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 3he3_1_C DATA FIRST_RESID 28 DATA SEQUENCE KGFDYLIVGA GFAGSVLAER LASSGQRVLI VDRRPHIGGN AYDCYDDAGV DATA SEQUENCE LIHPYGPHIF HTNSKDVFEY LSRFTEWRPY QHRVLASVDG QLLPIPINLD DATA SEQUENCE TVNRLYGLNL TSFQVEEFFA SVAEKVEQVR TSEDVVVSKV GRDLYNKFFR DATA SEQUENCE GYTRKQWGLD PSELDASVTA RVPTRTNRDN RYFADTYQAM PLHGYTRMFQ DATA SEQUENCE NMLSSPNIKV MLNTDYREIA DFIPFQHMIY TGPVDAFFDF CYGKLPYRSL DATA SEQUENCE EFRHETHDTE QLLPTGTVNY PNDYAYTRVS EFKHITGQRH HQTSVVYEYP DATA SEQUENCE RAEGDPYYPV PRPENAELYK KYEALADAAQ DVTFVGRLAT YRYYNMDQVV DATA SEQUENCE AQALATFRRL QG 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.564 176.600 -0.061 0.000 0.988 28 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 28 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 29 G N 0.098 108.817 108.800 -0.136 0.000 2.520 29 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 29 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 29 G C -1.060 173.616 174.900 -0.373 0.000 1.161 29 G CA 0.032 44.992 45.100 -0.233 0.000 0.946 29 G HN 0.386 nan 8.290 nan 0.000 0.565 30 F N 1.313 121.330 119.950 0.112 0.000 2.492 30 F HA 0.533 5.059 4.527 -0.001 0.000 0.327 30 F C 1.246 177.113 175.800 0.112 0.000 1.079 30 F CA -0.408 57.663 58.000 0.119 0.000 0.967 30 F CB 1.740 40.822 39.000 0.137 0.000 1.169 30 F HN 0.355 nan 8.300 nan 0.000 0.472 31 D N 0.656 121.230 120.400 0.289 0.000 2.097 31 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 31 D C -0.339 175.964 176.300 0.005 0.000 0.989 31 D CA 2.039 56.110 54.000 0.118 0.000 0.827 31 D CB -0.051 40.855 40.800 0.176 0.000 0.966 31 D HN 0.323 nan 8.370 nan 0.000 0.456 32 Y N -0.764 119.696 120.300 0.267 0.000 2.425 32 Y HA 0.395 4.945 4.550 -0.001 0.000 0.344 32 Y C -0.483 175.458 175.900 0.069 0.000 0.969 32 Y CA -1.208 57.017 58.100 0.208 0.000 1.052 32 Y CB 1.997 40.547 38.460 0.150 0.000 1.215 32 Y HN -0.239 nan 8.280 nan 0.000 0.451 33 L N 5.287 126.577 121.223 0.111 0.000 2.298 33 L HA 0.630 4.970 4.340 -0.001 0.000 0.284 33 L C -1.322 175.443 176.870 -0.175 0.000 1.013 33 L CA -0.525 54.172 54.840 -0.237 0.000 0.824 33 L CB 0.389 41.969 42.059 -0.799 0.000 1.221 33 L HN 0.514 nan 8.230 nan 0.000 0.418 34 I N 6.034 126.503 120.570 -0.168 0.000 2.330 34 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 34 I C -0.559 175.445 176.117 -0.188 0.000 1.001 34 I CA -0.885 60.330 61.300 -0.143 0.000 1.193 34 I CB 1.764 39.698 38.000 -0.111 0.000 1.345 34 I HN 0.249 nan 8.210 nan 0.000 0.461 35 V N 5.955 125.746 119.914 -0.204 0.000 2.320 35 V HA 0.710 4.829 4.120 -0.001 0.000 0.265 35 V C 0.529 176.471 176.094 -0.253 0.000 1.048 35 V CA -0.277 61.898 62.300 -0.209 0.000 0.865 35 V CB 0.227 31.924 31.823 -0.210 0.000 1.043 35 V HN 1.064 nan 8.190 nan 0.000 0.474 36 G N 3.964 112.636 108.800 -0.213 0.000 3.101 36 G HA2 0.328 4.287 3.960 -0.001 0.000 0.672 36 G HA3 0.328 4.287 3.960 -0.001 0.000 0.672 36 G C -0.172 174.607 174.900 -0.201 0.000 1.331 36 G CA -0.262 44.703 45.100 -0.225 0.000 0.925 36 G HN 1.175 nan 8.290 nan 0.000 0.596 37 A N 1.303 123.986 122.820 -0.229 0.000 2.545 37 A HA 0.756 5.075 4.320 -0.001 0.000 0.277 37 A C 1.504 178.887 177.584 -0.336 0.000 1.301 37 A CA 1.239 53.130 52.037 -0.245 0.000 0.935 37 A CB -0.156 18.686 19.000 -0.263 0.000 1.093 37 A HN 2.078 nan 8.150 nan 0.000 0.519 38 G N -1.331 107.313 108.800 -0.261 0.000 2.516 38 G HA2 0.351 4.310 3.960 -0.001 0.000 0.276 38 G HA3 0.351 4.310 3.960 -0.001 0.000 0.276 38 G C 0.628 175.520 174.900 -0.015 0.000 1.390 38 G CA -0.400 44.550 45.100 -0.250 0.000 1.050 38 G HN 0.179 nan 8.290 nan 0.000 0.519 39 F N 0.674 120.745 119.950 0.201 0.000 2.095 39 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 39 F C 3.103 178.979 175.800 0.126 0.000 1.104 39 F CA 1.854 60.019 58.000 0.275 0.000 1.232 39 F CB -0.228 38.906 39.000 0.222 0.000 0.987 39 F HN 0.369 nan 8.300 nan 0.000 0.475 40 A N 0.350 123.321 122.820 0.252 0.000 1.849 40 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 40 A C 2.501 180.117 177.584 0.054 0.000 1.202 40 A CA 2.209 54.316 52.037 0.118 0.000 0.629 40 A CB -1.697 17.340 19.000 0.062 0.000 0.834 40 A HN 0.431 nan 8.150 nan 0.000 0.447 41 G N -1.576 107.225 108.800 0.001 0.000 2.408 41 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 41 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 41 G C 1.818 176.698 174.900 -0.034 0.000 1.150 41 G CA 1.284 46.354 45.100 -0.050 0.000 0.776 41 G HN 0.491 nan 8.290 nan 0.000 0.542 42 S N -0.287 115.426 115.700 0.021 0.000 2.383 42 S HA -0.054 4.415 4.470 -0.001 0.000 0.227 42 S C 2.507 177.107 174.600 -0.000 0.000 1.026 42 S CA 0.886 59.105 58.200 0.032 0.000 0.981 42 S CB -0.091 63.228 63.200 0.199 0.000 0.818 42 S HN 0.174 nan 8.310 nan 0.000 0.472 43 V N 1.927 121.876 119.914 0.060 0.000 2.307 43 V HA -0.122 3.998 4.120 -0.001 0.000 0.245 43 V C 2.169 178.214 176.094 -0.082 0.000 1.045 43 V CA 1.449 63.776 62.300 0.045 0.000 1.024 43 V CB -0.566 31.311 31.823 0.090 0.000 0.651 43 V HN 0.404 nan 8.190 nan 0.000 0.449 44 L N -0.178 120.993 121.223 -0.087 0.000 2.046 44 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 44 L C 2.722 179.475 176.870 -0.194 0.000 1.077 44 L CA 1.566 56.318 54.840 -0.147 0.000 0.747 44 L CB -0.726 41.283 42.059 -0.083 0.000 0.896 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 A N -0.427 122.309 122.820 -0.140 0.000 1.865 45 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 45 A C 2.295 179.798 177.584 -0.135 0.000 1.191 45 A CA 1.980 53.940 52.037 -0.129 0.000 0.623 45 A CB -0.635 18.305 19.000 -0.101 0.000 0.826 45 A HN 0.416 nan 8.150 nan 0.000 0.444 46 E N -0.101 120.015 120.200 -0.139 0.000 2.118 46 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 46 E C 2.214 178.730 176.600 -0.141 0.000 0.992 46 E CA 1.101 57.425 56.400 -0.127 0.000 0.804 46 E CB -0.222 29.378 29.700 -0.167 0.000 0.741 46 E HN 0.454 nan 8.360 nan 0.000 0.458 47 R N -0.004 120.312 120.500 -0.307 0.000 2.055 47 R HA -0.080 4.259 4.340 -0.001 0.000 0.228 47 R C 2.504 178.496 176.300 -0.513 0.000 1.143 47 R CA 0.528 56.216 56.100 -0.686 0.000 0.945 47 R CB -1.116 28.260 30.300 -1.539 0.000 0.841 47 R HN 0.207 nan 8.270 nan 0.000 0.429 48 L N 1.012 122.026 121.223 -0.348 0.000 2.043 48 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 48 L C 2.452 179.334 176.870 0.020 0.000 1.075 48 L CA 2.053 56.859 54.840 -0.057 0.000 0.752 48 L CB -1.408 40.532 42.059 -0.199 0.000 0.891 48 L HN 0.204 nan 8.230 nan 0.000 0.432 49 A N -1.145 121.663 122.820 -0.019 0.000 2.015 49 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 49 A C 2.424 180.035 177.584 0.044 0.000 1.163 49 A CA 1.635 53.691 52.037 0.031 0.000 0.646 49 A CB -0.624 18.382 19.000 0.011 0.000 0.806 49 A HN 0.560 nan 8.150 nan 0.000 0.448 50 S N -0.091 115.623 115.700 0.024 0.000 2.489 50 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 50 S C 1.564 176.215 174.600 0.086 0.000 0.995 50 S CA 1.088 59.318 58.200 0.050 0.000 0.934 50 S CB -0.529 62.697 63.200 0.043 0.000 0.771 50 S HN 0.850 nan 8.310 nan 0.000 0.522 51 S N 0.109 115.882 115.700 0.121 0.000 2.614 51 S HA 0.520 4.989 4.470 -0.001 0.000 0.230 51 S C 1.316 175.998 174.600 0.136 0.000 0.952 51 S CA 0.190 58.487 58.200 0.161 0.000 0.949 51 S CB -0.533 62.826 63.200 0.266 0.000 0.786 51 S HN 1.432 nan 8.310 nan 0.000 0.478 52 G N 0.830 109.698 108.800 0.113 0.000 2.136 52 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.242 52 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.242 52 G C -0.184 174.795 174.900 0.130 0.000 0.989 52 G CA -0.136 45.027 45.100 0.106 0.000 0.682 52 G HN 0.546 nan 8.290 nan 0.000 0.522 53 Q N -0.089 119.809 119.800 0.163 0.000 2.259 53 Q HA 0.463 4.802 4.340 -0.001 0.000 0.246 53 Q C 0.663 176.789 176.000 0.210 0.000 0.920 53 Q CA -0.233 55.704 55.803 0.223 0.000 0.895 53 Q CB 0.858 29.789 28.738 0.321 0.000 1.220 53 Q HN 0.520 nan 8.270 nan 0.000 0.439 54 R N 0.730 121.377 120.500 0.244 0.000 2.202 54 R HA 0.427 4.766 4.340 -0.001 0.000 0.334 54 R C -0.597 175.928 176.300 0.375 0.000 1.036 54 R CA -0.314 55.954 56.100 0.280 0.000 0.878 54 R CB 0.738 31.190 30.300 0.253 0.000 1.067 54 R HN 0.222 nan 8.270 nan 0.000 0.457 55 V N 5.002 125.078 119.914 0.269 0.000 2.495 55 V HA 0.302 4.422 4.120 -0.001 0.000 0.298 55 V C -0.817 175.192 176.094 -0.142 0.000 1.031 55 V CA -0.918 61.454 62.300 0.120 0.000 0.871 55 V CB 1.825 33.677 31.823 0.049 0.000 0.988 55 V HN 0.472 nan 8.190 nan 0.000 0.432 56 L N 6.571 127.510 121.223 -0.474 0.000 2.294 56 L HA 0.625 4.965 4.340 -0.001 0.000 0.283 56 L C -0.644 175.986 176.870 -0.399 0.000 1.015 56 L CA 0.079 54.464 54.840 -0.759 0.000 0.831 56 L CB 1.006 42.118 42.059 -1.578 0.000 1.217 56 L HN 0.663 nan 8.230 nan 0.000 0.420 57 I N 5.430 125.836 120.570 -0.274 0.000 2.336 57 I HA 0.517 4.687 4.170 -0.001 0.000 0.292 57 I C -1.149 174.848 176.117 -0.200 0.000 0.991 57 I CA -0.553 60.623 61.300 -0.207 0.000 1.227 57 I CB 1.601 39.507 38.000 -0.157 0.000 1.366 57 I HN 0.489 nan 8.210 nan 0.000 0.466 58 V N 7.642 127.442 119.914 -0.191 0.000 2.680 58 V HA 0.608 4.727 4.120 -0.001 0.000 0.309 58 V C -1.250 174.752 176.094 -0.154 0.000 1.052 58 V CA -0.221 61.981 62.300 -0.163 0.000 0.908 58 V CB 1.983 33.720 31.823 -0.144 0.000 1.001 58 V HN 0.792 nan 8.190 nan 0.000 0.431 59 D N 3.579 123.884 120.400 -0.158 0.000 2.857 59 D HA 0.350 4.989 4.640 -0.001 0.000 0.227 59 D C 0.671 176.871 176.300 -0.166 0.000 1.192 59 D CA -0.545 53.347 54.000 -0.180 0.000 0.857 59 D CB 2.426 43.077 40.800 -0.250 0.000 1.645 59 D HN 0.693 nan 8.370 nan 0.000 0.482 60 R N 1.746 122.157 120.500 -0.149 0.000 2.235 60 R HA 0.120 4.459 4.340 -0.001 0.000 0.213 60 R C 0.727 176.924 176.300 -0.172 0.000 1.059 60 R CA 0.302 56.326 56.100 -0.127 0.000 0.997 60 R CB 0.103 30.350 30.300 -0.089 0.000 0.884 60 R HN 0.062 nan 8.270 nan 0.000 0.462 61 R N 1.337 121.676 120.500 -0.269 0.000 2.560 61 R HA 0.140 4.479 4.340 -0.001 0.000 0.270 61 R C -1.879 174.185 176.300 -0.393 0.000 1.074 61 R CA -1.949 53.919 56.100 -0.387 0.000 1.140 61 R CB 0.445 30.334 30.300 -0.686 0.000 1.073 61 R HN -0.028 nan 8.270 nan 0.000 0.527 62 P HA 0.022 nan 4.420 nan 0.000 0.253 62 P C -1.152 176.011 177.300 -0.228 0.000 1.260 62 P CA 0.615 63.586 63.100 -0.215 0.000 0.800 62 P CB 0.066 31.701 31.700 -0.109 0.000 1.162 63 H N -1.853 117.020 119.070 -0.328 0.000 2.977 63 H HA 0.592 5.147 4.556 -0.001 0.000 0.350 63 H C -0.046 175.041 175.328 -0.402 0.000 1.238 63 H CA -1.525 54.259 56.048 -0.440 0.000 1.124 63 H CB 0.304 29.470 29.762 -0.994 0.000 1.866 63 H HN -0.189 nan 8.280 nan 0.000 0.550 64 I N -2.436 118.071 120.570 -0.106 0.000 3.210 64 I HA 0.714 4.884 4.170 -0.001 0.000 0.316 64 I C 1.114 177.060 176.117 -0.284 0.000 1.067 64 I CA -0.519 60.648 61.300 -0.221 0.000 1.047 64 I CB 1.078 38.947 38.000 -0.218 0.000 1.352 64 I HN 1.061 nan 8.210 nan 0.000 0.565 65 G N 0.355 108.630 108.800 -0.875 0.000 2.217 65 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.246 65 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.246 65 G C 0.951 175.384 174.900 -0.778 0.000 0.990 65 G CA 0.267 44.424 45.100 -1.571 0.000 0.627 65 G HN 2.128 nan 8.290 nan 0.000 0.522 66 G N 0.778 109.353 108.800 -0.375 0.000 2.596 66 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.295 66 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.295 66 G C 0.911 175.703 174.900 -0.179 0.000 1.240 66 G CA 0.958 45.914 45.100 -0.240 0.000 0.985 66 G HN 1.111 nan 8.290 nan 0.000 0.555 67 N N 0.946 119.522 118.700 -0.207 0.000 2.272 67 N HA 0.001 4.740 4.740 -0.001 0.000 0.185 67 N C 2.291 177.541 175.510 -0.433 0.000 1.014 67 N CA 1.910 54.845 53.050 -0.191 0.000 0.870 67 N CB -0.517 38.018 38.487 0.080 0.000 0.975 67 N HN 0.959 nan 8.380 nan 0.000 0.433 68 A N -0.516 122.005 122.820 -0.498 0.000 2.251 68 A HA -0.015 4.304 4.320 -0.001 0.000 0.209 68 A C 0.463 177.727 177.584 -0.533 0.000 1.187 68 A CA -0.387 51.179 52.037 -0.785 0.000 0.823 68 A CB -0.534 18.145 19.000 -0.536 0.000 0.846 68 A HN 0.327 nan 8.150 nan 0.000 0.486 69 Y N 2.643 122.684 120.300 -0.432 0.000 2.712 69 Y HA 0.270 4.820 4.550 -0.001 0.000 0.333 69 Y C -0.130 175.520 175.900 -0.417 0.000 1.225 69 Y CA -0.211 57.645 58.100 -0.406 0.000 1.499 69 Y CB 0.305 38.426 38.460 -0.565 0.000 1.288 69 Y HN 0.510 nan 8.280 nan 0.000 0.575 70 D N 4.488 124.268 120.400 -1.032 0.000 2.523 70 D HA 0.602 5.241 4.640 -0.001 0.000 0.236 70 D C -1.032 174.623 176.300 -1.075 0.000 1.094 70 D CA -0.528 52.902 54.000 -0.950 0.000 0.942 70 D CB 1.141 41.582 40.800 -0.599 0.000 1.447 70 D HN 0.772 nan 8.370 nan 0.000 0.479 71 C N -2.278 116.569 119.300 -0.755 0.000 3.295 71 C HA 0.683 5.142 4.460 -0.001 0.000 0.341 71 C C -1.489 173.237 174.990 -0.440 0.000 1.418 71 C CA -1.139 57.570 59.018 -0.515 0.000 1.240 71 C CB -0.077 27.416 27.740 -0.413 0.000 1.562 71 C HN 0.616 nan 8.230 nan 0.000 0.457 72 Y N 2.219 122.388 120.300 -0.218 0.000 2.313 72 Y HA 0.468 5.018 4.550 -0.001 0.000 0.332 72 Y C 0.991 176.792 175.900 -0.165 0.000 1.071 72 Y CA 0.625 58.623 58.100 -0.170 0.000 1.169 72 Y CB 0.872 39.269 38.460 -0.105 0.000 1.192 72 Y HN 0.859 nan 8.280 nan 0.000 0.487 73 D N 0.046 120.409 120.400 -0.062 0.000 2.478 73 D HA 0.025 4.664 4.640 -0.001 0.000 0.274 73 D C 0.273 176.560 176.300 -0.023 0.000 1.234 73 D CA -0.352 53.594 54.000 -0.089 0.000 1.069 73 D CB 0.434 41.142 40.800 -0.153 0.000 1.113 73 D HN 0.405 nan 8.370 nan 0.000 0.571 74 D N -0.983 119.398 120.400 -0.032 0.000 2.263 74 D HA -0.030 4.609 4.640 -0.001 0.000 0.208 74 D C 1.514 177.824 176.300 0.017 0.000 0.971 74 D CA 1.436 55.433 54.000 -0.005 0.000 0.867 74 D CB -0.327 40.467 40.800 -0.009 0.000 0.929 74 D HN 0.512 nan 8.370 nan 0.000 0.492 75 A N -0.627 122.193 122.820 0.001 0.000 2.195 75 A HA 0.458 4.778 4.320 -0.001 0.000 0.210 75 A C 1.813 179.467 177.584 0.117 0.000 1.165 75 A CA 0.961 53.017 52.037 0.031 0.000 0.806 75 A CB 0.095 19.063 19.000 -0.054 0.000 0.847 75 A HN 0.223 nan 8.150 nan 0.000 0.482 76 G N -1.500 107.360 108.800 0.100 0.000 2.157 76 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.239 76 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.239 76 G C 0.088 175.117 174.900 0.216 0.000 0.982 76 G CA 0.049 45.285 45.100 0.226 0.000 0.650 76 G HN 0.784 nan 8.290 nan 0.000 0.527 77 V N 1.455 121.307 119.914 -0.104 0.000 2.546 77 V HA 0.598 4.718 4.120 -0.001 0.000 0.284 77 V C 0.813 176.749 176.094 -0.263 0.000 1.050 77 V CA -0.768 61.389 62.300 -0.238 0.000 0.981 77 V CB 1.639 33.246 31.823 -0.360 0.000 0.990 77 V HN 0.421 nan 8.190 nan 0.000 0.474 78 L N 7.562 128.535 121.223 -0.417 0.000 2.361 78 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 78 L C -0.239 176.313 176.870 -0.530 0.000 1.113 78 L CA 0.640 55.049 54.840 -0.718 0.000 0.849 78 L CB 0.003 41.612 42.059 -0.749 0.000 1.155 78 L HN 0.671 nan 8.230 nan 0.000 0.452 79 I N 0.776 120.955 120.570 -0.651 0.000 3.145 79 I HA 0.527 4.696 4.170 -0.001 0.000 0.313 79 I C -1.028 174.634 176.117 -0.759 0.000 1.122 79 I CA -0.779 59.864 61.300 -1.095 0.000 0.987 79 I CB 2.207 39.618 38.000 -0.981 0.000 1.236 79 I HN 0.532 nan 8.210 nan 0.000 0.453 80 H N 2.093 120.363 119.070 -1.334 0.000 2.673 80 H HA 0.289 4.844 4.556 -0.001 0.000 0.293 80 H C -2.120 172.967 175.328 -0.402 0.000 1.065 80 H CA -1.890 53.829 56.048 -0.548 0.000 1.236 80 H CB 1.353 31.084 29.762 -0.051 0.000 1.389 80 H HN 0.441 nan 8.280 nan 0.000 0.481 81 P HA -0.193 nan 4.420 nan 0.000 0.217 81 P C -0.119 176.717 177.300 -0.772 0.000 1.148 81 P CA 1.468 64.206 63.100 -0.603 0.000 0.828 81 P CB 0.066 31.249 31.700 -0.861 0.000 0.783 82 Y N -0.824 119.254 120.300 -0.371 0.000 2.839 82 Y HA 0.537 5.087 4.550 -0.001 0.000 0.361 82 Y C 1.318 176.842 175.900 -0.626 0.000 1.008 82 Y CA -0.435 57.219 58.100 -0.744 0.000 1.534 82 Y CB -0.173 38.175 38.460 -0.186 0.000 1.395 82 Y HN -0.074 nan 8.280 nan 0.000 0.534 83 G N 1.692 110.166 108.800 -0.544 0.000 2.758 83 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 83 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 83 G C -2.992 172.141 174.900 0.387 0.000 1.389 83 G CA -1.471 43.661 45.100 0.053 0.000 0.845 83 G HN 0.110 nan 8.290 nan 0.000 0.572 84 P HA 0.204 nan 4.420 nan 0.000 0.267 84 P C -0.630 176.886 177.300 0.360 0.000 1.209 84 P CA 0.452 63.754 63.100 0.336 0.000 0.763 84 P CB 0.380 32.099 31.700 0.032 0.000 0.816 85 H N 2.936 122.357 119.070 0.585 0.000 2.718 85 H HA 0.420 4.976 4.556 -0.001 0.000 0.295 85 H C -0.120 175.532 175.328 0.540 0.000 1.051 85 H CA -0.400 55.908 56.048 0.434 0.000 1.260 85 H CB 0.092 29.966 29.762 0.186 0.000 1.403 85 H HN 0.242 nan 8.280 nan 0.000 0.488 86 I N 3.558 124.394 120.570 0.444 0.000 2.321 86 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 86 I C -0.266 176.139 176.117 0.480 0.000 0.998 86 I CA -0.445 61.132 61.300 0.463 0.000 1.227 86 I CB 0.306 38.491 38.000 0.308 0.000 1.368 86 I HN 0.413 nan 8.210 nan 0.000 0.466 87 F N 7.634 127.839 119.950 0.424 0.000 2.438 87 F HA 0.467 4.993 4.527 -0.001 0.000 0.356 87 F C 0.139 176.032 175.800 0.156 0.000 1.099 87 F CA 0.084 58.250 58.000 0.278 0.000 1.185 87 F CB 0.122 39.363 39.000 0.403 0.000 1.115 87 F HN 0.659 nan 8.300 nan 0.000 0.526 88 H N 1.478 120.033 119.070 -0.859 0.000 2.974 88 H HA 0.657 5.212 4.556 -0.001 0.000 0.366 88 H C -1.243 173.610 175.328 -0.792 0.000 1.155 88 H CA -1.030 54.609 56.048 -0.682 0.000 1.186 88 H CB 1.896 31.212 29.762 -0.743 0.000 1.799 88 H HN 0.546 nan 8.280 nan 0.000 0.541 89 T N 1.215 115.530 114.554 -0.399 0.000 2.957 89 T HA 0.224 4.573 4.350 -0.001 0.000 0.336 89 T C -0.430 174.276 174.700 0.010 0.000 1.462 89 T CA -0.773 61.175 62.100 -0.254 0.000 1.073 89 T CB 1.240 69.967 68.868 -0.235 0.000 1.319 89 T HN 0.765 nan 8.240 nan 0.000 0.485 90 N N 1.217 119.930 118.700 0.022 0.000 2.325 90 N HA 0.094 4.834 4.740 -0.001 0.000 0.182 90 N C 0.408 176.019 175.510 0.167 0.000 1.088 90 N CA 0.125 53.217 53.050 0.070 0.000 0.879 90 N CB 0.626 39.121 38.487 0.013 0.000 0.983 90 N HN 0.479 nan 8.380 nan 0.000 0.471 91 S N 1.061 116.837 115.700 0.127 0.000 2.448 91 S HA 0.107 4.577 4.470 -0.001 0.000 0.279 91 S C 1.267 175.925 174.600 0.096 0.000 1.195 91 S CA -0.453 57.812 58.200 0.107 0.000 1.051 91 S CB 1.087 64.319 63.200 0.054 0.000 0.948 91 S HN 0.170 nan 8.310 nan 0.000 0.493 92 K N 3.822 124.285 120.400 0.106 0.000 2.097 92 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 92 K C 0.793 177.388 176.600 -0.008 0.000 1.050 92 K CA 1.593 57.859 56.287 -0.035 0.000 0.938 92 K CB -0.110 32.450 32.500 0.101 0.000 0.718 92 K HN 0.611 nan 8.250 nan 0.000 0.442 93 D N 0.522 120.949 120.400 0.045 0.000 2.097 93 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 93 D C 2.008 178.367 176.300 0.098 0.000 0.989 93 D CA 1.143 55.180 54.000 0.061 0.000 0.827 93 D CB -0.299 40.531 40.800 0.050 0.000 0.966 93 D HN 0.028 nan 8.370 nan 0.000 0.456 94 V N 0.764 120.742 119.914 0.106 0.000 2.295 94 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 94 V C 2.216 178.450 176.094 0.232 0.000 1.049 94 V CA 1.402 63.807 62.300 0.175 0.000 1.024 94 V CB -0.575 31.344 31.823 0.159 0.000 0.648 94 V HN 0.114 nan 8.190 nan 0.000 0.447 95 F N 0.828 120.770 119.950 -0.014 0.000 2.171 95 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 95 F C 2.435 178.213 175.800 -0.037 0.000 1.090 95 F CA 2.003 59.934 58.000 -0.115 0.000 1.293 95 F CB -0.018 38.633 39.000 -0.583 0.000 1.013 95 F HN 0.203 nan 8.300 nan 0.000 0.486 96 E N -1.256 118.935 120.200 -0.014 0.000 2.208 96 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 96 E C 1.757 178.337 176.600 -0.033 0.000 0.988 96 E CA 0.996 57.370 56.400 -0.042 0.000 0.828 96 E CB -0.335 29.375 29.700 0.018 0.000 0.763 96 E HN 0.606 nan 8.360 nan 0.000 0.478 97 Y N 1.200 121.466 120.300 -0.056 0.000 2.109 97 Y HA -0.209 4.340 4.550 -0.001 0.000 0.285 97 Y C 1.891 177.769 175.900 -0.038 0.000 1.131 97 Y CA 1.141 59.222 58.100 -0.031 0.000 1.121 97 Y CB -0.291 38.198 38.460 0.048 0.000 0.987 97 Y HN -0.060 nan 8.280 nan 0.000 0.495 98 L N 0.217 121.388 121.223 -0.087 0.000 2.187 98 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 98 L C 2.503 179.202 176.870 -0.285 0.000 1.100 98 L CA 1.843 56.603 54.840 -0.134 0.000 0.765 98 L CB -1.343 40.731 42.059 0.024 0.000 0.904 98 L HN 0.206 nan 8.230 nan 0.000 0.437 99 S N -0.826 114.720 115.700 -0.255 0.000 2.419 99 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 99 S C 1.970 176.296 174.600 -0.456 0.000 1.019 99 S CA 0.871 58.904 58.200 -0.279 0.000 0.982 99 S CB -0.264 62.846 63.200 -0.149 0.000 0.789 99 S HN 0.445 nan 8.310 nan 0.000 0.490 100 R N -0.158 119.942 120.500 -0.666 0.000 2.200 100 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 100 R C 0.652 176.282 176.300 -1.116 0.000 1.127 100 R CA 1.147 56.657 56.100 -0.984 0.000 0.989 100 R CB -0.245 29.198 30.300 -1.430 0.000 0.869 100 R HN 0.475 nan 8.270 nan 0.000 0.459 101 F N -1.636 118.071 119.950 -0.405 0.000 2.746 101 F HA 0.275 4.802 4.527 -0.001 0.000 0.320 101 F C 0.385 175.933 175.800 -0.420 0.000 1.097 101 F CA -0.403 57.368 58.000 -0.381 0.000 1.195 101 F CB 1.310 40.066 39.000 -0.406 0.000 1.056 101 F HN -0.233 nan 8.300 nan 0.000 0.562 102 T N -0.085 114.206 114.554 -0.438 0.000 2.893 102 T HA 0.230 4.579 4.350 -0.001 0.000 0.337 102 T C -1.388 172.850 174.700 -0.770 0.000 1.587 102 T CA -0.643 61.113 62.100 -0.573 0.000 1.066 102 T CB 1.474 69.891 68.868 -0.751 0.000 1.414 102 T HN 0.026 nan 8.240 nan 0.000 0.488 103 E N 1.153 120.994 120.200 -0.598 0.000 2.280 103 E HA 0.453 4.802 4.350 -0.001 0.000 0.264 103 E C -1.029 175.203 176.600 -0.613 0.000 1.064 103 E CA -0.641 55.444 56.400 -0.525 0.000 0.900 103 E CB 1.303 30.863 29.700 -0.233 0.000 1.123 103 E HN 0.527 nan 8.360 nan 0.000 0.418 104 W N 0.688 121.945 121.300 -0.073 0.000 2.666 104 W HA 0.360 5.019 4.660 -0.001 0.000 0.334 104 W C 0.202 176.728 176.519 0.012 0.000 1.051 104 W CA -0.836 56.504 57.345 -0.008 0.000 1.224 104 W CB 1.278 30.818 29.460 0.134 0.000 1.405 104 W HN 0.116 nan 8.180 nan 0.000 0.513 105 R N 3.859 124.530 120.500 0.285 0.000 2.239 105 R HA 0.358 4.698 4.340 -0.001 0.000 0.332 105 R C -2.522 173.950 176.300 0.288 0.000 0.988 105 R CA -1.762 54.460 56.100 0.204 0.000 0.859 105 R CB 0.772 31.133 30.300 0.103 0.000 1.148 105 R HN 0.118 nan 8.270 nan 0.000 0.482 106 P HA -0.074 nan 4.420 nan 0.000 0.264 106 P C -1.605 175.884 177.300 0.315 0.000 1.183 106 P CA 0.525 63.770 63.100 0.242 0.000 0.763 106 P CB 0.120 31.918 31.700 0.163 0.000 0.807 107 Y N 1.511 121.903 120.300 0.153 0.000 2.376 107 Y HA 0.267 4.817 4.550 -0.001 0.000 0.321 107 Y C -1.514 174.495 175.900 0.182 0.000 1.189 107 Y CA -0.533 57.667 58.100 0.167 0.000 1.069 107 Y CB 1.572 40.154 38.460 0.202 0.000 1.292 107 Y HN 0.295 nan 8.280 nan 0.000 0.430 108 Q N 5.130 124.635 119.800 -0.492 0.000 2.413 108 Q HA 0.212 4.551 4.340 -0.001 0.000 0.258 108 Q C -1.259 174.371 176.000 -0.617 0.000 1.037 108 Q CA -0.966 54.613 55.803 -0.374 0.000 0.764 108 Q CB 1.106 29.749 28.738 -0.158 0.000 1.217 108 Q HN 0.680 nan 8.270 nan 0.000 0.490 109 H N 2.569 121.295 119.070 -0.573 0.000 3.001 109 H HA 0.113 4.668 4.556 -0.001 0.000 0.334 109 H C -0.676 174.533 175.328 -0.198 0.000 1.034 109 H CA 0.872 56.724 56.048 -0.325 0.000 1.420 109 H CB 0.461 30.321 29.762 0.163 0.000 1.405 109 H HN 0.406 nan 8.280 nan 0.000 0.593 110 R N 3.565 123.717 120.500 -0.580 0.000 2.561 110 R HA 0.457 4.797 4.340 -0.001 0.000 0.297 110 R C -1.305 174.626 176.300 -0.615 0.000 0.969 110 R CA -1.020 54.802 56.100 -0.462 0.000 0.879 110 R CB 2.032 32.171 30.300 -0.269 0.000 1.178 110 R HN 0.320 nan 8.270 nan 0.000 0.445 111 V N 4.178 123.807 119.914 -0.475 0.000 2.581 111 V HA 0.461 4.580 4.120 -0.001 0.000 0.303 111 V C -0.698 175.245 176.094 -0.251 0.000 1.041 111 V CA -0.918 61.120 62.300 -0.436 0.000 0.907 111 V CB 1.821 33.311 31.823 -0.555 0.000 0.994 111 V HN 0.441 nan 8.190 nan 0.000 0.442 112 L N 3.367 124.452 121.223 -0.230 0.000 2.346 112 L HA 0.828 5.167 4.340 -0.001 0.000 0.276 112 L C 0.224 176.993 176.870 -0.168 0.000 1.006 112 L CA -0.465 54.274 54.840 -0.169 0.000 0.817 112 L CB 1.605 43.565 42.059 -0.166 0.000 1.272 112 L HN 0.809 nan 8.230 nan 0.000 0.421 113 A N 1.689 124.445 122.820 -0.107 0.000 2.304 113 A HA 0.599 4.919 4.320 -0.001 0.000 0.323 113 A C -0.070 177.400 177.584 -0.190 0.000 1.195 113 A CA -0.405 51.560 52.037 -0.119 0.000 0.826 113 A CB 0.918 19.948 19.000 0.049 0.000 1.184 113 A HN 0.596 nan 8.150 nan 0.000 0.496 114 S N 2.290 117.797 115.700 -0.321 0.000 2.485 114 S HA 0.444 4.913 4.470 -0.001 0.000 0.312 114 S C -0.620 173.834 174.600 -0.242 0.000 1.102 114 S CA -0.250 57.771 58.200 -0.299 0.000 1.066 114 S CB -0.767 62.157 63.200 -0.461 0.000 1.102 114 S HN 0.618 nan 8.310 nan 0.000 0.519 115 V N 5.210 124.977 119.914 -0.246 0.000 2.483 115 V HA 0.348 4.467 4.120 -0.001 0.000 0.297 115 V C -0.568 175.404 176.094 -0.204 0.000 1.027 115 V CA -0.817 61.291 62.300 -0.320 0.000 0.855 115 V CB 1.664 33.111 31.823 -0.628 0.000 0.995 115 V HN 0.854 nan 8.190 nan 0.000 0.424 116 D N 4.294 124.597 120.400 -0.160 0.000 2.697 116 D HA -0.176 4.464 4.640 -0.001 0.000 0.235 116 D C 1.329 177.585 176.300 -0.072 0.000 1.167 116 D CA 1.691 55.630 54.000 -0.101 0.000 0.656 116 D CB -1.021 39.721 40.800 -0.096 0.000 1.025 116 D HN 1.428 nan 8.370 nan 0.000 0.419 117 G N -0.362 108.403 108.800 -0.058 0.000 2.187 117 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.261 117 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.261 117 G C 0.278 175.156 174.900 -0.036 0.000 1.000 117 G CA 1.109 46.191 45.100 -0.030 0.000 0.718 117 G HN 0.562 nan 8.290 nan 0.000 0.519 118 Q N -1.492 118.271 119.800 -0.061 0.000 2.445 118 Q HA 0.775 5.115 4.340 -0.001 0.000 0.281 118 Q C -0.129 175.825 176.000 -0.077 0.000 1.101 118 Q CA -0.975 54.792 55.803 -0.059 0.000 0.833 118 Q CB 1.802 30.506 28.738 -0.057 0.000 1.416 118 Q HN 0.221 nan 8.270 nan 0.000 0.451 119 L N 2.312 123.495 121.223 -0.067 0.000 2.301 119 L HA 0.399 4.738 4.340 -0.001 0.000 0.278 119 L C -1.369 175.466 176.870 -0.059 0.000 1.022 119 L CA -0.621 54.169 54.840 -0.082 0.000 0.854 119 L CB 0.547 42.555 42.059 -0.084 0.000 1.226 119 L HN 0.244 nan 8.230 nan 0.000 0.429 120 L N 5.277 126.481 121.223 -0.032 0.000 2.334 120 L HA 0.601 4.940 4.340 -0.001 0.000 0.276 120 L C -2.188 174.682 176.870 -0.001 0.000 1.014 120 L CA -2.503 52.345 54.840 0.013 0.000 0.815 120 L CB 1.441 43.575 42.059 0.124 0.000 1.268 120 L HN 0.204 nan 8.230 nan 0.000 0.428 121 P HA 0.170 nan 4.420 nan 0.000 0.262 121 P C -0.757 176.477 177.300 -0.109 0.000 1.199 121 P CA 0.149 63.199 63.100 -0.083 0.000 0.763 121 P CB 0.455 32.100 31.700 -0.092 0.000 0.790 122 I N 6.215 126.728 120.570 -0.095 0.000 2.465 122 I HA 0.498 4.667 4.170 -0.001 0.000 0.291 122 I C -2.581 173.504 176.117 -0.053 0.000 1.014 122 I CA -3.480 57.745 61.300 -0.125 0.000 1.093 122 I CB 1.781 39.731 38.000 -0.083 0.000 1.267 122 I HN 0.175 nan 8.210 nan 0.000 0.431 123 P HA 0.156 nan 4.420 nan 0.000 0.268 123 P C -0.545 176.623 177.300 -0.219 0.000 1.208 123 P CA 0.087 63.056 63.100 -0.218 0.000 0.777 123 P CB 0.291 31.847 31.700 -0.240 0.000 0.875 124 I N 2.709 123.120 120.570 -0.265 0.000 2.662 124 I HA -0.041 4.128 4.170 -0.001 0.000 0.285 124 I C 1.162 177.217 176.117 -0.103 0.000 1.161 124 I CA 0.659 61.795 61.300 -0.272 0.000 1.415 124 I CB -0.317 37.514 38.000 -0.283 0.000 1.385 124 I HN 0.514 nan 8.210 nan 0.000 0.552 125 N N 6.086 124.745 118.700 -0.068 0.000 3.283 125 N HA 0.281 5.020 4.740 -0.001 0.000 0.338 125 N C 0.445 175.963 175.510 0.013 0.000 1.517 125 N CA -0.886 52.160 53.050 -0.007 0.000 0.733 125 N CB 0.472 38.925 38.487 -0.057 0.000 1.797 125 N HN 0.402 nan 8.380 nan 0.000 0.637 126 L N -0.177 121.036 121.223 -0.017 0.000 2.012 126 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 126 L C 0.671 177.493 176.870 -0.080 0.000 1.073 126 L CA 2.174 56.977 54.840 -0.062 0.000 0.748 126 L CB -0.458 41.548 42.059 -0.087 0.000 0.891 126 L HN 0.512 nan 8.230 nan 0.000 0.431 127 D N -0.986 119.370 120.400 -0.073 0.000 2.178 127 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 127 D C 2.001 178.257 176.300 -0.073 0.000 0.974 127 D CA 1.543 55.499 54.000 -0.074 0.000 0.841 127 D CB -0.030 40.729 40.800 -0.068 0.000 0.953 127 D HN 0.395 nan 8.370 nan 0.000 0.478 128 T N 0.709 115.218 114.554 -0.075 0.000 2.708 128 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 128 T C 2.322 176.972 174.700 -0.084 0.000 1.037 128 T CA 0.794 62.847 62.100 -0.078 0.000 1.146 128 T CB -0.280 68.498 68.868 -0.151 0.000 0.865 128 T HN -0.008 nan 8.240 nan 0.000 0.435 129 V N 2.334 122.200 119.914 -0.080 0.000 2.255 129 V HA -0.143 3.976 4.120 -0.001 0.000 0.243 129 V C 2.509 178.523 176.094 -0.134 0.000 1.038 129 V CA 1.478 63.715 62.300 -0.104 0.000 1.008 129 V CB -0.693 31.042 31.823 -0.147 0.000 0.645 129 V HN 0.372 nan 8.190 nan 0.000 0.449 130 N N 0.464 119.083 118.700 -0.134 0.000 2.061 130 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 130 N C 1.974 177.438 175.510 -0.077 0.000 1.030 130 N CA 1.664 54.648 53.050 -0.110 0.000 0.856 130 N CB -0.380 38.046 38.487 -0.102 0.000 1.023 130 N HN 0.463 nan 8.380 nan 0.000 0.424 131 R N -0.038 120.415 120.500 -0.078 0.000 2.090 131 R HA -0.011 4.328 4.340 -0.001 0.000 0.228 131 R C 2.108 178.362 176.300 -0.077 0.000 1.110 131 R CA 0.529 56.591 56.100 -0.064 0.000 0.973 131 R CB -0.397 29.870 30.300 -0.055 0.000 0.869 131 R HN 0.147 nan 8.270 nan 0.000 0.440 132 L N -0.429 120.712 121.223 -0.136 0.000 2.027 132 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 132 L C 1.264 178.005 176.870 -0.215 0.000 1.074 132 L CA 1.781 56.483 54.840 -0.230 0.000 0.745 132 L CB -0.137 41.684 42.059 -0.397 0.000 0.898 132 L HN 0.086 nan 8.230 nan 0.000 0.433 133 Y N -0.127 120.161 120.300 -0.019 0.000 2.458 133 Y HA 0.444 4.994 4.550 -0.001 0.000 0.256 133 Y C 1.681 177.551 175.900 -0.050 0.000 1.159 133 Y CA -0.297 57.784 58.100 -0.031 0.000 1.261 133 Y CB -0.320 38.100 38.460 -0.066 0.000 1.119 133 Y HN 0.213 nan 8.280 nan 0.000 0.524 134 G N 1.050 109.885 108.800 0.059 0.000 2.246 134 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.273 134 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.273 134 G C -0.141 174.757 174.900 -0.004 0.000 1.055 134 G CA 0.150 45.260 45.100 0.017 0.000 0.851 134 G HN 0.273 nan 8.290 nan 0.000 0.500 135 L N -0.729 120.477 121.223 -0.029 0.000 2.448 135 L HA 0.580 4.919 4.340 -0.001 0.000 0.258 135 L C 1.095 177.919 176.870 -0.077 0.000 1.104 135 L CA -0.977 53.818 54.840 -0.075 0.000 0.800 135 L CB 0.845 42.808 42.059 -0.161 0.000 1.241 135 L HN 0.106 nan 8.230 nan 0.000 0.472 136 N N 0.963 119.614 118.700 -0.082 0.000 2.622 136 N HA 0.300 5.039 4.740 -0.001 0.000 0.304 136 N C -0.992 174.474 175.510 -0.072 0.000 1.844 136 N CA -0.106 52.903 53.050 -0.067 0.000 0.886 136 N CB 0.608 39.069 38.487 -0.043 0.000 1.366 136 N HN 0.365 nan 8.380 nan 0.000 0.491 137 L N 0.796 121.954 121.223 -0.108 0.000 2.464 137 L HA 0.254 4.593 4.340 -0.001 0.000 0.264 137 L C 1.552 178.373 176.870 -0.082 0.000 1.199 137 L CA -0.053 54.726 54.840 -0.102 0.000 0.818 137 L CB 0.455 42.414 42.059 -0.167 0.000 1.102 137 L HN 0.145 nan 8.230 nan 0.000 0.473 138 T N -2.439 112.086 114.554 -0.049 0.000 2.862 138 T HA 0.179 4.528 4.350 -0.001 0.000 0.276 138 T C 1.067 175.680 174.700 -0.145 0.000 0.974 138 T CA -0.601 61.460 62.100 -0.066 0.000 0.966 138 T CB 1.453 70.349 68.868 0.048 0.000 1.072 138 T HN 0.490 nan 8.240 nan 0.000 0.538 139 S N -0.100 115.413 115.700 -0.311 0.000 2.383 139 S HA -0.021 4.449 4.470 -0.001 0.000 0.229 139 S C 1.490 175.894 174.600 -0.326 0.000 1.030 139 S CA 1.200 59.168 58.200 -0.386 0.000 1.002 139 S CB -0.741 62.113 63.200 -0.577 0.000 0.829 139 S HN 0.651 nan 8.310 nan 0.000 0.467 140 F N 1.596 121.543 119.950 -0.005 0.000 2.325 140 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 140 F C 2.498 178.300 175.800 0.003 0.000 1.090 140 F CA 0.585 58.587 58.000 0.003 0.000 1.392 140 F CB -0.631 38.368 39.000 -0.001 0.000 1.053 140 F HN 0.208 nan 8.300 nan 0.000 0.521 141 Q N -0.501 119.376 119.800 0.129 0.000 2.212 141 Q HA -0.038 4.301 4.340 -0.001 0.000 0.199 141 Q C 2.403 178.415 176.000 0.019 0.000 0.950 141 Q CA 0.711 56.557 55.803 0.072 0.000 0.863 141 Q CB -0.283 28.480 28.738 0.042 0.000 0.944 141 Q HN 0.317 nan 8.270 nan 0.000 0.465 142 V N 1.100 120.983 119.914 -0.052 0.000 2.626 142 V HA -0.255 3.864 4.120 -0.001 0.000 0.252 142 V C 1.928 177.961 176.094 -0.102 0.000 1.067 142 V CA 1.799 64.000 62.300 -0.164 0.000 1.081 142 V CB -0.061 31.619 31.823 -0.237 0.000 0.686 142 V HN 0.353 nan 8.190 nan 0.000 0.468 143 E N -0.138 120.096 120.200 0.058 0.000 2.077 143 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 143 E C 2.118 178.804 176.600 0.144 0.000 0.989 143 E CA 1.840 58.339 56.400 0.166 0.000 0.800 143 E CB -0.054 29.730 29.700 0.141 0.000 0.746 143 E HN 0.775 nan 8.360 nan 0.000 0.452 144 E N -0.273 119.987 120.200 0.099 0.000 2.072 144 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 144 E C 1.839 178.483 176.600 0.072 0.000 0.985 144 E CA 0.910 57.358 56.400 0.081 0.000 0.801 144 E CB -0.237 29.505 29.700 0.071 0.000 0.750 144 E HN 0.268 nan 8.360 nan 0.000 0.452 145 F N 0.998 120.890 119.950 -0.096 0.000 2.095 145 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 145 F C 1.750 177.509 175.800 -0.067 0.000 1.104 145 F CA 1.343 59.257 58.000 -0.143 0.000 1.232 145 F CB -0.161 38.676 39.000 -0.271 0.000 0.987 145 F HN -0.101 nan 8.300 nan 0.000 0.475 146 F N 0.804 120.769 119.950 0.024 0.000 2.126 146 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 146 F C 2.663 178.386 175.800 -0.129 0.000 1.096 146 F CA 1.078 59.034 58.000 -0.073 0.000 1.255 146 F CB -1.699 37.324 39.000 0.037 0.000 0.997 146 F HN 0.087 nan 8.300 nan 0.000 0.479 147 A N -0.271 122.615 122.820 0.109 0.000 1.933 147 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 147 A C 2.325 179.885 177.584 -0.041 0.000 1.175 147 A CA 2.076 54.131 52.037 0.031 0.000 0.628 147 A CB -1.151 17.871 19.000 0.037 0.000 0.814 147 A HN 0.407 nan 8.150 nan 0.000 0.444 148 S N -0.628 115.010 115.700 -0.102 0.000 2.522 148 S HA 0.044 4.513 4.470 -0.001 0.000 0.227 148 S C 1.246 175.735 174.600 -0.184 0.000 0.986 148 S CA 1.105 59.224 58.200 -0.134 0.000 0.929 148 S CB -0.315 62.803 63.200 -0.137 0.000 0.769 148 S HN 1.034 nan 8.310 nan 0.000 0.529 149 V N -2.838 116.937 119.914 -0.231 0.000 3.502 149 V HA 0.664 4.783 4.120 -0.001 0.000 0.288 149 V C 0.832 176.872 176.094 -0.090 0.000 1.461 149 V CA -0.291 61.892 62.300 -0.196 0.000 1.029 149 V CB -0.723 30.906 31.823 -0.323 0.000 0.843 149 V HN 0.522 nan 8.190 nan 0.000 0.438 150 A N 1.126 123.908 122.820 -0.063 0.000 2.425 150 A HA 0.468 4.788 4.320 -0.001 0.000 0.249 150 A C 0.262 177.816 177.584 -0.051 0.000 1.084 150 A CA -0.069 51.944 52.037 -0.042 0.000 0.781 150 A CB -0.059 18.923 19.000 -0.030 0.000 1.019 150 A HN 0.633 nan 8.150 nan 0.000 0.490 151 E N 0.579 120.744 120.200 -0.059 0.000 2.319 151 E HA 0.282 4.631 4.350 -0.001 0.000 0.268 151 E C -0.364 176.198 176.600 -0.063 0.000 1.050 151 E CA -0.658 55.705 56.400 -0.061 0.000 0.878 151 E CB 1.127 30.782 29.700 -0.074 0.000 1.066 151 E HN 0.377 nan 8.360 nan 0.000 0.406 152 K N 1.499 121.866 120.400 -0.053 0.000 2.234 152 K HA 0.291 4.611 4.320 -0.001 0.000 0.282 152 K C -0.984 175.583 176.600 -0.055 0.000 1.039 152 K CA -0.352 55.905 56.287 -0.050 0.000 0.928 152 K CB 0.835 33.312 32.500 -0.039 0.000 1.039 152 K HN 0.330 nan 8.250 nan 0.000 0.470 153 V N 5.028 124.908 119.914 -0.057 0.000 2.482 153 V HA 0.201 4.320 4.120 -0.001 0.000 0.295 153 V C 0.380 176.444 176.094 -0.050 0.000 1.026 153 V CA -0.718 61.546 62.300 -0.060 0.000 0.856 153 V CB 1.674 33.450 31.823 -0.078 0.000 1.001 153 V HN 1.001 nan 8.190 nan 0.000 0.424 154 E N 3.453 123.627 120.200 -0.043 0.000 2.037 154 E HA -0.128 4.221 4.350 -0.001 0.000 0.214 154 E C 1.040 177.617 176.600 -0.038 0.000 1.041 154 E CA 1.988 58.367 56.400 -0.036 0.000 0.872 154 E CB -0.332 29.349 29.700 -0.032 0.000 0.785 154 E HN 0.891 nan 8.360 nan 0.000 0.476 155 Q N 0.574 120.350 119.800 -0.040 0.000 2.321 155 Q HA 0.594 4.933 4.340 -0.001 0.000 0.270 155 Q C -0.737 175.233 176.000 -0.049 0.000 1.032 155 Q CA -0.569 55.209 55.803 -0.041 0.000 0.784 155 Q CB 1.756 nan 28.738 nan 0.000 1.264 155 Q HN 0.154 nan 8.270 nan 0.000 0.448 156 V N 3.914 123.796 119.914 -0.055 0.000 2.359 156 V HA 0.114 4.233 4.120 -0.001 0.000 0.248 156 V C 0.980 177.038 176.094 -0.060 0.000 1.091 156 V CA 0.658 62.918 62.300 -0.067 0.000 1.103 156 V CB -0.243 31.536 31.823 -0.074 0.000 1.176 156 V HN 0.965 nan 8.190 nan 0.000 0.488 157 R N 1.767 122.232 120.500 -0.059 0.000 2.250 157 R HA 0.128 4.467 4.340 -0.001 0.000 0.194 157 R C 1.104 177.371 176.300 -0.055 0.000 0.927 157 R CA 0.634 56.705 56.100 -0.050 0.000 1.052 157 R CB 0.627 30.903 30.300 -0.040 0.000 1.055 157 R HN 0.758 nan 8.270 nan 0.000 0.537 158 T N -3.649 110.865 114.554 -0.066 0.000 2.927 158 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 158 T C 0.915 175.567 174.700 -0.081 0.000 1.040 158 T CA -0.715 61.344 62.100 -0.067 0.000 1.010 158 T CB 1.879 70.713 68.868 -0.057 0.000 1.177 158 T HN -0.213 nan 8.240 nan 0.000 0.546 159 S N -0.552 115.106 115.700 -0.071 0.000 2.428 159 S HA -0.044 4.425 4.470 -0.001 0.000 0.230 159 S C 1.769 176.334 174.600 -0.058 0.000 1.014 159 S CA 0.978 59.139 58.200 -0.065 0.000 0.957 159 S CB -0.486 62.690 63.200 -0.040 0.000 0.784 159 S HN 0.826 nan 8.310 nan 0.000 0.499 160 E N 0.917 121.085 120.200 -0.053 0.000 2.106 160 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 160 E C 1.072 177.491 176.600 -0.301 0.000 0.984 160 E CA 1.113 57.407 56.400 -0.177 0.000 0.806 160 E CB -0.004 29.598 29.700 -0.165 0.000 0.750 160 E HN 0.352 nan 8.360 nan 0.000 0.458 161 D N 0.263 120.545 120.400 -0.195 0.000 2.117 161 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 161 D C 2.160 178.348 176.300 -0.187 0.000 0.987 161 D CA 1.694 55.586 54.000 -0.180 0.000 0.829 161 D CB -0.270 40.455 40.800 -0.125 0.000 0.961 161 D HN 0.296 nan 8.370 nan 0.000 0.460 162 V N -0.763 119.043 119.914 -0.180 0.000 2.343 162 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 162 V C 2.345 178.295 176.094 -0.240 0.000 1.051 162 V CA 1.276 63.464 62.300 -0.188 0.000 1.036 162 V CB -0.959 30.756 31.823 -0.180 0.000 0.654 162 V HN 0.015 nan 8.190 nan 0.000 0.451 163 V N -0.278 119.459 119.914 -0.295 0.000 2.346 163 V HA -0.100 4.020 4.120 -0.001 0.000 0.244 163 V C 2.709 178.676 176.094 -0.211 0.000 1.037 163 V CA 1.784 63.885 62.300 -0.331 0.000 1.029 163 V CB -0.244 31.341 31.823 -0.397 0.000 0.663 163 V HN 0.409 nan 8.190 nan 0.000 0.454 164 V N 1.323 121.081 119.914 -0.259 0.000 2.490 164 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 164 V C 2.647 178.652 176.094 -0.149 0.000 1.061 164 V CA 2.341 64.508 62.300 -0.222 0.000 1.064 164 V CB -0.416 31.194 31.823 -0.356 0.000 0.670 164 V HN 0.779 nan 8.190 nan 0.000 0.461 165 S N -1.602 114.003 115.700 -0.158 0.000 2.522 165 S HA -0.042 4.427 4.470 -0.001 0.000 0.227 165 S C 1.788 176.316 174.600 -0.121 0.000 0.986 165 S CA 0.650 58.776 58.200 -0.122 0.000 0.929 165 S CB -0.046 63.084 63.200 -0.116 0.000 0.769 165 S HN 0.595 nan 8.310 nan 0.000 0.529 166 K N 0.708 121.013 120.400 -0.159 0.000 2.102 166 K HA 0.144 4.463 4.320 -0.001 0.000 0.206 166 K C 1.808 178.272 176.600 -0.227 0.000 1.031 166 K CA 1.365 57.524 56.287 -0.214 0.000 0.962 166 K CB 0.041 32.370 32.500 -0.285 0.000 0.811 166 K HN 0.388 nan 8.250 nan 0.000 0.453 167 V N -2.900 116.909 119.914 -0.175 0.000 3.477 167 V HA 0.421 4.540 4.120 -0.001 0.000 0.297 167 V C 0.397 176.566 176.094 0.126 0.000 1.433 167 V CA 0.137 62.413 62.300 -0.040 0.000 1.052 167 V CB -0.020 31.765 31.823 -0.063 0.000 0.895 167 V HN 0.455 nan 8.190 nan 0.000 0.438 168 G N 1.376 110.205 108.800 0.048 0.000 2.710 168 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.668 168 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.668 168 G C 0.104 175.080 174.900 0.127 0.000 1.320 168 G CA 0.326 45.459 45.100 0.055 0.000 0.860 168 G HN 0.617 nan 8.290 nan 0.000 0.538 169 R N -0.066 120.501 120.500 0.111 0.000 2.066 169 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 169 R C 2.181 178.649 176.300 0.281 0.000 1.131 169 R CA 2.472 58.680 56.100 0.179 0.000 0.955 169 R CB -0.810 29.555 30.300 0.109 0.000 0.851 169 R HN 0.647 nan 8.270 nan 0.000 0.432 170 D N -0.246 120.296 120.400 0.236 0.000 2.084 170 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 170 D C 1.893 178.391 176.300 0.331 0.000 0.990 170 D CA 1.534 55.692 54.000 0.264 0.000 0.826 170 D CB -0.133 40.830 40.800 0.273 0.000 0.971 170 D HN 0.281 nan 8.370 nan 0.000 0.453 171 L N -0.398 121.068 121.223 0.406 0.000 2.079 171 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 171 L C 2.381 179.555 176.870 0.506 0.000 1.081 171 L CA 1.189 56.320 54.840 0.485 0.000 0.752 171 L CB -0.621 41.719 42.059 0.468 0.000 0.896 171 L HN 0.227 nan 8.230 nan 0.000 0.433 172 Y N 1.275 121.761 120.300 0.309 0.000 2.181 172 Y HA -0.256 4.293 4.550 -0.001 0.000 0.288 172 Y C 2.425 178.502 175.900 0.295 0.000 1.146 172 Y CA 1.749 60.033 58.100 0.307 0.000 1.164 172 Y CB -0.266 38.282 38.460 0.148 0.000 0.982 172 Y HN 0.210 nan 8.280 nan 0.000 0.515 173 N N 0.545 119.300 118.700 0.091 0.000 2.244 173 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 173 N C 1.695 177.177 175.510 -0.047 0.000 1.016 173 N CA 1.424 54.438 53.050 -0.060 0.000 0.866 173 N CB -0.314 38.218 38.487 0.075 0.000 0.980 173 N HN 0.422 nan 8.380 nan 0.000 0.430 174 K N -0.977 119.442 120.400 0.032 0.000 2.243 174 K HA 0.107 4.426 4.320 -0.001 0.000 0.201 174 K C 0.839 177.229 176.600 -0.349 0.000 1.051 174 K CA 0.689 56.894 56.287 -0.137 0.000 0.970 174 K CB 0.195 32.621 32.500 -0.123 0.000 0.755 174 K HN 0.037 nan 8.250 nan 0.000 0.465 175 F N -2.334 117.570 119.950 -0.076 0.000 2.667 175 F HA 0.195 4.721 4.527 -0.001 0.000 0.288 175 F C 1.130 176.706 175.800 -0.373 0.000 1.086 175 F CA -0.139 57.713 58.000 -0.246 0.000 1.297 175 F CB 0.448 39.248 39.000 -0.334 0.000 1.059 175 F HN -0.112 nan 8.300 nan 0.000 0.624 176 F N -0.576 119.407 119.950 0.055 0.000 2.532 176 F HA 0.248 4.774 4.527 -0.001 0.000 0.278 176 F C 2.402 178.138 175.800 -0.107 0.000 0.975 176 F CA 0.282 58.277 58.000 -0.009 0.000 1.292 176 F CB -0.575 38.441 39.000 0.027 0.000 1.112 176 F HN -0.390 nan 8.300 nan 0.000 0.703 177 R N 0.780 121.119 120.500 -0.267 0.000 2.080 177 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 177 R C 2.314 178.605 176.300 -0.015 0.000 1.137 177 R CA 1.930 57.864 56.100 -0.276 0.000 0.943 177 R CB -1.062 28.932 30.300 -0.509 0.000 0.846 177 R HN 0.409 nan 8.270 nan 0.000 0.431 178 G N -0.343 108.446 108.800 -0.019 0.000 2.433 178 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.216 178 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.216 178 G C 1.347 176.295 174.900 0.079 0.000 1.186 178 G CA 0.933 46.044 45.100 0.018 0.000 0.779 178 G HN 0.510 nan 8.290 nan 0.000 0.543 179 Y N 1.704 122.004 120.300 -0.000 0.000 2.081 179 Y HA -0.220 4.329 4.550 -0.001 0.000 0.280 179 Y C 3.235 179.193 175.900 0.096 0.000 1.163 179 Y CA 2.502 60.621 58.100 0.033 0.000 1.135 179 Y CB -0.356 38.115 38.460 0.019 0.000 0.970 179 Y HN 0.222 nan 8.280 nan 0.000 0.498 180 T N 0.502 115.321 114.554 0.440 0.000 2.708 180 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 180 T C 1.823 176.722 174.700 0.332 0.000 1.037 180 T CA 1.774 64.164 62.100 0.483 0.000 1.146 180 T CB -0.288 68.846 68.868 0.442 0.000 0.865 180 T HN 0.335 nan 8.240 nan 0.000 0.435 181 R N 0.757 121.375 120.500 0.197 0.000 2.105 181 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 181 R C 2.540 178.884 176.300 0.074 0.000 1.135 181 R CA 1.437 57.616 56.100 0.132 0.000 0.967 181 R CB -0.167 30.182 30.300 0.081 0.000 0.861 181 R HN 0.333 nan 8.270 nan 0.000 0.442 182 K N 0.429 120.828 120.400 -0.001 0.000 2.062 182 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 182 K C 2.225 178.737 176.600 -0.148 0.000 1.051 182 K CA 1.363 57.594 56.287 -0.093 0.000 0.941 182 K CB 0.110 32.502 32.500 -0.180 0.000 0.719 182 K HN -0.068 nan 8.250 nan 0.000 0.440 183 Q N -0.490 119.181 119.800 -0.215 0.000 2.079 183 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 183 Q C 1.159 176.890 176.000 -0.448 0.000 0.974 183 Q CA 2.036 57.592 55.803 -0.411 0.000 0.840 183 Q CB -0.184 28.260 28.738 -0.489 0.000 0.898 183 Q HN 0.450 nan 8.270 nan 0.000 0.430 184 W N -1.584 119.693 121.300 -0.039 0.000 2.808 184 W HA 0.408 5.067 4.660 -0.001 0.000 0.266 184 W C 1.199 177.723 176.519 0.009 0.000 1.247 184 W CA 0.286 57.620 57.345 -0.018 0.000 1.440 184 W CB 0.387 29.856 29.460 0.016 0.000 1.040 184 W HN 0.294 nan 8.180 nan 0.000 0.606 185 G N 0.476 109.400 108.800 0.206 0.000 2.143 185 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.249 185 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.249 185 G C -0.603 174.388 174.900 0.151 0.000 0.981 185 G CA -0.057 45.127 45.100 0.140 0.000 0.665 185 G HN 0.052 nan 8.290 nan 0.000 0.528 186 L N 0.086 121.427 121.223 0.196 0.000 2.388 186 L HA 0.638 4.977 4.340 -0.001 0.000 0.264 186 L C -0.018 176.934 176.870 0.137 0.000 0.998 186 L CA -1.345 53.580 54.840 0.141 0.000 0.817 186 L CB 1.791 43.918 42.059 0.113 0.000 1.338 186 L HN 0.241 nan 8.230 nan 0.000 0.414 187 D N 2.615 123.078 120.400 0.104 0.000 2.382 187 D HA 0.215 4.854 4.640 -0.001 0.000 0.245 187 D C -1.622 174.743 176.300 0.109 0.000 1.120 187 D CA -1.022 53.048 54.000 0.117 0.000 0.890 187 D CB 1.444 42.307 40.800 0.105 0.000 1.201 187 D HN 0.299 nan 8.370 nan 0.000 0.433 188 P HA -0.196 nan 4.420 nan 0.000 0.219 188 P C 0.896 178.233 177.300 0.063 0.000 1.144 188 P CA 1.178 64.361 63.100 0.139 0.000 0.806 188 P CB -0.031 31.853 31.700 0.306 0.000 0.771 189 S N -1.427 114.314 115.700 0.068 0.000 2.515 189 S HA -0.052 4.417 4.470 -0.001 0.000 0.231 189 S C 1.400 176.000 174.600 0.000 0.000 0.987 189 S CA 0.655 58.865 58.200 0.017 0.000 0.936 189 S CB -0.760 62.453 63.200 0.022 0.000 0.766 189 S HN 0.261 nan 8.310 nan 0.000 0.528 190 E N 0.357 120.559 120.200 0.003 0.000 2.476 190 E HA 0.366 4.716 4.350 -0.001 0.000 0.196 190 E C -0.487 176.081 176.600 -0.053 0.000 1.029 190 E CA -0.119 56.275 56.400 -0.010 0.000 0.896 190 E CB 0.367 30.075 29.700 0.015 0.000 1.012 190 E HN 0.517 nan 8.360 nan 0.000 0.475 191 L N 0.820 121.990 121.223 -0.088 0.000 2.341 191 L HA 0.355 4.694 4.340 -0.001 0.000 0.267 191 L C -0.047 176.750 176.870 -0.123 0.000 1.009 191 L CA -1.242 53.499 54.840 -0.165 0.000 0.819 191 L CB 1.663 43.537 42.059 -0.308 0.000 1.323 191 L HN -0.128 nan 8.230 nan 0.000 0.425 192 D N 0.715 121.040 120.400 -0.125 0.000 2.419 192 D HA 0.057 4.696 4.640 -0.001 0.000 0.236 192 D C 0.779 177.027 176.300 -0.088 0.000 1.165 192 D CA 0.310 54.259 54.000 -0.086 0.000 0.882 192 D CB 1.373 42.133 40.800 -0.068 0.000 1.201 192 D HN 0.667 nan 8.370 nan 0.000 0.443 193 A N 1.325 124.103 122.820 -0.070 0.000 2.125 193 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 193 A C 2.017 179.560 177.584 -0.069 0.000 1.156 193 A CA 1.751 53.743 52.037 -0.074 0.000 0.671 193 A CB -0.503 18.454 19.000 -0.071 0.000 0.794 193 A HN 0.531 nan 8.150 nan 0.000 0.459 194 S N -0.542 115.124 115.700 -0.056 0.000 2.423 194 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 194 S C 1.674 176.254 174.600 -0.034 0.000 1.014 194 S CA 1.239 59.414 58.200 -0.042 0.000 0.965 194 S CB -0.729 62.456 63.200 -0.026 0.000 0.785 194 S HN 0.247 nan 8.310 nan 0.000 0.495 195 V N 2.997 122.896 119.914 -0.026 0.000 2.270 195 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 195 V C 3.104 179.249 176.094 0.084 0.000 1.043 195 V CA 2.121 64.450 62.300 0.048 0.000 1.014 195 V CB -1.502 30.274 31.823 -0.078 0.000 0.645 195 V HN 0.842 nan 8.190 nan 0.000 0.447 196 T N -1.507 113.068 114.554 0.035 0.000 3.088 196 T HA 0.144 4.494 4.350 -0.001 0.000 0.259 196 T C 1.692 176.359 174.700 -0.054 0.000 1.122 196 T CA 0.865 62.988 62.100 0.039 0.000 1.095 196 T CB -0.110 68.723 68.868 -0.058 0.000 0.930 196 T HN 0.408 nan 8.240 nan 0.000 0.508 197 A N 1.802 124.578 122.820 -0.073 0.000 2.209 197 A HA 0.111 4.430 4.320 -0.001 0.000 0.212 197 A C 2.398 179.939 177.584 -0.071 0.000 1.158 197 A CA 0.386 52.368 52.037 -0.090 0.000 0.742 197 A CB -0.580 18.370 19.000 -0.083 0.000 0.790 197 A HN 0.521 nan 8.150 nan 0.000 0.472 198 R N -0.866 119.604 120.500 -0.050 0.000 2.189 198 R HA 0.013 4.352 4.340 -0.001 0.000 0.223 198 R C -0.289 175.956 176.300 -0.092 0.000 1.092 198 R CA 0.876 56.940 56.100 -0.060 0.000 0.989 198 R CB -0.044 30.216 30.300 -0.067 0.000 0.876 198 R HN 0.295 nan 8.270 nan 0.000 0.457 199 V N 3.167 123.044 119.914 -0.061 0.000 2.235 199 V HA 0.230 4.349 4.120 -0.001 0.000 0.266 199 V C -2.190 173.864 176.094 -0.066 0.000 1.055 199 V CA -1.886 60.346 62.300 -0.113 0.000 0.844 199 V CB 0.746 32.570 31.823 0.001 0.000 1.097 199 V HN 0.015 nan 8.190 nan 0.000 0.453 200 P HA 0.340 nan 4.420 nan 0.000 0.275 200 P C 0.029 177.250 177.300 -0.131 0.000 1.270 200 P CA -0.049 62.974 63.100 -0.129 0.000 0.791 200 P CB 0.506 32.130 31.700 -0.127 0.000 1.089 201 T N 0.577 115.035 114.554 -0.160 0.000 2.888 201 T HA 0.524 4.874 4.350 -0.001 0.000 0.284 201 T C -0.059 174.552 174.700 -0.149 0.000 1.017 201 T CA -0.648 61.339 62.100 -0.188 0.000 1.022 201 T CB 0.898 69.562 68.868 -0.339 0.000 1.013 201 T HN 0.235 nan 8.240 nan 0.000 0.465 202 R N 0.481 120.926 120.500 -0.091 0.000 2.711 202 R HA 0.522 4.861 4.340 -0.001 0.000 0.284 202 R C 1.021 177.365 176.300 0.072 0.000 0.968 202 R CA -0.664 55.415 56.100 -0.035 0.000 0.924 202 R CB 1.285 31.549 30.300 -0.060 0.000 1.162 202 R HN 0.793 nan 8.270 nan 0.000 0.465 203 T N -2.850 111.743 114.554 0.066 0.000 3.022 203 T HA 0.007 4.357 4.350 -0.001 0.000 0.250 203 T C 0.679 175.365 174.700 -0.024 0.000 1.060 203 T CA -0.172 61.984 62.100 0.093 0.000 1.013 203 T CB -0.203 68.719 68.868 0.091 0.000 0.982 203 T HN 0.585 nan 8.240 nan 0.000 0.508 204 N N 1.852 120.522 118.700 -0.050 0.000 2.514 204 N HA 0.252 4.992 4.740 -0.001 0.000 0.299 204 N C 0.118 175.583 175.510 -0.077 0.000 1.292 204 N CA -1.034 51.964 53.050 -0.088 0.000 0.963 204 N CB 0.369 38.804 38.487 -0.086 0.000 1.124 204 N HN 0.155 nan 8.380 nan 0.000 0.580 205 R N -1.420 119.030 120.500 -0.083 0.000 2.694 205 R HA 0.222 4.561 4.340 -0.001 0.000 0.334 205 R C -0.770 175.485 176.300 -0.075 0.000 1.143 205 R CA -0.490 55.564 56.100 -0.077 0.000 1.073 205 R CB -0.328 29.926 30.300 -0.077 0.000 1.366 205 R HN 0.512 nan 8.270 nan 0.000 0.577 206 D N 2.197 122.551 120.400 -0.077 0.000 2.325 206 D HA -0.018 4.621 4.640 -0.001 0.000 0.251 206 D C 0.304 176.548 176.300 -0.092 0.000 1.196 206 D CA -0.043 53.908 54.000 -0.081 0.000 0.866 206 D CB 0.796 41.547 40.800 -0.082 0.000 1.101 206 D HN 0.233 nan 8.370 nan 0.000 0.476 207 N N 2.899 121.543 118.700 -0.093 0.000 2.251 207 N HA 0.016 4.755 4.740 -0.001 0.000 0.217 207 N C -0.190 175.250 175.510 -0.115 0.000 1.124 207 N CA -0.335 52.653 53.050 -0.103 0.000 0.843 207 N CB 0.084 38.513 38.487 -0.096 0.000 1.024 207 N HN 0.153 nan 8.380 nan 0.000 0.501 208 R N -0.033 120.398 120.500 -0.114 0.000 2.390 208 R HA 0.145 4.484 4.340 -0.001 0.000 0.291 208 R C 0.356 176.566 176.300 -0.150 0.000 1.070 208 R CA -0.590 55.439 56.100 -0.119 0.000 1.014 208 R CB 0.582 30.829 30.300 -0.088 0.000 1.007 208 R HN 0.014 nan 8.270 nan 0.000 0.466 209 Y N 2.143 122.215 120.300 -0.380 0.000 2.181 209 Y HA -0.089 4.460 4.550 -0.001 0.000 0.288 209 Y C -0.029 175.438 175.900 -0.722 0.000 1.146 209 Y CA 1.474 59.208 58.100 -0.611 0.000 1.164 209 Y CB 0.267 38.235 38.460 -0.820 0.000 0.982 209 Y HN 0.393 nan 8.280 nan 0.000 0.515 210 F N -1.546 118.361 119.950 -0.072 0.000 2.469 210 F HA 0.548 5.074 4.527 -0.001 0.000 0.332 210 F C 0.572 176.289 175.800 -0.139 0.000 1.103 210 F CA -0.676 57.211 58.000 -0.188 0.000 0.979 210 F CB 1.495 40.320 39.000 -0.292 0.000 1.137 210 F HN -0.190 nan 8.300 nan 0.000 0.463 211 A N 1.382 124.228 122.820 0.044 0.000 2.610 211 A HA 0.303 4.622 4.320 -0.001 0.000 0.286 211 A C -0.496 177.076 177.584 -0.021 0.000 1.306 211 A CA -0.438 51.590 52.037 -0.015 0.000 0.942 211 A CB -0.813 18.158 19.000 -0.050 0.000 1.112 211 A HN 0.640 nan 8.150 nan 0.000 0.527 212 D N -0.428 119.979 120.400 0.011 0.000 2.339 212 D HA 0.302 4.941 4.640 -0.001 0.000 0.245 212 D C 1.305 177.521 176.300 -0.140 0.000 1.115 212 D CA 0.242 54.220 54.000 -0.036 0.000 0.917 212 D CB 1.007 41.816 40.800 0.015 0.000 1.192 212 D HN 0.116 nan 8.370 nan 0.000 0.428 213 T N 0.147 114.553 114.554 -0.246 0.000 2.777 213 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 213 T C 0.289 174.549 174.700 -0.734 0.000 1.040 213 T CA 1.236 63.021 62.100 -0.524 0.000 1.141 213 T CB -0.241 68.177 68.868 -0.749 0.000 0.868 213 T HN 0.359 nan 8.240 nan 0.000 0.444 214 Y N 1.479 121.594 120.300 -0.308 0.000 2.356 214 Y HA 0.508 5.057 4.550 -0.001 0.000 0.334 214 Y C 0.136 175.838 175.900 -0.331 0.000 0.958 214 Y CA -1.014 56.763 58.100 -0.538 0.000 1.196 214 Y CB 0.900 38.751 38.460 -1.015 0.000 1.137 214 Y HN -0.004 nan 8.280 nan 0.000 0.485 215 Q N 3.138 122.876 119.800 -0.103 0.000 2.337 215 Q HA 0.822 5.161 4.340 -0.001 0.000 0.264 215 Q C -1.148 174.946 176.000 0.156 0.000 1.007 215 Q CA -0.737 55.102 55.803 0.061 0.000 0.727 215 Q CB 2.208 30.982 28.738 0.061 0.000 1.256 215 Q HN 0.796 nan 8.270 nan 0.000 0.467 216 A N 2.647 125.644 122.820 0.294 0.000 2.599 216 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 216 A C -1.490 176.443 177.584 0.583 0.000 1.101 216 A CA -0.733 51.551 52.037 0.413 0.000 0.674 216 A CB 1.619 20.841 19.000 0.369 0.000 1.277 216 A HN 0.505 nan 8.150 nan 0.000 0.419 217 M N 0.975 120.887 119.600 0.519 0.000 2.436 217 M HA 0.405 4.884 4.480 -0.001 0.000 0.331 217 M C -2.640 173.782 176.300 0.204 0.000 1.135 217 M CA -2.444 53.064 55.300 0.346 0.000 0.987 217 M CB 0.944 33.635 32.600 0.152 0.000 1.687 217 M HN 0.268 nan 8.290 nan 0.000 0.445 218 P HA -0.047 nan 4.420 nan 0.000 0.260 218 P C 0.943 178.039 177.300 -0.339 0.000 1.185 218 P CA -0.072 62.743 63.100 -0.476 0.000 0.763 218 P CB 0.174 31.496 31.700 -0.631 0.000 0.776 219 L N 4.641 125.635 121.223 -0.381 0.000 2.089 219 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 219 L C 1.234 177.779 176.870 -0.542 0.000 1.079 219 L CA 2.147 56.720 54.840 -0.445 0.000 0.758 219 L CB -0.928 40.778 42.059 -0.590 0.000 0.891 219 L HN 0.489 nan 8.230 nan 0.000 0.433 220 H N -0.996 117.985 119.070 -0.148 0.000 2.475 220 H HA 0.553 5.108 4.556 -0.001 0.000 0.276 220 H C 0.862 176.109 175.328 -0.135 0.000 1.126 220 H CA 0.349 56.337 56.048 -0.100 0.000 1.023 220 H CB -0.283 29.435 29.762 -0.074 0.000 1.669 220 H HN 0.304 nan 8.280 nan 0.000 0.573 221 G N 0.042 108.753 108.800 -0.148 0.000 2.699 221 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.686 221 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.686 221 G C 0.037 174.791 174.900 -0.243 0.000 1.301 221 G CA -0.499 44.478 45.100 -0.205 0.000 0.816 221 G HN 0.263 nan 8.290 nan 0.000 0.595 222 Y N 0.328 120.548 120.300 -0.133 0.000 2.200 222 Y HA -0.066 4.483 4.550 -0.001 0.000 0.290 222 Y C 3.386 179.308 175.900 0.037 0.000 1.137 222 Y CA 2.322 60.380 58.100 -0.070 0.000 1.163 222 Y CB -0.295 38.152 38.460 -0.021 0.000 0.988 222 Y HN 0.644 nan 8.280 nan 0.000 0.518 223 T N 0.054 114.679 114.554 0.119 0.000 2.720 223 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 223 T C 1.977 176.730 174.700 0.089 0.000 1.037 223 T CA 1.172 63.340 62.100 0.113 0.000 1.144 223 T CB -0.136 68.704 68.868 -0.046 0.000 0.864 223 T HN 0.203 nan 8.240 nan 0.000 0.444 224 R N 0.722 121.229 120.500 0.013 0.000 2.081 224 R HA 0.046 4.386 4.340 -0.001 0.000 0.235 224 R C 2.446 178.719 176.300 -0.046 0.000 1.131 224 R CA 1.045 57.137 56.100 -0.013 0.000 0.960 224 R CB -0.781 29.510 30.300 -0.015 0.000 0.856 224 R HN 0.454 nan 8.270 nan 0.000 0.436 225 M N -0.333 119.206 119.600 -0.103 0.000 2.117 225 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 225 M C 1.750 177.906 176.300 -0.240 0.000 1.065 225 M CA 1.739 56.914 55.300 -0.208 0.000 1.114 225 M CB -0.169 32.227 32.600 -0.340 0.000 1.361 225 M HN -0.017 nan 8.290 nan 0.000 0.408 226 F N 0.789 120.643 119.950 -0.161 0.000 2.171 226 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 226 F C 2.540 178.233 175.800 -0.178 0.000 1.090 226 F CA 1.627 59.506 58.000 -0.202 0.000 1.293 226 F CB -0.384 38.508 39.000 -0.180 0.000 1.013 226 F HN 0.269 nan 8.300 nan 0.000 0.486 227 Q N -0.005 119.829 119.800 0.057 0.000 2.061 227 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 227 Q C 1.936 177.911 176.000 -0.043 0.000 0.984 227 Q CA 1.566 57.372 55.803 0.004 0.000 0.846 227 Q CB -0.272 28.469 28.738 0.006 0.000 0.902 227 Q HN 0.336 nan 8.270 nan 0.000 0.421 228 N N 0.221 118.886 118.700 -0.058 0.000 2.223 228 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 228 N C 1.488 176.919 175.510 -0.131 0.000 1.016 228 N CA 1.074 54.107 53.050 -0.028 0.000 0.863 228 N CB -0.130 38.387 38.487 0.050 0.000 0.983 228 N HN 0.263 nan 8.380 nan 0.000 0.429 229 M N -0.124 119.239 119.600 -0.394 0.000 2.394 229 M HA 0.039 4.518 4.480 -0.001 0.000 0.264 229 M C 0.439 176.523 176.300 -0.359 0.000 1.073 229 M CA 1.018 55.853 55.300 -0.775 0.000 1.111 229 M CB 0.277 32.376 32.600 -0.835 0.000 1.401 229 M HN -0.004 nan 8.290 nan 0.000 0.448 230 L N -0.738 120.379 121.223 -0.176 0.000 3.066 230 L HA 0.194 4.534 4.340 -0.001 0.000 0.265 230 L C 1.480 178.315 176.870 -0.058 0.000 1.232 230 L CA -0.285 54.495 54.840 -0.100 0.000 1.031 230 L CB 0.100 42.119 42.059 -0.066 0.000 1.379 230 L HN 0.199 nan 8.230 nan 0.000 0.563 231 S N -2.596 113.075 115.700 -0.049 0.000 2.593 231 S HA 0.027 4.497 4.470 -0.001 0.000 0.217 231 S C 0.987 175.585 174.600 -0.003 0.000 0.966 231 S CA -0.323 57.867 58.200 -0.018 0.000 0.914 231 S CB 0.068 63.263 63.200 -0.008 0.000 0.776 231 S HN 0.294 nan 8.310 nan 0.000 0.523 232 S N 2.731 118.430 115.700 -0.003 0.000 2.568 232 S HA 0.222 4.691 4.470 -0.001 0.000 0.282 232 S C -1.523 173.089 174.600 0.021 0.000 1.338 232 S CA -1.035 57.173 58.200 0.014 0.000 1.045 232 S CB 0.596 63.805 63.200 0.015 0.000 0.873 232 S HN 0.131 nan 8.310 nan 0.000 0.516 233 P HA -0.014 nan 4.420 nan 0.000 0.220 233 P C 0.595 177.929 177.300 0.056 0.000 1.148 233 P CA 0.839 63.962 63.100 0.038 0.000 0.803 233 P CB 0.055 31.777 31.700 0.037 0.000 0.782 234 N N -0.647 118.089 118.700 0.060 0.000 2.461 234 N HA 0.072 4.811 4.740 -0.001 0.000 0.188 234 N C 0.288 175.853 175.510 0.091 0.000 1.134 234 N CA 0.440 53.542 53.050 0.088 0.000 0.878 234 N CB 0.141 38.681 38.487 0.088 0.000 0.972 234 N HN 0.265 nan 8.380 nan 0.000 0.456 235 I N 1.220 121.822 120.570 0.053 0.000 2.378 235 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 235 I C -0.182 175.944 176.117 0.016 0.000 0.992 235 I CA -0.754 60.558 61.300 0.019 0.000 1.154 235 I CB 1.453 39.442 38.000 -0.019 0.000 1.315 235 I HN -0.400 nan 8.210 nan 0.000 0.448 236 K N 6.152 126.546 120.400 -0.011 0.000 2.274 236 K HA 0.537 4.856 4.320 -0.001 0.000 0.262 236 K C -0.926 175.620 176.600 -0.091 0.000 0.961 236 K CA -0.732 55.544 56.287 -0.017 0.000 0.833 236 K CB 2.795 35.324 32.500 0.048 0.000 1.102 236 K HN 0.287 nan 8.250 nan 0.000 0.436 237 V N 4.197 124.072 119.914 -0.065 0.000 2.350 237 V HA 0.380 4.499 4.120 -0.001 0.000 0.276 237 V C -0.028 176.016 176.094 -0.084 0.000 1.028 237 V CA -0.659 61.588 62.300 -0.088 0.000 0.860 237 V CB 1.205 32.984 31.823 -0.074 0.000 0.990 237 V HN 0.720 nan 8.190 nan 0.000 0.453 238 M N 6.514 126.048 119.600 -0.110 0.000 2.114 238 M HA 0.607 5.087 4.480 -0.001 0.000 0.332 238 M C -1.432 174.803 176.300 -0.108 0.000 1.014 238 M CA -0.309 54.935 55.300 -0.094 0.000 0.956 238 M CB 1.068 33.608 32.600 -0.100 0.000 1.551 238 M HN 0.532 nan 8.290 nan 0.000 0.427 239 L N 3.524 124.689 121.223 -0.097 0.000 2.313 239 L HA 0.519 4.859 4.340 -0.001 0.000 0.268 239 L C 0.721 177.528 176.870 -0.104 0.000 1.010 239 L CA -0.829 53.937 54.840 -0.122 0.000 0.814 239 L CB 1.452 43.435 42.059 -0.127 0.000 1.304 239 L HN 0.912 nan 8.230 nan 0.000 0.441 240 N N -0.238 118.387 118.700 -0.126 0.000 2.741 240 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 240 N C -0.898 174.566 175.510 -0.076 0.000 1.115 240 N CA 1.099 54.090 53.050 -0.099 0.000 0.724 240 N CB -0.656 37.786 38.487 -0.074 0.000 1.090 240 N HN 0.790 nan 8.380 nan 0.000 0.558 241 T N 0.069 114.573 114.554 -0.084 0.000 2.824 241 T HA 0.238 4.587 4.350 -0.001 0.000 0.282 241 T C -0.884 173.777 174.700 -0.065 0.000 0.993 241 T CA -0.747 61.313 62.100 -0.067 0.000 0.967 241 T CB 1.972 70.800 68.868 -0.067 0.000 0.960 241 T HN 0.081 nan 8.240 nan 0.000 0.441 242 D N 1.519 121.878 120.400 -0.070 0.000 2.249 242 D HA 0.124 4.764 4.640 -0.001 0.000 0.246 242 D C 1.146 177.372 176.300 -0.123 0.000 1.114 242 D CA -0.657 53.297 54.000 -0.078 0.000 0.854 242 D CB 0.879 41.605 40.800 -0.124 0.000 1.132 242 D HN 0.708 nan 8.370 nan 0.000 0.461 243 Y N 3.738 123.976 120.300 -0.104 0.000 2.228 243 Y HA -0.217 4.333 4.550 -0.001 0.000 0.285 243 Y C 1.825 177.635 175.900 -0.149 0.000 1.178 243 Y CA 1.146 59.158 58.100 -0.145 0.000 1.202 243 Y CB -0.318 38.065 38.460 -0.128 0.000 0.974 243 Y HN 0.295 nan 8.280 nan 0.000 0.527 244 R N 0.792 120.712 120.500 -0.966 0.000 2.189 244 R HA -0.104 4.235 4.340 -0.001 0.000 0.223 244 R C 1.786 177.892 176.300 -0.323 0.000 1.092 244 R CA 1.516 57.176 56.100 -0.733 0.000 0.989 244 R CB -0.298 29.545 30.300 -0.762 0.000 0.876 244 R HN 0.621 nan 8.270 nan 0.000 0.457 245 E N 0.462 120.522 120.200 -0.233 0.000 2.358 245 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 245 E C 1.697 178.244 176.600 -0.089 0.000 1.010 245 E CA 0.856 57.202 56.400 -0.090 0.000 0.856 245 E CB 0.194 29.868 29.700 -0.045 0.000 0.795 245 E HN 0.517 nan 8.360 nan 0.000 0.504 246 I N -4.273 116.132 120.570 -0.276 0.000 4.323 246 I HA 0.361 4.531 4.170 -0.001 0.000 0.328 246 I C 2.126 177.853 176.117 -0.649 0.000 1.310 246 I CA -0.019 60.885 61.300 -0.660 0.000 1.186 246 I CB 0.369 38.126 38.000 -0.405 0.000 1.130 246 I HN -0.156 nan 8.210 nan 0.000 0.411 247 A N 1.516 124.171 122.820 -0.275 0.000 2.024 247 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 247 A C 1.766 179.362 177.584 0.020 0.000 1.164 247 A CA 2.207 54.234 52.037 -0.016 0.000 0.643 247 A CB -0.681 18.366 19.000 0.077 0.000 0.806 247 A HN 0.456 nan 8.150 nan 0.000 0.451 248 D N -1.312 119.038 120.400 -0.084 0.000 2.269 248 D HA -0.023 4.617 4.640 -0.001 0.000 0.208 248 D C 1.157 177.542 176.300 0.141 0.000 0.963 248 D CA 1.440 55.474 54.000 0.056 0.000 0.864 248 D CB -0.082 40.801 40.800 0.138 0.000 0.936 248 D HN 0.726 nan 8.370 nan 0.000 0.505 249 F N -1.863 118.138 119.950 0.086 0.000 2.871 249 F HA 0.385 4.911 4.527 -0.001 0.000 0.344 249 F C 0.313 176.180 175.800 0.112 0.000 1.078 249 F CA -0.641 57.403 58.000 0.074 0.000 1.149 249 F CB -0.011 39.017 39.000 0.046 0.000 1.087 249 F HN -0.310 nan 8.300 nan 0.000 0.557 250 I N 4.277 124.769 120.570 -0.129 0.000 2.342 250 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 250 I C -2.402 173.884 176.117 0.283 0.000 1.010 250 I CA -1.847 59.519 61.300 0.110 0.000 1.308 250 I CB 1.067 39.104 38.000 0.062 0.000 1.400 250 I HN -0.185 nan 8.210 nan 0.000 0.488 251 P HA 0.307 nan 4.420 nan 0.000 0.287 251 P C -1.143 176.350 177.300 0.323 0.000 1.281 251 P CA -0.068 63.122 63.100 0.150 0.000 0.781 251 P CB 0.288 32.020 31.700 0.054 0.000 0.903 252 F N -0.285 119.721 119.950 0.094 0.000 2.608 252 F HA 0.472 4.998 4.527 -0.001 0.000 0.309 252 F C 0.951 176.776 175.800 0.043 0.000 1.103 252 F CA -0.979 57.087 58.000 0.111 0.000 0.954 252 F CB 1.199 40.274 39.000 0.124 0.000 1.267 252 F HN 0.112 nan 8.300 nan 0.000 0.444 253 Q N 0.445 120.298 119.800 0.087 0.000 2.083 253 Q HA -0.023 4.316 4.340 -0.001 0.000 0.198 253 Q C -0.310 175.732 176.000 0.070 0.000 0.969 253 Q CA 1.565 57.358 55.803 -0.016 0.000 0.838 253 Q CB 0.006 28.710 28.738 -0.056 0.000 0.900 253 Q HN 0.760 nan 8.270 nan 0.000 0.436 254 H N -1.261 117.831 119.070 0.038 0.000 2.851 254 H HA 0.513 5.069 4.556 -0.001 0.000 0.372 254 H C -1.624 173.896 175.328 0.320 0.000 1.158 254 H CA -0.672 55.434 56.048 0.097 0.000 1.159 254 H CB 1.571 31.240 29.762 -0.155 0.000 1.757 254 H HN -0.027 nan 8.280 nan 0.000 0.546 255 M N 5.325 124.837 119.600 -0.146 0.000 2.383 255 M HA 0.488 4.967 4.480 -0.001 0.000 0.325 255 M C -1.582 174.650 176.300 -0.113 0.000 1.092 255 M CA -0.728 54.528 55.300 -0.073 0.000 0.961 255 M CB 0.982 33.546 32.600 -0.060 0.000 1.672 255 M HN 0.591 nan 8.290 nan 0.000 0.438 256 I N 5.153 125.718 120.570 -0.009 0.000 2.354 256 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 256 I C -1.524 174.504 176.117 -0.148 0.000 1.007 256 I CA -0.708 60.577 61.300 -0.024 0.000 1.167 256 I CB 1.132 39.163 38.000 0.052 0.000 1.320 256 I HN 0.619 nan 8.210 nan 0.000 0.458 257 Y N 5.814 125.846 120.300 -0.447 0.000 2.330 257 Y HA 0.342 4.891 4.550 -0.001 0.000 0.336 257 Y C 1.015 176.675 175.900 -0.400 0.000 1.036 257 Y CA -0.503 57.254 58.100 -0.572 0.000 1.125 257 Y CB 1.662 39.512 38.460 -1.017 0.000 1.194 257 Y HN 0.614 nan 8.280 nan 0.000 0.469 258 T N 1.398 115.427 114.554 -0.875 0.000 3.091 258 T HA 0.397 4.746 4.350 -0.001 0.000 0.277 258 T C 0.672 174.930 174.700 -0.737 0.000 0.996 258 T CA 0.159 61.903 62.100 -0.593 0.000 0.897 258 T CB -0.506 68.182 68.868 -0.300 0.000 1.109 258 T HN 0.762 nan 8.240 nan 0.000 0.534 259 G N 2.576 110.485 108.800 -1.486 0.000 2.588 259 G HA2 0.575 4.534 3.960 -0.001 0.000 0.278 259 G HA3 0.575 4.534 3.960 -0.001 0.000 0.278 259 G C -2.673 172.014 174.900 -0.354 0.000 1.307 259 G CA -1.560 43.037 45.100 -0.839 0.000 1.016 259 G HN 0.247 nan 8.290 nan 0.000 0.503 260 P HA 0.105 nan 4.420 nan 0.000 0.275 260 P C 1.330 178.827 177.300 0.328 0.000 1.227 260 P CA -0.298 62.845 63.100 0.072 0.000 0.781 260 P CB 1.347 32.923 31.700 -0.206 0.000 0.906 261 V N 1.223 121.378 119.914 0.402 0.000 2.295 261 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 261 V C 2.075 178.226 176.094 0.094 0.000 1.049 261 V CA 2.336 64.877 62.300 0.402 0.000 1.024 261 V CB -1.811 30.288 31.823 0.459 0.000 0.648 261 V HN 0.483 nan 8.190 nan 0.000 0.447 262 D N 2.422 122.668 120.400 -0.257 0.000 2.149 262 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 262 D C 2.033 177.914 176.300 -0.698 0.000 0.990 262 D CA 1.967 55.537 54.000 -0.716 0.000 0.839 262 D CB -0.603 39.886 40.800 -0.518 0.000 0.948 262 D HN 0.534 nan 8.370 nan 0.000 0.460 263 A N 0.140 122.573 122.820 -0.644 0.000 1.933 263 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 263 A C 2.120 179.482 177.584 -0.370 0.000 1.175 263 A CA 1.188 52.767 52.037 -0.765 0.000 0.628 263 A CB -1.303 17.584 19.000 -0.188 0.000 0.814 263 A HN 0.270 nan 8.150 nan 0.000 0.444 264 F N -0.800 118.917 119.950 -0.388 0.000 2.216 264 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 264 F C 0.855 176.273 175.800 -0.636 0.000 1.085 264 F CA 1.234 58.862 58.000 -0.620 0.000 1.326 264 F CB -0.029 38.362 39.000 -1.016 0.000 1.027 264 F HN 0.194 nan 8.300 nan 0.000 0.497 265 F N 0.623 120.603 119.950 0.050 0.000 2.850 265 F HA 0.218 4.745 4.527 -0.001 0.000 0.306 265 F C 0.007 175.790 175.800 -0.028 0.000 1.162 265 F CA -0.741 57.295 58.000 0.061 0.000 1.327 265 F CB -0.453 38.704 39.000 0.262 0.000 0.953 265 F HN -0.176 nan 8.300 nan 0.000 0.507 266 D N -0.020 120.345 120.400 -0.057 0.000 2.701 266 D HA -0.297 4.343 4.640 -0.001 0.000 0.235 266 D C 0.092 176.534 176.300 0.238 0.000 1.155 266 D CA 0.832 54.854 54.000 0.037 0.000 0.649 266 D CB -2.110 38.743 40.800 0.088 0.000 1.050 266 D HN 0.428 nan 8.370 nan 0.000 0.425 267 F N -2.917 117.167 119.950 0.224 0.000 2.970 267 F HA -0.380 4.146 4.527 -0.001 0.000 0.251 267 F C 2.339 178.277 175.800 0.230 0.000 0.993 267 F CA 0.501 58.664 58.000 0.272 0.000 0.869 267 F CB -2.511 36.593 39.000 0.175 0.000 0.762 267 F HN 0.501 nan 8.300 nan 0.000 0.817 268 C N -2.803 116.648 119.300 0.251 0.000 2.432 268 C HA -0.103 4.356 4.460 -0.001 0.000 0.280 268 C C 1.958 176.827 174.990 -0.202 0.000 1.353 268 C CA 0.763 59.735 59.018 -0.077 0.000 1.766 268 C CB -1.097 26.452 27.740 -0.319 0.000 1.924 268 C HN 0.572 nan 8.230 nan 0.000 0.509 269 Y N 2.238 122.593 120.300 0.093 0.000 2.507 269 Y HA 0.493 5.042 4.550 -0.001 0.000 0.254 269 Y C 1.473 177.453 175.900 0.134 0.000 1.171 269 Y CA 0.201 58.277 58.100 -0.041 0.000 1.238 269 Y CB -0.426 37.787 38.460 -0.412 0.000 1.148 269 Y HN 0.689 nan 8.280 nan 0.000 0.525 270 G N 0.476 109.510 108.800 0.390 0.000 2.555 270 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 270 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 270 G C -1.216 173.960 174.900 0.461 0.000 1.275 270 G CA -1.322 43.985 45.100 0.345 0.000 0.871 270 G HN 0.065 nan 8.290 nan 0.000 0.603 271 K N 0.054 120.660 120.400 0.343 0.000 2.379 271 K HA 0.483 4.802 4.320 -0.001 0.000 0.284 271 K C 0.581 177.367 176.600 0.310 0.000 1.044 271 K CA -0.421 56.089 56.287 0.371 0.000 0.974 271 K CB 0.546 33.175 32.500 0.215 0.000 0.962 271 K HN 0.566 nan 8.250 nan 0.000 0.474 272 L N 7.935 129.338 121.223 0.300 0.000 2.315 272 L HA 0.295 4.634 4.340 -0.001 0.000 0.283 272 L C -2.028 174.894 176.870 0.088 0.000 1.089 272 L CA -2.132 52.771 54.840 0.106 0.000 0.833 272 L CB 1.054 43.072 42.059 -0.068 0.000 1.170 272 L HN 0.598 nan 8.230 nan 0.000 0.442 273 P HA 0.060 nan 4.420 nan 0.000 0.264 273 P C -1.524 175.808 177.300 0.054 0.000 1.229 273 P CA 0.501 63.679 63.100 0.131 0.000 0.780 273 P CB 0.044 31.832 31.700 0.147 0.000 0.808 274 Y N 2.226 122.686 120.300 0.267 0.000 2.393 274 Y HA 0.535 5.084 4.550 -0.001 0.000 0.341 274 Y C 1.015 177.039 175.900 0.206 0.000 0.988 274 Y CA -0.935 57.312 58.100 0.244 0.000 1.078 274 Y CB 1.638 40.211 38.460 0.187 0.000 1.203 274 Y HN 0.165 nan 8.280 nan 0.000 0.453 275 R N 1.181 121.907 120.500 0.378 0.000 2.459 275 R HA 0.625 4.965 4.340 -0.001 0.000 0.281 275 R C -0.502 175.985 176.300 0.311 0.000 1.050 275 R CA -0.162 56.098 56.100 0.266 0.000 1.055 275 R CB 1.301 31.674 30.300 0.122 0.000 1.045 275 R HN 0.688 nan 8.270 nan 0.000 0.495 276 S N 2.194 118.032 115.700 0.231 0.000 2.709 276 S HA 0.757 5.227 4.470 -0.001 0.000 0.302 276 S C -1.372 173.392 174.600 0.274 0.000 1.127 276 S CA -0.781 57.597 58.200 0.298 0.000 0.905 276 S CB 0.699 63.985 63.200 0.143 0.000 1.151 276 S HN 0.416 nan 8.310 nan 0.000 0.510 277 L N 1.338 122.760 121.223 0.332 0.000 2.350 277 L HA 0.647 4.986 4.340 -0.001 0.000 0.260 277 L C -0.654 176.095 176.870 -0.201 0.000 1.015 277 L CA -0.678 54.126 54.840 -0.059 0.000 0.821 277 L CB 2.107 43.920 42.059 -0.410 0.000 1.370 277 L HN 0.659 nan 8.230 nan 0.000 0.416 278 E N 1.128 121.155 120.200 -0.290 0.000 2.210 278 E HA 0.514 4.863 4.350 -0.001 0.000 0.266 278 E C -1.809 174.621 176.600 -0.284 0.000 0.883 278 E CA -0.581 55.690 56.400 -0.216 0.000 0.761 278 E CB 1.470 31.130 29.700 -0.067 0.000 1.156 278 E HN 0.329 nan 8.360 nan 0.000 0.412 279 F N 2.805 122.855 119.950 0.167 0.000 2.427 279 F HA 0.455 4.981 4.527 -0.001 0.000 0.346 279 F C 0.512 176.330 175.800 0.030 0.000 1.120 279 F CA -0.903 57.148 58.000 0.085 0.000 1.033 279 F CB 1.397 40.409 39.000 0.020 0.000 1.126 279 F HN 0.245 nan 8.300 nan 0.000 0.462 280 R N 3.083 123.704 120.500 0.202 0.000 2.288 280 R HA 0.293 4.632 4.340 -0.001 0.000 0.326 280 R C -0.979 175.372 176.300 0.086 0.000 0.959 280 R CA -0.503 55.686 56.100 0.148 0.000 0.834 280 R CB 0.302 30.711 30.300 0.183 0.000 1.157 280 R HN 0.646 nan 8.270 nan 0.000 0.470 281 H N 2.736 121.916 119.070 0.183 0.000 2.489 281 H HA 0.296 4.852 4.556 -0.001 0.000 0.322 281 H C -0.440 174.937 175.328 0.081 0.000 1.091 281 H CA -0.165 55.968 56.048 0.141 0.000 1.291 281 H CB 1.691 31.505 29.762 0.087 0.000 1.436 281 H HN 0.547 nan 8.280 nan 0.000 0.480 282 E N 1.128 121.428 120.200 0.168 0.000 2.340 282 E HA 0.333 4.682 4.350 -0.001 0.000 0.273 282 E C -0.912 175.624 176.600 -0.107 0.000 0.891 282 E CA -0.819 55.577 56.400 -0.008 0.000 0.757 282 E CB 2.454 32.141 29.700 -0.021 0.000 1.231 282 E HN 0.411 nan 8.360 nan 0.000 0.439 283 T N 1.651 116.059 114.554 -0.243 0.000 2.840 283 T HA 0.381 4.731 4.350 -0.001 0.000 0.287 283 T C -1.205 173.301 174.700 -0.322 0.000 0.991 283 T CA -0.677 61.301 62.100 -0.204 0.000 0.964 283 T CB 0.539 69.344 68.868 -0.105 0.000 0.954 283 T HN 0.335 nan 8.240 nan 0.000 0.438 284 H N 0.898 119.980 119.070 0.020 0.000 2.492 284 H HA 0.343 4.899 4.556 -0.001 0.000 0.345 284 H C -0.179 175.160 175.328 0.019 0.000 1.136 284 H CA -0.781 55.282 56.048 0.025 0.000 1.202 284 H CB 1.111 30.892 29.762 0.031 0.000 1.524 284 H HN 0.399 nan 8.280 nan 0.000 0.506 285 D N 1.920 122.415 120.400 0.158 0.000 2.671 285 D HA 0.085 4.724 4.640 -0.001 0.000 0.228 285 D C -0.533 175.831 176.300 0.107 0.000 1.102 285 D CA 0.376 54.441 54.000 0.109 0.000 1.044 285 D CB -0.359 40.502 40.800 0.102 0.000 1.113 285 D HN 0.535 nan 8.370 nan 0.000 0.480 286 T N -0.643 113.972 114.554 0.101 0.000 2.775 286 T HA 0.152 4.502 4.350 -0.001 0.000 0.320 286 T C 0.587 175.331 174.700 0.074 0.000 1.597 286 T CA -0.530 61.620 62.100 0.082 0.000 1.022 286 T CB 1.080 69.987 68.868 0.064 0.000 1.485 286 T HN 0.039 nan 8.240 nan 0.000 0.494 287 E N 0.247 120.484 120.200 0.061 0.000 2.158 287 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 287 E C 0.540 177.154 176.600 0.022 0.000 0.982 287 E CA 0.437 56.866 56.400 0.049 0.000 0.823 287 E CB 0.344 30.070 29.700 0.044 0.000 0.766 287 E HN 0.511 nan 8.360 nan 0.000 0.468 288 Q N 0.010 119.827 119.800 0.028 0.000 2.295 288 Q HA 0.199 4.538 4.340 -0.001 0.000 0.268 288 Q C -0.790 175.239 176.000 0.048 0.000 1.010 288 Q CA -0.213 55.608 55.803 0.031 0.000 0.856 288 Q CB 1.677 30.426 28.738 0.018 0.000 1.349 288 Q HN 0.080 nan 8.270 nan 0.000 0.412 289 L N 3.315 124.578 121.223 0.066 0.000 2.577 289 L HA 0.459 4.798 4.340 -0.001 0.000 0.225 289 L C -0.771 176.113 176.870 0.023 0.000 1.053 289 L CA 0.558 55.409 54.840 0.018 0.000 0.866 289 L CB 0.939 42.994 42.059 -0.007 0.000 1.132 289 L HN 0.597 nan 8.230 nan 0.000 0.486 290 L N -0.567 120.697 121.223 0.068 0.000 2.333 290 L HA 0.418 4.757 4.340 -0.001 0.000 0.269 290 L C -1.754 175.123 176.870 0.012 0.000 1.010 290 L CA -1.774 53.061 54.840 -0.008 0.000 0.818 290 L CB 1.165 43.155 42.059 -0.116 0.000 1.306 290 L HN -0.261 nan 8.230 nan 0.000 0.430 291 P HA -0.038 nan 4.420 nan 0.000 0.221 291 P C 0.158 177.358 177.300 -0.167 0.000 1.150 291 P CA 0.920 63.991 63.100 -0.048 0.000 0.800 291 P CB 0.224 31.888 31.700 -0.060 0.000 0.787 292 T N -6.246 108.078 114.554 -0.384 0.000 2.716 292 T HA 0.542 4.892 4.350 -0.001 0.000 0.286 292 T C 1.428 175.672 174.700 -0.760 0.000 1.052 292 T CA -0.219 61.563 62.100 -0.529 0.000 1.024 292 T CB 0.873 69.549 68.868 -0.321 0.000 1.349 292 T HN -0.087 nan 8.240 nan 0.000 0.525 293 G N 0.093 108.621 108.800 -0.454 0.000 2.422 293 G HA2 0.256 4.215 3.960 -0.001 0.000 0.218 293 G HA3 0.256 4.215 3.960 -0.001 0.000 0.218 293 G C 0.301 175.116 174.900 -0.141 0.000 1.146 293 G CA 0.850 45.854 45.100 -0.160 0.000 0.769 293 G HN 0.884 nan 8.290 nan 0.000 0.547 294 T N -0.793 113.632 114.554 -0.214 0.000 2.993 294 T HA 0.488 4.837 4.350 -0.001 0.000 0.312 294 T C -1.241 173.331 174.700 -0.213 0.000 1.115 294 T CA -0.467 61.529 62.100 -0.173 0.000 1.027 294 T CB 2.809 71.641 68.868 -0.060 0.000 1.116 294 T HN -0.068 nan 8.240 nan 0.000 0.464 295 V N 4.012 123.834 119.914 -0.153 0.000 2.409 295 V HA 0.479 4.598 4.120 -0.001 0.000 0.291 295 V C -0.353 175.677 176.094 -0.106 0.000 1.020 295 V CA -1.030 61.168 62.300 -0.170 0.000 0.848 295 V CB 1.675 33.400 31.823 -0.163 0.000 0.990 295 V HN 0.748 nan 8.190 nan 0.000 0.430 296 N N 2.852 121.462 118.700 -0.150 0.000 2.509 296 N HA 0.469 5.208 4.740 -0.001 0.000 0.287 296 N C -1.084 174.340 175.510 -0.144 0.000 1.121 296 N CA -0.265 52.806 53.050 0.035 0.000 0.977 296 N CB 1.034 39.568 38.487 0.078 0.000 1.167 296 N HN 0.581 nan 8.380 nan 0.000 0.476 297 Y N 0.725 121.138 120.300 0.189 0.000 2.787 297 Y HA 0.311 4.860 4.550 -0.001 0.000 0.352 297 Y C -1.583 174.362 175.900 0.075 0.000 1.027 297 Y CA -1.621 56.551 58.100 0.120 0.000 1.219 297 Y CB 1.541 40.093 38.460 0.153 0.000 1.110 297 Y HN 0.515 nan 8.280 nan 0.000 0.614 298 P HA -0.090 nan 4.420 nan 0.000 0.218 298 P C 0.464 177.780 177.300 0.026 0.000 1.149 298 P CA 1.560 64.749 63.100 0.147 0.000 0.817 298 P CB 0.495 32.203 31.700 0.013 0.000 0.785 299 N N -1.580 117.114 118.700 -0.011 0.000 2.170 299 N HA 0.105 4.845 4.740 -0.001 0.000 0.222 299 N C -0.443 175.018 175.510 -0.083 0.000 1.218 299 N CA 0.232 53.246 53.050 -0.059 0.000 0.889 299 N CB 0.905 39.335 38.487 -0.095 0.000 1.083 299 N HN 0.155 nan 8.380 nan 0.000 0.520 300 D N 0.194 120.565 120.400 -0.047 0.000 2.732 300 D HA 0.367 5.006 4.640 -0.001 0.000 0.229 300 D C -0.432 175.733 176.300 -0.226 0.000 1.152 300 D CA -0.125 53.749 54.000 -0.211 0.000 0.854 300 D CB 2.026 42.700 40.800 -0.211 0.000 1.590 300 D HN -0.171 nan 8.370 nan 0.000 0.468 301 Y N -0.593 119.517 120.300 -0.317 0.000 2.503 301 Y HA -0.241 4.308 4.550 -0.001 0.000 0.021 301 Y C 1.038 176.609 175.900 -0.549 0.000 1.699 301 Y CA 0.056 57.801 58.100 -0.592 0.000 1.421 301 Y CB -1.068 36.648 38.460 -1.240 0.000 2.066 301 Y HN 0.483 nan 8.280 nan 0.000 0.253 302 A N 0.273 122.866 122.820 -0.379 0.000 1.975 302 A HA 0.124 4.443 4.320 -0.001 0.000 0.215 302 A C 0.330 177.691 177.584 -0.372 0.000 1.170 302 A CA 1.211 53.117 52.037 -0.218 0.000 0.656 302 A CB -0.612 18.422 19.000 0.057 0.000 0.821 302 A HN 0.663 nan 8.150 nan 0.000 0.449 303 Y N -0.983 119.012 120.300 -0.509 0.000 2.326 303 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 303 Y C 1.507 177.211 175.900 -0.326 0.000 1.240 303 Y CA -0.194 57.483 58.100 -0.705 0.000 1.365 303 Y CB -0.161 37.801 38.460 -0.832 0.000 1.289 303 Y HN 0.048 nan 8.280 nan 0.000 0.548 304 T N -1.127 113.360 114.554 -0.112 0.000 3.009 304 T HA 0.175 4.525 4.350 -0.001 0.000 0.258 304 T C 0.291 175.083 174.700 0.155 0.000 1.063 304 T CA 0.553 62.555 62.100 -0.163 0.000 1.139 304 T CB -0.177 68.444 68.868 -0.412 0.000 0.890 304 T HN 0.868 nan 8.240 nan 0.000 0.471 305 R N -0.514 120.119 120.500 0.220 0.000 2.728 305 R HA 0.617 4.956 4.340 -0.001 0.000 0.274 305 R C -2.325 173.990 176.300 0.025 0.000 1.032 305 R CA -1.058 55.203 56.100 0.268 0.000 0.866 305 R CB 1.187 31.601 30.300 0.190 0.000 1.263 305 R HN 0.026 nan 8.270 nan 0.000 0.475 306 V N 0.380 120.259 119.914 -0.058 0.000 2.680 306 V HA 0.705 4.824 4.120 -0.001 0.000 0.309 306 V C -0.429 175.479 176.094 -0.311 0.000 1.052 306 V CA -0.851 61.202 62.300 -0.411 0.000 0.908 306 V CB 1.907 33.388 31.823 -0.569 0.000 1.001 306 V HN 0.831 nan 8.190 nan 0.000 0.431 307 S N 1.989 117.439 115.700 -0.416 0.000 2.547 307 S HA 0.518 4.988 4.470 -0.001 0.000 0.281 307 S C -0.835 173.424 174.600 -0.568 0.000 1.118 307 S CA -0.674 57.270 58.200 -0.426 0.000 0.947 307 S CB 1.944 64.880 63.200 -0.439 0.000 1.053 307 S HN 0.895 nan 8.310 nan 0.000 0.482 308 E N 1.990 121.954 120.200 -0.393 0.000 2.129 308 E HA 0.368 4.717 4.350 -0.001 0.000 0.268 308 E C -0.436 176.042 176.600 -0.204 0.000 0.900 308 E CA -0.513 55.743 56.400 -0.240 0.000 0.755 308 E CB 0.450 30.189 29.700 0.065 0.000 1.117 308 E HN 0.588 nan 8.360 nan 0.000 0.410 309 F N 3.355 123.278 119.950 -0.046 0.000 2.234 309 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 309 F C 1.967 177.704 175.800 -0.104 0.000 1.087 309 F CA 0.682 58.606 58.000 -0.126 0.000 1.340 309 F CB 0.066 38.953 39.000 -0.187 0.000 1.031 309 F HN 0.443 nan 8.300 nan 0.000 0.500 310 K N -0.568 119.876 120.400 0.074 0.000 2.209 310 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 310 K C 1.769 178.330 176.600 -0.065 0.000 1.048 310 K CA 1.004 57.281 56.287 -0.018 0.000 0.940 310 K CB -0.304 32.162 32.500 -0.057 0.000 0.729 310 K HN 0.387 nan 8.250 nan 0.000 0.451 311 H N 0.088 119.145 119.070 -0.021 0.000 2.389 311 H HA -0.033 4.523 4.556 -0.001 0.000 0.299 311 H C 2.062 177.312 175.328 -0.130 0.000 1.081 311 H CA 1.280 57.330 56.048 0.003 0.000 1.345 311 H CB 0.147 29.937 29.762 0.047 0.000 1.393 311 H HN 0.170 nan 8.280 nan 0.000 0.520 312 I N 0.310 120.814 120.570 -0.111 0.000 2.494 312 I HA -0.154 4.016 4.170 -0.001 0.000 0.250 312 I C 2.621 178.501 176.117 -0.396 0.000 1.112 312 I CA 1.328 62.333 61.300 -0.492 0.000 1.438 312 I CB 0.005 37.882 38.000 -0.205 0.000 1.111 312 I HN 0.250 nan 8.210 nan 0.000 0.431 313 T N -2.313 112.153 114.554 -0.147 0.000 3.009 313 T HA 0.166 4.515 4.350 -0.001 0.000 0.258 313 T C 1.703 176.365 174.700 -0.063 0.000 1.063 313 T CA 0.707 62.758 62.100 -0.082 0.000 1.139 313 T CB 0.208 69.050 68.868 -0.043 0.000 0.890 313 T HN 0.466 nan 8.240 nan 0.000 0.471 314 G N 1.161 109.929 108.800 -0.053 0.000 2.143 314 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.249 314 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.249 314 G C -0.128 174.776 174.900 0.006 0.000 0.981 314 G CA 0.272 45.365 45.100 -0.012 0.000 0.665 314 G HN 0.943 nan 8.290 nan 0.000 0.528 315 Q N 0.005 119.809 119.800 0.007 0.000 2.392 315 Q HA 0.405 4.744 4.340 -0.001 0.000 0.262 315 Q C 0.565 176.602 176.000 0.063 0.000 1.003 315 Q CA -0.260 55.571 55.803 0.047 0.000 0.888 315 Q CB 0.397 29.166 28.738 0.051 0.000 1.260 315 Q HN 0.507 nan 8.270 nan 0.000 0.435 316 R N 2.788 123.346 120.500 0.095 0.000 2.346 316 R HA 0.330 4.669 4.340 -0.001 0.000 0.311 316 R C -1.344 175.064 176.300 0.180 0.000 0.983 316 R CA -0.338 55.823 56.100 0.102 0.000 0.880 316 R CB 0.904 31.245 30.300 0.070 0.000 1.100 316 R HN 0.750 nan 8.270 nan 0.000 0.453 317 H N 2.379 121.480 119.070 0.051 0.000 3.068 317 H HA 0.058 4.613 4.556 -0.001 0.000 0.342 317 H C -0.027 175.345 175.328 0.073 0.000 1.284 317 H CA -0.456 55.633 56.048 0.068 0.000 1.181 317 H CB 1.220 30.984 29.762 0.004 0.000 1.898 317 H HN 0.936 nan 8.280 nan 0.000 0.540 318 H N 1.190 120.225 119.070 -0.059 0.000 2.535 318 H HA 0.182 4.738 4.556 -0.001 0.000 0.273 318 H C -0.244 175.187 175.328 0.171 0.000 0.983 318 H CA 0.114 56.183 56.048 0.036 0.000 1.238 318 H CB 1.023 30.759 29.762 -0.044 0.000 1.412 318 H HN 0.403 nan 8.280 nan 0.000 0.562 319 Q N 0.153 119.972 119.800 0.030 0.000 2.486 319 Q HA 0.507 4.846 4.340 -0.001 0.000 0.274 319 Q C -0.798 175.213 176.000 0.019 0.000 1.076 319 Q CA -0.907 54.905 55.803 0.014 0.000 0.872 319 Q CB 2.638 31.313 28.738 -0.104 0.000 1.383 319 Q HN 0.133 nan 8.270 nan 0.000 0.478 320 T N -0.302 114.247 114.554 -0.008 0.000 2.933 320 T HA 0.504 4.853 4.350 -0.001 0.000 0.305 320 T C -1.450 173.254 174.700 0.007 0.000 1.092 320 T CA -0.411 61.685 62.100 -0.008 0.000 1.008 320 T CB 1.483 70.378 68.868 0.046 0.000 1.102 320 T HN 0.413 nan 8.240 nan 0.000 0.469 321 S N 2.080 117.793 115.700 0.021 0.000 2.473 321 S HA 0.751 5.220 4.470 -0.001 0.000 0.307 321 S C -0.260 174.437 174.600 0.161 0.000 1.094 321 S CA -0.668 57.583 58.200 0.085 0.000 1.070 321 S CB 1.283 64.525 63.200 0.070 0.000 1.019 321 S HN 0.833 nan 8.310 nan 0.000 0.480 322 V N 1.036 121.014 119.914 0.108 0.000 3.113 322 V HA 0.963 5.082 4.120 -0.001 0.000 0.316 322 V C -0.651 175.433 176.094 -0.017 0.000 1.125 322 V CA -0.794 61.470 62.300 -0.061 0.000 1.026 322 V CB 1.807 33.549 31.823 -0.134 0.000 1.080 322 V HN 0.580 nan 8.190 nan 0.000 0.444 323 V N 2.221 121.989 119.914 -0.244 0.000 2.623 323 V HA 0.623 4.742 4.120 -0.001 0.000 0.304 323 V C -1.612 174.293 176.094 -0.314 0.000 1.054 323 V CA -0.408 61.779 62.300 -0.187 0.000 0.882 323 V CB 1.811 33.567 31.823 -0.112 0.000 1.002 323 V HN 0.876 nan 8.190 nan 0.000 0.424 324 Y N 4.136 124.357 120.300 -0.133 0.000 2.320 324 Y HA 0.543 5.092 4.550 -0.001 0.000 0.334 324 Y C 0.676 176.575 175.900 -0.002 0.000 1.055 324 Y CA -0.323 57.652 58.100 -0.208 0.000 1.143 324 Y CB 1.353 39.584 38.460 -0.381 0.000 1.193 324 Y HN 0.571 nan 8.280 nan 0.000 0.477 325 E N 3.141 123.374 120.200 0.055 0.000 2.156 325 E HA 0.280 4.629 4.350 -0.001 0.000 0.279 325 E C -1.630 174.918 176.600 -0.086 0.000 0.965 325 E CA -0.769 55.676 56.400 0.075 0.000 0.789 325 E CB 1.141 30.900 29.700 0.097 0.000 1.098 325 E HN 0.489 nan 8.360 nan 0.000 0.397 326 Y N 2.466 122.730 120.300 -0.060 0.000 2.328 326 Y HA 0.278 4.827 4.550 -0.001 0.000 0.333 326 Y C -2.239 173.598 175.900 -0.105 0.000 0.958 326 Y CA -3.004 55.068 58.100 -0.047 0.000 1.167 326 Y CB 1.148 39.595 38.460 -0.021 0.000 1.151 326 Y HN 0.390 nan 8.280 nan 0.000 0.470 327 P HA 0.174 nan 4.420 nan 0.000 0.268 327 P C -0.428 176.883 177.300 0.017 0.000 1.205 327 P CA -0.030 63.042 63.100 -0.047 0.000 0.771 327 P CB 0.718 32.345 31.700 -0.122 0.000 0.858 328 R N 1.748 122.264 120.500 0.026 0.000 2.651 328 R HA 0.517 4.856 4.340 -0.001 0.000 0.278 328 R C 0.530 176.869 176.300 0.064 0.000 1.010 328 R CA -0.854 55.275 56.100 0.049 0.000 0.896 328 R CB 1.872 32.205 30.300 0.054 0.000 1.211 328 R HN 0.390 nan 8.270 nan 0.000 0.456 329 A N 1.265 124.124 122.820 0.065 0.000 2.021 329 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 329 A C 0.251 177.887 177.584 0.086 0.000 1.163 329 A CA 1.060 53.146 52.037 0.082 0.000 0.676 329 A CB 0.212 19.256 19.000 0.074 0.000 0.818 329 A HN 0.460 nan 8.150 nan 0.000 0.453 330 E N -0.946 119.294 120.200 0.066 0.000 2.227 330 E HA 0.576 4.926 4.350 -0.001 0.000 0.268 330 E C 0.042 176.672 176.600 0.050 0.000 0.907 330 E CA 0.232 56.666 56.400 0.056 0.000 0.786 330 E CB 1.596 31.320 29.700 0.040 0.000 1.191 330 E HN 0.606 nan 8.360 nan 0.000 0.411 331 G N 2.003 110.824 108.800 0.035 0.000 2.347 331 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.341 331 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.341 331 G C -1.351 173.518 174.900 -0.052 0.000 1.287 331 G CA -1.064 44.046 45.100 0.017 0.000 0.984 331 G HN 0.386 nan 8.290 nan 0.000 0.526 332 D N 1.444 121.766 120.400 -0.129 0.000 2.478 332 D HA 0.387 5.026 4.640 -0.001 0.000 0.234 332 D C -1.999 173.984 176.300 -0.528 0.000 1.154 332 D CA 0.077 53.888 54.000 -0.315 0.000 0.874 332 D CB 0.621 41.193 40.800 -0.380 0.000 1.198 332 D HN 0.197 nan 8.370 nan 0.000 0.455 333 P HA 0.113 nan 4.420 nan 0.000 0.276 333 P C -0.445 176.593 177.300 -0.436 0.000 1.243 333 P CA 0.230 63.113 63.100 -0.362 0.000 0.768 333 P CB 0.232 31.564 31.700 -0.612 0.000 0.856 334 Y N 0.869 121.205 120.300 0.059 0.000 2.652 334 Y HA 0.249 4.798 4.550 -0.001 0.000 0.275 334 Y C 0.268 176.033 175.900 -0.225 0.000 1.133 334 Y CA -0.107 57.939 58.100 -0.089 0.000 1.246 334 Y CB 0.454 38.852 38.460 -0.103 0.000 1.334 334 Y HN 0.205 nan 8.280 nan 0.000 0.493 335 Y N 1.391 121.820 120.300 0.215 0.000 2.331 335 Y HA 0.423 4.972 4.550 -0.001 0.000 0.334 335 Y C -2.635 173.335 175.900 0.117 0.000 0.960 335 Y CA -3.279 54.849 58.100 0.045 0.000 1.130 335 Y CB 1.193 39.580 38.460 -0.121 0.000 1.164 335 Y HN -0.198 nan 8.280 nan 0.000 0.458 336 P HA 0.042 nan 4.420 nan 0.000 0.268 336 P C -0.739 176.483 177.300 -0.130 0.000 1.205 336 P CA -0.097 62.739 63.100 -0.440 0.000 0.771 336 P CB 0.781 31.928 31.700 -0.921 0.000 0.858 337 V N 5.703 125.567 119.914 -0.084 0.000 2.270 337 V HA 0.208 4.328 4.120 -0.001 0.000 0.263 337 V C -2.094 173.953 176.094 -0.078 0.000 1.066 337 V CA -1.736 60.586 62.300 0.037 0.000 0.857 337 V CB 0.686 32.618 31.823 0.182 0.000 1.099 337 V HN 0.485 nan 8.190 nan 0.000 0.476 338 P HA 0.259 nan 4.420 nan 0.000 0.267 338 P C -0.288 176.950 177.300 -0.104 0.000 1.328 338 P CA 0.119 63.145 63.100 -0.122 0.000 0.990 338 P CB 0.067 31.691 31.700 -0.126 0.000 1.168 339 R N 2.869 123.357 120.500 -0.020 0.000 2.739 339 R HA 0.508 4.847 4.340 -0.001 0.000 0.271 339 R C -2.682 173.632 176.300 0.023 0.000 1.010 339 R CA -2.109 53.981 56.100 -0.017 0.000 0.897 339 R CB 0.052 30.338 30.300 -0.023 0.000 1.236 339 R HN -0.119 nan 8.270 nan 0.000 0.466 340 P HA -0.302 nan 4.420 nan 0.000 0.216 340 P C 0.791 178.111 177.300 0.033 0.000 1.157 340 P CA 2.069 65.181 63.100 0.021 0.000 0.880 340 P CB 0.094 31.798 31.700 0.008 0.000 0.791 341 E N -1.002 119.217 120.200 0.032 0.000 2.072 341 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 341 E C 1.618 178.248 176.600 0.051 0.000 0.985 341 E CA 1.098 57.519 56.400 0.035 0.000 0.801 341 E CB -1.072 28.649 29.700 0.034 0.000 0.750 341 E HN 0.171 nan 8.360 nan 0.000 0.452 342 N N 1.312 120.057 118.700 0.075 0.000 2.309 342 N HA -0.060 4.680 4.740 -0.001 0.000 0.182 342 N C 1.742 177.321 175.510 0.114 0.000 1.018 342 N CA 1.343 54.452 53.050 0.098 0.000 0.876 342 N CB -0.271 38.317 38.487 0.169 0.000 0.972 342 N HN 0.367 nan 8.380 nan 0.000 0.434 343 A N 1.241 124.140 122.820 0.132 0.000 1.930 343 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 343 A C 2.057 179.707 177.584 0.110 0.000 1.175 343 A CA 1.122 53.256 52.037 0.162 0.000 0.627 343 A CB -0.352 18.723 19.000 0.125 0.000 0.815 343 A HN 0.312 nan 8.150 nan 0.000 0.443 344 E N -0.265 119.964 120.200 0.048 0.000 2.077 344 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 344 E C 1.994 178.568 176.600 -0.044 0.000 0.989 344 E CA 1.074 57.469 56.400 -0.007 0.000 0.800 344 E CB -0.253 29.437 29.700 -0.018 0.000 0.746 344 E HN 0.597 nan 8.360 nan 0.000 0.452 345 L N 0.255 121.474 121.223 -0.006 0.000 2.027 345 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 345 L C 2.558 179.452 176.870 0.039 0.000 1.074 345 L CA 1.300 56.135 54.840 -0.008 0.000 0.745 345 L CB -0.271 41.832 42.059 0.073 0.000 0.898 345 L HN 0.214 nan 8.230 nan 0.000 0.433 346 Y N 1.193 121.452 120.300 -0.069 0.000 2.193 346 Y HA -0.347 4.202 4.550 -0.001 0.000 0.285 346 Y C 2.501 178.398 175.900 -0.005 0.000 1.166 346 Y CA 2.052 60.114 58.100 -0.063 0.000 1.181 346 Y CB -0.253 38.085 38.460 -0.204 0.000 0.976 346 Y HN 0.055 nan 8.280 nan 0.000 0.520 347 K N 1.056 121.330 120.400 -0.209 0.000 2.063 347 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 347 K C 1.907 178.286 176.600 -0.369 0.000 1.048 347 K CA 1.919 58.023 56.287 -0.305 0.000 0.928 347 K CB -0.229 32.179 32.500 -0.154 0.000 0.713 347 K HN 0.375 nan 8.250 nan 0.000 0.442 348 K N -0.896 119.262 120.400 -0.404 0.000 2.026 348 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 348 K C 2.376 178.693 176.600 -0.471 0.000 1.048 348 K CA 1.797 57.719 56.287 -0.608 0.000 0.929 348 K CB -0.497 31.315 32.500 -1.147 0.000 0.713 348 K HN 0.255 nan 8.250 nan 0.000 0.439 349 Y N 1.664 121.817 120.300 -0.244 0.000 2.224 349 Y HA -0.171 4.378 4.550 -0.001 0.000 0.289 349 Y C 2.620 178.295 175.900 -0.375 0.000 1.146 349 Y CA 1.180 59.175 58.100 -0.176 0.000 1.182 349 Y CB -0.067 38.422 38.460 0.049 0.000 0.983 349 Y HN 0.239 nan 8.280 nan 0.000 0.524 350 E N 0.273 120.206 120.200 -0.445 0.000 2.150 350 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 350 E C 2.263 178.658 176.600 -0.342 0.000 0.985 350 E CA 0.759 56.843 56.400 -0.526 0.000 0.814 350 E CB -0.093 29.117 29.700 -0.817 0.000 0.752 350 E HN 0.457 nan 8.360 nan 0.000 0.466 351 A N 1.131 123.765 122.820 -0.310 0.000 1.877 351 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 351 A C 2.176 179.627 177.584 -0.222 0.000 1.186 351 A CA 1.062 52.960 52.037 -0.231 0.000 0.620 351 A CB -0.643 18.225 19.000 -0.220 0.000 0.822 351 A HN 0.282 nan 8.150 nan 0.000 0.443 352 L N -0.738 120.296 121.223 -0.316 0.000 2.083 352 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 352 L C 3.074 179.815 176.870 -0.215 0.000 1.083 352 L CA 1.043 55.651 54.840 -0.387 0.000 0.752 352 L CB -0.668 40.814 42.059 -0.961 0.000 0.899 352 L HN 0.442 nan 8.230 nan 0.000 0.433 353 A N -0.029 122.631 122.820 -0.267 0.000 1.902 353 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 353 A C 1.932 179.402 177.584 -0.190 0.000 1.181 353 A CA 1.934 53.751 52.037 -0.366 0.000 0.623 353 A CB -0.449 17.913 19.000 -1.064 0.000 0.818 353 A HN 0.388 nan 8.150 nan 0.000 0.443 354 D N -0.136 120.175 120.400 -0.148 0.000 2.277 354 D HA 0.074 4.713 4.640 -0.001 0.000 0.208 354 D C 2.092 178.400 176.300 0.014 0.000 0.962 354 D CA 1.099 55.073 54.000 -0.043 0.000 0.865 354 D CB -0.169 40.600 40.800 -0.052 0.000 0.939 354 D HN 0.456 nan 8.370 nan 0.000 0.510 355 A N 1.438 124.261 122.820 0.004 0.000 1.897 355 A HA 0.153 4.472 4.320 -0.001 0.000 0.215 355 A C 1.540 179.190 177.584 0.110 0.000 1.181 355 A CA 0.823 52.885 52.037 0.042 0.000 0.620 355 A CB -0.528 18.482 19.000 0.017 0.000 0.821 355 A HN 0.196 nan 8.150 nan 0.000 0.443 356 A N 0.019 122.945 122.820 0.178 0.000 2.563 356 A HA 0.128 4.447 4.320 -0.001 0.000 0.256 356 A C 1.002 178.715 177.584 0.215 0.000 1.056 356 A CA 0.648 52.848 52.037 0.271 0.000 0.775 356 A CB -0.114 19.154 19.000 0.447 0.000 0.973 356 A HN 0.667 nan 8.150 nan 0.000 0.516 357 Q N 1.306 121.214 119.800 0.179 0.000 1.969 357 Q HA -0.115 4.224 4.340 -0.001 0.000 0.198 357 Q C 0.137 176.247 176.000 0.184 0.000 0.978 357 Q CA 1.648 57.543 55.803 0.153 0.000 0.830 357 Q CB 0.110 28.918 28.738 0.117 0.000 0.896 357 Q HN 0.844 nan 8.270 nan 0.000 0.431 358 D N 0.039 120.523 120.400 0.141 0.000 2.587 358 D HA 0.138 4.777 4.640 -0.001 0.000 0.233 358 D C -1.038 175.088 176.300 -0.291 0.000 1.213 358 D CA 0.144 54.192 54.000 0.080 0.000 0.827 358 D CB 0.899 41.746 40.800 0.078 0.000 1.006 358 D HN -0.031 nan 8.370 nan 0.000 0.490 359 V N 0.699 120.580 119.914 -0.054 0.000 2.483 359 V HA 0.288 4.407 4.120 -0.001 0.000 0.297 359 V C 0.228 176.410 176.094 0.145 0.000 1.027 359 V CA -0.579 61.661 62.300 -0.101 0.000 0.855 359 V CB 2.173 33.986 31.823 -0.018 0.000 0.995 359 V HN -0.093 nan 8.190 nan 0.000 0.424 360 T N 5.634 120.257 114.554 0.114 0.000 2.758 360 T HA 0.634 4.983 4.350 -0.001 0.000 0.285 360 T C -0.587 174.225 174.700 0.187 0.000 0.981 360 T CA -0.102 62.183 62.100 0.308 0.000 0.965 360 T CB 0.430 69.522 68.868 0.374 0.000 0.927 360 T HN 0.272 nan 8.240 nan 0.000 0.448 361 F N 2.611 122.603 119.950 0.071 0.000 2.394 361 F HA 0.691 5.218 4.527 -0.001 0.000 0.340 361 F C 0.388 176.245 175.800 0.095 0.000 1.105 361 F CA -0.956 57.089 58.000 0.074 0.000 1.124 361 F CB 1.229 40.292 39.000 0.105 0.000 1.145 361 F HN 0.231 nan 8.300 nan 0.000 0.505 362 V N 2.039 122.068 119.914 0.192 0.000 3.077 362 V HA 0.877 4.996 4.120 -0.001 0.000 0.299 362 V C -0.466 175.695 176.094 0.112 0.000 1.276 362 V CA 0.295 62.690 62.300 0.158 0.000 0.993 362 V CB 1.476 33.365 31.823 0.110 0.000 1.076 362 V HN 1.300 nan 8.190 nan 0.000 0.434 363 G N 4.679 113.578 108.800 0.166 0.000 2.462 363 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.685 363 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.685 363 G C 0.151 175.197 174.900 0.244 0.000 1.295 363 G CA 0.281 45.482 45.100 0.168 0.000 0.941 363 G HN 1.141 nan 8.290 nan 0.000 0.554 364 R N -0.600 120.041 120.500 0.235 0.000 2.080 364 R HA 0.016 4.355 4.340 -0.001 0.000 0.236 364 R C 2.565 178.968 176.300 0.172 0.000 1.137 364 R CA 2.153 58.390 56.100 0.228 0.000 0.943 364 R CB -0.393 30.027 30.300 0.199 0.000 0.846 364 R HN 0.520 nan 8.270 nan 0.000 0.431 365 L N -0.437 120.868 121.223 0.137 0.000 2.179 365 L HA 0.035 4.374 4.340 -0.001 0.000 0.208 365 L C 2.614 179.638 176.870 0.258 0.000 1.096 365 L CA 0.866 55.811 54.840 0.175 0.000 0.779 365 L CB -0.360 41.671 42.059 -0.047 0.000 0.922 365 L HN 0.257 nan 8.230 nan 0.000 0.443 366 A N 0.043 122.968 122.820 0.175 0.000 1.968 366 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 366 A C 2.206 180.052 177.584 0.437 0.000 1.169 366 A CA 1.974 54.181 52.037 0.284 0.000 0.638 366 A CB -0.629 18.451 19.000 0.133 0.000 0.812 366 A HN 0.465 nan 8.150 nan 0.000 0.446 367 T N -7.226 107.527 114.554 0.331 0.000 3.085 367 T HA 0.219 4.568 4.350 -0.001 0.000 0.264 367 T C 0.233 174.944 174.700 0.019 0.000 1.019 367 T CA 0.139 62.424 62.100 0.308 0.000 0.910 367 T CB -0.392 68.656 68.868 0.301 0.000 1.059 367 T HN 0.677 nan 8.240 nan 0.000 0.542 368 Y N 2.149 122.369 120.300 -0.133 0.000 3.001 368 Y HA -0.249 4.300 4.550 -0.001 0.000 0.187 368 Y C -0.331 175.384 175.900 -0.308 0.000 1.462 368 Y CA 0.001 57.916 58.100 -0.308 0.000 0.936 368 Y CB -1.730 36.241 38.460 -0.816 0.000 1.337 368 Y HN 0.485 nan 8.280 nan 0.000 0.428 369 R N 1.356 121.693 120.500 -0.272 0.000 2.673 369 R HA 0.301 4.640 4.340 -0.001 0.000 0.281 369 R C -1.179 174.970 176.300 -0.252 0.000 0.991 369 R CA -1.186 54.670 56.100 -0.406 0.000 0.896 369 R CB 1.083 30.910 30.300 -0.788 0.000 1.201 369 R HN 0.128 nan 8.270 nan 0.000 0.457 370 Y N 3.453 123.586 120.300 -0.279 0.000 2.532 370 Y HA 0.123 4.672 4.550 -0.001 0.000 0.337 370 Y C -1.042 174.875 175.900 0.028 0.000 1.274 370 Y CA -0.535 57.546 58.100 -0.032 0.000 1.817 370 Y CB -0.409 38.092 38.460 0.068 0.000 1.769 370 Y HN 0.368 nan 8.280 nan 0.000 0.447 371 Y N 2.160 122.656 120.300 0.326 0.000 2.361 371 Y HA 0.304 4.853 4.550 -0.001 0.000 0.332 371 Y C 0.571 176.576 175.900 0.175 0.000 1.101 371 Y CA -1.458 56.756 58.100 0.189 0.000 1.137 371 Y CB 0.847 39.382 38.460 0.125 0.000 1.207 371 Y HN 0.352 nan 8.280 nan 0.000 0.463 372 N N 2.165 121.034 118.700 0.282 0.000 2.434 372 N HA 0.226 4.965 4.740 -0.001 0.000 0.266 372 N C 1.160 176.656 175.510 -0.023 0.000 1.223 372 N CA -0.254 52.855 53.050 0.100 0.000 0.972 372 N CB 0.676 39.136 38.487 -0.045 0.000 1.207 372 N HN 0.677 nan 8.380 nan 0.000 0.525 373 M N 0.316 119.860 119.600 -0.093 0.000 2.073 373 M HA -0.216 4.263 4.480 -0.001 0.000 0.258 373 M C 1.464 177.570 176.300 -0.323 0.000 1.070 373 M CA 1.675 56.823 55.300 -0.253 0.000 1.103 373 M CB -0.415 32.058 32.600 -0.213 0.000 1.321 373 M HN 0.586 nan 8.290 nan 0.000 0.405 374 D N 0.000 120.213 120.400 -0.312 0.000 2.221 374 D HA -0.219 4.420 4.640 -0.001 0.000 0.204 374 D C 1.647 177.830 176.300 -0.195 0.000 0.982 374 D CA 1.458 55.329 54.000 -0.215 0.000 0.857 374 D CB -0.564 39.994 40.800 -0.403 0.000 0.934 374 D HN 0.546 nan 8.370 nan 0.000 0.475 375 Q N 0.215 119.871 119.800 -0.239 0.000 2.083 375 Q HA -0.041 4.298 4.340 -0.001 0.000 0.198 375 Q C 2.681 178.427 176.000 -0.424 0.000 0.969 375 Q CA 0.999 56.609 55.803 -0.322 0.000 0.838 375 Q CB 0.112 28.646 28.738 -0.340 0.000 0.900 375 Q HN 0.209 nan 8.270 nan 0.000 0.436 376 V N 0.460 120.185 119.914 -0.314 0.000 2.358 376 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 376 V C 2.263 178.295 176.094 -0.103 0.000 1.047 376 V CA 1.301 63.487 62.300 -0.190 0.000 1.035 376 V CB -0.400 31.424 31.823 0.002 0.000 0.658 376 V HN 0.173 nan 8.190 nan 0.000 0.452 377 V N 0.475 120.328 119.914 -0.102 0.000 2.343 377 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 377 V C 2.691 178.743 176.094 -0.070 0.000 1.051 377 V CA 2.071 64.351 62.300 -0.034 0.000 1.036 377 V CB -1.154 30.672 31.823 0.007 0.000 0.654 377 V HN 0.564 nan 8.190 nan 0.000 0.451 378 A N -1.071 121.692 122.820 -0.095 0.000 1.930 378 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 378 A C 2.258 179.793 177.584 -0.082 0.000 1.175 378 A CA 1.852 53.837 52.037 -0.086 0.000 0.627 378 A CB -0.485 18.463 19.000 -0.086 0.000 0.815 378 A HN 0.579 nan 8.150 nan 0.000 0.443 379 Q N -0.608 119.122 119.800 -0.117 0.000 2.084 379 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 379 Q C 2.223 178.217 176.000 -0.010 0.000 0.978 379 Q CA 1.509 57.268 55.803 -0.072 0.000 0.844 379 Q CB -0.275 28.392 28.738 -0.119 0.000 0.898 379 Q HN 0.628 nan 8.270 nan 0.000 0.426 380 A N 0.485 123.296 122.820 -0.014 0.000 1.929 380 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 380 A C 2.009 179.596 177.584 0.005 0.000 1.176 380 A CA 0.753 52.796 52.037 0.009 0.000 0.628 380 A CB -0.567 18.437 19.000 0.007 0.000 0.816 380 A HN 0.415 nan 8.150 nan 0.000 0.444 381 L N -0.831 120.357 121.223 -0.058 0.000 2.131 381 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 381 L C 2.969 179.868 176.870 0.048 0.000 1.092 381 L CA 1.020 55.824 54.840 -0.060 0.000 0.759 381 L CB -0.406 41.558 42.059 -0.159 0.000 0.903 381 L HN 0.471 nan 8.230 nan 0.000 0.435 382 A N -0.938 121.898 122.820 0.027 0.000 1.935 382 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 382 A C 2.319 179.935 177.584 0.053 0.000 1.178 382 A CA 1.637 53.695 52.037 0.035 0.000 0.640 382 A CB -0.629 18.384 19.000 0.021 0.000 0.825 382 A HN 0.289 nan 8.150 nan 0.000 0.447 383 T N -0.412 114.185 114.554 0.072 0.000 2.788 383 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 383 T C 1.573 176.335 174.700 0.102 0.000 1.044 383 T CA 1.646 63.799 62.100 0.088 0.000 1.139 383 T CB -0.396 68.533 68.868 0.102 0.000 0.867 383 T HN 0.482 nan 8.240 nan 0.000 0.454 384 F N 2.435 122.364 119.950 -0.034 0.000 2.134 384 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 384 F C 2.273 178.057 175.800 -0.027 0.000 1.097 384 F CA 1.193 59.164 58.000 -0.049 0.000 1.264 384 F CB -0.284 38.672 39.000 -0.074 0.000 1.001 384 F HN -0.026 nan 8.300 nan 0.000 0.479 385 R N -0.143 120.253 120.500 -0.173 0.000 2.081 385 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 385 R C 2.405 178.593 176.300 -0.186 0.000 1.131 385 R CA 1.668 57.622 56.100 -0.243 0.000 0.960 385 R CB -0.568 29.683 30.300 -0.082 0.000 0.856 385 R HN 0.224 nan 8.270 nan 0.000 0.436 386 R N 0.437 120.885 120.500 -0.086 0.000 2.105 386 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 386 R C 1.788 178.050 176.300 -0.064 0.000 1.135 386 R CA 1.148 57.221 56.100 -0.045 0.000 0.967 386 R CB -0.127 30.180 30.300 0.011 0.000 0.861 386 R HN 0.067 nan 8.270 nan 0.000 0.442 387 L N 0.480 121.646 121.223 -0.095 0.000 2.217 387 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 387 L C 1.802 178.596 176.870 -0.127 0.000 1.107 387 L CA 1.638 56.431 54.840 -0.079 0.000 0.783 387 L CB -0.311 41.731 42.059 -0.028 0.000 0.919 387 L HN 0.206 nan 8.230 nan 0.000 0.442 388 Q N -0.649 119.000 119.800 -0.251 0.000 2.356 388 Q HA 0.270 4.609 4.340 -0.001 0.000 0.205 388 Q C 1.054 176.970 176.000 -0.140 0.000 0.901 388 Q CA 0.574 56.240 55.803 -0.229 0.000 0.938 388 Q CB 0.468 28.962 28.738 -0.406 0.000 1.081 388 Q HN 0.411 nan 8.270 nan 0.000 0.517 389 G N 0.000 108.730 108.800 -0.116 0.000 5.446 389 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 389 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 389 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925