.044 139 Y CB 1.332 39.873 38.460 0.136 0.000 1.245 139 Y HN 0.456 nan 8.280 nan 0.000 0.461 140 D N 2.152 122.857 120.400 0.508 0.000 2.488 140 D HA -0.108 4.533 4.640 0.000 0.000 0.238 140 D C 0.785 177.309 176.300 0.374 0.000 1.138 140 D CA 0.571 54.847 54.000 0.461 0.000 0.873 140 D CB 0.919 42.067 40.800 0.580 0.000 1.183 140 D HN 0.749 nan 8.370 nan 0.000 0.458 141 D N 1.904 122.487 120.400 0.305 0.000 2.097 141 D HA -0.100 4.540 4.640 0.000 0.000 0.197 141 D C 0.944 177.405 176.300 0.269 0.000 0.984 141 D CA 1.440 55.599 54.000 0.265 0.000 0.826 141 D CB 0.580 41.507 40.800 0.211 0.000 0.973 141 D HN 0.608 nan 8.370 nan 0.000 0.460 142 G N -0.652 108.327 108.800 0.299 0.000 2.579 142 G HA2 -0.071 3.889 3.960 0.000 0.000 0.080 142 G HA3 -0.071 3.889 3.960 0.000 0.000 0.080 142 G C 0.741 175.838 174.900 0.328 0.000 1.040 142 G CA 0.684 45.988 45.100 0.340 0.000 1.118 142 G HN 0.193 nan 8.290 nan 0.000 0.485 143 S N 0.453 116.206 115.700 0.087 0.000 2.400 143 S HA -0.214 4.257 4.470 0.000 0.000 0.232 143 S C 2.531 177.014 174.600 -0.194 0.000 1.025 143 S CA 2.316 60.257 58.200 -0.433 0.000 0.993 143 S CB -0.598 62.347 63.200 -0.424 0.000 0.808 143 S HN 1.043 nan 8.310 nan 0.000 0.478 144 M N 1.448 121.031 119.600 -0.029 0.000 2.106 144 M HA -0.213 4.267 4.480 0.000 0.000 0.259 144 M C 1.857 178.128 176.300 -0.049 0.000 1.068 144 M CA 2.325 57.614 55.300 -0.018 0.000 1.100 144 M CB -0.488 32.122 32.600 0.018 0.000 1.351 144 M HN 0.196 nan 8.290 nan 0.000 0.404 145 E N 0.127 120.301 120.200 -0.044 0.000 2.085 145 E HA -0.194 4.156 4.350 0.000 0.000 0.194 145 E C 1.608 177.964 176.600 -0.408 0.000 0.994 145 E CA 2.376 58.666 56.400 -0.183 0.000 0.801 145 E CB -0.555 29.025 29.700 -0.199 0.000 0.743 145 E HN 0.758 nan 8.360 nan 0.000 0.453 146 Y N -0.543 119.583 120.300 -0.291 0.000 2.163 146 Y HA -0.151 4.400 4.550 0.000 0.000 0.288 146 Y C 2.324 177.996 175.900 -0.380 0.000 1.136 146 Y CA 0.709 58.465 58.100 -0.572 0.000 1.147 146 Y CB -0.666 37.310 38.460 -0.806 0.000 0.987 146 Y HN -0.107 nan 8.280 nan 0.000 0.509 147 V N 0.321 120.146 119.914 -0.149 0.000 2.469 147 V HA -0.286 3.834 4.120 0.000 0.000 0.251 147 V C 1.635 177.701 176.094 -0.047 0.000 1.064 147 V CA 2.101 64.354 62.300 -0.078 0.000 1.066 147 V CB -0.505 31.289 31.823 -0.048 0.000 0.667 147 V HN 0.396 nan 8.190 nan 0.000 0.461 148 D N -0.079 120.285 120.400 -0.060 0.000 2.103 148 D HA -0.050 4.590 4.640 0.000 0.000 0.199 148 D C 2.113 178.416 176.300 0.005 0.000 0.978 148 D CA 1.010 54.995 54.000 -0.025 0.000 0.829 148 D CB -0.221 40.566 40.800 -0.021 0.000 0.981 148 D HN 0.329 nan 8.370 nan 0.000 0.464 149 L N 1.058 122.275 121.223 -0.010 0.000 2.131 149 L HA -0.128 4.212 4.340 0.000 0.000 0.210 149 L C 2.296 179.319 176.870 0.256 0.000 1.092 149 L CA 0.865 55.763 54.840 0.097 0.000 0.759 149 L CB -0.212 41.852 42.059 0.008 0.000 0.903 149 L HN -0.064 nan 8.230 nan 0.000 0.435 150 E N 0.599 120.912 120.200 0.187 0.000 2.118 150 E HA -0.232 4.118 4.350 0.000 0.000 0.195 150 E C 2.083 178.639 176.600 -0.073 0.000 0.992 150 E CA 1.163 57.620 56.400 0.095 0.000 0.804 150 E CB -0.128 29.610 29.700 0.063 0.000 0.741 150 E HN 0.467 nan 8.360 nan 0.000 0.458 151 K N 0.651 121.032 120.400 -0.032 0.000 2.360 151 K HA -0.113 4.207 4.320 0.000 0.000 0.201 151 K C 1.422 177.981 176.600 -0.068 0.000 1.046 151 K CA 0.783 57.038 56.287 -0.053 0.000 0.940 151 K CB 0.147 32.634 32.500 -0.022 0.000 0.748 151 K HN 0.018 nan 8.250 nan 0.000 0.465 152 E N 0.739 120.916 120.200 -0.038 0.000 2.474 152 E HA 0.002 4.352 4.350 0.000 0.000 0.195 152 E C -0.292 176.242 176.600 -0.110 0.000 1.039 152 E CA 0.079 56.480 56.400 0.002 0.000 0.881 152 E CB 0.191 29.965 29.700 0.122 0.000 0.970 152 E HN 0.327 nan 8.360 nan 0.000 0.486 153 E N 1.313 121.206 120.200 -0.512 0.000 2.414 153 E HA -0.045 4.305 4.350 0.000 0.000 0.263 153 E C -0.319 176.070 176.600 -0.351 0.000 1.000 153 E CA 0.392 56.261 56.400 -0.884 0.000 0.914 153 E CB 0.056 29.125 29.700 -1.051 0.000 0.948 153 E HN 0.126 nan 8.360 nan 0.000 0.444 154 N N 1.526 120.090 118.700 -0.227 0.000 2.967 154 N HA -0.163 4.577 4.740 0.000 0.000 0.241 154 N C -1.156 174.322 175.510 -0.053 0.000 0.983 154 N CA 0.486 53.472 53.050 -0.107 0.000 0.918 154 N CB -0.486 37.934 38.487 -0.112 0.000 1.109 154 N HN 0.385 nan 8.380 nan 0.000 0.567 155 K N 0.623 121.008 120.400 -0.025 0.000 2.185 155 K HA 0.243 4.563 4.320 0.000 0.000 0.240 155 K C -0.607 176.009 176.600 0.027 0.000 0.983 155 K CA -0.760 55.529 56.287 0.003 0.000 0.873 155 K CB 0.977 33.484 32.500 0.011 0.000 1.118 155 K HN -0.019 nan 8.250 nan 0.000 0.441 156 D N 2.935 123.343 120.400 0.014 0.000 2.422 156 D HA 0.044 4.684 4.640 0.000 0.000 0.227 156 D C 1.043 177.345 176.300 0.005 0.000 1.190 156 D CA -0.204 53.802 54.000 0.010 0.000 0.905 156 D CB 0.424 41.224 40.800 -0.000 0.000 1.034 156 D HN 0.350 nan 8.370 nan 0.000 0.507 157 I N 2.379 122.958 120.570 0.014 0.000 2.286 157 I HA -0.227 3.943 4.170 0.000 0.000 0.248 157 I C 2.330 178.414 176.117 -0.054 0.000 1.115 157 I CA 0.653 61.947 61.300 -0.010 0.000 1.392 157 I CB -1.283 36.710 38.000 -0.011 0.000 1.065 157 I HN 0.347 nan 8.210 nan 0.000 0.418 158 S N 1.228 116.901 115.700 -0.045 0.000 2.353 158 S HA -0.195 4.275 4.470 0.000 0.000 0.222 158 S C 2.307 176.866 174.600 -0.067 0.000 1.035 158 S CA 1.772 59.936 58.200 -0.060 0.000 1.025 158 S CB -0.230 62.952 63.200 -0.030 0.000 0.902 158 S HN 0.465 nan 8.310 nan 0.000 0.440 159 A N 1.719 124.514 122.820 -0.041 0.000 1.908 159 A HA -0.115 4.205 4.320 0.000 0.000 0.218 159 A C 2.148 179.706 177.584 -0.043 0.000 1.181 159 A CA 1.761 53.778 52.037 -0.034 0.000 0.627 159 A CB -0.754 18.235 19.000 -0.018 0.000 0.818 159 A HN 0.642 nan 8.150 nan 0.000 0.445 160 E N -0.019 120.155 120.200 -0.044 0.000 2.077 160 E HA -0.154 4.196 4.350 0.000 0.000 0.193 160 E C 2.029 178.581 176.600 -0.080 0.000 0.989 160 E CA 1.123 57.497 56.400 -0.042 0.000 0.800 160 E CB -0.474 29.209 29.700 -0.028 0.000 0.746 160 E HN 0.743 nan 8.360 nan 0.000 0.452 161 I N 1.341 121.824 120.570 -0.144 0.000 2.099 161 I HA -0.315 3.855 4.170 0.000 0.000 0.239 161 I C 2.403 178.388 176.117 -0.220 0.000 1.066 161 I CA 1.444 62.584 61.300 -0.267 0.000 1.324 161 I CB -0.282 37.441 38.000 -0.461 0.000 1.037 161 I HN 0.042 nan 8.210 nan 0.000 0.401 162 K N 0.105 120.413 120.400 -0.154 0.000 2.103 162 K HA -0.276 4.044 4.320 0.000 0.000 0.207 162 K C 2.137 178.712 176.600 -0.042 0.000 1.048 162 K CA 1.550 57.786 56.287 -0.085 0.000 0.930 162 K CB -0.243 32.227 32.500 -0.050 0.000 0.716 162 K HN 0.210 nan 8.250 nan 0.000 0.444 163 Q N 1.042 120.823 119.800 -0.032 0.000 2.046 163 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 163 Q C 1.939 177.963 176.000 0.040 0.000 0.975 163 Q CA 1.851 57.655 55.803 0.002 0.000 0.836 163 Q CB -0.253 28.489 28.738 0.005 0.000 0.896 163 Q HN 0.297 nan 8.270 nan 0.000 0.428 164 A N 0.347 123.189 122.820 0.037 0.000 1.902 164 A HA -0.205 4.116 4.320 0.000 0.000 0.217 164 A C 1.986 179.638 177.584 0.113 0.000 1.181 164 A CA 1.585 53.691 52.037 0.116 0.000 0.623 164 A CB -0.645 18.330 19.000 -0.041 0.000 0.818 164 A HN 0.543 nan 8.150 nan 0.000 0.443 165 E N -0.194 120.011 120.200 0.008 0.000 2.049 165 E HA -0.235 4.115 4.350 0.000 0.000 0.198 165 E C 2.090 178.717 176.600 0.046 0.000 1.007 165 E CA 1.536 57.949 56.400 0.022 0.000 0.809 165 E CB -0.174 29.529 29.700 0.005 0.000 0.749 165 E HN 0.555 nan 8.360 nan 0.000 0.450 166 K N 0.419 120.839 120.400 0.032 0.000 2.074 166 K HA -0.221 4.099 4.320 0.000 0.000 0.209 166 K C 2.242 178.856 176.600 0.023 0.000 1.048 166 K CA 1.457 57.758 56.287 0.023 0.000 0.926 166 K CB -0.084 32.423 32.500 0.011 0.000 0.713 166 K HN 0.173 nan 8.250 nan 0.000 0.444 167 Q N 0.219 120.044 119.800 0.041 0.000 2.230 167 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 167 Q C 2.051 178.019 176.000 -0.053 0.000 0.963 167 Q CA 0.540 56.312 55.803 -0.052 0.000 0.866 167 Q CB 0.014 28.682 28.738 -0.117 0.000 0.931 167 Q HN 0.171 nan 8.270 nan 0.000 0.452 168 L N 0.381 121.712 121.223 0.178 0.000 2.017 168 L HA -0.180 4.160 4.340 0.000 0.000 0.208 168 L C 2.313 179.267 176.870 0.140 0.000 1.073 168 L CA 2.160 57.151 54.840 0.252 0.000 0.745 168 L CB -1.100 41.067 42.059 0.180 0.000 0.894 168 L HN 0.091 nan 8.230 nan 0.000 0.432 169 S N -1.043 114.698 115.700 0.068 0.000 2.368 169 S HA -0.371 4.100 4.470 0.000 0.000 0.226 169 S C 2.326 176.965 174.600 0.064 0.000 1.044 169 S CA 2.317 60.545 58.200 0.047 0.000 1.062 169 S CB -0.889 62.327 63.200 0.026 0.000 0.931 169 S HN 0.789 nan 8.310 nan 0.000 0.440 170 H N -0.451 118.643 119.070 0.040 0.000 2.265 170 H HA -0.154 4.402 4.556 0.000 0.000 0.295 170 H C 2.105 177.490 175.328 0.095 0.000 1.084 170 H CA 2.107 58.174 56.048 0.032 0.000 1.261 170 H CB -1.726 28.017 29.762 -0.032 0.000 1.360 170 H HN 0.635 nan 8.280 nan 0.000 0.487 171 Y N 1.032 121.278 120.300 -0.091 0.000 2.264 171 Y HA -0.193 4.358 4.550 0.001 0.000 0.282 171 Y C 2.296 178.225 175.900 0.049 0.000 1.204 171 Y CA 2.198 60.273 58.100 -0.040 0.000 1.228 171 Y CB -0.854 37.618 38.460 0.021 0.000 0.971 171 Y HN 0.397 nan 8.280 nan 0.000 0.538 172 L N -0.430 120.895 121.223 0.169 0.000 2.130 172 L HA 0.120 4.460 4.340 0.000 0.000 0.200 172 L C 2.293 179.264 176.870 0.167 0.000 1.075 172 L CA 1.708 56.614 54.840 0.110 0.000 0.768 172 L CB -1.171 40.942 42.059 0.091 0.000 0.933 172 L HN 0.094 nan 8.230 nan 0.000 0.451 173 L N -1.400 119.915 121.223 0.153 0.000 2.737 173 L HA 0.362 4.702 4.340 0.000 0.000 0.236 173 L C 1.490 178.480 176.870 0.200 0.000 1.219 173 L CA 1.042 56.000 54.840 0.197 0.000 1.021 173 L CB -1.875 40.259 42.059 0.124 0.000 1.291 173 L HN 0.550 nan 8.230 nan 0.000 0.470 174 T N -7.674 106.944 114.554 0.107 0.000 3.336 174 T HA 0.406 4.756 4.350 0.000 0.000 0.273 174 T C 1.652 176.172 174.700 -0.300 0.000 0.932 174 T CA 1.288 63.374 62.100 -0.022 0.000 0.995 174 T CB 0.216 69.078 68.868 -0.010 0.000 1.213 174 T HN 1.853 nan 8.240 nan 0.000 0.502 175 G N 1.781 110.483 108.800 -0.164 0.000 2.234 175 G HA2 0.062 4.023 3.960 0.000 0.000 0.235 175 G HA3 0.062 4.023 3.960 0.000 0.000 0.235 175 G C 0.383 175.295 174.900 0.021 0.000 0.997 175 G CA 0.700 45.719 45.100 -0.135 0.000 0.623 175 G HN 1.163 nan 8.290 nan 0.000 0.514 176 K N 0.659 121.033 120.400 -0.043 0.000 2.326 176 K HA 0.723 5.043 4.320 0.000 0.000 0.275 176 K C 0.251 176.705 176.600 -0.243 0.000 1.018 176 K CA 0.452 56.674 56.287 -0.108 0.000 0.962 176 K CB 0.282 32.719 32.500 -0.104 0.000 0.953 176 K HN 0.792 nan 8.250 nan 0.000 0.475 177 I N 1.764 122.124 120.570 -0.350 0.000 2.362 177 I HA 0.461 4.631 4.170 0.000 0.000 0.289 177 I C -0.248 175.660 176.117 -0.347 0.000 0.994 177 I CA -1.069 59.903 61.300 -0.546 0.000 1.158 177 I CB 1.817 39.494 38.000 -0.539 0.000 1.315 177 I HN 0.657 nan 8.210 nan 0.000 0.451 178 K N 7.078 127.207 120.400 -0.452 0.000 2.762 178 K HA 0.434 4.754 4.320 0.000 0.000 0.272 178 K C -1.981 174.403 176.600 -0.360 0.000 1.093 178 K CA -0.256 55.862 56.287 -0.281 0.000 1.048 178 K CB 0.509 32.905 32.500 -0.173 0.000 1.304 178 K HN 0.290 nan 8.250 nan 0.000 0.511 179 F N 2.249 122.159 119.950 -0.066 0.000 2.422 179 F HA 0.300 4.827 4.527 0.000 0.000 0.333 179 F C 1.153 176.932 175.800 -0.035 0.000 1.095 179 F CA -0.517 57.453 58.000 -0.050 0.000 1.038 179 F CB 1.586 40.555 39.000 -0.052 0.000 1.156 179 F HN 0.499 nan 8.300 nan 0.000 0.483 180 D N 0.069 120.563 120.400 0.157 0.000 2.183 180 D HA -0.118 4.522 4.640 0.000 0.000 0.203 180 D C 0.454 176.803 176.300 0.081 0.000 0.969 180 D CA 1.369 55.419 54.000 0.084 0.000 0.842 180 D CB 0.030 40.861 40.800 0.051 0.000 0.957 180 D HN 0.222 nan 8.370 nan 0.000 0.484 181 N N -0.060 118.698 118.700 0.098 0.000 2.746 181 N HA 0.145 4.885 4.740 0.000 0.000 0.250 181 N C -2.167 173.342 175.510 -0.003 0.000 1.146 181 N CA -1.735 51.340 53.050 0.042 0.000 0.828 181 N CB 1.819 40.316 38.487 0.017 0.000 1.158 181 N HN -0.246 nan 8.380 nan 0.000 0.519 182 P HA -0.082 nan 4.420 nan 0.000 0.217 182 P C 1.078 178.321 177.300 -0.096 0.000 1.148 182 P CA 1.371 64.442 63.100 -0.049 0.000 0.828 182 P CB 0.466 32.181 31.700 0.025 0.000 0.783 183 T N -0.446 114.093 114.554 -0.026 0.000 2.770 183 T HA -0.053 4.297 4.350 0.000 0.000 0.263 183 T C 1.713 176.471 174.700 0.098 0.000 1.039 183 T CA 0.883 63.002 62.100 0.032 0.000 1.142 183 T CB -0.586 68.318 68.868 0.060 0.000 0.868 183 T HN -0.040 nan 8.240 nan 0.000 0.435 184 I N 1.925 122.528 120.570 0.055 0.000 2.315 184 I HA -0.073 4.097 4.170 0.000 0.000 0.248 184 I C 2.929 179.008 176.117 -0.063 0.000 1.117 184 I CA 0.879 62.225 61.300 0.077 0.000 1.404 184 I CB -1.640 36.358 38.000 -0.004 0.000 1.071 184 I HN 0.170 nan 8.210 nan 0.000 0.419 185 A N 1.032 123.670 122.820 -0.305 0.000 2.032 185 A HA -0.231 4.089 4.320 0.000 0.000 0.221 185 A C 2.370 179.554 177.584 -0.667 0.000 1.165 185 A CA 1.416 53.025 52.037 -0.713 0.000 0.645 185 A CB -0.695 17.397 19.000 -1.514 0.000 0.807 185 A HN 0.388 nan 8.150 nan 0.000 0.453 186 R N -2.223 118.045 120.500 -0.387 0.000 2.193 186 R HA -0.119 4.222 4.340 0.000 0.000 0.229 186 R C 0.475 176.565 176.300 -0.350 0.000 1.110 186 R CA 1.396 57.303 56.100 -0.321 0.000 0.988 186 R CB -0.248 29.763 30.300 -0.481 0.000 0.871 186 R HN 0.725 nan 8.270 nan 0.000 0.458 187 Y N -1.339 118.953 120.300 -0.014 0.000 2.612 187 Y HA 0.126 4.676 4.550 0.000 0.000 0.250 187 Y C 1.238 177.203 175.900 0.109 0.000 1.175 187 Y CA -0.502 57.639 58.100 0.068 0.000 1.205 187 Y CB 0.965 39.404 38.460 -0.034 0.000 1.201 187 Y HN -0.122 nan 8.280 nan 0.000 0.532 188 V N -5.070 114.828 119.914 -0.026 0.000 3.376 188 V HA 0.104 4.224 4.120 0.000 0.000 0.313 188 V C 0.882 177.014 176.094 0.063 0.000 1.393 188 V CA -0.422 61.928 62.300 0.082 0.000 1.125 188 V CB -0.870 30.905 31.823 -0.080 0.000 1.037 188 V HN 0.377 nan 8.190 nan 0.000 0.440 189 W N 1.936 123.402 121.300 0.278 0.000 2.387 189 W HA -0.140 4.520 4.660 0.000 0.000 0.272 189 W C 2.628 179.211 176.519 0.107 0.000 1.224 189 W CA 1.515 58.970 57.345 0.183 0.000 1.210 189 W CB -0.220 29.355 29.460 0.192 0.000 1.125 189 W HN 0.509 nan 8.180 nan 0.000 0.572 190 Q N 0.749 120.743 119.800 0.324 0.000 2.291 190 Q HA -0.169 4.172 4.340 0.000 0.000 0.205 190 Q C 1.951 177.990 176.000 0.064 0.000 0.970 190 Q CA 1.786 57.686 55.803 0.161 0.000 0.876 190 Q CB -0.872 27.910 28.738 0.074 0.000 0.935 190 Q HN 0.283 nan 8.270 nan 0.000 0.455 191 S N 0.097 115.849 115.700 0.088 0.000 2.442 191 S HA -0.005 4.465 4.470 0.000 0.000 0.236 191 S C 1.782 176.337 174.600 -0.075 0.000 1.007 191 S CA 0.839 59.062 58.200 0.038 0.000 0.965 191 S CB 0.014 63.260 63.200 0.077 0.000 0.773 191 S HN 0.542 nan 8.310 nan 0.000 0.504 192 A N -0.331 122.369 122.820 -0.199 0.000 2.026 192 A HA 0.662 4.982 4.320 0.000 0.000 0.198 192 A C 0.190 177.392 177.584 -0.636 0.000 1.390 192 A CA -0.086 51.615 52.037 -0.560 0.000 0.915 192 A CB 0.373 18.797 19.000 -0.960 0.000 0.974 192 A HN 0.415 nan 8.150 nan 0.000 0.477 193 F N -1.000 119.014 119.950 0.107 0.000 2.613 193 F HA 0.566 5.093 4.527 -0.000 0.000 0.314 193 F C -2.824 172.985 175.800 0.014 0.000 1.075 193 F CA -3.346 54.681 58.000 0.044 0.000 0.945 193 F CB 0.632 39.643 39.000 0.018 0.000 1.310 193 F HN -0.244 nan 8.300 nan 0.000 0.467 194 P HA 0.222 nan 4.420 nan 0.000 0.263 194 P C -1.012 176.296 177.300 0.014 0.000 1.195 194 P CA -0.003 63.131 63.100 0.057 0.000 0.762 194 P CB 0.455 32.162 31.700 0.012 0.000 0.799 195 V N 0.434 120.329 119.914 -0.031 0.000 3.007 195 V HA 0.776 4.896 4.120 0.000 0.000 0.311 195 V C -0.878 175.090 176.094 -0.211 0.000 1.120 195 V CA -1.220 60.992 62.300 -0.147 0.000 0.980 195 V CB 2.604 34.360 31.823 -0.113 0.000 1.033 195 V HN 0.270 nan 8.190 nan 0.000 0.429 196 K N 2.322 122.493 120.400 -0.381 0.000 2.541 196 K HA 0.628 4.948 4.320 0.000 0.000 0.250 196 K C -1.948 174.229 176.600 -0.706 0.000 0.950 196 K CA -0.405 55.625 56.287 -0.428 0.000 0.805 196 K CB 1.643 33.927 32.500 -0.360 0.000 1.166 196 K HN 0.784 nan 8.250 nan 0.000 0.430 197 Y N 2.574 122.523 120.300 -0.586 0.000 2.334 197 Y HA 0.348 4.899 4.550 0.001 0.000 0.328 197 Y C 0.202 175.524 175.900 -0.963 0.000 1.130 197 Y CA -0.469 57.217 58.100 -0.690 0.000 1.163 197 Y CB 1.335 39.326 38.460 -0.782 0.000 1.207 197 Y HN 0.419 nan 8.280 nan 0.000 0.471 198 H N 4.183 123.091 119.070 -0.270 0.000 2.762 198 H HA 0.256 4.812 4.556 0.000 0.000 0.310 198 H C -1.366 174.067 175.328 0.174 0.000 1.004 198 H CA -0.725 55.263 56.048 -0.099 0.000 1.267 198 H CB 0.562 30.318 29.762 -0.010 0.000 1.437 198 H HN 0.435 nan 8.280 nan 0.000 0.498 199 F N 2.347 122.475 119.950 0.297 0.000 2.408 199 F HA 0.062 4.590 4.527 0.001 0.000 0.344 199 F C 1.301 177.323 175.800 0.370 0.000 1.112 199 F CA -1.054 57.170 58.000 0.372 0.000 1.096 199 F CB 1.013 40.202 39.000 0.315 0.000 1.129 199 F HN 0.359 nan 8.300 nan 0.000 0.486 200 L N 1.554 123.176 121.223 0.665 0.000 2.012 200 L HA -0.119 4.221 4.340 0.000 0.000 0.210 200 L C 1.128 178.177 176.870 0.299 0.000 1.073 200 L CA 1.747 56.852 54.840 0.443 0.000 0.748 200 L CB -0.539 41.784 42.059 0.440 0.000 0.891 200 L HN 0.526 nan 8.230 nan 0.000 0.431 201 S N -2.145 113.763 115.700 0.347 0.000 2.622 201 S HA 0.245 4.715 4.470 0.000 0.000 0.283 201 S C 1.148 176.074 174.600 0.542 0.000 1.197 201 S CA 0.042 58.400 58.200 0.263 0.000 1.146 201 S CB 0.651 63.821 63.200 -0.051 0.000 1.007 201 S HN 0.504 nan 8.310 nan 0.000 0.478 202 T N 1.535 116.377 114.554 0.479 0.000 2.821 202 T HA -0.096 4.255 4.350 0.000 0.000 0.267 202 T C 1.173 176.096 174.700 0.370 0.000 1.046 202 T CA 1.151 63.544 62.100 0.488 0.000 1.139 202 T CB -0.420 68.728 68.868 0.467 0.000 0.871 202 T HN 0.499 nan 8.240 nan 0.000 0.454 203 D N 0.551 121.116 120.400 0.274 0.000 2.149 203 D HA -0.134 4.506 4.640 0.000 0.000 0.194 203 D C 1.619 178.023 176.300 0.173 0.000 1.001 203 D CA 1.308 55.422 54.000 0.190 0.000 0.849 203 D CB -0.562 40.322 40.800 0.140 0.000 0.939 203 D HN 0.528 nan 8.370 nan 0.000 0.449 204 Y N 0.207 120.563 120.300 0.094 0.000 2.128 204 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 204 Y C 2.111 177.915 175.900 -0.159 0.000 1.154 204 Y CA 1.522 59.616 58.100 -0.009 0.000 1.149 204 Y CB -0.575 37.908 38.460 0.039 0.000 0.976 204 Y HN -0.116 nan 8.280 nan 0.000 0.505 205 F N 0.381 120.296 119.950 -0.059 0.000 2.293 205 F HA -0.098 4.429 4.527 0.001 0.000 0.300 205 F C 2.197 177.864 175.800 -0.221 0.000 1.086 205 F CA 1.626 59.461 58.000 -0.275 0.000 1.375 205 F CB -0.207 38.587 39.000 -0.343 0.000 1.045 205 F HN 0.134 nan 8.300 nan 0.000 0.516 206 E N -0.386 119.859 120.200 0.076 0.000 2.190 206 E HA -0.062 4.288 4.350 0.000 0.000 0.191 206 E C 1.767 178.357 176.600 -0.016 0.000 0.978 206 E CA 0.658 57.100 56.400 0.070 0.000 0.839 206 E CB 0.077 29.865 29.700 0.146 0.000 0.787 206 E HN 0.356 nan 8.360 nan 0.000 0.473 207 K N 0.276 120.635 120.400 -0.067 0.000 2.365 207 K HA 0.239 4.559 4.320 0.000 0.000 0.195 207 K C 0.473 176.988 176.600 -0.142 0.000 1.079 207 K CA 0.076 56.320 56.287 -0.070 0.000 0.979 207 K CB 0.855 33.344 32.500 -0.018 0.000 0.929 207 K HN -0.094 nan 8.250 nan 0.000 0.523 208 A N 1.895 124.527 122.820 -0.313 0.000 2.476 208 A HA 0.230 4.550 4.320 0.000 0.000 0.275 208 A C 1.206 178.589 177.584 -0.335 0.000 1.133 208 A CA 0.641 52.456 52.037 -0.370 0.000 0.797 208 A CB -0.022 18.496 19.000 -0.802 0.000 1.081 208 A HN 0.423 nan 8.150 nan 0.000 0.510 209 E N 3.184 123.317 120.200 -0.111 0.000 2.106 209 E HA -0.163 4.187 4.350 0.000 0.000 0.192 209 E C 1.400 177.957 176.600 -0.071 0.000 0.984 209 E CA 1.675 58.036 56.400 -0.065 0.000 0.806 209 E CB -1.061 28.645 29.700 0.011 0.000 0.750 209 E HN 1.348 nan 8.360 nan 0.000 0.458 210 F N -0.381 119.501 119.950 -0.114 0.000 2.333 210 F HA 0.152 4.680 4.527 0.000 0.000 0.300 210 F C 1.895 177.628 175.800 -0.111 0.000 1.083 210 F CA 0.796 58.736 58.000 -0.099 0.000 1.395 210 F CB -0.103 38.840 39.000 -0.095 0.000 1.056 210 F HN 0.099 nan 8.300 nan 0.000 0.529 211 L N 0.313 120.991 121.223 -0.908 0.000 2.592 211 L HA 0.063 4.403 4.340 0.000 0.000 0.227 211 L C 2.236 178.913 176.870 -0.321 0.000 1.127 211 L CA 0.130 54.537 54.840 -0.721 0.000 0.884 211 L CB -0.566 40.899 42.059 -0.990 0.000 1.065 211 L HN 0.282 nan 8.230 nan 0.000 0.457 212 Q N 0.720 120.389 119.800 -0.218 0.000 2.082 212 Q HA -0.253 4.087 4.340 0.000 0.000 0.211 212 Q C -0.478 175.494 176.000 -0.045 0.000 1.002 212 Q CA 2.204 57.950 55.803 -0.094 0.000 0.868 212 Q CB -0.984 27.719 28.738 -0.057 0.000 0.931 212 Q HN 0.431 nan 8.270 nan 0.000 0.414 213 P HA -0.158 nan 4.420 nan 0.000 0.218 213 P C 1.219 178.527 177.300 0.014 0.000 1.149 213 P CA 0.895 63.988 63.100 -0.012 0.000 0.817 213 P CB -0.033 31.649 31.700 -0.030 0.000 0.785 214 L N 0.378 121.581 121.223 -0.034 0.000 2.072 214 L HA -0.074 4.266 4.340 0.000 0.000 0.205 214 L C 2.264 179.178 176.870 0.072 0.000 1.079 214 L CA 1.911 56.751 54.840 0.000 0.000 0.752 214 L CB -1.202 40.796 42.059 -0.102 0.000 0.906 214 L HN -0.202 nan 8.230 nan 0.000 0.436 215 K N -0.140 120.283 120.400 0.038 0.000 2.044 215 K HA -0.261 4.059 4.320 0.000 0.000 0.210 215 K C 1.896 178.590 176.600 0.155 0.000 1.049 215 K CA 2.235 58.578 56.287 0.094 0.000 0.927 215 K CB -0.232 32.321 32.500 0.087 0.000 0.713 215 K HN 0.507 nan 8.250 nan 0.000 0.443 216 E N -0.608 119.660 120.200 0.114 0.000 2.106 216 E HA -0.208 4.142 4.350 0.000 0.000 0.192 216 E C 1.907 178.576 176.600 0.114 0.000 0.984 216 E CA 1.309 57.769 56.400 0.100 0.000 0.806 216 E CB -0.265 29.480 29.700 0.074 0.000 0.750 216 E HN 0.402 nan 8.360 nan 0.000 0.458 217 Y N 1.126 121.437 120.300 0.019 0.000 2.181 217 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 217 Y C 1.740 177.662 175.900 0.036 0.000 1.146 217 Y CA 1.367 59.477 58.100 0.018 0.000 1.164 217 Y CB -0.061 38.400 38.460 0.002 0.000 0.982 217 Y HN -0.036 nan 8.280 nan 0.000 0.515 218 L N -0.232 121.003 121.223 0.019 0.000 2.395 218 L HA 0.004 4.344 4.340 0.000 0.000 0.218 218 L C 2.191 179.065 176.870 0.007 0.000 1.130 218 L CA 0.423 55.254 54.840 -0.015 0.000 0.826 218 L CB -1.050 41.075 42.059 0.109 0.000 0.941 218 L HN 0.468 nan 8.230 nan 0.000 0.451 219 A N 0.867 123.690 122.820 0.006 0.000 5.273 219 A HA -0.373 3.947 4.320 0.000 0.000 0.350 219 A C 1.551 179.038 177.584 -0.162 0.000 1.652 219 A CA 2.211 54.212 52.037 -0.060 0.000 0.709 219 A CB -1.057 17.890 19.000 -0.087 0.000 1.486 219 A HN 0.430 nan 8.150 nan 0.000 0.411 220 E N 1.011 121.114 120.200 -0.161 0.000 2.476 220 E HA 0.047 4.397 4.350 0.000 0.000 0.191 220 E C 0.781 177.259 176.600 -0.204 0.000 1.064 220 E CA 0.314 56.587 56.400 -0.210 0.000 0.866 220 E CB -0.264 29.349 29.700 -0.145 0.000 0.952 220 E HN 0.573 nan 8.360 nan 0.000 0.492 221 N N 0.608 119.229 118.700 -0.130 0.000 2.398 221 N HA -0.024 4.716 4.740 0.000 0.000 0.188 221 N C 0.166 175.682 175.510 0.011 0.000 1.122 221 N CA 0.215 53.247 53.050 -0.029 0.000 0.866 221 N CB 0.258 38.798 38.487 0.089 0.000 0.970 221 N HN 0.282 nan 8.380 nan 0.000 0.462 222 Y N 0.427 120.612 120.300 -0.193 0.000 2.562 222 Y HA 0.568 5.119 4.550 0.000 0.000 0.343 222 Y C -0.507 175.204 175.900 -0.314 0.000 1.025 222 Y CA -1.277 56.589 58.100 -0.391 0.000 1.082 222 Y CB 0.940 39.006 38.460 -0.657 0.000 1.264 222 Y HN -0.087 nan 8.280 nan 0.000 0.478 223 Q N 1.292 120.994 119.800 -0.163 0.000 2.501 223 Q HA 0.403 4.743 4.340 0.000 0.000 0.288 223 Q C -1.669 174.399 176.000 0.114 0.000 1.051 223 Q CA -1.365 54.411 55.803 -0.045 0.000 0.788 223 Q CB 2.485 31.164 28.738 -0.097 0.000 1.469 223 Q HN 0.786 nan 8.270 nan 0.000 0.416 224 K N 1.261 121.767 120.400 0.177 0.000 2.448 224 K HA 0.118 4.438 4.320 0.000 0.000 0.278 224 K C -0.149 176.535 176.600 0.139 0.000 1.009 224 K CA -0.146 56.270 56.287 0.215 0.000 0.995 224 K CB 0.604 33.222 32.500 0.197 0.000 0.917 224 K HN 0.753 nan 8.250 nan 0.000 0.481 225 M N 4.106 123.778 119.600 0.120 0.000 2.327 225 M HA -0.086 4.394 4.480 0.000 0.000 0.353 225 M C -0.365 175.746 176.300 -0.316 0.000 1.539 225 M CA 0.348 55.584 55.300 -0.107 0.000 1.039 225 M CB 0.203 32.646 32.600 -0.261 0.000 1.967 225 M HN 0.558 nan 8.290 nan 0.000 0.459 226 D N 3.759 124.014 120.400 -0.242 0.000 2.304 226 D HA 0.101 4.741 4.640 0.000 0.000 0.250 226 D C -0.756 175.374 176.300 -0.282 0.000 1.107 226 D CA 0.189 54.096 54.000 -0.154 0.000 0.885 226 D CB 0.549 41.327 40.800 -0.038 0.000 1.192 226 D HN 0.657 nan 8.370 nan 0.000 0.436 227 W N 1.317 122.650 121.300 0.055 0.000 2.862 227 W HA 0.144 4.804 4.660 0.001 0.000 0.376 227 W C 1.482 178.017 176.519 0.025 0.000 1.028 227 W CA -0.079 57.288 57.345 0.035 0.000 1.757 227 W CB 0.677 30.159 29.460 0.037 0.000 1.128 227 W HN 0.532 nan 8.180 nan 0.000 0.566 228 T N -4.109 110.561 114.554 0.193 0.000 3.044 228 T HA 0.346 4.696 4.350 0.000 0.000 0.260 228 T C 1.797 176.544 174.700 0.079 0.000 1.019 228 T CA 0.536 62.719 62.100 0.139 0.000 0.921 228 T CB 0.146 69.080 68.868 0.111 0.000 1.053 228 T HN -0.052 nan 8.240 nan 0.000 0.533 229 A N 1.307 124.149 122.820 0.036 0.000 1.917 229 A HA -0.111 4.209 4.320 0.000 0.000 0.219 229 A C 1.959 179.524 177.584 -0.032 0.000 1.182 229 A CA 1.755 53.779 52.037 -0.021 0.000 0.633 229 A CB -1.377 17.582 19.000 -0.069 0.000 0.819 229 A HN 0.631 nan 8.150 nan 0.000 0.448 230 Y N 0.732 120.939 120.300 -0.155 0.000 2.193 230 Y HA -0.291 4.259 4.550 0.000 0.000 0.285 230 Y C 2.430 178.277 175.900 -0.088 0.000 1.166 230 Y CA 2.344 60.342 58.100 -0.170 0.000 1.181 230 Y CB -0.104 38.255 38.460 -0.169 0.000 0.976 230 Y HN 0.375 nan 8.280 nan 0.000 0.520 231 Q N -0.191 119.628 119.800 0.032 0.000 2.291 231 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 231 Q C 1.713 177.654 176.000 -0.099 0.000 0.970 231 Q CA 1.239 57.025 55.803 -0.029 0.000 0.876 231 Q CB -0.224 28.543 28.738 0.049 0.000 0.935 231 Q HN 0.670 nan 8.270 nan 0.000 0.455 232 Q N -0.122 119.619 119.800 -0.099 0.000 2.402 232 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 232 Q C 0.942 176.864 176.000 -0.131 0.000 0.919 232 Q CA 0.002 55.750 55.803 -0.092 0.000 0.923 232 Q CB 0.392 29.092 28.738 -0.063 0.000 1.048 232 Q HN 0.349 nan 8.270 nan 0.000 0.515 233 L N 2.573 123.679 121.223 -0.194 0.000 2.483 233 L HA 0.022 4.362 4.340 0.000 0.000 0.275 233 L C 1.020 177.771 176.870 -0.198 0.000 1.220 233 L CA -0.069 54.645 54.840 -0.211 0.000 0.833 233 L CB 0.192 42.080 42.059 -0.285 0.000 1.102 233 L HN 0.132 nan 8.230 nan 0.000 0.490 234 T N -0.933 113.527 114.554 -0.157 0.000 2.855 234 T HA 0.077 4.427 4.350 0.000 0.000 0.314 234 T C -1.825 172.787 174.700 -0.146 0.000 1.077 234 T CA -1.318 60.704 62.100 -0.130 0.000 1.095 234 T CB 0.726 69.531 68.868 -0.105 0.000 0.987 234 T HN 0.395 nan 8.240 nan 0.000 0.546 235 P HA -0.072 nan 4.420 nan 0.000 0.216 235 P C 1.310 178.578 177.300 -0.053 0.000 1.150 235 P CA 1.054 64.099 63.100 -0.092 0.000 0.837 235 P CB 0.039 31.703 31.700 -0.060 0.000 0.786 236 E N -0.340 119.835 120.200 -0.043 0.000 2.051 236 E HA -0.203 4.147 4.350 0.000 0.000 0.192 236 E C 2.188 178.803 176.600 0.024 0.000 0.991 236 E CA 1.329 57.724 56.400 -0.007 0.000 0.799 236 E CB -0.831 28.851 29.700 -0.030 0.000 0.748 236 E HN 0.375 nan 8.360 nan 0.000 0.449 237 Q N 0.111 119.886 119.800 -0.041 0.000 2.167 237 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 237 Q C 2.229 178.274 176.000 0.076 0.000 0.970 237 Q CA 1.093 56.883 55.803 -0.022 0.000 0.855 237 Q CB -0.031 28.631 28.738 -0.127 0.000 0.911 237 Q HN 0.380 nan 8.270 nan 0.000 0.438 238 Q N -0.007 119.755 119.800 -0.065 0.000 2.084 238 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 238 Q C 2.087 178.205 176.000 0.196 0.000 0.978 238 Q CA 1.353 57.087 55.803 -0.116 0.000 0.844 238 Q CB -0.183 28.286 28.738 -0.449 0.000 0.898 238 Q HN 0.369 nan 8.270 nan 0.000 0.426 239 A N 0.261 123.161 122.820 0.134 0.000 1.968 239 A HA -0.149 4.171 4.320 0.000 0.000 0.217 239 A C 1.809 179.501 177.584 0.179 0.000 1.169 239 A CA 0.705 52.827 52.037 0.141 0.000 0.638 239 A CB -0.628 18.427 19.000 0.092 0.000 0.812 239 A HN 0.404 nan 8.150 nan 0.000 0.446 240 F N -1.021 118.969 119.950 0.066 0.000 2.102 240 F HA -0.194 4.333 4.527 0.001 0.000 0.298 240 F C 2.135 177.998 175.800 0.105 0.000 1.105 240 F CA 2.092 60.130 58.000 0.064 0.000 1.239 240 F CB -0.410 38.605 39.000 0.024 0.000 0.991 240 F HN 0.371 nan 8.300 nan 0.000 0.474 241 Y N 0.691 121.126 120.300 0.224 0.000 2.181 241 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 241 Y C 2.073 178.024 175.900 0.085 0.000 1.146 241 Y CA 1.836 60.029 58.100 0.155 0.000 1.164 241 Y CB -0.569 38.044 38.460 0.256 0.000 0.982 241 Y HN 0.058 nan 8.280 nan 0.000 0.515 242 L N -1.108 120.199 121.223 0.140 0.000 2.079 242 L HA -0.262 4.078 4.340 0.000 0.000 0.210 242 L C 2.276 179.131 176.870 -0.026 0.000 1.081 242 L CA 1.832 56.689 54.840 0.028 0.000 0.752 242 L CB -1.038 41.047 42.059 0.042 0.000 0.896 242 L HN 0.198 nan 8.230 nan 0.000 0.433 243 T N 0.316 114.832 114.554 -0.063 0.000 2.737 243 T HA -0.132 4.219 4.350 0.000 0.000 0.265 243 T C 2.020 176.611 174.700 -0.181 0.000 1.038 243 T CA 1.093 63.124 62.100 -0.116 0.000 1.144 243 T CB -0.242 68.531 68.868 -0.160 0.000 0.866 243 T HN 0.184 nan 8.240 nan 0.000 0.434 244 L N 1.302 122.354 121.223 -0.284 0.000 2.043 244 L HA -0.092 4.248 4.340 0.000 0.000 0.212 244 L C 2.523 179.280 176.870 -0.187 0.000 1.075 244 L CA 1.303 55.972 54.840 -0.284 0.000 0.752 244 L CB -0.657 41.210 42.059 -0.321 0.000 0.891 244 L HN 0.288 nan 8.230 nan 0.000 0.432 245 V N -3.480 116.287 119.914 -0.246 0.000 3.647 245 V HA 0.428 4.548 4.120 0.000 0.000 0.279 245 V C 1.148 177.265 176.094 0.038 0.000 1.314 245 V CA 0.271 62.527 62.300 -0.073 0.000 1.125 245 V CB -0.345 31.293 31.823 -0.307 0.000 0.907 245 V HN 0.523 nan 8.190 nan 0.000 0.434 246 G N 0.599 109.396 108.800 -0.005 0.000 2.225 246 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 246 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 246 G C -0.237 174.679 174.900 0.027 0.000 1.060 246 G CA 0.425 45.522 45.100 -0.006 0.000 0.833 246 G HN 0.758 nan 8.290 nan 0.000 0.498 247 F N 1.997 121.899 119.950 -0.080 0.000 2.293 247 F HA 0.414 4.941 4.527 0.000 0.000 0.370 247 F C 0.715 176.490 175.800 -0.042 0.000 1.090 247 F CA -1.206 56.754 58.000 -0.068 0.000 1.133 247 F CB 0.389 39.339 39.000 -0.082 0.000 1.360 247 F HN 0.361 nan 8.300 nan 0.000 0.489 248 N N 2.175 121.053 118.700 0.297 0.000 2.424 248 N HA -0.037 4.703 4.740 0.000 0.000 0.257 248 N C 0.478 176.102 175.510 0.191 0.000 1.250 248 N CA -0.065 53.090 53.050 0.176 0.000 0.946 248 N CB 0.731 39.269 38.487 0.085 0.000 1.175 248 N HN 0.602 nan 8.380 nan 0.000 0.477 249 D N -0.630 119.829 120.400 0.098 0.000 2.219 249 D HA -0.119 4.521 4.640 0.000 0.000 0.205 249 D C 1.221 177.570 176.300 0.081 0.000 0.970 249 D CA 1.030 55.070 54.000 0.067 0.000 0.851 249 D CB 0.162 40.986 40.800 0.040 0.000 0.943 249 D HN 0.666 nan 8.370 nan 0.000 0.488 250 E N -0.345 119.907 120.200 0.085 0.000 2.023 250 E HA -0.180 4.170 4.350 0.000 0.000 0.196 250 E C 2.150 178.817 176.600 0.112 0.000 1.003 250 E CA 1.088 57.535 56.400 0.078 0.000 0.809 250 E CB -0.214 29.521 29.700 0.059 0.000 0.755 250 E HN 0.188 nan 8.360 nan 0.000 0.449 251 V N 1.419 121.423 119.914 0.150 0.000 2.343 251 V HA -0.282 3.838 4.120 0.000 0.000 0.247 251 V C 2.349 178.628 176.094 0.308 0.000 1.051 251 V CA 2.403 64.818 62.300 0.192 0.000 1.036 251 V CB -0.275 31.605 31.823 0.096 0.000 0.654 251 V HN 0.200 nan 8.190 nan 0.000 0.451 252 K N -0.427 120.190 120.400 0.361 0.000 2.057 252 K HA -0.288 4.032 4.320 0.000 0.000 0.207 252 K C 2.289 178.937 176.600 0.079 0.000 1.049 252 K CA 2.333 58.704 56.287 0.140 0.000 0.931 252 K CB -0.337 32.049 32.500 -0.190 0.000 0.714 252 K HN 0.638 nan 8.250 nan 0.000 0.440 253 Q N 0.365 120.214 119.800 0.081 0.000 2.084 253 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 253 Q C 1.977 178.036 176.000 0.098 0.000 0.978 253 Q CA 2.125 57.969 55.803 0.068 0.000 0.844 253 Q CB -0.114 28.657 28.738 0.054 0.000 0.898 253 Q HN 0.509 nan 8.270 nan 0.000 0.426 254 S N -0.137 115.642 115.700 0.131 0.000 2.400 254 S HA -0.154 4.316 4.470 0.000 0.000 0.232 254 S C 1.546 176.317 174.600 0.285 0.000 1.025 254 S CA 1.083 59.393 58.200 0.184 0.000 0.993 254 S CB -0.357 62.955 63.200 0.186 0.000 0.808 254 S HN 0.471 nan 8.310 nan 0.000 0.478 255 L N 0.811 122.158 121.223 0.207 0.000 2.627 255 L HA 0.320 4.660 4.340 0.000 0.000 0.232 255 L C 1.404 178.306 176.870 0.054 0.000 1.150 255 L CA 0.355 55.253 54.840 0.096 0.000 0.917 255 L CB -0.184 41.887 42.059 0.019 0.000 1.104 255 L HN 0.354 nan 8.230 nan 0.000 0.445 256 E N -0.795 119.454 120.200 0.082 0.000 2.624 256 E HA 0.132 4.483 4.350 0.000 0.000 0.210 256 E C -0.128 176.510 176.600 0.063 0.000 0.997 256 E CA -0.229 56.202 56.400 0.051 0.000 0.999 256 E CB 1.042 30.762 29.700 0.034 0.000 1.040 256 E HN 0.090 nan 8.360 nan 0.000 0.469 257 V N 2.545 122.517 119.914 0.098 0.000 2.585 257 V HA -0.064 4.056 4.120 0.000 0.000 0.296 257 V C 0.987 177.122 176.094 0.068 0.000 1.035 257 V CA 0.230 62.584 62.300 0.090 0.000 1.084 257 V CB 0.919 32.818 31.823 0.127 0.000 0.953 257 V HN 0.253 nan 8.190 nan 0.000 0.483 258 Q N 4.722 124.551 119.800 0.048 0.000 3.223 258 Q HA 0.184 4.524 4.340 0.000 0.000 0.299 258 Q C -0.083 175.936 176.000 0.032 0.000 1.385 258 Q CA 0.385 56.208 55.803 0.034 0.000 0.942 258 Q CB 0.075 28.828 28.738 0.025 0.000 1.748 258 Q HN 0.820 nan 8.270 nan 0.000 0.523 259 Q N -0.758 119.067 119.800 0.041 0.000 2.418 259 Q HA 0.589 4.929 4.340 0.000 0.000 0.282 259 Q C -1.389 174.618 176.000 0.012 0.000 1.044 259 Q CA -0.596 55.225 55.803 0.029 0.000 0.813 259 Q CB 1.816 30.585 28.738 0.052 0.000 1.428 259 Q HN 0.393 nan 8.270 nan 0.000 0.402 260 A N 2.592 125.364 122.820 -0.081 0.000 2.565 260 A HA 0.222 4.542 4.320 0.000 0.000 0.237 260 A C -0.829 176.745 177.584 -0.018 0.000 1.053 260 A CA 0.540 52.432 52.037 -0.242 0.000 0.755 260 A CB 0.074 18.575 19.000 -0.831 0.000 0.980 260 A HN 0.570 nan 8.150 nan 0.000 0.506 261 K N 1.035 121.554 120.400 0.200 0.000 2.397 261 K HA 0.540 4.861 4.320 0.000 0.000 0.253 261 K C -1.417 175.499 176.600 0.527 0.000 0.932 261 K CA -0.205 56.312 56.287 0.384 0.000 0.795 261 K CB 2.261 34.833 32.500 0.121 0.000 1.159 261 K HN 0.586 nan 8.250 nan 0.000 0.424 262 F N 3.513 123.699 119.950 0.392 0.000 2.493 262 F HA 0.484 5.012 4.527 0.000 0.000 0.329 262 F C -1.214 174.709 175.800 0.205 0.000 1.126 262 F CA -1.157 56.957 58.000 0.190 0.000 0.937 262 F CB 0.786 39.802 39.000 0.028 0.000 1.146 262 F HN 0.317 nan 8.300 nan 0.000 0.442 263 I N 7.253 127.461 120.570 -0.605 0.000 2.336 263 I HA 0.251 4.421 4.170 0.000 0.000 0.292 263 I C -0.842 174.782 176.117 -0.821 0.000 0.991 263 I CA -0.588 60.447 61.300 -0.441 0.000 1.227 263 I CB 1.044 38.891 38.000 -0.255 0.000 1.366 263 I HN 0.502 nan 8.210 nan 0.000 0.466 264 F N 5.996 125.702 119.950 -0.406 0.000 2.404 264 F HA 0.427 4.954 4.527 0.000 0.000 0.345 264 F C 0.625 176.393 175.800 -0.054 0.000 1.110 264 F CA -0.441 57.455 58.000 -0.175 0.000 1.130 264 F CB 0.881 40.030 39.000 0.248 0.000 1.129 264 F HN 0.551 nan 8.300 nan 0.000 0.500 265 T N 3.468 117.664 114.554 -0.596 0.000 2.762 265 T HA 0.593 4.943 4.350 0.000 0.000 0.303 265 T C 0.445 175.000 174.700 -0.241 0.000 0.977 265 T CA -0.590 61.313 62.100 -0.328 0.000 0.961 265 T CB 0.567 69.249 68.868 -0.310 0.000 0.944 265 T HN 0.811 nan 8.240 nan 0.000 0.481 266 G N 1.675 110.564 108.800 0.147 0.000 2.599 266 G HA2 0.525 4.485 3.960 0.000 0.000 0.264 266 G HA3 0.525 4.485 3.960 0.000 0.000 0.264 266 G C -0.312 174.760 174.900 0.287 0.000 1.200 266 G CA -0.467 44.902 45.100 0.448 0.000 0.896 266 G HN 0.856 nan 8.290 nan 0.000 0.536 267 T N -2.498 112.272 114.554 0.360 0.000 2.693 267 T HA 0.625 4.976 4.350 0.000 0.000 0.278 267 T C 1.435 176.248 174.700 0.188 0.000 0.994 267 T CA 0.380 62.655 62.100 0.291 0.000 1.033 267 T CB 1.087 70.098 68.868 0.238 0.000 1.342 267 T HN 0.766 nan 8.240 nan 0.000 0.538 268 T N -0.448 114.093 114.554 -0.022 0.000 3.178 268 T HA 0.415 4.765 4.350 0.000 0.000 0.184 268 T C 0.951 175.612 174.700 -0.065 0.000 0.752 268 T CA 0.789 62.830 62.100 -0.098 0.000 2.066 268 T CB -0.892 67.802 68.868 -0.289 0.000 2.261 268 T HN 0.858 nan 8.240 nan 0.000 0.422 269 T N -1.261 113.157 114.554 -0.227 0.000 2.905 269 T HA 0.705 5.055 4.350 0.000 0.000 0.283 269 T C -1.234 173.234 174.700 -0.386 0.000 1.031 269 T CA -0.960 60.735 62.100 -0.676 0.000 1.002 269 T CB 1.860 70.196 68.868 -0.886 0.000 1.200 269 T HN 0.946 nan 8.240 nan 0.000 0.560 270 W N -0.826 119.965 121.300 -0.848 0.000 2.962 270 W HA 0.736 5.396 4.660 0.000 0.000 0.405 270 W C -0.939 175.446 176.519 -0.222 0.000 1.121 270 W CA -0.950 56.163 57.345 -0.386 0.000 1.164 270 W CB 0.397 29.681 29.460 -0.294 0.000 1.489 270 W HN 0.586 nan 8.180 nan 0.000 0.599 271 E N 0.833 121.209 120.200 0.294 0.000 1.802 271 E HA 0.375 4.725 4.350 0.000 0.000 0.265 271 E C 0.439 177.314 176.600 0.459 0.000 1.168 271 E CA -0.029 56.539 56.400 0.281 0.000 1.033 271 E CB -0.000 29.853 29.700 0.255 0.000 1.095 271 E HN 0.712 nan 8.360 nan 0.000 0.436 272 G N 2.078 111.124 108.800 0.410 0.000 3.805 272 G HA2 0.243 4.203 3.960 0.000 0.000 0.290 272 G HA3 0.243 4.203 3.960 0.000 0.000 0.290 272 G C 0.766 175.706 174.900 0.068 0.000 1.077 272 G CA 0.088 45.445 45.100 0.429 0.000 0.852 272 G HN 0.766 nan 8.290 nan 0.000 0.531 273 N N -1.317 117.432 118.700 0.082 0.000 2.829 273 N HA -0.128 4.612 4.740 0.000 0.000 0.250 273 N C 0.501 175.927 175.510 -0.139 0.000 1.090 273 N CA 1.881 54.918 53.050 -0.022 0.000 0.781 273 N CB -2.145 36.330 38.487 -0.020 0.000 1.124 273 N HN 1.296 nan 8.380 nan 0.000 0.559 274 T N -2.050 112.420 114.554 -0.141 0.000 2.827 274 T HA 0.500 4.850 4.350 0.000 0.000 0.328 274 T C -0.752 173.959 174.700 0.018 0.000 1.598 274 T CA 0.847 62.867 62.100 -0.132 0.000 1.043 274 T CB 1.066 69.770 68.868 -0.274 0.000 1.447 274 T HN 0.609 nan 8.240 nan 0.000 0.491 275 D N 1.234 121.642 120.400 0.012 0.000 2.342 275 D HA 0.241 4.881 4.640 0.000 0.000 0.221 275 D C 0.426 176.757 176.300 0.051 0.000 1.101 275 D CA -0.118 53.907 54.000 0.043 0.000 0.837 275 D CB 0.069 40.868 40.800 -0.002 0.000 0.938 275 D HN 0.330 nan 8.370 nan 0.000 0.508 276 V N 1.461 121.395 119.914 0.033 0.000 2.405 276 V HA 0.141 4.261 4.120 0.000 0.000 0.264 276 V C 1.474 177.614 176.094 0.078 0.000 1.048 276 V CA -0.370 61.937 62.300 0.011 0.000 0.966 276 V CB 0.682 32.481 31.823 -0.041 0.000 1.015 276 V HN 0.082 nan 8.190 nan 0.000 0.477 277 R N 2.544 123.082 120.500 0.063 0.000 2.096 277 R HA -0.164 4.176 4.340 0.000 0.000 0.235 277 R C 2.011 178.315 176.300 0.007 0.000 1.127 277 R CA 1.432 57.588 56.100 0.094 0.000 0.968 277 R CB 0.030 30.336 30.300 0.010 0.000 0.861 277 R HN 0.754 nan 8.270 nan 0.000 0.440 278 E N 0.003 120.127 120.200 -0.127 0.000 2.160 278 E HA -0.239 4.111 4.350 0.000 0.000 0.195 278 E C 1.546 177.943 176.600 -0.338 0.000 0.991 278 E CA 1.108 57.294 56.400 -0.356 0.000 0.810 278 E CB -0.138 29.315 29.700 -0.412 0.000 0.742 278 E HN 0.392 nan 8.360 nan 0.000 0.466 279 Y N -0.496 119.593 120.300 -0.352 0.000 2.128 279 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 279 Y C 1.491 177.065 175.900 -0.543 0.000 1.154 279 Y CA 1.970 59.801 58.100 -0.449 0.000 1.149 279 Y CB -0.380 37.735 38.460 -0.576 0.000 0.976 279 Y HN 0.120 nan 8.280 nan 0.000 0.505 280 Y N -0.037 120.070 120.300 -0.320 0.000 2.200 280 Y HA -0.151 4.400 4.550 0.000 0.000 0.290 280 Y C 2.725 178.467 175.900 -0.264 0.000 1.137 280 Y CA 1.168 58.926 58.100 -0.570 0.000 1.163 280 Y CB -1.213 36.823 38.460 -0.706 0.000 0.988 280 Y HN 0.245 nan 8.280 nan 0.000 0.518 281 A N 0.162 122.936 122.820 -0.076 0.000 1.908 281 A HA -0.296 4.024 4.320 0.000 0.000 0.218 281 A C 2.114 179.707 177.584 0.015 0.000 1.181 281 A CA 2.067 54.104 52.037 0.000 0.000 0.627 281 A CB -0.786 18.163 19.000 -0.084 0.000 0.818 281 A HN 0.559 nan 8.150 nan 0.000 0.445 282 Q N -1.205 118.507 119.800 -0.147 0.000 2.119 282 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 282 Q C 2.280 178.237 176.000 -0.072 0.000 0.972 282 Q CA 1.314 57.076 55.803 -0.068 0.000 0.847 282 Q CB -0.118 28.518 28.738 -0.171 0.000 0.903 282 Q HN 0.592 nan 8.270 nan 0.000 0.433 283 Q N 0.391 120.089 119.800 -0.169 0.000 2.172 283 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 283 Q C 1.859 178.013 176.000 0.257 0.000 0.964 283 Q CA 1.216 57.028 55.803 0.016 0.000 0.855 283 Q CB 0.058 28.800 28.738 0.006 0.000 0.918 283 Q HN 0.513 nan 8.270 nan 0.000 0.444 284 Q N -0.026 119.955 119.800 0.302 0.000 2.172 284 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 284 Q C 2.222 178.282 176.000 0.101 0.000 0.964 284 Q CA 0.520 56.527 55.803 0.341 0.000 0.855 284 Q CB 0.051 29.038 28.738 0.415 0.000 0.918 284 Q HN 0.313 nan 8.270 nan 0.000 0.444 285 L N 0.746 121.991 121.223 0.036 0.000 2.079 285 L HA -0.231 4.109 4.340 0.000 0.000 0.210 285 L C 2.171 179.042 176.870 0.001 0.000 1.081 285 L CA 1.215 56.026 54.840 -0.048 0.000 0.752 285 L CB -0.409 41.642 42.059 -0.014 0.000 0.896 285 L HN 0.326 nan 8.230 nan 0.000 0.433 286 N N 0.219 118.964 118.700 0.075 0.000 2.084 286 N HA -0.188 4.552 4.740 0.000 0.000 0.190 286 N C 1.892 177.549 175.510 0.245 0.000 1.030 286 N CA 1.221 54.345 53.050 0.124 0.000 0.849 286 N CB -0.098 38.479 38.487 0.150 0.000 1.012 286 N HN 0.173 nan 8.380 nan 0.000 0.423 287 L N -0.211 121.200 121.223 0.314 0.000 2.012 287 L HA -0.172 4.168 4.340 0.000 0.000 0.210 287 L C 2.264 179.481 176.870 0.578 0.000 1.073 287 L CA 0.768 55.892 54.840 0.475 0.000 0.748 287 L CB -0.688 41.717 42.059 0.577 0.000 0.891 287 L HN 0.309 nan 8.230 nan 0.000 0.431 288 L N 0.422 121.739 121.223 0.156 0.000 2.013 288 L HA -0.243 4.097 4.340 0.000 0.000 0.212 288 L C 2.257 179.252 176.870 0.208 0.000 1.073 288 L CA 1.871 56.682 54.840 -0.049 0.000 0.753 288 L CB -0.891 40.844 42.059 -0.539 0.000 0.890 288 L HN 0.252 nan 8.230 nan 0.000 0.432 289 N N -1.061 117.696 118.700 0.094 0.000 2.289 289 N HA -0.196 4.545 4.740 0.000 0.000 0.184 289 N C 1.800 177.311 175.510 0.002 0.000 1.016 289 N CA 1.058 54.122 53.050 0.023 0.000 0.872 289 N CB -0.398 38.051 38.487 -0.063 0.000 0.973 289 N HN 0.566 nan 8.380 nan 0.000 0.433 290 H N -1.068 118.036 119.070 0.057 0.000 2.491 290 H HA -0.018 4.539 4.556 0.000 0.000 0.290 290 H C 1.248 176.466 175.328 -0.184 0.000 1.050 290 H CA 0.824 56.819 56.048 -0.090 0.000 1.309 290 H CB 0.083 29.737 29.762 -0.179 0.000 1.392 290 H HN 0.270 nan 8.280 nan 0.000 0.554 291 F N -0.256 119.775 119.950 0.134 0.000 2.374 291 F HA -0.066 4.461 4.527 0.000 0.000 0.291 291 F C 2.723 178.497 175.800 -0.044 0.000 1.084 291 F CA 1.297 59.268 58.000 -0.048 0.000 1.413 291 F CB -0.088 38.755 39.000 -0.262 0.000 1.099 291 F HN 0.088 nan 8.300 nan 0.000 0.534 292 T N -3.308 111.372 114.554 0.211 0.000 3.037 292 T HA 0.100 4.450 4.350 0.000 0.000 0.252 292 T C 0.801 175.660 174.700 0.263 0.000 1.073 292 T CA 0.095 62.308 62.100 0.189 0.000 1.091 292 T CB -0.012 68.925 68.868 0.115 0.000 0.935 292 T HN -0.142 nan 8.240 nan 0.000 0.488 293 Q N 0.491 120.361 119.800 0.117 0.000 2.230 293 Q HA 0.698 5.038 4.340 0.000 0.000 0.253 293 Q C 1.134 176.829 176.000 -0.507 0.000 0.919 293 Q CA -0.044 55.687 55.803 -0.119 0.000 0.908 293 Q CB 1.564 30.209 28.738 -0.154 0.000 1.245 293 Q HN 0.308 nan 8.270 nan 0.000 0.437 294 A N 2.525 124.770 122.820 -0.958 0.000 2.070 294 A HA -0.201 4.119 4.320 0.000 0.000 0.220 294 A C 1.574 178.783 177.584 -0.626 0.000 1.159 294 A CA 1.569 52.763 52.037 -1.405 0.000 0.656 294 A CB -0.086 18.378 19.000 -0.893 0.000 0.800 294 A HN 0.743 nan 8.150 nan 0.000 0.453 295 E N 0.338 120.305 120.200 -0.388 0.000 2.150 295 E HA 0.065 4.415 4.350 0.000 0.000 0.193 295 E C 1.449 177.920 176.600 -0.214 0.000 0.985 295 E CA 0.561 56.814 56.400 -0.245 0.000 0.814 295 E CB -0.463 29.110 29.700 -0.210 0.000 0.752 295 E HN 0.566 nan 8.360 nan 0.000 0.466 296 G N 0.589 109.248 108.800 -0.234 0.000 2.630 296 G HA2 -0.097 3.863 3.960 0.000 0.000 0.236 296 G HA3 -0.097 3.863 3.960 0.000 0.000 0.236 296 G C 0.025 174.942 174.900 0.028 0.000 1.248 296 G CA -0.315 44.684 45.100 -0.169 0.000 0.844 296 G HN -0.007 nan 8.290 nan 0.000 0.588 297 D N 0.162 120.702 120.400 0.234 0.000 2.323 297 D HA -0.018 4.622 4.640 0.000 0.000 0.209 297 D C 1.913 178.157 176.300 -0.093 0.000 0.973 297 D CA 0.677 54.714 54.000 0.062 0.000 0.874 297 D CB 0.312 41.112 40.800 -0.000 0.000 0.930 297 D HN 0.288 nan 8.370 nan 0.000 0.521 298 L N 0.143 121.255 121.223 -0.185 0.000 3.066 298 L HA 0.240 4.580 4.340 0.000 0.000 0.265 298 L C 0.205 176.996 176.870 -0.133 0.000 1.232 298 L CA -0.692 53.909 54.840 -0.397 0.000 1.031 298 L CB -0.018 41.417 42.059 -1.040 0.000 1.379 298 L HN -0.197 nan 8.230 nan 0.000 0.563 299 F N 2.970 122.837 119.950 -0.139 0.000 2.549 299 F HA -0.105 4.423 4.527 0.000 0.000 0.400 299 F C 1.372 177.144 175.800 -0.046 0.000 1.011 299 F CA -0.153 57.800 58.000 -0.078 0.000 1.148 299 F CB 0.460 39.435 39.000 -0.042 0.000 0.993 299 F HN 0.155 nan 8.300 nan 0.000 0.540 300 I N 3.093 123.343 120.570 -0.533 0.000 3.226 300 I HA 0.439 4.609 4.170 0.000 0.000 0.277 300 I C 1.014 176.683 176.117 -0.747 0.000 1.243 300 I CA 0.555 61.486 61.300 -0.614 0.000 1.459 300 I CB -0.778 36.742 38.000 -0.801 0.000 1.093 300 I HN 0.784 nan 8.210 nan 0.000 0.453 301 G N 1.170 109.131 108.800 -1.398 0.000 2.465 301 G HA2 -0.142 3.819 3.960 0.000 0.000 0.681 301 G HA3 -0.142 3.819 3.960 0.000 0.000 0.681 301 G C -0.610 174.099 174.900 -0.319 0.000 1.340 301 G CA -0.155 44.427 45.100 -0.865 0.000 0.884 301 G HN 0.031 nan 8.290 nan 0.000 0.650 302 D N -0.101 120.381 120.400 0.137 0.000 2.219 302 D HA -0.064 4.576 4.640 0.000 0.000 0.205 302 D C 2.163 178.563 176.300 0.166 0.000 0.970 302 D CA 1.594 55.742 54.000 0.247 0.000 0.851 302 D CB -0.078 40.894 40.800 0.286 0.000 0.943 302 D HN 0.683 nan 8.370 nan 0.000 0.488 303 H N -1.590 117.541 119.070 0.101 0.000 2.556 303 H HA -0.042 4.514 4.556 0.000 0.000 0.268 303 H C -0.145 175.160 175.328 -0.039 0.000 0.996 303 H CA 0.058 56.113 56.048 0.012 0.000 1.157 303 H CB -0.845 28.882 29.762 -0.059 0.000 1.355 303 H HN 0.135 nan 8.280 nan 0.000 0.597 304 Y N 2.371 122.519 120.300 -0.254 0.000 2.336 304 Y HA 0.157 4.707 4.550 0.000 0.000 0.335 304 Y C 0.888 176.815 175.900 0.045 0.000 1.046 304 Y CA -0.421 57.620 58.100 -0.099 0.000 1.198 304 Y CB 1.030 39.404 38.460 -0.143 0.000 1.182 304 Y HN 0.012 nan 8.280 nan 0.000 0.502 305 K N 4.569 125.112 120.400 0.239 0.000 2.322 305 K HA 0.240 4.560 4.320 0.000 0.000 0.283 305 K C -0.970 175.827 176.600 0.330 0.000 1.042 305 K CA -0.430 55.982 56.287 0.209 0.000 0.958 305 K CB 0.329 32.938 32.500 0.181 0.000 0.984 305 K HN 0.522 nan 8.250 nan 0.000 0.473 306 I N 5.434 126.119 120.570 0.192 0.000 2.353 306 I HA 0.223 4.393 4.170 0.000 0.000 0.293 306 I C -0.405 175.796 176.117 0.141 0.000 0.992 306 I CA -0.509 60.974 61.300 0.305 0.000 1.268 306 I CB 0.418 38.570 38.000 0.254 0.000 1.387 306 I HN 0.579 nan 8.210 nan 0.000 0.478 307 Y N 5.061 125.498 120.300 0.228 0.000 2.485 307 Y HA 0.465 5.015 4.550 0.000 0.000 0.345 307 Y C -0.446 175.597 175.900 0.240 0.000 0.998 307 Y CA -0.910 57.287 58.100 0.162 0.000 1.059 307 Y CB 2.519 41.015 38.460 0.059 0.000 1.234 307 Y HN 0.418 nan 8.280 nan 0.000 0.461 308 F N 3.513 123.588 119.950 0.207 0.000 2.402 308 F HA 0.529 5.056 4.527 0.000 0.000 0.355 308 F C -0.790 175.088 175.800 0.130 0.000 1.123 308 F CA -1.368 56.741 58.000 0.182 0.000 1.021 308 F CB 0.974 40.048 39.000 0.124 0.000 1.160 308 F HN 0.262 nan 8.300 nan 0.000 0.451 309 K N 5.121 125.250 120.400 -0.452 0.000 2.414 309 K HA 0.527 4.847 4.320 0.000 0.000 0.251 309 K C -0.081 176.067 176.600 -0.754 0.000 1.037 309 K CA -0.368 55.605 56.287 -0.522 0.000 0.980 309 K CB 0.735 33.065 32.500 -0.284 0.000 1.280 309 K HN 0.758 nan 8.250 nan 0.000 0.451 310 G N 2.582 110.811 108.800 -0.951 0.000 2.527 310 G HA2 0.028 3.988 3.960 0.000 0.000 0.248 310 G HA3 0.028 3.988 3.960 0.000 0.000 0.248 310 G C -0.641 174.173 174.900 -0.143 0.000 1.231 310 G CA -0.359 44.402 45.100 -0.564 0.000 0.838 310 G HN 0.736 nan 8.290 nan 0.000 0.570 311 H N 3.180 122.215 119.070 -0.058 0.000 3.094 311 H HA 0.002 4.558 4.556 0.000 0.000 0.320 311 H C -1.084 174.231 175.328 -0.021 0.000 1.000 311 H CA -1.081 54.958 56.048 -0.015 0.000 1.413 311 H CB 1.651 31.438 29.762 0.041 0.000 1.405 311 H HN 0.190 nan 8.280 nan 0.000 0.586 312 P HA -0.134 nan 4.420 nan 0.000 0.218 312 P C 0.822 178.209 177.300 0.144 0.000 1.146 312 P CA 1.227 64.348 63.100 0.035 0.000 0.813 312 P CB 0.339 32.003 31.700 -0.059 0.000 0.778 313 R N -0.791 119.927 120.500 0.363 0.000 2.427 313 R HA 0.263 4.604 4.340 0.000 0.000 0.262 313 R C 2.156 178.498 176.300 0.070 0.000 0.943 313 R CA 0.320 56.525 56.100 0.174 0.000 1.081 313 R CB -1.216 29.166 30.300 0.136 0.000 1.166 313 R HN 0.138 nan 8.270 nan 0.000 0.534 314 G N 0.043 108.921 108.800 0.130 0.000 2.440 314 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 314 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 314 G C 0.933 175.883 174.900 0.083 0.000 1.154 314 G CA 0.718 45.879 45.100 0.103 0.000 0.767 314 G HN 0.559 nan 8.290 nan 0.000 0.552 315 G N 0.796 109.646 108.800 0.082 0.000 2.550 315 G HA2 -0.338 3.622 3.960 0.000 0.000 0.277 315 G HA3 -0.338 3.622 3.960 0.000 0.000 0.277 315 G C 1.135 176.084 174.900 0.083 0.000 1.190 315 G CA 1.076 46.214 45.100 0.063 0.000 0.971 315 G HN 0.838 nan 8.290 nan 0.000 0.559 316 E N 1.135 121.374 120.200 0.066 0.000 2.338 316 E HA -0.010 4.340 4.350 0.000 0.000 0.197 316 E C 2.607 179.274 176.600 0.111 0.000 1.007 316 E CA 1.584 58.032 56.400 0.079 0.000 0.849 316 E CB -0.258 29.476 29.700 0.057 0.000 0.774 316 E HN 0.741 nan 8.360 nan 0.000 0.506 317 I N 1.190 121.822 120.570 0.104 0.000 2.286 317 I HA -0.275 3.895 4.170 0.000 0.000 0.248 317 I C 1.886 178.119 176.117 0.193 0.000 1.115 317 I CA 1.155 62.533 61.300 0.130 0.000 1.392 317 I CB -0.335 37.730 38.000 0.108 0.000 1.065 317 I HN 0.075 nan 8.210 nan 0.000 0.418 318 N N 0.863 119.698 118.700 0.224 0.000 2.106 318 N HA -0.175 4.566 4.740 0.000 0.000 0.188 318 N C 1.440 177.059 175.510 0.182 0.000 1.029 318 N CA 1.334 54.579 53.050 0.325 0.000 0.848 318 N CB -0.521 38.188 38.487 0.371 0.000 1.007 318 N HN 0.293 nan 8.380 nan 0.000 0.423 319 D N -0.017 120.468 120.400 0.142 0.000 2.116 319 D HA -0.196 4.444 4.640 0.000 0.000 0.193 319 D C 1.835 178.165 176.300 0.050 0.000 0.998 319 D CA 0.921 54.972 54.000 0.085 0.000 0.836 319 D CB -0.496 40.353 40.800 0.082 0.000 0.951 319 D HN 0.336 nan 8.370 nan 0.000 0.449 320 Y N 1.210 121.497 120.300 -0.022 0.000 2.181 320 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 320 Y C 2.321 178.155 175.900 -0.109 0.000 1.146 320 Y CA 1.205 59.275 58.100 -0.050 0.000 1.164 320 Y CB -0.231 38.210 38.460 -0.032 0.000 0.982 320 Y HN -0.084 nan 8.280 nan 0.000 0.515 321 I N -0.592 119.958 120.570 -0.033 0.000 2.142 321 I HA -0.351 3.819 4.170 0.000 0.000 0.240 321 I C 2.322 178.195 176.117 -0.406 0.000 1.078 321 I CA 1.311 62.435 61.300 -0.293 0.000 1.343 321 I CB -0.521 37.127 38.000 -0.586 0.000 1.046 321 I HN 0.235 nan 8.210 nan 0.000 0.405 322 L N 0.369 121.387 121.223 -0.342 0.000 1.970 322 L HA -0.274 4.066 4.340 0.000 0.000 0.212 322 L C 2.179 178.940 176.870 -0.183 0.000 1.071 322 L CA 2.060 56.771 54.840 -0.215 0.000 0.751 322 L CB -0.745 41.278 42.059 -0.060 0.000 0.889 322 L HN 0.332 nan 8.230 nan 0.000 0.432 323 N N -0.535 118.055 118.700 -0.184 0.000 2.573 323 N HA -0.126 4.614 4.740 0.000 0.000 0.187 323 N C 1.297 176.657 175.510 -0.250 0.000 1.107 323 N CA 0.584 53.524 53.050 -0.184 0.000 0.918 323 N CB 0.185 38.579 38.487 -0.155 0.000 0.966 323 N HN 0.286 nan 8.380 nan 0.000 0.448 324 N N -0.795 117.707 118.700 -0.329 0.000 2.257 324 N HA 0.135 4.875 4.740 0.000 0.000 0.200 324 N C -0.614 174.761 175.510 -0.224 0.000 1.163 324 N CA 0.015 52.866 53.050 -0.331 0.000 0.891 324 N CB 0.645 38.799 38.487 -0.555 0.000 1.067 324 N HN 0.091 nan 8.380 nan 0.000 0.497 325 A N 1.497 124.188 122.820 -0.216 0.000 2.328 325 A HA 0.551 4.871 4.320 0.000 0.000 0.284 325 A C 0.509 178.023 177.584 -0.117 0.000 1.160 325 A CA -0.431 51.508 52.037 -0.163 0.000 0.818 325 A CB 0.148 19.031 19.000 -0.194 0.000 1.087 325 A HN 0.231 nan 8.150 nan 0.000 0.504 326 K N 3.386 123.736 120.400 -0.083 0.000 2.249 326 K HA 0.425 4.745 4.320 0.000 0.000 0.280 326 K C 0.661 177.236 176.600 -0.043 0.000 1.033 326 K CA -0.066 56.185 56.287 -0.060 0.000 0.946 326 K CB -0.105 32.367 32.500 -0.046 0.000 1.005 326 K HN 1.933 nan 8.250 nan 0.000 0.469 327 N N 0.892 119.568 118.700 -0.041 0.000 2.691 327 N HA -0.214 4.526 4.740 0.000 0.000 0.277 327 N C -0.225 175.262 175.510 -0.038 0.000 1.029 327 N CA 1.462 54.490 53.050 -0.036 0.000 0.798 327 N CB -1.799 36.674 38.487 -0.024 0.000 0.922 327 N HN 1.017 nan 8.380 nan 0.000 0.562 328 I N -3.395 117.148 120.570 -0.045 0.000 2.646 328 I HA 0.559 4.729 4.170 0.000 0.000 0.299 328 I C -0.275 175.804 176.117 -0.063 0.000 1.036 328 I CA -0.917 60.361 61.300 -0.037 0.000 1.074 328 I CB 2.270 40.278 38.000 0.014 0.000 1.258 328 I HN -0.022 nan 8.210 nan 0.000 0.430 329 T N 4.335 118.796 114.554 -0.155 0.000 2.728 329 T HA 0.168 4.519 4.350 0.000 0.000 0.296 329 T C 0.123 174.851 174.700 0.046 0.000 0.940 329 T CA -0.224 61.781 62.100 -0.158 0.000 1.013 329 T CB -0.053 68.527 68.868 -0.480 0.000 0.912 329 T HN 0.628 nan 8.240 nan 0.000 0.484 330 N N 3.608 122.364 118.700 0.094 0.000 2.492 330 N HA 0.143 4.883 4.740 0.000 0.000 0.262 330 N C -0.703 174.865 175.510 0.096 0.000 1.202 330 N CA -0.086 53.055 53.050 0.153 0.000 0.926 330 N CB 0.461 39.030 38.487 0.136 0.000 1.078 330 N HN 0.516 nan 8.380 nan 0.000 0.454 331 I N 4.867 125.462 120.570 0.041 0.000 2.354 331 I HA 0.273 4.443 4.170 0.000 0.000 0.286 331 I C -2.143 173.892 176.117 -0.136 0.000 1.007 331 I CA -2.220 59.038 61.300 -0.071 0.000 1.167 331 I CB 1.790 39.697 38.000 -0.154 0.000 1.320 331 I HN 0.360 nan 8.210 nan 0.000 0.458 332 P HA -0.123 nan 4.420 nan 0.000 0.261 332 P C 0.584 177.788 177.300 -0.160 0.000 1.165 332 P CA 0.322 63.351 63.100 -0.117 0.000 0.759 332 P CB 0.762 32.385 31.700 -0.128 0.000 0.772 333 A N 4.454 127.205 122.820 -0.115 0.000 2.019 333 A HA -0.231 4.089 4.320 0.000 0.000 0.219 333 A C 1.758 179.260 177.584 -0.137 0.000 1.164 333 A CA 1.861 53.821 52.037 -0.128 0.000 0.644 333 A CB -1.136 17.834 19.000 -0.051 0.000 0.805 333 A HN 0.678 nan 8.150 nan 0.000 0.449 334 N N 0.322 118.943 118.700 -0.132 0.000 2.309 334 N HA -0.042 4.698 4.740 0.000 0.000 0.182 334 N C 0.484 175.878 175.510 -0.194 0.000 1.018 334 N CA 0.679 53.638 53.050 -0.152 0.000 0.876 334 N CB -0.747 37.657 38.487 -0.138 0.000 0.972 334 N HN 0.507 nan 8.380 nan 0.000 0.434 335 I N 1.964 122.387 120.570 -0.245 0.000 2.505 335 I HA -0.014 4.157 4.170 0.000 0.000 0.287 335 I C 0.472 176.412 176.117 -0.296 0.000 1.104 335 I CA -0.359 60.746 61.300 -0.325 0.000 1.387 335 I CB 0.206 37.899 38.000 -0.510 0.000 1.404 335 I HN 0.242 nan 8.210 nan 0.000 0.528 336 S N 5.326 120.900 115.700 -0.209 0.000 2.632 336 S HA 0.308 4.778 4.470 0.000 0.000 0.271 336 S C 0.794 175.275 174.600 -0.198 0.000 1.260 336 S CA -0.602 57.518 58.200 -0.134 0.000 1.010 336 S CB 0.977 64.169 63.200 -0.014 0.000 0.965 336 S HN 0.473 nan 8.310 nan 0.000 0.534 337 F N 1.038 120.879 119.950 -0.182 0.000 2.269 337 F HA -0.017 4.510 4.527 0.000 0.000 0.301 337 F C 2.342 178.052 175.800 -0.149 0.000 1.082 337 F CA 1.571 59.448 58.000 -0.205 0.000 1.360 337 F CB -0.448 38.390 39.000 -0.271 0.000 1.041 337 F HN 0.659 nan 8.300 nan 0.000 0.512 338 E N -0.468 119.799 120.200 0.113 0.000 2.106 338 E HA -0.153 4.197 4.350 0.000 0.000 0.192 338 E C 2.327 179.026 176.600 0.165 0.000 0.984 338 E CA 1.004 57.502 56.400 0.163 0.000 0.806 338 E CB -0.493 29.359 29.700 0.254 0.000 0.750 338 E HN 0.150 nan 8.360 nan 0.000 0.458 339 V N 0.831 120.807 119.914 0.103 0.000 2.490 339 V HA -0.215 3.906 4.120 0.000 0.000 0.250 339 V C 1.993 178.147 176.094 0.100 0.000 1.061 339 V CA 1.357 63.730 62.300 0.123 0.000 1.064 339 V CB -0.231 31.635 31.823 0.073 0.000 0.670 339 V HN 0.289 nan 8.190 nan 0.000 0.461 340 L N -1.531 119.670 121.223 -0.036 0.000 2.093 340 L HA -0.190 4.151 4.340 0.000 0.000 0.208 340 L C 2.450 179.261 176.870 -0.098 0.000 1.085 340 L CA 1.622 56.414 54.840 -0.080 0.000 0.755 340 L CB -0.359 41.528 42.059 -0.288 0.000 0.904 340 L HN 0.321 nan 8.230 nan 0.000 0.435 341 M N -1.459 118.050 119.600 -0.152 0.000 2.123 341 M HA -0.172 4.308 4.480 0.000 0.000 0.263 341 M C 2.384 178.679 176.300 -0.007 0.000 1.069 341 M CA 1.410 56.527 55.300 -0.306 0.000 1.133 341 M CB -0.215 31.845 32.600 -0.901 0.000 1.356 341 M HN 0.205 nan 8.290 nan 0.000 0.415 342 M N 0.097 119.851 119.600 0.256 0.000 2.144 342 M HA -0.146 4.334 4.480 0.000 0.000 0.260 342 M C 2.162 178.488 176.300 0.045 0.000 1.067 342 M CA 2.027 57.529 55.300 0.336 0.000 1.095 342 M CB -1.588 31.215 32.600 0.337 0.000 1.365 342 M HN 0.401 nan 8.290 nan 0.000 0.406 343 T N -3.525 110.962 114.554 -0.111 0.000 3.107 343 T HA 0.358 4.708 4.350 0.000 0.000 0.249 343 T C 1.307 175.846 174.700 -0.268 0.000 1.096 343 T CA 0.628 62.421 62.100 -0.513 0.000 1.012 343 T CB -0.167 68.350 68.868 -0.585 0.000 0.977 343 T HN 0.594 nan 8.240 nan 0.000 0.527 344 G N 1.355 110.104 108.800 -0.085 0.000 2.160 344 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 344 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 344 G C 0.355 175.217 174.900 -0.063 0.000 1.008 344 G CA 0.367 45.448 45.100 -0.032 0.000 0.724 344 G HN 0.590 nan 8.290 nan 0.000 0.514 345 L N -0.510 120.657 121.223 -0.094 0.000 2.910 345 L HA 0.395 4.735 4.340 0.000 0.000 0.252 345 L C 0.887 177.683 176.870 -0.122 0.000 1.195 345 L CA -0.750 54.037 54.840 -0.088 0.000 1.003 345 L CB 0.329 42.349 42.059 -0.065 0.000 1.328 345 L HN 0.207 nan 8.230 nan 0.000 0.540 346 L N 1.980 123.120 121.223 -0.137 0.000 2.462 346 L HA 0.219 4.559 4.340 0.000 0.000 0.272 346 L C -1.775 175.012 176.870 -0.138 0.000 1.166 346 L CA -1.179 53.565 54.840 -0.160 0.000 0.880 346 L CB 0.022 41.988 42.059 -0.155 0.000 1.142 346 L HN -0.113 nan 8.230 nan 0.000 0.473 347 P HA 0.030 nan 4.420 nan 0.000 0.272 347 P C 0.216 177.495 177.300 -0.034 0.000 1.248 347 P CA -0.159 62.858 63.100 -0.138 0.000 0.799 347 P CB 0.510 32.074 31.700 -0.227 0.000 0.997 348 D N -0.262 120.173 120.400 0.058 0.000 2.149 348 D HA -0.058 4.582 4.640 0.000 0.000 0.201 348 D C 0.224 176.622 176.300 0.162 0.000 0.972 348 D CA 1.437 55.515 54.000 0.131 0.000 0.835 348 D CB 0.227 41.151 40.800 0.208 0.000 0.966 348 D HN 0.259 nan 8.370 nan 0.000 0.476 349 K N 0.832 121.344 120.400 0.186 0.000 2.422 349 K HA 0.494 4.815 4.320 0.000 0.000 0.251 349 K C -0.733 175.812 176.600 -0.091 0.000 0.933 349 K CA -0.769 55.599 56.287 0.134 0.000 0.798 349 K CB 3.185 35.847 32.500 0.271 0.000 1.238 349 K HN -0.226 nan 8.250 nan 0.000 0.428 350 V N 0.663 120.504 119.914 -0.120 0.000 2.540 350 V HA 0.866 4.986 4.120 0.000 0.000 0.302 350 V C 0.264 176.297 176.094 -0.101 0.000 1.035 350 V CA -0.798 61.321 62.300 -0.301 0.000 0.873 350 V CB 1.852 33.484 31.823 -0.318 0.000 0.992 350 V HN 0.905 nan 8.190 nan 0.000 0.428 351 G N 1.232 109.837 108.800 -0.325 0.000 2.677 351 G HA2 0.857 4.817 3.960 0.000 0.000 0.291 351 G HA3 0.857 4.817 3.960 0.000 0.000 0.291 351 G C -0.392 174.216 174.900 -0.486 0.000 1.435 351 G CA 0.345 45.374 45.100 -0.119 0.000 0.826 351 G HN 1.442 nan 8.290 nan 0.000 0.491 352 G N -1.704 106.895 108.800 -0.335 0.000 2.247 352 G HA2 0.389 4.350 3.960 0.000 0.000 0.229 352 G HA3 0.389 4.350 3.960 0.000 0.000 0.229 352 G C -0.845 173.853 174.900 -0.337 0.000 1.345 352 G CA 0.051 44.743 45.100 -0.679 0.000 1.100 352 G HN 1.520 nan 8.290 nan 0.000 0.473 353 V N 2.165 121.837 119.914 -0.403 0.000 2.585 353 V HA 0.471 4.591 4.120 0.000 0.000 0.296 353 V C 1.485 177.415 176.094 -0.274 0.000 1.035 353 V CA 0.372 62.523 62.300 -0.249 0.000 1.084 353 V CB 0.504 32.254 31.823 -0.122 0.000 0.953 353 V HN 1.828 nan 8.190 nan 0.000 0.483 354 A N 4.569 127.090 122.820 -0.499 0.000 2.547 354 A HA 0.482 4.802 4.320 0.000 0.000 0.233 354 A C 0.477 177.935 177.584 -0.210 0.000 1.067 354 A CA 0.670 52.331 52.037 -0.627 0.000 0.763 354 A CB 0.329 18.325 19.000 -1.674 0.000 1.007 354 A HN 1.107 nan 8.150 nan 0.000 0.506 355 S N -0.889 114.819 115.700 0.013 0.000 2.580 355 S HA 0.349 4.819 4.470 0.000 0.000 0.281 355 S C 0.835 175.275 174.600 -0.267 0.000 1.129 355 S CA 0.199 58.390 58.200 -0.015 0.000 0.862 355 S CB 0.690 63.841 63.200 -0.081 0.000 1.090 355 S HN 1.953 nan 8.310 nan 0.000 0.451 356 S N 3.274 118.562 115.700 -0.686 0.000 2.462 356 S HA -0.178 4.292 4.470 0.000 0.000 0.243 356 S C 1.985 176.289 174.600 -0.494 0.000 1.003 356 S CA 1.816 59.303 58.200 -1.189 0.000 0.970 356 S CB -1.142 61.631 63.200 -0.712 0.000 0.762 356 S HN 1.180 nan 8.310 nan 0.000 0.510 357 L N -1.265 119.753 121.223 -0.342 0.000 2.189 357 L HA -0.013 4.327 4.340 0.000 0.000 0.214 357 L C 2.183 178.821 176.870 -0.387 0.000 1.097 357 L CA 1.565 56.197 54.840 -0.346 0.000 0.764 357 L CB -1.643 40.103 42.059 -0.521 0.000 0.900 357 L HN 0.154 nan 8.230 nan 0.000 0.436 358 Y N -0.750 119.344 120.300 -0.344 0.000 2.352 358 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 358 Y C 2.367 178.212 175.900 -0.091 0.000 1.136 358 Y CA 1.643 59.604 58.100 -0.233 0.000 1.227 358 Y CB -0.587 37.794 38.460 -0.131 0.000 0.991 358 Y HN 0.306 nan 8.280 nan 0.000 0.545 359 F N 0.080 120.007 119.950 -0.039 0.000 2.202 359 F HA -0.235 4.292 4.527 0.000 0.000 0.301 359 F C 1.985 177.757 175.800 -0.046 0.000 1.082 359 F CA 1.730 59.724 58.000 -0.009 0.000 1.313 359 F CB -0.296 38.682 39.000 -0.036 0.000 1.024 359 F HN -0.196 nan 8.300 nan 0.000 0.495 360 S N 0.635 116.206 115.700 -0.214 0.000 2.575 360 S HA 0.251 4.721 4.470 0.000 0.000 0.215 360 S C 0.594 175.038 174.600 -0.260 0.000 0.966 360 S CA -0.312 57.727 58.200 -0.269 0.000 0.911 360 S CB -0.278 62.908 63.200 -0.024 0.000 0.780 360 S HN 0.121 nan 8.310 nan 0.000 0.514 361 L N 2.726 123.806 121.223 -0.238 0.000 2.397 361 L HA 0.297 4.637 4.340 0.000 0.000 0.271 361 L C -2.463 174.309 176.870 -0.164 0.000 1.148 361 L CA -2.110 52.597 54.840 -0.221 0.000 0.825 361 L CB -0.140 41.787 42.059 -0.220 0.000 1.117 361 L HN -0.111 nan 8.230 nan 0.000 0.456 362 P HA 0.004 nan 4.420 nan 0.000 0.268 362 P C 0.210 177.480 177.300 -0.051 0.000 1.204 362 P CA -0.303 62.743 63.100 -0.090 0.000 0.768 362 P CB 0.512 32.163 31.700 -0.081 0.000 0.842 363 K N 4.845 125.227 120.400 -0.030 0.000 2.152 363 K HA -0.217 4.104 4.320 0.000 0.000 0.206 363 K C 1.285 177.889 176.600 0.006 0.000 1.048 363 K CA 1.541 57.824 56.287 -0.007 0.000 0.933 363 K CB -0.269 32.232 32.500 0.001 0.000 0.721 363 K HN 0.462 nan 8.250 nan 0.000 0.447 364 E N 1.939 122.144 120.200 0.008 0.000 2.265 364 E HA -0.186 4.165 4.350 0.000 0.000 0.196 364 E C 1.159 177.779 176.600 0.034 0.000 0.996 364 E CA 1.174 57.588 56.400 0.024 0.000 0.832 364 E CB -0.105 29.611 29.700 0.027 0.000 0.756 364 E HN 0.464 nan 8.360 nan 0.000 0.491 365 K N 0.344 120.754 120.400 0.016 0.000 2.426 365 K HA 0.231 4.551 4.320 0.000 0.000 0.193 365 K C 0.569 177.189 176.600 0.033 0.000 1.028 365 K CA 0.049 56.348 56.287 0.020 0.000 1.047 365 K CB 0.331 32.816 32.500 -0.024 0.000 0.821 365 K HN 0.154 nan 8.250 nan 0.000 0.513 366 I N 1.470 122.064 120.570 0.040 0.000 2.325 366 I HA -0.037 4.133 4.170 0.000 0.000 0.291 366 I C 1.235 177.384 176.117 0.054 0.000 1.019 366 I CA -0.307 61.041 61.300 0.080 0.000 1.302 366 I CB 1.667 39.722 38.000 0.092 0.000 1.401 366 I HN 0.084 nan 8.210 nan 0.000 0.485 367 S N 5.032 120.796 115.700 0.107 0.000 2.356 367 S HA 0.216 4.686 4.470 0.000 0.000 0.179 367 S C 0.219 174.720 174.600 -0.164 0.000 0.940 367 S CA 0.077 58.318 58.200 0.068 0.000 0.955 367 S CB -0.018 63.397 63.200 0.357 0.000 0.861 367 S HN 0.618 nan 8.310 nan 0.000 0.527 368 H N -0.360 118.907 119.070 0.329 0.000 2.768 368 H HA 0.694 5.250 4.556 0.000 0.000 0.371 368 H C -1.241 174.156 175.328 0.115 0.000 1.151 368 H CA -0.637 55.547 56.048 0.226 0.000 1.165 368 H CB 1.608 31.515 29.762 0.241 0.000 1.722 368 H HN 0.304 nan 8.280 nan 0.000 0.543 369 I N 3.425 124.031 120.570 0.059 0.000 2.389 369 I HA 0.305 4.475 4.170 0.000 0.000 0.288 369 I C -0.612 175.482 176.117 -0.039 0.000 0.999 369 I CA -0.403 60.756 61.300 -0.235 0.000 1.129 369 I CB 1.275 38.989 38.000 -0.477 0.000 1.288 369 I HN 0.351 nan 8.210 nan 0.000 0.444 370 I N 6.316 126.815 120.570 -0.119 0.000 2.330 370 I HA 0.320 4.490 4.170 0.000 0.000 0.289 370 I C -0.673 175.320 176.117 -0.206 0.000 1.001 370 I CA -0.295 60.990 61.300 -0.025 0.000 1.193 370 I CB 0.822 38.846 38.000 0.040 0.000 1.345 370 I HN 0.328 nan 8.210 nan 0.000 0.461 371 F N 4.345 124.280 119.950 -0.025 0.000 2.411 371 F HA 0.347 4.874 4.527 0.000 0.000 0.350 371 F C 1.157 176.838 175.800 -0.199 0.000 1.114 371 F CA -0.480 57.500 58.000 -0.033 0.000 1.135 371 F CB 1.438 40.513 39.000 0.126 0.000 1.120 371 F HN 0.421 nan 8.300 nan 0.000 0.495 372 T N -0.688 113.651 114.554 -0.359 0.000 2.862 372 T HA 0.362 4.712 4.350 0.000 0.000 0.276 372 T C 0.076 174.550 174.700 -0.377 0.000 0.974 372 T CA -0.947 60.507 62.100 -1.077 0.000 0.966 372 T CB 1.499 69.151 68.868 -2.026 0.000 1.072 372 T HN 0.433 nan 8.240 nan 0.000 0.538 373 S N 1.405 116.873 115.700 -0.386 0.000 2.513 373 S HA 0.535 5.005 4.470 0.000 0.000 0.276 373 S C -0.224 174.546 174.600 0.284 0.000 1.254 373 S CA -0.693 57.725 58.200 0.364 0.000 1.053 373 S CB -0.706 62.930 63.200 0.727 0.000 0.958 373 S HN 0.936 nan 8.310 nan 0.000 0.491 374 N N 2.535 121.397 118.700 0.271 0.000 3.316 374 N HA 0.382 5.122 4.740 0.000 0.000 0.300 374 N C 0.215 175.821 175.510 0.160 0.000 1.567 374 N CA -0.936 52.231 53.050 0.195 0.000 0.821 374 N CB 0.278 38.858 38.487 0.156 0.000 1.748 374 N HN 0.254 nan 8.380 nan 0.000 0.603 375 K N -0.771 119.697 120.400 0.115 0.000 2.152 375 K HA -0.149 4.172 4.320 0.000 0.000 0.206 375 K C 1.034 177.674 176.600 0.067 0.000 1.048 375 K CA 1.827 58.164 56.287 0.083 0.000 0.933 375 K CB -0.160 32.378 32.500 0.064 0.000 0.721 375 K HN 0.506 nan 8.250 nan 0.000 0.447 376 Q N -0.581 119.263 119.800 0.072 0.000 2.250 376 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 376 Q C -0.015 176.003 176.000 0.028 0.000 0.941 376 Q CA 0.392 56.221 55.803 0.043 0.000 0.872 376 Q CB 0.773 29.538 28.738 0.045 0.000 0.965 376 Q HN -0.064 nan 8.270 nan 0.000 0.480 377 V N 1.202 121.167 119.914 0.084 0.000 2.376 377 V HA 0.292 4.412 4.120 0.000 0.000 0.287 377 V C -0.130 176.048 176.094 0.141 0.000 1.015 377 V CA -0.478 61.871 62.300 0.082 0.000 0.834 377 V CB 1.620 33.552 31.823 0.182 0.000 1.001 377 V HN 0.119 nan 8.190 nan 0.000 0.428 378 K N 2.434 122.776 120.400 -0.097 0.000 2.501 378 K HA 0.373 4.694 4.320 0.000 0.000 0.204 378 K C 0.162 176.246 176.600 -0.861 0.000 1.067 378 K CA 0.073 56.255 56.287 -0.175 0.000 1.060 378 K CB 1.176 33.661 32.500 -0.025 0.000 0.873 378 K HN 0.799 nan 8.250 nan 0.000 0.540 379 S N -1.523 113.428 115.700 -1.248 0.000 2.615 379 S HA 0.193 4.663 4.470 0.000 0.000 0.268 379 S C 0.200 174.377 174.600 -0.705 0.000 1.146 379 S CA -1.003 56.484 58.200 -1.187 0.000 0.818 379 S CB 1.516 64.413 63.200 -0.506 0.000 1.111 379 S HN 0.045 nan 8.310 nan 0.000 0.465 380 K N 0.789 120.999 120.400 -0.318 0.000 2.103 380 K HA -0.158 4.162 4.320 0.000 0.000 0.207 380 K C 1.878 178.376 176.600 -0.170 0.000 1.048 380 K CA 1.984 58.212 56.287 -0.099 0.000 0.930 380 K CB -0.431 32.064 32.500 -0.009 0.000 0.716 380 K HN 0.706 nan 8.250 nan 0.000 0.444 381 E N 0.457 120.548 120.200 -0.181 0.000 2.049 381 E HA -0.263 4.087 4.350 0.000 0.000 0.198 381 E C 1.386 177.869 176.600 -0.195 0.000 1.007 381 E CA 2.044 58.345 56.400 -0.164 0.000 0.809 381 E CB -0.071 29.544 29.700 -0.142 0.000 0.749 381 E HN 0.357 nan 8.360 nan 0.000 0.450 382 D N 0.104 120.369 120.400 -0.226 0.000 2.117 382 D HA -0.152 4.488 4.640 0.000 0.000 0.197 382 D C 1.850 177.966 176.300 -0.306 0.000 0.987 382 D CA 1.377 55.245 54.000 -0.220 0.000 0.829 382 D CB -0.469 40.215 40.800 -0.193 0.000 0.961 382 D HN 0.345 nan 8.370 nan 0.000 0.460 383 A N 0.927 123.506 122.820 -0.401 0.000 1.883 383 A HA -0.158 4.162 4.320 0.000 0.000 0.217 383 A C 2.388 179.540 177.584 -0.720 0.000 1.186 383 A CA 1.033 52.580 52.037 -0.818 0.000 0.624 383 A CB -0.906 17.642 19.000 -0.753 0.000 0.822 383 A HN 0.232 nan 8.150 nan 0.000 0.444 384 L N -0.234 120.752 121.223 -0.394 0.000 2.187 384 L HA -0.168 4.172 4.340 0.000 0.000 0.213 384 L C 1.389 178.122 176.870 -0.228 0.000 1.100 384 L CA 1.020 55.706 54.840 -0.256 0.000 0.765 384 L CB -0.489 41.476 42.059 -0.157 0.000 0.904 384 L HN 0.426 nan 8.230 nan 0.000 0.437 385 N N -0.072 118.487 118.700 -0.235 0.000 2.322 385 N HA -0.037 4.703 4.740 0.000 0.000 0.194 385 N C 0.402 175.789 175.510 -0.206 0.000 1.126 385 N CA 0.019 52.959 53.050 -0.183 0.000 0.845 385 N CB -0.227 38.174 38.487 -0.143 0.000 0.976 385 N HN 0.328 nan 8.380 nan 0.000 0.475 386 N N 2.483 120.998 118.700 -0.309 0.000 2.412 386 N HA -0.017 4.724 4.740 0.000 0.000 0.254 386 N C -1.696 173.651 175.510 -0.271 0.000 1.232 386 N CA -0.941 51.917 53.050 -0.321 0.000 0.880 386 N CB 1.599 39.793 38.487 -0.489 0.000 1.076 386 N HN -0.091 nan 8.380 nan 0.000 0.458 387 P HA -0.179 nan 4.420 nan 0.000 0.216 387 P C 0.831 178.089 177.300 -0.070 0.000 1.157 387 P CA 1.966 65.013 63.100 -0.088 0.000 0.880 387 P CB -0.171 31.523 31.700 -0.010 0.000 0.791 388 Y N -2.372 117.925 120.300 -0.005 0.000 2.365 388 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 388 Y C 1.904 177.855 175.900 0.085 0.000 1.119 388 Y CA 0.251 58.340 58.100 -0.019 0.000 1.203 388 Y CB -1.765 36.675 38.460 -0.034 0.000 1.026 388 Y HN -0.291 nan 8.280 nan 0.000 0.549 389 V N 1.529 121.272 119.914 -0.285 0.000 2.332 389 V HA -0.296 3.824 4.120 0.000 0.000 0.248 389 V C 2.361 178.451 176.094 -0.006 0.000 1.055 389 V CA 2.284 64.536 62.300 -0.081 0.000 1.038 389 V CB -0.653 31.044 31.823 -0.209 0.000 0.651 389 V HN 0.404 nan 8.190 nan 0.000 0.450 390 K N -0.324 120.046 120.400 -0.050 0.000 2.097 390 K HA -0.133 4.187 4.320 0.000 0.000 0.206 390 K C 2.065 178.705 176.600 0.067 0.000 1.049 390 K CA 1.428 57.710 56.287 -0.008 0.000 0.933 390 K CB -0.358 32.122 32.500 -0.033 0.000 0.717 390 K HN 0.370 nan 8.250 nan 0.000 0.442 391 V N 1.584 121.561 119.914 0.105 0.000 2.307 391 V HA -0.254 3.866 4.120 0.000 0.000 0.245 391 V C 2.255 178.487 176.094 0.230 0.000 1.045 391 V CA 1.671 64.082 62.300 0.183 0.000 1.024 391 V CB -0.397 31.498 31.823 0.120 0.000 0.651 391 V HN 0.322 nan 8.190 nan 0.000 0.449 392 M N -0.705 119.045 119.600 0.250 0.000 2.108 392 M HA -0.207 4.273 4.480 0.000 0.000 0.261 392 M C 2.457 178.832 176.300 0.126 0.000 1.066 392 M CA 1.950 57.374 55.300 0.207 0.000 1.107 392 M CB -0.524 32.215 32.600 0.232 0.000 1.356 392 M HN 0.156 nan 8.290 nan 0.000 0.406 393 R N -0.454 120.105 120.500 0.099 0.000 2.073 393 R HA -0.088 4.252 4.340 0.000 0.000 0.234 393 R C 2.433 178.774 176.300 0.069 0.000 1.134 393 R CA 1.165 57.304 56.100 0.064 0.000 0.952 393 R CB -0.319 30.001 30.300 0.034 0.000 0.850 393 R HN 0.280 nan 8.270 nan 0.000 0.433 394 R N 0.937 121.491 120.500 0.090 0.000 2.152 394 R HA -0.077 4.264 4.340 0.000 0.000 0.232 394 R C 1.739 178.103 176.300 0.107 0.000 1.117 394 R CA 1.088 57.247 56.100 0.098 0.000 0.981 394 R CB -0.105 30.271 30.300 0.126 0.000 0.870 394 R HN 0.229 nan 8.270 nan 0.000 0.451 395 L N -0.478 120.821 121.223 0.127 0.000 2.591 395 L HA 0.171 4.511 4.340 0.000 0.000 0.228 395 L C 1.165 178.076 176.870 0.068 0.000 1.133 395 L CA 0.521 55.425 54.840 0.106 0.000 0.880 395 L CB 0.120 42.251 42.059 0.120 0.000 1.033 395 L HN 0.307 nan 8.230 nan 0.000 0.450 396 G N 0.371 109.207 108.800 0.061 0.000 2.225 396 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 396 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 396 G C 0.836 175.759 174.900 0.038 0.000 1.024 396 G CA 0.623 45.750 45.100 0.045 0.000 0.784 396 G HN 0.438 nan 8.290 nan 0.000 0.507 397 I N -0.064 120.531 120.570 0.042 0.000 2.500 397 I HA 0.172 4.343 4.170 0.000 0.000 0.252 397 I C 1.610 177.746 176.117 0.032 0.000 1.142 397 I CA 1.362 62.678 61.300 0.027 0.000 1.451 397 I CB -0.066 37.942 38.000 0.014 0.000 1.093 397 I HN 0.546 nan 8.210 nan 0.000 0.430 398 I N -3.050 117.546 120.570 0.043 0.000 2.865 398 I HA 0.501 4.671 4.170 0.000 0.000 0.302 398 I C -1.205 174.931 176.117 0.031 0.000 1.140 398 I CA -0.920 60.401 61.300 0.035 0.000 1.021 398 I CB 2.231 40.258 38.000 0.046 0.000 1.233 398 I HN -0.236 nan 8.210 nan 0.000 0.427 399 D N 2.787 123.200 120.400 0.022 0.000 2.253 399 D HA 0.104 4.744 4.640 0.000 0.000 0.249 399 D C 1.033 177.350 176.300 0.027 0.000 1.049 399 D CA -0.313 53.701 54.000 0.022 0.000 0.929 399 D CB 1.298 42.110 40.800 0.020 0.000 1.176 399 D HN 0.688 nan 8.370 nan 0.000 0.437 400 E N 1.514 121.728 120.200 0.024 0.000 2.478 400 E HA -0.132 4.218 4.350 0.000 0.000 0.198 400 E C 0.922 177.548 176.600 0.042 0.000 1.046 400 E CA 0.608 57.022 56.400 0.023 0.000 0.870 400 E CB -0.371 29.331 29.700 0.002 0.000 0.818 400 E HN 0.364 nan 8.360 nan 0.000 0.527 401 S N 0.020 115.750 115.700 0.050 0.000 2.522 401 S HA -0.039 4.431 4.470 0.000 0.000 0.227 401 S C 1.702 176.382 174.600 0.133 0.000 0.986 401 S CA 0.292 58.539 58.200 0.078 0.000 0.929 401 S CB -0.140 63.102 63.200 0.069 0.000 0.769 401 S HN 0.295 nan 8.310 nan 0.000 0.529 402 Q N 0.657 120.510 119.800 0.088 0.000 2.432 402 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 402 Q C -0.270 175.821 176.000 0.152 0.000 0.945 402 Q CA 0.255 56.107 55.803 0.081 0.000 0.924 402 Q CB 0.146 28.858 28.738 -0.043 0.000 1.016 402 Q HN 0.402 nan 8.270 nan 0.000 0.503 403 V N 2.077 122.074 119.914 0.137 0.000 2.407 403 V HA 0.300 4.420 4.120 0.000 0.000 0.278 403 V C -0.126 176.079 176.094 0.185 0.000 1.037 403 V CA -0.166 62.241 62.300 0.179 0.000 0.900 403 V CB 1.198 33.090 31.823 0.116 0.000 0.983 403 V HN 0.151 nan 8.190 nan 0.000 0.459 404 I N 4.747 125.462 120.570 0.243 0.000 2.533 404 I HA 0.383 4.554 4.170 0.000 0.000 0.290 404 I C -0.972 175.320 176.117 0.290 0.000 1.056 404 I CA -0.531 60.886 61.300 0.194 0.000 1.057 404 I CB 2.232 40.287 38.000 0.092 0.000 1.240 404 I HN 0.485 nan 8.210 nan 0.000 0.423 405 F N 7.081 127.097 119.950 0.111 0.000 2.424 405 F HA 0.190 4.718 4.527 0.000 0.000 0.356 405 F C 1.248 177.129 175.800 0.135 0.000 1.110 405 F CA -0.731 57.364 58.000 0.160 0.000 1.161 405 F CB 0.790 39.846 39.000 0.094 0.000 1.115 405 F HN 0.625 nan 8.300 nan 0.000 0.507 406 W N 5.579 126.481 121.300 -0.662 0.000 2.303 406 W HA -0.293 4.367 4.660 0.000 0.000 0.287 406 W C 1.319 177.625 176.519 -0.355 0.000 1.213 406 W CA 1.706 58.745 57.345 -0.509 0.000 1.203 406 W CB -1.322 27.774 29.460 -0.605 0.000 1.136 406 W HN 0.616 nan 8.180 nan 0.000 0.547 407 D N 1.491 121.291 120.400 -0.999 0.000 2.371 407 D HA -0.157 4.483 4.640 0.000 0.000 0.221 407 D C 1.757 177.886 176.300 -0.286 0.000 0.986 407 D CA 1.708 55.279 54.000 -0.715 0.000 0.899 407 D CB -0.781 39.756 40.800 -0.439 0.000 0.902 407 D HN 0.283 nan 8.370 nan 0.000 0.530 408 S N -0.632 114.965 115.700 -0.172 0.000 2.548 408 S HA 0.140 4.610 4.470 0.000 0.000 0.215 408 S C 0.848 175.357 174.600 -0.150 0.000 0.976 408 S CA -0.612 57.526 58.200 -0.104 0.000 0.908 408 S CB -0.339 62.837 63.200 -0.040 0.000 0.781 408 S HN 0.188 nan 8.310 nan 0.000 0.519 409 L N 3.564 124.659 121.223 -0.212 0.000 2.255 409 L HA 0.411 4.751 4.340 0.000 0.000 0.289 409 L C 0.441 177.256 176.870 -0.092 0.000 1.046 409 L CA -0.748 53.906 54.840 -0.310 0.000 0.816 409 L CB 1.139 42.913 42.059 -0.477 0.000 1.197 409 L HN 0.285 nan 8.230 nan 0.000 0.427 410 K N 3.127 123.559 120.400 0.054 0.000 2.180 410 K HA 0.199 4.519 4.320 0.000 0.000 0.251 410 K C -0.475 176.238 176.600 0.188 0.000 1.014 410 K CA -0.745 55.603 56.287 0.102 0.000 0.913 410 K CB 0.886 33.429 32.500 0.072 0.000 1.008 410 K HN 0.347 nan 8.250 nan 0.000 0.490 411 Q N 1.891 121.742 119.800 0.084 0.000 2.296 411 Q HA 0.202 4.542 4.340 0.000 0.000 0.262 411 Q C 0.003 176.010 176.000 0.013 0.000 0.981 411 Q CA 0.090 55.931 55.803 0.063 0.000 0.905 411 Q CB 0.774 29.536 28.738 0.040 0.000 1.186 411 Q HN 0.516 nan 8.270 nan 0.000 0.399 412 L N 0.000 121.204 121.223 -0.031 0.000 2.949 412 L HA 0.000 4.340 4.340 0.000 0.000 0.249 412 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 412 L CB 0.000 41.927 42.059 -0.219 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502