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 1fxx_1_A DATA FIRST_RESID 8 DATA SEQUENCE QSTFLFHDYE TFGTHPALDR PAQFAAIRTD SEFNVIGEPE VFYCKPADDY DATA SEQUENCE LPQPGAVLIT GITPQEARAK GENEAAFAAR IHSLFTVPKT CILGYNNVRF DATA SEQUENCE DDEVTRNIFY RNFYDPYAWS WQHDNSRWDL LDVMRACYAL RPEGINWPEX DATA SEQUENCE XXGLPSFRLE HLTKANGIEH SNAHDAMADV YATIAMAKLV KTRQPRLFDY DATA SEQUENCE LFTHRNKHKL MALIDVPQMK PLVHVSGMFG AWRGNTSWVA PLAWHPENRN DATA SEQUENCE AVIMVDLAGD ISPLLELDSD TLRERLYTAK TDLXXXXAVP VKLVHINKCP DATA SEQUENCE VLAQANTLRP EDADRLGINR QHCLDNLKIL RENPQVREKV VAIFAEAXXX DATA SEQUENCE XPSDNVDAQL YNGFFSDADR AAMKIVLETE PRNLPALDIT FVDKRIEKLL DATA SEQUENCE FNYRARNFPG TLDYAEQQRW LEHRRQVFTP EFLQGYADEL QMLVQQYADD DATA SEQUENCE KEKVALLKAL WQYADEIVEH 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.007 176.000 0.012 0.000 1.003 8 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 8 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 9 S N 1.995 117.695 115.700 -0.000 0.000 2.580 9 S HA 0.786 5.333 4.470 0.127 0.000 0.274 9 S C 0.054 174.638 174.600 -0.025 0.000 1.329 9 S CA 0.540 58.721 58.200 -0.032 0.000 1.036 9 S CB 1.428 64.594 63.200 -0.057 0.000 0.919 9 S HN 0.712 nan 8.310 nan 0.000 0.515 10 T N -0.728 113.791 114.554 -0.058 0.000 2.787 10 T HA 0.702 5.129 4.350 0.127 0.000 0.297 10 T C -1.171 173.490 174.700 -0.065 0.000 1.221 10 T CA -0.858 61.258 62.100 0.026 0.000 1.006 10 T CB 0.559 69.494 68.868 0.111 0.000 1.328 10 T HN 0.487 nan 8.240 nan 0.000 0.509 11 F N 0.464 120.523 119.950 0.181 0.000 2.480 11 F HA 0.741 5.344 4.527 0.127 0.000 0.329 11 F C -0.429 175.459 175.800 0.146 0.000 1.091 11 F CA -1.150 56.940 58.000 0.151 0.000 0.972 11 F CB 1.974 41.125 39.000 0.252 0.000 1.150 11 F HN 0.482 nan 8.300 nan 0.000 0.467 12 L N 4.646 125.993 121.223 0.207 0.000 2.353 12 L HA 0.535 4.951 4.340 0.127 0.000 0.270 12 L C -1.468 175.497 176.870 0.159 0.000 1.003 12 L CA -0.342 54.616 54.840 0.196 0.000 0.862 12 L CB -0.093 42.025 42.059 0.099 0.000 1.221 12 L HN 0.320 nan 8.230 nan 0.000 0.430 13 F N 5.060 125.105 119.950 0.158 0.000 2.412 13 F HA 0.474 5.077 4.527 0.127 0.000 0.348 13 F C 0.822 176.653 175.800 0.052 0.000 1.102 13 F CA 0.096 58.154 58.000 0.096 0.000 1.196 13 F CB 0.526 39.509 39.000 -0.028 0.000 1.144 13 F HN 0.590 nan 8.300 nan 0.000 0.541 14 H N 0.365 119.449 119.070 0.024 0.000 2.960 14 H HA 0.727 5.359 4.556 0.127 0.000 0.338 14 H C -2.037 173.146 175.328 -0.240 0.000 1.261 14 H CA -1.357 54.551 56.048 -0.232 0.000 1.136 14 H CB 2.084 31.746 29.762 -0.166 0.000 1.875 14 H HN 0.561 nan 8.280 nan 0.000 0.550 15 D N -0.421 119.604 120.400 -0.626 0.000 2.706 15 D HA 0.363 5.079 4.640 0.127 0.000 0.227 15 D C -1.915 174.154 176.300 -0.384 0.000 1.233 15 D CA -0.225 53.517 54.000 -0.430 0.000 0.768 15 D CB 1.786 42.430 40.800 -0.260 0.000 1.490 15 D HN 0.426 nan 8.370 nan 0.000 0.458 16 Y N 0.755 121.059 120.300 0.007 0.000 2.468 16 Y HA 0.582 5.208 4.550 0.127 0.000 0.342 16 Y C 0.080 176.042 175.900 0.103 0.000 1.021 16 Y CA -0.776 57.384 58.100 0.100 0.000 1.079 16 Y CB 1.959 40.529 38.460 0.183 0.000 1.226 16 Y HN 0.127 nan 8.280 nan 0.000 0.460 17 E N 1.644 121.981 120.200 0.229 0.000 2.199 17 E HA 0.342 4.769 4.350 0.127 0.000 0.265 17 E C -0.720 175.916 176.600 0.060 0.000 0.882 17 E CA -0.441 56.030 56.400 0.118 0.000 0.759 17 E CB 1.862 31.565 29.700 0.005 0.000 1.148 17 E HN 0.726 nan 8.360 nan 0.000 0.412 18 T N -1.347 113.258 114.554 0.085 0.000 2.927 18 T HA 0.501 4.928 4.350 0.127 0.000 0.286 18 T C 0.660 175.351 174.700 -0.016 0.000 1.040 18 T CA -0.640 61.478 62.100 0.030 0.000 1.010 18 T CB 0.508 69.514 68.868 0.229 0.000 1.177 18 T HN 0.315 nan 8.240 nan 0.000 0.546 19 F N 0.387 120.460 119.950 0.205 0.000 2.765 19 F HA 0.482 5.088 4.527 0.131 0.000 0.302 19 F C 1.532 177.501 175.800 0.282 0.000 1.111 19 F CA 0.065 58.214 58.000 0.248 0.000 1.359 19 F CB 0.479 39.701 39.000 0.371 0.000 1.097 19 F HN 1.026 nan 8.300 nan 0.000 0.577 20 G N -0.889 108.159 108.800 0.413 0.000 2.495 20 G HA2 0.269 4.305 3.960 0.127 0.000 0.294 20 G HA3 0.269 4.305 3.960 0.127 0.000 0.294 20 G C 0.236 175.327 174.900 0.318 0.000 1.397 20 G CA 0.009 45.323 45.100 0.355 0.000 0.790 20 G HN -0.079 nan 8.290 nan 0.000 0.486 21 T N -2.937 111.785 114.554 0.280 0.000 3.051 21 T HA 0.159 4.586 4.350 0.127 0.000 0.255 21 T C 0.795 175.705 174.700 0.350 0.000 1.085 21 T CA 0.646 62.905 62.100 0.265 0.000 1.109 21 T CB -0.115 68.840 68.868 0.144 0.000 0.921 21 T HN 0.489 nan 8.240 nan 0.000 0.488 22 H N 3.000 122.213 119.070 0.238 0.000 2.742 22 H HA 0.253 4.886 4.556 0.129 0.000 0.302 22 H C -2.001 173.404 175.328 0.130 0.000 1.069 22 H CA -2.218 53.939 56.048 0.182 0.000 1.446 22 H CB 1.792 31.637 29.762 0.139 0.000 1.462 22 H HN 0.009 nan 8.280 nan 0.000 0.499 23 P HA -0.101 nan 4.420 nan 0.000 0.219 23 P C 0.688 178.029 177.300 0.069 0.000 1.146 23 P CA 1.671 64.755 63.100 -0.027 0.000 0.808 23 P CB 0.459 32.078 31.700 -0.134 0.000 0.779 24 A N -1.514 121.518 122.820 0.353 0.000 1.963 24 A HA 0.121 4.517 4.320 0.127 0.000 0.207 24 A C 1.949 179.555 177.584 0.037 0.000 1.243 24 A CA 0.468 52.600 52.037 0.158 0.000 0.728 24 A CB -0.992 18.104 19.000 0.160 0.000 0.895 24 A HN 0.053 nan 8.150 nan 0.000 0.467 25 L N -0.103 121.082 121.223 -0.063 0.000 2.341 25 L HA 0.091 4.507 4.340 0.127 0.000 0.214 25 L C 0.052 176.948 176.870 0.043 0.000 1.115 25 L CA 0.274 55.040 54.840 -0.124 0.000 0.820 25 L CB -0.196 41.646 42.059 -0.363 0.000 0.944 25 L HN 0.252 nan 8.230 nan 0.000 0.452 26 D N 0.093 120.573 120.400 0.132 0.000 2.332 26 D HA 0.331 5.047 4.640 0.127 0.000 0.252 26 D C -0.016 176.231 176.300 -0.088 0.000 1.050 26 D CA -0.387 53.712 54.000 0.165 0.000 0.970 26 D CB 1.425 42.441 40.800 0.360 0.000 1.141 26 D HN -0.114 nan 8.370 nan 0.000 0.485 27 R N 1.031 121.409 120.500 -0.203 0.000 2.732 27 R HA 0.469 4.885 4.340 0.127 0.000 0.278 27 R C -2.375 173.955 176.300 0.049 0.000 0.976 27 R CA -1.930 54.077 56.100 -0.154 0.000 0.963 27 R CB 0.913 31.028 30.300 -0.308 0.000 1.150 27 R HN 0.262 nan 8.270 nan 0.000 0.478 28 P HA 0.160 nan 4.420 nan 0.000 0.275 28 P C -0.446 176.747 177.300 -0.179 0.000 1.228 28 P CA -0.056 63.005 63.100 -0.065 0.000 0.786 28 P CB 1.258 32.969 31.700 0.020 0.000 0.927 29 A N 2.735 125.372 122.820 -0.306 0.000 1.970 29 A HA 0.101 4.497 4.320 0.127 0.000 0.204 29 A C 0.950 178.420 177.584 -0.189 0.000 1.325 29 A CA 0.857 52.599 52.037 -0.493 0.000 0.767 29 A CB -0.085 18.292 19.000 -1.038 0.000 0.949 29 A HN 0.645 nan 8.150 nan 0.000 0.481 30 Q N -1.585 118.148 119.800 -0.112 0.000 2.379 30 Q HA 0.590 5.006 4.340 0.127 0.000 0.278 30 Q C -2.278 173.763 176.000 0.070 0.000 1.068 30 Q CA -0.719 54.977 55.803 -0.180 0.000 0.816 30 Q CB 2.036 30.469 28.738 -0.508 0.000 1.387 30 Q HN 0.325 nan 8.270 nan 0.000 0.413 31 F N 1.645 121.440 119.950 -0.259 0.000 2.565 31 F HA 0.844 5.448 4.527 0.128 0.000 0.313 31 F C -1.683 173.711 175.800 -0.677 0.000 1.091 31 F CA -0.356 57.343 58.000 -0.502 0.000 0.915 31 F CB 2.081 40.635 39.000 -0.744 0.000 1.208 31 F HN 0.620 nan 8.300 nan 0.000 0.453 32 A N 3.943 125.980 122.820 -1.305 0.000 2.455 32 A HA 0.951 5.347 4.320 0.127 0.000 0.300 32 A C -1.771 175.203 177.584 -1.017 0.000 1.040 32 A CA -0.174 51.317 52.037 -0.910 0.000 0.697 32 A CB 1.274 19.959 19.000 -0.525 0.000 1.265 32 A HN 1.541 nan 8.150 nan 0.000 0.407 33 A N 1.650 124.142 122.820 -0.546 0.000 2.515 33 A HA 0.857 5.253 4.320 0.127 0.000 0.298 33 A C -1.176 176.358 177.584 -0.082 0.000 1.059 33 A CA -0.372 51.526 52.037 -0.232 0.000 0.698 33 A CB 1.036 20.066 19.000 0.051 0.000 1.289 33 A HN 0.873 nan 8.150 nan 0.000 0.404 34 I N 1.232 121.805 120.570 0.006 0.000 2.548 34 I HA 0.397 4.644 4.170 0.127 0.000 0.287 34 I C -0.252 175.976 176.117 0.185 0.000 1.103 34 I CA -0.600 60.714 61.300 0.023 0.000 1.049 34 I CB 2.218 40.130 38.000 -0.148 0.000 1.232 34 I HN 0.796 nan 8.210 nan 0.000 0.429 35 R N 4.352 124.958 120.500 0.177 0.000 2.297 35 R HA 0.653 5.070 4.340 0.127 0.000 0.308 35 R C -0.309 176.144 176.300 0.255 0.000 1.029 35 R CA 0.031 56.271 56.100 0.234 0.000 0.929 35 R CB 1.168 31.573 30.300 0.175 0.000 1.046 35 R HN 0.788 nan 8.270 nan 0.000 0.461 36 T N -0.200 114.574 114.554 0.366 0.000 2.831 36 T HA 0.492 4.919 4.350 0.127 0.000 0.287 36 T C -0.606 174.323 174.700 0.382 0.000 1.070 36 T CA -0.880 61.434 62.100 0.358 0.000 1.010 36 T CB 1.343 70.478 68.868 0.445 0.000 1.264 36 T HN 0.603 nan 8.240 nan 0.000 0.532 37 D N -0.309 120.278 120.400 0.312 0.000 2.564 37 D HA 0.405 5.122 4.640 0.127 0.000 0.273 37 D C 1.294 177.781 176.300 0.312 0.000 1.192 37 D CA -0.717 53.439 54.000 0.259 0.000 1.080 37 D CB 0.040 40.923 40.800 0.139 0.000 1.160 37 D HN 0.375 nan 8.370 nan 0.000 0.607 38 S N -0.899 114.920 115.700 0.199 0.000 2.420 38 S HA -0.127 4.419 4.470 0.127 0.000 0.237 38 S C 1.045 175.501 174.600 -0.240 0.000 1.023 38 S CA 1.023 59.307 58.200 0.141 0.000 0.991 38 S CB -0.255 62.978 63.200 0.056 0.000 0.792 38 S HN 0.474 nan 8.310 nan 0.000 0.488 39 E N -0.087 119.982 120.200 -0.219 0.000 2.463 39 E HA 0.263 4.690 4.350 0.127 0.000 0.193 39 E C -0.188 176.224 176.600 -0.313 0.000 1.041 39 E CA -0.260 55.921 56.400 -0.366 0.000 0.879 39 E CB -0.179 29.433 29.700 -0.147 0.000 0.997 39 E HN 0.631 nan 8.360 nan 0.000 0.478 40 F N 0.212 120.178 119.950 0.027 0.000 2.965 40 F HA -0.226 4.377 4.527 0.127 0.000 0.287 40 F C 0.143 175.945 175.800 0.004 0.000 0.790 40 F CA -0.214 57.789 58.000 0.006 0.000 1.279 40 F CB -1.683 37.261 39.000 -0.093 0.000 1.409 40 F HN 0.013 nan 8.300 nan 0.000 0.446 41 N N 1.424 120.229 118.700 0.174 0.000 2.426 41 N HA 0.395 5.211 4.740 0.127 0.000 0.275 41 N C -0.020 175.571 175.510 0.135 0.000 1.019 41 N CA -0.290 52.830 53.050 0.116 0.000 0.941 41 N CB 1.921 40.453 38.487 0.075 0.000 1.123 41 N HN -0.070 nan 8.380 nan 0.000 0.486 42 V N 3.723 123.706 119.914 0.115 0.000 2.617 42 V HA 0.030 4.226 4.120 0.127 0.000 0.304 42 V C 0.831 176.992 176.094 0.111 0.000 1.040 42 V CA 0.338 62.710 62.300 0.121 0.000 1.149 42 V CB -0.177 31.717 31.823 0.118 0.000 0.914 42 V HN 0.453 nan 8.190 nan 0.000 0.487 43 I N 4.035 124.678 120.570 0.122 0.000 2.474 43 I HA 0.718 4.964 4.170 0.127 0.000 0.294 43 I C 0.840 177.016 176.117 0.098 0.000 1.005 43 I CA 0.003 61.365 61.300 0.104 0.000 1.113 43 I CB 1.606 39.674 38.000 0.113 0.000 1.289 43 I HN 0.901 nan 8.210 nan 0.000 0.436 44 G N 5.152 114.001 108.800 0.082 0.000 2.697 44 G HA2 -0.192 3.844 3.960 0.127 0.000 0.240 44 G HA3 -0.192 3.844 3.960 0.127 0.000 0.240 44 G C -0.594 174.354 174.900 0.081 0.000 1.346 44 G CA -0.492 44.654 45.100 0.078 0.000 0.887 44 G HN 0.677 nan 8.290 nan 0.000 0.569 45 E N 0.649 120.897 120.200 0.080 0.000 2.212 45 E HA 0.501 4.927 4.350 0.127 0.000 0.270 45 E C -2.289 174.356 176.600 0.076 0.000 0.956 45 E CA -1.608 54.841 56.400 0.081 0.000 0.825 45 E CB 1.213 30.960 29.700 0.079 0.000 1.167 45 E HN 0.357 nan 8.360 nan 0.000 0.400 46 P HA -0.002 nan 4.420 nan 0.000 0.268 46 P C -0.951 176.378 177.300 0.048 0.000 1.205 46 P CA 0.256 63.362 63.100 0.009 0.000 0.771 46 P CB 0.537 32.228 31.700 -0.015 0.000 0.858 47 E N 1.703 121.927 120.200 0.039 0.000 2.151 47 E HA 0.440 4.867 4.350 0.127 0.000 0.275 47 E C -0.930 175.673 176.600 0.005 0.000 0.936 47 E CA -0.547 55.934 56.400 0.135 0.000 0.777 47 E CB 1.888 31.743 29.700 0.258 0.000 1.108 47 E HN 0.074 nan 8.360 nan 0.000 0.401 48 V N 4.711 124.681 119.914 0.094 0.000 2.711 48 V HA 0.521 4.717 4.120 0.127 0.000 0.304 48 V C -0.960 175.229 176.094 0.159 0.000 1.097 48 V CA -0.888 61.366 62.300 -0.076 0.000 0.906 48 V CB 0.905 32.711 31.823 -0.029 0.000 1.015 48 V HN 0.589 nan 8.190 nan 0.000 0.427 49 F N 2.679 122.707 119.950 0.128 0.000 2.686 49 F HA 0.859 5.462 4.527 0.126 0.000 0.311 49 F C -1.619 174.333 175.800 0.254 0.000 1.128 49 F CA -1.353 56.803 58.000 0.259 0.000 0.946 49 F CB 1.168 40.327 39.000 0.264 0.000 1.336 49 F HN 0.310 nan 8.300 nan 0.000 0.457 50 Y N -0.079 120.524 120.300 0.505 0.000 2.567 50 Y HA 0.626 5.251 4.550 0.126 0.000 0.333 50 Y C -0.176 175.836 175.900 0.187 0.000 1.106 50 Y CA -1.581 56.702 58.100 0.305 0.000 1.157 50 Y CB 1.707 40.261 38.460 0.156 0.000 1.277 50 Y HN 1.009 nan 8.280 nan 0.000 0.490 51 C N 2.483 121.745 119.300 -0.062 0.000 2.345 51 C HA 0.498 5.034 4.460 0.127 0.000 0.323 51 C C -0.631 174.318 174.990 -0.068 0.000 1.276 51 C CA -1.227 57.542 59.018 -0.415 0.000 1.543 51 C CB -0.581 26.371 27.740 -1.313 0.000 2.211 51 C HN 0.784 nan 8.230 nan 0.000 0.493 52 K N 5.712 126.103 120.400 -0.016 0.000 2.368 52 K HA 0.312 4.708 4.320 0.127 0.000 0.282 52 K C -2.397 174.227 176.600 0.040 0.000 1.035 52 K CA -0.694 55.618 56.287 0.042 0.000 0.973 52 K CB 0.503 33.017 32.500 0.024 0.000 0.957 52 K HN 0.510 nan 8.250 nan 0.000 0.474 53 P HA 0.085 nan 4.420 nan 0.000 0.279 53 P C -0.966 176.410 177.300 0.127 0.000 1.239 53 P CA -0.362 62.808 63.100 0.116 0.000 0.789 53 P CB 1.168 32.922 31.700 0.091 0.000 0.933 54 A N 2.345 125.238 122.820 0.122 0.000 2.313 54 A HA 0.233 4.630 4.320 0.127 0.000 0.261 54 A C 0.878 178.617 177.584 0.257 0.000 1.090 54 A CA -0.254 51.871 52.037 0.147 0.000 0.807 54 A CB -0.036 19.040 19.000 0.127 0.000 1.055 54 A HN 0.637 nan 8.150 nan 0.000 0.492 55 D N -0.415 120.154 120.400 0.281 0.000 2.352 55 D HA -0.057 4.660 4.640 0.127 0.000 0.232 55 D C 0.054 176.565 176.300 0.352 0.000 1.055 55 D CA 0.723 54.898 54.000 0.292 0.000 0.891 55 D CB 0.020 40.971 40.800 0.251 0.000 0.897 55 D HN 0.487 nan 8.370 nan 0.000 0.529 56 D N -0.999 119.610 120.400 0.348 0.000 2.559 56 D HA 0.086 4.803 4.640 0.127 0.000 0.234 56 D C -0.636 175.775 176.300 0.185 0.000 1.226 56 D CA -0.834 53.225 54.000 0.097 0.000 0.830 56 D CB -0.770 40.040 40.800 0.016 0.000 1.028 56 D HN 0.298 nan 8.370 nan 0.000 0.492 57 Y N -0.010 120.442 120.300 0.253 0.000 2.513 57 Y HA 0.506 5.130 4.550 0.122 0.000 0.340 57 Y C -2.126 173.943 175.900 0.281 0.000 1.055 57 Y CA -1.103 57.140 58.100 0.239 0.000 1.020 57 Y CB 1.570 40.121 38.460 0.150 0.000 1.301 57 Y HN -0.113 nan 8.280 nan 0.000 0.453 58 L N 7.376 128.327 121.223 -0.453 0.000 2.365 58 L HA 0.614 5.030 4.340 0.127 0.000 0.273 58 L C -2.475 173.896 176.870 -0.830 0.000 1.000 58 L CA -2.099 52.465 54.840 -0.460 0.000 0.819 58 L CB 2.330 44.107 42.059 -0.471 0.000 1.284 58 L HN 0.521 nan 8.230 nan 0.000 0.418 59 P HA 0.124 nan 4.420 nan 0.000 0.274 59 P C -1.258 176.140 177.300 0.162 0.000 1.237 59 P CA -0.539 62.474 63.100 -0.146 0.000 0.793 59 P CB 0.468 32.080 31.700 -0.147 0.000 0.977 60 Q N 2.761 122.705 119.800 0.240 0.000 2.286 60 Q HA 0.065 4.481 4.340 0.127 0.000 0.267 60 Q C -1.556 174.538 176.000 0.156 0.000 1.028 60 Q CA -1.296 54.639 55.803 0.221 0.000 0.901 60 Q CB 0.133 29.003 28.738 0.219 0.000 1.183 60 Q HN 0.358 nan 8.270 nan 0.000 0.392 61 P HA -0.217 nan 4.420 nan 0.000 0.216 61 P C 1.213 178.529 177.300 0.027 0.000 1.153 61 P CA 1.520 64.619 63.100 -0.001 0.000 0.858 61 P CB 0.156 31.771 31.700 -0.142 0.000 0.789 62 G N -0.095 108.724 108.800 0.032 0.000 2.442 62 G HA2 -0.278 3.759 3.960 0.127 0.000 0.219 62 G HA3 -0.278 3.759 3.960 0.127 0.000 0.219 62 G C 1.644 176.558 174.900 0.024 0.000 1.141 62 G CA 0.989 46.104 45.100 0.026 0.000 0.763 62 G HN 0.347 nan 8.290 nan 0.000 0.554 63 A N 0.064 122.927 122.820 0.073 0.000 1.930 63 A HA 0.114 4.511 4.320 0.127 0.000 0.217 63 A C 2.570 180.199 177.584 0.076 0.000 1.175 63 A CA 1.717 53.801 52.037 0.078 0.000 0.627 63 A CB -0.510 18.592 19.000 0.171 0.000 0.815 63 A HN 0.264 nan 8.150 nan 0.000 0.443 64 V N 0.155 120.144 119.914 0.126 0.000 2.515 64 V HA -0.215 3.981 4.120 0.127 0.000 0.250 64 V C 2.459 178.570 176.094 0.028 0.000 1.058 64 V CA 1.687 64.061 62.300 0.123 0.000 1.064 64 V CB -0.708 31.205 31.823 0.149 0.000 0.675 64 V HN 0.556 nan 8.190 nan 0.000 0.461 65 L N -0.775 120.436 121.223 -0.020 0.000 2.156 65 L HA -0.109 4.308 4.340 0.127 0.000 0.208 65 L C 2.391 179.198 176.870 -0.105 0.000 1.095 65 L CA 0.944 55.730 54.840 -0.091 0.000 0.770 65 L CB -0.405 41.564 42.059 -0.151 0.000 0.914 65 L HN 0.262 nan 8.230 nan 0.000 0.439 66 I N 0.013 120.519 120.570 -0.107 0.000 2.286 66 I HA -0.192 4.054 4.170 0.127 0.000 0.245 66 I C 2.685 178.708 176.117 -0.156 0.000 1.104 66 I CA 2.142 63.330 61.300 -0.187 0.000 1.397 66 I CB -1.383 36.442 38.000 -0.291 0.000 1.072 66 I HN 0.389 nan 8.210 nan 0.000 0.417 67 T N -2.151 112.355 114.554 -0.081 0.000 3.051 67 T HA 0.207 4.633 4.350 0.127 0.000 0.255 67 T C 1.639 176.348 174.700 0.014 0.000 1.085 67 T CA 0.722 62.812 62.100 -0.017 0.000 1.109 67 T CB 0.116 68.978 68.868 -0.010 0.000 0.921 67 T HN 0.463 nan 8.240 nan 0.000 0.488 68 G N 1.530 110.336 108.800 0.009 0.000 2.153 68 G HA2 -0.210 3.826 3.960 0.127 0.000 0.252 68 G HA3 -0.210 3.826 3.960 0.127 0.000 0.252 68 G C -0.002 174.933 174.900 0.059 0.000 0.994 68 G CA 0.274 45.387 45.100 0.022 0.000 0.698 68 G HN 0.675 nan 8.290 nan 0.000 0.521 69 I N 2.266 122.887 120.570 0.085 0.000 2.330 69 I HA 0.357 4.604 4.170 0.127 0.000 0.289 69 I C 1.070 177.318 176.117 0.219 0.000 1.001 69 I CA -0.247 61.134 61.300 0.135 0.000 1.193 69 I CB 1.394 39.462 38.000 0.113 0.000 1.345 69 I HN 0.255 nan 8.210 nan 0.000 0.461 70 T N 2.838 117.490 114.554 0.163 0.000 2.899 70 T HA 0.329 4.756 4.350 0.127 0.000 0.284 70 T C -1.972 172.791 174.700 0.105 0.000 1.004 70 T CA -1.831 60.339 62.100 0.116 0.000 1.043 70 T CB 1.571 70.452 68.868 0.021 0.000 1.013 70 T HN 0.240 nan 8.240 nan 0.000 0.518 71 P HA -0.071 nan 4.420 nan 0.000 0.217 71 P C 1.505 178.640 177.300 -0.276 0.000 1.150 71 P CA 1.000 63.810 63.100 -0.483 0.000 0.832 71 P CB 0.038 30.864 31.700 -1.457 0.000 0.787 72 Q N -0.366 119.298 119.800 -0.226 0.000 2.084 72 Q HA -0.185 4.231 4.340 0.127 0.000 0.202 72 Q C 2.254 178.236 176.000 -0.030 0.000 0.978 72 Q CA 1.511 57.271 55.803 -0.072 0.000 0.844 72 Q CB -0.741 27.983 28.738 -0.024 0.000 0.898 72 Q HN 0.383 nan 8.270 nan 0.000 0.426 73 E N 0.118 120.306 120.200 -0.019 0.000 2.051 73 E HA -0.220 4.207 4.350 0.127 0.000 0.192 73 E C 1.870 178.427 176.600 -0.072 0.000 0.991 73 E CA 1.055 57.426 56.400 -0.047 0.000 0.799 73 E CB -0.141 29.542 29.700 -0.029 0.000 0.748 73 E HN 0.363 nan 8.360 nan 0.000 0.449 74 A N 1.801 124.655 122.820 0.057 0.000 1.902 74 A HA -0.214 4.183 4.320 0.127 0.000 0.217 74 A C 2.244 179.879 177.584 0.085 0.000 1.181 74 A CA 1.618 53.744 52.037 0.148 0.000 0.623 74 A CB -0.642 18.593 19.000 0.391 0.000 0.818 74 A HN 0.248 nan 8.150 nan 0.000 0.443 75 R N -0.305 120.227 120.500 0.054 0.000 2.092 75 R HA -0.061 4.355 4.340 0.127 0.000 0.231 75 R C 2.140 178.453 176.300 0.021 0.000 1.119 75 R CA 1.450 57.578 56.100 0.045 0.000 0.970 75 R CB -0.357 29.974 30.300 0.051 0.000 0.864 75 R HN 0.425 nan 8.270 nan 0.000 0.440 76 A N 0.831 123.645 122.820 -0.009 0.000 1.970 76 A HA -0.034 4.362 4.320 0.127 0.000 0.216 76 A C 1.784 179.344 177.584 -0.041 0.000 1.170 76 A CA 0.993 53.016 52.037 -0.022 0.000 0.645 76 A CB 0.010 18.990 19.000 -0.033 0.000 0.816 76 A HN 0.298 nan 8.150 nan 0.000 0.447 77 K N -0.746 119.595 120.400 -0.098 0.000 2.334 77 K HA 0.166 4.563 4.320 0.127 0.000 0.195 77 K C 1.147 177.762 176.600 0.025 0.000 1.045 77 K CA 0.379 56.589 56.287 -0.128 0.000 1.004 77 K CB 0.329 32.556 32.500 -0.455 0.000 0.837 77 K HN 0.399 nan 8.250 nan 0.000 0.510 78 G N 0.898 109.753 108.800 0.091 0.000 2.568 78 G HA2 0.298 4.334 3.960 0.127 0.000 0.293 78 G HA3 0.298 4.334 3.960 0.127 0.000 0.293 78 G C -0.754 174.230 174.900 0.140 0.000 1.347 78 G CA -0.441 44.784 45.100 0.208 0.000 1.039 78 G HN 0.018 nan 8.290 nan 0.000 0.523 79 E N -0.719 119.577 120.200 0.160 0.000 2.299 79 E HA 0.276 4.702 4.350 0.127 0.000 0.260 79 E C -0.551 176.082 176.600 0.055 0.000 0.944 79 E CA -0.860 55.600 56.400 0.100 0.000 0.815 79 E CB 1.287 31.055 29.700 0.114 0.000 1.252 79 E HN 0.611 nan 8.360 nan 0.000 0.418 80 N N 0.144 118.843 118.700 -0.001 0.000 2.415 80 N HA -0.092 4.724 4.740 0.127 0.000 0.248 80 N C 0.595 176.095 175.510 -0.017 0.000 1.271 80 N CA -0.002 53.000 53.050 -0.079 0.000 0.913 80 N CB 0.531 38.884 38.487 -0.223 0.000 1.129 80 N HN 0.625 nan 8.380 nan 0.000 0.444 81 E N 0.136 120.304 120.200 -0.053 0.000 2.160 81 E HA -0.268 4.159 4.350 0.127 0.000 0.195 81 E C 1.617 178.316 176.600 0.165 0.000 0.991 81 E CA 1.391 57.828 56.400 0.062 0.000 0.810 81 E CB -0.253 29.447 29.700 0.001 0.000 0.742 81 E HN 0.734 nan 8.360 nan 0.000 0.466 82 A N 0.957 123.813 122.820 0.060 0.000 1.902 82 A HA -0.121 4.276 4.320 0.127 0.000 0.217 82 A C 2.346 180.059 177.584 0.215 0.000 1.181 82 A CA 1.801 53.959 52.037 0.201 0.000 0.623 82 A CB -0.662 18.409 19.000 0.118 0.000 0.818 82 A HN 0.398 nan 8.150 nan 0.000 0.443 83 A N -1.453 121.449 122.820 0.138 0.000 1.897 83 A HA 0.055 4.451 4.320 0.127 0.000 0.215 83 A C 2.009 179.632 177.584 0.065 0.000 1.181 83 A CA 1.403 53.498 52.037 0.096 0.000 0.620 83 A CB -0.692 18.348 19.000 0.066 0.000 0.821 83 A HN 0.593 nan 8.150 nan 0.000 0.443 84 F N 1.227 121.157 119.950 -0.033 0.000 2.091 84 F HA -0.184 4.421 4.527 0.130 0.000 0.299 84 F C 2.513 178.284 175.800 -0.050 0.000 1.103 84 F CA 1.383 59.373 58.000 -0.018 0.000 1.228 84 F CB -0.469 38.580 39.000 0.082 0.000 0.984 84 F HN 0.242 nan 8.300 nan 0.000 0.477 85 A N 0.055 122.937 122.820 0.102 0.000 1.930 85 A HA 0.022 4.419 4.320 0.127 0.000 0.217 85 A C 2.403 179.823 177.584 -0.273 0.000 1.175 85 A CA 1.521 53.542 52.037 -0.026 0.000 0.627 85 A CB -1.508 17.615 19.000 0.205 0.000 0.815 85 A HN 0.501 nan 8.150 nan 0.000 0.443 86 A N 0.269 123.002 122.820 -0.145 0.000 1.883 86 A HA -0.219 4.177 4.320 0.127 0.000 0.217 86 A C 2.258 179.692 177.584 -0.250 0.000 1.186 86 A CA 1.702 53.637 52.037 -0.171 0.000 0.624 86 A CB -0.508 18.508 19.000 0.027 0.000 0.822 86 A HN 0.572 nan 8.150 nan 0.000 0.444 87 R N -0.650 119.664 120.500 -0.310 0.000 2.081 87 R HA -0.018 4.399 4.340 0.127 0.000 0.235 87 R C 2.026 178.129 176.300 -0.328 0.000 1.131 87 R CA 1.562 57.440 56.100 -0.371 0.000 0.960 87 R CB -0.498 29.351 30.300 -0.751 0.000 0.856 87 R HN 0.578 nan 8.270 nan 0.000 0.436 88 I N -0.141 120.142 120.570 -0.478 0.000 2.315 88 I HA -0.276 3.970 4.170 0.127 0.000 0.248 88 I C 2.664 178.465 176.117 -0.527 0.000 1.117 88 I CA 1.118 61.987 61.300 -0.717 0.000 1.404 88 I CB -0.485 36.838 38.000 -1.129 0.000 1.071 88 I HN 0.296 nan 8.210 nan 0.000 0.419 89 H N 0.730 119.489 119.070 -0.517 0.000 2.421 89 H HA -0.115 4.518 4.556 0.128 0.000 0.298 89 H C 2.306 177.483 175.328 -0.251 0.000 1.087 89 H CA 1.683 57.396 56.048 -0.559 0.000 1.330 89 H CB 0.396 29.433 29.762 -1.207 0.000 1.388 89 H HN 0.229 nan 8.280 nan 0.000 0.526 90 S N 0.563 116.164 115.700 -0.166 0.000 2.355 90 S HA -0.084 4.462 4.470 0.127 0.000 0.222 90 S C 2.494 177.078 174.600 -0.026 0.000 1.031 90 S CA 0.931 59.084 58.200 -0.079 0.000 0.993 90 S CB -0.209 62.962 63.200 -0.049 0.000 0.859 90 S HN 0.324 nan 8.310 nan 0.000 0.453 91 L N -0.020 121.215 121.223 0.020 0.000 2.046 91 L HA -0.091 4.325 4.340 0.127 0.000 0.208 91 L C 2.091 179.134 176.870 0.289 0.000 1.077 91 L CA 1.149 56.085 54.840 0.161 0.000 0.747 91 L CB -0.581 41.623 42.059 0.241 0.000 0.896 91 L HN 0.248 nan 8.230 nan 0.000 0.432 92 F N 0.194 120.096 119.950 -0.081 0.000 2.558 92 F HA -0.079 4.526 4.527 0.129 0.000 0.298 92 F C 2.482 178.266 175.800 -0.026 0.000 1.119 92 F CA 1.110 59.088 58.000 -0.037 0.000 1.451 92 F CB -1.076 37.883 39.000 -0.068 0.000 1.091 92 F HN 0.160 nan 8.300 nan 0.000 0.563 93 T N -2.999 111.574 114.554 0.031 0.000 3.163 93 T HA 0.261 4.687 4.350 0.127 0.000 0.252 93 T C 0.463 175.159 174.700 -0.006 0.000 1.056 93 T CA 0.014 62.101 62.100 -0.022 0.000 0.947 93 T CB -0.798 67.950 68.868 -0.199 0.000 1.016 93 T HN -0.187 nan 8.240 nan 0.000 0.554 94 V N 3.773 123.698 119.914 0.019 0.000 2.521 94 V HA 0.230 4.427 4.120 0.127 0.000 0.286 94 V C -2.020 174.079 176.094 0.009 0.000 1.034 94 V CA -1.796 60.505 62.300 0.001 0.000 1.045 94 V CB 0.689 32.531 31.823 0.030 0.000 0.974 94 V HN 0.275 nan 8.190 nan 0.000 0.480 95 P HA 0.045 nan 4.420 nan 0.000 0.267 95 P C 0.096 177.410 177.300 0.022 0.000 1.201 95 P CA -0.033 63.079 63.100 0.020 0.000 0.775 95 P CB 0.136 31.825 31.700 -0.019 0.000 0.854 96 K N -1.618 118.800 120.400 0.029 0.000 3.035 96 K HA -0.144 4.252 4.320 0.127 0.000 0.262 96 K C -0.514 176.063 176.600 -0.039 0.000 1.024 96 K CA 0.678 56.961 56.287 -0.008 0.000 0.748 96 K CB -2.333 30.162 32.500 -0.009 0.000 1.247 96 K HN 0.489 nan 8.250 nan 0.000 0.482 97 T N 0.356 114.893 114.554 -0.030 0.000 2.794 97 T HA 0.283 4.709 4.350 0.127 0.000 0.280 97 T C -0.259 174.389 174.700 -0.086 0.000 0.987 97 T CA -0.642 61.428 62.100 -0.051 0.000 0.993 97 T CB 1.579 70.441 68.868 -0.010 0.000 0.939 97 T HN 0.383 nan 8.240 nan 0.000 0.449 98 C N 6.002 125.217 119.300 -0.142 0.000 2.203 98 C HA 0.588 5.124 4.460 0.127 0.000 0.325 98 C C -0.040 174.945 174.990 -0.008 0.000 1.156 98 C CA -1.040 57.916 59.018 -0.104 0.000 1.597 98 C CB -2.454 25.149 27.740 -0.229 0.000 2.148 98 C HN 0.751 nan 8.230 nan 0.000 0.472 99 I N 7.986 128.539 120.570 -0.029 0.000 2.396 99 I HA 0.412 4.659 4.170 0.127 0.000 0.289 99 I C 0.393 176.560 176.117 0.083 0.000 1.056 99 I CA 0.772 62.016 61.300 -0.094 0.000 1.365 99 I CB 0.507 38.305 38.000 -0.337 0.000 1.407 99 I HN 0.686 nan 8.210 nan 0.000 0.509 100 L N 3.913 125.199 121.223 0.106 0.000 2.491 100 L HA 1.114 5.530 4.340 0.127 0.000 0.254 100 L C -0.310 176.620 176.870 0.101 0.000 1.048 100 L CA -0.588 54.332 54.840 0.132 0.000 0.855 100 L CB 2.043 44.149 42.059 0.078 0.000 1.466 100 L HN 0.611 nan 8.230 nan 0.000 0.409 101 G N -0.494 108.334 108.800 0.046 0.000 2.588 101 G HA2 0.360 4.397 3.960 0.127 0.000 0.281 101 G HA3 0.360 4.397 3.960 0.127 0.000 0.281 101 G C -2.563 172.384 174.900 0.079 0.000 1.223 101 G CA -0.425 44.675 45.100 -0.000 0.000 0.871 101 G HN 0.675 nan 8.290 nan 0.000 0.492 102 Y N 1.399 121.660 120.300 -0.065 0.000 2.363 102 Y HA 0.479 5.105 4.550 0.127 0.000 0.325 102 Y C 0.660 176.554 175.900 -0.011 0.000 0.984 102 Y CA -0.171 57.901 58.100 -0.047 0.000 1.248 102 Y CB 1.255 39.679 38.460 -0.059 0.000 1.116 102 Y HN 0.740 nan 8.280 nan 0.000 0.470 103 N N 2.572 121.117 118.700 -0.258 0.000 2.850 103 N HA -0.272 4.545 4.740 0.127 0.000 0.249 103 N C 0.489 176.039 175.510 0.067 0.000 1.060 103 N CA 1.270 54.250 53.050 -0.117 0.000 0.825 103 N CB -1.183 37.271 38.487 -0.056 0.000 1.132 103 N HN 0.839 nan 8.380 nan 0.000 0.564 104 N N -0.802 117.944 118.700 0.076 0.000 2.244 104 N HA -0.085 4.731 4.740 0.127 0.000 0.183 104 N C 1.484 177.115 175.510 0.201 0.000 1.016 104 N CA 1.664 54.819 53.050 0.175 0.000 0.866 104 N CB -0.555 38.042 38.487 0.183 0.000 0.980 104 N HN 0.208 nan 8.380 nan 0.000 0.430 105 V N 1.034 121.034 119.914 0.143 0.000 2.427 105 V HA -0.128 4.068 4.120 0.127 0.000 0.248 105 V C 2.625 178.792 176.094 0.121 0.000 1.051 105 V CA 1.557 63.942 62.300 0.142 0.000 1.048 105 V CB -0.610 31.271 31.823 0.097 0.000 0.666 105 V HN 0.259 nan 8.190 nan 0.000 0.456 106 R N -1.798 118.769 120.500 0.110 0.000 2.254 106 R HA 0.126 4.542 4.340 0.127 0.000 0.195 106 R C 1.363 177.787 176.300 0.208 0.000 0.957 106 R CA 0.829 56.997 56.100 0.114 0.000 1.024 106 R CB 0.019 30.362 30.300 0.072 0.000 0.952 106 R HN 0.479 nan 8.270 nan 0.000 0.484 107 F N -1.201 118.784 119.950 0.057 0.000 1.965 107 F HA 0.229 4.833 4.527 0.127 0.000 0.237 107 F C 0.897 176.757 175.800 0.100 0.000 1.132 107 F CA 0.338 58.374 58.000 0.062 0.000 1.272 107 F CB -0.182 38.852 39.000 0.057 0.000 1.657 107 F HN -0.078 nan 8.300 nan 0.000 0.525 108 D N 0.976 121.429 120.400 0.088 0.000 2.149 108 D HA -0.213 4.504 4.640 0.127 0.000 0.194 108 D C 1.432 177.822 176.300 0.150 0.000 1.001 108 D CA 2.029 56.101 54.000 0.120 0.000 0.849 108 D CB -0.268 40.785 40.800 0.422 0.000 0.939 108 D HN 0.290 nan 8.370 nan 0.000 0.449 109 D N 0.139 120.674 120.400 0.226 0.000 2.219 109 D HA -0.101 4.616 4.640 0.127 0.000 0.205 109 D C 1.882 178.248 176.300 0.111 0.000 0.970 109 D CA 0.632 54.791 54.000 0.267 0.000 0.851 109 D CB -0.103 40.936 40.800 0.397 0.000 0.943 109 D HN 0.215 nan 8.370 nan 0.000 0.488 110 E N 0.288 120.490 120.200 0.003 0.000 2.107 110 E HA -0.058 4.369 4.350 0.127 0.000 0.191 110 E C 2.392 178.873 176.600 -0.198 0.000 0.982 110 E CA 0.199 56.572 56.400 -0.044 0.000 0.809 110 E CB -0.120 29.558 29.700 -0.037 0.000 0.756 110 E HN 0.166 nan 8.360 nan 0.000 0.459 111 V N 1.261 120.945 119.914 -0.383 0.000 2.307 111 V HA -0.231 3.965 4.120 0.127 0.000 0.245 111 V C 2.375 178.175 176.094 -0.491 0.000 1.045 111 V CA 2.100 64.077 62.300 -0.538 0.000 1.024 111 V CB -0.894 30.360 31.823 -0.947 0.000 0.651 111 V HN 0.263 nan 8.190 nan 0.000 0.449 112 T N -0.160 114.128 114.554 -0.443 0.000 2.665 112 T HA -0.250 4.176 4.350 0.127 0.000 0.268 112 T C 2.058 176.342 174.700 -0.693 0.000 1.035 112 T CA 1.824 63.536 62.100 -0.647 0.000 1.151 112 T CB -0.293 68.168 68.868 -0.679 0.000 0.862 112 T HN 0.417 nan 8.240 nan 0.000 0.438 113 R N 0.961 121.273 120.500 -0.312 0.000 2.105 113 R HA -0.031 4.386 4.340 0.127 0.000 0.239 113 R C 2.449 178.676 176.300 -0.122 0.000 1.135 113 R CA 1.274 57.283 56.100 -0.152 0.000 0.967 113 R CB -0.244 30.004 30.300 -0.086 0.000 0.861 113 R HN 0.400 nan 8.270 nan 0.000 0.442 114 N N 0.570 119.181 118.700 -0.147 0.000 2.216 114 N HA -0.060 4.756 4.740 0.127 0.000 0.183 114 N C 1.884 177.411 175.510 0.028 0.000 1.017 114 N CA 0.981 54.010 53.050 -0.035 0.000 0.861 114 N CB 0.056 38.501 38.487 -0.070 0.000 0.986 114 N HN 0.217 nan 8.380 nan 0.000 0.428 115 I N 0.385 120.906 120.570 -0.081 0.000 2.252 115 I HA -0.226 4.021 4.170 0.127 0.000 0.245 115 I C 1.991 178.225 176.117 0.195 0.000 1.102 115 I CA 1.048 62.352 61.300 0.008 0.000 1.385 115 I CB -0.323 37.640 38.000 -0.062 0.000 1.064 115 I HN 0.055 nan 8.210 nan 0.000 0.414 116 F N -0.324 119.615 119.950 -0.019 0.000 2.134 116 F HA -0.313 4.289 4.527 0.126 0.000 0.299 116 F C 2.703 178.540 175.800 0.061 0.000 1.097 116 F CA 0.986 59.023 58.000 0.061 0.000 1.264 116 F CB -0.474 38.556 39.000 0.050 0.000 1.001 116 F HN 0.106 nan 8.300 nan 0.000 0.479 117 Y N 1.713 122.072 120.300 0.099 0.000 2.128 117 Y HA -0.210 4.418 4.550 0.130 0.000 0.284 117 Y C 2.420 178.202 175.900 -0.198 0.000 1.154 117 Y CA 1.465 59.542 58.100 -0.038 0.000 1.149 117 Y CB -0.625 37.790 38.460 -0.075 0.000 0.976 117 Y HN -0.146 nan 8.280 nan 0.000 0.505 118 R N 0.018 120.334 120.500 -0.307 0.000 2.189 118 R HA -0.054 4.362 4.340 0.127 0.000 0.223 118 R C 0.559 176.582 176.300 -0.461 0.000 1.092 118 R CA 1.152 56.980 56.100 -0.453 0.000 0.989 118 R CB -0.217 29.991 30.300 -0.153 0.000 0.876 118 R HN 0.457 nan 8.270 nan 0.000 0.457 119 N N 0.052 118.592 118.700 -0.266 0.000 2.338 119 N HA 0.082 4.899 4.740 0.127 0.000 0.251 119 N C -0.700 174.650 175.510 -0.266 0.000 1.199 119 N CA -0.012 52.969 53.050 -0.114 0.000 0.879 119 N CB 0.624 39.297 38.487 0.310 0.000 1.159 119 N HN 0.033 nan 8.380 nan 0.000 0.514 120 F N -0.557 119.161 119.950 -0.388 0.000 3.018 120 F HA -0.287 4.314 4.527 0.123 0.000 0.287 120 F C -0.492 174.985 175.800 -0.538 0.000 0.813 120 F CA 0.350 58.053 58.000 -0.496 0.000 1.209 120 F CB -2.677 35.942 39.000 -0.635 0.000 1.321 120 F HN 0.133 nan 8.300 nan 0.000 0.477 121 Y N -0.182 120.018 120.300 -0.168 0.000 2.457 121 Y HA 0.344 4.969 4.550 0.126 0.000 0.333 121 Y C 0.743 176.609 175.900 -0.056 0.000 1.119 121 Y CA -1.309 56.617 58.100 -0.289 0.000 1.143 121 Y CB 0.637 38.661 38.460 -0.726 0.000 1.230 121 Y HN -0.019 nan 8.280 nan 0.000 0.469 122 D N 3.359 123.864 120.400 0.175 0.000 2.450 122 D HA 0.004 4.721 4.640 0.127 0.000 0.247 122 D C -1.944 174.602 176.300 0.409 0.000 1.162 122 D CA -0.941 53.235 54.000 0.293 0.000 0.879 122 D CB 1.527 42.490 40.800 0.271 0.000 1.163 122 D HN 0.319 nan 8.370 nan 0.000 0.472 123 P HA -0.016 nan 4.420 nan 0.000 0.233 123 P C -0.029 177.270 177.300 -0.001 0.000 1.167 123 P CA 0.982 64.143 63.100 0.102 0.000 0.770 123 P CB 0.133 31.614 31.700 -0.366 0.000 0.837 124 Y N -1.964 118.578 120.300 0.403 0.000 2.701 124 Y HA 0.388 5.015 4.550 0.128 0.000 0.275 124 Y C 2.505 178.024 175.900 -0.634 0.000 1.133 124 Y CA 0.201 58.346 58.100 0.074 0.000 1.241 124 Y CB -1.164 37.528 38.460 0.387 0.000 1.389 124 Y HN -0.238 nan 8.280 nan 0.000 0.486 125 A N 2.559 125.048 122.820 -0.552 0.000 1.929 125 A HA -0.272 4.124 4.320 0.127 0.000 0.221 125 A C 1.972 179.022 177.584 -0.891 0.000 1.211 125 A CA 2.452 53.783 52.037 -1.178 0.000 0.657 125 A CB -1.620 17.129 19.000 -0.418 0.000 0.827 125 A HN 0.806 nan 8.150 nan 0.000 0.462 126 W N 0.793 121.948 121.300 -0.241 0.000 2.331 126 W HA -0.213 4.524 4.660 0.129 0.000 0.291 126 W C 1.785 178.245 176.519 -0.099 0.000 1.214 126 W CA 1.724 59.019 57.345 -0.084 0.000 1.228 126 W CB -1.647 27.940 29.460 0.212 0.000 1.135 126 W HN 0.606 nan 8.180 nan 0.000 0.537 127 S N -0.776 114.275 115.700 -1.081 0.000 2.562 127 S HA -0.015 4.531 4.470 0.127 0.000 0.221 127 S C 1.258 175.699 174.600 -0.265 0.000 0.975 127 S CA 0.770 58.474 58.200 -0.827 0.000 0.918 127 S CB -1.034 61.423 63.200 -1.238 0.000 0.772 127 S HN 0.600 nan 8.310 nan 0.000 0.531 128 W N 0.510 121.664 121.300 -0.244 0.000 2.977 128 W HA 0.490 5.226 4.660 0.128 0.000 0.236 128 W C 0.079 176.511 176.519 -0.144 0.000 1.053 128 W CA -0.514 56.724 57.345 -0.179 0.000 1.375 128 W CB -0.091 29.265 29.460 -0.174 0.000 0.814 128 W HN -0.019 nan 8.180 nan 0.000 0.713 129 Q N 2.086 121.614 119.800 -0.454 0.000 2.421 129 Q HA 0.015 4.432 4.340 0.127 0.000 0.255 129 Q C -0.037 175.824 176.000 -0.231 0.000 1.013 129 Q CA 0.529 56.117 55.803 -0.358 0.000 0.895 129 Q CB -0.003 28.344 28.738 -0.651 0.000 1.271 129 Q HN 0.212 nan 8.270 nan 0.000 0.460 130 H N 1.536 120.622 119.070 0.026 0.000 2.756 130 H HA -0.178 4.454 4.556 0.127 0.000 0.315 130 H C -0.615 174.714 175.328 0.003 0.000 1.210 130 H CA 0.897 56.953 56.048 0.013 0.000 1.150 130 H CB -1.878 27.883 29.762 -0.001 0.000 1.463 130 H HN 0.894 nan 8.280 nan 0.000 0.427 131 D N -1.679 118.759 120.400 0.062 0.000 2.882 131 D HA -0.176 4.540 4.640 0.127 0.000 0.229 131 D C 0.278 176.575 176.300 -0.005 0.000 1.167 131 D CA 1.031 55.042 54.000 0.019 0.000 0.759 131 D CB -1.019 39.790 40.800 0.015 0.000 1.088 131 D HN 0.504 nan 8.370 nan 0.000 0.425 132 N N 0.034 118.737 118.700 0.006 0.000 2.445 132 N HA 0.554 5.370 4.740 0.127 0.000 0.264 132 N C 0.432 175.911 175.510 -0.051 0.000 1.227 132 N CA 0.030 53.067 53.050 -0.022 0.000 0.963 132 N CB 1.285 39.769 38.487 -0.005 0.000 1.188 132 N HN 0.293 nan 8.380 nan 0.000 0.491 133 S N -1.056 114.601 115.700 -0.072 0.000 2.672 133 S HA 0.801 5.348 4.470 0.127 0.000 0.271 133 S C -1.168 173.407 174.600 -0.042 0.000 1.171 133 S CA -1.063 57.086 58.200 -0.086 0.000 0.817 133 S CB 2.176 65.285 63.200 -0.150 0.000 1.150 133 S HN 0.734 nan 8.310 nan 0.000 0.478 134 R N -0.843 119.655 120.500 -0.004 0.000 2.799 134 R HA 0.855 5.271 4.340 0.127 0.000 0.270 134 R C -2.000 174.443 176.300 0.239 0.000 1.010 134 R CA -0.769 55.398 56.100 0.113 0.000 0.916 134 R CB 0.986 31.359 30.300 0.122 0.000 1.228 134 R HN 0.635 nan 8.270 nan 0.000 0.469 135 W N 0.357 121.701 121.300 0.072 0.000 2.988 135 W HA 0.502 5.238 4.660 0.127 0.000 0.355 135 W C -1.782 174.785 176.519 0.081 0.000 1.233 135 W CA -0.562 56.832 57.345 0.083 0.000 1.176 135 W CB 2.221 31.774 29.460 0.155 0.000 1.477 135 W HN 0.719 nan 8.180 nan 0.000 0.582 136 D N 1.779 122.113 120.400 -0.110 0.000 2.764 136 D HA 0.228 4.945 4.640 0.127 0.000 0.227 136 D C 0.347 176.341 176.300 -0.510 0.000 1.347 136 D CA -0.284 53.587 54.000 -0.214 0.000 0.953 136 D CB 1.518 42.258 40.800 -0.100 0.000 1.476 136 D HN 0.393 nan 8.370 nan 0.000 0.585 137 L N 2.962 123.948 121.223 -0.394 0.000 2.362 137 L HA -0.100 4.316 4.340 0.127 0.000 0.219 137 L C 2.183 178.850 176.870 -0.338 0.000 1.134 137 L CA 0.330 54.959 54.840 -0.351 0.000 0.807 137 L CB -0.161 41.899 42.059 0.002 0.000 0.927 137 L HN 0.446 nan 8.230 nan 0.000 0.447 138 L N 0.274 121.119 121.223 -0.629 0.000 1.971 138 L HA -0.287 4.129 4.340 0.127 0.000 0.215 138 L C 1.964 178.604 176.870 -0.385 0.000 1.072 138 L CA 2.079 56.479 54.840 -0.733 0.000 0.758 138 L CB -0.744 40.867 42.059 -0.745 0.000 0.889 138 L HN 0.207 nan 8.230 nan 0.000 0.433 139 D N -1.069 119.137 120.400 -0.323 0.000 2.310 139 D HA -0.103 4.613 4.640 0.127 0.000 0.212 139 D C 2.304 178.503 176.300 -0.168 0.000 0.965 139 D CA 1.081 54.935 54.000 -0.243 0.000 0.879 139 D CB 0.020 40.720 40.800 -0.166 0.000 0.921 139 D HN 0.304 nan 8.370 nan 0.000 0.510 140 V N 0.866 120.667 119.914 -0.189 0.000 2.453 140 V HA -0.206 3.990 4.120 0.127 0.000 0.247 140 V C 2.385 178.517 176.094 0.063 0.000 1.048 140 V CA 1.030 63.279 62.300 -0.085 0.000 1.049 140 V CB -0.203 31.470 31.823 -0.250 0.000 0.672 140 V HN 0.191 nan 8.190 nan 0.000 0.457 141 M N -0.487 119.166 119.600 0.088 0.000 2.132 141 M HA -0.118 4.438 4.480 0.127 0.000 0.263 141 M C 2.279 178.698 176.300 0.198 0.000 1.065 141 M CA 1.662 57.157 55.300 0.326 0.000 1.122 141 M CB -1.282 31.606 32.600 0.479 0.000 1.365 141 M HN 0.263 nan 8.290 nan 0.000 0.411 142 R N -0.111 120.243 120.500 -0.243 0.000 2.081 142 R HA -0.042 4.374 4.340 0.127 0.000 0.235 142 R C 2.317 178.546 176.300 -0.118 0.000 1.131 142 R CA 1.501 57.309 56.100 -0.487 0.000 0.960 142 R CB -0.522 29.376 30.300 -0.669 0.000 0.856 142 R HN 0.397 nan 8.270 nan 0.000 0.436 143 A N 0.303 123.091 122.820 -0.054 0.000 1.930 143 A HA -0.199 4.197 4.320 0.127 0.000 0.217 143 A C 2.345 179.960 177.584 0.052 0.000 1.175 143 A CA 1.426 53.468 52.037 0.009 0.000 0.627 143 A CB -0.914 18.116 19.000 0.050 0.000 0.815 143 A HN 0.540 nan 8.150 nan 0.000 0.443 144 C N -1.756 117.627 119.300 0.138 0.000 2.453 144 C HA -0.095 4.442 4.460 0.127 0.000 0.277 144 C C 2.474 177.517 174.990 0.089 0.000 1.262 144 C CA 1.208 60.361 59.018 0.224 0.000 1.718 144 C CB -1.349 26.654 27.740 0.439 0.000 2.031 144 C HN 0.720 nan 8.230 nan 0.000 0.480 145 Y N 1.899 122.013 120.300 -0.309 0.000 2.181 145 Y HA -0.036 4.590 4.550 0.128 0.000 0.288 145 Y C 2.311 177.952 175.900 -0.431 0.000 1.146 145 Y CA 2.055 59.605 58.100 -0.916 0.000 1.164 145 Y CB -0.612 37.161 38.460 -1.145 0.000 0.982 145 Y HN 0.307 nan 8.280 nan 0.000 0.515 146 A N -0.042 122.622 122.820 -0.260 0.000 1.897 146 A HA -0.033 4.363 4.320 0.127 0.000 0.215 146 A C 2.145 179.582 177.584 -0.246 0.000 1.181 146 A CA 1.757 53.633 52.037 -0.269 0.000 0.620 146 A CB -0.763 18.186 19.000 -0.084 0.000 0.821 146 A HN 0.540 nan 8.150 nan 0.000 0.443 147 L N -2.044 119.091 121.223 -0.147 0.000 2.286 147 L HA 0.188 4.604 4.340 0.127 0.000 0.203 147 L C 0.552 177.377 176.870 -0.074 0.000 1.068 147 L CA 0.211 54.990 54.840 -0.101 0.000 0.811 147 L CB 0.077 42.107 42.059 -0.049 0.000 0.989 147 L HN 0.091 nan 8.230 nan 0.000 0.467 148 R N -0.222 120.262 120.500 -0.027 0.000 2.639 148 R HA 0.249 4.665 4.340 0.127 0.000 0.273 148 R C -2.244 174.122 176.300 0.109 0.000 1.732 148 R CA -1.381 54.740 56.100 0.034 0.000 1.586 148 R CB 0.614 30.962 30.300 0.080 0.000 1.263 148 R HN -0.046 nan 8.270 nan 0.000 0.615 149 P HA -0.135 nan 4.420 nan 0.000 0.217 149 P C -0.204 177.330 177.300 0.389 0.000 1.150 149 P CA 1.018 64.245 63.100 0.211 0.000 0.832 149 P CB 0.330 31.990 31.700 -0.068 0.000 0.787 150 E N -0.511 119.807 120.200 0.196 0.000 2.604 150 E HA 0.209 4.635 4.350 0.127 0.000 0.267 150 E C 1.643 178.333 176.600 0.151 0.000 0.970 150 E CA 1.665 58.155 56.400 0.151 0.000 0.956 150 E CB -0.892 28.862 29.700 0.090 0.000 0.939 150 E HN 0.302 nan 8.360 nan 0.000 0.465 151 G N 1.523 110.379 108.800 0.093 0.000 2.179 151 G HA2 -0.284 3.753 3.960 0.127 0.000 0.260 151 G HA3 -0.284 3.753 3.960 0.127 0.000 0.260 151 G C 0.216 175.104 174.900 -0.021 0.000 0.977 151 G CA 0.197 45.321 45.100 0.041 0.000 0.641 151 G HN 0.411 nan 8.290 nan 0.000 0.533 152 I N 0.618 121.159 120.570 -0.048 0.000 2.619 152 I HA 0.313 4.559 4.170 0.127 0.000 0.292 152 I C -0.951 174.844 176.117 -0.537 0.000 1.100 152 I CA -1.112 59.980 61.300 -0.347 0.000 1.043 152 I CB 1.951 39.604 38.000 -0.579 0.000 1.239 152 I HN -0.076 nan 8.210 nan 0.000 0.420 153 N N 4.970 123.363 118.700 -0.511 0.000 2.434 153 N HA 0.264 5.081 4.740 0.127 0.000 0.272 153 N C -1.629 173.590 175.510 -0.486 0.000 1.040 153 N CA -0.211 52.635 53.050 -0.340 0.000 0.956 153 N CB 1.028 39.410 38.487 -0.176 0.000 1.108 153 N HN 0.387 nan 8.380 nan 0.000 0.481 154 W N 2.303 123.623 121.300 0.034 0.000 2.361 154 W HA 0.390 5.126 4.660 0.127 0.000 0.314 154 W C -1.944 174.522 176.519 -0.087 0.000 1.041 154 W CA -1.693 55.641 57.345 -0.020 0.000 1.241 154 W CB 0.399 29.903 29.460 0.073 0.000 1.279 154 W HN 0.333 nan 8.180 nan 0.000 0.436 155 P HA -0.018 nan 4.420 nan 0.000 0.265 155 P C -0.170 177.092 177.300 -0.064 0.000 1.193 155 P CA 0.156 63.235 63.100 -0.036 0.000 0.765 155 P CB 0.755 32.420 31.700 -0.058 0.000 0.823 161 L N 0.524 121.757 121.223 0.017 0.000 2.230 161 L HA 0.650 5.067 4.340 0.127 0.000 0.255 161 L C -2.255 174.576 176.870 -0.066 0.000 1.039 161 L CA -2.725 52.125 54.840 0.017 0.000 0.846 161 L CB 2.719 44.816 42.059 0.063 0.000 1.419 161 L HN 0.126 nan 8.230 nan 0.000 0.435 162 P HA 0.062 nan 4.420 nan 0.000 0.271 162 P C -1.013 176.005 177.300 -0.469 0.000 1.226 162 P CA 0.070 62.890 63.100 -0.468 0.000 0.765 162 P CB 0.927 32.069 31.700 -0.931 0.000 0.835 163 S N 2.532 117.967 115.700 -0.442 0.000 2.462 163 S HA 0.494 5.040 4.470 0.127 0.000 0.294 163 S C -0.349 174.000 174.600 -0.418 0.000 1.144 163 S CA -0.543 57.523 58.200 -0.224 0.000 1.088 163 S CB -0.120 63.123 63.200 0.071 0.000 1.009 163 S HN 0.244 nan 8.310 nan 0.000 0.484 164 F N 2.646 122.660 119.950 0.106 0.000 2.735 164 F HA 0.398 5.001 4.527 0.127 0.000 0.304 164 F C 1.152 177.049 175.800 0.162 0.000 1.119 164 F CA -0.620 57.469 58.000 0.149 0.000 1.280 164 F CB 0.431 39.501 39.000 0.116 0.000 0.994 164 F HN 0.291 nan 8.300 nan 0.000 0.520 165 R N 0.992 121.578 120.500 0.143 0.000 2.491 165 R HA 0.088 4.505 4.340 0.127 0.000 0.283 165 R C 1.319 177.551 176.300 -0.112 0.000 1.072 165 R CA -0.332 55.749 56.100 -0.032 0.000 1.048 165 R CB 0.819 30.885 30.300 -0.390 0.000 0.983 165 R HN 0.223 nan 8.270 nan 0.000 0.450 166 L N 3.800 124.900 121.223 -0.204 0.000 2.013 166 L HA -0.254 4.162 4.340 0.127 0.000 0.212 166 L C 1.477 178.153 176.870 -0.324 0.000 1.073 166 L CA 2.029 56.592 54.840 -0.461 0.000 0.753 166 L CB -0.310 41.361 42.059 -0.647 0.000 0.890 166 L HN 0.631 nan 8.230 nan 0.000 0.432 167 E N -1.098 118.966 120.200 -0.228 0.000 2.070 167 E HA -0.262 4.164 4.350 0.127 0.000 0.197 167 E C 2.061 178.686 176.600 0.041 0.000 1.004 167 E CA 2.086 58.470 56.400 -0.027 0.000 0.805 167 E CB -0.481 29.207 29.700 -0.020 0.000 0.744 167 E HN 0.703 nan 8.360 nan 0.000 0.451 168 H N -0.163 118.884 119.070 -0.038 0.000 2.353 168 H HA -0.029 4.604 4.556 0.128 0.000 0.300 168 H C 2.139 177.419 175.328 -0.080 0.000 1.090 168 H CA 0.802 56.822 56.048 -0.046 0.000 1.327 168 H CB -0.035 29.704 29.762 -0.039 0.000 1.383 168 H HN 0.060 nan 8.280 nan 0.000 0.508 169 L N 0.567 121.799 121.223 0.015 0.000 2.046 169 L HA -0.168 4.248 4.340 0.127 0.000 0.208 169 L C 2.896 179.690 176.870 -0.126 0.000 1.077 169 L CA 1.659 56.454 54.840 -0.075 0.000 0.747 169 L CB -0.629 41.380 42.059 -0.083 0.000 0.896 169 L HN 0.510 nan 8.230 nan 0.000 0.432 170 T N -2.634 111.832 114.554 -0.146 0.000 2.737 170 T HA -0.191 4.235 4.350 0.127 0.000 0.265 170 T C 1.827 176.480 174.700 -0.078 0.000 1.038 170 T CA 0.966 62.978 62.100 -0.148 0.000 1.144 170 T CB -0.223 68.522 68.868 -0.205 0.000 0.866 170 T HN 0.253 nan 8.240 nan 0.000 0.434 171 K N 1.769 122.152 120.400 -0.029 0.000 2.026 171 K HA 0.164 4.561 4.320 0.127 0.000 0.208 171 K C 2.759 179.333 176.600 -0.044 0.000 1.048 171 K CA 1.195 57.473 56.287 -0.015 0.000 0.929 171 K CB -0.535 31.977 32.500 0.020 0.000 0.713 171 K HN 0.426 nan 8.250 nan 0.000 0.439 172 A N 1.584 124.371 122.820 -0.055 0.000 2.178 172 A HA -0.116 4.280 4.320 0.127 0.000 0.218 172 A C 0.998 178.517 177.584 -0.109 0.000 1.157 172 A CA 1.183 53.173 52.037 -0.079 0.000 0.689 172 A CB -0.179 18.768 19.000 -0.089 0.000 0.787 172 A HN 0.284 nan 8.150 nan 0.000 0.465 173 N N -0.997 117.633 118.700 -0.116 0.000 2.433 173 N HA 0.218 5.034 4.740 0.127 0.000 0.270 173 N C 0.756 176.207 175.510 -0.099 0.000 1.354 173 N CA 0.573 53.546 53.050 -0.128 0.000 0.889 173 N CB 0.710 39.093 38.487 -0.174 0.000 1.285 173 N HN 0.460 nan 8.380 nan 0.000 0.503 174 G N 1.416 110.170 108.800 -0.076 0.000 2.296 174 G HA2 -0.288 3.748 3.960 0.127 0.000 0.282 174 G HA3 -0.288 3.748 3.960 0.127 0.000 0.282 174 G C 0.108 174.969 174.900 -0.065 0.000 1.014 174 G CA 0.220 45.283 45.100 -0.062 0.000 0.812 174 G HN 0.423 nan 8.290 nan 0.000 0.508 175 I N 1.157 121.683 120.570 -0.072 0.000 2.315 175 I HA 0.205 4.451 4.170 0.127 0.000 0.291 175 I C 0.940 177.031 176.117 -0.043 0.000 1.006 175 I CA -0.775 60.480 61.300 -0.075 0.000 1.265 175 I CB 1.002 38.936 38.000 -0.109 0.000 1.387 175 I HN 0.400 nan 8.210 nan 0.000 0.475 176 E N 5.988 126.164 120.200 -0.040 0.000 2.383 176 E HA -0.079 4.348 4.350 0.127 0.000 0.257 176 E C -0.587 176.038 176.600 0.041 0.000 1.079 176 E CA 0.064 56.453 56.400 -0.017 0.000 0.934 176 E CB 0.298 29.972 29.700 -0.045 0.000 0.978 176 E HN 0.507 nan 8.360 nan 0.000 0.462 177 H N 2.489 121.512 119.070 -0.077 0.000 2.379 177 H HA 0.227 4.859 4.556 0.127 0.000 0.229 177 H C -1.306 173.984 175.328 -0.063 0.000 1.423 177 H CA -0.560 55.440 56.048 -0.080 0.000 1.375 177 H CB 0.329 30.031 29.762 -0.101 0.000 1.592 177 H HN 0.449 nan 8.280 nan 0.000 0.507 178 S N 1.249 116.859 115.700 -0.151 0.000 2.646 178 S HA 0.285 4.831 4.470 0.127 0.000 0.276 178 S C 0.305 174.776 174.600 -0.216 0.000 1.222 178 S CA -0.290 57.806 58.200 -0.173 0.000 1.014 178 S CB 0.359 63.507 63.200 -0.087 0.000 0.991 178 S HN 0.838 nan 8.310 nan 0.000 0.533 179 N N 0.180 118.775 118.700 -0.175 0.000 2.780 179 N HA -0.144 4.673 4.740 0.127 0.000 0.248 179 N C -0.007 175.385 175.510 -0.196 0.000 1.102 179 N CA 0.818 53.790 53.050 -0.129 0.000 0.697 179 N CB -1.967 36.479 38.487 -0.068 0.000 1.028 179 N HN 0.795 nan 8.380 nan 0.000 0.554 180 A N -0.349 122.257 122.820 -0.357 0.000 2.475 180 A HA 0.179 4.576 4.320 0.127 0.000 0.239 180 A C 1.252 178.767 177.584 -0.115 0.000 1.087 180 A CA 0.923 52.693 52.037 -0.446 0.000 0.779 180 A CB -0.000 18.692 19.000 -0.513 0.000 1.036 180 A HN 0.562 nan 8.150 nan 0.000 0.506 181 H N -1.074 117.966 119.070 -0.050 0.000 2.992 181 H HA -0.139 4.493 4.556 0.127 0.000 0.266 181 H C -0.109 175.199 175.328 -0.034 0.000 1.200 181 H CA 1.390 57.422 56.048 -0.027 0.000 1.135 181 H CB -1.031 28.712 29.762 -0.032 0.000 1.282 181 H HN 0.861 nan 8.280 nan 0.000 0.351 182 D N -0.119 120.294 120.400 0.022 0.000 2.381 182 D HA 0.459 5.175 4.640 0.127 0.000 0.235 182 D C 1.264 177.536 176.300 -0.046 0.000 1.068 182 D CA 0.417 54.414 54.000 -0.005 0.000 0.832 182 D CB 1.201 41.999 40.800 -0.004 0.000 1.101 182 D HN 0.153 nan 8.370 nan 0.000 0.515 183 A N 4.651 127.415 122.820 -0.094 0.000 1.894 183 A HA -0.321 4.075 4.320 0.127 0.000 0.220 183 A C 2.021 179.490 177.584 -0.192 0.000 1.237 183 A CA 2.569 54.504 52.037 -0.170 0.000 0.660 183 A CB -0.676 18.161 19.000 -0.272 0.000 0.835 183 A HN 0.729 nan 8.150 nan 0.000 0.461 184 M N -0.068 119.427 119.600 -0.175 0.000 2.073 184 M HA -0.146 4.411 4.480 0.127 0.000 0.258 184 M C 2.176 178.426 176.300 -0.084 0.000 1.070 184 M CA 2.334 57.533 55.300 -0.168 0.000 1.103 184 M CB -0.655 31.904 32.600 -0.069 0.000 1.321 184 M HN 0.439 nan 8.290 nan 0.000 0.405 185 A N -0.519 122.317 122.820 0.027 0.000 1.902 185 A HA -0.179 4.217 4.320 0.127 0.000 0.217 185 A C 1.888 179.551 177.584 0.132 0.000 1.181 185 A CA 2.153 54.269 52.037 0.132 0.000 0.623 185 A CB -1.148 17.893 19.000 0.069 0.000 0.818 185 A HN 0.605 nan 8.150 nan 0.000 0.443 186 D N -0.439 119.989 120.400 0.047 0.000 2.178 186 D HA -0.080 4.636 4.640 0.127 0.000 0.201 186 D C 1.992 178.205 176.300 -0.146 0.000 0.980 186 D CA 1.179 55.155 54.000 -0.040 0.000 0.842 186 D CB -0.293 40.462 40.800 -0.075 0.000 0.948 186 D HN 0.217 nan 8.370 nan 0.000 0.472 187 V N 0.109 119.915 119.914 -0.179 0.000 2.358 187 V HA -0.243 3.954 4.120 0.127 0.000 0.246 187 V C 1.963 177.882 176.094 -0.291 0.000 1.047 187 V CA 1.327 63.481 62.300 -0.244 0.000 1.035 187 V CB -0.637 30.988 31.823 -0.330 0.000 0.658 187 V HN 0.270 nan 8.190 nan 0.000 0.452 188 Y N 0.217 120.404 120.300 -0.188 0.000 2.224 188 Y HA -0.193 4.433 4.550 0.127 0.000 0.289 188 Y C 2.513 178.257 175.900 -0.260 0.000 1.146 188 Y CA 1.059 59.033 58.100 -0.210 0.000 1.182 188 Y CB -0.259 38.124 38.460 -0.128 0.000 0.983 188 Y HN 0.242 nan 8.280 nan 0.000 0.524 189 A N -0.774 121.980 122.820 -0.111 0.000 2.014 189 A HA -0.129 4.267 4.320 0.127 0.000 0.218 189 A C 2.150 179.535 177.584 -0.331 0.000 1.163 189 A CA 1.898 53.763 52.037 -0.288 0.000 0.652 189 A CB -0.896 17.733 19.000 -0.619 0.000 0.808 189 A HN 0.364 nan 8.150 nan 0.000 0.449 190 T N 0.278 114.648 114.554 -0.306 0.000 2.812 190 T HA -0.025 4.401 4.350 0.127 0.000 0.264 190 T C 1.794 176.280 174.700 -0.357 0.000 1.042 190 T CA 1.312 63.263 62.100 -0.248 0.000 1.140 190 T CB -0.349 68.487 68.868 -0.053 0.000 0.870 190 T HN 0.412 nan 8.240 nan 0.000 0.445 191 I N 1.539 121.737 120.570 -0.620 0.000 2.208 191 I HA -0.225 4.021 4.170 0.127 0.000 0.245 191 I C 2.937 178.759 176.117 -0.491 0.000 1.097 191 I CA 1.197 61.957 61.300 -0.901 0.000 1.363 191 I CB -0.488 37.021 38.000 -0.820 0.000 1.051 191 I HN 0.203 nan 8.210 nan 0.000 0.413 192 A N 0.499 123.132 122.820 -0.312 0.000 1.908 192 A HA -0.226 4.170 4.320 0.127 0.000 0.218 192 A C 2.335 179.797 177.584 -0.203 0.000 1.181 192 A CA 1.553 53.461 52.037 -0.216 0.000 0.627 192 A CB -0.446 18.446 19.000 -0.179 0.000 0.818 192 A HN 0.286 nan 8.150 nan 0.000 0.445 193 M N -0.498 118.972 119.600 -0.218 0.000 2.175 193 M HA -0.085 4.472 4.480 0.127 0.000 0.264 193 M C 2.509 178.746 176.300 -0.103 0.000 1.063 193 M CA 1.476 56.685 55.300 -0.153 0.000 1.119 193 M CB -1.528 30.982 32.600 -0.150 0.000 1.377 193 M HN 0.498 nan 8.290 nan 0.000 0.415 194 A N 0.231 122.942 122.820 -0.182 0.000 1.877 194 A HA -0.192 4.205 4.320 0.127 0.000 0.216 194 A C 2.305 179.798 177.584 -0.150 0.000 1.186 194 A CA 1.752 53.675 52.037 -0.191 0.000 0.620 194 A CB -0.577 18.033 19.000 -0.649 0.000 0.822 194 A HN 0.444 nan 8.150 nan 0.000 0.443 195 K N -1.035 119.266 120.400 -0.165 0.000 2.063 195 K HA -0.141 4.255 4.320 0.127 0.000 0.208 195 K C 1.946 178.510 176.600 -0.058 0.000 1.048 195 K CA 1.422 57.707 56.287 -0.003 0.000 0.928 195 K CB -0.375 32.119 32.500 -0.012 0.000 0.713 195 K HN 0.390 nan 8.250 nan 0.000 0.442 196 L N 0.897 122.074 121.223 -0.077 0.000 1.989 196 L HA -0.187 4.230 4.340 0.127 0.000 0.211 196 L C 2.038 178.885 176.870 -0.040 0.000 1.071 196 L CA 1.570 56.369 54.840 -0.069 0.000 0.749 196 L CB -0.414 41.590 42.059 -0.092 0.000 0.890 196 L HN -0.091 nan 8.230 nan 0.000 0.431 197 V N -0.120 119.794 119.914 0.000 0.000 2.343 197 V HA -0.297 3.899 4.120 0.127 0.000 0.247 197 V C 2.615 178.712 176.094 0.005 0.000 1.051 197 V CA 2.057 64.414 62.300 0.095 0.000 1.036 197 V CB -0.765 31.222 31.823 0.274 0.000 0.654 197 V HN 0.541 nan 8.190 nan 0.000 0.451 198 K N -0.367 119.853 120.400 -0.300 0.000 2.147 198 K HA -0.172 4.224 4.320 0.127 0.000 0.205 198 K C 2.083 178.572 176.600 -0.186 0.000 1.049 198 K CA 1.810 57.762 56.287 -0.558 0.000 0.936 198 K CB -0.136 31.872 32.500 -0.820 0.000 0.722 198 K HN 0.500 nan 8.250 nan 0.000 0.446 199 T N 0.721 115.211 114.554 -0.107 0.000 2.770 199 T HA 0.017 4.443 4.350 0.127 0.000 0.258 199 T C 1.667 176.363 174.700 -0.007 0.000 1.039 199 T CA 0.702 62.771 62.100 -0.050 0.000 1.143 199 T CB 0.031 68.872 68.868 -0.045 0.000 0.866 199 T HN 0.190 nan 8.240 nan 0.000 0.428 200 R N 0.706 121.212 120.500 0.011 0.000 2.275 200 R HA 0.216 4.633 4.340 0.127 0.000 0.199 200 R C 0.606 176.957 176.300 0.085 0.000 0.989 200 R CA 0.627 56.752 56.100 0.041 0.000 1.016 200 R CB 0.039 30.361 30.300 0.037 0.000 0.918 200 R HN 0.269 nan 8.270 nan 0.000 0.473 201 Q N -1.157 118.711 119.800 0.114 0.000 2.781 201 Q HA 0.230 4.646 4.340 0.127 0.000 0.316 201 Q C -2.259 173.870 176.000 0.214 0.000 0.768 201 Q CA -1.474 54.429 55.803 0.168 0.000 1.035 201 Q CB 1.238 30.107 28.738 0.219 0.000 1.466 201 Q HN -0.073 nan 8.270 nan 0.000 0.379 202 P HA -0.256 nan 4.420 nan 0.000 0.217 202 P C 0.896 178.356 177.300 0.267 0.000 1.162 202 P CA 1.414 64.621 63.100 0.178 0.000 0.901 202 P CB 0.364 32.126 31.700 0.103 0.000 0.793 203 R N -0.991 119.638 120.500 0.214 0.000 2.081 203 R HA -0.060 4.356 4.340 0.127 0.000 0.235 203 R C 2.274 178.740 176.300 0.277 0.000 1.131 203 R CA 0.985 57.218 56.100 0.221 0.000 0.960 203 R CB -2.000 28.391 30.300 0.151 0.000 0.856 203 R HN 0.266 nan 8.270 nan 0.000 0.436 204 L N 0.255 121.636 121.223 0.263 0.000 2.109 204 L HA -0.025 4.391 4.340 0.127 0.000 0.207 204 L C 2.159 179.266 176.870 0.395 0.000 1.086 204 L CA 1.256 56.261 54.840 0.274 0.000 0.760 204 L CB -0.573 41.615 42.059 0.214 0.000 0.910 204 L HN 0.004 nan 8.230 nan 0.000 0.437 205 F N 0.596 120.723 119.950 0.295 0.000 2.069 205 F HA -0.266 4.337 4.527 0.127 0.000 0.298 205 F C 2.266 178.324 175.800 0.430 0.000 1.113 205 F CA 2.220 60.444 58.000 0.373 0.000 1.214 205 F CB -0.352 38.831 39.000 0.304 0.000 0.978 205 F HN 0.201 nan 8.300 nan 0.000 0.474 206 D N -0.985 119.737 120.400 0.538 0.000 2.117 206 D HA -0.254 4.462 4.640 0.127 0.000 0.197 206 D C 2.025 178.542 176.300 0.362 0.000 0.987 206 D CA 1.589 55.842 54.000 0.422 0.000 0.829 206 D CB -0.790 40.221 40.800 0.353 0.000 0.961 206 D HN 0.416 nan 8.370 nan 0.000 0.460 207 Y N 1.657 122.110 120.300 0.256 0.000 2.097 207 Y HA -0.205 4.421 4.550 0.127 0.000 0.282 207 Y C 2.375 178.430 175.900 0.260 0.000 1.152 207 Y CA 1.407 59.648 58.100 0.234 0.000 1.136 207 Y CB -0.388 38.136 38.460 0.106 0.000 0.975 207 Y HN -0.109 nan 8.280 nan 0.000 0.498 208 L N -1.421 120.044 121.223 0.402 0.000 2.046 208 L HA -0.223 4.193 4.340 0.127 0.000 0.208 208 L C 2.316 179.298 176.870 0.188 0.000 1.077 208 L CA 1.499 56.553 54.840 0.357 0.000 0.747 208 L CB -0.782 41.546 42.059 0.449 0.000 0.896 208 L HN 0.275 nan 8.230 nan 0.000 0.432 209 F N 1.388 121.254 119.950 -0.140 0.000 2.102 209 F HA -0.241 4.362 4.527 0.127 0.000 0.298 209 F C 2.771 178.310 175.800 -0.435 0.000 1.105 209 F CA 1.990 59.598 58.000 -0.654 0.000 1.239 209 F CB -0.516 38.167 39.000 -0.529 0.000 0.991 209 F HN 0.134 nan 8.300 nan 0.000 0.474 210 T N -3.311 111.091 114.554 -0.253 0.000 3.072 210 T HA -0.122 4.305 4.350 0.127 0.000 0.266 210 T C 0.994 175.379 174.700 -0.525 0.000 1.127 210 T CA 1.413 63.278 62.100 -0.391 0.000 1.107 210 T CB -0.760 67.984 68.868 -0.206 0.000 0.910 210 T HN 0.419 nan 8.240 nan 0.000 0.513 211 H N 0.449 119.288 119.070 -0.385 0.000 2.505 211 H HA 0.371 5.003 4.556 0.127 0.000 0.286 211 H C 2.067 177.264 175.328 -0.218 0.000 1.072 211 H CA -0.333 55.531 56.048 -0.307 0.000 1.141 211 H CB 0.177 29.719 29.762 -0.366 0.000 1.550 211 H HN 0.478 nan 8.280 nan 0.000 0.547 212 R N -0.400 119.941 120.500 -0.264 0.000 2.127 212 R HA 0.041 4.458 4.340 0.127 0.000 0.217 212 R C -0.090 176.093 176.300 -0.195 0.000 1.074 212 R CA 0.366 56.335 56.100 -0.218 0.000 0.991 212 R CB 0.065 30.042 30.300 -0.538 0.000 0.895 212 R HN 0.029 nan 8.270 nan 0.000 0.450 213 N N 2.245 120.773 118.700 -0.287 0.000 2.530 213 N HA -0.028 4.788 4.740 0.127 0.000 0.273 213 N C 0.313 175.719 175.510 -0.173 0.000 1.173 213 N CA 0.057 52.956 53.050 -0.252 0.000 0.967 213 N CB 1.482 39.774 38.487 -0.326 0.000 1.109 213 N HN 0.196 nan 8.380 nan 0.000 0.453 214 K N 1.944 122.242 120.400 -0.170 0.000 2.077 214 K HA -0.247 4.149 4.320 0.127 0.000 0.213 214 K C 1.135 177.748 176.600 0.022 0.000 1.051 214 K CA 1.765 58.002 56.287 -0.084 0.000 0.929 214 K CB -0.132 32.290 32.500 -0.131 0.000 0.715 214 K HN 0.607 nan 8.250 nan 0.000 0.451 215 H N -1.072 117.931 119.070 -0.111 0.000 2.423 215 H HA -0.031 4.601 4.556 0.127 0.000 0.297 215 H C 1.997 177.260 175.328 -0.108 0.000 1.075 215 H CA 0.467 56.450 56.048 -0.108 0.000 1.342 215 H CB 0.278 29.968 29.762 -0.121 0.000 1.395 215 H HN 0.043 nan 8.280 nan 0.000 0.530 216 K N 1.111 121.491 120.400 -0.033 0.000 2.186 216 K HA 0.011 4.407 4.320 0.127 0.000 0.202 216 K C 2.042 178.624 176.600 -0.031 0.000 1.052 216 K CA 0.369 56.581 56.287 -0.126 0.000 0.965 216 K CB -0.010 32.288 32.500 -0.338 0.000 0.746 216 K HN 0.296 nan 8.250 nan 0.000 0.457 217 L N -0.045 121.182 121.223 0.006 0.000 2.093 217 L HA -0.135 4.281 4.340 0.127 0.000 0.208 217 L C 2.461 179.381 176.870 0.082 0.000 1.085 217 L CA 0.771 55.648 54.840 0.063 0.000 0.755 217 L CB -0.277 41.815 42.059 0.056 0.000 0.904 217 L HN 0.108 nan 8.230 nan 0.000 0.435 218 M N -0.170 119.481 119.600 0.084 0.000 2.149 218 M HA -0.174 4.383 4.480 0.127 0.000 0.261 218 M C 2.250 178.601 176.300 0.084 0.000 1.064 218 M CA 1.964 57.331 55.300 0.111 0.000 1.102 218 M CB -0.380 32.264 32.600 0.073 0.000 1.369 218 M HN 0.225 nan 8.290 nan 0.000 0.408 219 A N -0.803 122.047 122.820 0.050 0.000 2.070 219 A HA -0.084 4.312 4.320 0.127 0.000 0.220 219 A C 2.059 179.677 177.584 0.058 0.000 1.159 219 A CA 1.267 53.328 52.037 0.040 0.000 0.656 219 A CB -0.897 18.114 19.000 0.019 0.000 0.800 219 A HN 0.546 nan 8.150 nan 0.000 0.453 220 L N -0.783 120.486 121.223 0.076 0.000 2.307 220 L HA 0.173 4.590 4.340 0.127 0.000 0.211 220 L C 0.247 177.134 176.870 0.029 0.000 1.099 220 L CA 0.115 54.996 54.840 0.069 0.000 0.816 220 L CB -0.134 41.984 42.059 0.099 0.000 0.952 220 L HN 0.242 nan 8.230 nan 0.000 0.455 221 I N 0.773 121.363 120.570 0.034 0.000 2.352 221 I HA 0.046 4.292 4.170 0.127 0.000 0.290 221 I C -0.351 175.769 176.117 0.005 0.000 1.036 221 I CA 0.114 61.407 61.300 -0.011 0.000 1.336 221 I CB 0.729 38.719 38.000 -0.016 0.000 1.407 221 I HN -0.067 nan 8.210 nan 0.000 0.497 222 D N 6.655 127.027 120.400 -0.047 0.000 2.404 222 D HA 0.194 4.910 4.640 0.127 0.000 0.267 222 D C 0.635 176.888 176.300 -0.079 0.000 1.194 222 D CA -0.386 53.596 54.000 -0.030 0.000 0.910 222 D CB 1.488 42.269 40.800 -0.031 0.000 1.090 222 D HN 0.218 nan 8.370 nan 0.000 0.511 223 V N 4.571 124.430 119.914 -0.091 0.000 2.295 223 V HA -0.110 4.087 4.120 0.127 0.000 0.246 223 V C -0.722 175.321 176.094 -0.086 0.000 1.049 223 V CA 1.518 63.723 62.300 -0.159 0.000 1.024 223 V CB -1.048 30.631 31.823 -0.240 0.000 0.648 223 V HN 0.464 nan 8.190 nan 0.000 0.447 224 P HA -0.201 nan 4.420 nan 0.000 0.215 224 P C 1.642 178.918 177.300 -0.040 0.000 1.157 224 P CA 1.556 64.643 63.100 -0.022 0.000 0.874 224 P CB -0.049 31.651 31.700 -0.000 0.000 0.790 225 Q N -2.142 117.631 119.800 -0.046 0.000 2.398 225 Q HA 0.188 4.605 4.340 0.127 0.000 0.204 225 Q C 0.548 176.503 176.000 -0.075 0.000 0.932 225 Q CA 0.096 55.867 55.803 -0.055 0.000 0.916 225 Q CB -0.123 28.585 28.738 -0.050 0.000 1.024 225 Q HN 0.135 nan 8.270 nan 0.000 0.504 226 M N 1.132 120.676 119.600 -0.092 0.000 2.537 226 M HA -0.206 4.350 4.480 0.127 0.000 0.205 226 M C -0.293 175.932 176.300 -0.125 0.000 0.450 226 M CA 0.514 55.746 55.300 -0.112 0.000 0.553 226 M CB -1.129 31.412 32.600 -0.098 0.000 2.046 226 M HN 0.077 nan 8.290 nan 0.000 0.797 227 K N 1.766 122.093 120.400 -0.121 0.000 2.447 227 K HA 0.206 4.603 4.320 0.127 0.000 0.281 227 K C -2.185 174.307 176.600 -0.180 0.000 1.031 227 K CA -0.999 55.205 56.287 -0.140 0.000 1.019 227 K CB 0.606 33.042 32.500 -0.106 0.000 0.918 227 K HN -0.078 nan 8.250 nan 0.000 0.476 228 P HA 0.081 nan 4.420 nan 0.000 0.269 228 P C -0.958 176.145 177.300 -0.329 0.000 1.209 228 P CA 0.057 62.937 63.100 -0.367 0.000 0.776 228 P CB 0.604 31.913 31.700 -0.651 0.000 0.876 229 L N 1.149 122.229 121.223 -0.238 0.000 2.415 229 L HA 0.482 4.898 4.340 0.127 0.000 0.256 229 L C -0.600 176.328 176.870 0.096 0.000 1.010 229 L CA -1.362 53.429 54.840 -0.081 0.000 0.826 229 L CB 2.165 44.214 42.059 -0.017 0.000 1.405 229 L HN -0.006 nan 8.230 nan 0.000 0.410 230 V N 0.337 120.371 119.914 0.200 0.000 2.498 230 V HA 0.304 4.501 4.120 0.127 0.000 0.279 230 V C -0.848 175.426 176.094 0.301 0.000 1.048 230 V CA -0.255 62.231 62.300 0.311 0.000 0.967 230 V CB 1.019 32.979 31.823 0.229 0.000 0.988 230 V HN 0.633 nan 8.190 nan 0.000 0.473 231 H N 3.280 122.471 119.070 0.201 0.000 2.759 231 H HA 0.643 5.275 4.556 0.127 0.000 0.354 231 H C -1.306 174.209 175.328 0.312 0.000 1.074 231 H CA -0.557 55.637 56.048 0.243 0.000 1.226 231 H CB 1.930 31.876 29.762 0.307 0.000 1.648 231 H HN 0.360 nan 8.280 nan 0.000 0.529 232 V N 4.552 124.373 119.914 -0.155 0.000 2.384 232 V HA 0.540 4.736 4.120 0.127 0.000 0.287 232 V C -0.285 175.525 176.094 -0.473 0.000 1.020 232 V CA -0.355 61.840 62.300 -0.175 0.000 0.850 232 V CB 1.076 32.851 31.823 -0.079 0.000 0.987 232 V HN 0.826 nan 8.190 nan 0.000 0.436 233 S N 3.093 118.543 115.700 -0.417 0.000 2.543 233 S HA 0.558 5.104 4.470 0.127 0.000 0.271 233 S C 1.033 175.438 174.600 -0.325 0.000 1.148 233 S CA 0.139 58.036 58.200 -0.504 0.000 0.914 233 S CB 1.886 64.579 63.200 -0.846 0.000 1.096 233 S HN 0.935 nan 8.310 nan 0.000 0.471 234 G N 2.787 111.447 108.800 -0.232 0.000 2.470 234 G HA2 -0.137 3.899 3.960 0.127 0.000 0.220 234 G HA3 -0.137 3.899 3.960 0.127 0.000 0.220 234 G C 1.126 175.962 174.900 -0.106 0.000 1.121 234 G CA 0.720 45.737 45.100 -0.138 0.000 0.766 234 G HN 0.728 nan 8.290 nan 0.000 0.553 235 M N -0.519 118.954 119.600 -0.211 0.000 2.358 235 M HA 0.141 4.698 4.480 0.127 0.000 0.264 235 M C 1.756 178.004 176.300 -0.087 0.000 1.064 235 M CA 1.033 56.229 55.300 -0.173 0.000 1.093 235 M CB -0.117 32.326 32.600 -0.262 0.000 1.401 235 M HN 0.358 nan 8.290 nan 0.000 0.440 236 F N 0.350 120.282 119.950 -0.030 0.000 2.456 236 F HA 0.180 4.784 4.527 0.128 0.000 0.298 236 F C 1.376 177.100 175.800 -0.127 0.000 1.104 236 F CA 0.071 58.023 58.000 -0.080 0.000 1.435 236 F CB -0.079 38.821 39.000 -0.167 0.000 1.078 236 F HN 0.303 nan 8.300 nan 0.000 0.546 237 G N 0.149 109.018 108.800 0.114 0.000 2.785 237 G HA2 -0.001 4.036 3.960 0.127 0.000 0.686 237 G HA3 -0.001 4.036 3.960 0.127 0.000 0.686 237 G C 0.414 175.309 174.900 -0.009 0.000 1.155 237 G CA -0.645 44.537 45.100 0.137 0.000 0.760 237 G HN 0.331 nan 8.290 nan 0.000 0.624 238 A N 2.261 125.177 122.820 0.160 0.000 2.125 238 A HA 0.057 4.453 4.320 0.127 0.000 0.219 238 A C 1.972 179.645 177.584 0.148 0.000 1.156 238 A CA 2.269 54.397 52.037 0.151 0.000 0.671 238 A CB -0.620 18.491 19.000 0.184 0.000 0.794 238 A HN 1.792 nan 8.150 nan 0.000 0.459 239 W N -0.387 120.964 121.300 0.084 0.000 2.699 239 W HA 0.060 4.796 4.660 0.127 0.000 0.249 239 W C 0.805 177.358 176.519 0.057 0.000 1.280 239 W CA 0.648 58.032 57.345 0.065 0.000 1.345 239 W CB -0.504 28.985 29.460 0.048 0.000 1.128 239 W HN 0.315 nan 8.180 nan 0.000 0.642 240 R N 0.282 120.418 120.500 -0.606 0.000 2.508 240 R HA 0.274 4.690 4.340 0.127 0.000 0.300 240 R C 1.469 177.602 176.300 -0.277 0.000 0.970 240 R CA 0.379 56.123 56.100 -0.594 0.000 1.102 240 R CB 0.159 29.873 30.300 -0.976 0.000 1.246 240 R HN 0.110 nan 8.270 nan 0.000 0.539 241 G N 2.002 110.748 108.800 -0.090 0.000 2.160 241 G HA2 -0.385 3.651 3.960 0.127 0.000 0.251 241 G HA3 -0.385 3.651 3.960 0.127 0.000 0.251 241 G C -0.031 174.876 174.900 0.012 0.000 1.008 241 G CA 0.370 45.518 45.100 0.080 0.000 0.724 241 G HN 0.571 nan 8.290 nan 0.000 0.514 242 N N -1.535 117.137 118.700 -0.046 0.000 2.714 242 N HA -0.185 4.631 4.740 0.127 0.000 0.250 242 N C 0.198 175.782 175.510 0.123 0.000 1.117 242 N CA 1.290 54.355 53.050 0.026 0.000 0.719 242 N CB -0.948 37.502 38.487 -0.061 0.000 1.081 242 N HN 0.641 nan 8.380 nan 0.000 0.557 243 T N -0.966 113.559 114.554 -0.049 0.000 2.900 243 T HA 0.751 5.177 4.350 0.127 0.000 0.295 243 T C -0.401 173.999 174.700 -0.501 0.000 1.044 243 T CA -0.539 61.478 62.100 -0.138 0.000 0.995 243 T CB 2.550 71.336 68.868 -0.137 0.000 1.072 243 T HN 0.116 nan 8.240 nan 0.000 0.473 244 S N -0.078 115.312 115.700 -0.517 0.000 2.661 244 S HA 0.607 5.153 4.470 0.127 0.000 0.268 244 S C -2.163 172.380 174.600 -0.096 0.000 1.162 244 S CA -0.710 57.156 58.200 -0.557 0.000 0.817 244 S CB 0.795 63.315 63.200 -1.134 0.000 1.141 244 S HN 0.549 nan 8.310 nan 0.000 0.477 245 W N 2.788 123.961 121.300 -0.212 0.000 2.391 245 W HA 0.613 5.349 4.660 0.127 0.000 0.311 245 W C -0.240 176.241 176.519 -0.064 0.000 1.087 245 W CA -1.019 56.268 57.345 -0.097 0.000 1.209 245 W CB 1.080 30.486 29.460 -0.091 0.000 1.273 245 W HN 0.588 nan 8.180 nan 0.000 0.482 246 V N 1.097 121.109 119.914 0.164 0.000 2.960 246 V HA 0.981 5.178 4.120 0.127 0.000 0.315 246 V C -0.668 175.407 176.094 -0.032 0.000 1.087 246 V CA -1.541 60.808 62.300 0.083 0.000 0.982 246 V CB 1.317 33.218 31.823 0.129 0.000 1.039 246 V HN 0.607 nan 8.190 nan 0.000 0.437 247 A N 3.286 126.074 122.820 -0.054 0.000 2.356 247 A HA 0.937 5.333 4.320 0.127 0.000 0.310 247 A C -2.944 174.565 177.584 -0.125 0.000 1.075 247 A CA -1.890 50.084 52.037 -0.105 0.000 0.746 247 A CB 1.792 20.732 19.000 -0.100 0.000 1.221 247 A HN 0.783 nan 8.150 nan 0.000 0.443 248 P HA 0.273 nan 4.420 nan 0.000 0.287 248 P C 0.112 177.275 177.300 -0.228 0.000 1.281 248 P CA -0.156 62.798 63.100 -0.244 0.000 0.781 248 P CB 1.405 32.915 31.700 -0.317 0.000 0.903 249 L N 2.087 123.177 121.223 -0.222 0.000 2.316 249 L HA 0.388 4.804 4.340 0.127 0.000 0.207 249 L C 1.051 177.799 176.870 -0.204 0.000 1.070 249 L CA 0.660 55.397 54.840 -0.171 0.000 0.820 249 L CB 0.111 42.106 42.059 -0.107 0.000 0.992 249 L HN 0.482 nan 8.230 nan 0.000 0.466 250 A N -1.894 120.752 122.820 -0.291 0.000 2.583 250 A HA 0.408 4.804 4.320 0.127 0.000 0.292 250 A C -2.272 175.090 177.584 -0.369 0.000 1.045 250 A CA -0.690 51.176 52.037 -0.284 0.000 0.672 250 A CB 0.025 18.956 19.000 -0.115 0.000 1.283 250 A HN 0.086 nan 8.150 nan 0.000 0.419 251 W N 1.598 122.856 121.300 -0.070 0.000 2.202 251 W HA 0.402 5.139 4.660 0.127 0.000 0.332 251 W C 1.034 177.522 176.519 -0.051 0.000 1.263 251 W CA 0.512 57.819 57.345 -0.064 0.000 1.223 251 W CB 0.411 29.843 29.460 -0.045 0.000 1.128 251 W HN 0.706 nan 8.180 nan 0.000 0.573 252 H N 4.086 123.211 119.070 0.093 0.000 2.964 252 H HA 0.012 4.645 4.556 0.128 0.000 0.328 252 H C -1.500 173.874 175.328 0.077 0.000 1.030 252 H CA -0.914 55.132 56.048 -0.003 0.000 1.445 252 H CB 1.108 30.826 29.762 -0.073 0.000 1.449 252 H HN 0.139 nan 8.280 nan 0.000 0.581 253 P HA -0.105 nan 4.420 nan 0.000 0.218 253 P C 0.411 177.860 177.300 0.248 0.000 1.148 253 P CA 1.511 64.685 63.100 0.122 0.000 0.822 253 P CB 0.354 32.071 31.700 0.028 0.000 0.784 254 E N -2.838 117.681 120.200 0.531 0.000 2.526 254 E HA 0.097 4.523 4.350 0.127 0.000 0.208 254 E C 0.201 176.873 176.600 0.121 0.000 0.997 254 E CA -0.085 56.488 56.400 0.289 0.000 0.961 254 E CB 0.225 30.093 29.700 0.279 0.000 1.030 254 E HN 0.043 nan 8.360 nan 0.000 0.483 255 N N 1.028 119.776 118.700 0.080 0.000 2.549 255 N HA 0.061 4.877 4.740 0.127 0.000 0.281 255 N C 0.098 175.614 175.510 0.010 0.000 1.084 255 N CA -0.309 52.693 53.050 -0.081 0.000 0.862 255 N CB 0.810 39.114 38.487 -0.305 0.000 1.333 255 N HN -0.008 nan 8.380 nan 0.000 0.523 256 R N 1.738 122.226 120.500 -0.021 0.000 2.323 256 R HA 0.190 4.606 4.340 0.127 0.000 0.198 256 R C -0.378 175.885 176.300 -0.062 0.000 0.988 256 R CA 0.363 56.430 56.100 -0.054 0.000 1.041 256 R CB -0.075 30.120 30.300 -0.175 0.000 0.926 256 R HN 0.210 nan 8.270 nan 0.000 0.476 257 N N 0.751 119.438 118.700 -0.020 0.000 2.235 257 N HA 0.155 4.972 4.740 0.127 0.000 0.209 257 N C -0.634 174.909 175.510 0.054 0.000 1.122 257 N CA 0.254 53.310 53.050 0.010 0.000 0.845 257 N CB 1.526 40.004 38.487 -0.014 0.000 1.004 257 N HN 0.310 nan 8.380 nan 0.000 0.499 258 A N 0.256 123.107 122.820 0.052 0.000 2.371 258 A HA 0.622 5.019 4.320 0.127 0.000 0.311 258 A C -0.804 176.789 177.584 0.015 0.000 1.068 258 A CA -0.604 51.364 52.037 -0.115 0.000 0.744 258 A CB 1.983 20.774 19.000 -0.347 0.000 1.239 258 A HN -0.033 nan 8.150 nan 0.000 0.435 259 V N 4.105 123.914 119.914 -0.174 0.000 2.604 259 V HA 0.560 4.756 4.120 0.127 0.000 0.305 259 V C -0.657 175.219 176.094 -0.364 0.000 1.043 259 V CA -0.797 61.295 62.300 -0.345 0.000 0.888 259 V CB 1.495 32.949 31.823 -0.615 0.000 0.995 259 V HN 0.735 nan 8.190 nan 0.000 0.429 260 I N 7.790 128.132 120.570 -0.380 0.000 2.379 260 I HA 0.304 4.550 4.170 0.127 0.000 0.290 260 I C 0.138 176.106 176.117 -0.248 0.000 1.063 260 I CA 0.201 61.293 61.300 -0.346 0.000 1.351 260 I CB 0.840 38.634 38.000 -0.343 0.000 1.410 260 I HN 0.410 nan 8.210 nan 0.000 0.505 261 M N 6.301 125.795 119.600 -0.177 0.000 2.508 261 M HA 0.495 5.052 4.480 0.127 0.000 0.327 261 M C -0.586 175.702 176.300 -0.019 0.000 1.160 261 M CA -0.849 54.383 55.300 -0.114 0.000 0.980 261 M CB 2.198 34.729 32.600 -0.115 0.000 1.693 261 M HN 0.154 nan 8.290 nan 0.000 0.452 262 V N 1.544 121.457 119.914 -0.003 0.000 2.459 262 V HA 0.204 4.401 4.120 0.127 0.000 0.295 262 V C -0.341 175.799 176.094 0.078 0.000 1.029 262 V CA -0.798 61.528 62.300 0.043 0.000 0.874 262 V CB 1.852 33.683 31.823 0.014 0.000 0.985 262 V HN 0.736 nan 8.190 nan 0.000 0.438 263 D N 4.029 124.507 120.400 0.130 0.000 2.344 263 D HA 0.173 4.890 4.640 0.127 0.000 0.253 263 D C 0.939 177.279 176.300 0.066 0.000 1.255 263 D CA 0.052 54.136 54.000 0.140 0.000 0.894 263 D CB 1.115 42.043 40.800 0.214 0.000 1.067 263 D HN 0.461 nan 8.370 nan 0.000 0.492 264 L N 3.091 124.341 121.223 0.045 0.000 2.465 264 L HA -0.027 4.389 4.340 0.127 0.000 0.224 264 L C 2.180 179.033 176.870 -0.029 0.000 1.145 264 L CA 0.627 55.471 54.840 0.007 0.000 0.834 264 L CB -0.185 41.901 42.059 0.046 0.000 0.944 264 L HN 0.420 nan 8.230 nan 0.000 0.451 265 A N 0.069 122.894 122.820 0.009 0.000 2.123 265 A HA 0.224 4.621 4.320 0.127 0.000 0.214 265 A C 1.572 179.257 177.584 0.168 0.000 1.152 265 A CA 0.740 52.812 52.037 0.058 0.000 0.728 265 A CB -0.488 18.482 19.000 -0.049 0.000 0.814 265 A HN 0.354 nan 8.150 nan 0.000 0.464 266 G N -0.556 108.321 108.800 0.129 0.000 2.494 266 G HA2 0.375 4.411 3.960 0.127 0.000 0.270 266 G HA3 0.375 4.411 3.960 0.127 0.000 0.270 266 G C -0.927 174.106 174.900 0.222 0.000 1.423 266 G CA 0.138 45.348 45.100 0.184 0.000 1.055 266 G HN 0.222 nan 8.290 nan 0.000 0.536 267 D N -0.990 119.515 120.400 0.176 0.000 2.349 267 D HA 0.257 4.973 4.640 0.127 0.000 0.232 267 D C 1.395 177.754 176.300 0.099 0.000 1.071 267 D CA -0.653 53.441 54.000 0.156 0.000 0.832 267 D CB 0.892 41.767 40.800 0.125 0.000 1.086 267 D HN 0.288 nan 8.370 nan 0.000 0.504 268 I N 1.121 121.735 120.570 0.073 0.000 3.684 268 I HA 0.050 4.297 4.170 0.127 0.000 0.304 268 I C 1.544 177.685 176.117 0.040 0.000 1.278 268 I CA -0.034 61.294 61.300 0.047 0.000 1.272 268 I CB -0.172 37.841 38.000 0.021 0.000 1.029 268 I HN 0.252 nan 8.210 nan 0.000 0.458 269 S N 2.127 117.855 115.700 0.047 0.000 2.380 269 S HA -0.096 4.450 4.470 0.127 0.000 0.229 269 S C -0.291 174.325 174.600 0.027 0.000 1.043 269 S CA 1.267 59.488 58.200 0.035 0.000 1.038 269 S CB -2.262 60.960 63.200 0.038 0.000 0.872 269 S HN 0.370 nan 8.310 nan 0.000 0.456 270 P HA -0.039 nan 4.420 nan 0.000 0.216 270 P C 1.417 178.726 177.300 0.015 0.000 1.150 270 P CA 0.968 64.082 63.100 0.023 0.000 0.843 270 P CB -0.218 31.500 31.700 0.031 0.000 0.787 271 L N -2.112 119.123 121.223 0.020 0.000 2.217 271 L HA -0.098 4.318 4.340 0.127 0.000 0.211 271 L C 2.239 179.113 176.870 0.006 0.000 1.107 271 L CA 0.995 55.843 54.840 0.013 0.000 0.783 271 L CB -0.600 41.471 42.059 0.020 0.000 0.919 271 L HN 0.006 nan 8.230 nan 0.000 0.442 272 L N -1.119 120.109 121.223 0.009 0.000 2.202 272 L HA -0.040 4.377 4.340 0.127 0.000 0.205 272 L C 2.257 179.129 176.870 0.003 0.000 1.083 272 L CA 0.799 55.642 54.840 0.005 0.000 0.790 272 L CB -0.109 41.956 42.059 0.009 0.000 0.942 272 L HN 0.201 nan 8.230 nan 0.000 0.452 273 E N -0.105 120.098 120.200 0.004 0.000 2.102 273 E HA 0.087 4.513 4.350 0.127 0.000 0.190 273 E C 0.524 177.121 176.600 -0.004 0.000 0.971 273 E CA 0.156 56.557 56.400 0.002 0.000 0.821 273 E CB 0.286 29.989 29.700 0.005 0.000 0.777 273 E HN 0.285 nan 8.360 nan 0.000 0.460 274 L N 2.446 123.666 121.223 -0.006 0.000 2.456 274 L HA 0.148 4.565 4.340 0.127 0.000 0.257 274 L C 0.507 177.364 176.870 -0.022 0.000 1.162 274 L CA -0.828 54.003 54.840 -0.014 0.000 0.808 274 L CB 0.310 42.359 42.059 -0.017 0.000 1.136 274 L HN 0.125 nan 8.230 nan 0.000 0.466 275 D N -0.732 119.651 120.400 -0.029 0.000 2.388 275 D HA 0.075 4.791 4.640 0.127 0.000 0.254 275 D C 0.851 177.118 176.300 -0.055 0.000 1.111 275 D CA -0.210 53.769 54.000 -0.036 0.000 0.993 275 D CB 1.415 42.196 40.800 -0.033 0.000 1.118 275 D HN 0.585 nan 8.370 nan 0.000 0.502 276 S N 0.379 116.041 115.700 -0.062 0.000 2.400 276 S HA -0.230 4.316 4.470 0.127 0.000 0.232 276 S C 1.092 175.614 174.600 -0.130 0.000 1.025 276 S CA 1.143 59.286 58.200 -0.095 0.000 0.993 276 S CB -0.320 62.829 63.200 -0.085 0.000 0.808 276 S HN 0.490 nan 8.310 nan 0.000 0.478 277 D N 1.768 122.106 120.400 -0.103 0.000 2.097 277 D HA -0.059 4.658 4.640 0.127 0.000 0.195 277 D C 2.094 178.323 176.300 -0.117 0.000 0.989 277 D CA 1.853 55.786 54.000 -0.112 0.000 0.827 277 D CB -0.787 39.969 40.800 -0.073 0.000 0.966 277 D HN 0.489 nan 8.370 nan 0.000 0.456 278 T N 1.811 116.313 114.554 -0.086 0.000 2.674 278 T HA -0.089 4.337 4.350 0.127 0.000 0.265 278 T C 2.329 176.973 174.700 -0.093 0.000 1.039 278 T CA 0.542 62.599 62.100 -0.072 0.000 1.150 278 T CB -0.435 68.405 68.868 -0.046 0.000 0.864 278 T HN 0.103 nan 8.240 nan 0.000 0.427 279 L N 0.548 121.709 121.223 -0.104 0.000 2.043 279 L HA -0.170 4.246 4.340 0.127 0.000 0.212 279 L C 2.892 179.639 176.870 -0.204 0.000 1.075 279 L CA 1.551 56.320 54.840 -0.118 0.000 0.752 279 L CB -0.485 41.509 42.059 -0.107 0.000 0.891 279 L HN 0.204 nan 8.230 nan 0.000 0.432 280 R N 0.313 120.629 120.500 -0.307 0.000 2.081 280 R HA -0.184 4.233 4.340 0.127 0.000 0.235 280 R C 2.137 178.188 176.300 -0.414 0.000 1.131 280 R CA 1.563 57.327 56.100 -0.560 0.000 0.960 280 R CB -0.088 29.832 30.300 -0.633 0.000 0.856 280 R HN 0.379 nan 8.270 nan 0.000 0.436 281 E N -0.056 120.014 120.200 -0.216 0.000 2.058 281 E HA -0.214 4.213 4.350 0.127 0.000 0.194 281 E C 2.196 178.774 176.600 -0.036 0.000 0.997 281 E CA 1.418 57.763 56.400 -0.093 0.000 0.801 281 E CB -0.029 29.637 29.700 -0.057 0.000 0.746 281 E HN 0.375 nan 8.360 nan 0.000 0.450 282 R N 0.107 120.580 120.500 -0.045 0.000 2.115 282 R HA -0.104 4.312 4.340 0.127 0.000 0.230 282 R C 2.350 178.667 176.300 0.029 0.000 1.111 282 R CA 0.653 56.752 56.100 -0.002 0.000 0.976 282 R CB -0.219 30.078 30.300 -0.004 0.000 0.870 282 R HN 0.120 nan 8.270 nan 0.000 0.445 283 L N -0.560 120.667 121.223 0.006 0.000 2.095 283 L HA -0.062 4.354 4.340 0.127 0.000 0.204 283 L C 1.672 178.683 176.870 0.236 0.000 1.080 283 L CA 1.518 56.410 54.840 0.087 0.000 0.759 283 L CB -0.311 41.757 42.059 0.014 0.000 0.914 283 L HN 0.045 nan 8.230 nan 0.000 0.439 284 Y N -0.596 119.682 120.300 -0.037 0.000 2.509 284 Y HA -0.035 4.592 4.550 0.128 0.000 0.293 284 Y C 2.424 178.330 175.900 0.010 0.000 1.133 284 Y CA 1.038 59.130 58.100 -0.014 0.000 1.283 284 Y CB -1.165 37.274 38.460 -0.035 0.000 1.001 284 Y HN 0.432 nan 8.280 nan 0.000 0.555 285 T N -3.861 110.791 114.554 0.164 0.000 2.985 285 T HA 0.528 4.955 4.350 0.127 0.000 0.254 285 T C 0.958 175.706 174.700 0.080 0.000 1.021 285 T CA 0.242 62.403 62.100 0.101 0.000 0.957 285 T CB -0.282 68.632 68.868 0.077 0.000 1.047 285 T HN 0.077 nan 8.240 nan 0.000 0.511 286 A N 1.683 124.555 122.820 0.087 0.000 2.366 286 A HA 0.514 4.911 4.320 0.127 0.000 0.249 286 A C 0.341 177.970 177.584 0.075 0.000 1.084 286 A CA -0.566 51.517 52.037 0.076 0.000 0.794 286 A CB 0.215 19.263 19.000 0.080 0.000 1.034 286 A HN 0.515 nan 8.150 nan 0.000 0.491 287 K N 0.426 120.867 120.400 0.068 0.000 2.326 287 K HA 0.191 4.588 4.320 0.127 0.000 0.275 287 K C 0.220 176.865 176.600 0.075 0.000 1.018 287 K CA 0.369 56.695 56.287 0.065 0.000 0.962 287 K CB 0.361 32.897 32.500 0.061 0.000 0.953 287 K HN 0.739 nan 8.250 nan 0.000 0.475 288 T N 1.401 115.996 114.554 0.069 0.000 3.842 288 T HA 0.168 4.595 4.350 0.127 0.000 0.267 288 T C -0.774 173.969 174.700 0.071 0.000 1.173 288 T CA -0.537 61.605 62.100 0.070 0.000 1.142 288 T CB -0.281 68.619 68.868 0.053 0.000 1.191 288 T HN 0.412 nan 8.240 nan 0.000 0.895 289 D N 2.940 123.400 120.400 0.098 0.000 2.616 289 D HA 0.329 5.046 4.640 0.127 0.000 0.238 289 D C -0.077 176.333 176.300 0.183 0.000 1.354 289 D CA -0.451 53.628 54.000 0.131 0.000 0.970 289 D CB 1.774 42.654 40.800 0.133 0.000 1.369 289 D HN 0.395 nan 8.370 nan 0.000 0.585 296 V N 3.858 123.823 119.914 0.084 0.000 2.458 296 V HA 0.211 4.407 4.120 0.127 0.000 0.287 296 V C -1.387 174.777 176.094 0.116 0.000 1.009 296 V CA -0.116 62.234 62.300 0.085 0.000 1.091 296 V CB 0.414 32.277 31.823 0.067 0.000 0.960 296 V HN 0.733 nan 8.190 nan 0.000 0.476 297 P HA 0.209 nan 4.420 nan 0.000 0.225 297 P C -0.554 176.832 177.300 0.143 0.000 1.768 297 P CA 0.230 63.416 63.100 0.143 0.000 0.943 297 P CB 0.266 32.041 31.700 0.125 0.000 1.936 298 V N 1.980 121.986 119.914 0.154 0.000 2.789 298 V HA 0.538 4.735 4.120 0.127 0.000 0.311 298 V C 0.030 176.228 176.094 0.174 0.000 1.073 298 V CA -0.566 61.829 62.300 0.158 0.000 0.921 298 V CB 2.819 34.754 31.823 0.187 0.000 1.009 298 V HN 0.331 nan 8.190 nan 0.000 0.426 299 K N 3.735 124.209 120.400 0.123 0.000 2.556 299 K HA 0.752 5.148 4.320 0.127 0.000 0.274 299 K C -2.052 174.533 176.600 -0.026 0.000 0.966 299 K CA -0.954 55.386 56.287 0.090 0.000 0.865 299 K CB 2.041 34.582 32.500 0.068 0.000 1.444 299 K HN 0.454 nan 8.250 nan 0.000 0.433 300 L N 1.642 122.837 121.223 -0.047 0.000 2.325 300 L HA 0.585 5.001 4.340 0.127 0.000 0.279 300 L C -0.793 175.969 176.870 -0.180 0.000 1.054 300 L CA -1.396 53.326 54.840 -0.198 0.000 0.804 300 L CB 1.885 43.805 42.059 -0.231 0.000 1.200 300 L HN 0.397 nan 8.230 nan 0.000 0.436 301 V N 1.907 121.653 119.914 -0.280 0.000 2.444 301 V HA 0.283 4.479 4.120 0.127 0.000 0.294 301 V C -0.380 175.571 176.094 -0.238 0.000 1.022 301 V CA -0.647 61.538 62.300 -0.192 0.000 0.850 301 V CB 1.400 33.074 31.823 -0.248 0.000 0.992 301 V HN 0.588 nan 8.190 nan 0.000 0.426 302 H N 6.066 125.124 119.070 -0.020 0.000 2.761 302 H HA 0.273 4.906 4.556 0.128 0.000 0.284 302 H C 1.277 176.616 175.328 0.019 0.000 1.105 302 H CA -0.196 55.851 56.048 -0.003 0.000 1.352 302 H CB 1.429 31.185 29.762 -0.010 0.000 1.423 302 H HN 0.795 nan 8.280 nan 0.000 0.464 303 I N 0.512 121.138 120.570 0.094 0.000 3.010 303 I HA -0.208 4.038 4.170 0.127 0.000 0.271 303 I C 1.200 177.353 176.117 0.060 0.000 1.293 303 I CA 0.880 62.229 61.300 0.081 0.000 1.452 303 I CB -0.167 37.892 38.000 0.098 0.000 1.082 303 I HN 0.342 nan 8.210 nan 0.000 0.484 304 N N 1.796 120.539 118.700 0.072 0.000 2.280 304 N HA -0.032 4.785 4.740 0.127 0.000 0.192 304 N C 0.695 176.245 175.510 0.065 0.000 1.109 304 N CA 0.100 53.173 53.050 0.039 0.000 0.855 304 N CB -0.023 38.478 38.487 0.024 0.000 0.974 304 N HN 0.487 nan 8.380 nan 0.000 0.482 305 K N 1.401 121.860 120.400 0.099 0.000 2.814 305 K HA 0.164 4.560 4.320 0.127 0.000 0.213 305 K C 0.029 176.701 176.600 0.120 0.000 1.113 305 K CA -0.211 56.138 56.287 0.104 0.000 1.145 305 K CB -0.221 32.334 32.500 0.092 0.000 0.948 305 K HN 0.375 nan 8.250 nan 0.000 0.464 306 C N 0.538 119.909 119.300 0.117 0.000 3.267 306 C HA -0.106 4.431 4.460 0.127 0.000 0.260 306 C C -1.370 173.726 174.990 0.177 0.000 1.396 306 C CA -1.657 57.453 59.018 0.155 0.000 2.176 306 C CB -2.709 25.180 27.740 0.248 0.000 1.417 306 C HN 0.399 nan 8.230 nan 0.000 0.517 307 P HA 0.447 nan 4.420 nan 0.000 0.274 307 P C -0.017 177.413 177.300 0.217 0.000 1.237 307 P CA 0.085 63.301 63.100 0.193 0.000 0.793 307 P CB 1.101 32.923 31.700 0.204 0.000 0.977 308 V N 3.451 123.504 119.914 0.231 0.000 2.368 308 V HA 0.225 4.421 4.120 0.127 0.000 0.266 308 V C 0.528 176.812 176.094 0.316 0.000 1.045 308 V CA -0.011 62.426 62.300 0.229 0.000 0.899 308 V CB -0.126 31.780 31.823 0.137 0.000 1.006 308 V HN 0.363 nan 8.190 nan 0.000 0.470 309 L N 4.700 126.077 121.223 0.257 0.000 2.408 309 L HA 0.935 5.352 4.340 0.127 0.000 0.268 309 L C -0.155 176.846 176.870 0.220 0.000 0.986 309 L CA -0.445 54.532 54.840 0.228 0.000 0.820 309 L CB 2.133 44.279 42.059 0.145 0.000 1.303 309 L HN 0.688 nan 8.230 nan 0.000 0.411 310 A N 2.425 125.364 122.820 0.197 0.000 2.572 310 A HA 0.580 4.976 4.320 0.127 0.000 0.295 310 A C -1.096 176.553 177.584 0.108 0.000 1.072 310 A CA -0.701 51.456 52.037 0.200 0.000 0.691 310 A CB 1.731 20.792 19.000 0.101 0.000 1.291 310 A HN 0.691 nan 8.150 nan 0.000 0.404 311 Q N 1.204 121.059 119.800 0.092 0.000 2.369 311 Q HA 0.311 4.727 4.340 0.127 0.000 0.295 311 Q C 1.064 177.074 176.000 0.017 0.000 1.075 311 Q CA 0.273 56.097 55.803 0.036 0.000 0.941 311 Q CB 0.488 29.253 28.738 0.045 0.000 1.260 311 Q HN 1.166 nan 8.270 nan 0.000 0.417 312 A N 3.599 126.394 122.820 -0.042 0.000 1.903 312 A HA -0.326 4.070 4.320 0.127 0.000 0.219 312 A C 1.753 179.454 177.584 0.195 0.000 1.191 312 A CA 2.072 54.090 52.037 -0.032 0.000 0.638 312 A CB -0.993 17.763 19.000 -0.406 0.000 0.823 312 A HN 1.016 nan 8.150 nan 0.000 0.451 313 N N -0.134 118.619 118.700 0.088 0.000 2.585 313 N HA -0.083 4.733 4.740 0.127 0.000 0.188 313 N C 0.995 176.544 175.510 0.064 0.000 1.102 313 N CA 1.697 54.809 53.050 0.104 0.000 0.920 313 N CB -1.426 37.088 38.487 0.045 0.000 0.963 313 N HN 0.379 nan 8.380 nan 0.000 0.447 314 T N 0.445 115.017 114.554 0.031 0.000 2.915 314 T HA -0.000 4.426 4.350 0.127 0.000 0.269 314 T C 0.812 175.509 174.700 -0.005 0.000 1.071 314 T CA 0.209 62.281 62.100 -0.047 0.000 1.132 314 T CB 0.069 68.858 68.868 -0.132 0.000 0.878 314 T HN 0.240 nan 8.240 nan 0.000 0.479 315 L N 3.189 124.456 121.223 0.074 0.000 2.328 315 L HA 0.306 4.722 4.340 0.127 0.000 0.280 315 L C -0.011 176.848 176.870 -0.019 0.000 1.111 315 L CA -0.377 54.456 54.840 -0.011 0.000 0.909 315 L CB 0.142 42.155 42.059 -0.077 0.000 1.277 315 L HN 0.110 nan 8.230 nan 0.000 0.433 316 R N 4.532 125.007 120.500 -0.041 0.000 2.679 316 R HA 0.147 4.563 4.340 0.127 0.000 0.269 316 R C -1.519 174.738 176.300 -0.071 0.000 1.076 316 R CA -1.375 54.706 56.100 -0.031 0.000 1.160 316 R CB 0.080 30.362 30.300 -0.029 0.000 1.054 316 R HN 0.373 nan 8.270 nan 0.000 0.507 317 P HA -0.228 nan 4.420 nan 0.000 0.216 317 P C 0.265 177.516 177.300 -0.082 0.000 1.154 317 P CA 1.478 64.537 63.100 -0.069 0.000 0.865 317 P CB 0.233 31.913 31.700 -0.032 0.000 0.789 318 E N -0.547 119.614 120.200 -0.064 0.000 2.051 318 E HA -0.187 4.240 4.350 0.127 0.000 0.192 318 E C 1.763 178.308 176.600 -0.092 0.000 0.991 318 E CA 1.354 57.715 56.400 -0.065 0.000 0.799 318 E CB -0.763 28.908 29.700 -0.049 0.000 0.748 318 E HN 0.343 nan 8.360 nan 0.000 0.449 319 D N 0.744 121.080 120.400 -0.107 0.000 2.097 319 D HA -0.150 4.566 4.640 0.127 0.000 0.195 319 D C 2.008 178.203 176.300 -0.175 0.000 0.989 319 D CA 1.410 55.327 54.000 -0.139 0.000 0.827 319 D CB -0.378 40.340 40.800 -0.137 0.000 0.966 319 D HN 0.212 nan 8.370 nan 0.000 0.456 320 A N 1.696 124.393 122.820 -0.204 0.000 1.873 320 A HA -0.242 4.154 4.320 0.127 0.000 0.218 320 A C 1.887 179.362 177.584 -0.182 0.000 1.193 320 A CA 2.183 54.067 52.037 -0.254 0.000 0.629 320 A CB -0.654 18.163 19.000 -0.304 0.000 0.826 320 A HN 0.042 nan 8.150 nan 0.000 0.447 321 D N -0.979 119.340 120.400 -0.135 0.000 2.104 321 D HA -0.178 4.538 4.640 0.127 0.000 0.194 321 D C 2.058 178.303 176.300 -0.091 0.000 0.994 321 D CA 1.538 55.480 54.000 -0.097 0.000 0.830 321 D CB -0.394 40.362 40.800 -0.072 0.000 0.959 321 D HN 0.531 nan 8.370 nan 0.000 0.452 322 R N 0.239 120.678 120.500 -0.101 0.000 2.117 322 R HA -0.106 4.310 4.340 0.127 0.000 0.243 322 R C 2.032 178.269 176.300 -0.106 0.000 1.143 322 R CA 1.045 57.085 56.100 -0.100 0.000 0.968 322 R CB -0.224 30.002 30.300 -0.123 0.000 0.863 322 R HN 0.235 nan 8.270 nan 0.000 0.444 323 L N -1.421 119.721 121.223 -0.135 0.000 2.375 323 L HA 0.202 4.619 4.340 0.127 0.000 0.215 323 L C 1.296 178.099 176.870 -0.113 0.000 1.108 323 L CA 0.611 55.368 54.840 -0.138 0.000 0.830 323 L CB 0.294 42.237 42.059 -0.193 0.000 0.959 323 L HN 0.617 nan 8.230 nan 0.000 0.457 324 G N 0.778 109.515 108.800 -0.106 0.000 2.134 324 G HA2 -0.233 3.803 3.960 0.127 0.000 0.209 324 G HA3 -0.233 3.803 3.960 0.127 0.000 0.209 324 G C 0.135 174.975 174.900 -0.100 0.000 0.993 324 G CA -0.464 44.595 45.100 -0.069 0.000 0.669 324 G HN 0.222 nan 8.290 nan 0.000 0.519 325 I N 1.618 122.085 120.570 -0.172 0.000 2.322 325 I HA 0.146 4.392 4.170 0.127 0.000 0.292 325 I C 0.494 176.497 176.117 -0.190 0.000 1.060 325 I CA -0.698 60.472 61.300 -0.217 0.000 1.309 325 I CB 0.847 38.631 38.000 -0.360 0.000 1.415 325 I HN 0.103 nan 8.210 nan 0.000 0.492 326 N N 7.153 125.798 118.700 -0.092 0.000 2.402 326 N HA 0.073 4.889 4.740 0.127 0.000 0.259 326 N C 1.115 176.601 175.510 -0.039 0.000 1.167 326 N CA 0.233 53.258 53.050 -0.041 0.000 0.949 326 N CB 0.589 39.094 38.487 0.032 0.000 1.212 326 N HN 0.528 nan 8.380 nan 0.000 0.493 327 R N 1.748 122.178 120.500 -0.118 0.000 2.115 327 R HA -0.192 4.224 4.340 0.127 0.000 0.239 327 R C 1.705 178.079 176.300 0.124 0.000 1.133 327 R CA 1.589 57.640 56.100 -0.083 0.000 0.935 327 R CB -0.069 30.191 30.300 -0.067 0.000 0.853 327 R HN 0.597 nan 8.270 nan 0.000 0.433 328 Q N -0.286 119.572 119.800 0.097 0.000 2.112 328 Q HA -0.234 4.182 4.340 0.127 0.000 0.206 328 Q C 2.054 178.137 176.000 0.138 0.000 0.987 328 Q CA 1.849 57.719 55.803 0.112 0.000 0.858 328 Q CB -0.498 28.288 28.738 0.081 0.000 0.905 328 Q HN 0.476 nan 8.270 nan 0.000 0.420 329 H N -0.358 118.738 119.070 0.043 0.000 2.319 329 H HA -0.117 4.516 4.556 0.127 0.000 0.299 329 H C 2.171 177.542 175.328 0.071 0.000 1.092 329 H CA 2.044 58.118 56.048 0.043 0.000 1.302 329 H CB -0.434 29.343 29.762 0.025 0.000 1.373 329 H HN 0.259 nan 8.280 nan 0.000 0.497 330 C N 0.185 119.494 119.300 0.014 0.000 2.413 330 C HA -0.100 4.436 4.460 0.127 0.000 0.276 330 C C 3.014 178.031 174.990 0.044 0.000 1.248 330 C CA 1.055 60.095 59.018 0.037 0.000 1.742 330 C CB -1.173 26.776 27.740 0.348 0.000 2.017 330 C HN 0.549 nan 8.230 nan 0.000 0.481 331 L N 0.454 121.740 121.223 0.106 0.000 2.141 331 L HA -0.103 4.313 4.340 0.127 0.000 0.209 331 L C 2.207 179.076 176.870 -0.000 0.000 1.094 331 L CA 1.197 56.065 54.840 0.046 0.000 0.763 331 L CB -0.761 41.346 42.059 0.079 0.000 0.908 331 L HN 0.304 nan 8.230 nan 0.000 0.437 332 D N 0.204 120.602 120.400 -0.003 0.000 2.097 332 D HA -0.152 4.565 4.640 0.127 0.000 0.195 332 D C 1.996 178.269 176.300 -0.045 0.000 0.989 332 D CA 1.017 55.013 54.000 -0.008 0.000 0.827 332 D CB -0.205 40.614 40.800 0.032 0.000 0.966 332 D HN 0.223 nan 8.370 nan 0.000 0.456 333 N N 0.506 119.139 118.700 -0.111 0.000 2.166 333 N HA -0.116 4.700 4.740 0.127 0.000 0.186 333 N C 1.876 177.346 175.510 -0.067 0.000 1.019 333 N CA 0.248 53.234 53.050 -0.107 0.000 0.856 333 N CB -0.354 38.026 38.487 -0.179 0.000 0.993 333 N HN 0.153 nan 8.380 nan 0.000 0.426 334 L N 2.066 123.250 121.223 -0.065 0.000 2.017 334 L HA -0.131 4.285 4.340 0.127 0.000 0.208 334 L C 2.240 179.078 176.870 -0.052 0.000 1.073 334 L CA 1.803 56.604 54.840 -0.065 0.000 0.745 334 L CB -0.653 41.357 42.059 -0.082 0.000 0.894 334 L HN 0.071 nan 8.230 nan 0.000 0.432 335 K N -0.339 120.037 120.400 -0.040 0.000 2.063 335 K HA -0.196 4.200 4.320 0.127 0.000 0.208 335 K C 2.105 178.690 176.600 -0.025 0.000 1.048 335 K CA 2.103 58.372 56.287 -0.030 0.000 0.928 335 K CB -0.290 32.199 32.500 -0.018 0.000 0.713 335 K HN 0.448 nan 8.250 nan 0.000 0.442 336 I N 1.351 121.907 120.570 -0.024 0.000 2.127 336 I HA -0.328 3.918 4.170 0.127 0.000 0.241 336 I C 2.352 178.456 176.117 -0.021 0.000 1.075 336 I CA 1.231 62.520 61.300 -0.017 0.000 1.334 336 I CB -0.360 37.632 38.000 -0.013 0.000 1.040 336 I HN 0.197 nan 8.210 nan 0.000 0.405 337 L N 0.243 121.449 121.223 -0.028 0.000 2.081 337 L HA -0.241 4.175 4.340 0.127 0.000 0.212 337 L C 2.771 179.623 176.870 -0.031 0.000 1.080 337 L CA 1.547 56.369 54.840 -0.030 0.000 0.754 337 L CB -0.590 41.446 42.059 -0.038 0.000 0.893 337 L HN 0.222 nan 8.230 nan 0.000 0.433 338 R N -0.118 120.362 120.500 -0.034 0.000 2.115 338 R HA -0.110 4.306 4.340 0.127 0.000 0.226 338 R C 1.707 177.992 176.300 -0.024 0.000 1.100 338 R CA 0.980 57.060 56.100 -0.033 0.000 0.980 338 R CB -0.060 30.217 30.300 -0.037 0.000 0.875 338 R HN 0.465 nan 8.270 nan 0.000 0.445 339 E N 0.048 120.236 120.200 -0.020 0.000 2.479 339 E HA 0.049 4.475 4.350 0.127 0.000 0.193 339 E C -0.247 176.345 176.600 -0.012 0.000 1.049 339 E CA 0.055 56.446 56.400 -0.015 0.000 0.870 339 E CB 0.343 30.036 29.700 -0.012 0.000 0.944 339 E HN 0.192 nan 8.360 nan 0.000 0.492 340 N N 1.085 119.777 118.700 -0.014 0.000 2.791 340 N HA 0.126 4.942 4.740 0.127 0.000 0.265 340 N C -2.303 173.199 175.510 -0.013 0.000 1.580 340 N CA -1.253 51.790 53.050 -0.011 0.000 0.809 340 N CB 1.436 39.918 38.487 -0.009 0.000 1.178 340 N HN -0.063 nan 8.380 nan 0.000 0.499 341 P HA -0.229 nan 4.420 nan 0.000 0.217 341 P C 1.732 179.025 177.300 -0.012 0.000 1.148 341 P CA 1.341 64.433 63.100 -0.014 0.000 0.834 341 P CB 0.315 32.007 31.700 -0.012 0.000 0.783 342 Q N -0.396 119.398 119.800 -0.010 0.000 2.308 342 Q HA -0.126 4.291 4.340 0.127 0.000 0.209 342 Q C 1.738 177.733 176.000 -0.008 0.000 0.985 342 Q CA 1.575 57.373 55.803 -0.009 0.000 0.881 342 Q CB -1.590 27.143 28.738 -0.008 0.000 0.917 342 Q HN 0.167 nan 8.270 nan 0.000 0.443 343 V N 1.499 121.407 119.914 -0.009 0.000 2.379 343 V HA -0.196 4.001 4.120 0.127 0.000 0.245 343 V C 2.681 178.772 176.094 -0.006 0.000 1.044 343 V CA 1.941 64.237 62.300 -0.007 0.000 1.036 343 V CB -0.783 31.035 31.823 -0.008 0.000 0.664 343 V HN 0.366 nan 8.190 nan 0.000 0.453 344 R N 0.046 120.538 120.500 -0.013 0.000 2.096 344 R HA -0.196 4.221 4.340 0.127 0.000 0.235 344 R C 2.285 178.582 176.300 -0.005 0.000 1.127 344 R CA 1.861 57.952 56.100 -0.015 0.000 0.968 344 R CB -0.120 30.165 30.300 -0.024 0.000 0.861 344 R HN 0.646 nan 8.270 nan 0.000 0.440 345 E N 0.211 120.408 120.200 -0.005 0.000 2.031 345 E HA -0.194 4.232 4.350 0.127 0.000 0.193 345 E C 2.059 178.658 176.600 -0.002 0.000 0.994 345 E CA 1.363 57.762 56.400 -0.003 0.000 0.800 345 E CB 0.015 29.712 29.700 -0.006 0.000 0.752 345 E HN 0.308 nan 8.360 nan 0.000 0.447 346 K N 0.548 120.944 120.400 -0.006 0.000 2.057 346 K HA -0.127 4.269 4.320 0.127 0.000 0.207 346 K C 2.265 178.861 176.600 -0.007 0.000 1.049 346 K CA 1.200 57.479 56.287 -0.015 0.000 0.931 346 K CB -0.172 32.317 32.500 -0.018 0.000 0.714 346 K HN 0.010 nan 8.250 nan 0.000 0.440 347 V N 1.204 121.132 119.914 0.023 0.000 2.295 347 V HA -0.210 3.986 4.120 0.127 0.000 0.246 347 V C 2.363 178.545 176.094 0.147 0.000 1.049 347 V CA 1.486 63.836 62.300 0.083 0.000 1.024 347 V CB -0.378 31.498 31.823 0.088 0.000 0.648 347 V HN 0.059 nan 8.190 nan 0.000 0.447 348 V N 0.494 120.457 119.914 0.082 0.000 2.343 348 V HA -0.249 3.947 4.120 0.127 0.000 0.247 348 V C 2.735 178.868 176.094 0.064 0.000 1.051 348 V CA 1.908 64.256 62.300 0.079 0.000 1.036 348 V CB -1.262 30.576 31.823 0.026 0.000 0.654 348 V HN 0.551 nan 8.190 nan 0.000 0.451 349 A N 0.114 122.945 122.820 0.017 0.000 1.940 349 A HA -0.204 4.192 4.320 0.127 0.000 0.219 349 A C 2.185 179.728 177.584 -0.068 0.000 1.176 349 A CA 2.005 54.031 52.037 -0.019 0.000 0.631 349 A CB -0.583 18.398 19.000 -0.032 0.000 0.814 349 A HN 0.520 nan 8.150 nan 0.000 0.446 350 I N -1.733 118.764 120.570 -0.121 0.000 2.118 350 I HA -0.290 3.956 4.170 0.127 0.000 0.241 350 I C 1.889 177.760 176.117 -0.411 0.000 1.070 350 I CA 1.620 62.712 61.300 -0.346 0.000 1.327 350 I CB -0.417 37.285 38.000 -0.495 0.000 1.034 350 I HN 0.333 nan 8.210 nan 0.000 0.405 351 F N 0.578 120.482 119.950 -0.077 0.000 2.811 351 F HA 0.131 4.735 4.527 0.127 0.000 0.301 351 F C 2.205 177.961 175.800 -0.072 0.000 1.151 351 F CA 0.402 58.368 58.000 -0.057 0.000 1.412 351 F CB -0.517 38.289 39.000 -0.323 0.000 1.113 351 F HN -0.036 nan 8.300 nan 0.000 0.579 352 A N -0.105 122.750 122.820 0.057 0.000 2.255 352 A HA -0.032 4.364 4.320 0.127 0.000 0.206 352 A C 0.635 178.269 177.584 0.084 0.000 1.193 352 A CA 0.508 52.580 52.037 0.058 0.000 0.794 352 A CB -0.624 18.392 19.000 0.027 0.000 0.794 352 A HN 0.404 nan 8.150 nan 0.000 0.481 353 E N -0.461 119.808 120.200 0.116 0.000 2.263 353 E HA 0.584 5.011 4.350 0.127 0.000 0.268 353 E C -0.108 176.653 176.600 0.270 0.000 0.884 353 E CA -0.496 55.990 56.400 0.143 0.000 0.766 353 E CB 1.539 31.286 29.700 0.079 0.000 1.196 353 E HN 0.276 nan 8.360 nan 0.000 0.416 360 S N -0.431 115.284 115.700 0.026 0.000 2.632 360 S HA 0.381 4.927 4.470 0.127 0.000 0.289 360 S C -0.469 174.144 174.600 0.021 0.000 1.115 360 S CA -0.531 57.681 58.200 0.020 0.000 0.889 360 S CB 2.037 65.246 63.200 0.014 0.000 1.116 360 S HN 0.645 nan 8.310 nan 0.000 0.486 361 D N 0.839 121.250 120.400 0.018 0.000 2.369 361 D HA 0.038 4.754 4.640 0.127 0.000 0.211 361 D C -0.273 176.045 176.300 0.029 0.000 1.077 361 D CA 0.081 54.095 54.000 0.023 0.000 0.842 361 D CB 0.182 40.992 40.800 0.017 0.000 0.947 361 D HN 0.320 nan 8.370 nan 0.000 0.509 362 N N 1.122 119.838 118.700 0.026 0.000 2.414 362 N HA -0.039 4.777 4.740 0.127 0.000 0.256 362 N C 1.107 176.650 175.510 0.055 0.000 1.029 362 N CA -0.116 52.955 53.050 0.035 0.000 0.948 362 N CB 1.689 40.184 38.487 0.012 0.000 1.102 362 N HN -0.177 nan 8.380 nan 0.000 0.496 363 V N 3.635 123.592 119.914 0.073 0.000 2.568 363 V HA -0.203 3.993 4.120 0.127 0.000 0.253 363 V C 1.151 177.338 176.094 0.156 0.000 1.072 363 V CA 1.829 64.191 62.300 0.103 0.000 1.084 363 V CB -0.268 31.603 31.823 0.079 0.000 0.676 363 V HN 0.624 nan 8.190 nan 0.000 0.469 364 D N 0.504 120.971 120.400 0.111 0.000 2.218 364 D HA -0.056 4.660 4.640 0.127 0.000 0.204 364 D C 1.696 178.070 176.300 0.123 0.000 0.976 364 D CA 1.481 55.560 54.000 0.131 0.000 0.853 364 D CB -0.077 40.756 40.800 0.055 0.000 0.939 364 D HN 0.573 nan 8.370 nan 0.000 0.481 365 A N 0.109 122.964 122.820 0.058 0.000 2.460 365 A HA 0.102 4.498 4.320 0.127 0.000 0.258 365 A C 1.098 178.672 177.584 -0.017 0.000 1.300 365 A CA -0.145 51.900 52.037 0.012 0.000 0.913 365 A CB 0.055 19.052 19.000 -0.004 0.000 1.031 365 A HN 0.067 nan 8.150 nan 0.000 0.512 366 Q N -0.515 119.270 119.800 -0.024 0.000 2.175 366 Q HA 0.180 4.597 4.340 0.127 0.000 0.225 366 Q C 1.230 177.017 176.000 -0.354 0.000 0.837 366 Q CA -0.389 55.362 55.803 -0.087 0.000 1.032 366 Q CB 0.263 29.017 28.738 0.028 0.000 1.137 366 Q HN 0.521 nan 8.270 nan 0.000 0.483 367 L N -0.296 120.469 121.223 -0.765 0.000 2.043 367 L HA -0.207 4.209 4.340 0.127 0.000 0.212 367 L C 1.182 177.557 176.870 -0.824 0.000 1.075 367 L CA 2.046 56.104 54.840 -1.302 0.000 0.752 367 L CB -0.337 40.884 42.059 -1.396 0.000 0.891 367 L HN 0.285 nan 8.230 nan 0.000 0.432 368 Y N -0.600 119.500 120.300 -0.334 0.000 2.462 368 Y HA 0.104 4.731 4.550 0.129 0.000 0.293 368 Y C 1.975 177.727 175.900 -0.247 0.000 1.195 368 Y CA 0.078 58.013 58.100 -0.276 0.000 1.276 368 Y CB -0.657 37.697 38.460 -0.176 0.000 1.082 368 Y HN 0.385 nan 8.280 nan 0.000 0.514 369 N N 0.091 118.710 118.700 -0.135 0.000 2.459 369 N HA 0.056 4.872 4.740 0.127 0.000 0.181 369 N C 0.749 176.188 175.510 -0.118 0.000 1.046 369 N CA 0.601 53.597 53.050 -0.089 0.000 0.904 369 N CB 0.227 38.673 38.487 -0.069 0.000 0.964 369 N HN 0.419 nan 8.380 nan 0.000 0.444 370 G N -0.401 108.253 108.800 -0.244 0.000 2.328 370 G HA2 0.263 4.299 3.960 0.127 0.000 0.299 370 G HA3 0.263 4.299 3.960 0.127 0.000 0.299 370 G C -1.672 172.976 174.900 -0.420 0.000 1.435 370 G CA -0.936 44.025 45.100 -0.232 0.000 0.865 370 G HN -0.044 nan 8.290 nan 0.000 0.601 371 F N -0.356 119.511 119.950 -0.138 0.000 2.380 371 F HA 0.737 5.341 4.527 0.128 0.000 0.321 371 F C 0.536 176.242 175.800 -0.157 0.000 1.103 371 F CA -0.449 57.473 58.000 -0.131 0.000 1.067 371 F CB 1.004 40.003 39.000 -0.002 0.000 1.265 371 F HN 0.289 nan 8.300 nan 0.000 0.517 372 F N 0.435 120.595 119.950 0.350 0.000 2.385 372 F HA 0.349 4.952 4.527 0.127 0.000 0.336 372 F C 0.715 176.646 175.800 0.219 0.000 1.100 372 F CA -0.805 57.341 58.000 0.244 0.000 1.116 372 F CB 1.159 40.290 39.000 0.219 0.000 1.166 372 F HN 0.473 nan 8.300 nan 0.000 0.511 373 S N 0.609 116.531 115.700 0.369 0.000 2.600 373 S HA 0.057 4.603 4.470 0.127 0.000 0.265 373 S C 0.556 175.288 174.600 0.219 0.000 1.325 373 S CA -0.706 57.637 58.200 0.238 0.000 1.002 373 S CB 0.876 64.187 63.200 0.184 0.000 0.921 373 S HN 0.625 nan 8.310 nan 0.000 0.554 374 D N 1.236 121.729 120.400 0.156 0.000 2.178 374 D HA 0.002 4.718 4.640 0.127 0.000 0.201 374 D C 2.136 178.504 176.300 0.112 0.000 0.980 374 D CA 1.683 55.761 54.000 0.129 0.000 0.842 374 D CB -0.661 40.195 40.800 0.093 0.000 0.948 374 D HN 0.681 nan 8.370 nan 0.000 0.472 375 A N 0.812 123.697 122.820 0.109 0.000 1.877 375 A HA -0.189 4.208 4.320 0.127 0.000 0.216 375 A C 1.830 179.480 177.584 0.110 0.000 1.186 375 A CA 1.639 53.730 52.037 0.090 0.000 0.620 375 A CB -0.423 18.628 19.000 0.085 0.000 0.822 375 A HN 0.048 nan 8.150 nan 0.000 0.443 376 D N -0.654 119.841 120.400 0.158 0.000 2.178 376 D HA -0.087 4.630 4.640 0.127 0.000 0.202 376 D C 2.188 178.539 176.300 0.085 0.000 0.974 376 D CA 0.850 54.951 54.000 0.168 0.000 0.841 376 D CB -0.302 40.617 40.800 0.198 0.000 0.953 376 D HN 0.438 nan 8.370 nan 0.000 0.478 377 R N 0.683 121.244 120.500 0.103 0.000 2.096 377 R HA -0.025 4.391 4.340 0.127 0.000 0.235 377 R C 2.277 178.602 176.300 0.041 0.000 1.127 377 R CA 1.113 57.255 56.100 0.070 0.000 0.968 377 R CB -0.183 30.198 30.300 0.134 0.000 0.861 377 R HN 0.074 nan 8.270 nan 0.000 0.440 378 A N 1.418 124.269 122.820 0.051 0.000 1.858 378 A HA -0.112 4.284 4.320 0.127 0.000 0.216 378 A C 2.404 179.990 177.584 0.003 0.000 1.190 378 A CA 1.686 53.736 52.037 0.023 0.000 0.617 378 A CB -0.719 18.294 19.000 0.023 0.000 0.827 378 A HN 0.381 nan 8.150 nan 0.000 0.443 379 A N -0.666 122.173 122.820 0.031 0.000 1.902 379 A HA -0.147 4.249 4.320 0.127 0.000 0.217 379 A C 2.261 179.888 177.584 0.072 0.000 1.181 379 A CA 1.879 53.938 52.037 0.037 0.000 0.623 379 A CB -0.562 18.493 19.000 0.092 0.000 0.818 379 A HN 0.533 nan 8.150 nan 0.000 0.443 380 M N -1.417 118.217 119.600 0.057 0.000 2.296 380 M HA -0.129 4.427 4.480 0.127 0.000 0.265 380 M C 2.152 178.352 176.300 -0.166 0.000 1.064 380 M CA 1.728 56.976 55.300 -0.087 0.000 1.109 380 M CB -0.166 32.390 32.600 -0.074 0.000 1.396 380 M HN 0.357 nan 8.290 nan 0.000 0.430 381 K N 1.187 121.523 120.400 -0.107 0.000 2.097 381 K HA -0.012 4.384 4.320 0.127 0.000 0.205 381 K C 1.451 177.969 176.600 -0.137 0.000 1.050 381 K CA 1.166 57.379 56.287 -0.124 0.000 0.938 381 K CB -0.143 32.319 32.500 -0.064 0.000 0.718 381 K HN 0.275 nan 8.250 nan 0.000 0.442 382 I N -0.076 120.424 120.570 -0.116 0.000 2.315 382 I HA -0.233 4.013 4.170 0.127 0.000 0.248 382 I C 1.833 177.851 176.117 -0.164 0.000 1.117 382 I CA 0.661 61.889 61.300 -0.120 0.000 1.404 382 I CB -0.101 37.835 38.000 -0.107 0.000 1.071 382 I HN -0.045 nan 8.210 nan 0.000 0.419 383 V N 1.144 120.924 119.914 -0.224 0.000 2.332 383 V HA -0.289 3.908 4.120 0.127 0.000 0.248 383 V C 2.362 178.263 176.094 -0.323 0.000 1.055 383 V CA 1.699 63.797 62.300 -0.337 0.000 1.038 383 V CB -0.469 30.956 31.823 -0.663 0.000 0.651 383 V HN 0.400 nan 8.190 nan 0.000 0.450 384 L N -0.384 120.649 121.223 -0.317 0.000 2.275 384 L HA -0.098 4.318 4.340 0.127 0.000 0.215 384 L C 2.390 179.167 176.870 -0.154 0.000 1.119 384 L CA 1.075 55.761 54.840 -0.256 0.000 0.790 384 L CB -0.350 41.513 42.059 -0.328 0.000 0.919 384 L HN 0.365 nan 8.230 nan 0.000 0.443 385 E N -0.958 119.158 120.200 -0.140 0.000 2.472 385 E HA 0.074 4.500 4.350 0.127 0.000 0.196 385 E C 0.486 177.026 176.600 -0.100 0.000 1.033 385 E CA 0.158 56.499 56.400 -0.099 0.000 0.886 385 E CB 0.239 29.888 29.700 -0.084 0.000 0.944 385 E HN 0.245 nan 8.360 nan 0.000 0.492 386 T N 1.965 116.446 114.554 -0.121 0.000 2.869 386 T HA 0.155 4.581 4.350 0.127 0.000 0.295 386 T C 0.281 174.901 174.700 -0.133 0.000 0.987 386 T CA -0.207 61.822 62.100 -0.119 0.000 1.109 386 T CB 1.316 70.108 68.868 -0.128 0.000 0.932 386 T HN -0.044 nan 8.240 nan 0.000 0.518 387 E N 3.648 123.768 120.200 -0.133 0.000 2.373 387 E HA 0.062 4.488 4.350 0.127 0.000 0.267 387 E C -1.457 175.004 176.600 -0.231 0.000 1.032 387 E CA -1.852 54.443 56.400 -0.174 0.000 0.889 387 E CB 0.728 30.344 29.700 -0.140 0.000 0.984 387 E HN 0.335 nan 8.360 nan 0.000 0.425 388 P HA -0.239 nan 4.420 nan 0.000 0.216 388 P C 1.075 178.209 177.300 -0.277 0.000 1.157 388 P CA 1.210 64.001 63.100 -0.516 0.000 0.880 388 P CB 0.228 31.267 31.700 -1.101 0.000 0.791 389 R N -0.742 119.626 120.500 -0.221 0.000 2.117 389 R HA -0.081 4.336 4.340 0.127 0.000 0.243 389 R C 1.554 177.796 176.300 -0.095 0.000 1.143 389 R CA 1.218 57.240 56.100 -0.129 0.000 0.968 389 R CB -1.374 28.864 30.300 -0.105 0.000 0.863 389 R HN 0.357 nan 8.270 nan 0.000 0.444 390 N N 0.637 119.274 118.700 -0.104 0.000 2.412 390 N HA 0.020 4.836 4.740 0.127 0.000 0.184 390 N C 1.833 177.300 175.510 -0.071 0.000 1.101 390 N CA 0.120 53.122 53.050 -0.079 0.000 0.881 390 N CB 0.148 38.587 38.487 -0.080 0.000 0.969 390 N HN 0.192 nan 8.380 nan 0.000 0.459 391 L N 1.282 122.457 121.223 -0.080 0.000 2.013 391 L HA -0.167 4.250 4.340 0.127 0.000 0.212 391 L C -0.462 176.396 176.870 -0.019 0.000 1.073 391 L CA 1.798 56.606 54.840 -0.054 0.000 0.753 391 L CB -1.675 40.362 42.059 -0.035 0.000 0.890 391 L HN 0.083 nan 8.230 nan 0.000 0.432 392 P HA -0.171 nan 4.420 nan 0.000 0.215 392 P C 1.353 178.654 177.300 0.001 0.000 1.153 392 P CA 1.732 64.841 63.100 0.015 0.000 0.853 392 P CB -0.011 31.700 31.700 0.019 0.000 0.788 393 A N -1.093 121.716 122.820 -0.018 0.000 2.066 393 A HA -0.041 4.355 4.320 0.127 0.000 0.218 393 A C 1.025 178.586 177.584 -0.038 0.000 1.157 393 A CA 0.129 52.151 52.037 -0.026 0.000 0.670 393 A CB -1.355 17.626 19.000 -0.032 0.000 0.804 393 A HN 0.146 nan 8.150 nan 0.000 0.453 394 L N 1.141 122.336 121.223 -0.047 0.000 2.578 394 L HA -0.008 4.408 4.340 0.127 0.000 0.279 394 L C -0.601 176.221 176.870 -0.079 0.000 1.227 394 L CA 0.766 55.564 54.840 -0.069 0.000 0.900 394 L CB 0.148 42.162 42.059 -0.075 0.000 1.144 394 L HN 0.173 nan 8.230 nan 0.000 0.496 395 D N 5.975 126.315 120.400 -0.100 0.000 2.683 395 D HA 0.254 4.970 4.640 0.127 0.000 0.309 395 D C -0.395 175.802 176.300 -0.171 0.000 1.238 395 D CA -0.138 53.796 54.000 -0.111 0.000 0.936 395 D CB 0.373 41.125 40.800 -0.080 0.000 1.001 395 D HN 0.236 nan 8.370 nan 0.000 0.505 396 I N 0.718 121.125 120.570 -0.272 0.000 2.562 396 I HA 0.236 4.482 4.170 0.127 0.000 0.301 396 I C 0.930 176.702 176.117 -0.576 0.000 1.003 396 I CA -0.471 60.570 61.300 -0.432 0.000 1.127 396 I CB 1.865 39.512 38.000 -0.588 0.000 1.304 396 I HN -0.149 nan 8.210 nan 0.000 0.446 397 T N 5.622 119.892 114.554 -0.473 0.000 2.856 397 T HA 0.552 4.979 4.350 0.127 0.000 0.292 397 T C -0.489 173.946 174.700 -0.442 0.000 0.980 397 T CA -0.018 61.879 62.100 -0.339 0.000 1.091 397 T CB 0.370 69.147 68.868 -0.151 0.000 0.936 397 T HN 0.192 nan 8.240 nan 0.000 0.503 398 F N 1.390 121.345 119.950 0.007 0.000 2.529 398 F HA 0.360 4.962 4.527 0.126 0.000 0.320 398 F C 0.940 176.770 175.800 0.050 0.000 1.118 398 F CA -1.069 56.944 58.000 0.023 0.000 0.915 398 F CB 1.709 40.722 39.000 0.022 0.000 1.161 398 F HN 0.312 nan 8.300 nan 0.000 0.445 399 V N -0.045 120.038 119.914 0.282 0.000 2.341 399 V HA -0.114 4.082 4.120 0.127 0.000 0.240 399 V C 0.776 176.991 176.094 0.202 0.000 1.035 399 V CA 0.787 63.206 62.300 0.197 0.000 1.033 399 V CB -0.233 31.693 31.823 0.171 0.000 0.678 399 V HN 0.695 nan 8.190 nan 0.000 0.464 400 D N 0.939 121.485 120.400 0.244 0.000 2.450 400 D HA -0.028 4.688 4.640 0.127 0.000 0.247 400 D C 0.910 177.325 176.300 0.193 0.000 1.162 400 D CA 0.230 54.379 54.000 0.247 0.000 0.879 400 D CB 1.028 42.081 40.800 0.423 0.000 1.163 400 D HN 0.277 nan 8.370 nan 0.000 0.472 401 K N 3.027 123.517 120.400 0.150 0.000 2.360 401 K HA -0.111 4.286 4.320 0.127 0.000 0.201 401 K C 1.887 178.550 176.600 0.105 0.000 1.046 401 K CA 0.646 57.002 56.287 0.115 0.000 0.945 401 K CB 0.344 32.899 32.500 0.091 0.000 0.750 401 K HN 0.353 nan 8.250 nan 0.000 0.464 402 R N 0.660 121.245 120.500 0.143 0.000 2.090 402 R HA -0.000 4.416 4.340 0.127 0.000 0.228 402 R C 2.212 178.546 176.300 0.056 0.000 1.110 402 R CA 0.946 57.128 56.100 0.137 0.000 0.973 402 R CB -0.312 30.134 30.300 0.243 0.000 0.869 402 R HN 0.149 nan 8.270 nan 0.000 0.440 403 I N 1.115 121.685 120.570 0.001 0.000 2.145 403 I HA -0.334 3.912 4.170 0.127 0.000 0.244 403 I C 2.183 178.196 176.117 -0.174 0.000 1.075 403 I CA 1.569 62.736 61.300 -0.221 0.000 1.332 403 I CB -0.354 37.286 38.000 -0.601 0.000 1.033 403 I HN 0.254 nan 8.210 nan 0.000 0.410 404 E N 0.842 120.998 120.200 -0.074 0.000 2.097 404 E HA -0.259 4.167 4.350 0.127 0.000 0.196 404 E C 2.205 178.851 176.600 0.077 0.000 1.000 404 E CA 1.425 57.844 56.400 0.031 0.000 0.804 404 E CB 0.003 29.748 29.700 0.074 0.000 0.740 404 E HN 0.492 nan 8.360 nan 0.000 0.454 405 K N 0.265 120.702 120.400 0.062 0.000 2.103 405 K HA -0.070 4.326 4.320 0.127 0.000 0.204 405 K C 2.275 178.933 176.600 0.096 0.000 1.052 405 K CA 0.689 57.034 56.287 0.097 0.000 0.945 405 K CB -0.085 32.458 32.500 0.070 0.000 0.722 405 K HN 0.124 nan 8.250 nan 0.000 0.443 406 L N 0.853 122.074 121.223 -0.002 0.000 2.046 406 L HA -0.201 4.216 4.340 0.127 0.000 0.208 406 L C 2.446 179.361 176.870 0.076 0.000 1.077 406 L CA 0.599 55.372 54.840 -0.112 0.000 0.747 406 L CB -0.384 41.435 42.059 -0.401 0.000 0.896 406 L HN 0.146 nan 8.230 nan 0.000 0.432 407 L N -0.746 120.605 121.223 0.212 0.000 2.017 407 L HA -0.235 4.181 4.340 0.127 0.000 0.208 407 L C 2.325 179.343 176.870 0.246 0.000 1.073 407 L CA 1.695 56.712 54.840 0.296 0.000 0.745 407 L CB -0.647 41.494 42.059 0.136 0.000 0.894 407 L HN 0.106 nan 8.230 nan 0.000 0.432 408 F N 0.421 120.419 119.950 0.079 0.000 2.134 408 F HA -0.232 4.369 4.527 0.123 0.000 0.299 408 F C 2.288 178.066 175.800 -0.037 0.000 1.097 408 F CA 1.790 59.810 58.000 0.032 0.000 1.264 408 F CB -0.448 38.573 39.000 0.036 0.000 1.001 408 F HN 0.236 nan 8.300 nan 0.000 0.479 409 N N -0.567 118.105 118.700 -0.046 0.000 2.166 409 N HA -0.238 4.579 4.740 0.127 0.000 0.186 409 N C 1.800 177.160 175.510 -0.250 0.000 1.019 409 N CA 1.484 54.421 53.050 -0.188 0.000 0.856 409 N CB -1.027 37.472 38.487 0.020 0.000 0.993 409 N HN 0.461 nan 8.380 nan 0.000 0.426 410 Y N 2.023 122.212 120.300 -0.186 0.000 2.128 410 Y HA -0.149 4.481 4.550 0.134 0.000 0.284 410 Y C 2.297 178.083 175.900 -0.190 0.000 1.154 410 Y CA 1.678 59.708 58.100 -0.116 0.000 1.149 410 Y CB -0.052 38.501 38.460 0.154 0.000 0.976 410 Y HN -0.038 nan 8.280 nan 0.000 0.505 411 R N -0.330 120.086 120.500 -0.139 0.000 2.057 411 R HA -0.056 4.361 4.340 0.127 0.000 0.229 411 R C 2.580 178.583 176.300 -0.495 0.000 1.136 411 R CA 1.151 57.137 56.100 -0.190 0.000 0.952 411 R CB -0.726 29.517 30.300 -0.096 0.000 0.848 411 R HN 0.390 nan 8.270 nan 0.000 0.430 412 A N 1.223 123.522 122.820 -0.869 0.000 1.933 412 A HA -0.165 4.232 4.320 0.127 0.000 0.218 412 A C 2.098 179.026 177.584 -1.094 0.000 1.175 412 A CA 1.291 52.570 52.037 -1.263 0.000 0.628 412 A CB -0.317 17.299 19.000 -2.307 0.000 0.814 412 A HN 0.202 nan 8.150 nan 0.000 0.444 413 R N -0.685 119.292 120.500 -0.871 0.000 2.075 413 R HA 0.006 4.423 4.340 0.127 0.000 0.226 413 R C 1.424 177.425 176.300 -0.500 0.000 1.114 413 R CA 1.379 57.167 56.100 -0.521 0.000 0.972 413 R CB -0.130 29.983 30.300 -0.313 0.000 0.869 413 R HN 0.538 nan 8.270 nan 0.000 0.437 414 N N -0.624 117.628 118.700 -0.746 0.000 2.414 414 N HA 0.036 4.853 4.740 0.127 0.000 0.177 414 N C -0.200 174.602 175.510 -1.181 0.000 1.062 414 N CA 0.682 53.096 53.050 -1.059 0.000 0.890 414 N CB 0.673 38.194 38.487 -1.610 0.000 1.070 414 N HN 0.087 nan 8.380 nan 0.000 0.454 415 F N 0.345 120.096 119.950 -0.332 0.000 2.564 415 F HA 0.392 4.991 4.527 0.120 0.000 0.329 415 F C -1.862 173.793 175.800 -0.241 0.000 1.458 415 F CA -1.738 56.113 58.000 -0.248 0.000 1.117 415 F CB 1.676 40.535 39.000 -0.236 0.000 1.383 415 F HN -0.173 nan 8.300 nan 0.000 0.571 416 P HA -0.176 nan 4.420 nan 0.000 0.216 416 P C 1.958 179.221 177.300 -0.061 0.000 1.153 416 P CA 1.607 64.612 63.100 -0.160 0.000 0.858 416 P CB 0.169 31.791 31.700 -0.130 0.000 0.789 417 G N -1.752 107.039 108.800 -0.014 0.000 2.586 417 G HA2 -0.176 3.860 3.960 0.127 0.000 0.215 417 G HA3 -0.176 3.860 3.960 0.127 0.000 0.215 417 G C 1.299 176.201 174.900 0.004 0.000 1.128 417 G CA 0.924 46.027 45.100 0.005 0.000 0.774 417 G HN 0.229 nan 8.290 nan 0.000 0.543 418 T N 0.544 115.098 114.554 -0.001 0.000 3.081 418 T HA 0.282 4.708 4.350 0.127 0.000 0.250 418 T C 0.929 175.627 174.700 -0.003 0.000 1.100 418 T CA -0.316 61.780 62.100 -0.008 0.000 1.038 418 T CB -0.074 68.789 68.868 -0.009 0.000 0.962 418 T HN 0.054 nan 8.240 nan 0.000 0.516 419 L N 2.939 124.158 121.223 -0.008 0.000 2.371 419 L HA 0.352 4.769 4.340 0.127 0.000 0.272 419 L C 0.455 177.372 176.870 0.078 0.000 1.124 419 L CA -0.990 53.866 54.840 0.026 0.000 0.816 419 L CB 0.560 42.619 42.059 0.001 0.000 1.129 419 L HN 0.273 nan 8.230 nan 0.000 0.448 420 D N 0.301 120.766 120.400 0.109 0.000 2.411 420 D HA -0.066 4.650 4.640 0.127 0.000 0.251 420 D C 0.881 177.301 176.300 0.198 0.000 1.201 420 D CA -0.306 53.774 54.000 0.134 0.000 0.996 420 D CB 0.493 41.365 40.800 0.121 0.000 1.101 420 D HN 0.443 nan 8.370 nan 0.000 0.504 421 Y N 0.561 120.896 120.300 0.058 0.000 2.102 421 Y HA -0.265 4.343 4.550 0.096 0.000 0.280 421 Y C 2.438 178.386 175.900 0.081 0.000 1.178 421 Y CA 2.535 60.672 58.100 0.062 0.000 1.146 421 Y CB -0.878 37.610 38.460 0.046 0.000 0.968 421 Y HN 0.511 nan 8.280 nan 0.000 0.504 422 A N -0.106 122.763 122.820 0.082 0.000 1.930 422 A HA -0.181 4.216 4.320 0.127 0.000 0.217 422 A C 2.110 179.724 177.584 0.050 0.000 1.175 422 A CA 1.751 53.778 52.037 -0.017 0.000 0.627 422 A CB -0.676 18.344 19.000 0.033 0.000 0.815 422 A HN 0.633 nan 8.150 nan 0.000 0.443 423 E N -0.301 119.984 120.200 0.141 0.000 2.150 423 E HA -0.215 4.211 4.350 0.127 0.000 0.193 423 E C 2.220 179.000 176.600 0.300 0.000 0.985 423 E CA 1.240 57.805 56.400 0.274 0.000 0.814 423 E CB -0.191 29.711 29.700 0.337 0.000 0.752 423 E HN 0.744 nan 8.360 nan 0.000 0.466 424 Q N 0.591 120.506 119.800 0.192 0.000 2.119 424 Q HA -0.190 4.226 4.340 0.127 0.000 0.201 424 Q C 2.153 178.260 176.000 0.178 0.000 0.972 424 Q CA 1.148 57.070 55.803 0.199 0.000 0.847 424 Q CB -0.047 28.785 28.738 0.158 0.000 0.903 424 Q HN 0.330 nan 8.270 nan 0.000 0.433 425 Q N 0.265 120.092 119.800 0.044 0.000 2.084 425 Q HA -0.160 4.256 4.340 0.127 0.000 0.202 425 Q C 2.131 178.179 176.000 0.081 0.000 0.978 425 Q CA 1.093 56.893 55.803 -0.004 0.000 0.844 425 Q CB -0.116 28.541 28.738 -0.135 0.000 0.898 425 Q HN 0.232 nan 8.270 nan 0.000 0.426 426 R N 0.123 120.706 120.500 0.138 0.000 2.081 426 R HA -0.174 4.243 4.340 0.127 0.000 0.235 426 R C 1.985 178.470 176.300 0.308 0.000 1.131 426 R CA 1.323 57.524 56.100 0.168 0.000 0.960 426 R CB -0.351 30.025 30.300 0.126 0.000 0.856 426 R HN 0.494 nan 8.270 nan 0.000 0.436 427 W N 0.967 122.412 121.300 0.242 0.000 2.402 427 W HA -0.206 4.483 4.660 0.048 0.000 0.286 427 W C 1.544 178.173 176.519 0.184 0.000 1.221 427 W CA 0.673 58.164 57.345 0.245 0.000 1.257 427 W CB -0.028 29.518 29.460 0.143 0.000 1.120 427 W HN 0.218 nan 8.180 nan 0.000 0.551 428 L N 1.352 122.654 121.223 0.132 0.000 2.093 428 L HA -0.207 4.209 4.340 0.127 0.000 0.208 428 L C 2.465 179.295 176.870 -0.066 0.000 1.085 428 L CA 2.305 57.150 54.840 0.008 0.000 0.755 428 L CB -0.860 41.233 42.059 0.056 0.000 0.904 428 L HN -0.166 nan 8.230 nan 0.000 0.435 429 E N -1.125 119.062 120.200 -0.022 0.000 2.106 429 E HA -0.307 4.120 4.350 0.127 0.000 0.192 429 E C 2.162 178.700 176.600 -0.104 0.000 0.984 429 E CA 1.661 58.035 56.400 -0.043 0.000 0.806 429 E CB -0.245 29.451 29.700 -0.007 0.000 0.750 429 E HN 0.673 nan 8.360 nan 0.000 0.458 430 H N 0.241 119.169 119.070 -0.237 0.000 2.319 430 H HA 0.009 4.635 4.556 0.117 0.000 0.299 430 H C 1.927 176.962 175.328 -0.489 0.000 1.092 430 H CA 2.307 58.135 56.048 -0.366 0.000 1.302 430 H CB 0.012 29.459 29.762 -0.524 0.000 1.373 430 H HN 0.061 nan 8.280 nan 0.000 0.497 431 R N -0.279 119.783 120.500 -0.730 0.000 2.115 431 R HA -0.072 4.344 4.340 0.127 0.000 0.230 431 R C 2.584 178.612 176.300 -0.454 0.000 1.111 431 R CA 1.276 56.941 56.100 -0.724 0.000 0.976 431 R CB -0.157 29.920 30.300 -0.372 0.000 0.870 431 R HN 0.326 nan 8.270 nan 0.000 0.445 432 R N 0.609 120.964 120.500 -0.241 0.000 2.092 432 R HA -0.100 4.317 4.340 0.127 0.000 0.231 432 R C 1.791 178.007 176.300 -0.140 0.000 1.119 432 R CA 1.155 57.197 56.100 -0.098 0.000 0.970 432 R CB 0.173 30.440 30.300 -0.055 0.000 0.864 432 R HN 0.100 nan 8.270 nan 0.000 0.440 433 Q N -0.212 119.449 119.800 -0.232 0.000 2.369 433 Q HA -0.032 4.384 4.340 0.127 0.000 0.206 433 Q C 1.908 177.742 176.000 -0.278 0.000 0.963 433 Q CA 0.790 56.471 55.803 -0.203 0.000 0.894 433 Q CB 0.380 29.014 28.738 -0.174 0.000 0.965 433 Q HN 0.261 nan 8.270 nan 0.000 0.475 434 V N -0.677 118.943 119.914 -0.491 0.000 2.426 434 V HA -0.025 4.171 4.120 0.127 0.000 0.242 434 V C 0.925 176.857 176.094 -0.269 0.000 1.036 434 V CA 0.781 62.745 62.300 -0.559 0.000 1.044 434 V CB -0.224 31.010 31.823 -0.981 0.000 0.688 434 V HN 0.174 nan 8.190 nan 0.000 0.462 435 F N 2.455 122.404 119.950 -0.001 0.000 2.640 435 F HA 0.228 4.822 4.527 0.112 0.000 0.354 435 F C 1.243 177.084 175.800 0.068 0.000 1.213 435 F CA -0.609 57.451 58.000 0.101 0.000 1.314 435 F CB -0.488 38.483 39.000 -0.048 0.000 1.679 435 F HN 0.133 nan 8.300 nan 0.000 0.622 436 T N -1.930 112.782 114.554 0.263 0.000 2.828 436 T HA 0.147 4.573 4.350 0.127 0.000 0.290 436 T C -1.705 173.097 174.700 0.168 0.000 1.019 436 T CA -1.698 60.497 62.100 0.159 0.000 1.031 436 T CB 1.378 70.312 68.868 0.110 0.000 1.001 436 T HN 0.029 nan 8.240 nan 0.000 0.531 437 P HA -0.175 nan 4.420 nan 0.000 0.215 437 P C 1.842 179.206 177.300 0.108 0.000 1.157 437 P CA 1.200 64.353 63.100 0.088 0.000 0.874 437 P CB 0.010 31.747 31.700 0.062 0.000 0.790 438 E N -0.745 119.529 120.200 0.122 0.000 2.110 438 E HA -0.214 4.213 4.350 0.127 0.000 0.193 438 E C 1.994 178.727 176.600 0.220 0.000 0.988 438 E CA 1.205 57.687 56.400 0.136 0.000 0.804 438 E CB -1.473 28.296 29.700 0.114 0.000 0.745 438 E HN 0.208 nan 8.360 nan 0.000 0.458 439 F N 2.268 122.262 119.950 0.073 0.000 2.113 439 F HA -0.009 4.592 4.527 0.123 0.000 0.297 439 F C 2.206 178.086 175.800 0.135 0.000 1.103 439 F CA 0.916 58.976 58.000 0.100 0.000 1.248 439 F CB -0.488 38.566 39.000 0.091 0.000 0.999 439 F HN -0.088 nan 8.300 nan 0.000 0.475 440 L N -0.259 120.946 121.223 -0.030 0.000 2.083 440 L HA -0.211 4.205 4.340 0.127 0.000 0.209 440 L C 2.484 179.370 176.870 0.026 0.000 1.083 440 L CA 1.522 56.289 54.840 -0.122 0.000 0.752 440 L CB -0.785 41.242 42.059 -0.053 0.000 0.899 440 L HN 0.204 nan 8.230 nan 0.000 0.433 441 Q N 0.471 120.307 119.800 0.061 0.000 2.079 441 Q HA -0.120 4.297 4.340 0.127 0.000 0.200 441 Q C 2.108 178.142 176.000 0.057 0.000 0.974 441 Q CA 1.928 57.763 55.803 0.054 0.000 0.840 441 Q CB -0.544 28.226 28.738 0.053 0.000 0.898 441 Q HN 0.390 nan 8.270 nan 0.000 0.430 442 G N -1.027 107.835 108.800 0.102 0.000 2.422 442 G HA2 -0.290 3.747 3.960 0.127 0.000 0.218 442 G HA3 -0.290 3.747 3.960 0.127 0.000 0.218 442 G C 1.249 176.205 174.900 0.093 0.000 1.146 442 G CA 0.801 45.970 45.100 0.115 0.000 0.769 442 G HN 0.443 nan 8.290 nan 0.000 0.547 443 Y N 1.764 122.027 120.300 -0.060 0.000 2.145 443 Y HA 0.011 4.641 4.550 0.133 0.000 0.286 443 Y C 3.014 178.880 175.900 -0.056 0.000 1.145 443 Y CA 1.419 59.464 58.100 -0.091 0.000 1.148 443 Y CB -0.335 37.968 38.460 -0.263 0.000 0.981 443 Y HN 0.245 nan 8.280 nan 0.000 0.507 444 A N -0.127 122.725 122.820 0.053 0.000 1.902 444 A HA -0.197 4.199 4.320 0.127 0.000 0.217 444 A C 1.952 179.423 177.584 -0.189 0.000 1.181 444 A CA 1.975 53.915 52.037 -0.162 0.000 0.623 444 A CB -0.838 18.036 19.000 -0.210 0.000 0.818 444 A HN 0.493 nan 8.150 nan 0.000 0.443 445 D N -0.608 119.729 120.400 -0.105 0.000 2.123 445 D HA -0.181 4.536 4.640 0.127 0.000 0.196 445 D C 1.878 178.114 176.300 -0.106 0.000 0.992 445 D CA 1.615 55.560 54.000 -0.092 0.000 0.833 445 D CB -0.337 40.438 40.800 -0.041 0.000 0.954 445 D HN 0.750 nan 8.370 nan 0.000 0.455 446 E N 0.153 120.282 120.200 -0.119 0.000 2.072 446 E HA -0.113 4.313 4.350 0.127 0.000 0.191 446 E C 2.335 178.844 176.600 -0.151 0.000 0.985 446 E CA 0.428 56.752 56.400 -0.127 0.000 0.801 446 E CB -0.041 29.567 29.700 -0.154 0.000 0.750 446 E HN 0.203 nan 8.360 nan 0.000 0.452 447 L N 0.457 121.550 121.223 -0.217 0.000 2.017 447 L HA -0.230 4.187 4.340 0.127 0.000 0.208 447 L C 2.751 179.531 176.870 -0.151 0.000 1.073 447 L CA 1.442 56.172 54.840 -0.184 0.000 0.745 447 L CB -0.474 41.460 42.059 -0.209 0.000 0.894 447 L HN 0.232 nan 8.230 nan 0.000 0.432 448 Q N -0.596 119.090 119.800 -0.189 0.000 2.061 448 Q HA -0.287 4.129 4.340 0.127 0.000 0.204 448 Q C 2.277 178.214 176.000 -0.105 0.000 0.984 448 Q CA 2.062 57.768 55.803 -0.163 0.000 0.846 448 Q CB -0.222 28.413 28.738 -0.172 0.000 0.902 448 Q HN 0.479 nan 8.270 nan 0.000 0.421 449 M N 0.263 119.808 119.600 -0.092 0.000 2.159 449 M HA -0.177 4.380 4.480 0.127 0.000 0.263 449 M C 1.708 177.974 176.300 -0.057 0.000 1.063 449 M CA 1.491 56.749 55.300 -0.071 0.000 1.110 449 M CB 0.050 32.614 32.600 -0.059 0.000 1.374 449 M HN 0.238 nan 8.290 nan 0.000 0.411 450 L N -0.633 120.577 121.223 -0.023 0.000 2.109 450 L HA -0.127 4.289 4.340 0.127 0.000 0.207 450 L C 2.533 179.464 176.870 0.102 0.000 1.086 450 L CA 0.664 55.547 54.840 0.073 0.000 0.760 450 L CB -0.742 41.388 42.059 0.117 0.000 0.910 450 L HN 0.287 nan 8.230 nan 0.000 0.437 451 V N -0.543 119.388 119.914 0.029 0.000 2.427 451 V HA -0.242 3.954 4.120 0.127 0.000 0.248 451 V C 2.508 178.599 176.094 -0.004 0.000 1.051 451 V CA 1.580 63.897 62.300 0.028 0.000 1.048 451 V CB -0.181 31.629 31.823 -0.021 0.000 0.666 451 V HN 0.479 nan 8.190 nan 0.000 0.456 452 Q N -0.114 119.657 119.800 -0.047 0.000 2.084 452 Q HA -0.273 4.144 4.340 0.127 0.000 0.202 452 Q C 2.205 178.141 176.000 -0.107 0.000 0.978 452 Q CA 2.440 58.202 55.803 -0.068 0.000 0.844 452 Q CB -0.362 28.329 28.738 -0.077 0.000 0.898 452 Q HN 0.855 nan 8.270 nan 0.000 0.426 453 Q N -0.610 119.083 119.800 -0.177 0.000 2.245 453 Q HA -0.116 4.301 4.340 0.127 0.000 0.201 453 Q C 0.217 175.914 176.000 -0.506 0.000 0.955 453 Q CA 0.874 56.447 55.803 -0.383 0.000 0.870 453 Q CB 0.292 28.694 28.738 -0.560 0.000 0.945 453 Q HN 0.407 nan 8.270 nan 0.000 0.461 454 Y N -1.284 119.003 120.300 -0.022 0.000 2.720 454 Y HA 0.426 5.052 4.550 0.127 0.000 0.268 454 Y C 1.325 177.217 175.900 -0.014 0.000 1.142 454 Y CA -0.124 57.967 58.100 -0.016 0.000 1.193 454 Y CB 0.393 38.845 38.460 -0.014 0.000 1.176 454 Y HN 0.166 nan 8.280 nan 0.000 0.542 455 A N 0.211 123.073 122.820 0.070 0.000 1.948 455 A HA -0.242 4.154 4.320 0.127 0.000 0.220 455 A C 1.907 179.520 177.584 0.049 0.000 1.177 455 A CA 2.403 54.467 52.037 0.045 0.000 0.636 455 A CB -0.323 18.682 19.000 0.008 0.000 0.815 455 A HN 0.454 nan 8.150 nan 0.000 0.449 456 D N 0.324 120.755 120.400 0.052 0.000 2.077 456 D HA -0.119 4.597 4.640 0.127 0.000 0.193 456 D C 0.484 176.817 176.300 0.056 0.000 0.989 456 D CA 0.887 54.914 54.000 0.045 0.000 0.831 456 D CB -0.836 39.989 40.800 0.042 0.000 0.979 456 D HN 0.375 nan 8.370 nan 0.000 0.449 457 D N 1.518 121.970 120.400 0.087 0.000 2.433 457 D HA -0.072 4.644 4.640 0.127 0.000 0.274 457 D C 0.915 177.240 176.300 0.042 0.000 1.344 457 D CA 0.218 54.258 54.000 0.067 0.000 0.989 457 D CB 0.513 41.363 40.800 0.083 0.000 1.116 457 D HN 0.095 nan 8.370 nan 0.000 0.533 458 K N 2.588 123.004 120.400 0.027 0.000 2.147 458 K HA -0.159 4.237 4.320 0.127 0.000 0.205 458 K C 1.613 178.220 176.600 0.011 0.000 1.049 458 K CA 0.974 57.272 56.287 0.020 0.000 0.936 458 K CB 0.301 32.810 32.500 0.015 0.000 0.722 458 K HN 0.514 nan 8.250 nan 0.000 0.446 459 E N 0.820 121.020 120.200 0.001 0.000 2.072 459 E HA -0.121 4.305 4.350 0.127 0.000 0.190 459 E C 1.857 178.440 176.600 -0.028 0.000 0.982 459 E CA 0.898 57.291 56.400 -0.012 0.000 0.803 459 E CB 0.113 29.802 29.700 -0.018 0.000 0.755 459 E HN 0.236 nan 8.360 nan 0.000 0.453 460 K N 0.574 120.943 120.400 -0.051 0.000 2.057 460 K HA -0.072 4.325 4.320 0.127 0.000 0.206 460 K C 2.206 178.785 176.600 -0.034 0.000 1.050 460 K CA 0.867 57.094 56.287 -0.100 0.000 0.935 460 K CB -0.035 32.324 32.500 -0.236 0.000 0.715 460 K HN -0.039 nan 8.250 nan 0.000 0.439 461 V N 1.596 121.517 119.914 0.012 0.000 2.407 461 V HA -0.271 3.925 4.120 0.127 0.000 0.248 461 V C 2.354 178.465 176.094 0.029 0.000 1.055 461 V CA 2.031 64.351 62.300 0.034 0.000 1.049 461 V CB -0.685 31.163 31.823 0.041 0.000 0.662 461 V HN 0.354 nan 8.190 nan 0.000 0.455 462 A N -0.206 122.626 122.820 0.020 0.000 1.902 462 A HA -0.164 4.233 4.320 0.127 0.000 0.217 462 A C 2.203 179.804 177.584 0.028 0.000 1.181 462 A CA 1.798 53.850 52.037 0.024 0.000 0.623 462 A CB -0.507 18.502 19.000 0.016 0.000 0.818 462 A HN 0.515 nan 8.150 nan 0.000 0.443 463 L N -0.779 120.452 121.223 0.015 0.000 2.093 463 L HA -0.143 4.273 4.340 0.127 0.000 0.208 463 L C 2.500 179.393 176.870 0.039 0.000 1.085 463 L CA 0.857 55.709 54.840 0.019 0.000 0.755 463 L CB -0.484 41.572 42.059 -0.005 0.000 0.904 463 L HN 0.371 nan 8.230 nan 0.000 0.435 464 L N -0.517 120.728 121.223 0.037 0.000 2.109 464 L HA -0.177 4.240 4.340 0.127 0.000 0.207 464 L C 2.623 179.559 176.870 0.110 0.000 1.086 464 L CA 1.173 56.048 54.840 0.060 0.000 0.760 464 L CB -0.403 41.682 42.059 0.043 0.000 0.910 464 L HN 0.206 nan 8.230 nan 0.000 0.437 465 K N 0.186 120.645 120.400 0.098 0.000 2.057 465 K HA -0.158 4.239 4.320 0.127 0.000 0.207 465 K C 2.247 178.934 176.600 0.144 0.000 1.049 465 K CA 1.424 57.790 56.287 0.131 0.000 0.931 465 K CB -0.239 32.315 32.500 0.089 0.000 0.714 465 K HN 0.271 nan 8.250 nan 0.000 0.440 466 A N 1.481 124.361 122.820 0.100 0.000 1.902 466 A HA -0.142 4.255 4.320 0.127 0.000 0.217 466 A C 2.123 179.780 177.584 0.122 0.000 1.181 466 A CA 1.245 53.333 52.037 0.085 0.000 0.623 466 A CB -0.645 18.385 19.000 0.050 0.000 0.818 466 A HN 0.168 nan 8.150 nan 0.000 0.443 467 L N -1.855 119.455 121.223 0.145 0.000 2.083 467 L HA -0.208 4.208 4.340 0.127 0.000 0.209 467 L C 2.613 179.669 176.870 0.310 0.000 1.083 467 L CA 1.507 56.472 54.840 0.209 0.000 0.752 467 L CB -0.435 41.736 42.059 0.186 0.000 0.899 467 L HN 0.800 nan 8.230 nan 0.000 0.433 468 W N 0.913 122.262 121.300 0.081 0.000 2.409 468 W HA -0.185 4.557 4.660 0.137 0.000 0.299 468 W C 2.324 178.856 176.519 0.023 0.000 1.203 468 W CA 0.958 58.337 57.345 0.057 0.000 1.298 468 W CB 0.019 29.491 29.460 0.020 0.000 1.127 468 W HN 0.242 nan 8.180 nan 0.000 0.528 469 Q N -0.562 119.191 119.800 -0.079 0.000 2.096 469 Q HA -0.300 4.117 4.340 0.127 0.000 0.204 469 Q C 2.061 177.920 176.000 -0.234 0.000 0.982 469 Q CA 2.176 57.855 55.803 -0.208 0.000 0.850 469 Q CB -0.785 27.927 28.738 -0.043 0.000 0.901 469 Q HN 0.329 nan 8.270 nan 0.000 0.422 470 Y N 0.724 120.896 120.300 -0.214 0.000 2.181 470 Y HA -0.232 4.397 4.550 0.133 0.000 0.288 470 Y C 2.167 177.860 175.900 -0.344 0.000 1.146 470 Y CA 1.285 59.253 58.100 -0.220 0.000 1.164 470 Y CB -0.369 38.009 38.460 -0.138 0.000 0.982 470 Y HN 0.097 nan 8.280 nan 0.000 0.515 471 A N -0.222 122.364 122.820 -0.390 0.000 1.933 471 A HA -0.177 4.219 4.320 0.127 0.000 0.218 471 A C 2.048 179.148 177.584 -0.806 0.000 1.175 471 A CA 1.824 53.477 52.037 -0.640 0.000 0.628 471 A CB -0.781 17.927 19.000 -0.487 0.000 0.814 471 A HN 0.497 nan 8.150 nan 0.000 0.444 472 D N -0.044 119.820 120.400 -0.892 0.000 2.092 472 D HA -0.200 4.516 4.640 0.127 0.000 0.193 472 D C 2.076 178.024 176.300 -0.588 0.000 0.994 472 D CA 1.884 55.414 54.000 -0.784 0.000 0.828 472 D CB -0.366 39.999 40.800 -0.724 0.000 0.963 472 D HN 0.863 nan 8.370 nan 0.000 0.450 473 E N 0.450 120.339 120.200 -0.519 0.000 2.152 473 E HA -0.098 4.328 4.350 0.127 0.000 0.192 473 E C 2.318 178.646 176.600 -0.453 0.000 0.983 473 E CA 0.633 56.777 56.400 -0.426 0.000 0.818 473 E CB -0.338 29.168 29.700 -0.323 0.000 0.758 473 E HN 0.352 nan 8.360 nan 0.000 0.467 474 I N 0.381 120.576 120.570 -0.626 0.000 3.228 474 I HA -0.020 4.226 4.170 0.127 0.000 0.279 474 I C 1.071 176.826 176.117 -0.603 0.000 1.221 474 I CA 0.447 61.401 61.300 -0.576 0.000 1.458 474 I CB 0.624 38.162 38.000 -0.769 0.000 1.105 474 I HN 0.057 nan 8.210 nan 0.000 0.445 475 V N -0.159 119.297 119.914 -0.763 0.000 3.548 475 V HA 0.224 4.420 4.120 0.127 0.000 0.279 475 V C 0.392 176.204 176.094 -0.470 0.000 1.446 475 V CA -0.142 61.646 62.300 -0.854 0.000 1.023 475 V CB 0.143 31.171 31.823 -1.325 0.000 0.820 475 V HN 0.146 nan 8.190 nan 0.000 0.438 476 E N 0.421 120.366 120.200 -0.425 0.000 2.343 476 E HA 0.478 4.905 4.350 0.127 0.000 0.269 476 E C -0.012 176.510 176.600 -0.131 0.000 1.047 476 E CA 0.188 56.418 56.400 -0.284 0.000 0.874 476 E CB 0.141 29.595 29.700 -0.409 0.000 1.033 476 E HN 0.519 nan 8.360 nan 0.000 0.409 477 H N 0.000 119.006 119.070 -0.106 0.000 2.539 477 H HA 0.000 4.631 4.556 0.124 0.000 0.296 477 H CA 0.000 56.009 56.048 -0.066 0.000 1.023 477 H CB 0.000 29.723 29.762 -0.064 0.000 1.292 477 H HN 0.000 nan 8.280 nan 0.000 0.496