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 2wzq_1_A DATA FIRST_RESID 20 DATA SEQUENCE EGVYRIMQXX XXGKTQVGVG IHMEGVFHTM WHVTRGSVIC HXXGRLEPSW DATA SEQUENCE ADVRNDMISY GGGWRLGDKW DXXXDVQVLA IEPGKNPKHV QTKPGLFKTX DATA SEQUENCE XXEIGAVTLD FKPGTSGSPI INKKGKVIGL YGNGXXXXXX XYVSAITQAE DATA SEQUENCE RIGEGPDYEV DEDIFRKKRL TIMDLHPGAG KTKRILPSIV REALKRRLRT DATA SEQUENCE LILAPTRVVA AEMEEALRGL PIRYQTPAVK SDHTGREIVD LMCHATFTTR DATA SEQUENCE LLSSTRVPNY NLIVMDEAHF TDPCSVAARG YISTRVEMGE AAAIFMTATP DATA SEQUENCE PGSTDPFPQS NSPIEDIERE IPERSWNTGF DWITDYQGKT VWFVPSIKAG DATA SEQUENCE NDIANCLRKS GKRVIQLSRK TFDTEYPKTK LTDWDFVVTT DISEMGANFR DATA SEQUENCE AGRVIDPRRC LKPVILTDGP ERVILAGPIP VTPASAAQRR GRIGRNPAQE DATA SEQUENCE DDQYVFSGDP LKNDEDHAHW TEAKMLLDNI YTPEGIIPTL FGPEREKTQA DATA SEQUENCE IDGEFRLRGE QRKTFVELMR RGDLPVWLSY KVASAGISYK DREWCFTGER DATA SEQUENCE NNQILEENME VEIWTREGEK KKLRPKWLDA RVYADPMALK DFKEFASGRK 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.761 176.600 0.268 0.000 1.382 20 E CA 0.000 56.556 56.400 0.259 0.000 0.976 20 E CB 0.000 29.811 29.700 0.185 0.000 0.812 21 G N -0.707 108.263 108.800 0.283 0.000 2.348 21 G HA2 -0.012 4.088 3.960 0.234 0.000 0.199 21 G HA3 -0.012 4.088 3.960 0.234 0.000 0.199 21 G C -1.275 173.797 174.900 0.285 0.000 1.235 21 G CA -0.343 44.878 45.100 0.202 0.000 1.264 21 G HN 0.673 nan 8.290 nan 0.000 0.543 22 V N 0.831 120.856 119.914 0.186 0.000 2.686 22 V HA 0.755 5.015 4.120 0.234 0.000 0.306 22 V C -1.239 174.944 176.094 0.149 0.000 1.065 22 V CA -0.686 61.753 62.300 0.231 0.000 0.894 22 V CB 1.610 33.488 31.823 0.092 0.000 1.004 22 V HN 0.734 nan 8.190 nan 0.000 0.424 23 Y N 2.301 122.691 120.300 0.150 0.000 2.536 23 Y HA 0.655 5.345 4.550 0.233 0.000 0.347 23 Y C 0.447 176.413 175.900 0.111 0.000 1.000 23 Y CA -1.213 56.953 58.100 0.111 0.000 1.051 23 Y CB 1.891 40.406 38.460 0.090 0.000 1.259 23 Y HN 0.467 nan 8.280 nan 0.000 0.468 24 R N 2.551 123.168 120.500 0.195 0.000 2.254 24 R HA 0.432 4.912 4.340 0.234 0.000 0.318 24 R C -0.769 175.614 176.300 0.139 0.000 1.031 24 R CA -0.530 55.649 56.100 0.131 0.000 0.905 24 R CB 0.738 31.076 30.300 0.063 0.000 1.050 24 R HN 0.527 nan 8.270 nan 0.000 0.456 25 I N 4.921 125.570 120.570 0.131 0.000 2.352 25 I HA 0.025 4.336 4.170 0.234 0.000 0.303 25 I C 0.210 176.353 176.117 0.044 0.000 1.194 25 I CA 0.422 61.776 61.300 0.091 0.000 1.518 25 I CB -0.369 37.685 38.000 0.089 0.000 1.489 25 I HN 0.482 nan 8.210 nan 0.000 0.702 26 M N 5.047 124.665 119.600 0.030 0.000 2.211 26 M HA 0.265 4.885 4.480 0.234 0.000 0.356 26 M C 0.078 176.378 176.300 -0.001 0.000 1.216 26 M CA 0.276 55.584 55.300 0.014 0.000 1.134 26 M CB 1.439 34.045 32.600 0.011 0.000 1.564 26 M HN 0.540 nan 8.290 nan 0.000 0.463 33 K N 0.191 120.591 120.400 0.001 0.000 2.610 33 K HA 0.870 5.330 4.320 0.234 0.000 0.274 33 K C 0.123 176.725 176.600 0.003 0.000 1.049 33 K CA 0.057 56.345 56.287 0.002 0.000 0.945 33 K CB 0.835 33.334 32.500 -0.001 0.000 1.313 33 K HN 1.820 nan 8.250 nan 0.000 0.463 34 T N -2.308 112.251 114.554 0.008 0.000 2.780 34 T HA 0.484 4.975 4.350 0.234 0.000 0.263 34 T C 0.218 174.927 174.700 0.015 0.000 0.993 34 T CA -0.481 61.625 62.100 0.011 0.000 1.010 34 T CB 0.774 69.650 68.868 0.013 0.000 1.642 34 T HN 0.626 nan 8.240 nan 0.000 0.587 35 Q N 0.465 120.278 119.800 0.021 0.000 2.296 35 Q HA 0.300 4.780 4.340 0.234 0.000 0.263 35 Q C 0.261 176.282 176.000 0.036 0.000 1.026 35 Q CA -0.340 55.480 55.803 0.028 0.000 0.912 35 Q CB 0.916 29.672 28.738 0.031 0.000 1.198 35 Q HN 0.569 nan 8.270 nan 0.000 0.407 36 V N 3.267 123.200 119.914 0.033 0.000 2.825 36 V HA 0.264 4.525 4.120 0.234 0.000 0.246 36 V C 0.828 176.949 176.094 0.045 0.000 1.068 36 V CA 1.262 63.582 62.300 0.034 0.000 1.088 36 V CB 0.560 32.389 31.823 0.009 0.000 0.733 36 V HN 0.897 nan 8.190 nan 0.000 0.468 37 G N -1.240 107.585 108.800 0.043 0.000 2.489 37 G HA2 0.512 4.613 3.960 0.234 0.000 0.305 37 G HA3 0.512 4.613 3.960 0.234 0.000 0.305 37 G C -2.094 172.848 174.900 0.070 0.000 1.311 37 G CA -0.249 44.882 45.100 0.052 0.000 0.813 37 G HN -0.135 nan 8.290 nan 0.000 0.480 38 V N -0.462 119.499 119.914 0.078 0.000 2.823 38 V HA 0.919 5.180 4.120 0.234 0.000 0.312 38 V C 0.594 176.731 176.094 0.073 0.000 1.072 38 V CA 0.250 62.608 62.300 0.097 0.000 0.937 38 V CB 1.900 33.765 31.823 0.071 0.000 1.013 38 V HN 1.454 nan 8.190 nan 0.000 0.430 39 G N 3.078 111.943 108.800 0.109 0.000 2.574 39 G HA2 0.748 4.848 3.960 0.234 0.000 0.299 39 G HA3 0.748 4.848 3.960 0.234 0.000 0.299 39 G C -1.540 173.334 174.900 -0.043 0.000 1.298 39 G CA -0.611 44.369 45.100 -0.199 0.000 0.952 39 G HN 0.404 nan 8.290 nan 0.000 0.477 40 I N 0.387 120.812 120.570 -0.242 0.000 2.404 40 I HA 0.346 4.656 4.170 0.234 0.000 0.293 40 I C -0.860 175.384 176.117 0.212 0.000 0.992 40 I CA -1.160 60.182 61.300 0.070 0.000 1.149 40 I CB 1.451 39.445 38.000 -0.009 0.000 1.315 40 I HN 0.561 nan 8.210 nan 0.000 0.446 41 H N 6.710 125.983 119.070 0.337 0.000 2.581 41 H HA 0.581 5.276 4.556 0.232 0.000 0.308 41 H C -0.979 174.461 175.328 0.186 0.000 1.040 41 H CA -0.275 55.943 56.048 0.282 0.000 1.231 41 H CB 0.887 30.741 29.762 0.153 0.000 1.396 41 H HN 0.364 nan 8.280 nan 0.000 0.467 42 M N 3.664 123.236 119.600 -0.047 0.000 2.263 42 M HA 0.171 4.791 4.480 0.234 0.000 0.295 42 M C 0.332 176.576 176.300 -0.092 0.000 1.028 42 M CA -0.194 55.098 55.300 -0.014 0.000 0.921 42 M CB 1.374 33.966 32.600 -0.012 0.000 1.601 42 M HN 1.002 nan 8.290 nan 0.000 0.440 43 E N 1.725 121.886 120.200 -0.065 0.000 3.673 43 E HA -0.250 4.240 4.350 0.234 0.000 0.309 43 E C 0.764 177.315 176.600 -0.082 0.000 0.819 43 E CA 1.218 57.589 56.400 -0.048 0.000 1.111 43 E CB -0.758 28.924 29.700 -0.030 0.000 1.561 43 E HN 1.237 nan 8.360 nan 0.000 0.450 44 G N -1.877 106.800 108.800 -0.205 0.000 2.255 44 G HA2 -0.201 3.899 3.960 0.234 0.000 0.196 44 G HA3 -0.201 3.899 3.960 0.234 0.000 0.196 44 G C 0.052 174.730 174.900 -0.370 0.000 0.998 44 G CA -0.070 44.932 45.100 -0.162 0.000 0.656 44 G HN 0.396 nan 8.290 nan 0.000 0.490 45 V N 1.248 120.835 119.914 -0.545 0.000 2.581 45 V HA 0.757 5.017 4.120 0.234 0.000 0.303 45 V C -0.463 175.203 176.094 -0.713 0.000 1.041 45 V CA -0.878 61.139 62.300 -0.471 0.000 0.907 45 V CB 1.808 33.415 31.823 -0.360 0.000 0.994 45 V HN 0.301 nan 8.190 nan 0.000 0.442 46 F N 3.918 123.578 119.950 -0.483 0.000 2.411 46 F HA 0.641 5.317 4.527 0.249 0.000 0.352 46 F C -0.030 175.535 175.800 -0.392 0.000 1.123 46 F CA -0.501 57.332 58.000 -0.279 0.000 1.044 46 F CB 0.643 39.672 39.000 0.049 0.000 1.135 46 F HN 0.591 nan 8.300 nan 0.000 0.461 47 H N 2.425 121.053 119.070 -0.737 0.000 2.469 47 H HA 0.701 5.392 4.556 0.225 0.000 0.342 47 H C -0.088 174.869 175.328 -0.620 0.000 1.115 47 H CA -0.809 54.784 56.048 -0.760 0.000 1.204 47 H CB 1.964 30.926 29.762 -1.334 0.000 1.492 47 H HN 0.617 nan 8.280 nan 0.000 0.499 48 T N 1.479 116.026 114.554 -0.012 0.000 2.733 48 T HA 0.262 4.752 4.350 0.234 0.000 0.312 48 T C -1.031 173.850 174.700 0.302 0.000 1.590 48 T CA -1.012 61.135 62.100 0.079 0.000 1.005 48 T CB 0.640 69.457 68.868 -0.085 0.000 1.528 48 T HN 0.385 nan 8.240 nan 0.000 0.496 49 M N 2.410 122.134 119.600 0.207 0.000 2.248 49 M HA 0.133 4.754 4.480 0.234 0.000 0.337 49 M C 1.397 177.801 176.300 0.175 0.000 1.121 49 M CA -0.366 55.068 55.300 0.225 0.000 1.155 49 M CB 0.061 32.778 32.600 0.196 0.000 1.514 49 M HN 0.845 nan 8.290 nan 0.000 0.452 50 W N 4.460 125.813 121.300 0.089 0.000 2.381 50 W HA -0.201 4.485 4.660 0.043 0.000 0.301 50 W C 2.102 178.644 176.519 0.039 0.000 1.205 50 W CA 2.293 59.669 57.345 0.051 0.000 1.285 50 W CB -0.406 29.065 29.460 0.018 0.000 1.133 50 W HN 0.887 nan 8.180 nan 0.000 0.521 51 H N -0.015 119.102 119.070 0.078 0.000 2.489 51 H HA -0.124 4.524 4.556 0.154 0.000 0.293 51 H C 1.993 177.269 175.328 -0.088 0.000 1.066 51 H CA 1.668 57.705 56.048 -0.019 0.000 1.305 51 H CB -0.964 28.845 29.762 0.079 0.000 1.386 51 H HN 0.077 nan 8.280 nan 0.000 0.551 52 V N 1.811 121.312 119.914 -0.688 0.000 2.255 52 V HA -0.217 4.043 4.120 0.234 0.000 0.243 52 V C 2.999 178.950 176.094 -0.239 0.000 1.038 52 V CA 2.578 64.599 62.300 -0.465 0.000 1.008 52 V CB -0.787 30.815 31.823 -0.368 0.000 0.645 52 V HN 0.713 nan 8.190 nan 0.000 0.449 53 T N -2.589 111.825 114.554 -0.234 0.000 3.043 53 T HA -0.044 4.446 4.350 0.234 0.000 0.263 53 T C 1.475 175.984 174.700 -0.318 0.000 1.094 53 T CA 0.737 62.729 62.100 -0.179 0.000 1.127 53 T CB -0.146 68.711 68.868 -0.018 0.000 0.905 53 T HN 0.252 nan 8.240 nan 0.000 0.490 54 R N 0.593 120.745 120.500 -0.580 0.000 4.016 54 R HA -0.177 4.304 4.340 0.234 0.000 0.385 54 R C 1.158 176.992 176.300 -0.775 0.000 1.158 54 R CA 1.569 57.258 56.100 -0.685 0.000 1.117 54 R CB -1.769 28.366 30.300 -0.275 0.000 1.635 54 R HN 1.205 nan 8.270 nan 0.000 0.560 55 G N -3.145 105.159 108.800 -0.827 0.000 2.229 55 G HA2 -0.237 3.864 3.960 0.234 0.000 0.189 55 G HA3 -0.237 3.864 3.960 0.234 0.000 0.189 55 G C 0.261 175.096 174.900 -0.109 0.000 1.000 55 G CA 0.085 44.899 45.100 -0.476 0.000 0.663 55 G HN 0.520 nan 8.290 nan 0.000 0.493 56 S N -0.382 115.272 115.700 -0.075 0.000 2.612 56 S HA 0.538 5.148 4.470 0.234 0.000 0.253 56 S C 0.970 175.660 174.600 0.150 0.000 1.346 56 S CA 0.174 58.389 58.200 0.024 0.000 0.976 56 S CB 1.336 64.530 63.200 -0.009 0.000 0.949 56 S HN 1.555 nan 8.310 nan 0.000 0.584 57 V N -0.785 119.201 119.914 0.120 0.000 2.973 57 V HA 0.711 4.971 4.120 0.234 0.000 0.314 57 V C -0.357 175.744 176.094 0.011 0.000 1.066 57 V CA -0.813 61.579 62.300 0.153 0.000 1.021 57 V CB 0.490 32.379 31.823 0.109 0.000 1.076 57 V HN 0.714 nan 8.190 nan 0.000 0.462 58 I N 0.074 120.585 120.570 -0.099 0.000 2.957 58 I HA 0.675 4.985 4.170 0.234 0.000 0.310 58 I C -0.605 175.427 176.117 -0.142 0.000 1.063 58 I CA -0.433 60.755 61.300 -0.188 0.000 1.033 58 I CB 2.139 39.910 38.000 -0.382 0.000 1.230 58 I HN 0.630 nan 8.210 nan 0.000 0.447 59 C N 1.212 120.436 119.300 -0.127 0.000 2.634 59 C HA 0.764 5.364 4.460 0.234 0.000 0.313 59 C C -0.306 174.656 174.990 -0.048 0.000 1.198 59 C CA -0.227 58.746 59.018 -0.074 0.000 1.605 59 C CB 1.226 28.934 27.740 -0.053 0.000 2.196 59 C HN 0.909 nan 8.230 nan 0.000 0.486 64 R N 0.721 121.226 120.500 0.009 0.000 2.707 64 R HA 0.628 5.108 4.340 0.234 0.000 0.270 64 R C -0.935 175.365 176.300 0.001 0.000 1.083 64 R CA -0.222 55.882 56.100 0.006 0.000 1.182 64 R CB 0.946 31.263 30.300 0.028 0.000 1.084 64 R HN 0.292 nan 8.270 nan 0.000 0.528 65 L N 1.393 122.620 121.223 0.006 0.000 2.325 65 L HA 0.238 4.718 4.340 0.234 0.000 0.281 65 L C -0.439 176.602 176.870 0.284 0.000 1.004 65 L CA -0.858 54.018 54.840 0.060 0.000 0.823 65 L CB 1.895 43.873 42.059 -0.134 0.000 1.236 65 L HN 0.761 nan 8.230 nan 0.000 0.415 66 E N 6.738 127.103 120.200 0.274 0.000 2.217 66 E HA 0.196 4.686 4.350 0.234 0.000 0.279 66 E C -2.362 174.365 176.600 0.213 0.000 1.068 66 E CA -1.514 55.021 56.400 0.226 0.000 0.882 66 E CB 0.877 30.662 29.700 0.141 0.000 1.039 66 E HN 0.116 nan 8.360 nan 0.000 0.418 67 P HA 0.130 nan 4.420 nan 0.000 0.280 67 P C -0.638 176.607 177.300 -0.092 0.000 1.300 67 P CA -0.082 62.810 63.100 -0.347 0.000 0.785 67 P CB 1.616 33.184 31.700 -0.220 0.000 0.874 68 S N 1.648 117.318 115.700 -0.049 0.000 2.591 68 S HA 0.155 4.765 4.470 0.234 0.000 0.235 68 S C -0.126 174.587 174.600 0.187 0.000 1.074 68 S CA 0.179 58.437 58.200 0.096 0.000 0.925 68 S CB -0.044 63.235 63.200 0.132 0.000 0.818 68 S HN 0.557 nan 8.310 nan 0.000 0.535 69 W N 0.717 122.023 121.300 0.009 0.000 2.915 69 W HA 0.677 5.492 4.660 0.257 0.000 0.337 69 W C -1.823 174.741 176.519 0.076 0.000 1.102 69 W CA -0.693 56.680 57.345 0.048 0.000 1.224 69 W CB 1.386 30.896 29.460 0.084 0.000 1.416 69 W HN 0.069 nan 8.180 nan 0.000 0.503 70 A N 4.413 126.620 122.820 -1.021 0.000 2.480 70 A HA 0.335 4.795 4.320 0.234 0.000 0.289 70 A C -1.905 174.819 177.584 -1.433 0.000 1.044 70 A CA -0.617 50.747 52.037 -1.122 0.000 0.761 70 A CB 1.340 20.119 19.000 -0.368 0.000 1.289 70 A HN 0.514 nan 8.150 nan 0.000 0.401 71 D N 3.000 122.493 120.400 -1.511 0.000 2.365 71 D HA 0.356 5.136 4.640 0.234 0.000 0.237 71 D C 1.165 177.126 176.300 -0.565 0.000 1.190 71 D CA -0.027 53.515 54.000 -0.764 0.000 0.867 71 D CB 1.146 41.708 40.800 -0.396 0.000 1.050 71 D HN 0.165 nan 8.370 nan 0.000 0.491 72 V N 4.918 124.465 119.914 -0.611 0.000 2.255 72 V HA -0.176 4.084 4.120 0.234 0.000 0.243 72 V C 2.998 178.848 176.094 -0.407 0.000 1.038 72 V CA 2.273 64.135 62.300 -0.730 0.000 1.008 72 V CB -1.280 30.044 31.823 -0.831 0.000 0.645 72 V HN 0.632 nan 8.190 nan 0.000 0.449 73 R N 0.841 121.167 120.500 -0.289 0.000 2.096 73 R HA -0.220 4.260 4.340 0.234 0.000 0.240 73 R C 1.894 178.123 176.300 -0.118 0.000 1.139 73 R CA 2.247 58.245 56.100 -0.170 0.000 0.952 73 R CB -1.912 28.306 30.300 -0.138 0.000 0.854 73 R HN 0.734 nan 8.270 nan 0.000 0.436 74 N N 0.277 118.901 118.700 -0.126 0.000 2.550 74 N HA -0.073 4.807 4.740 0.234 0.000 0.186 74 N C -0.626 174.859 175.510 -0.042 0.000 1.110 74 N CA 0.795 53.796 53.050 -0.082 0.000 0.912 74 N CB -0.047 38.387 38.487 -0.088 0.000 0.968 74 N HN 0.576 nan 8.380 nan 0.000 0.448 75 D N 0.742 121.122 120.400 -0.033 0.000 3.437 75 D HA -0.155 4.625 4.640 0.234 0.000 0.243 75 D C -0.873 175.526 176.300 0.164 0.000 1.104 75 D CA 0.721 54.792 54.000 0.118 0.000 1.009 75 D CB -0.772 40.127 40.800 0.166 0.000 0.937 75 D HN 0.345 nan 8.370 nan 0.000 0.417 76 M N 0.579 120.274 119.600 0.159 0.000 2.569 76 M HA 0.521 5.141 4.480 0.234 0.000 0.287 76 M C -1.595 174.879 176.300 0.290 0.000 1.130 76 M CA -1.078 54.370 55.300 0.246 0.000 0.885 76 M CB 1.541 34.190 32.600 0.082 0.000 1.759 76 M HN 0.152 nan 8.290 nan 0.000 0.515 77 I N 1.094 121.979 120.570 0.526 0.000 2.828 77 I HA 0.764 5.074 4.170 0.234 0.000 0.302 77 I C -1.273 175.231 176.117 0.646 0.000 1.101 77 I CA -0.328 61.264 61.300 0.486 0.000 1.031 77 I CB 2.497 40.722 38.000 0.375 0.000 1.231 77 I HN 0.919 nan 8.210 nan 0.000 0.427 78 S N 4.473 120.484 115.700 0.519 0.000 2.500 78 S HA 0.617 5.228 4.470 0.234 0.000 0.301 78 S C -1.670 172.967 174.600 0.061 0.000 1.092 78 S CA -0.271 58.157 58.200 0.381 0.000 1.030 78 S CB 0.888 64.455 63.200 0.610 0.000 1.031 78 S HN 0.434 nan 8.310 nan 0.000 0.483 79 Y N 2.056 122.420 120.300 0.107 0.000 2.326 79 Y HA 0.551 5.237 4.550 0.226 0.000 0.331 79 Y C 1.153 177.099 175.900 0.078 0.000 0.962 79 Y CA 0.235 58.419 58.100 0.140 0.000 1.167 79 Y CB 1.846 40.447 38.460 0.235 0.000 1.148 79 Y HN 1.014 nan 8.280 nan 0.000 0.463 80 G N 1.377 110.289 108.800 0.187 0.000 2.176 80 G HA2 0.091 4.192 3.960 0.234 0.000 0.232 80 G HA3 0.091 4.192 3.960 0.234 0.000 0.232 80 G C 0.301 175.247 174.900 0.076 0.000 0.986 80 G CA -0.029 45.146 45.100 0.125 0.000 0.643 80 G HN 1.494 nan 8.290 nan 0.000 0.522 81 G N -1.583 107.261 108.800 0.074 0.000 2.455 81 G HA2 0.644 4.744 3.960 0.234 0.000 0.223 81 G HA3 0.644 4.744 3.960 0.234 0.000 0.223 81 G C 0.212 175.150 174.900 0.064 0.000 1.226 81 G CA 0.819 45.954 45.100 0.058 0.000 0.948 81 G HN 1.698 nan 8.290 nan 0.000 0.478 82 G N -1.333 107.473 108.800 0.010 0.000 2.521 82 G HA2 0.513 4.613 3.960 0.234 0.000 0.323 82 G HA3 0.513 4.613 3.960 0.234 0.000 0.323 82 G C -0.300 174.622 174.900 0.037 0.000 1.211 82 G CA -0.624 44.444 45.100 -0.054 0.000 0.979 82 G HN 0.553 nan 8.290 nan 0.000 0.490 83 W N -0.085 121.073 121.300 -0.236 0.000 2.123 83 W HA 0.482 5.288 4.660 0.244 0.000 0.351 83 W C 0.466 176.969 176.519 -0.027 0.000 1.292 83 W CA 0.484 57.809 57.345 -0.035 0.000 1.263 83 W CB 0.681 29.995 29.460 -0.243 0.000 1.165 83 W HN 0.705 nan 8.180 nan 0.000 0.590 84 R N 4.477 124.907 120.500 -0.116 0.000 2.628 84 R HA 0.700 5.180 4.340 0.234 0.000 0.288 84 R C -1.440 174.784 176.300 -0.126 0.000 0.980 84 R CA -0.625 55.415 56.100 -0.099 0.000 0.891 84 R CB 1.189 31.428 30.300 -0.100 0.000 1.188 84 R HN 0.669 nan 8.270 nan 0.000 0.450 85 L N -0.640 120.580 121.223 -0.006 0.000 2.376 85 L HA 1.000 5.480 4.340 0.234 0.000 0.258 85 L C 0.736 177.613 176.870 0.013 0.000 1.013 85 L CA -0.333 54.523 54.840 0.028 0.000 0.822 85 L CB 2.485 44.603 42.059 0.099 0.000 1.388 85 L HN 0.630 nan 8.230 nan 0.000 0.413 86 G N -0.156 108.656 108.800 0.021 0.000 2.556 86 G HA2 0.524 4.624 3.960 0.234 0.000 0.209 86 G HA3 0.524 4.624 3.960 0.234 0.000 0.209 86 G C -0.012 174.907 174.900 0.032 0.000 1.159 86 G CA 1.108 46.221 45.100 0.022 0.000 0.828 86 G HN 1.103 nan 8.290 nan 0.000 0.553 87 D N -1.264 119.164 120.400 0.047 0.000 2.992 87 D HA 0.648 5.428 4.640 0.234 0.000 0.349 87 D C -0.876 175.469 176.300 0.075 0.000 1.393 87 D CA -0.573 53.457 54.000 0.050 0.000 0.887 87 D CB 1.081 41.906 40.800 0.041 0.000 1.447 87 D HN 0.151 nan 8.370 nan 0.000 0.524 88 K N -1.438 119.009 120.400 0.078 0.000 2.316 88 K HA 0.571 5.031 4.320 0.234 0.000 0.234 88 K C -0.851 175.850 176.600 0.168 0.000 1.054 88 K CA -0.706 55.655 56.287 0.123 0.000 0.879 88 K CB 2.265 34.827 32.500 0.103 0.000 1.252 88 K HN 0.667 nan 8.250 nan 0.000 0.471 89 W N 1.886 123.203 121.300 0.028 0.000 1.975 89 W HA 0.031 4.834 4.660 0.237 0.000 0.359 89 W C -0.129 176.400 176.519 0.017 0.000 1.363 89 W CA 1.144 58.506 57.345 0.027 0.000 1.376 89 W CB 0.139 29.618 29.460 0.033 0.000 1.231 89 W HN 0.627 nan 8.180 nan 0.000 0.641 95 V N -2.106 117.909 119.914 0.168 0.000 3.078 95 V HA 0.726 4.986 4.120 0.234 0.000 0.311 95 V C -0.988 175.169 176.094 0.105 0.000 1.138 95 V CA -0.739 61.646 62.300 0.142 0.000 1.007 95 V CB 2.113 34.031 31.823 0.158 0.000 1.045 95 V HN -0.032 nan 8.190 nan 0.000 0.432 96 Q N 1.296 121.148 119.800 0.086 0.000 2.312 96 Q HA 0.715 5.195 4.340 0.234 0.000 0.263 96 Q C -1.335 174.663 176.000 -0.003 0.000 0.995 96 Q CA -0.861 54.976 55.803 0.058 0.000 0.853 96 Q CB 2.790 31.576 28.738 0.081 0.000 1.300 96 Q HN 0.724 nan 8.270 nan 0.000 0.448 97 V N 3.780 123.679 119.914 -0.026 0.000 2.275 97 V HA 0.099 4.359 4.120 0.234 0.000 0.272 97 V C -0.392 175.540 176.094 -0.270 0.000 1.028 97 V CA -0.522 61.715 62.300 -0.105 0.000 0.810 97 V CB 0.864 32.673 31.823 -0.024 0.000 1.043 97 V HN 0.587 nan 8.190 nan 0.000 0.453 98 L N 5.900 126.919 121.223 -0.339 0.000 2.505 98 L HA 0.431 4.912 4.340 0.234 0.000 0.275 98 L C 0.855 177.510 176.870 -0.359 0.000 1.264 98 L CA 0.351 54.930 54.840 -0.435 0.000 1.148 98 L CB -0.286 41.485 42.059 -0.479 0.000 1.377 98 L HN 0.608 nan 8.230 nan 0.000 0.442 99 A N 6.028 128.569 122.820 -0.465 0.000 2.354 99 A HA 0.504 4.964 4.320 0.234 0.000 0.281 99 A C 0.030 177.402 177.584 -0.354 0.000 1.174 99 A CA -0.485 51.178 52.037 -0.624 0.000 0.828 99 A CB -0.023 18.200 19.000 -1.296 0.000 1.099 99 A HN 0.542 nan 8.150 nan 0.000 0.516 100 I N 3.686 124.104 120.570 -0.254 0.000 2.317 100 I HA 0.154 4.465 4.170 0.234 0.000 0.286 100 I C 0.183 176.243 176.117 -0.095 0.000 1.119 100 I CA -0.151 61.071 61.300 -0.130 0.000 1.228 100 I CB -0.442 37.516 38.000 -0.069 0.000 1.476 100 I HN 0.609 nan 8.210 nan 0.000 0.514 101 E N 6.116 126.263 120.200 -0.089 0.000 2.384 101 E HA 0.162 4.652 4.350 0.234 0.000 0.266 101 E C -2.213 174.385 176.600 -0.003 0.000 1.012 101 E CA -1.474 54.908 56.400 -0.030 0.000 0.901 101 E CB 0.496 30.194 29.700 -0.004 0.000 0.967 101 E HN 0.239 nan 8.360 nan 0.000 0.435 102 P HA 0.126 nan 4.420 nan 0.000 0.282 102 P C 0.445 177.756 177.300 0.018 0.000 1.274 102 P CA 0.046 63.158 63.100 0.020 0.000 0.770 102 P CB 0.669 32.388 31.700 0.032 0.000 0.867 103 G N 1.937 110.744 108.800 0.012 0.000 2.160 103 G HA2 -0.268 3.832 3.960 0.234 0.000 0.251 103 G HA3 -0.268 3.832 3.960 0.234 0.000 0.251 103 G C 0.129 175.035 174.900 0.010 0.000 1.008 103 G CA 0.353 45.459 45.100 0.010 0.000 0.724 103 G HN 0.575 nan 8.290 nan 0.000 0.514 104 K N -1.462 118.942 120.400 0.006 0.000 1.998 104 K HA 0.558 5.018 4.320 0.234 0.000 0.250 104 K C -0.269 176.329 176.600 -0.004 0.000 0.935 104 K CA -0.878 55.412 56.287 0.005 0.000 0.795 104 K CB 0.922 33.429 32.500 0.012 0.000 1.581 104 K HN 0.132 nan 8.250 nan 0.000 0.493 105 N N 0.150 118.847 118.700 -0.006 0.000 2.380 105 N HA 0.423 5.304 4.740 0.234 0.000 0.290 105 N C -2.922 172.575 175.510 -0.023 0.000 1.236 105 N CA -1.528 51.515 53.050 -0.011 0.000 0.780 105 N CB 1.732 40.217 38.487 -0.003 0.000 1.438 105 N HN 0.146 nan 8.380 nan 0.000 0.491 106 P HA 0.193 nan 4.420 nan 0.000 0.271 106 P C -1.318 175.988 177.300 0.010 0.000 1.233 106 P CA 0.270 63.354 63.100 -0.027 0.000 0.764 106 P CB 0.310 32.008 31.700 -0.004 0.000 0.825 107 K N 2.610 123.001 120.400 -0.015 0.000 2.545 107 K HA 0.287 4.747 4.320 0.234 0.000 0.252 107 K C -0.418 176.204 176.600 0.037 0.000 0.948 107 K CA -0.617 55.693 56.287 0.039 0.000 0.827 107 K CB 0.337 32.853 32.500 0.028 0.000 1.128 107 K HN 0.591 nan 8.250 nan 0.000 0.429 108 H N 1.279 120.331 119.070 -0.029 0.000 2.975 108 H HA 0.199 4.897 4.556 0.237 0.000 0.303 108 H C -0.505 174.829 175.328 0.010 0.000 1.023 108 H CA 0.067 56.104 56.048 -0.018 0.000 1.473 108 H CB 0.925 30.686 29.762 -0.002 0.000 1.498 108 H HN 0.335 nan 8.280 nan 0.000 0.549 109 V N 5.376 125.327 119.914 0.061 0.000 2.350 109 V HA 0.115 4.375 4.120 0.234 0.000 0.285 109 V C 0.122 176.282 176.094 0.110 0.000 1.014 109 V CA -0.646 61.723 62.300 0.115 0.000 0.831 109 V CB 1.651 33.597 31.823 0.206 0.000 1.000 109 V HN 0.726 nan 8.190 nan 0.000 0.433 110 Q N 2.523 122.390 119.800 0.111 0.000 2.230 110 Q HA 0.731 5.211 4.340 0.234 0.000 0.253 110 Q C -0.497 175.559 176.000 0.094 0.000 0.919 110 Q CA -0.093 55.770 55.803 0.101 0.000 0.908 110 Q CB 1.882 30.679 28.738 0.098 0.000 1.245 110 Q HN 0.827 nan 8.270 nan 0.000 0.437 111 T N 1.707 116.316 114.554 0.093 0.000 2.827 111 T HA 0.226 4.717 4.350 0.234 0.000 0.328 111 T C -1.994 172.758 174.700 0.086 0.000 1.598 111 T CA -0.754 61.395 62.100 0.082 0.000 1.043 111 T CB 1.280 70.195 68.868 0.078 0.000 1.447 111 T HN 0.545 nan 8.240 nan 0.000 0.491 112 K N 2.928 123.377 120.400 0.081 0.000 2.248 112 K HA 0.541 5.001 4.320 0.234 0.000 0.281 112 K C -2.441 174.169 176.600 0.016 0.000 1.054 112 K CA -1.899 54.452 56.287 0.107 0.000 0.903 112 K CB 0.871 33.447 32.500 0.127 0.000 1.077 112 K HN 0.300 nan 8.250 nan 0.000 0.474 113 P HA 0.099 nan 4.420 nan 0.000 0.275 113 P C -0.287 176.783 177.300 -0.384 0.000 1.228 113 P CA -0.359 62.497 63.100 -0.406 0.000 0.786 113 P CB 1.012 32.066 31.700 -1.078 0.000 0.927 114 G N 2.072 110.662 108.800 -0.349 0.000 2.634 114 G HA2 0.364 4.464 3.960 0.234 0.000 0.255 114 G HA3 0.364 4.464 3.960 0.234 0.000 0.255 114 G C 0.207 174.687 174.900 -0.701 0.000 1.205 114 G CA -0.552 44.158 45.100 -0.648 0.000 0.884 114 G HN 0.564 nan 8.290 nan 0.000 0.549 115 L N -0.909 119.896 121.223 -0.697 0.000 3.094 115 L HA 0.455 4.935 4.340 0.234 0.000 0.254 115 L C -0.598 176.147 176.870 -0.209 0.000 1.298 115 L CA -0.813 53.902 54.840 -0.209 0.000 1.050 115 L CB -1.651 40.403 42.059 -0.008 0.000 1.420 115 L HN 0.169 nan 8.230 nan 0.000 0.548 116 F N 1.860 121.829 119.950 0.032 0.000 2.563 116 F HA 0.170 4.838 4.527 0.234 0.000 0.363 116 F C 2.020 177.835 175.800 0.025 0.000 1.123 116 F CA -0.185 57.824 58.000 0.016 0.000 1.307 116 F CB 0.744 39.736 39.000 -0.015 0.000 1.115 116 F HN 0.223 nan 8.300 nan 0.000 0.592 117 K N 0.329 120.848 120.400 0.199 0.000 2.001 117 K HA -0.031 4.430 4.320 0.234 0.000 0.208 117 K C 0.673 177.329 176.600 0.093 0.000 1.048 117 K CA 1.240 57.596 56.287 0.114 0.000 0.932 117 K CB -0.550 32.000 32.500 0.082 0.000 0.715 117 K HN 0.721 nan 8.250 nan 0.000 0.437 123 I N 2.773 123.402 120.570 0.098 0.000 2.499 123 I HA 0.480 4.790 4.170 0.234 0.000 0.288 123 I C 0.798 176.986 176.117 0.119 0.000 1.048 123 I CA -0.436 60.920 61.300 0.093 0.000 1.062 123 I CB 1.470 39.502 38.000 0.052 0.000 1.238 123 I HN 0.556 nan 8.210 nan 0.000 0.426 124 G N 3.909 112.760 108.800 0.085 0.000 2.504 124 G HA2 0.763 4.863 3.960 0.234 0.000 0.288 124 G HA3 0.763 4.863 3.960 0.234 0.000 0.288 124 G C -0.812 174.032 174.900 -0.093 0.000 1.182 124 G CA -0.263 44.790 45.100 -0.079 0.000 0.894 124 G HN 0.854 nan 8.290 nan 0.000 0.521 125 A N -0.685 122.061 122.820 -0.124 0.000 2.608 125 A HA 0.688 5.148 4.320 0.234 0.000 0.292 125 A C -0.538 177.041 177.584 -0.008 0.000 1.066 125 A CA -0.103 51.922 52.037 -0.019 0.000 0.676 125 A CB 1.157 20.203 19.000 0.076 0.000 1.277 125 A HN 2.066 nan 8.150 nan 0.000 0.413 126 V N -1.150 118.769 119.914 0.008 0.000 2.612 126 V HA 0.805 5.065 4.120 0.234 0.000 0.301 126 V C 0.043 176.189 176.094 0.087 0.000 1.046 126 V CA -0.270 62.059 62.300 0.049 0.000 0.946 126 V CB 1.407 33.286 31.823 0.094 0.000 1.003 126 V HN 0.864 nan 8.190 nan 0.000 0.459 127 T N 6.102 120.704 114.554 0.080 0.000 3.766 127 T HA 0.555 5.045 4.350 0.234 0.000 0.327 127 T C -0.295 174.407 174.700 0.003 0.000 1.595 127 T CA 0.176 62.305 62.100 0.047 0.000 1.204 127 T CB -1.126 67.777 68.868 0.060 0.000 1.245 127 T HN 0.540 nan 8.240 nan 0.000 0.875 128 L N 2.174 123.403 121.223 0.010 0.000 2.439 128 L HA 0.469 4.950 4.340 0.234 0.000 0.270 128 L C -0.814 175.929 176.870 -0.211 0.000 0.972 128 L CA -0.952 53.788 54.840 -0.166 0.000 0.836 128 L CB 2.309 44.341 42.059 -0.046 0.000 1.255 128 L HN 0.245 nan 8.230 nan 0.000 0.404 129 D N 3.076 123.202 120.400 -0.457 0.000 2.472 129 D HA 0.452 5.232 4.640 0.234 0.000 0.234 129 D C -1.138 174.885 176.300 -0.462 0.000 1.088 129 D CA -0.063 53.778 54.000 -0.266 0.000 0.882 129 D CB 0.537 41.257 40.800 -0.134 0.000 1.037 129 D HN 0.064 nan 8.370 nan 0.000 0.520 130 F N 2.305 122.297 119.950 0.069 0.000 2.425 130 F HA 0.421 5.085 4.527 0.228 0.000 0.331 130 F C 1.138 176.972 175.800 0.056 0.000 1.085 130 F CA -1.223 56.763 58.000 -0.023 0.000 1.028 130 F CB 1.000 39.873 39.000 -0.211 0.000 1.177 130 F HN -0.111 nan 8.300 nan 0.000 0.487 131 K N 1.868 122.390 120.400 0.203 0.000 2.380 131 K HA 0.164 4.624 4.320 0.234 0.000 0.267 131 K C -2.464 174.228 176.600 0.153 0.000 0.990 131 K CA -1.583 54.787 56.287 0.138 0.000 0.946 131 K CB -0.172 32.386 32.500 0.097 0.000 0.937 131 K HN 0.236 nan 8.250 nan 0.000 0.491 132 P HA -0.023 nan 4.420 nan 0.000 0.265 132 P C 0.698 178.073 177.300 0.125 0.000 1.187 132 P CA 0.882 64.060 63.100 0.131 0.000 0.766 132 P CB 0.369 32.125 31.700 0.093 0.000 0.820 133 G N 1.595 110.486 108.800 0.152 0.000 2.238 133 G HA2 -0.243 3.857 3.960 0.234 0.000 0.217 133 G HA3 -0.243 3.857 3.960 0.234 0.000 0.217 133 G C 1.006 175.978 174.900 0.120 0.000 0.996 133 G CA 0.382 45.554 45.100 0.121 0.000 0.632 133 G HN 0.478 nan 8.290 nan 0.000 0.503 134 T N 1.539 116.182 114.554 0.148 0.000 3.043 134 T HA 0.265 4.756 4.350 0.234 0.000 0.263 134 T C 1.409 176.222 174.700 0.189 0.000 1.094 134 T CA 0.950 63.114 62.100 0.106 0.000 1.127 134 T CB 0.054 68.955 68.868 0.055 0.000 0.905 134 T HN 0.430 nan 8.240 nan 0.000 0.490 135 S N 1.207 117.090 115.700 0.305 0.000 2.673 135 S HA 0.364 4.974 4.470 0.234 0.000 0.308 135 S C 1.450 176.194 174.600 0.240 0.000 1.246 135 S CA 0.653 59.080 58.200 0.378 0.000 1.077 135 S CB 0.011 63.530 63.200 0.532 0.000 0.814 135 S HN 0.757 nan 8.310 nan 0.000 0.503 136 G N 2.656 111.607 108.800 0.251 0.000 2.205 136 G HA2 -0.189 3.911 3.960 0.234 0.000 0.180 136 G HA3 -0.189 3.911 3.960 0.234 0.000 0.180 136 G C 0.157 175.133 174.900 0.126 0.000 1.004 136 G CA -0.186 45.013 45.100 0.164 0.000 0.670 136 G HN 0.680 nan 8.290 nan 0.000 0.496 137 S N 3.060 118.835 115.700 0.125 0.000 2.549 137 S HA 0.462 5.073 4.470 0.234 0.000 0.283 137 S C -1.833 172.793 174.600 0.043 0.000 1.320 137 S CA -0.360 57.851 58.200 0.018 0.000 1.058 137 S CB 1.139 64.253 63.200 -0.143 0.000 0.882 137 S HN 0.319 nan 8.310 nan 0.000 0.498 138 P HA 0.198 nan 4.420 nan 0.000 0.271 138 P C -0.815 176.477 177.300 -0.015 0.000 1.233 138 P CA 0.036 63.136 63.100 0.001 0.000 0.764 138 P CB 0.124 31.811 31.700 -0.022 0.000 0.825 139 I N 4.782 125.375 120.570 0.038 0.000 2.353 139 I HA 0.332 4.642 4.170 0.234 0.000 0.293 139 I C 0.500 176.645 176.117 0.046 0.000 0.992 139 I CA -0.712 60.615 61.300 0.045 0.000 1.268 139 I CB 0.970 39.024 38.000 0.090 0.000 1.387 139 I HN 0.095 nan 8.210 nan 0.000 0.478 140 I N 5.200 125.793 120.570 0.038 0.000 2.389 140 I HA 0.301 4.612 4.170 0.234 0.000 0.288 140 I C -0.149 176.019 176.117 0.086 0.000 0.999 140 I CA -0.575 60.757 61.300 0.053 0.000 1.129 140 I CB 1.183 39.205 38.000 0.036 0.000 1.288 140 I HN 0.585 nan 8.210 nan 0.000 0.444 141 N N 5.076 123.834 118.700 0.097 0.000 2.530 141 N HA 0.053 4.934 4.740 0.234 0.000 0.273 141 N C 0.114 175.675 175.510 0.084 0.000 1.173 141 N CA -0.320 52.795 53.050 0.108 0.000 0.967 141 N CB 1.145 39.697 38.487 0.109 0.000 1.109 141 N HN 0.266 nan 8.380 nan 0.000 0.453 142 K N 3.489 123.938 120.400 0.081 0.000 2.307 142 K HA -0.018 4.443 4.320 0.234 0.000 0.219 142 K C 0.221 176.854 176.600 0.054 0.000 1.220 142 K CA 0.543 56.873 56.287 0.070 0.000 1.208 142 K CB -0.149 32.390 32.500 0.066 0.000 1.270 142 K HN 0.557 nan 8.250 nan 0.000 0.225 143 K N -1.643 118.790 120.400 0.054 0.000 2.834 143 K HA 0.197 4.657 4.320 0.234 0.000 0.226 143 K C 0.803 177.431 176.600 0.047 0.000 1.764 143 K CA 0.369 56.681 56.287 0.043 0.000 1.093 143 K CB 0.991 33.513 32.500 0.037 0.000 2.090 143 K HN 0.286 nan 8.250 nan 0.000 0.450 144 G N 0.481 109.310 108.800 0.049 0.000 4.207 144 G HA2 0.158 4.258 3.960 0.234 0.000 0.222 144 G HA3 0.158 4.258 3.960 0.234 0.000 0.222 144 G C -0.811 174.112 174.900 0.038 0.000 0.850 144 G CA 0.094 45.223 45.100 0.049 0.000 1.149 144 G HN 0.292 nan 8.290 nan 0.000 0.751 145 K N -0.030 120.392 120.400 0.037 0.000 2.345 145 K HA 0.904 5.364 4.320 0.234 0.000 0.255 145 K C -0.046 176.572 176.600 0.031 0.000 0.934 145 K CA -0.215 56.088 56.287 0.026 0.000 0.801 145 K CB 2.125 34.640 32.500 0.025 0.000 1.137 145 K HN 1.389 nan 8.250 nan 0.000 0.424 146 V N 4.397 124.319 119.914 0.013 0.000 2.508 146 V HA 0.455 4.715 4.120 0.234 0.000 0.281 146 V C 0.677 176.801 176.094 0.050 0.000 1.041 146 V CA 0.251 62.563 62.300 0.020 0.000 1.016 146 V CB 0.164 31.974 31.823 -0.020 0.000 0.984 146 V HN 0.873 nan 8.190 nan 0.000 0.478 147 I N 4.857 125.477 120.570 0.083 0.000 3.927 147 I HA 0.845 5.156 4.170 0.234 0.000 0.332 147 I C 0.516 176.714 176.117 0.136 0.000 1.485 147 I CA 0.308 61.677 61.300 0.114 0.000 1.131 147 I CB -0.023 38.059 38.000 0.136 0.000 1.092 147 I HN 0.854 nan 8.210 nan 0.000 0.410 148 G N 0.935 109.821 108.800 0.143 0.000 2.359 148 G HA2 0.328 4.428 3.960 0.234 0.000 0.293 148 G HA3 0.328 4.428 3.960 0.234 0.000 0.293 148 G C -1.978 173.029 174.900 0.178 0.000 1.300 148 G CA -0.930 44.274 45.100 0.173 0.000 0.888 148 G HN 0.092 nan 8.290 nan 0.000 0.541 149 L N -0.141 121.203 121.223 0.201 0.000 2.370 149 L HA 0.489 4.969 4.340 0.234 0.000 0.266 149 L C -0.770 176.224 176.870 0.207 0.000 1.002 149 L CA -1.071 53.898 54.840 0.215 0.000 0.818 149 L CB 2.446 44.671 42.059 0.276 0.000 1.325 149 L HN 0.726 nan 8.230 nan 0.000 0.418 150 Y N 1.340 121.699 120.300 0.099 0.000 2.531 150 Y HA 0.394 5.091 4.550 0.244 0.000 0.347 150 Y C 0.521 176.497 175.900 0.127 0.000 1.024 150 Y CA -0.389 57.773 58.100 0.104 0.000 1.306 150 Y CB 0.895 39.416 38.460 0.101 0.000 1.149 150 Y HN 0.519 nan 8.280 nan 0.000 0.527 151 G N 5.550 114.183 108.800 -0.278 0.000 2.347 151 G HA2 0.193 4.294 3.960 0.234 0.000 0.314 151 G HA3 0.193 4.294 3.960 0.234 0.000 0.314 151 G C -1.070 173.615 174.900 -0.357 0.000 1.126 151 G CA -0.781 44.207 45.100 -0.187 0.000 0.929 151 G HN 0.644 nan 8.290 nan 0.000 0.441 152 N N 1.131 119.705 118.700 -0.211 0.000 2.476 152 N HA 0.707 5.587 4.740 0.234 0.000 0.257 152 N C 0.184 175.554 175.510 -0.234 0.000 0.970 152 N CA 0.020 52.949 53.050 -0.202 0.000 0.938 152 N CB 1.690 40.164 38.487 -0.022 0.000 1.144 152 N HN 0.795 nan 8.380 nan 0.000 0.500 162 V N 0.131 119.902 119.914 -0.238 0.000 2.966 162 V HA 0.783 5.044 4.120 0.234 0.000 0.317 162 V C 0.364 176.337 176.094 -0.203 0.000 1.070 162 V CA -0.435 61.732 62.300 -0.223 0.000 1.008 162 V CB 1.474 33.104 31.823 -0.321 0.000 1.070 162 V HN 1.086 nan 8.190 nan 0.000 0.457 163 S N 1.770 117.368 115.700 -0.171 0.000 2.404 163 S HA 0.679 5.289 4.470 0.234 0.000 0.309 163 S C 0.257 174.727 174.600 -0.216 0.000 1.076 163 S CA -0.049 57.988 58.200 -0.273 0.000 1.095 163 S CB -0.254 62.669 63.200 -0.462 0.000 0.972 163 S HN 1.618 nan 8.310 nan 0.000 0.484 164 A N 4.859 127.565 122.820 -0.191 0.000 2.448 164 A HA 0.393 4.853 4.320 0.234 0.000 0.239 164 A C 0.397 177.935 177.584 -0.076 0.000 1.080 164 A CA -0.197 51.776 52.037 -0.107 0.000 0.779 164 A CB -0.067 18.883 19.000 -0.083 0.000 1.026 164 A HN 0.912 nan 8.150 nan 0.000 0.499 165 I N 2.314 122.863 120.570 -0.035 0.000 2.206 165 I HA 0.061 4.372 4.170 0.234 0.000 0.292 165 I C 0.133 176.269 176.117 0.032 0.000 1.156 165 I CA -0.044 61.261 61.300 0.008 0.000 1.356 165 I CB -0.510 37.482 38.000 -0.013 0.000 1.494 165 I HN 0.518 nan 8.210 nan 0.000 0.601 166 T N 4.911 119.488 114.554 0.038 0.000 2.793 166 T HA 0.154 4.645 4.350 0.234 0.000 0.289 166 T C -0.043 174.676 174.700 0.032 0.000 0.956 166 T CA 0.277 62.396 62.100 0.032 0.000 1.177 166 T CB 0.376 69.274 68.868 0.050 0.000 0.897 166 T HN 0.551 nan 8.240 nan 0.000 0.533 167 Q N 0.403 120.187 119.800 -0.025 0.000 2.647 167 Q HA 0.574 5.054 4.340 0.234 0.000 0.283 167 Q C -1.199 174.738 176.000 -0.105 0.000 0.943 167 Q CA -0.754 54.986 55.803 -0.104 0.000 0.813 167 Q CB 1.784 30.514 28.738 -0.014 0.000 1.477 167 Q HN 0.714 nan 8.270 nan 0.000 0.393 168 A N 1.178 123.898 122.820 -0.166 0.000 3.200 168 A HA 0.715 5.176 4.320 0.234 0.000 0.208 168 A C -0.612 176.931 177.584 -0.069 0.000 1.360 168 A CA -0.276 51.707 52.037 -0.091 0.000 0.892 168 A CB 0.383 19.348 19.000 -0.058 0.000 1.600 168 A HN 0.681 nan 8.150 nan 0.000 0.501 169 E N -0.209 119.964 120.200 -0.045 0.000 2.605 169 E HA 0.461 4.951 4.350 0.234 0.000 0.255 169 E C 0.954 177.524 176.600 -0.050 0.000 1.369 169 E CA 0.533 56.914 56.400 -0.033 0.000 1.017 169 E CB 0.062 29.751 29.700 -0.018 0.000 1.086 169 E HN 0.762 nan 8.360 nan 0.000 0.605 170 R N -0.080 120.402 120.500 -0.031 0.000 2.538 170 R HA 0.471 4.952 4.340 0.234 0.000 0.282 170 R C 0.090 176.354 176.300 -0.060 0.000 1.009 170 R CA 1.010 57.092 56.100 -0.030 0.000 1.063 170 R CB -1.487 28.803 30.300 -0.016 0.000 0.945 170 R HN 0.563 nan 8.270 nan 0.000 0.414 171 I N -0.164 120.370 120.570 -0.061 0.000 2.994 171 I HA 0.922 5.232 4.170 0.234 0.000 0.306 171 I C 0.829 176.914 176.117 -0.054 0.000 1.195 171 I CA -0.168 61.063 61.300 -0.114 0.000 1.001 171 I CB 1.808 39.655 38.000 -0.256 0.000 1.244 171 I HN 1.087 nan 8.210 nan 0.000 0.437 172 G N -0.141 108.613 108.800 -0.076 0.000 3.226 172 G HA2 0.667 4.767 3.960 0.234 0.000 0.175 172 G HA3 0.667 4.767 3.960 0.234 0.000 0.175 172 G C 0.497 175.347 174.900 -0.084 0.000 1.509 172 G CA 1.978 46.990 45.100 -0.147 0.000 1.046 172 G HN 1.517 nan 8.290 nan 0.000 0.768 173 E N -0.837 119.321 120.200 -0.070 0.000 2.430 173 E HA 0.585 5.075 4.350 0.234 0.000 0.253 173 E C 0.963 177.566 176.600 0.005 0.000 0.903 173 E CA 0.734 57.124 56.400 -0.017 0.000 1.082 173 E CB -0.175 29.529 29.700 0.008 0.000 1.751 173 E HN 1.959 nan 8.360 nan 0.000 0.530 174 G N -1.143 107.667 108.800 0.017 0.000 2.476 174 G HA2 0.549 4.649 3.960 0.234 0.000 0.309 174 G HA3 0.549 4.649 3.960 0.234 0.000 0.309 174 G C -2.328 172.589 174.900 0.028 0.000 1.575 174 G CA 0.213 45.326 45.100 0.022 0.000 0.913 174 G HN 0.547 nan 8.290 nan 0.000 0.623 175 P HA 0.470 nan 4.420 nan 0.000 0.270 175 P C 0.824 178.144 177.300 0.033 0.000 1.227 175 P CA 1.326 64.437 63.100 0.018 0.000 0.788 175 P CB 0.258 31.959 31.700 0.000 0.000 0.926 176 D N -2.734 117.690 120.400 0.040 0.000 2.370 176 D HA 0.367 5.148 4.640 0.234 0.000 0.256 176 D C 0.499 176.821 176.300 0.037 0.000 1.197 176 D CA 0.985 55.012 54.000 0.044 0.000 0.922 176 D CB -1.478 39.351 40.800 0.049 0.000 0.911 176 D HN 0.783 nan 8.370 nan 0.000 0.517 177 Y N -0.968 119.352 120.300 0.034 0.000 2.409 177 Y HA 0.718 5.408 4.550 0.234 0.000 0.339 177 Y C -0.068 175.851 175.900 0.032 0.000 1.033 177 Y CA -1.415 56.703 58.100 0.032 0.000 1.094 177 Y CB 1.277 39.754 38.460 0.029 0.000 1.210 177 Y HN 0.162 nan 8.280 nan 0.000 0.456 178 E N 2.270 122.490 120.200 0.033 0.000 2.183 178 E HA 0.576 5.067 4.350 0.234 0.000 0.271 178 E C -1.315 175.307 176.600 0.037 0.000 0.919 178 E CA -0.375 56.045 56.400 0.033 0.000 0.781 178 E CB 1.605 31.325 29.700 0.032 0.000 1.140 178 E HN 0.915 nan 8.360 nan 0.000 0.402 179 V N 1.255 121.190 119.914 0.034 0.000 2.398 179 V HA 0.638 4.898 4.120 0.234 0.000 0.286 179 V C -0.579 175.538 176.094 0.038 0.000 1.026 179 V CA -0.824 61.499 62.300 0.038 0.000 0.868 179 V CB 1.499 33.341 31.823 0.032 0.000 0.982 179 V HN 0.549 nan 8.190 nan 0.000 0.443 180 D N 2.020 122.455 120.400 0.057 0.000 2.552 180 D HA 0.541 5.322 4.640 0.234 0.000 0.239 180 D C -0.306 176.040 176.300 0.077 0.000 1.139 180 D CA -0.821 53.210 54.000 0.052 0.000 0.914 180 D CB 1.716 42.553 40.800 0.062 0.000 1.461 180 D HN 0.591 nan 8.370 nan 0.000 0.462 181 E N -0.670 119.550 120.200 0.033 0.000 4.034 181 E HA 0.143 4.633 4.350 0.234 0.000 0.297 181 E C -0.022 176.672 176.600 0.157 0.000 1.372 181 E CA -0.580 55.850 56.400 0.050 0.000 1.555 181 E CB 0.429 30.123 29.700 -0.009 0.000 1.488 181 E HN 0.654 nan 8.360 nan 0.000 0.782 182 D N -0.777 119.725 120.400 0.170 0.000 2.495 182 D HA -0.213 4.567 4.640 0.234 0.000 0.175 182 D C 0.642 176.917 176.300 -0.042 0.000 1.040 182 D CA 1.182 55.218 54.000 0.060 0.000 1.049 182 D CB -0.989 39.827 40.800 0.026 0.000 1.105 182 D HN 0.404 nan 8.370 nan 0.000 0.457 183 I N -0.086 120.355 120.570 -0.215 0.000 3.749 183 I HA 0.093 4.403 4.170 0.234 0.000 0.314 183 I C 1.023 176.795 176.117 -0.575 0.000 1.267 183 I CA 0.073 61.116 61.300 -0.428 0.000 1.169 183 I CB -0.369 37.283 38.000 -0.579 0.000 1.009 183 I HN -0.097 nan 8.210 nan 0.000 0.444 184 F N 0.994 120.935 119.950 -0.014 0.000 2.767 184 F HA 0.232 4.899 4.527 0.233 0.000 0.323 184 F C 1.225 177.020 175.800 -0.009 0.000 1.091 184 F CA -0.831 57.163 58.000 -0.010 0.000 1.192 184 F CB 0.137 39.135 39.000 -0.004 0.000 1.056 184 F HN -0.047 nan 8.300 nan 0.000 0.571 185 R N 1.257 121.829 120.500 0.121 0.000 2.537 185 R HA 0.300 4.780 4.340 0.234 0.000 0.280 185 R C -0.292 176.031 176.300 0.039 0.000 1.058 185 R CA -0.446 55.697 56.100 0.072 0.000 1.057 185 R CB 0.354 30.680 30.300 0.043 0.000 0.973 185 R HN 0.001 nan 8.270 nan 0.000 0.438 186 K N 1.785 122.207 120.400 0.038 0.000 2.380 186 K HA -0.037 4.424 4.320 0.234 0.000 0.267 186 K C 0.069 176.670 176.600 0.001 0.000 0.990 186 K CA 0.059 56.359 56.287 0.022 0.000 0.946 186 K CB 0.321 32.836 32.500 0.024 0.000 0.937 186 K HN 0.632 nan 8.250 nan 0.000 0.491 187 K N 0.863 121.257 120.400 -0.011 0.000 3.192 187 K HA -0.200 4.260 4.320 0.234 0.000 0.278 187 K C -0.951 175.627 176.600 -0.036 0.000 1.164 187 K CA 0.513 56.786 56.287 -0.022 0.000 0.816 187 K CB -0.521 31.970 32.500 -0.014 0.000 1.256 187 K HN 0.557 nan 8.250 nan 0.000 0.497 188 R N 0.714 121.183 120.500 -0.051 0.000 2.670 188 R HA 0.661 5.141 4.340 0.234 0.000 0.289 188 R C -1.427 174.797 176.300 -0.127 0.000 0.965 188 R CA -0.762 55.293 56.100 -0.075 0.000 0.899 188 R CB 1.170 31.430 30.300 -0.067 0.000 1.173 188 R HN 0.181 nan 8.270 nan 0.000 0.456 189 L N 2.058 123.188 121.223 -0.154 0.000 2.410 189 L HA 0.661 5.141 4.340 0.234 0.000 0.270 189 L C -1.136 175.601 176.870 -0.221 0.000 0.983 189 L CA -0.136 54.549 54.840 -0.258 0.000 0.822 189 L CB 2.743 44.602 42.059 -0.334 0.000 1.285 189 L HN 0.740 nan 8.230 nan 0.000 0.409 190 T N 4.449 118.853 114.554 -0.250 0.000 2.876 190 T HA 0.617 5.108 4.350 0.234 0.000 0.289 190 T C -0.787 173.840 174.700 -0.122 0.000 1.014 190 T CA -0.362 61.642 62.100 -0.159 0.000 0.986 190 T CB 1.760 70.538 68.868 -0.150 0.000 1.021 190 T HN 0.217 nan 8.240 nan 0.000 0.458 191 I N 2.529 123.074 120.570 -0.041 0.000 2.362 191 I HA 0.428 4.738 4.170 0.234 0.000 0.289 191 I C -0.263 175.864 176.117 0.017 0.000 0.994 191 I CA -0.323 60.997 61.300 0.033 0.000 1.158 191 I CB 1.337 39.391 38.000 0.091 0.000 1.315 191 I HN 0.471 nan 8.210 nan 0.000 0.451 192 M N 5.443 125.053 119.600 0.017 0.000 2.129 192 M HA 0.280 4.900 4.480 0.234 0.000 0.348 192 M C -0.592 175.705 176.300 -0.005 0.000 1.116 192 M CA -0.267 55.026 55.300 -0.012 0.000 1.022 192 M CB 0.781 33.359 32.600 -0.038 0.000 1.599 192 M HN 0.444 nan 8.290 nan 0.000 0.449 193 D N 4.371 124.762 120.400 -0.016 0.000 3.072 193 D HA 0.178 4.958 4.640 0.234 0.000 0.250 193 D C 0.160 176.381 176.300 -0.131 0.000 1.304 193 D CA -0.291 53.707 54.000 -0.002 0.000 0.861 193 D CB -0.323 40.518 40.800 0.068 0.000 1.062 193 D HN 0.518 nan 8.370 nan 0.000 0.481 194 L N 0.109 121.201 121.223 -0.217 0.000 2.613 194 L HA 0.041 4.521 4.340 0.234 0.000 0.304 194 L C -0.264 176.420 176.870 -0.309 0.000 1.266 194 L CA 0.395 55.006 54.840 -0.382 0.000 0.868 194 L CB 0.318 42.280 42.059 -0.162 0.000 1.111 194 L HN 0.302 nan 8.230 nan 0.000 0.515 195 H N 0.590 119.681 119.070 0.036 0.000 3.083 195 H HA 0.301 4.998 4.556 0.235 0.000 0.339 195 H C -2.697 172.660 175.328 0.048 0.000 1.020 195 H CA -2.140 53.930 56.048 0.038 0.000 1.360 195 H CB 0.983 30.766 29.762 0.035 0.000 1.811 195 H HN 0.449 nan 8.280 nan 0.000 0.493 196 P HA -0.140 nan 4.420 nan 0.000 0.091 196 P C 0.871 178.252 177.300 0.135 0.000 0.876 196 P CA 1.213 64.389 63.100 0.126 0.000 0.944 196 P CB -0.528 31.240 31.700 0.113 0.000 1.605 197 G N -0.063 108.826 108.800 0.149 0.000 2.508 197 G HA2 0.556 4.657 3.960 0.234 0.000 0.217 197 G HA3 0.556 4.657 3.960 0.234 0.000 0.217 197 G C -0.418 174.549 174.900 0.112 0.000 2.004 197 G CA 0.422 45.608 45.100 0.142 0.000 0.750 197 G HN 0.429 nan 8.290 nan 0.000 0.730 198 A N -0.605 122.277 122.820 0.102 0.000 2.475 198 A HA 0.651 5.111 4.320 0.234 0.000 0.300 198 A C 0.080 177.702 177.584 0.064 0.000 1.089 198 A CA 0.437 52.522 52.037 0.078 0.000 0.948 198 A CB 0.440 19.488 19.000 0.079 0.000 1.508 198 A HN 1.221 nan 8.150 nan 0.000 0.385 199 G N 0.659 109.488 108.800 0.048 0.000 3.075 199 G HA2 0.726 4.827 3.960 0.234 0.000 0.156 199 G HA3 0.726 4.827 3.960 0.234 0.000 0.156 199 G C 0.369 175.289 174.900 0.034 0.000 1.403 199 G CA 0.500 45.627 45.100 0.044 0.000 1.033 199 G HN 0.976 nan 8.290 nan 0.000 0.589 200 K N -3.783 116.629 120.400 0.021 0.000 2.860 200 K HA -0.015 4.446 4.320 0.234 0.000 0.302 200 K C 1.512 178.117 176.600 0.008 0.000 2.811 200 K CA 0.486 56.777 56.287 0.006 0.000 1.485 200 K CB -0.263 32.253 32.500 0.027 0.000 3.188 200 K HN 0.340 nan 8.250 nan 0.000 0.463 201 T N 0.764 115.328 114.554 0.018 0.000 3.129 201 T HA 0.156 4.646 4.350 0.234 0.000 0.251 201 T C 1.418 176.132 174.700 0.023 0.000 1.117 201 T CA 1.839 63.950 62.100 0.018 0.000 1.034 201 T CB 0.033 68.911 68.868 0.017 0.000 0.968 201 T HN 0.423 nan 8.240 nan 0.000 0.526 202 K N 0.936 121.353 120.400 0.029 0.000 2.056 202 K HA 0.354 4.814 4.320 0.234 0.000 0.205 202 K C 2.372 178.990 176.600 0.030 0.000 1.035 202 K CA 1.181 57.488 56.287 0.033 0.000 0.955 202 K CB -1.072 31.453 32.500 0.042 0.000 0.769 202 K HN 0.412 nan 8.250 nan 0.000 0.447 203 R N 0.207 120.725 120.500 0.031 0.000 2.316 203 R HA 0.488 4.969 4.340 0.234 0.000 0.201 203 R C 2.266 178.582 176.300 0.027 0.000 0.888 203 R CA 0.743 56.861 56.100 0.030 0.000 1.041 203 R CB -0.479 29.842 30.300 0.034 0.000 1.115 203 R HN 0.472 nan 8.270 nan 0.000 0.559 204 I N 0.035 120.617 120.570 0.020 0.000 2.277 204 I HA -0.072 4.238 4.170 0.234 0.000 0.243 204 I C 2.375 178.505 176.117 0.022 0.000 1.094 204 I CA 0.868 62.177 61.300 0.015 0.000 1.393 204 I CB -0.075 37.922 38.000 -0.006 0.000 1.078 204 I HN 0.250 nan 8.210 nan 0.000 0.417 205 L N 2.533 123.767 121.223 0.019 0.000 2.017 205 L HA -0.070 4.410 4.340 0.234 0.000 0.208 205 L C -0.485 176.404 176.870 0.033 0.000 1.073 205 L CA 2.364 57.218 54.840 0.023 0.000 0.745 205 L CB -1.742 40.327 42.059 0.017 0.000 0.894 205 L HN 0.071 nan 8.230 nan 0.000 0.432 206 P HA -0.124 nan 4.420 nan 0.000 0.218 206 P C 1.911 179.235 177.300 0.040 0.000 1.149 206 P CA 1.375 64.493 63.100 0.031 0.000 0.817 206 P CB 0.005 31.721 31.700 0.026 0.000 0.785 207 S N 0.205 115.932 115.700 0.045 0.000 2.359 207 S HA -0.153 4.457 4.470 0.234 0.000 0.224 207 S C 1.895 176.548 174.600 0.088 0.000 1.035 207 S CA 1.641 59.874 58.200 0.056 0.000 1.018 207 S CB -0.963 62.268 63.200 0.052 0.000 0.876 207 S HN 0.198 nan 8.310 nan 0.000 0.448 208 I N -0.339 120.297 120.570 0.111 0.000 2.439 208 I HA 0.028 4.338 4.170 0.234 0.000 0.251 208 I C 1.930 178.158 176.117 0.185 0.000 1.139 208 I CA 1.016 62.443 61.300 0.211 0.000 1.438 208 I CB -0.658 37.444 38.000 0.170 0.000 1.085 208 I HN 0.080 nan 8.210 nan 0.000 0.427 209 V N 1.275 121.249 119.914 0.099 0.000 2.307 209 V HA -0.181 4.080 4.120 0.234 0.000 0.245 209 V C 2.825 178.936 176.094 0.028 0.000 1.045 209 V CA 2.024 64.361 62.300 0.061 0.000 1.024 209 V CB -0.899 30.946 31.823 0.037 0.000 0.651 209 V HN 0.407 nan 8.190 nan 0.000 0.449 210 R N -0.120 120.395 120.500 0.025 0.000 2.096 210 R HA -0.258 4.222 4.340 0.234 0.000 0.240 210 R C 2.374 178.657 176.300 -0.028 0.000 1.139 210 R CA 2.024 58.126 56.100 0.003 0.000 0.952 210 R CB -0.386 29.921 30.300 0.011 0.000 0.854 210 R HN 0.451 nan 8.270 nan 0.000 0.436 211 E N 0.491 120.677 120.200 -0.023 0.000 2.110 211 E HA -0.137 4.354 4.350 0.234 0.000 0.193 211 E C 1.765 178.182 176.600 -0.306 0.000 0.988 211 E CA 1.539 57.864 56.400 -0.125 0.000 0.804 211 E CB -0.139 29.541 29.700 -0.032 0.000 0.745 211 E HN 0.362 nan 8.360 nan 0.000 0.458 212 A N 0.264 122.957 122.820 -0.211 0.000 1.873 212 A HA -0.127 4.333 4.320 0.234 0.000 0.215 212 A C 2.296 179.797 177.584 -0.138 0.000 1.186 212 A CA 1.377 53.286 52.037 -0.213 0.000 0.616 212 A CB -0.765 18.243 19.000 0.014 0.000 0.823 212 A HN 0.318 nan 8.150 nan 0.000 0.442 213 L N -0.654 120.523 121.223 -0.076 0.000 2.083 213 L HA -0.197 4.283 4.340 0.234 0.000 0.209 213 L C 2.611 179.441 176.870 -0.067 0.000 1.083 213 L CA 1.859 56.668 54.840 -0.052 0.000 0.752 213 L CB -0.413 41.629 42.059 -0.029 0.000 0.899 213 L HN 0.445 nan 8.230 nan 0.000 0.433 214 K N 0.450 120.796 120.400 -0.089 0.000 2.280 214 K HA -0.137 4.323 4.320 0.234 0.000 0.202 214 K C 1.691 178.226 176.600 -0.109 0.000 1.047 214 K CA 1.147 57.381 56.287 -0.089 0.000 0.942 214 K CB 0.142 32.585 32.500 -0.095 0.000 0.739 214 K HN 0.231 nan 8.250 nan 0.000 0.457 215 R N -0.067 120.340 120.500 -0.155 0.000 2.427 215 R HA 0.203 4.683 4.340 0.234 0.000 0.262 215 R C -0.367 175.876 176.300 -0.095 0.000 0.943 215 R CA -0.131 55.875 56.100 -0.157 0.000 1.081 215 R CB 0.357 30.485 30.300 -0.287 0.000 1.166 215 R HN 0.106 nan 8.270 nan 0.000 0.534 216 R N 0.831 121.291 120.500 -0.067 0.000 3.416 216 R HA -0.171 4.310 4.340 0.234 0.000 0.263 216 R C -0.931 175.360 176.300 -0.014 0.000 1.053 216 R CA 0.494 56.575 56.100 -0.033 0.000 0.705 216 R CB -1.737 28.549 30.300 -0.023 0.000 1.124 216 R HN 0.218 nan 8.270 nan 0.000 0.444 217 L N 1.071 122.285 121.223 -0.015 0.000 2.265 217 L HA 0.351 4.831 4.340 0.234 0.000 0.289 217 L C 0.594 177.498 176.870 0.056 0.000 1.033 217 L CA -0.792 54.063 54.840 0.026 0.000 0.814 217 L CB 1.313 43.393 42.059 0.035 0.000 1.203 217 L HN 0.032 nan 8.230 nan 0.000 0.423 218 R N 2.068 122.620 120.500 0.087 0.000 2.586 218 R HA 0.091 4.571 4.340 0.234 0.000 0.346 218 R C -0.345 176.092 176.300 0.228 0.000 1.044 218 R CA 0.128 56.319 56.100 0.151 0.000 1.004 218 R CB -0.674 29.715 30.300 0.147 0.000 0.968 218 R HN 0.488 nan 8.270 nan 0.000 0.438 219 T N 3.813 118.445 114.554 0.130 0.000 2.795 219 T HA 0.295 4.785 4.350 0.234 0.000 0.282 219 T C -0.156 174.447 174.700 -0.161 0.000 0.980 219 T CA -0.704 61.409 62.100 0.021 0.000 1.012 219 T CB 1.357 70.234 68.868 0.014 0.000 0.936 219 T HN 0.321 nan 8.240 nan 0.000 0.457 220 L N 4.686 125.652 121.223 -0.428 0.000 2.317 220 L HA 0.618 5.098 4.340 0.234 0.000 0.281 220 L C -1.087 175.547 176.870 -0.393 0.000 1.024 220 L CA -0.949 53.462 54.840 -0.715 0.000 0.810 220 L CB 0.856 42.069 42.059 -1.409 0.000 1.240 220 L HN 0.563 nan 8.230 nan 0.000 0.427 221 I N 5.816 126.207 120.570 -0.299 0.000 2.474 221 I HA 0.382 4.693 4.170 0.234 0.000 0.294 221 I C -0.657 175.362 176.117 -0.162 0.000 1.005 221 I CA -0.668 60.526 61.300 -0.176 0.000 1.113 221 I CB 1.965 39.915 38.000 -0.084 0.000 1.289 221 I HN 0.517 nan 8.210 nan 0.000 0.436 222 L N 5.180 126.333 121.223 -0.115 0.000 2.342 222 L HA 0.628 5.108 4.340 0.234 0.000 0.276 222 L C 0.209 177.168 176.870 0.148 0.000 0.997 222 L CA -0.566 54.259 54.840 -0.025 0.000 0.838 222 L CB 1.786 43.755 42.059 -0.150 0.000 1.224 222 L HN 0.686 nan 8.230 nan 0.000 0.416 223 A N 5.311 128.228 122.820 0.161 0.000 2.304 223 A HA 0.654 5.114 4.320 0.234 0.000 0.301 223 A C -1.668 175.863 177.584 -0.088 0.000 1.132 223 A CA -1.394 50.696 52.037 0.087 0.000 0.819 223 A CB 0.541 19.567 19.000 0.043 0.000 1.094 223 A HN 0.552 nan 8.150 nan 0.000 0.492 224 P HA -0.027 nan 4.420 nan 0.000 0.217 224 P C 0.548 177.674 177.300 -0.290 0.000 1.151 224 P CA 1.697 64.397 63.100 -0.666 0.000 0.828 224 P CB -0.063 31.203 31.700 -0.724 0.000 0.788 225 T N -4.961 109.483 114.554 -0.183 0.000 2.896 225 T HA 0.492 4.983 4.350 0.234 0.000 0.297 225 T C 0.828 175.526 174.700 -0.003 0.000 1.108 225 T CA -0.855 61.203 62.100 -0.070 0.000 1.004 225 T CB 2.664 71.492 68.868 -0.068 0.000 1.159 225 T HN -0.254 nan 8.240 nan 0.000 0.499 226 R N 1.220 121.745 120.500 0.042 0.000 2.113 226 R HA -0.137 4.343 4.340 0.234 0.000 0.244 226 R C 2.263 178.535 176.300 -0.047 0.000 1.142 226 R CA 2.586 58.694 56.100 0.014 0.000 0.953 226 R CB -1.586 28.720 30.300 0.010 0.000 0.860 226 R HN 0.752 nan 8.270 nan 0.000 0.438 227 V N -2.285 117.611 119.914 -0.031 0.000 2.407 227 V HA -0.123 4.137 4.120 0.234 0.000 0.248 227 V C 2.140 178.179 176.094 -0.092 0.000 1.055 227 V CA 1.888 64.141 62.300 -0.078 0.000 1.049 227 V CB -0.850 30.876 31.823 -0.161 0.000 0.662 227 V HN 0.137 nan 8.190 nan 0.000 0.455 228 V N 0.862 120.722 119.914 -0.089 0.000 2.548 228 V HA -0.056 4.204 4.120 0.234 0.000 0.249 228 V C 3.049 179.119 176.094 -0.040 0.000 1.055 228 V CA 1.847 64.097 62.300 -0.083 0.000 1.065 228 V CB -0.885 30.870 31.823 -0.113 0.000 0.681 228 V HN 0.647 nan 8.190 nan 0.000 0.462 229 A N 0.137 122.945 122.820 -0.020 0.000 1.930 229 A HA -0.091 4.370 4.320 0.234 0.000 0.217 229 A C 2.435 179.997 177.584 -0.037 0.000 1.175 229 A CA 1.869 53.916 52.037 0.016 0.000 0.627 229 A CB -0.708 18.359 19.000 0.111 0.000 0.815 229 A HN 0.547 nan 8.150 nan 0.000 0.443 230 A N -0.225 122.539 122.820 -0.093 0.000 1.940 230 A HA -0.205 4.255 4.320 0.234 0.000 0.219 230 A C 1.920 179.478 177.584 -0.044 0.000 1.176 230 A CA 1.814 53.791 52.037 -0.099 0.000 0.631 230 A CB -0.479 18.459 19.000 -0.104 0.000 0.814 230 A HN 0.643 nan 8.150 nan 0.000 0.446 231 E N -1.125 119.059 120.200 -0.027 0.000 2.158 231 E HA -0.051 4.439 4.350 0.234 0.000 0.191 231 E C 2.016 178.616 176.600 0.000 0.000 0.982 231 E CA 0.753 57.150 56.400 -0.005 0.000 0.823 231 E CB -0.180 29.522 29.700 0.003 0.000 0.766 231 E HN 0.642 nan 8.360 nan 0.000 0.468 232 M N 0.536 120.135 119.600 -0.001 0.000 2.108 232 M HA -0.237 4.383 4.480 0.234 0.000 0.261 232 M C 1.938 178.245 176.300 0.011 0.000 1.066 232 M CA 1.614 56.919 55.300 0.009 0.000 1.107 232 M CB -0.066 32.544 32.600 0.017 0.000 1.356 232 M HN 0.073 nan 8.290 nan 0.000 0.406 233 E N -0.386 119.817 120.200 0.005 0.000 2.077 233 E HA -0.256 4.234 4.350 0.234 0.000 0.193 233 E C 1.868 178.471 176.600 0.006 0.000 0.989 233 E CA 1.385 57.789 56.400 0.007 0.000 0.800 233 E CB -0.061 29.634 29.700 -0.008 0.000 0.746 233 E HN 0.400 nan 8.360 nan 0.000 0.452 234 E N 0.536 120.737 120.200 0.002 0.000 2.110 234 E HA -0.146 4.344 4.350 0.234 0.000 0.193 234 E C 1.801 178.408 176.600 0.011 0.000 0.988 234 E CA 1.206 57.609 56.400 0.006 0.000 0.804 234 E CB -0.099 29.605 29.700 0.006 0.000 0.745 234 E HN 0.253 nan 8.360 nan 0.000 0.458 235 A N -0.301 122.527 122.820 0.013 0.000 2.015 235 A HA -0.076 4.384 4.320 0.234 0.000 0.219 235 A C 1.660 179.255 177.584 0.017 0.000 1.163 235 A CA 0.926 52.973 52.037 0.017 0.000 0.646 235 A CB -0.101 18.910 19.000 0.018 0.000 0.806 235 A HN 0.289 nan 8.150 nan 0.000 0.448 236 L N -1.143 120.089 121.223 0.016 0.000 2.664 236 L HA 0.244 4.725 4.340 0.234 0.000 0.233 236 L C 1.137 178.016 176.870 0.015 0.000 1.113 236 L CA 0.159 55.009 54.840 0.017 0.000 0.896 236 L CB -0.687 41.383 42.059 0.018 0.000 1.163 236 L HN 0.325 nan 8.230 nan 0.000 0.497 237 R N 0.585 121.093 120.500 0.013 0.000 2.526 237 R HA 0.146 4.626 4.340 0.234 0.000 0.319 237 R C 1.016 177.322 176.300 0.011 0.000 0.888 237 R CA 1.292 57.399 56.100 0.011 0.000 1.127 237 R CB -0.179 30.127 30.300 0.009 0.000 0.888 237 R HN 0.458 nan 8.270 nan 0.000 0.410 238 G N 2.911 111.717 108.800 0.011 0.000 2.255 238 G HA2 -0.180 3.921 3.960 0.234 0.000 0.196 238 G HA3 -0.180 3.921 3.960 0.234 0.000 0.196 238 G C -0.540 174.366 174.900 0.009 0.000 0.998 238 G CA -0.567 44.539 45.100 0.009 0.000 0.656 238 G HN 0.401 nan 8.290 nan 0.000 0.490 239 L N 1.487 122.716 121.223 0.011 0.000 2.352 239 L HA 0.570 5.050 4.340 0.234 0.000 0.269 239 L C -1.878 174.999 176.870 0.011 0.000 1.034 239 L CA -2.502 52.344 54.840 0.010 0.000 0.806 239 L CB 0.723 42.789 42.059 0.011 0.000 1.244 239 L HN -0.103 nan 8.230 nan 0.000 0.447 240 P HA 0.190 nan 4.420 nan 0.000 0.256 240 P C -0.669 176.638 177.300 0.012 0.000 1.688 240 P CA 0.067 63.172 63.100 0.008 0.000 1.162 240 P CB -0.636 31.065 31.700 0.002 0.000 1.870 241 I N -0.374 120.207 120.570 0.020 0.000 2.382 241 I HA 0.521 4.831 4.170 0.234 0.000 0.285 241 I C 0.114 176.257 176.117 0.045 0.000 1.007 241 I CA -1.136 60.181 61.300 0.027 0.000 1.142 241 I CB 1.994 40.011 38.000 0.029 0.000 1.289 241 I HN -0.098 nan 8.210 nan 0.000 0.453 242 R N 4.479 125.004 120.500 0.042 0.000 2.294 242 R HA 0.384 4.864 4.340 0.234 0.000 0.319 242 R C -1.312 175.036 176.300 0.080 0.000 0.984 242 R CA -0.780 55.355 56.100 0.058 0.000 0.861 242 R CB 1.220 31.539 30.300 0.032 0.000 1.104 242 R HN 0.678 nan 8.270 nan 0.000 0.451 243 Y N 2.954 123.257 120.300 0.005 0.000 2.319 243 Y HA 0.117 4.807 4.550 0.234 0.000 0.328 243 Y C -0.642 175.267 175.900 0.016 0.000 1.133 243 Y CA 0.117 58.221 58.100 0.006 0.000 1.265 243 Y CB 1.090 39.554 38.460 0.006 0.000 1.218 243 Y HN 0.408 nan 8.280 nan 0.000 0.508 244 Q N 5.502 124.774 119.800 -0.881 0.000 2.401 244 Q HA 0.223 4.703 4.340 0.234 0.000 0.260 244 Q C -0.547 175.103 176.000 -0.583 0.000 1.034 244 Q CA -0.545 54.949 55.803 -0.514 0.000 0.737 244 Q CB 1.341 29.924 28.738 -0.259 0.000 1.227 244 Q HN 0.780 nan 8.270 nan 0.000 0.488 245 T N 3.322 117.703 114.554 -0.288 0.000 2.937 245 T HA 0.019 4.509 4.350 0.234 0.000 0.316 245 T C -1.251 173.407 174.700 -0.070 0.000 1.079 245 T CA -0.762 61.285 62.100 -0.089 0.000 1.131 245 T CB 0.186 69.073 68.868 0.031 0.000 1.000 245 T HN 0.338 nan 8.240 nan 0.000 0.549 246 P HA -0.117 nan 4.420 nan 0.000 0.216 246 P C 1.363 178.660 177.300 -0.004 0.000 1.150 246 P CA 1.046 64.142 63.100 -0.008 0.000 0.837 246 P CB -0.151 31.555 31.700 0.011 0.000 0.786 247 A N -0.430 122.395 122.820 0.008 0.000 2.186 247 A HA -0.002 4.458 4.320 0.234 0.000 0.219 247 A C 1.201 178.787 177.584 0.002 0.000 1.159 247 A CA 0.875 52.917 52.037 0.009 0.000 0.680 247 A CB -0.848 18.165 19.000 0.022 0.000 0.787 247 A HN 0.137 nan 8.150 nan 0.000 0.467 248 V N 0.055 119.968 119.914 -0.002 0.000 2.417 248 V HA 0.170 4.430 4.120 0.234 0.000 0.291 248 V C 0.748 176.841 176.094 -0.003 0.000 1.024 248 V CA -0.510 61.789 62.300 -0.001 0.000 0.861 248 V CB 1.621 33.446 31.823 0.002 0.000 0.985 248 V HN 0.447 nan 8.190 nan 0.000 0.436 249 K N 2.352 122.751 120.400 -0.003 0.000 2.305 249 K HA 0.126 4.587 4.320 0.234 0.000 0.199 249 K C 0.361 176.967 176.600 0.010 0.000 1.047 249 K CA 0.770 57.055 56.287 -0.004 0.000 0.976 249 K CB 0.290 32.781 32.500 -0.015 0.000 0.765 249 K HN 0.817 nan 8.250 nan 0.000 0.474 250 S N -0.223 115.488 115.700 0.019 0.000 2.597 250 S HA 0.287 4.897 4.470 0.234 0.000 0.274 250 S C -2.000 172.628 174.600 0.046 0.000 1.132 250 S CA -1.345 56.879 58.200 0.040 0.000 0.835 250 S CB 1.990 65.214 63.200 0.040 0.000 1.092 250 S HN 0.039 nan 8.310 nan 0.000 0.457 251 D N -0.247 120.193 120.400 0.067 0.000 2.857 251 D HA 0.612 5.392 4.640 0.234 0.000 0.227 251 D C -1.586 174.785 176.300 0.119 0.000 1.192 251 D CA -0.131 53.913 54.000 0.073 0.000 0.857 251 D CB 1.561 42.386 40.800 0.041 0.000 1.645 251 D HN 0.674 nan 8.370 nan 0.000 0.482 252 H N 2.071 121.146 119.070 0.007 0.000 3.026 252 H HA 0.349 5.045 4.556 0.234 0.000 0.352 252 H C -0.770 174.561 175.328 0.006 0.000 1.090 252 H CA -0.432 55.618 56.048 0.002 0.000 1.268 252 H CB 1.972 31.728 29.762 -0.010 0.000 1.816 252 H HN 0.457 nan 8.280 nan 0.000 0.518 253 T N 1.523 115.852 114.554 -0.376 0.000 2.989 253 T HA 0.188 4.679 4.350 0.234 0.000 0.250 253 T C 1.430 176.020 174.700 -0.183 0.000 0.981 253 T CA 0.518 62.525 62.100 -0.155 0.000 0.980 253 T CB 0.533 69.342 68.868 -0.099 0.000 1.133 253 T HN 0.806 nan 8.240 nan 0.000 0.489 254 G N 3.090 111.609 108.800 -0.470 0.000 2.212 254 G HA2 -0.329 3.771 3.960 0.234 0.000 0.266 254 G HA3 -0.329 3.771 3.960 0.234 0.000 0.266 254 G C 0.291 175.143 174.900 -0.080 0.000 0.978 254 G CA 0.562 45.555 45.100 -0.179 0.000 0.632 254 G HN 0.825 nan 8.290 nan 0.000 0.537 255 R N 0.631 121.080 120.500 -0.084 0.000 2.532 255 R HA 0.567 5.048 4.340 0.234 0.000 0.272 255 R C 0.227 176.496 176.300 -0.052 0.000 1.032 255 R CA -0.190 55.882 56.100 -0.046 0.000 1.089 255 R CB 0.538 30.821 30.300 -0.028 0.000 1.098 255 R HN 0.413 nan 8.270 nan 0.000 0.526 256 E N 1.683 121.866 120.200 -0.030 0.000 2.383 256 E HA 0.196 4.686 4.350 0.234 0.000 0.257 256 E C -0.688 175.901 176.600 -0.018 0.000 1.079 256 E CA -0.090 56.297 56.400 -0.022 0.000 0.934 256 E CB 0.352 30.044 29.700 -0.014 0.000 0.978 256 E HN 0.471 nan 8.360 nan 0.000 0.462 257 I N 3.026 123.587 120.570 -0.015 0.000 3.074 257 I HA 0.388 4.699 4.170 0.234 0.000 0.310 257 I C -1.478 174.647 176.117 0.014 0.000 1.153 257 I CA -1.177 60.119 61.300 -0.006 0.000 0.993 257 I CB 2.572 40.560 38.000 -0.021 0.000 1.237 257 I HN 0.450 nan 8.210 nan 0.000 0.443 258 V N 3.969 123.891 119.914 0.012 0.000 2.483 258 V HA 0.451 4.712 4.120 0.234 0.000 0.297 258 V C -1.290 174.801 176.094 -0.006 0.000 1.027 258 V CA -0.734 61.569 62.300 0.006 0.000 0.855 258 V CB 1.729 33.551 31.823 -0.002 0.000 0.995 258 V HN 0.554 nan 8.190 nan 0.000 0.424 259 D N 3.686 124.065 120.400 -0.035 0.000 2.225 259 D HA 0.508 5.289 4.640 0.234 0.000 0.248 259 D C -0.617 175.617 176.300 -0.109 0.000 1.096 259 D CA -0.127 53.838 54.000 -0.059 0.000 0.863 259 D CB 2.065 42.842 40.800 -0.038 0.000 1.156 259 D HN 0.282 nan 8.370 nan 0.000 0.450 260 L N 4.258 125.440 121.223 -0.069 0.000 2.343 260 L HA 0.541 5.021 4.340 0.234 0.000 0.278 260 L C -0.798 176.012 176.870 -0.100 0.000 0.996 260 L CA -0.413 54.410 54.840 -0.028 0.000 0.831 260 L CB 0.909 43.032 42.059 0.107 0.000 1.232 260 L HN 0.468 nan 8.230 nan 0.000 0.413 261 M N 3.444 122.990 119.600 -0.091 0.000 2.683 261 M HA 0.572 5.192 4.480 0.234 0.000 0.274 261 M C -1.290 175.036 176.300 0.043 0.000 1.272 261 M CA -0.626 54.606 55.300 -0.112 0.000 0.833 261 M CB 1.668 34.177 32.600 -0.152 0.000 1.708 261 M HN 0.386 nan 8.290 nan 0.000 0.463 262 C N 1.723 121.072 119.300 0.081 0.000 2.605 262 C HA 0.245 4.845 4.460 0.234 0.000 0.404 262 C C 1.789 176.900 174.990 0.202 0.000 1.284 262 C CA 0.016 59.111 59.018 0.128 0.000 2.199 262 C CB -0.556 27.244 27.740 0.100 0.000 2.647 262 C HN 0.983 nan 8.230 nan 0.000 0.604 263 H N 1.465 120.565 119.070 0.050 0.000 2.325 263 H HA -0.272 4.424 4.556 0.233 0.000 0.293 263 H C 2.134 177.492 175.328 0.050 0.000 1.106 263 H CA 1.563 57.644 56.048 0.056 0.000 1.247 263 H CB -0.074 29.709 29.762 0.035 0.000 1.359 263 H HN 0.830 nan 8.280 nan 0.000 0.488 264 A N 0.654 123.556 122.820 0.137 0.000 2.015 264 A HA -0.144 4.316 4.320 0.234 0.000 0.219 264 A C 2.447 180.055 177.584 0.039 0.000 1.163 264 A CA 1.742 53.801 52.037 0.037 0.000 0.646 264 A CB -0.675 18.318 19.000 -0.012 0.000 0.806 264 A HN 0.380 nan 8.150 nan 0.000 0.448 265 T N -0.450 114.145 114.554 0.069 0.000 2.708 265 T HA -0.128 4.362 4.350 0.234 0.000 0.266 265 T C 1.621 176.387 174.700 0.110 0.000 1.037 265 T CA 1.477 63.609 62.100 0.053 0.000 1.146 265 T CB -0.416 68.461 68.868 0.015 0.000 0.865 265 T HN 0.411 nan 8.240 nan 0.000 0.435 266 F N 2.359 122.283 119.950 -0.043 0.000 2.043 266 F HA -0.204 4.463 4.527 0.234 0.000 0.297 266 F C 2.586 178.334 175.800 -0.088 0.000 1.121 266 F CA 1.579 59.543 58.000 -0.059 0.000 1.199 266 F CB -1.298 37.664 39.000 -0.063 0.000 0.968 266 F HN 0.102 nan 8.300 nan 0.000 0.478 267 T N -0.293 114.201 114.554 -0.100 0.000 2.684 267 T HA -0.210 4.280 4.350 0.234 0.000 0.267 267 T C 1.918 176.504 174.700 -0.190 0.000 1.036 267 T CA 2.558 64.511 62.100 -0.245 0.000 1.148 267 T CB -0.832 67.951 68.868 -0.143 0.000 0.863 267 T HN 0.512 nan 8.240 nan 0.000 0.436 268 T N 0.983 115.474 114.554 -0.106 0.000 2.788 268 T HA -0.046 4.444 4.350 0.234 0.000 0.268 268 T C 2.013 176.660 174.700 -0.090 0.000 1.044 268 T CA 0.763 62.808 62.100 -0.092 0.000 1.139 268 T CB -0.241 68.587 68.868 -0.068 0.000 0.867 268 T HN 0.317 nan 8.240 nan 0.000 0.454 269 R N 0.724 121.181 120.500 -0.073 0.000 2.081 269 R HA 0.157 4.638 4.340 0.234 0.000 0.235 269 R C 2.535 178.759 176.300 -0.127 0.000 1.131 269 R CA 1.130 57.196 56.100 -0.057 0.000 0.960 269 R CB -0.684 29.634 30.300 0.029 0.000 0.856 269 R HN 0.360 nan 8.270 nan 0.000 0.436 270 L N 0.592 121.651 121.223 -0.274 0.000 2.187 270 L HA -0.204 4.276 4.340 0.234 0.000 0.213 270 L C 2.060 178.813 176.870 -0.195 0.000 1.100 270 L CA 1.079 55.697 54.840 -0.371 0.000 0.765 270 L CB -0.219 41.393 42.059 -0.746 0.000 0.904 270 L HN 0.240 nan 8.230 nan 0.000 0.437 271 L N -1.621 119.519 121.223 -0.138 0.000 2.307 271 L HA -0.033 4.447 4.340 0.234 0.000 0.211 271 L C 2.342 179.177 176.870 -0.057 0.000 1.099 271 L CA 1.001 55.802 54.840 -0.064 0.000 0.816 271 L CB -0.040 41.991 42.059 -0.046 0.000 0.952 271 L HN 0.325 nan 8.230 nan 0.000 0.455 272 S N -3.349 112.309 115.700 -0.069 0.000 2.613 272 S HA 0.083 4.693 4.470 0.234 0.000 0.235 272 S C 0.954 175.522 174.600 -0.054 0.000 1.073 272 S CA -0.291 57.872 58.200 -0.061 0.000 0.899 272 S CB 0.183 63.346 63.200 -0.063 0.000 0.818 272 S HN 0.119 nan 8.310 nan 0.000 0.484 273 S N 1.556 117.227 115.700 -0.049 0.000 2.565 273 S HA 0.362 4.972 4.470 0.234 0.000 0.276 273 S C 1.050 175.630 174.600 -0.034 0.000 1.326 273 S CA 0.169 58.348 58.200 -0.034 0.000 1.045 273 S CB 1.112 64.301 63.200 -0.019 0.000 0.918 273 S HN 0.441 nan 8.310 nan 0.000 0.505 274 T N 3.711 118.248 114.554 -0.028 0.000 3.067 274 T HA 0.140 4.630 4.350 0.234 0.000 0.261 274 T C 0.609 175.303 174.700 -0.010 0.000 1.110 274 T CA 0.460 62.547 62.100 -0.022 0.000 1.113 274 T CB -0.138 68.715 68.868 -0.025 0.000 0.917 274 T HN 0.603 nan 8.240 nan 0.000 0.499 275 R N 1.893 122.386 120.500 -0.012 0.000 2.565 275 R HA 0.330 4.810 4.340 0.234 0.000 0.286 275 R C -0.485 175.816 176.300 0.001 0.000 1.256 275 R CA -0.317 55.776 56.100 -0.013 0.000 1.238 275 R CB 1.009 31.294 30.300 -0.025 0.000 1.153 275 R HN 0.178 nan 8.270 nan 0.000 0.553 276 V N 5.488 125.412 119.914 0.018 0.000 2.441 276 V HA 0.064 4.325 4.120 0.234 0.000 0.279 276 V C -2.073 174.026 176.094 0.009 0.000 0.990 276 V CA -1.138 61.191 62.300 0.048 0.000 1.116 276 V CB 0.064 31.942 31.823 0.092 0.000 0.977 276 V HN 0.497 nan 8.190 nan 0.000 0.470 277 P HA 0.335 nan 4.420 nan 0.000 0.286 277 P C -0.578 176.586 177.300 -0.227 0.000 1.269 277 P CA -0.224 62.755 63.100 -0.200 0.000 0.787 277 P CB 0.416 31.867 31.700 -0.414 0.000 0.920 278 N N 2.316 120.917 118.700 -0.166 0.000 3.324 278 N HA 0.103 4.983 4.740 0.234 0.000 0.302 278 N C -0.385 175.115 175.510 -0.016 0.000 1.360 278 N CA -0.344 52.685 53.050 -0.034 0.000 1.190 278 N CB -0.251 38.242 38.487 0.010 0.000 1.462 278 N HN 0.485 nan 8.380 nan 0.000 0.532 279 Y N 1.162 121.529 120.300 0.111 0.000 2.811 279 Y HA -0.138 4.553 4.550 0.234 0.000 0.334 279 Y C 1.854 177.797 175.900 0.072 0.000 1.247 279 Y CA 0.266 58.410 58.100 0.074 0.000 1.526 279 Y CB 0.275 38.767 38.460 0.053 0.000 1.284 279 Y HN 0.457 nan 8.280 nan 0.000 0.586 280 N N 1.524 120.355 118.700 0.218 0.000 2.368 280 N HA 0.097 4.978 4.740 0.234 0.000 0.178 280 N C -0.556 175.033 175.510 0.133 0.000 1.076 280 N CA -0.136 53.001 53.050 0.144 0.000 0.889 280 N CB 0.583 39.132 38.487 0.103 0.000 1.040 280 N HN 0.352 nan 8.380 nan 0.000 0.463 281 L N 1.659 122.965 121.223 0.138 0.000 2.333 281 L HA 0.560 5.041 4.340 0.234 0.000 0.280 281 L C -1.487 175.399 176.870 0.027 0.000 1.004 281 L CA -0.724 54.176 54.840 0.101 0.000 0.820 281 L CB 1.633 43.779 42.059 0.145 0.000 1.247 281 L HN 0.021 nan 8.230 nan 0.000 0.416 282 I N 5.375 125.946 120.570 0.002 0.000 2.465 282 I HA 0.500 4.811 4.170 0.234 0.000 0.291 282 I C -1.017 175.081 176.117 -0.030 0.000 1.014 282 I CA -0.827 60.429 61.300 -0.072 0.000 1.093 282 I CB 2.179 40.160 38.000 -0.031 0.000 1.267 282 I HN 0.218 nan 8.210 nan 0.000 0.431 283 V N 6.923 126.794 119.914 -0.073 0.000 2.444 283 V HA 0.401 4.661 4.120 0.234 0.000 0.294 283 V C -0.265 175.798 176.094 -0.052 0.000 1.022 283 V CA -0.491 61.795 62.300 -0.024 0.000 0.850 283 V CB 1.817 33.623 31.823 -0.029 0.000 0.992 283 V HN 0.697 nan 8.190 nan 0.000 0.426 284 M N 4.316 123.908 119.600 -0.014 0.000 2.036 284 M HA 0.456 5.076 4.480 0.234 0.000 0.337 284 M C -0.507 175.753 176.300 -0.067 0.000 1.012 284 M CA -0.561 54.653 55.300 -0.143 0.000 0.962 284 M CB 0.753 33.111 32.600 -0.403 0.000 1.423 284 M HN 0.734 nan 8.290 nan 0.000 0.405 285 D N 3.679 124.077 120.400 -0.003 0.000 2.372 285 D HA 0.023 4.803 4.640 0.234 0.000 0.243 285 D C -0.192 176.139 176.300 0.052 0.000 1.121 285 D CA 1.059 55.076 54.000 0.030 0.000 0.898 285 D CB 0.764 41.582 40.800 0.029 0.000 1.202 285 D HN 0.632 nan 8.370 nan 0.000 0.428 286 E N 1.496 121.714 120.200 0.031 0.000 2.252 286 E HA -0.228 4.262 4.350 0.234 0.000 0.218 286 E C 0.134 176.666 176.600 -0.113 0.000 1.253 286 E CA 0.782 57.165 56.400 -0.028 0.000 0.705 286 E CB -1.918 27.671 29.700 -0.184 0.000 1.172 286 E HN 0.505 nan 8.360 nan 0.000 0.369 287 A N 0.177 122.978 122.820 -0.032 0.000 2.263 287 A HA -0.062 4.398 4.320 0.234 0.000 0.205 287 A C 1.443 179.015 177.584 -0.019 0.000 1.226 287 A CA 1.270 53.212 52.037 -0.159 0.000 0.810 287 A CB -0.763 18.031 19.000 -0.343 0.000 0.784 287 A HN 0.615 nan 8.150 nan 0.000 0.486 288 H N -4.677 114.444 119.070 0.085 0.000 2.592 288 H HA 0.314 5.011 4.556 0.234 0.000 0.265 288 H C 0.540 175.993 175.328 0.209 0.000 0.955 288 H CA -0.614 55.511 56.048 0.128 0.000 1.175 288 H CB -0.393 29.423 29.762 0.090 0.000 1.433 288 H HN 0.375 nan 8.280 nan 0.000 0.537 289 F N 3.929 123.681 119.950 -0.331 0.000 2.549 289 F HA -0.107 4.560 4.527 0.235 0.000 0.400 289 F C 0.792 176.561 175.800 -0.051 0.000 1.011 289 F CA 0.283 58.172 58.000 -0.185 0.000 1.148 289 F CB 0.767 39.659 39.000 -0.180 0.000 0.993 289 F HN 0.375 nan 8.300 nan 0.000 0.540 290 T N 0.542 115.189 114.554 0.155 0.000 3.235 290 T HA -0.012 4.478 4.350 0.234 0.000 0.251 290 T C 0.221 174.731 174.700 -0.317 0.000 1.060 290 T CA -0.597 61.454 62.100 -0.082 0.000 0.949 290 T CB -0.332 68.466 68.868 -0.116 0.000 1.020 290 T HN 0.563 nan 8.240 nan 0.000 0.564 291 D N 2.147 122.150 120.400 -0.663 0.000 2.350 291 D HA 0.131 4.912 4.640 0.234 0.000 0.249 291 D C -1.710 174.160 176.300 -0.717 0.000 1.119 291 D CA -2.045 51.400 54.000 -0.924 0.000 0.886 291 D CB 2.089 41.901 40.800 -1.647 0.000 1.195 291 D HN -0.018 nan 8.370 nan 0.000 0.437 292 P HA -0.075 nan 4.420 nan 0.000 0.218 292 P C 1.416 178.551 177.300 -0.275 0.000 1.148 292 P CA 0.713 63.546 63.100 -0.444 0.000 0.822 292 P CB 0.148 31.596 31.700 -0.419 0.000 0.784 293 C N -1.351 117.774 119.300 -0.292 0.000 2.422 293 C HA -0.060 4.540 4.460 0.234 0.000 0.279 293 C C 2.894 177.813 174.990 -0.119 0.000 1.305 293 C CA 1.335 60.248 59.018 -0.175 0.000 1.757 293 C CB -1.750 25.898 27.740 -0.154 0.000 1.962 293 C HN 0.273 nan 8.230 nan 0.000 0.499 294 S N 0.641 116.235 115.700 -0.176 0.000 2.345 294 S HA -0.116 4.494 4.470 0.234 0.000 0.219 294 S C 1.993 176.551 174.600 -0.069 0.000 1.031 294 S CA 1.476 59.636 58.200 -0.067 0.000 0.984 294 S CB -0.316 62.849 63.200 -0.058 0.000 0.874 294 S HN 0.460 nan 8.310 nan 0.000 0.451 295 V N 2.405 122.278 119.914 -0.070 0.000 2.282 295 V HA -0.275 3.986 4.120 0.234 0.000 0.249 295 V C 2.627 178.757 176.094 0.060 0.000 1.057 295 V CA 1.880 64.208 62.300 0.047 0.000 1.032 295 V CB -1.366 30.508 31.823 0.085 0.000 0.645 295 V HN 0.535 nan 8.190 nan 0.000 0.447 296 A N 0.174 122.999 122.820 0.009 0.000 1.851 296 A HA -0.208 4.252 4.320 0.234 0.000 0.216 296 A C 2.504 180.116 177.584 0.047 0.000 1.195 296 A CA 2.698 54.751 52.037 0.026 0.000 0.622 296 A CB -1.184 17.801 19.000 -0.025 0.000 0.831 296 A HN 0.645 nan 8.150 nan 0.000 0.444 297 A N -0.318 122.506 122.820 0.008 0.000 1.896 297 A HA -0.291 4.169 4.320 0.234 0.000 0.220 297 A C 2.258 179.919 177.584 0.127 0.000 1.206 297 A CA 2.075 54.154 52.037 0.069 0.000 0.647 297 A CB -0.649 18.384 19.000 0.054 0.000 0.828 297 A HN 0.586 nan 8.150 nan 0.000 0.455 298 R N -1.256 119.257 120.500 0.021 0.000 2.105 298 R HA -0.121 4.359 4.340 0.234 0.000 0.239 298 R C 2.432 178.851 176.300 0.198 0.000 1.135 298 R CA 1.156 57.272 56.100 0.026 0.000 0.967 298 R CB -0.673 29.570 30.300 -0.096 0.000 0.861 298 R HN 0.577 nan 8.270 nan 0.000 0.442 299 G N 0.152 109.075 108.800 0.205 0.000 2.421 299 G HA2 -0.330 3.770 3.960 0.234 0.000 0.216 299 G HA3 -0.330 3.770 3.960 0.234 0.000 0.216 299 G C 1.265 176.284 174.900 0.197 0.000 1.171 299 G CA 0.638 45.868 45.100 0.217 0.000 0.775 299 G HN 0.352 nan 8.290 nan 0.000 0.543 300 Y N 1.239 121.585 120.300 0.076 0.000 2.128 300 Y HA -0.152 4.538 4.550 0.233 0.000 0.284 300 Y C 2.621 178.590 175.900 0.115 0.000 1.154 300 Y CA 1.718 59.855 58.100 0.062 0.000 1.149 300 Y CB -0.216 38.234 38.460 -0.016 0.000 0.976 300 Y HN 0.184 nan 8.280 nan 0.000 0.505 301 I N -0.504 120.249 120.570 0.304 0.000 2.163 301 I HA -0.363 3.947 4.170 0.234 0.000 0.243 301 I C 2.837 178.997 176.117 0.071 0.000 1.085 301 I CA 1.803 63.253 61.300 0.250 0.000 1.347 301 I CB -0.733 37.482 38.000 0.358 0.000 1.044 301 I HN 0.336 nan 8.210 nan 0.000 0.408 302 S N 0.050 115.807 115.700 0.095 0.000 2.400 302 S HA -0.220 4.390 4.470 0.234 0.000 0.232 302 S C 2.005 176.605 174.600 -0.000 0.000 1.025 302 S CA 2.279 60.505 58.200 0.043 0.000 0.993 302 S CB -0.539 62.768 63.200 0.178 0.000 0.808 302 S HN 0.460 nan 8.310 nan 0.000 0.478 303 T N 2.081 116.610 114.554 -0.042 0.000 2.857 303 T HA 0.091 4.581 4.350 0.234 0.000 0.266 303 T C 2.019 176.629 174.700 -0.150 0.000 1.048 303 T CA 0.716 62.757 62.100 -0.099 0.000 1.139 303 T CB -0.184 68.603 68.868 -0.134 0.000 0.874 303 T HN 0.284 nan 8.240 nan 0.000 0.455 304 R N 0.853 121.223 120.500 -0.217 0.000 2.092 304 R HA 0.030 4.510 4.340 0.234 0.000 0.231 304 R C 2.451 178.710 176.300 -0.067 0.000 1.119 304 R CA 0.655 56.660 56.100 -0.159 0.000 0.970 304 R CB -1.160 29.063 30.300 -0.128 0.000 0.864 304 R HN 0.320 nan 8.270 nan 0.000 0.440 305 V N 1.038 120.918 119.914 -0.056 0.000 2.307 305 V HA -0.229 4.031 4.120 0.234 0.000 0.245 305 V C 2.374 178.445 176.094 -0.038 0.000 1.045 305 V CA 2.089 64.361 62.300 -0.046 0.000 1.024 305 V CB -0.456 31.324 31.823 -0.072 0.000 0.651 305 V HN 0.272 nan 8.190 nan 0.000 0.449 306 E N -0.120 120.058 120.200 -0.036 0.000 2.204 306 E HA -0.254 4.236 4.350 0.234 0.000 0.195 306 E C 1.982 178.565 176.600 -0.028 0.000 0.990 306 E CA 1.421 57.806 56.400 -0.026 0.000 0.821 306 E CB -0.383 29.306 29.700 -0.019 0.000 0.750 306 E HN 0.479 nan 8.360 nan 0.000 0.477 307 M N -0.862 118.715 119.600 -0.037 0.000 2.267 307 M HA -0.020 4.600 4.480 0.234 0.000 0.263 307 M C 1.555 177.844 176.300 -0.019 0.000 1.063 307 M CA 1.857 57.137 55.300 -0.032 0.000 1.090 307 M CB -0.034 32.539 32.600 -0.044 0.000 1.392 307 M HN 0.372 nan 8.290 nan 0.000 0.422 308 G N -1.401 107.389 108.800 -0.016 0.000 2.175 308 G HA2 -0.299 3.801 3.960 0.234 0.000 0.244 308 G HA3 -0.299 3.801 3.960 0.234 0.000 0.244 308 G C 0.837 175.738 174.900 0.002 0.000 0.982 308 G CA 0.646 45.742 45.100 -0.006 0.000 0.641 308 G HN 0.439 nan 8.290 nan 0.000 0.527 309 E N 0.354 120.554 120.200 -0.000 0.000 2.158 309 E HA 0.535 5.025 4.350 0.234 0.000 0.191 309 E C 1.519 178.140 176.600 0.035 0.000 0.982 309 E CA 1.533 57.942 56.400 0.016 0.000 0.823 309 E CB 0.061 29.768 29.700 0.011 0.000 0.766 309 E HN 1.122 nan 8.360 nan 0.000 0.468 310 A N -0.622 122.214 122.820 0.027 0.000 2.430 310 A HA 0.849 5.309 4.320 0.234 0.000 0.300 310 A C -0.920 176.678 177.584 0.023 0.000 1.124 310 A CA -0.286 51.779 52.037 0.047 0.000 0.766 310 A CB 1.632 20.671 19.000 0.064 0.000 1.328 310 A HN 0.133 nan 8.150 nan 0.000 0.424 311 A N -0.358 122.482 122.820 0.034 0.000 2.337 311 A HA 0.912 5.372 4.320 0.234 0.000 0.331 311 A C -0.166 177.399 177.584 -0.031 0.000 1.137 311 A CA -0.026 52.007 52.037 -0.006 0.000 0.807 311 A CB 1.276 20.287 19.000 0.019 0.000 1.250 311 A HN 2.457 nan 8.150 nan 0.000 0.468 312 A N 1.173 123.928 122.820 -0.108 0.000 2.486 312 A HA 0.752 5.212 4.320 0.234 0.000 0.300 312 A C -1.143 176.314 177.584 -0.212 0.000 1.048 312 A CA -0.300 51.654 52.037 -0.138 0.000 0.696 312 A CB 0.938 19.820 19.000 -0.195 0.000 1.278 312 A HN 0.749 nan 8.150 nan 0.000 0.405 313 I N 1.939 122.458 120.570 -0.085 0.000 2.466 313 I HA 0.453 4.763 4.170 0.234 0.000 0.289 313 I C -1.487 174.772 176.117 0.236 0.000 1.026 313 I CA -0.357 60.917 61.300 -0.043 0.000 1.078 313 I CB 1.854 39.820 38.000 -0.057 0.000 1.249 313 I HN 0.481 nan 8.210 nan 0.000 0.429 314 F N 6.341 126.228 119.950 -0.105 0.000 2.403 314 F HA 0.523 5.190 4.527 0.233 0.000 0.355 314 F C -0.009 175.765 175.800 -0.042 0.000 1.119 314 F CA -1.181 56.762 58.000 -0.094 0.000 1.007 314 F CB 1.524 40.447 39.000 -0.129 0.000 1.194 314 F HN 0.205 nan 8.300 nan 0.000 0.443 315 M N 3.203 122.879 119.600 0.127 0.000 2.180 315 M HA 0.565 5.185 4.480 0.234 0.000 0.350 315 M C -0.042 176.321 176.300 0.104 0.000 1.125 315 M CA -0.224 55.126 55.300 0.083 0.000 1.031 315 M CB 2.070 34.694 32.600 0.040 0.000 1.623 315 M HN 0.576 nan 8.290 nan 0.000 0.451 316 T N 0.739 115.360 114.554 0.112 0.000 3.168 316 T HA 0.438 4.928 4.350 0.234 0.000 0.373 316 T C 0.029 174.773 174.700 0.073 0.000 1.681 316 T CA -0.064 62.130 62.100 0.157 0.000 1.135 316 T CB 1.117 70.147 68.868 0.270 0.000 1.477 316 T HN 0.719 nan 8.240 nan 0.000 0.480 317 A N 2.272 125.101 122.820 0.015 0.000 2.067 317 A HA 0.275 4.736 4.320 0.234 0.000 0.217 317 A C 1.298 178.862 177.584 -0.032 0.000 1.156 317 A CA 1.539 53.574 52.037 -0.005 0.000 0.683 317 A CB -0.354 18.631 19.000 -0.025 0.000 0.808 317 A HN 1.326 nan 8.150 nan 0.000 0.455 318 T N -1.409 113.095 114.554 -0.084 0.000 3.331 318 T HA 0.529 5.019 4.350 0.234 0.000 0.381 318 T C -3.107 171.624 174.700 0.051 0.000 1.656 318 T CA -2.225 59.839 62.100 -0.059 0.000 1.453 318 T CB 0.889 69.664 68.868 -0.155 0.000 1.066 318 T HN -0.064 nan 8.240 nan 0.000 0.655 319 P HA 0.158 nan 4.420 nan 0.000 0.264 319 P C -2.449 174.958 177.300 0.177 0.000 1.183 319 P CA -0.779 62.427 63.100 0.177 0.000 0.763 319 P CB -0.380 31.418 31.700 0.163 0.000 0.807 320 P HA -0.045 nan 4.420 nan 0.000 0.260 320 P C 1.095 178.452 177.300 0.094 0.000 1.172 320 P CA 1.733 64.956 63.100 0.206 0.000 0.760 320 P CB -0.054 31.831 31.700 0.309 0.000 0.773 321 G N 1.964 110.792 108.800 0.046 0.000 2.234 321 G HA2 -0.243 3.858 3.960 0.234 0.000 0.235 321 G HA3 -0.243 3.858 3.960 0.234 0.000 0.235 321 G C 0.311 175.217 174.900 0.010 0.000 0.997 321 G CA 0.193 45.291 45.100 -0.003 0.000 0.623 321 G HN 0.761 nan 8.290 nan 0.000 0.514 322 S N 0.267 115.985 115.700 0.030 0.000 2.576 322 S HA 0.564 5.174 4.470 0.234 0.000 0.276 322 S C 0.896 175.497 174.600 0.002 0.000 1.339 322 S CA 1.024 59.234 58.200 0.016 0.000 1.039 322 S CB 1.673 64.885 63.200 0.021 0.000 0.902 322 S HN 1.435 nan 8.310 nan 0.000 0.516 323 T N -2.982 111.567 114.554 -0.009 0.000 3.328 323 T HA 0.196 4.686 4.350 0.234 0.000 0.305 323 T C -0.526 174.156 174.700 -0.030 0.000 0.939 323 T CA -0.436 61.653 62.100 -0.017 0.000 0.950 323 T CB -0.130 68.735 68.868 -0.006 0.000 1.182 323 T HN 0.581 nan 8.240 nan 0.000 0.545 324 D N 3.650 124.029 120.400 -0.035 0.000 2.325 324 D HA 0.260 5.040 4.640 0.234 0.000 0.251 324 D C -1.493 174.731 176.300 -0.126 0.000 1.196 324 D CA -2.130 51.847 54.000 -0.039 0.000 0.866 324 D CB 1.971 42.765 40.800 -0.009 0.000 1.101 324 D HN 0.080 nan 8.370 nan 0.000 0.476 325 P HA 0.087 nan 4.420 nan 0.000 0.249 325 P C -0.138 176.694 177.300 -0.779 0.000 1.229 325 P CA 0.077 62.875 63.100 -0.503 0.000 0.788 325 P CB 0.015 31.347 31.700 -0.614 0.000 1.072 326 F N 0.700 120.560 119.950 -0.150 0.000 2.761 326 F HA 0.398 5.065 4.527 0.233 0.000 0.367 326 F C -2.076 173.654 175.800 -0.116 0.000 1.386 326 F CA -2.445 55.461 58.000 -0.157 0.000 1.177 326 F CB -0.089 38.835 39.000 -0.127 0.000 1.092 326 F HN -0.139 nan 8.300 nan 0.000 0.517 327 P HA 0.069 nan 4.420 nan 0.000 0.274 327 P C 0.044 177.345 177.300 0.002 0.000 1.260 327 P CA -0.325 62.772 63.100 -0.005 0.000 0.793 327 P CB 0.701 32.379 31.700 -0.037 0.000 1.048 328 Q N 0.376 120.172 119.800 -0.006 0.000 2.443 328 Q HA 0.457 4.937 4.340 0.234 0.000 0.232 328 Q C -0.543 175.441 176.000 -0.026 0.000 1.026 328 Q CA 0.362 56.153 55.803 -0.020 0.000 0.924 328 Q CB 0.235 28.948 28.738 -0.041 0.000 1.256 328 Q HN 0.582 nan 8.270 nan 0.000 0.519 329 S N 0.619 116.304 115.700 -0.025 0.000 2.550 329 S HA 0.309 4.920 4.470 0.234 0.000 0.270 329 S C 0.306 174.907 174.600 0.001 0.000 1.145 329 S CA -0.660 57.536 58.200 -0.006 0.000 0.852 329 S CB 0.965 64.169 63.200 0.006 0.000 1.119 329 S HN 0.777 nan 8.310 nan 0.000 0.465 330 N N 1.315 120.032 118.700 0.028 0.000 2.104 330 N HA -0.093 4.787 4.740 0.234 0.000 0.190 330 N C 0.106 175.653 175.510 0.063 0.000 1.024 330 N CA 1.256 54.340 53.050 0.058 0.000 0.853 330 N CB 0.000 38.543 38.487 0.093 0.000 1.008 330 N HN 0.626 nan 8.380 nan 0.000 0.424 331 S N 0.524 116.243 115.700 0.033 0.000 2.568 331 S HA 0.491 5.101 4.470 0.234 0.000 0.302 331 S C -2.671 171.920 174.600 -0.016 0.000 1.082 331 S CA -1.145 57.048 58.200 -0.012 0.000 1.009 331 S CB 2.135 65.323 63.200 -0.021 0.000 1.069 331 S HN 0.142 nan 8.310 nan 0.000 0.500 332 P HA 0.149 nan 4.420 nan 0.000 0.262 332 P C -1.039 176.254 177.300 -0.012 0.000 1.182 332 P CA 0.357 63.433 63.100 -0.040 0.000 0.761 332 P CB 0.106 31.757 31.700 -0.081 0.000 0.795 333 I N 2.263 122.840 120.570 0.011 0.000 2.378 333 I HA 0.194 4.504 4.170 0.234 0.000 0.291 333 I C 0.919 177.065 176.117 0.049 0.000 0.992 333 I CA -0.713 60.615 61.300 0.046 0.000 1.154 333 I CB 1.564 39.604 38.000 0.067 0.000 1.315 333 I HN 0.283 nan 8.210 nan 0.000 0.448 334 E N 5.962 126.196 120.200 0.056 0.000 2.180 334 E HA 0.088 4.578 4.350 0.234 0.000 0.283 334 E C -1.071 175.596 176.600 0.112 0.000 1.061 334 E CA -0.559 55.871 56.400 0.050 0.000 0.861 334 E CB 0.637 30.352 29.700 0.025 0.000 1.056 334 E HN 0.392 nan 8.360 nan 0.000 0.407 335 D N 4.712 125.186 120.400 0.124 0.000 2.225 335 D HA 0.314 5.094 4.640 0.234 0.000 0.248 335 D C -0.217 176.192 176.300 0.181 0.000 1.096 335 D CA 0.004 54.156 54.000 0.253 0.000 0.863 335 D CB 1.052 41.995 40.800 0.238 0.000 1.156 335 D HN 0.410 nan 8.370 nan 0.000 0.450 336 I N 1.614 122.295 120.570 0.185 0.000 2.497 336 I HA 0.102 4.412 4.170 0.234 0.000 0.284 336 I C 0.025 175.949 176.117 -0.322 0.000 1.060 336 I CA -0.562 60.690 61.300 -0.080 0.000 1.071 336 I CB 2.035 39.919 38.000 -0.194 0.000 1.216 336 I HN 0.140 nan 8.210 nan 0.000 0.442 337 E N 7.575 127.490 120.200 -0.476 0.000 2.130 337 E HA 0.435 4.925 4.350 0.234 0.000 0.284 337 E C -0.760 175.479 176.600 -0.603 0.000 1.018 337 E CA -0.448 55.397 56.400 -0.925 0.000 0.817 337 E CB 1.034 30.288 29.700 -0.744 0.000 1.078 337 E HN 0.453 nan 8.360 nan 0.000 0.396 338 R N 3.668 123.806 120.500 -0.604 0.000 2.594 338 R HA 0.077 4.557 4.340 0.234 0.000 0.265 338 R C -1.185 174.936 176.300 -0.299 0.000 1.070 338 R CA -0.653 55.166 56.100 -0.469 0.000 0.909 338 R CB 1.638 31.529 30.300 -0.682 0.000 1.243 338 R HN 0.657 nan 8.270 nan 0.000 0.455 339 E N 3.924 124.031 120.200 -0.155 0.000 2.465 339 E HA 0.049 4.540 4.350 0.234 0.000 0.260 339 E C -0.861 175.910 176.600 0.285 0.000 0.980 339 E CA 0.465 56.886 56.400 0.036 0.000 0.927 339 E CB 0.521 30.254 29.700 0.055 0.000 0.934 339 E HN 0.341 nan 8.360 nan 0.000 0.459 340 I N 5.928 126.649 120.570 0.251 0.000 2.582 340 I HA 0.275 4.585 4.170 0.234 0.000 0.292 340 I C -2.256 173.855 176.117 -0.009 0.000 1.066 340 I CA -2.621 58.797 61.300 0.197 0.000 1.053 340 I CB 2.140 40.171 38.000 0.053 0.000 1.241 340 I HN 0.452 nan 8.210 nan 0.000 0.421 341 P HA 0.083 nan 4.420 nan 0.000 0.266 341 P C -0.595 176.723 177.300 0.030 0.000 1.195 341 P CA 0.084 62.943 63.100 -0.401 0.000 0.768 341 P CB 0.525 31.698 31.700 -0.879 0.000 0.838 342 E N 0.998 121.234 120.200 0.059 0.000 2.562 342 E HA 0.217 4.707 4.350 0.234 0.000 0.214 342 E C 0.376 177.020 176.600 0.073 0.000 0.979 342 E CA 0.029 56.487 56.400 0.097 0.000 1.002 342 E CB 0.417 30.168 29.700 0.086 0.000 1.048 342 E HN 0.311 nan 8.360 nan 0.000 0.488 343 R N -0.653 119.903 120.500 0.093 0.000 3.132 343 R HA 0.544 5.024 4.340 0.234 0.000 0.257 343 R C -0.537 175.868 176.300 0.174 0.000 1.203 343 R CA -0.867 55.282 56.100 0.083 0.000 1.008 343 R CB 0.621 30.958 30.300 0.063 0.000 1.378 343 R HN -0.119 nan 8.270 nan 0.000 0.448 344 S N 0.361 116.108 115.700 0.078 0.000 2.580 344 S HA 0.240 4.851 4.470 0.234 0.000 0.266 344 S C -0.812 173.904 174.600 0.192 0.000 1.354 344 S CA -0.017 58.184 58.200 0.003 0.000 1.008 344 S CB 0.096 63.223 63.200 -0.122 0.000 0.898 344 S HN 0.479 nan 8.310 nan 0.000 0.555 345 W N 0.790 122.039 121.300 -0.084 0.000 3.074 345 W HA 0.621 5.421 4.660 0.234 0.000 0.332 345 W C -0.297 176.220 176.519 -0.003 0.000 1.253 345 W CA -0.731 56.592 57.345 -0.036 0.000 1.180 345 W CB 0.499 29.896 29.460 -0.106 0.000 1.445 345 W HN 0.560 nan 8.180 nan 0.000 0.573 346 N N -0.142 118.684 118.700 0.211 0.000 2.168 346 N HA 0.223 5.103 4.740 0.234 0.000 0.216 346 N C -0.076 175.556 175.510 0.204 0.000 1.259 346 N CA 0.820 53.923 53.050 0.088 0.000 0.902 346 N CB 0.832 39.340 38.487 0.035 0.000 1.079 346 N HN 0.701 nan 8.380 nan 0.000 0.507 347 T N -5.605 109.155 114.554 0.344 0.000 2.653 347 T HA 0.527 5.018 4.350 0.234 0.000 0.306 347 T C 0.708 175.580 174.700 0.288 0.000 1.426 347 T CA -0.163 62.099 62.100 0.271 0.000 1.008 347 T CB 0.955 69.913 68.868 0.149 0.000 1.692 347 T HN 0.303 nan 8.240 nan 0.000 0.483 348 G N -0.103 108.772 108.800 0.124 0.000 2.200 348 G HA2 -0.272 3.828 3.960 0.234 0.000 0.268 348 G HA3 -0.272 3.828 3.960 0.234 0.000 0.268 348 G C 0.158 174.917 174.900 -0.235 0.000 0.986 348 G CA 0.901 45.977 45.100 -0.039 0.000 0.677 348 G HN 0.750 nan 8.290 nan 0.000 0.532 349 F N 0.667 120.616 119.950 -0.002 0.000 2.805 349 F HA 0.279 4.946 4.527 0.233 0.000 0.317 349 F C 1.501 177.086 175.800 -0.358 0.000 1.146 349 F CA -0.292 57.539 58.000 -0.283 0.000 1.265 349 F CB 0.560 39.161 39.000 -0.666 0.000 0.992 349 F HN -0.059 nan 8.300 nan 0.000 0.511 350 D N 1.204 121.631 120.400 0.045 0.000 2.191 350 D HA -0.290 4.490 4.640 0.234 0.000 0.190 350 D C 2.292 178.626 176.300 0.057 0.000 1.007 350 D CA 1.861 55.908 54.000 0.077 0.000 0.865 350 D CB -0.571 40.298 40.800 0.115 0.000 0.929 350 D HN 0.555 nan 8.370 nan 0.000 0.447 351 W N 1.491 122.844 121.300 0.089 0.000 2.321 351 W HA -0.200 4.599 4.660 0.233 0.000 0.285 351 W C 1.787 178.385 176.519 0.131 0.000 1.213 351 W CA 0.435 57.828 57.345 0.080 0.000 1.205 351 W CB -1.226 28.237 29.460 0.005 0.000 1.134 351 W HN 0.046 nan 8.180 nan 0.000 0.549 352 I N 2.110 122.296 120.570 -0.641 0.000 2.086 352 I HA -0.285 4.025 4.170 0.234 0.000 0.233 352 I C 2.853 179.028 176.117 0.096 0.000 1.060 352 I CA 2.832 63.843 61.300 -0.480 0.000 1.326 352 I CB -1.196 36.363 38.000 -0.734 0.000 1.067 352 I HN -0.065 nan 8.210 nan 0.000 0.398 353 T N -1.999 112.623 114.554 0.114 0.000 2.915 353 T HA -0.118 4.372 4.350 0.234 0.000 0.269 353 T C 1.425 176.248 174.700 0.206 0.000 1.071 353 T CA 1.119 63.347 62.100 0.213 0.000 1.132 353 T CB -0.427 68.546 68.868 0.175 0.000 0.878 353 T HN 0.189 nan 8.240 nan 0.000 0.479 354 D N 0.497 121.006 120.400 0.182 0.000 2.178 354 D HA 0.000 4.780 4.640 0.234 0.000 0.202 354 D C 0.469 176.882 176.300 0.188 0.000 0.974 354 D CA 0.442 54.542 54.000 0.167 0.000 0.841 354 D CB -0.588 40.309 40.800 0.163 0.000 0.953 354 D HN 0.542 nan 8.370 nan 0.000 0.478 355 Y N 2.357 122.734 120.300 0.129 0.000 2.721 355 Y HA -0.100 4.589 4.550 0.232 0.000 0.329 355 Y C 1.004 176.942 175.900 0.064 0.000 1.211 355 Y CA 0.339 58.504 58.100 0.107 0.000 1.512 355 Y CB 0.462 39.001 38.460 0.131 0.000 1.249 355 Y HN -0.110 nan 8.280 nan 0.000 0.549 356 Q N 5.511 124.977 119.800 -0.557 0.000 2.253 356 Q HA 0.246 4.726 4.340 0.234 0.000 0.210 356 Q C 0.320 176.006 176.000 -0.523 0.000 0.907 356 Q CA 0.544 56.110 55.803 -0.396 0.000 0.948 356 Q CB 0.343 28.939 28.738 -0.237 0.000 1.033 356 Q HN 0.923 nan 8.270 nan 0.000 0.471 357 G N 0.192 108.482 108.800 -0.850 0.000 2.827 357 G HA2 0.427 4.528 3.960 0.234 0.000 0.296 357 G HA3 0.427 4.528 3.960 0.234 0.000 0.296 357 G C -1.227 173.503 174.900 -0.282 0.000 1.362 357 G CA -0.878 43.908 45.100 -0.522 0.000 0.809 357 G HN -0.030 nan 8.290 nan 0.000 0.522 358 K N 0.449 120.684 120.400 -0.276 0.000 2.322 358 K HA 0.534 4.994 4.320 0.234 0.000 0.283 358 K C -0.411 176.107 176.600 -0.136 0.000 1.042 358 K CA 0.114 56.157 56.287 -0.408 0.000 0.958 358 K CB 1.141 33.169 32.500 -0.787 0.000 0.984 358 K HN 0.341 nan 8.250 nan 0.000 0.473 359 T N 0.995 115.400 114.554 -0.249 0.000 2.924 359 T HA 0.416 4.907 4.350 0.234 0.000 0.291 359 T C -0.671 174.064 174.700 0.058 0.000 1.045 359 T CA -0.815 61.205 62.100 -0.133 0.000 1.015 359 T CB 1.675 70.318 68.868 -0.375 0.000 1.103 359 T HN 0.171 nan 8.240 nan 0.000 0.496 360 V N 2.151 122.117 119.914 0.086 0.000 2.448 360 V HA 0.487 4.747 4.120 0.234 0.000 0.295 360 V C -1.217 174.988 176.094 0.185 0.000 1.025 360 V CA -0.885 61.430 62.300 0.024 0.000 0.859 360 V CB 1.651 33.404 31.823 -0.115 0.000 0.988 360 V HN 0.797 nan 8.190 nan 0.000 0.431 361 W N 6.545 127.823 121.300 -0.037 0.000 2.424 361 W HA 0.612 5.413 4.660 0.235 0.000 0.318 361 W C -1.491 174.999 176.519 -0.049 0.000 1.016 361 W CA -2.071 55.324 57.345 0.084 0.000 1.268 361 W CB 1.459 31.021 29.460 0.171 0.000 1.297 361 W HN 0.410 nan 8.180 nan 0.000 0.428 362 F N 5.379 125.638 119.950 0.515 0.000 2.410 362 F HA 0.379 5.045 4.527 0.232 0.000 0.348 362 F C 0.814 176.834 175.800 0.366 0.000 1.106 362 F CA -0.398 57.807 58.000 0.341 0.000 1.163 362 F CB 0.834 39.984 39.000 0.249 0.000 1.129 362 F HN 0.088 nan 8.300 nan 0.000 0.516 363 V N 1.531 121.635 119.914 0.317 0.000 2.960 363 V HA 0.574 4.834 4.120 0.234 0.000 0.315 363 V C -2.294 173.895 176.094 0.158 0.000 1.087 363 V CA -2.062 60.345 62.300 0.178 0.000 0.982 363 V CB 1.933 33.740 31.823 -0.026 0.000 1.039 363 V HN 0.514 nan 8.190 nan 0.000 0.437 364 P HA 0.128 nan 4.420 nan 0.000 0.245 364 P C 0.225 177.554 177.300 0.049 0.000 1.212 364 P CA 0.898 64.050 63.100 0.087 0.000 0.774 364 P CB 0.115 31.855 31.700 0.067 0.000 0.999 365 S N -2.263 113.457 115.700 0.033 0.000 2.586 365 S HA 0.246 4.856 4.470 0.234 0.000 0.277 365 S C 0.534 175.131 174.600 -0.006 0.000 1.131 365 S CA -0.765 57.441 58.200 0.010 0.000 0.848 365 S CB -0.061 63.136 63.200 -0.005 0.000 1.091 365 S HN -0.235 nan 8.310 nan 0.000 0.453 366 I N 1.888 122.455 120.570 -0.005 0.000 2.113 366 I HA -0.217 4.093 4.170 0.234 0.000 0.242 366 I C 2.754 178.854 176.117 -0.029 0.000 1.057 366 I CA 1.988 63.280 61.300 -0.014 0.000 1.314 366 I CB -0.426 37.571 38.000 -0.004 0.000 1.022 366 I HN 0.839 nan 8.210 nan 0.000 0.408 367 K N 1.224 121.610 120.400 -0.023 0.000 2.032 367 K HA -0.205 4.255 4.320 0.234 0.000 0.209 367 K C 2.195 178.770 176.600 -0.042 0.000 1.048 367 K CA 1.982 58.253 56.287 -0.026 0.000 0.927 367 K CB -0.396 32.096 32.500 -0.014 0.000 0.712 367 K HN 0.359 nan 8.250 nan 0.000 0.441 368 A N 0.649 123.445 122.820 -0.040 0.000 1.902 368 A HA -0.087 4.373 4.320 0.234 0.000 0.217 368 A C 2.466 179.980 177.584 -0.116 0.000 1.181 368 A CA 2.116 54.119 52.037 -0.057 0.000 0.623 368 A CB -1.186 17.797 19.000 -0.030 0.000 0.818 368 A HN 0.539 nan 8.150 nan 0.000 0.443 369 G N 0.162 108.893 108.800 -0.115 0.000 2.440 369 G HA2 -0.304 3.796 3.960 0.234 0.000 0.218 369 G HA3 -0.304 3.796 3.960 0.234 0.000 0.218 369 G C 1.375 176.177 174.900 -0.164 0.000 1.154 369 G CA 1.193 46.193 45.100 -0.165 0.000 0.767 369 G HN 0.550 nan 8.290 nan 0.000 0.552 370 N N 1.486 120.120 118.700 -0.111 0.000 2.043 370 N HA -0.096 4.784 4.740 0.234 0.000 0.193 370 N C 1.771 177.203 175.510 -0.130 0.000 1.037 370 N CA 1.364 54.352 53.050 -0.103 0.000 0.851 370 N CB -0.549 37.896 38.487 -0.069 0.000 1.027 370 N HN 0.215 nan 8.380 nan 0.000 0.422 371 D N 0.682 121.009 120.400 -0.121 0.000 2.177 371 D HA -0.176 4.604 4.640 0.234 0.000 0.189 371 D C 2.070 178.259 176.300 -0.186 0.000 1.002 371 D CA 1.107 55.031 54.000 -0.127 0.000 0.845 371 D CB -0.497 40.248 40.800 -0.092 0.000 0.960 371 D HN 0.186 nan 8.370 nan 0.000 0.447 372 I N 1.070 121.494 120.570 -0.244 0.000 2.202 372 I HA -0.198 4.112 4.170 0.234 0.000 0.242 372 I C 2.434 178.344 176.117 -0.344 0.000 1.091 372 I CA 1.097 62.188 61.300 -0.348 0.000 1.368 372 I CB -0.489 37.063 38.000 -0.746 0.000 1.058 372 I HN -0.048 nan 8.210 nan 0.000 0.410 373 A N 0.332 122.979 122.820 -0.288 0.000 1.859 373 A HA -0.342 4.118 4.320 0.234 0.000 0.217 373 A C 2.186 179.647 177.584 -0.204 0.000 1.198 373 A CA 2.548 54.457 52.037 -0.213 0.000 0.629 373 A CB -1.355 17.555 19.000 -0.149 0.000 0.830 373 A HN 0.521 nan 8.150 nan 0.000 0.446 374 N N -1.134 117.454 118.700 -0.186 0.000 2.096 374 N HA -0.245 4.635 4.740 0.234 0.000 0.195 374 N C 1.745 177.107 175.510 -0.247 0.000 1.017 374 N CA 2.073 55.017 53.050 -0.178 0.000 0.870 374 N CB -0.458 37.937 38.487 -0.153 0.000 1.024 374 N HN 0.566 nan 8.380 nan 0.000 0.434 375 C N -0.704 118.389 119.300 -0.345 0.000 2.508 375 C HA 0.040 4.640 4.460 0.234 0.000 0.280 375 C C 2.465 177.129 174.990 -0.543 0.000 1.262 375 C CA 0.203 58.889 59.018 -0.553 0.000 1.706 375 C CB -1.356 25.860 27.740 -0.873 0.000 2.078 375 C HN 0.500 nan 8.230 nan 0.000 0.480 376 L N 1.356 122.309 121.223 -0.451 0.000 2.021 376 L HA -0.173 4.307 4.340 0.234 0.000 0.215 376 L C 2.691 179.426 176.870 -0.225 0.000 1.074 376 L CA 1.907 56.548 54.840 -0.332 0.000 0.760 376 L CB -1.114 40.729 42.059 -0.361 0.000 0.889 376 L HN 0.389 nan 8.230 nan 0.000 0.433 377 R N -0.953 119.433 120.500 -0.189 0.000 2.120 377 R HA -0.162 4.318 4.340 0.234 0.000 0.234 377 R C 2.209 178.437 176.300 -0.121 0.000 1.123 377 R CA 0.945 56.974 56.100 -0.119 0.000 0.975 377 R CB -0.290 29.950 30.300 -0.099 0.000 0.866 377 R HN 0.355 nan 8.270 nan 0.000 0.446 378 K N 0.077 120.374 120.400 -0.171 0.000 2.089 378 K HA -0.137 4.324 4.320 0.234 0.000 0.210 378 K C 1.920 178.444 176.600 -0.126 0.000 1.048 378 K CA 1.435 57.627 56.287 -0.158 0.000 0.926 378 K CB -0.159 32.209 32.500 -0.221 0.000 0.714 378 K HN 0.010 nan 8.250 nan 0.000 0.448 379 S N -0.917 114.701 115.700 -0.138 0.000 2.603 379 S HA 0.077 4.687 4.470 0.234 0.000 0.220 379 S C 0.555 175.137 174.600 -0.030 0.000 0.967 379 S CA 0.682 58.834 58.200 -0.079 0.000 0.920 379 S CB 0.216 63.372 63.200 -0.074 0.000 0.773 379 S HN 0.586 nan 8.310 nan 0.000 0.529 380 G N 1.922 110.703 108.800 -0.033 0.000 2.291 380 G HA2 -0.170 3.930 3.960 0.234 0.000 0.271 380 G HA3 -0.170 3.930 3.960 0.234 0.000 0.271 380 G C -0.425 174.495 174.900 0.033 0.000 1.099 380 G CA -0.303 44.797 45.100 -0.002 0.000 0.919 380 G HN 0.306 nan 8.290 nan 0.000 0.496 381 K N 0.249 120.669 120.400 0.033 0.000 2.274 381 K HA 0.356 4.817 4.320 0.234 0.000 0.262 381 K C 0.635 177.308 176.600 0.122 0.000 0.961 381 K CA -0.843 55.508 56.287 0.107 0.000 0.833 381 K CB 1.442 33.993 32.500 0.085 0.000 1.102 381 K HN 0.384 nan 8.250 nan 0.000 0.436 382 R N 1.470 122.076 120.500 0.177 0.000 2.291 382 R HA 0.130 4.610 4.340 0.234 0.000 0.333 382 R C 0.197 176.655 176.300 0.263 0.000 1.082 382 R CA -0.267 55.942 56.100 0.181 0.000 0.948 382 R CB 0.346 30.755 30.300 0.183 0.000 1.009 382 R HN 0.275 nan 8.270 nan 0.000 0.460 383 V N 4.883 124.902 119.914 0.174 0.000 2.555 383 V HA 0.539 4.799 4.120 0.234 0.000 0.302 383 V C -0.400 175.736 176.094 0.071 0.000 1.038 383 V CA -0.827 61.579 62.300 0.177 0.000 0.887 383 V CB 1.561 33.455 31.823 0.120 0.000 0.991 383 V HN 0.601 nan 8.190 nan 0.000 0.434 384 I N 6.047 126.629 120.570 0.020 0.000 2.377 384 I HA 0.473 4.783 4.170 0.234 0.000 0.293 384 I C 0.070 176.136 176.117 -0.085 0.000 0.987 384 I CA -0.400 60.852 61.300 -0.080 0.000 1.185 384 I CB 1.776 39.641 38.000 -0.224 0.000 1.341 384 I HN 0.650 nan 8.210 nan 0.000 0.455 385 Q N 6.626 126.388 119.800 -0.064 0.000 2.245 385 Q HA 0.725 5.206 4.340 0.234 0.000 0.256 385 Q C -1.257 174.731 176.000 -0.021 0.000 0.942 385 Q CA -0.765 55.008 55.803 -0.050 0.000 0.896 385 Q CB 2.707 31.419 28.738 -0.042 0.000 1.272 385 Q HN 0.504 nan 8.270 nan 0.000 0.442 386 L N 1.099 122.331 121.223 0.015 0.000 2.431 386 L HA 0.625 5.105 4.340 0.234 0.000 0.266 386 L C -0.353 176.590 176.870 0.120 0.000 0.978 386 L CA -0.627 54.279 54.840 0.109 0.000 0.822 386 L CB 2.068 44.258 42.059 0.218 0.000 1.310 386 L HN 0.796 nan 8.230 nan 0.000 0.409 387 S N 1.201 116.991 115.700 0.150 0.000 2.794 387 S HA 0.554 5.164 4.470 0.234 0.000 0.299 387 S C 0.458 175.148 174.600 0.150 0.000 1.179 387 S CA -0.892 57.380 58.200 0.119 0.000 0.838 387 S CB 2.411 65.655 63.200 0.072 0.000 1.206 387 S HN 0.613 nan 8.310 nan 0.000 0.523 388 R N 0.710 121.265 120.500 0.091 0.000 2.088 388 R HA 0.019 4.499 4.340 0.234 0.000 0.232 388 R C 2.227 178.599 176.300 0.119 0.000 1.136 388 R CA 2.067 58.213 56.100 0.078 0.000 0.926 388 R CB -0.607 29.726 30.300 0.055 0.000 0.837 388 R HN 0.728 nan 8.270 nan 0.000 0.429 389 K N -0.841 119.614 120.400 0.092 0.000 2.044 389 K HA -0.146 4.315 4.320 0.234 0.000 0.210 389 K C 1.903 178.564 176.600 0.102 0.000 1.049 389 K CA 2.237 58.575 56.287 0.086 0.000 0.927 389 K CB -0.135 32.404 32.500 0.063 0.000 0.713 389 K HN 0.437 nan 8.250 nan 0.000 0.443 390 T N -1.777 112.843 114.554 0.109 0.000 3.088 390 T HA -0.031 4.459 4.350 0.234 0.000 0.259 390 T C 1.555 176.328 174.700 0.122 0.000 1.122 390 T CA 0.145 62.301 62.100 0.093 0.000 1.095 390 T CB -0.300 68.607 68.868 0.065 0.000 0.930 390 T HN 0.108 nan 8.240 nan 0.000 0.508 391 F N 3.244 123.211 119.950 0.029 0.000 2.065 391 F HA -0.134 4.533 4.527 0.233 0.000 0.298 391 F C 1.632 177.457 175.800 0.043 0.000 1.112 391 F CA 1.804 59.827 58.000 0.037 0.000 1.212 391 F CB -0.492 38.513 39.000 0.007 0.000 0.975 391 F HN 0.088 nan 8.300 nan 0.000 0.476 392 D N -0.940 119.513 120.400 0.088 0.000 2.218 392 D HA -0.134 4.646 4.640 0.234 0.000 0.204 392 D C 2.297 178.566 176.300 -0.052 0.000 0.976 392 D CA 1.920 55.918 54.000 -0.004 0.000 0.853 392 D CB -0.559 40.278 40.800 0.062 0.000 0.939 392 D HN 0.473 nan 8.370 nan 0.000 0.481 393 T N -3.086 111.449 114.554 -0.032 0.000 3.044 393 T HA 0.130 4.620 4.350 0.234 0.000 0.250 393 T C 1.391 176.055 174.700 -0.061 0.000 1.081 393 T CA 0.097 62.176 62.100 -0.036 0.000 1.040 393 T CB 0.428 69.290 68.868 -0.010 0.000 0.962 393 T HN -0.068 nan 8.240 nan 0.000 0.506 394 E N -0.229 119.919 120.200 -0.088 0.000 2.372 394 E HA 0.143 4.634 4.350 0.234 0.000 0.201 394 E C 1.395 177.895 176.600 -0.166 0.000 0.938 394 E CA 0.056 56.394 56.400 -0.104 0.000 0.944 394 E CB -0.183 29.480 29.700 -0.062 0.000 0.937 394 E HN 0.553 nan 8.360 nan 0.000 0.495 395 Y N 2.905 122.945 120.300 -0.433 0.000 2.114 395 Y HA -0.149 4.541 4.550 0.233 0.000 0.282 395 Y C -0.856 174.873 175.900 -0.285 0.000 1.165 395 Y CA 2.016 59.823 58.100 -0.488 0.000 1.148 395 Y CB -1.048 36.833 38.460 -0.965 0.000 0.972 395 Y HN 0.036 nan 8.280 nan 0.000 0.504 396 P HA -0.133 nan 4.420 nan 0.000 0.225 396 P C 0.811 177.999 177.300 -0.187 0.000 1.148 396 P CA 1.853 64.848 63.100 -0.175 0.000 0.779 396 P CB -0.079 31.581 31.700 -0.065 0.000 0.780 397 K N -0.934 119.351 120.400 -0.191 0.000 2.217 397 K HA -0.048 4.413 4.320 0.234 0.000 0.202 397 K C 1.938 178.416 176.600 -0.204 0.000 1.051 397 K CA 1.765 57.961 56.287 -0.150 0.000 0.952 397 K CB -0.649 31.773 32.500 -0.129 0.000 0.736 397 K HN 0.304 nan 8.250 nan 0.000 0.453 398 T N -0.764 113.565 114.554 -0.376 0.000 2.985 398 T HA -0.011 4.479 4.350 0.234 0.000 0.266 398 T C 1.810 176.436 174.700 -0.125 0.000 1.076 398 T CA 0.647 62.423 62.100 -0.541 0.000 1.135 398 T CB 0.155 68.624 68.868 -0.666 0.000 0.890 398 T HN -0.062 nan 8.240 nan 0.000 0.480 399 K N 0.283 120.561 120.400 -0.202 0.000 2.400 399 K HA 0.286 4.746 4.320 0.234 0.000 0.194 399 K C 1.196 177.800 176.600 0.008 0.000 1.033 399 K CA 0.304 56.532 56.287 -0.098 0.000 1.021 399 K CB 0.073 32.447 32.500 -0.210 0.000 0.808 399 K HN 0.430 nan 8.250 nan 0.000 0.505 400 L N -0.323 120.910 121.223 0.016 0.000 3.360 400 L HA 0.166 4.646 4.340 0.234 0.000 0.303 400 L C -0.245 176.661 176.870 0.059 0.000 1.218 400 L CA -0.054 54.802 54.840 0.027 0.000 1.059 400 L CB 1.523 43.578 42.059 -0.008 0.000 1.468 400 L HN -0.124 nan 8.230 nan 0.000 0.614 401 T N -1.569 113.059 114.554 0.123 0.000 2.853 401 T HA 0.260 4.750 4.350 0.234 0.000 0.311 401 T C -1.618 173.228 174.700 0.243 0.000 1.307 401 T CA -0.615 61.569 62.100 0.140 0.000 1.019 401 T CB 1.535 70.462 68.868 0.099 0.000 1.264 401 T HN -0.227 nan 8.240 nan 0.000 0.497 402 D N 3.548 124.034 120.400 0.144 0.000 2.382 402 D HA 0.300 5.080 4.640 0.234 0.000 0.259 402 D C -0.164 176.248 176.300 0.187 0.000 1.224 402 D CA 0.387 54.440 54.000 0.089 0.000 0.894 402 D CB 0.199 41.017 40.800 0.031 0.000 1.127 402 D HN 0.371 nan 8.370 nan 0.000 0.487 403 W N 1.709 123.015 121.300 0.010 0.000 3.062 403 W HA 0.419 5.221 4.660 0.236 0.000 0.336 403 W C -0.647 175.888 176.519 0.026 0.000 1.224 403 W CA -0.736 56.623 57.345 0.023 0.000 1.159 403 W CB 0.954 30.423 29.460 0.015 0.000 1.454 403 W HN 0.086 nan 8.180 nan 0.000 0.569 404 D N -0.070 120.517 120.400 0.311 0.000 2.626 404 D HA 0.206 4.986 4.640 0.234 0.000 0.274 404 D C -0.639 175.764 176.300 0.172 0.000 1.045 404 D CA 0.852 54.934 54.000 0.137 0.000 0.925 404 D CB 1.087 42.075 40.800 0.314 0.000 1.260 404 D HN 0.042 nan 8.370 nan 0.000 0.490 405 F N 0.333 120.594 119.950 0.519 0.000 2.591 405 F HA 0.332 5.000 4.527 0.236 0.000 0.309 405 F C -0.508 175.462 175.800 0.282 0.000 1.098 405 F CA -1.048 57.218 58.000 0.444 0.000 0.937 405 F CB 2.620 41.790 39.000 0.283 0.000 1.250 405 F HN -0.398 nan 8.300 nan 0.000 0.447 406 V N 4.663 124.734 119.914 0.261 0.000 2.459 406 V HA 0.743 5.003 4.120 0.234 0.000 0.295 406 V C -1.529 174.573 176.094 0.014 0.000 1.029 406 V CA -0.482 61.760 62.300 -0.097 0.000 0.874 406 V CB 1.717 33.225 31.823 -0.525 0.000 0.985 406 V HN 0.506 nan 8.190 nan 0.000 0.438 407 V N 6.348 126.240 119.914 -0.038 0.000 2.293 407 V HA 0.508 4.768 4.120 0.234 0.000 0.275 407 V C 0.213 176.247 176.094 -0.100 0.000 1.021 407 V CA -0.074 62.180 62.300 -0.077 0.000 0.815 407 V CB 1.242 32.972 31.823 -0.155 0.000 1.025 407 V HN 1.011 nan 8.190 nan 0.000 0.448 408 T N 3.242 117.719 114.554 -0.128 0.000 2.887 408 T HA 0.609 5.099 4.350 0.234 0.000 0.288 408 T C 0.349 175.056 174.700 0.011 0.000 1.021 408 T CA 0.028 62.073 62.100 -0.091 0.000 1.000 408 T CB 1.722 70.467 68.868 -0.205 0.000 1.034 408 T HN 0.838 nan 8.240 nan 0.000 0.467 409 T N 0.962 115.566 114.554 0.083 0.000 2.793 409 T HA 0.233 4.724 4.350 0.234 0.000 0.299 409 T C 1.115 175.967 174.700 0.254 0.000 1.038 409 T CA 0.333 62.522 62.100 0.148 0.000 0.948 409 T CB 0.088 69.017 68.868 0.102 0.000 1.231 409 T HN 0.678 nan 8.240 nan 0.000 0.538 410 D N -0.657 119.893 120.400 0.250 0.000 2.378 410 D HA -0.080 4.700 4.640 0.234 0.000 0.222 410 D C 1.639 178.055 176.300 0.193 0.000 0.980 410 D CA 0.147 54.318 54.000 0.285 0.000 0.907 410 D CB -0.693 40.217 40.800 0.184 0.000 0.899 410 D HN 0.394 nan 8.370 nan 0.000 0.527 411 I N 0.509 121.129 120.570 0.083 0.000 2.399 411 I HA -0.241 4.069 4.170 0.234 0.000 0.254 411 I C 1.428 177.413 176.117 -0.220 0.000 1.146 411 I CA 1.046 62.263 61.300 -0.138 0.000 1.412 411 I CB -0.239 37.603 38.000 -0.262 0.000 1.076 411 I HN -0.072 nan 8.210 nan 0.000 0.432 412 S N -0.146 115.610 115.700 0.094 0.000 2.607 412 S HA -0.024 4.586 4.470 0.234 0.000 0.224 412 S C 1.574 176.376 174.600 0.336 0.000 0.969 412 S CA 0.283 58.645 58.200 0.269 0.000 0.927 412 S CB -0.365 63.114 63.200 0.464 0.000 0.772 412 S HN 0.553 nan 8.310 nan 0.000 0.533 413 E N 0.383 120.716 120.200 0.223 0.000 2.358 413 E HA 0.075 4.565 4.350 0.234 0.000 0.195 413 E C -0.257 176.400 176.600 0.094 0.000 1.010 413 E CA 0.527 57.014 56.400 0.144 0.000 0.856 413 E CB 0.026 29.783 29.700 0.094 0.000 0.795 413 E HN 0.326 nan 8.360 nan 0.000 0.504 414 M N -0.008 119.505 119.600 -0.145 0.000 2.289 414 M HA 0.248 4.868 4.480 0.234 0.000 0.354 414 M C 0.665 176.800 176.300 -0.275 0.000 1.210 414 M CA -0.007 55.081 55.300 -0.353 0.000 1.174 414 M CB 1.014 33.064 32.600 -0.916 0.000 1.297 414 M HN 0.138 nan 8.290 nan 0.000 0.423 415 G N 1.758 110.492 108.800 -0.110 0.000 2.347 415 G HA2 -0.260 3.841 3.960 0.234 0.000 0.247 415 G HA3 -0.260 3.841 3.960 0.234 0.000 0.247 415 G C 0.541 175.381 174.900 -0.099 0.000 1.037 415 G CA 0.133 45.171 45.100 -0.103 0.000 0.622 415 G HN 1.036 nan 8.290 nan 0.000 0.521 416 A N 0.161 122.922 122.820 -0.098 0.000 2.584 416 A HA 0.428 4.888 4.320 0.234 0.000 0.239 416 A C 0.299 177.726 177.584 -0.261 0.000 1.043 416 A CA 1.254 53.202 52.037 -0.147 0.000 0.756 416 A CB -0.033 19.023 19.000 0.094 0.000 0.963 416 A HN 0.663 nan 8.150 nan 0.000 0.511 417 N N 0.673 119.136 118.700 -0.395 0.000 2.346 417 N HA 0.743 5.623 4.740 0.234 0.000 0.289 417 N C -1.480 173.767 175.510 -0.438 0.000 1.027 417 N CA -0.130 52.776 53.050 -0.240 0.000 0.864 417 N CB 1.240 39.719 38.487 -0.014 0.000 1.370 417 N HN 0.428 nan 8.380 nan 0.000 0.481 418 F N -0.163 119.921 119.950 0.224 0.000 2.588 418 F HA 0.458 5.124 4.527 0.232 0.000 0.310 418 F C 0.825 176.758 175.800 0.220 0.000 1.082 418 F CA -0.888 57.252 58.000 0.233 0.000 0.929 418 F CB 1.923 41.090 39.000 0.279 0.000 1.254 418 F HN 0.188 nan 8.300 nan 0.000 0.455 419 R N 2.188 122.954 120.500 0.443 0.000 4.231 419 R HA 0.700 5.180 4.340 0.234 0.000 0.250 419 R C -1.057 175.367 176.300 0.207 0.000 1.600 419 R CA 0.023 56.280 56.100 0.261 0.000 1.523 419 R CB -0.426 29.979 30.300 0.176 0.000 1.422 419 R HN 0.758 nan 8.270 nan 0.000 0.759 420 A N -0.533 122.441 122.820 0.258 0.000 2.386 420 A HA 0.634 5.094 4.320 0.234 0.000 0.308 420 A C 0.690 178.364 177.584 0.151 0.000 1.128 420 A CA -0.484 51.645 52.037 0.153 0.000 0.789 420 A CB 1.626 20.770 19.000 0.241 0.000 1.325 420 A HN 0.472 nan 8.150 nan 0.000 0.437 421 G N -0.797 108.088 108.800 0.142 0.000 2.850 421 G HA2 0.364 4.464 3.960 0.234 0.000 0.211 421 G HA3 0.364 4.464 3.960 0.234 0.000 0.211 421 G C 0.573 175.581 174.900 0.180 0.000 1.124 421 G CA 0.286 45.500 45.100 0.189 0.000 0.769 421 G HN 0.804 nan 8.290 nan 0.000 0.535 422 R N -0.292 120.282 120.500 0.123 0.000 2.673 422 R HA 0.585 5.065 4.340 0.234 0.000 0.281 422 R C -2.054 174.283 176.300 0.061 0.000 0.991 422 R CA -0.401 55.692 56.100 -0.012 0.000 0.896 422 R CB 2.330 32.375 30.300 -0.426 0.000 1.201 422 R HN -0.103 nan 8.270 nan 0.000 0.457 423 V N 5.737 125.731 119.914 0.132 0.000 2.459 423 V HA 0.464 4.724 4.120 0.234 0.000 0.295 423 V C -0.151 176.015 176.094 0.120 0.000 1.029 423 V CA -0.644 61.795 62.300 0.233 0.000 0.874 423 V CB 1.755 33.846 31.823 0.446 0.000 0.985 423 V HN 0.671 nan 8.190 nan 0.000 0.438 424 I N 4.288 124.898 120.570 0.066 0.000 2.354 424 I HA 0.393 4.704 4.170 0.234 0.000 0.286 424 I C -0.873 175.200 176.117 -0.073 0.000 1.007 424 I CA -0.082 61.113 61.300 -0.174 0.000 1.167 424 I CB 1.433 39.089 38.000 -0.573 0.000 1.320 424 I HN 0.565 nan 8.210 nan 0.000 0.458 425 D N 9.326 129.709 120.400 -0.029 0.000 2.375 425 D HA 0.275 5.055 4.640 0.234 0.000 0.259 425 D C -1.966 174.399 176.300 0.108 0.000 1.235 425 D CA -2.104 51.992 54.000 0.159 0.000 0.924 425 D CB 1.707 42.663 40.800 0.259 0.000 1.143 425 D HN 0.152 nan 8.370 nan 0.000 0.529 426 P HA -0.026 nan 4.420 nan 0.000 0.244 426 P C -0.049 177.343 177.300 0.154 0.000 1.211 426 P CA 0.047 63.236 63.100 0.150 0.000 0.760 426 P CB -0.001 31.828 31.700 0.216 0.000 0.961 427 R N -1.242 119.355 120.500 0.163 0.000 3.322 427 R HA -0.171 4.309 4.340 0.234 0.000 0.253 427 R C -0.006 176.358 176.300 0.107 0.000 0.987 427 R CA 0.569 56.745 56.100 0.126 0.000 0.666 427 R CB -1.605 28.779 30.300 0.140 0.000 1.072 427 R HN 0.271 nan 8.270 nan 0.000 0.447 428 R N -0.820 119.753 120.500 0.123 0.000 2.888 428 R HA 0.806 5.286 4.340 0.234 0.000 0.266 428 R C -0.784 175.573 176.300 0.096 0.000 1.020 428 R CA 0.225 56.385 56.100 0.100 0.000 0.963 428 R CB 1.738 32.102 30.300 0.107 0.000 1.197 428 R HN 0.407 nan 8.270 nan 0.000 0.481 429 C N -0.813 118.525 119.300 0.062 0.000 3.231 429 C HA 0.542 5.142 4.460 0.234 0.000 0.343 429 C C -1.682 173.310 174.990 0.002 0.000 1.349 429 C CA -1.252 57.793 59.018 0.045 0.000 1.209 429 C CB 0.216 27.984 27.740 0.047 0.000 1.475 429 C HN 0.661 nan 8.230 nan 0.000 0.460 430 L N 2.159 123.367 121.223 -0.024 0.000 2.317 430 L HA 0.694 5.174 4.340 0.234 0.000 0.281 430 L C -0.071 176.709 176.870 -0.151 0.000 1.024 430 L CA -0.313 54.481 54.840 -0.076 0.000 0.810 430 L CB 1.616 43.632 42.059 -0.072 0.000 1.240 430 L HN 0.912 nan 8.230 nan 0.000 0.427 431 K N 3.906 124.169 120.400 -0.228 0.000 2.345 431 K HA 0.620 5.080 4.320 0.234 0.000 0.255 431 K C -2.903 173.408 176.600 -0.481 0.000 0.934 431 K CA -1.838 54.175 56.287 -0.456 0.000 0.801 431 K CB 2.458 34.672 32.500 -0.478 0.000 1.137 431 K HN 0.117 nan 8.250 nan 0.000 0.424 432 P HA 0.142 nan 4.420 nan 0.000 0.280 432 P C -0.922 176.129 177.300 -0.416 0.000 1.244 432 P CA -0.492 62.347 63.100 -0.434 0.000 0.784 432 P CB 1.320 32.810 31.700 -0.349 0.000 0.913 433 V N 4.791 124.527 119.914 -0.296 0.000 2.760 433 V HA 0.299 4.559 4.120 0.234 0.000 0.309 433 V C 0.166 176.107 176.094 -0.255 0.000 1.077 433 V CA -0.686 61.478 62.300 -0.225 0.000 0.910 433 V CB 2.122 33.846 31.823 -0.165 0.000 1.008 433 V HN 0.319 nan 8.190 nan 0.000 0.424 434 I N 5.241 125.670 120.570 -0.236 0.000 2.308 434 I HA 0.201 4.511 4.170 0.234 0.000 0.293 434 I C -0.214 175.818 176.117 -0.142 0.000 1.078 434 I CA -0.172 60.946 61.300 -0.303 0.000 1.292 434 I CB 0.600 38.438 38.000 -0.271 0.000 1.423 434 I HN 0.296 nan 8.210 nan 0.000 0.493 435 L N 6.168 127.308 121.223 -0.139 0.000 2.597 435 L HA 0.016 4.496 4.340 0.234 0.000 0.271 435 L C 1.510 178.387 176.870 0.012 0.000 1.157 435 L CA 0.791 55.602 54.840 -0.048 0.000 0.928 435 L CB 0.130 42.165 42.059 -0.040 0.000 1.216 435 L HN 0.624 nan 8.230 nan 0.000 0.481 436 T N 0.561 115.137 114.554 0.037 0.000 3.107 436 T HA -0.022 4.468 4.350 0.234 0.000 0.249 436 T C 0.591 175.333 174.700 0.071 0.000 1.096 436 T CA -0.068 62.078 62.100 0.077 0.000 1.012 436 T CB -0.238 68.677 68.868 0.079 0.000 0.977 436 T HN 0.525 nan 8.240 nan 0.000 0.527 437 D N 1.416 121.847 120.400 0.052 0.000 2.600 437 D HA 0.441 5.222 4.640 0.234 0.000 0.226 437 D C 0.892 177.224 176.300 0.054 0.000 1.119 437 D CA 1.063 55.091 54.000 0.046 0.000 1.051 437 D CB -0.753 40.066 40.800 0.031 0.000 1.106 437 D HN 0.546 nan 8.370 nan 0.000 0.491 438 G N 3.086 111.925 108.800 0.065 0.000 2.632 438 G HA2 -0.225 3.875 3.960 0.234 0.000 0.224 438 G HA3 -0.225 3.875 3.960 0.234 0.000 0.224 438 G C -2.153 172.807 174.900 0.099 0.000 1.341 438 G CA -1.001 44.143 45.100 0.072 0.000 0.880 438 G HN 0.396 nan 8.290 nan 0.000 0.566 439 P HA 0.146 nan 4.420 nan 0.000 0.257 439 P C 0.268 177.680 177.300 0.186 0.000 1.144 439 P CA 0.971 64.156 63.100 0.142 0.000 0.761 439 P CB 0.069 31.832 31.700 0.104 0.000 0.734 440 E N 3.417 123.790 120.200 0.289 0.000 2.373 440 E HA 0.244 4.735 4.350 0.234 0.000 0.267 440 E C 0.707 177.549 176.600 0.403 0.000 1.032 440 E CA -0.023 56.596 56.400 0.365 0.000 0.889 440 E CB 0.500 30.550 29.700 0.583 0.000 0.984 440 E HN 0.416 nan 8.360 nan 0.000 0.425 441 R N -0.440 120.101 120.500 0.067 0.000 2.712 441 R HA 0.591 5.071 4.340 0.234 0.000 0.272 441 R C -1.756 174.209 176.300 -0.560 0.000 1.032 441 R CA -0.937 55.076 56.100 -0.145 0.000 0.874 441 R CB 0.889 31.217 30.300 0.046 0.000 1.256 441 R HN 0.236 nan 8.270 nan 0.000 0.468 442 V N 2.396 121.951 119.914 -0.598 0.000 2.448 442 V HA 0.536 4.796 4.120 0.234 0.000 0.295 442 V C -0.087 175.861 176.094 -0.242 0.000 1.025 442 V CA -0.618 61.372 62.300 -0.515 0.000 0.859 442 V CB 1.378 32.834 31.823 -0.612 0.000 0.988 442 V HN 0.695 nan 8.190 nan 0.000 0.431 443 I N 2.567 123.014 120.570 -0.206 0.000 2.740 443 I HA 0.616 4.926 4.170 0.234 0.000 0.303 443 I C -1.050 174.964 176.117 -0.172 0.000 1.044 443 I CA -1.040 60.180 61.300 -0.133 0.000 1.064 443 I CB 1.822 39.776 38.000 -0.076 0.000 1.249 443 I HN 0.220 nan 8.210 nan 0.000 0.433 444 L N 4.597 125.722 121.223 -0.163 0.000 2.334 444 L HA 0.544 5.024 4.340 0.234 0.000 0.286 444 L C 0.680 177.476 176.870 -0.123 0.000 1.108 444 L CA -0.071 54.668 54.840 -0.168 0.000 0.875 444 L CB -0.242 41.714 42.059 -0.172 0.000 1.246 444 L HN 0.882 nan 8.230 nan 0.000 0.439 445 A N 2.435 125.174 122.820 -0.135 0.000 2.332 445 A HA 0.766 5.227 4.320 0.234 0.000 0.258 445 A C 0.778 178.311 177.584 -0.086 0.000 1.087 445 A CA 0.599 52.578 52.037 -0.097 0.000 0.802 445 A CB 0.378 19.318 19.000 -0.101 0.000 1.042 445 A HN 1.023 nan 8.150 nan 0.000 0.489 446 G N 0.330 109.099 108.800 -0.052 0.000 2.409 446 G HA2 0.157 4.257 3.960 0.234 0.000 0.421 446 G HA3 0.157 4.257 3.960 0.234 0.000 0.421 446 G C -3.054 171.837 174.900 -0.015 0.000 1.259 446 G CA -0.549 44.532 45.100 -0.032 0.000 1.011 446 G HN 0.800 nan 8.290 nan 0.000 0.497 447 P HA 0.445 nan 4.420 nan 0.000 0.262 447 P C -0.023 177.286 177.300 0.014 0.000 1.199 447 P CA 0.195 63.302 63.100 0.011 0.000 0.763 447 P CB 0.138 31.857 31.700 0.031 0.000 0.790 448 I N 2.660 123.234 120.570 0.007 0.000 2.863 448 I HA 0.717 5.027 4.170 0.234 0.000 0.311 448 I C -2.581 173.553 176.117 0.028 0.000 1.026 448 I CA -3.345 57.963 61.300 0.013 0.000 1.077 448 I CB 0.649 38.648 38.000 -0.003 0.000 1.262 448 I HN 0.120 nan 8.210 nan 0.000 0.461 449 P HA 0.202 nan 4.420 nan 0.000 0.277 449 P C -0.316 177.009 177.300 0.042 0.000 1.240 449 P CA -0.272 62.856 63.100 0.047 0.000 0.798 449 P CB 1.119 32.849 31.700 0.050 0.000 0.979 450 V N -0.292 119.648 119.914 0.043 0.000 3.185 450 V HA 0.338 4.598 4.120 0.234 0.000 0.305 450 V C 0.903 177.013 176.094 0.026 0.000 1.090 450 V CA -0.375 61.945 62.300 0.034 0.000 1.107 450 V CB -0.561 31.272 31.823 0.017 0.000 1.061 450 V HN 0.756 nan 8.190 nan 0.000 0.480 451 T N -0.456 114.117 114.554 0.031 0.000 2.856 451 T HA 0.269 4.759 4.350 0.234 0.000 0.306 451 T C -1.524 173.160 174.700 -0.028 0.000 1.062 451 T CA -0.664 61.450 62.100 0.024 0.000 1.083 451 T CB 0.653 69.553 68.868 0.055 0.000 0.984 451 T HN 0.627 nan 8.240 nan 0.000 0.542 452 P HA -0.158 nan 4.420 nan 0.000 0.215 452 P C 1.768 178.992 177.300 -0.127 0.000 1.163 452 P CA 1.978 65.018 63.100 -0.100 0.000 0.894 452 P CB -0.398 31.261 31.700 -0.069 0.000 0.791 453 A N -0.799 121.977 122.820 -0.073 0.000 1.883 453 A HA -0.246 4.214 4.320 0.234 0.000 0.217 453 A C 2.562 180.074 177.584 -0.120 0.000 1.186 453 A CA 2.485 54.471 52.037 -0.086 0.000 0.624 453 A CB -1.748 17.241 19.000 -0.018 0.000 0.822 453 A HN 0.216 nan 8.150 nan 0.000 0.444 454 S N -0.741 114.917 115.700 -0.071 0.000 2.383 454 S HA -0.068 4.542 4.470 0.234 0.000 0.229 454 S C 2.088 176.582 174.600 -0.177 0.000 1.030 454 S CA 1.631 59.781 58.200 -0.083 0.000 1.002 454 S CB -0.424 62.763 63.200 -0.023 0.000 0.829 454 S HN 0.817 nan 8.310 nan 0.000 0.467 455 A N 0.936 123.643 122.820 -0.187 0.000 1.930 455 A HA 0.361 4.821 4.320 0.234 0.000 0.215 455 A C 2.411 179.766 177.584 -0.382 0.000 1.176 455 A CA 1.469 53.356 52.037 -0.250 0.000 0.632 455 A CB -1.211 17.656 19.000 -0.223 0.000 0.819 455 A HN 0.671 nan 8.150 nan 0.000 0.445 456 A N -0.906 121.700 122.820 -0.356 0.000 1.940 456 A HA -0.216 4.244 4.320 0.234 0.000 0.219 456 A C 2.141 179.535 177.584 -0.317 0.000 1.176 456 A CA 1.780 53.598 52.037 -0.365 0.000 0.631 456 A CB -0.434 18.406 19.000 -0.268 0.000 0.814 456 A HN 0.483 nan 8.150 nan 0.000 0.446 457 Q N -0.487 119.147 119.800 -0.278 0.000 2.083 457 Q HA -0.081 4.399 4.340 0.234 0.000 0.198 457 Q C 2.300 178.168 176.000 -0.219 0.000 0.969 457 Q CA 1.303 56.968 55.803 -0.229 0.000 0.838 457 Q CB -0.356 28.251 28.738 -0.217 0.000 0.900 457 Q HN 0.718 nan 8.270 nan 0.000 0.436 458 R N 0.374 120.639 120.500 -0.392 0.000 2.080 458 R HA -0.121 4.359 4.340 0.234 0.000 0.236 458 R C 2.398 178.579 176.300 -0.199 0.000 1.137 458 R CA 1.527 57.244 56.100 -0.639 0.000 0.943 458 R CB -0.377 29.325 30.300 -0.996 0.000 0.846 458 R HN 0.153 nan 8.270 nan 0.000 0.431 459 R N 0.684 120.956 120.500 -0.379 0.000 2.120 459 R HA -0.097 4.383 4.340 0.234 0.000 0.234 459 R C 1.926 178.099 176.300 -0.210 0.000 1.123 459 R CA 1.626 57.395 56.100 -0.551 0.000 0.975 459 R CB -0.402 29.083 30.300 -1.358 0.000 0.866 459 R HN 0.321 nan 8.270 nan 0.000 0.446 460 G N 0.298 108.999 108.800 -0.166 0.000 2.708 460 G HA2 -0.145 3.955 3.960 0.234 0.000 0.210 460 G HA3 -0.145 3.955 3.960 0.234 0.000 0.210 460 G C 1.051 175.998 174.900 0.077 0.000 1.141 460 G CA -0.222 44.848 45.100 -0.051 0.000 0.788 460 G HN 0.171 nan 8.290 nan 0.000 0.531 461 R N -0.660 119.946 120.500 0.175 0.000 2.189 461 R HA 0.199 4.679 4.340 0.234 0.000 0.218 461 R C 0.459 176.922 176.300 0.272 0.000 1.074 461 R CA 0.045 56.340 56.100 0.327 0.000 0.991 461 R CB -0.300 30.310 30.300 0.518 0.000 0.883 461 R HN 0.395 nan 8.270 nan 0.000 0.457 462 I N -1.535 119.149 120.570 0.191 0.000 2.910 462 I HA 0.382 4.692 4.170 0.234 0.000 0.310 462 I C 0.624 176.809 176.117 0.114 0.000 1.043 462 I CA 0.133 61.535 61.300 0.171 0.000 1.053 462 I CB 1.899 40.009 38.000 0.183 0.000 1.242 462 I HN 0.407 nan 8.210 nan 0.000 0.452 463 G N 3.458 112.321 108.800 0.106 0.000 2.225 463 G HA2 -0.255 3.845 3.960 0.234 0.000 0.264 463 G HA3 -0.255 3.845 3.960 0.234 0.000 0.264 463 G C 0.809 175.753 174.900 0.073 0.000 1.060 463 G CA 0.575 45.718 45.100 0.073 0.000 0.833 463 G HN 0.651 nan 8.290 nan 0.000 0.498 464 R N -0.637 119.920 120.500 0.094 0.000 2.103 464 R HA 0.142 4.622 4.340 0.234 0.000 0.212 464 R C 0.837 177.191 176.300 0.090 0.000 1.107 464 R CA 0.383 56.541 56.100 0.097 0.000 1.025 464 R CB 0.104 30.471 30.300 0.112 0.000 0.929 464 R HN 0.372 nan 8.270 nan 0.000 0.456 465 N N 2.022 120.778 118.700 0.093 0.000 2.456 465 N HA 0.249 5.129 4.740 0.234 0.000 0.288 465 N C -2.623 172.932 175.510 0.075 0.000 1.059 465 N CA -1.542 51.560 53.050 0.087 0.000 0.946 465 N CB 1.619 40.165 38.487 0.099 0.000 1.150 465 N HN -0.164 nan 8.380 nan 0.000 0.479 466 P HA 0.056 nan 4.420 nan 0.000 0.263 466 P C -1.091 176.302 177.300 0.156 0.000 1.195 466 P CA 0.227 63.356 63.100 0.048 0.000 0.762 466 P CB 0.542 32.287 31.700 0.075 0.000 0.799 467 A N 3.331 126.191 122.820 0.066 0.000 2.430 467 A HA 0.408 4.869 4.320 0.234 0.000 0.300 467 A C 0.830 178.439 177.584 0.042 0.000 1.124 467 A CA -0.426 51.700 52.037 0.149 0.000 0.766 467 A CB 1.199 20.259 19.000 0.101 0.000 1.328 467 A HN 0.328 nan 8.150 nan 0.000 0.424 468 Q N 0.501 120.428 119.800 0.211 0.000 2.084 468 Q HA -0.032 4.448 4.340 0.234 0.000 0.202 468 Q C -0.086 175.900 176.000 -0.022 0.000 0.978 468 Q CA 1.559 57.464 55.803 0.171 0.000 0.844 468 Q CB 0.055 28.960 28.738 0.279 0.000 0.898 468 Q HN 0.691 nan 8.270 nan 0.000 0.426 469 E N 1.283 121.492 120.200 0.016 0.000 2.179 469 E HA 0.181 4.672 4.350 0.234 0.000 0.275 469 E C -0.824 175.770 176.600 -0.009 0.000 0.945 469 E CA -0.567 55.831 56.400 -0.004 0.000 0.792 469 E CB 1.015 30.743 29.700 0.046 0.000 1.125 469 E HN 0.097 nan 8.360 nan 0.000 0.397 470 D N 2.169 122.546 120.400 -0.038 0.000 2.525 470 D HA -0.013 4.768 4.640 0.234 0.000 0.235 470 D C -0.062 176.260 176.300 0.036 0.000 1.137 470 D CA 0.467 54.455 54.000 -0.020 0.000 0.868 470 D CB 0.504 41.285 40.800 -0.032 0.000 1.180 470 D HN 0.179 nan 8.370 nan 0.000 0.465 471 D N 1.232 121.665 120.400 0.055 0.000 2.346 471 D HA 0.023 4.803 4.640 0.234 0.000 0.236 471 D C 0.301 176.653 176.300 0.087 0.000 1.259 471 D CA 0.355 54.410 54.000 0.092 0.000 0.898 471 D CB 0.436 41.298 40.800 0.104 0.000 1.178 471 D HN 0.240 nan 8.370 nan 0.000 0.457 472 Q N 0.222 120.074 119.800 0.086 0.000 2.325 472 Q HA 0.240 4.720 4.340 0.234 0.000 0.270 472 Q C -1.145 174.941 176.000 0.143 0.000 1.020 472 Q CA -0.783 55.060 55.803 0.067 0.000 0.785 472 Q CB 1.884 30.599 28.738 -0.038 0.000 1.259 472 Q HN 0.421 nan 8.270 nan 0.000 0.452 473 Y N 3.080 123.415 120.300 0.059 0.000 2.518 473 Y HA 0.300 4.989 4.550 0.232 0.000 0.344 473 Y C -0.986 175.010 175.900 0.160 0.000 0.982 473 Y CA -0.756 57.407 58.100 0.105 0.000 1.234 473 Y CB 0.576 39.103 38.460 0.112 0.000 1.114 473 Y HN 0.361 nan 8.280 nan 0.000 0.515 474 V N 9.181 128.957 119.914 -0.229 0.000 2.364 474 V HA 0.331 4.592 4.120 0.234 0.000 0.272 474 V C -0.408 175.441 176.094 -0.408 0.000 1.036 474 V CA -0.374 61.745 62.300 -0.303 0.000 0.880 474 V CB -0.224 31.448 31.823 -0.253 0.000 0.991 474 V HN 0.611 nan 8.190 nan 0.000 0.460 475 F N 2.788 122.397 119.950 -0.568 0.000 2.643 475 F HA 0.899 5.565 4.527 0.232 0.000 0.314 475 F C -0.553 175.119 175.800 -0.213 0.000 1.096 475 F CA -1.097 56.622 58.000 -0.467 0.000 0.953 475 F CB 2.088 40.710 39.000 -0.631 0.000 1.345 475 F HN 0.292 nan 8.300 nan 0.000 0.468 476 S N 1.095 116.751 115.700 -0.074 0.000 2.575 476 S HA 0.718 5.328 4.470 0.234 0.000 0.278 476 S C -0.496 174.152 174.600 0.081 0.000 1.139 476 S CA 0.240 58.364 58.200 -0.128 0.000 0.954 476 S CB 0.784 63.938 63.200 -0.078 0.000 1.054 476 S HN 2.405 nan 8.310 nan 0.000 0.483 477 G N 3.671 112.510 108.800 0.065 0.000 2.758 477 G HA2 -0.083 4.017 3.960 0.234 0.000 0.686 477 G HA3 -0.083 4.017 3.960 0.234 0.000 0.686 477 G C -1.355 173.674 174.900 0.215 0.000 1.389 477 G CA -0.567 44.605 45.100 0.121 0.000 0.845 477 G HN 0.724 nan 8.290 nan 0.000 0.572 478 D N 1.679 122.172 120.400 0.155 0.000 2.264 478 D HA 0.609 5.389 4.640 0.234 0.000 0.249 478 D C -0.999 175.357 176.300 0.093 0.000 1.070 478 D CA -0.623 53.463 54.000 0.143 0.000 0.912 478 D CB 1.225 42.094 40.800 0.114 0.000 1.193 478 D HN 0.387 nan 8.370 nan 0.000 0.427 479 P HA 0.255 nan 4.420 nan 0.000 0.275 479 P C -0.904 176.417 177.300 0.034 0.000 1.266 479 P CA -0.643 62.475 63.100 0.030 0.000 0.793 479 P CB 0.783 32.472 31.700 -0.019 0.000 1.074 480 L N 0.343 121.586 121.223 0.033 0.000 2.410 480 L HA 0.369 4.849 4.340 0.234 0.000 0.270 480 L C 1.075 177.970 176.870 0.041 0.000 0.983 480 L CA -0.321 54.541 54.840 0.036 0.000 0.822 480 L CB 1.745 43.828 42.059 0.039 0.000 1.285 480 L HN 0.393 nan 8.230 nan 0.000 0.409 481 K N 1.648 122.071 120.400 0.039 0.000 2.284 481 K HA 0.158 4.619 4.320 0.234 0.000 0.198 481 K C 0.366 177.002 176.600 0.060 0.000 1.048 481 K CA 0.005 56.318 56.287 0.043 0.000 0.987 481 K CB -0.070 32.446 32.500 0.026 0.000 0.800 481 K HN 0.451 nan 8.250 nan 0.000 0.486 482 N N 3.329 122.062 118.700 0.054 0.000 2.400 482 N HA -0.048 4.832 4.740 0.234 0.000 0.267 482 N C -0.841 174.731 175.510 0.104 0.000 1.208 482 N CA 0.123 53.211 53.050 0.064 0.000 0.951 482 N CB 0.668 39.181 38.487 0.044 0.000 1.227 482 N HN 0.304 nan 8.380 nan 0.000 0.488 483 D N 1.487 121.988 120.400 0.169 0.000 2.538 483 D HA 0.041 4.822 4.640 0.234 0.000 0.231 483 D C 0.357 176.910 176.300 0.421 0.000 1.229 483 D CA -0.049 54.112 54.000 0.268 0.000 0.828 483 D CB -0.214 40.785 40.800 0.332 0.000 1.035 483 D HN 0.505 nan 8.370 nan 0.000 0.495 484 E N 0.735 121.094 120.200 0.266 0.000 2.338 484 E HA -0.135 4.355 4.350 0.234 0.000 0.197 484 E C 0.599 177.386 176.600 0.313 0.000 1.007 484 E CA 1.179 57.719 56.400 0.233 0.000 0.849 484 E CB 0.106 29.837 29.700 0.051 0.000 0.774 484 E HN 0.412 nan 8.360 nan 0.000 0.506 485 D N -0.876 119.663 120.400 0.233 0.000 2.328 485 D HA -0.091 4.689 4.640 0.234 0.000 0.221 485 D C 0.084 176.468 176.300 0.140 0.000 1.072 485 D CA -0.122 53.974 54.000 0.160 0.000 0.850 485 D CB -0.743 40.100 40.800 0.071 0.000 0.922 485 D HN 0.191 nan 8.370 nan 0.000 0.516 486 H N 0.128 119.255 119.070 0.094 0.000 3.091 486 H HA 0.326 5.022 4.556 0.234 0.000 0.289 486 H C 1.543 176.739 175.328 -0.221 0.000 0.995 486 H CA 0.053 56.005 56.048 -0.159 0.000 1.461 486 H CB 1.176 30.726 29.762 -0.352 0.000 1.510 486 H HN 0.077 nan 8.280 nan 0.000 0.546 487 A N 4.389 127.211 122.820 0.004 0.000 1.971 487 A HA -0.311 4.149 4.320 0.234 0.000 0.222 487 A C 1.943 179.579 177.584 0.087 0.000 1.182 487 A CA 2.071 54.119 52.037 0.019 0.000 0.649 487 A CB -0.908 18.037 19.000 -0.091 0.000 0.818 487 A HN 1.027 nan 8.150 nan 0.000 0.458 488 H N -2.447 116.575 119.070 -0.079 0.000 2.426 488 H HA -0.261 4.435 4.556 0.233 0.000 0.298 488 H C 2.033 177.164 175.328 -0.328 0.000 1.107 488 H CA 1.428 57.242 56.048 -0.391 0.000 1.298 488 H CB -0.155 29.096 29.762 -0.851 0.000 1.377 488 H HN 0.829 nan 8.280 nan 0.000 0.519 489 W N 0.172 121.515 121.300 0.071 0.000 2.354 489 W HA -0.212 4.587 4.660 0.233 0.000 0.315 489 W C 3.052 179.578 176.519 0.011 0.000 1.206 489 W CA 1.184 58.546 57.345 0.028 0.000 1.290 489 W CB -0.662 28.820 29.460 0.037 0.000 1.152 489 W HN 0.120 nan 8.180 nan 0.000 0.489 490 T N -0.623 114.062 114.554 0.218 0.000 2.904 490 T HA -0.163 4.328 4.350 0.234 0.000 0.267 490 T C 1.477 176.071 174.700 -0.176 0.000 1.059 490 T CA 1.672 63.795 62.100 0.039 0.000 1.137 490 T CB -0.294 68.605 68.868 0.051 0.000 0.879 490 T HN 0.197 nan 8.240 nan 0.000 0.467 491 E N 0.712 120.863 120.200 -0.081 0.000 2.153 491 E HA -0.029 4.461 4.350 0.234 0.000 0.194 491 E C 2.560 179.094 176.600 -0.109 0.000 0.988 491 E CA 0.999 57.333 56.400 -0.110 0.000 0.811 491 E CB -0.310 29.369 29.700 -0.035 0.000 0.746 491 E HN 0.724 nan 8.360 nan 0.000 0.466 492 A N 1.645 124.434 122.820 -0.053 0.000 1.873 492 A HA -0.180 4.280 4.320 0.234 0.000 0.215 492 A C 1.961 179.551 177.584 0.010 0.000 1.186 492 A CA 1.151 53.182 52.037 -0.010 0.000 0.616 492 A CB -0.172 18.869 19.000 0.069 0.000 0.823 492 A HN -0.026 nan 8.150 nan 0.000 0.442 493 K N -0.532 119.879 120.400 0.018 0.000 2.209 493 K HA -0.060 4.400 4.320 0.234 0.000 0.204 493 K C 1.931 178.536 176.600 0.008 0.000 1.048 493 K CA 1.350 57.685 56.287 0.080 0.000 0.940 493 K CB -0.469 32.171 32.500 0.233 0.000 0.729 493 K HN 0.608 nan 8.250 nan 0.000 0.451 494 M N 0.032 119.460 119.600 -0.287 0.000 2.132 494 M HA -0.155 4.465 4.480 0.234 0.000 0.263 494 M C 1.847 178.109 176.300 -0.064 0.000 1.065 494 M CA 1.134 56.189 55.300 -0.408 0.000 1.122 494 M CB -0.181 32.062 32.600 -0.595 0.000 1.365 494 M HN -0.018 nan 8.290 nan 0.000 0.411 495 L N -0.201 121.052 121.223 0.050 0.000 2.005 495 L HA -0.154 4.326 4.340 0.234 0.000 0.207 495 L C 2.368 179.294 176.870 0.094 0.000 1.072 495 L CA 1.570 56.487 54.840 0.128 0.000 0.744 495 L CB -1.583 40.504 42.059 0.047 0.000 0.895 495 L HN 0.268 nan 8.230 nan 0.000 0.433 496 L N 0.693 121.958 121.223 0.070 0.000 1.989 496 L HA -0.219 4.261 4.340 0.234 0.000 0.211 496 L C 1.919 178.848 176.870 0.098 0.000 1.071 496 L CA 2.097 56.990 54.840 0.088 0.000 0.749 496 L CB -1.061 41.056 42.059 0.097 0.000 0.890 496 L HN 0.533 nan 8.230 nan 0.000 0.431 497 D N -3.031 117.427 120.400 0.097 0.000 2.336 497 D HA -0.088 4.692 4.640 0.234 0.000 0.229 497 D C 1.139 177.499 176.300 0.099 0.000 1.061 497 D CA 0.277 54.325 54.000 0.081 0.000 0.875 497 D CB -0.628 40.218 40.800 0.077 0.000 0.904 497 D HN 0.320 nan 8.370 nan 0.000 0.525 498 N N -0.102 118.682 118.700 0.140 0.000 2.236 498 N HA 0.136 5.016 4.740 0.234 0.000 0.196 498 N C -0.218 175.472 175.510 0.299 0.000 1.114 498 N CA -0.129 53.059 53.050 0.230 0.000 0.859 498 N CB 1.004 39.583 38.487 0.154 0.000 0.982 498 N HN 0.252 nan 8.380 nan 0.000 0.493 499 I N 1.227 121.929 120.570 0.220 0.000 2.352 499 I HA 0.087 4.397 4.170 0.234 0.000 0.290 499 I C -0.174 176.122 176.117 0.299 0.000 1.036 499 I CA -0.218 61.207 61.300 0.209 0.000 1.336 499 I CB 0.211 38.270 38.000 0.099 0.000 1.407 499 I HN -0.077 nan 8.210 nan 0.000 0.497 500 Y N 4.163 124.489 120.300 0.044 0.000 2.323 500 Y HA 0.423 5.113 4.550 0.234 0.000 0.331 500 Y C 0.863 176.807 175.900 0.074 0.000 1.092 500 Y CA -0.823 57.307 58.100 0.050 0.000 1.150 500 Y CB 1.749 40.227 38.460 0.030 0.000 1.200 500 Y HN 0.531 nan 8.280 nan 0.000 0.472 501 T N 0.446 115.089 114.554 0.147 0.000 2.855 501 T HA 0.312 4.802 4.350 0.234 0.000 0.281 501 T C -2.149 172.606 174.700 0.092 0.000 1.007 501 T CA -2.405 59.773 62.100 0.129 0.000 1.009 501 T CB 1.841 70.759 68.868 0.083 0.000 0.983 501 T HN 0.296 nan 8.240 nan 0.000 0.455 502 P HA -0.076 nan 4.420 nan 0.000 0.216 502 P C 1.198 178.519 177.300 0.036 0.000 1.150 502 P CA 0.949 64.085 63.100 0.061 0.000 0.843 502 P CB 0.114 31.845 31.700 0.052 0.000 0.787 503 E N -1.412 118.803 120.200 0.025 0.000 2.267 503 E HA -0.009 4.482 4.350 0.234 0.000 0.197 503 E C 1.600 178.197 176.600 -0.005 0.000 0.998 503 E CA 1.332 57.735 56.400 0.006 0.000 0.830 503 E CB -0.988 28.709 29.700 -0.004 0.000 0.751 503 E HN 0.281 nan 8.360 nan 0.000 0.491 504 G N -0.485 108.309 108.800 -0.010 0.000 2.176 504 G HA2 -0.246 3.854 3.960 0.234 0.000 0.253 504 G HA3 -0.246 3.854 3.960 0.234 0.000 0.253 504 G C 0.159 175.021 174.900 -0.064 0.000 0.979 504 G CA 0.129 45.204 45.100 -0.041 0.000 0.641 504 G HN 0.162 nan 8.290 nan 0.000 0.530 505 I N 1.931 122.473 120.570 -0.046 0.000 2.556 505 I HA 0.257 4.568 4.170 0.234 0.000 0.284 505 I C 1.340 177.421 176.117 -0.060 0.000 1.114 505 I CA -0.745 60.526 61.300 -0.049 0.000 1.418 505 I CB 0.378 38.354 38.000 -0.040 0.000 1.394 505 I HN 0.082 nan 8.210 nan 0.000 0.552 506 I N 7.942 128.471 120.570 -0.067 0.000 2.533 506 I HA 0.145 4.455 4.170 0.234 0.000 0.284 506 I C -1.985 174.124 176.117 -0.013 0.000 1.109 506 I CA -1.507 59.760 61.300 -0.055 0.000 1.412 506 I CB -0.012 37.952 38.000 -0.060 0.000 1.396 506 I HN 0.315 nan 8.210 nan 0.000 0.543 507 P HA 0.264 nan 4.420 nan 0.000 0.274 507 P C -0.642 176.693 177.300 0.059 0.000 1.231 507 P CA -0.159 62.969 63.100 0.047 0.000 0.790 507 P CB 0.829 32.606 31.700 0.128 0.000 0.951 508 T N 1.266 115.860 114.554 0.065 0.000 2.883 508 T HA 0.383 4.874 4.350 0.234 0.000 0.296 508 T C -0.456 174.311 174.700 0.111 0.000 1.117 508 T CA -0.623 61.521 62.100 0.074 0.000 1.006 508 T CB 0.579 69.474 68.868 0.044 0.000 1.191 508 T HN 0.016 nan 8.240 nan 0.000 0.508 509 L N 2.090 123.380 121.223 0.112 0.000 2.514 509 L HA 0.249 4.729 4.340 0.234 0.000 0.280 509 L C 0.318 177.302 176.870 0.191 0.000 1.223 509 L CA -0.074 54.856 54.840 0.150 0.000 0.864 509 L CB -0.565 41.557 42.059 0.105 0.000 1.118 509 L HN 0.595 nan 8.230 nan 0.000 0.494 510 F N 2.200 122.203 119.950 0.089 0.000 2.629 510 F HA 0.170 4.837 4.527 0.233 0.000 0.377 510 F C 1.548 177.377 175.800 0.049 0.000 1.101 510 F CA 0.250 58.311 58.000 0.102 0.000 1.301 510 F CB 0.413 39.525 39.000 0.187 0.000 1.062 510 F HN 0.669 nan 8.300 nan 0.000 0.583 511 G N 5.450 114.036 108.800 -0.358 0.000 2.808 511 G HA2 -0.310 3.790 3.960 0.234 0.000 0.225 511 G HA3 -0.310 3.790 3.960 0.234 0.000 0.225 511 G C -0.885 173.747 174.900 -0.448 0.000 1.210 511 G CA 1.098 45.958 45.100 -0.402 0.000 0.777 511 G HN 0.633 nan 8.290 nan 0.000 0.640 512 P HA 0.076 nan 4.420 nan 0.000 0.230 512 P C 1.231 178.336 177.300 -0.325 0.000 1.158 512 P CA 1.054 63.907 63.100 -0.410 0.000 0.769 512 P CB 0.103 31.566 31.700 -0.395 0.000 0.807 513 E N -1.188 118.823 120.200 -0.315 0.000 2.460 513 E HA 0.112 4.603 4.350 0.234 0.000 0.200 513 E C 1.834 178.263 176.600 -0.284 0.000 1.011 513 E CA -0.145 56.082 56.400 -0.289 0.000 0.912 513 E CB -0.054 29.604 29.700 -0.071 0.000 0.953 513 E HN 0.207 nan 8.360 nan 0.000 0.494 514 R N 1.683 122.067 120.500 -0.194 0.000 2.105 514 R HA -0.165 4.315 4.340 0.234 0.000 0.239 514 R C 1.906 178.101 176.300 -0.175 0.000 1.135 514 R CA 1.707 57.723 56.100 -0.140 0.000 0.967 514 R CB -0.187 30.056 30.300 -0.095 0.000 0.861 514 R HN 0.283 nan 8.270 nan 0.000 0.442 515 E N 0.227 120.300 120.200 -0.211 0.000 2.505 515 E HA -0.117 4.373 4.350 0.234 0.000 0.197 515 E C 0.933 177.386 176.600 -0.244 0.000 1.111 515 E CA 0.754 57.041 56.400 -0.188 0.000 0.887 515 E CB 0.171 29.778 29.700 -0.155 0.000 0.913 515 E HN 0.104 nan 8.360 nan 0.000 0.517 516 K N 0.414 120.585 120.400 -0.380 0.000 2.367 516 K HA 0.078 4.538 4.320 0.234 0.000 0.194 516 K C -0.217 176.228 176.600 -0.258 0.000 1.027 516 K CA 0.640 56.591 56.287 -0.559 0.000 1.075 516 K CB 1.036 32.648 32.500 -1.480 0.000 0.845 516 K HN 0.242 nan 8.250 nan 0.000 0.529 517 T N -1.712 112.776 114.554 -0.109 0.000 2.900 517 T HA 0.271 4.761 4.350 0.234 0.000 0.295 517 T C 0.155 174.862 174.700 0.012 0.000 1.044 517 T CA -0.962 61.154 62.100 0.027 0.000 0.995 517 T CB 1.799 70.737 68.868 0.117 0.000 1.072 517 T HN -0.226 nan 8.240 nan 0.000 0.473 518 Q N 0.326 120.148 119.800 0.035 0.000 2.319 518 Q HA 0.333 4.813 4.340 0.234 0.000 0.202 518 Q C 0.948 176.962 176.000 0.023 0.000 0.896 518 Q CA -0.134 55.679 55.803 0.018 0.000 0.942 518 Q CB 0.086 28.834 28.738 0.017 0.000 1.083 518 Q HN 0.907 nan 8.270 nan 0.000 0.510 519 A N 1.861 124.715 122.820 0.057 0.000 2.531 519 A HA 0.256 4.716 4.320 0.234 0.000 0.236 519 A C 0.391 177.969 177.584 -0.011 0.000 1.062 519 A CA -0.204 51.855 52.037 0.037 0.000 0.760 519 A CB -0.259 18.842 19.000 0.170 0.000 0.995 519 A HN 0.374 nan 8.150 nan 0.000 0.501 520 I N 0.292 120.816 120.570 -0.078 0.000 2.353 520 I HA 0.269 4.579 4.170 0.234 0.000 0.293 520 I C -0.491 175.575 176.117 -0.085 0.000 0.992 520 I CA -0.943 60.313 61.300 -0.073 0.000 1.268 520 I CB 0.848 38.798 38.000 -0.083 0.000 1.387 520 I HN 0.421 nan 8.210 nan 0.000 0.478 521 D N 5.705 126.079 120.400 -0.042 0.000 2.662 521 D HA 0.087 4.867 4.640 0.234 0.000 0.233 521 D C 1.238 177.503 176.300 -0.058 0.000 1.129 521 D CA 1.952 55.935 54.000 -0.028 0.000 0.851 521 D CB 0.897 41.686 40.800 -0.019 0.000 1.152 521 D HN 1.076 nan 8.370 nan 0.000 0.507 522 G N 3.258 112.028 108.800 -0.049 0.000 2.254 522 G HA2 -0.349 3.751 3.960 0.234 0.000 0.225 522 G HA3 -0.349 3.751 3.960 0.234 0.000 0.225 522 G C 1.024 175.864 174.900 -0.100 0.000 1.003 522 G CA 0.471 45.534 45.100 -0.061 0.000 0.622 522 G HN 0.568 nan 8.290 nan 0.000 0.507 523 E N 0.059 120.133 120.200 -0.211 0.000 2.267 523 E HA 0.006 4.497 4.350 0.234 0.000 0.197 523 E C 1.748 178.144 176.600 -0.340 0.000 0.998 523 E CA 1.469 57.683 56.400 -0.311 0.000 0.830 523 E CB -0.354 29.068 29.700 -0.464 0.000 0.751 523 E HN 0.517 nan 8.360 nan 0.000 0.491 524 F N 1.034 120.937 119.950 -0.077 0.000 2.754 524 F HA 0.190 4.857 4.527 0.234 0.000 0.297 524 F C 1.390 177.162 175.800 -0.048 0.000 1.122 524 F CA -0.390 57.524 58.000 -0.144 0.000 1.400 524 F CB -0.126 38.645 39.000 -0.382 0.000 1.117 524 F HN -0.138 nan 8.300 nan 0.000 0.587 525 R N 1.455 122.019 120.500 0.107 0.000 2.619 525 R HA 0.054 4.534 4.340 0.234 0.000 0.268 525 R C -1.254 175.106 176.300 0.101 0.000 0.990 525 R CA 0.359 56.519 56.100 0.100 0.000 1.092 525 R CB 0.133 30.466 30.300 0.055 0.000 0.935 525 R HN 0.043 nan 8.270 nan 0.000 0.415 526 L N 5.108 126.386 121.223 0.092 0.000 2.446 526 L HA 0.379 4.859 4.340 0.234 0.000 0.268 526 L C -0.147 176.750 176.870 0.044 0.000 0.975 526 L CA -0.239 54.616 54.840 0.025 0.000 0.848 526 L CB 1.484 43.500 42.059 -0.073 0.000 1.225 526 L HN 0.675 nan 8.230 nan 0.000 0.410 527 R N 1.612 122.137 120.500 0.041 0.000 2.652 527 R HA 0.688 5.168 4.340 0.234 0.000 0.272 527 R C 0.718 177.016 176.300 -0.004 0.000 1.162 527 R CA 0.049 56.174 56.100 0.043 0.000 1.199 527 R CB 0.108 30.437 30.300 0.049 0.000 1.166 527 R HN 0.807 nan 8.270 nan 0.000 0.597 528 G N 0.842 109.635 108.800 -0.012 0.000 2.574 528 G HA2 -0.377 3.723 3.960 0.234 0.000 0.282 528 G HA3 -0.377 3.723 3.960 0.234 0.000 0.282 528 G C 0.253 175.134 174.900 -0.032 0.000 1.257 528 G CA 0.628 45.715 45.100 -0.022 0.000 0.956 528 G HN 0.828 nan 8.290 nan 0.000 0.560 529 E N 0.154 120.341 120.200 -0.021 0.000 2.501 529 E HA 0.200 4.691 4.350 0.234 0.000 0.200 529 E C 1.876 178.473 176.600 -0.006 0.000 1.016 529 E CA 0.432 56.823 56.400 -0.015 0.000 0.921 529 E CB 0.155 29.849 29.700 -0.010 0.000 1.034 529 E HN 0.695 nan 8.360 nan 0.000 0.468 530 Q N 1.224 121.013 119.800 -0.019 0.000 2.096 530 Q HA -0.162 4.318 4.340 0.234 0.000 0.204 530 Q C 2.227 178.227 176.000 0.000 0.000 0.982 530 Q CA 1.570 57.352 55.803 -0.035 0.000 0.850 530 Q CB -0.167 28.523 28.738 -0.080 0.000 0.901 530 Q HN 0.252 nan 8.270 nan 0.000 0.422 531 R N 1.155 121.656 120.500 0.002 0.000 2.083 531 R HA -0.172 4.308 4.340 0.234 0.000 0.237 531 R C 1.977 178.328 176.300 0.085 0.000 1.137 531 R CA 1.627 57.757 56.100 0.049 0.000 0.951 531 R CB 0.039 30.333 30.300 -0.010 0.000 0.851 531 R HN 0.097 nan 8.270 nan 0.000 0.434 532 K N -0.785 119.627 120.400 0.020 0.000 2.097 532 K HA -0.091 4.369 4.320 0.234 0.000 0.206 532 K C 2.027 178.632 176.600 0.010 0.000 1.049 532 K CA 1.959 58.246 56.287 -0.000 0.000 0.933 532 K CB -0.036 32.449 32.500 -0.025 0.000 0.717 532 K HN 0.272 nan 8.250 nan 0.000 0.442 533 T N 1.092 115.670 114.554 0.041 0.000 2.674 533 T HA -0.169 4.321 4.350 0.234 0.000 0.265 533 T C 1.460 176.203 174.700 0.072 0.000 1.039 533 T CA 1.274 63.413 62.100 0.065 0.000 1.150 533 T CB -0.460 68.453 68.868 0.075 0.000 0.864 533 T HN 0.218 nan 8.240 nan 0.000 0.427 534 F N 1.818 121.733 119.950 -0.058 0.000 2.225 534 F HA -0.179 4.488 4.527 0.234 0.000 0.302 534 F C 2.001 177.778 175.800 -0.038 0.000 1.068 534 F CA 0.800 58.764 58.000 -0.061 0.000 1.327 534 F CB -0.416 38.553 39.000 -0.051 0.000 1.043 534 F HN -0.062 nan 8.300 nan 0.000 0.506 535 V N -0.058 119.806 119.914 -0.084 0.000 2.331 535 V HA -0.156 4.104 4.120 0.234 0.000 0.242 535 V C 2.396 178.372 176.094 -0.196 0.000 1.034 535 V CA 1.698 63.886 62.300 -0.187 0.000 1.027 535 V CB -0.566 31.216 31.823 -0.068 0.000 0.667 535 V HN 0.174 nan 8.190 nan 0.000 0.457 536 E N 0.440 120.542 120.200 -0.162 0.000 2.065 536 E HA -0.254 4.236 4.350 0.234 0.000 0.201 536 E C 2.227 178.744 176.600 -0.138 0.000 1.016 536 E CA 1.693 57.942 56.400 -0.251 0.000 0.818 536 E CB -0.443 29.000 29.700 -0.428 0.000 0.749 536 E HN 0.499 nan 8.360 nan 0.000 0.453 537 L N 0.024 121.264 121.223 0.028 0.000 2.043 537 L HA -0.244 4.237 4.340 0.234 0.000 0.212 537 L C 2.789 179.658 176.870 -0.002 0.000 1.075 537 L CA 1.330 56.274 54.840 0.174 0.000 0.752 537 L CB -0.423 41.690 42.059 0.090 0.000 0.891 537 L HN 0.177 nan 8.230 nan 0.000 0.432 538 M N -1.209 118.290 119.600 -0.169 0.000 2.099 538 M HA -0.195 4.425 4.480 0.234 0.000 0.262 538 M C 2.559 178.795 176.300 -0.107 0.000 1.067 538 M CA 1.716 56.901 55.300 -0.191 0.000 1.124 538 M CB -0.270 32.129 32.600 -0.335 0.000 1.353 538 M HN 0.118 nan 8.290 nan 0.000 0.410 539 R N -0.707 119.726 120.500 -0.111 0.000 2.061 539 R HA -0.082 4.399 4.340 0.234 0.000 0.230 539 R C 2.365 178.654 176.300 -0.019 0.000 1.140 539 R CA 1.464 57.519 56.100 -0.075 0.000 0.940 539 R CB -0.085 30.156 30.300 -0.098 0.000 0.839 539 R HN 0.263 nan 8.270 nan 0.000 0.429 540 R N -1.001 119.497 120.500 -0.002 0.000 2.175 540 R HA 0.035 4.516 4.340 0.234 0.000 0.202 540 R C 1.903 178.367 176.300 0.274 0.000 1.018 540 R CA 0.749 56.904 56.100 0.092 0.000 1.029 540 R CB 0.270 30.565 30.300 -0.008 0.000 0.959 540 R HN 0.280 nan 8.270 nan 0.000 0.480 541 G N -0.246 108.772 108.800 0.364 0.000 2.712 541 G HA2 -0.126 3.974 3.960 0.234 0.000 0.212 541 G HA3 -0.126 3.974 3.960 0.234 0.000 0.212 541 G C 0.152 175.141 174.900 0.150 0.000 1.142 541 G CA 0.298 45.647 45.100 0.416 0.000 0.789 541 G HN 0.397 nan 8.290 nan 0.000 0.535 542 D N -0.714 119.741 120.400 0.091 0.000 2.911 542 D HA -0.136 4.644 4.640 0.234 0.000 0.227 542 D C 0.305 176.601 176.300 -0.006 0.000 1.164 542 D CA 0.570 54.594 54.000 0.040 0.000 0.782 542 D CB -1.041 39.805 40.800 0.076 0.000 1.094 542 D HN 0.268 nan 8.370 nan 0.000 0.425 543 L N 0.475 121.666 121.223 -0.053 0.000 2.379 543 L HA 0.413 4.894 4.340 0.234 0.000 0.269 543 L C -1.613 175.212 176.870 -0.075 0.000 1.084 543 L CA -1.550 53.244 54.840 -0.076 0.000 0.802 543 L CB 0.774 42.758 42.059 -0.125 0.000 1.175 543 L HN -0.202 nan 8.230 nan 0.000 0.448 544 P HA 0.024 nan 4.420 nan 0.000 0.269 544 P C 0.998 178.283 177.300 -0.025 0.000 1.215 544 P CA -0.324 62.761 63.100 -0.026 0.000 0.780 544 P CB 0.953 32.668 31.700 0.025 0.000 0.898 545 V N 1.008 120.903 119.914 -0.032 0.000 2.220 545 V HA -0.254 4.006 4.120 0.234 0.000 0.250 545 V C 2.130 178.307 176.094 0.139 0.000 1.056 545 V CA 2.438 64.737 62.300 -0.001 0.000 1.016 545 V CB -1.569 30.255 31.823 0.002 0.000 0.639 545 V HN 0.727 nan 8.190 nan 0.000 0.446 546 W N 0.175 121.463 121.300 -0.020 0.000 2.317 546 W HA -0.285 4.515 4.660 0.234 0.000 0.318 546 W C 2.263 178.777 176.519 -0.008 0.000 1.227 546 W CA 2.258 59.597 57.345 -0.010 0.000 1.269 546 W CB -0.534 28.906 29.460 -0.034 0.000 1.155 546 W HN 0.214 nan 8.180 nan 0.000 0.484 547 L N 1.054 122.374 121.223 0.162 0.000 1.956 547 L HA -0.284 4.196 4.340 0.234 0.000 0.216 547 L C 2.617 179.302 176.870 -0.308 0.000 1.073 547 L CA 2.930 57.707 54.840 -0.105 0.000 0.762 547 L CB -1.534 40.570 42.059 0.075 0.000 0.889 547 L HN 0.003 nan 8.230 nan 0.000 0.433 548 S N -1.371 114.233 115.700 -0.161 0.000 2.381 548 S HA -0.330 4.281 4.470 0.234 0.000 0.230 548 S C 1.805 176.398 174.600 -0.012 0.000 1.052 548 S CA 1.977 60.078 58.200 -0.164 0.000 1.068 548 S CB -0.952 62.066 63.200 -0.303 0.000 0.918 548 S HN 0.598 nan 8.310 nan 0.000 0.448 549 Y N 2.762 123.077 120.300 0.025 0.000 2.049 549 Y HA -0.204 4.487 4.550 0.234 0.000 0.277 549 Y C 2.263 177.882 175.900 -0.468 0.000 1.143 549 Y CA 1.715 59.777 58.100 -0.063 0.000 1.115 549 Y CB -0.351 37.964 38.460 -0.242 0.000 0.975 549 Y HN 0.005 nan 8.280 nan 0.000 0.487 550 K N -0.262 119.649 120.400 -0.815 0.000 2.074 550 K HA -0.164 4.296 4.320 0.234 0.000 0.209 550 K C 2.149 177.891 176.600 -1.431 0.000 1.048 550 K CA 1.657 57.168 56.287 -1.294 0.000 0.926 550 K CB -1.148 30.183 32.500 -1.948 0.000 0.713 550 K HN 0.340 nan 8.250 nan 0.000 0.444 551 V N 1.370 120.542 119.914 -1.236 0.000 2.307 551 V HA -0.207 4.054 4.120 0.234 0.000 0.245 551 V C 2.544 178.296 176.094 -0.570 0.000 1.045 551 V CA 1.904 63.584 62.300 -1.033 0.000 1.024 551 V CB -0.928 30.328 31.823 -0.945 0.000 0.651 551 V HN 0.289 nan 8.190 nan 0.000 0.449 552 A N 1.175 123.749 122.820 -0.410 0.000 1.883 552 A HA -0.214 4.246 4.320 0.234 0.000 0.217 552 A C 2.445 179.844 177.584 -0.308 0.000 1.186 552 A CA 2.370 54.263 52.037 -0.240 0.000 0.624 552 A CB -0.923 18.024 19.000 -0.088 0.000 0.822 552 A HN 0.687 nan 8.150 nan 0.000 0.444 553 S N -0.223 115.169 115.700 -0.514 0.000 2.547 553 S HA 0.218 4.828 4.470 0.234 0.000 0.235 553 S C 1.567 175.993 174.600 -0.290 0.000 0.980 553 S CA 0.888 58.809 58.200 -0.465 0.000 0.941 553 S CB -0.326 62.442 63.200 -0.720 0.000 0.763 553 S HN 0.852 nan 8.310 nan 0.000 0.532 554 A N 0.858 123.513 122.820 -0.275 0.000 2.218 554 A HA 0.587 5.047 4.320 0.234 0.000 0.209 554 A C 1.737 179.297 177.584 -0.040 0.000 1.168 554 A CA 0.390 52.371 52.037 -0.094 0.000 0.804 554 A CB -0.878 18.136 19.000 0.023 0.000 0.834 554 A HN 1.403 nan 8.150 nan 0.000 0.482 555 G N -0.609 108.144 108.800 -0.077 0.000 2.136 555 G HA2 -0.209 3.891 3.960 0.234 0.000 0.242 555 G HA3 -0.209 3.891 3.960 0.234 0.000 0.242 555 G C 0.086 174.992 174.900 0.011 0.000 0.989 555 G CA 0.160 45.243 45.100 -0.028 0.000 0.682 555 G HN 0.456 nan 8.290 nan 0.000 0.522 556 I N 1.656 122.231 120.570 0.008 0.000 2.556 556 I HA 0.277 4.587 4.170 0.234 0.000 0.284 556 I C 1.229 177.400 176.117 0.090 0.000 1.114 556 I CA 0.090 61.432 61.300 0.069 0.000 1.418 556 I CB 1.347 39.394 38.000 0.078 0.000 1.394 556 I HN 0.210 nan 8.210 nan 0.000 0.552 557 S N 5.015 120.786 115.700 0.118 0.000 2.549 557 S HA 0.011 4.621 4.470 0.234 0.000 0.279 557 S C 1.016 175.737 174.600 0.202 0.000 1.321 557 S CA -0.220 58.063 58.200 0.139 0.000 1.054 557 S CB 0.373 63.639 63.200 0.111 0.000 0.899 557 S HN 0.532 nan 8.310 nan 0.000 0.497 558 Y N 4.673 125.037 120.300 0.106 0.000 2.096 558 Y HA -0.253 4.438 4.550 0.234 0.000 0.278 558 Y C 2.113 178.090 175.900 0.128 0.000 1.192 558 Y CA 2.550 60.739 58.100 0.149 0.000 1.143 558 Y CB -0.335 38.192 38.460 0.111 0.000 0.963 558 Y HN 0.756 nan 8.280 nan 0.000 0.505 559 K N 0.992 121.426 120.400 0.057 0.000 2.280 559 K HA -0.131 4.329 4.320 0.234 0.000 0.202 559 K C 0.326 176.851 176.600 -0.125 0.000 1.047 559 K CA 0.873 57.108 56.287 -0.087 0.000 0.942 559 K CB -0.276 32.245 32.500 0.035 0.000 0.739 559 K HN 0.365 nan 8.250 nan 0.000 0.457 560 D N -0.071 120.321 120.400 -0.013 0.000 2.304 560 D HA 0.052 4.832 4.640 0.234 0.000 0.250 560 D C 0.099 176.417 176.300 0.029 0.000 1.107 560 D CA 0.043 54.063 54.000 0.034 0.000 0.885 560 D CB 0.721 41.599 40.800 0.130 0.000 1.192 560 D HN -0.008 nan 8.370 nan 0.000 0.436 561 R N 2.686 123.145 120.500 -0.069 0.000 2.549 561 R HA 0.073 4.553 4.340 0.234 0.000 0.361 561 R C 1.082 177.228 176.300 -0.257 0.000 0.969 561 R CA -0.127 55.796 56.100 -0.296 0.000 1.158 561 R CB 0.115 30.161 30.300 -0.422 0.000 1.456 561 R HN 0.533 nan 8.270 nan 0.000 0.540 562 E N 0.888 121.102 120.200 0.023 0.000 2.204 562 E HA -0.142 4.348 4.350 0.234 0.000 0.195 562 E C 1.365 178.023 176.600 0.097 0.000 0.990 562 E CA 1.309 57.795 56.400 0.144 0.000 0.821 562 E CB -0.013 29.780 29.700 0.155 0.000 0.750 562 E HN 0.438 nan 8.360 nan 0.000 0.477 563 W N -0.673 120.686 121.300 0.098 0.000 2.611 563 W HA -0.103 4.697 4.660 0.233 0.000 0.251 563 W C 0.913 177.440 176.519 0.012 0.000 1.265 563 W CA 0.165 57.561 57.345 0.085 0.000 1.295 563 W CB -1.038 28.568 29.460 0.244 0.000 1.129 563 W HN 0.050 nan 8.180 nan 0.000 0.630 564 C N 0.335 119.125 119.300 -0.851 0.000 2.522 564 C HA 0.003 4.603 4.460 0.234 0.000 0.271 564 C C 1.806 176.260 174.990 -0.893 0.000 1.425 564 C CA 0.475 58.866 59.018 -1.044 0.000 1.751 564 C CB -1.857 24.923 27.740 -1.599 0.000 1.775 564 C HN 0.255 nan 8.230 nan 0.000 0.557 565 F N -0.477 119.415 119.950 -0.096 0.000 2.834 565 F HA 0.131 4.798 4.527 0.234 0.000 0.332 565 F C 1.866 177.654 175.800 -0.019 0.000 1.056 565 F CA 0.323 58.289 58.000 -0.057 0.000 1.178 565 F CB -0.622 38.328 39.000 -0.083 0.000 1.037 565 F HN 0.058 nan 8.300 nan 0.000 0.580 566 T N -1.055 113.577 114.554 0.130 0.000 3.268 566 T HA 0.556 5.046 4.350 0.234 0.000 0.244 566 T C 0.632 175.345 174.700 0.021 0.000 0.915 566 T CA -0.162 61.985 62.100 0.079 0.000 0.935 566 T CB -0.568 68.345 68.868 0.074 0.000 1.110 566 T HN 0.134 nan 8.240 nan 0.000 0.573 567 G N 0.713 109.530 108.800 0.027 0.000 2.511 567 G HA2 0.586 4.686 3.960 0.234 0.000 0.316 567 G HA3 0.586 4.686 3.960 0.234 0.000 0.316 567 G C -0.720 174.180 174.900 0.001 0.000 1.210 567 G CA -0.983 44.115 45.100 -0.002 0.000 0.969 567 G HN 0.506 nan 8.290 nan 0.000 0.492 568 E N -0.118 120.076 120.200 -0.008 0.000 2.374 568 E HA 0.219 4.710 4.350 0.234 0.000 0.260 568 E C 1.409 178.013 176.600 0.006 0.000 1.101 568 E CA -0.739 55.660 56.400 -0.002 0.000 0.907 568 E CB 1.143 30.841 29.700 -0.003 0.000 1.014 568 E HN 0.366 nan 8.360 nan 0.000 0.427 569 R N 2.358 122.862 120.500 0.006 0.000 2.096 569 R HA -0.208 4.272 4.340 0.234 0.000 0.240 569 R C 1.097 177.397 176.300 0.000 0.000 1.139 569 R CA 2.027 58.130 56.100 0.005 0.000 0.952 569 R CB -0.597 29.705 30.300 0.004 0.000 0.854 569 R HN 0.827 nan 8.270 nan 0.000 0.436 570 N N -0.224 118.476 118.700 0.001 0.000 2.575 570 N HA -0.108 4.772 4.740 0.234 0.000 0.192 570 N C 0.178 175.682 175.510 -0.010 0.000 1.200 570 N CA 0.508 53.556 53.050 -0.003 0.000 0.897 570 N CB -0.197 38.292 38.487 0.004 0.000 0.990 570 N HN 0.087 nan 8.380 nan 0.000 0.449 571 N N 0.659 119.355 118.700 -0.006 0.000 2.268 571 N HA -0.021 4.859 4.740 0.234 0.000 0.204 571 N C -0.348 175.143 175.510 -0.033 0.000 1.124 571 N CA -0.078 52.968 53.050 -0.007 0.000 0.838 571 N CB 0.211 38.712 38.487 0.022 0.000 0.994 571 N HN 0.372 nan 8.380 nan 0.000 0.489 572 Q N 1.417 121.193 119.800 -0.040 0.000 2.286 572 Q HA 0.106 4.586 4.340 0.234 0.000 0.267 572 Q C -0.125 175.808 176.000 -0.112 0.000 1.028 572 Q CA 0.031 55.809 55.803 -0.042 0.000 0.901 572 Q CB 0.226 28.951 28.738 -0.022 0.000 1.183 572 Q HN 0.136 nan 8.270 nan 0.000 0.392 573 I N 5.532 126.035 120.570 -0.112 0.000 2.754 573 I HA 0.074 4.384 4.170 0.234 0.000 0.285 573 I C -0.036 176.026 176.117 -0.093 0.000 1.166 573 I CA -0.111 61.078 61.300 -0.185 0.000 1.417 573 I CB -0.114 37.850 38.000 -0.060 0.000 1.382 573 I HN 0.655 nan 8.210 nan 0.000 0.588 574 L N 3.744 124.909 121.223 -0.097 0.000 2.401 574 L HA 0.625 5.105 4.340 0.234 0.000 0.266 574 L C -0.402 176.486 176.870 0.029 0.000 0.991 574 L CA -0.702 54.127 54.840 -0.018 0.000 0.818 574 L CB 2.011 44.059 42.059 -0.018 0.000 1.321 574 L HN 0.517 nan 8.230 nan 0.000 0.413 575 E N 2.224 122.450 120.200 0.043 0.000 2.176 575 E HA 0.220 4.710 4.350 0.234 0.000 0.267 575 E C -0.718 175.908 176.600 0.043 0.000 0.893 575 E CA -0.469 55.967 56.400 0.060 0.000 0.761 575 E CB 1.048 30.787 29.700 0.064 0.000 1.133 575 E HN 0.708 nan 8.360 nan 0.000 0.409 576 E N 3.578 123.804 120.200 0.044 0.000 2.202 576 E HA -0.311 4.179 4.350 0.234 0.000 0.214 576 E C -0.368 176.246 176.600 0.023 0.000 1.303 576 E CA 1.342 57.760 56.400 0.030 0.000 0.714 576 E CB -1.909 27.805 29.700 0.024 0.000 1.130 576 E HN 0.949 nan 8.360 nan 0.000 0.356 577 N N -2.336 116.378 118.700 0.024 0.000 2.965 577 N HA -0.239 4.642 4.740 0.234 0.000 0.232 577 N C 0.209 175.726 175.510 0.012 0.000 0.913 577 N CA 1.327 54.387 53.050 0.017 0.000 0.981 577 N CB -0.908 37.587 38.487 0.013 0.000 1.077 577 N HN 0.510 nan 8.380 nan 0.000 0.589 578 M N -0.522 119.087 119.600 0.015 0.000 2.456 578 M HA 0.475 5.095 4.480 0.234 0.000 0.324 578 M C -0.602 175.705 176.300 0.012 0.000 1.124 578 M CA -0.641 54.666 55.300 0.012 0.000 0.959 578 M CB 1.819 34.427 32.600 0.012 0.000 1.692 578 M HN -0.096 nan 8.290 nan 0.000 0.444 579 E N 2.199 122.404 120.200 0.009 0.000 2.328 579 E HA 0.207 4.698 4.350 0.234 0.000 0.265 579 E C -0.678 175.933 176.600 0.019 0.000 1.057 579 E CA -0.302 56.103 56.400 0.009 0.000 0.916 579 E CB 0.910 30.613 29.700 0.006 0.000 0.993 579 E HN 0.476 nan 8.360 nan 0.000 0.446 580 V N 4.653 124.583 119.914 0.027 0.000 2.529 580 V HA -0.030 4.230 4.120 0.234 0.000 0.292 580 V C 0.385 176.509 176.094 0.051 0.000 1.028 580 V CA 0.614 62.940 62.300 0.043 0.000 1.074 580 V CB 0.278 32.138 31.823 0.061 0.000 0.958 580 V HN 0.657 nan 8.190 nan 0.000 0.481 581 E N 3.787 124.013 120.200 0.044 0.000 2.266 581 E HA 0.697 5.187 4.350 0.234 0.000 0.268 581 E C -1.092 175.530 176.600 0.038 0.000 0.879 581 E CA -0.846 55.579 56.400 0.042 0.000 0.762 581 E CB 3.113 32.822 29.700 0.015 0.000 1.199 581 E HN 0.534 nan 8.360 nan 0.000 0.422 582 I N 0.402 120.999 120.570 0.045 0.000 2.686 582 I HA 0.507 4.817 4.170 0.234 0.000 0.295 582 I C -1.381 174.726 176.117 -0.016 0.000 1.114 582 I CA -0.232 61.088 61.300 0.034 0.000 1.038 582 I CB 1.009 39.053 38.000 0.074 0.000 1.238 582 I HN 0.729 nan 8.210 nan 0.000 0.420 583 W N 6.177 127.458 121.300 -0.032 0.000 2.342 583 W HA 0.547 5.347 4.660 0.234 0.000 0.310 583 W C 0.494 176.968 176.519 -0.074 0.000 1.128 583 W CA -0.308 56.998 57.345 -0.065 0.000 1.322 583 W CB -0.261 29.169 29.460 -0.050 0.000 1.251 583 W HN 0.795 nan 8.180 nan 0.000 0.439 584 T N 0.117 114.598 114.554 -0.122 0.000 2.795 584 T HA 0.069 4.560 4.350 0.234 0.000 0.314 584 T C 1.477 176.122 174.700 -0.092 0.000 1.069 584 T CA 0.549 62.578 62.100 -0.119 0.000 1.071 584 T CB 0.707 69.457 68.868 -0.196 0.000 0.988 584 T HN 0.909 nan 8.240 nan 0.000 0.543 585 R N 0.474 120.923 120.500 -0.086 0.000 2.235 585 R HA -0.027 4.453 4.340 0.234 0.000 0.213 585 R C 0.906 177.166 176.300 -0.067 0.000 1.059 585 R CA 1.288 57.345 56.100 -0.072 0.000 0.997 585 R CB -0.330 29.925 30.300 -0.074 0.000 0.884 585 R HN 0.743 nan 8.270 nan 0.000 0.462 586 E N 0.431 120.584 120.200 -0.079 0.000 2.474 586 E HA 0.188 4.678 4.350 0.234 0.000 0.195 586 E C 0.327 176.881 176.600 -0.077 0.000 1.039 586 E CA 0.578 56.935 56.400 -0.072 0.000 0.881 586 E CB 0.827 30.483 29.700 -0.074 0.000 0.970 586 E HN 0.530 nan 8.360 nan 0.000 0.486 587 G N 1.132 109.881 108.800 -0.087 0.000 2.643 587 G HA2 -0.227 3.873 3.960 0.234 0.000 0.280 587 G HA3 -0.227 3.873 3.960 0.234 0.000 0.280 587 G C -0.592 174.249 174.900 -0.099 0.000 1.120 587 G CA -0.214 44.837 45.100 -0.082 0.000 1.165 587 G HN 0.166 nan 8.290 nan 0.000 0.540 588 E N -0.588 119.533 120.200 -0.133 0.000 2.390 588 E HA 0.536 5.026 4.350 0.234 0.000 0.277 588 E C -0.364 176.132 176.600 -0.173 0.000 0.939 588 E CA -1.015 55.292 56.400 -0.155 0.000 0.769 588 E CB 1.794 31.375 29.700 -0.198 0.000 1.251 588 E HN 0.231 nan 8.360 nan 0.000 0.450 589 K N 2.012 122.323 120.400 -0.148 0.000 2.213 589 K HA 0.447 4.907 4.320 0.234 0.000 0.270 589 K C -0.897 175.598 176.600 -0.175 0.000 1.002 589 K CA -0.395 55.810 56.287 -0.137 0.000 0.868 589 K CB 1.097 33.548 32.500 -0.081 0.000 1.093 589 K HN 0.204 nan 8.250 nan 0.000 0.454 590 K N 2.343 122.614 120.400 -0.216 0.000 2.502 590 K HA 0.315 4.775 4.320 0.234 0.000 0.257 590 K C -0.987 175.617 176.600 0.006 0.000 0.938 590 K CA -1.039 55.133 56.287 -0.192 0.000 0.819 590 K CB 2.387 34.591 32.500 -0.494 0.000 1.333 590 K HN 0.266 nan 8.250 nan 0.000 0.434 591 K N 1.560 122.001 120.400 0.069 0.000 2.368 591 K HA 0.112 4.572 4.320 0.234 0.000 0.282 591 K C -0.168 176.555 176.600 0.204 0.000 1.035 591 K CA -0.711 55.641 56.287 0.108 0.000 0.973 591 K CB 0.420 32.957 32.500 0.061 0.000 0.957 591 K HN 0.241 nan 8.250 nan 0.000 0.474 592 L N 4.463 125.779 121.223 0.155 0.000 2.600 592 L HA 0.019 4.499 4.340 0.234 0.000 0.278 592 L C -0.113 176.796 176.870 0.065 0.000 1.139 592 L CA 1.021 55.924 54.840 0.104 0.000 0.933 592 L CB -0.647 41.466 42.059 0.089 0.000 1.266 592 L HN 0.565 nan 8.230 nan 0.000 0.471 593 R N 5.945 126.469 120.500 0.040 0.000 2.855 593 R HA 0.414 4.894 4.340 0.234 0.000 0.261 593 R C -2.725 173.593 176.300 0.030 0.000 1.826 593 R CA -1.439 54.687 56.100 0.042 0.000 1.435 593 R CB 1.104 31.441 30.300 0.061 0.000 1.383 593 R HN 0.363 nan 8.270 nan 0.000 0.583 594 P HA 0.043 nan 4.420 nan 0.000 0.272 594 P C -0.005 177.406 177.300 0.186 0.000 1.230 594 P CA -0.301 62.923 63.100 0.207 0.000 0.788 594 P CB 1.042 33.000 31.700 0.430 0.000 0.949 595 K N 1.829 122.349 120.400 0.200 0.000 1.985 595 K HA -0.057 4.403 4.320 0.234 0.000 0.210 595 K C 0.019 176.504 176.600 -0.192 0.000 1.047 595 K CA 1.230 57.404 56.287 -0.188 0.000 0.932 595 K CB -0.018 32.073 32.500 -0.680 0.000 0.716 595 K HN 0.473 nan 8.250 nan 0.000 0.439 596 W N 1.666 123.126 121.300 0.267 0.000 2.390 596 W HA 0.279 5.080 4.660 0.234 0.000 0.312 596 W C -0.611 176.122 176.519 0.357 0.000 1.123 596 W CA -1.005 56.504 57.345 0.273 0.000 1.202 596 W CB 0.612 30.124 29.460 0.086 0.000 1.251 596 W HN 0.042 nan 8.180 nan 0.000 0.511 597 L N 4.270 125.820 121.223 0.544 0.000 2.280 597 L HA 0.320 4.801 4.340 0.234 0.000 0.287 597 L C -0.517 176.553 176.870 0.334 0.000 1.023 597 L CA 0.242 55.301 54.840 0.367 0.000 0.819 597 L CB 0.644 42.839 42.059 0.227 0.000 1.212 597 L HN 0.241 nan 8.230 nan 0.000 0.420 598 D N 3.664 124.238 120.400 0.290 0.000 2.481 598 D HA 0.371 5.151 4.640 0.234 0.000 0.246 598 D C 0.658 176.967 176.300 0.014 0.000 1.109 598 D CA 0.047 54.125 54.000 0.131 0.000 0.845 598 D CB 2.330 43.261 40.800 0.218 0.000 1.160 598 D HN 0.650 nan 8.370 nan 0.000 0.534 599 A N 4.530 127.259 122.820 -0.153 0.000 1.978 599 A HA -0.193 4.268 4.320 0.234 0.000 0.220 599 A C 1.888 179.083 177.584 -0.648 0.000 1.170 599 A CA 1.190 52.820 52.037 -0.678 0.000 0.636 599 A CB -0.192 18.485 19.000 -0.538 0.000 0.810 599 A HN 0.659 nan 8.150 nan 0.000 0.448 600 R N -0.362 119.952 120.500 -0.311 0.000 2.285 600 R HA -0.056 4.425 4.340 0.234 0.000 0.213 600 R C 1.851 178.049 176.300 -0.170 0.000 1.068 600 R CA 1.145 57.117 56.100 -0.212 0.000 1.004 600 R CB -0.474 29.757 30.300 -0.116 0.000 0.873 600 R HN 0.622 nan 8.270 nan 0.000 0.467 601 V N -1.529 118.267 119.914 -0.196 0.000 2.951 601 V HA -0.073 4.187 4.120 0.234 0.000 0.255 601 V C 1.213 177.288 176.094 -0.031 0.000 1.088 601 V CA 0.851 63.048 62.300 -0.172 0.000 1.109 601 V CB -0.474 31.023 31.823 -0.543 0.000 0.724 601 V HN 0.427 nan 8.190 nan 0.000 0.471 602 Y N -0.824 119.423 120.300 -0.088 0.000 2.682 602 Y HA 0.852 5.543 4.550 0.234 0.000 0.251 602 Y C 1.367 177.263 175.900 -0.007 0.000 1.172 602 Y CA -0.026 58.060 58.100 -0.023 0.000 1.186 602 Y CB -0.149 38.299 38.460 -0.021 0.000 1.216 602 Y HN 0.109 nan 8.280 nan 0.000 0.540 603 A N 1.017 123.700 122.820 -0.227 0.000 2.545 603 A HA 0.464 4.924 4.320 0.234 0.000 0.277 603 A C -0.648 176.895 177.584 -0.068 0.000 1.301 603 A CA 0.430 52.347 52.037 -0.200 0.000 0.935 603 A CB -0.571 18.234 19.000 -0.325 0.000 1.093 603 A HN 0.662 nan 8.150 nan 0.000 0.519 604 D N -3.589 116.804 120.400 -0.010 0.000 2.474 604 D HA 0.203 4.983 4.640 0.234 0.000 0.199 604 D C -2.664 173.660 176.300 0.039 0.000 1.151 604 D CA -0.820 53.188 54.000 0.013 0.000 0.785 604 D CB 0.395 41.196 40.800 0.002 0.000 2.567 604 D HN -0.180 nan 8.370 nan 0.000 0.491 605 P HA -0.254 nan 4.420 nan 0.000 0.220 605 P C 1.494 178.831 177.300 0.062 0.000 1.155 605 P CA 1.724 64.859 63.100 0.057 0.000 0.880 605 P CB 0.061 31.786 31.700 0.042 0.000 0.790 606 M N -1.680 117.951 119.600 0.051 0.000 2.159 606 M HA -0.130 4.490 4.480 0.234 0.000 0.263 606 M C 2.106 178.448 176.300 0.069 0.000 1.063 606 M CA 1.988 57.322 55.300 0.056 0.000 1.110 606 M CB -0.701 31.927 32.600 0.048 0.000 1.374 606 M HN -0.111 nan 8.290 nan 0.000 0.411 607 A N -0.241 122.617 122.820 0.064 0.000 2.014 607 A HA -0.069 4.391 4.320 0.234 0.000 0.218 607 A C 2.094 179.753 177.584 0.126 0.000 1.163 607 A CA 0.912 52.993 52.037 0.074 0.000 0.652 607 A CB -0.612 18.408 19.000 0.034 0.000 0.808 607 A HN 0.501 nan 8.150 nan 0.000 0.449 608 L N -0.703 120.598 121.223 0.130 0.000 2.162 608 L HA -0.000 4.480 4.340 0.234 0.000 0.205 608 L C 2.180 179.156 176.870 0.176 0.000 1.086 608 L CA 1.931 56.883 54.840 0.187 0.000 0.778 608 L CB -0.656 41.501 42.059 0.164 0.000 0.928 608 L HN 0.486 nan 8.230 nan 0.000 0.446 609 K N 0.155 120.628 120.400 0.123 0.000 2.044 609 K HA -0.249 4.211 4.320 0.234 0.000 0.210 609 K C 1.669 178.339 176.600 0.116 0.000 1.049 609 K CA 2.183 58.530 56.287 0.100 0.000 0.927 609 K CB -0.002 32.543 32.500 0.075 0.000 0.713 609 K HN 0.300 nan 8.250 nan 0.000 0.443 610 D N -0.035 120.447 120.400 0.135 0.000 2.092 610 D HA -0.194 4.587 4.640 0.234 0.000 0.193 610 D C 1.685 178.114 176.300 0.215 0.000 0.994 610 D CA 1.149 55.243 54.000 0.157 0.000 0.828 610 D CB -0.357 40.534 40.800 0.151 0.000 0.963 610 D HN 0.210 nan 8.370 nan 0.000 0.450 611 F N 1.748 121.754 119.950 0.093 0.000 2.269 611 F HA -0.106 4.561 4.527 0.234 0.000 0.301 611 F C 2.031 177.905 175.800 0.124 0.000 1.082 611 F CA 1.152 59.217 58.000 0.109 0.000 1.360 611 F CB 0.039 39.089 39.000 0.083 0.000 1.041 611 F HN -0.155 nan 8.300 nan 0.000 0.512 612 K N 0.026 120.455 120.400 0.049 0.000 2.057 612 K HA -0.165 4.295 4.320 0.234 0.000 0.207 612 K C 1.946 178.511 176.600 -0.059 0.000 1.049 612 K CA 1.642 57.904 56.287 -0.042 0.000 0.931 612 K CB -0.236 32.289 32.500 0.042 0.000 0.714 612 K HN 0.264 nan 8.250 nan 0.000 0.440 613 E N 0.368 120.573 120.200 0.010 0.000 2.106 613 E HA -0.186 4.304 4.350 0.234 0.000 0.192 613 E C 1.899 178.487 176.600 -0.020 0.000 0.984 613 E CA 0.891 57.296 56.400 0.008 0.000 0.806 613 E CB -0.299 29.432 29.700 0.052 0.000 0.750 613 E HN 0.290 nan 8.360 nan 0.000 0.458 614 F N 2.059 121.921 119.950 -0.147 0.000 2.102 614 F HA -0.114 4.553 4.527 0.234 0.000 0.298 614 F C 2.354 177.948 175.800 -0.343 0.000 1.105 614 F CA 1.545 59.425 58.000 -0.200 0.000 1.239 614 F CB -0.222 38.691 39.000 -0.145 0.000 0.991 614 F HN -0.013 nan 8.300 nan 0.000 0.474 615 A N -0.617 121.966 122.820 -0.396 0.000 2.019 615 A HA -0.131 4.329 4.320 0.234 0.000 0.219 615 A C 2.252 179.688 177.584 -0.246 0.000 1.164 615 A CA 1.877 53.600 52.037 -0.524 0.000 0.644 615 A CB -1.041 17.588 19.000 -0.618 0.000 0.805 615 A HN 0.476 nan 8.150 nan 0.000 0.449 616 S N -1.558 114.031 115.700 -0.185 0.000 2.335 616 S HA 0.296 4.906 4.470 0.234 0.000 0.217 616 S C 1.588 176.087 174.600 -0.169 0.000 1.032 616 S CA 1.287 59.420 58.200 -0.112 0.000 0.985 616 S CB -0.295 62.856 63.200 -0.082 0.000 0.896 616 S HN 1.632 nan 8.310 nan 0.000 0.445 617 G N 0.171 108.830 108.800 -0.235 0.000 2.173 617 G HA2 -0.116 3.984 3.960 0.234 0.000 0.142 617 G HA3 -0.116 3.984 3.960 0.234 0.000 0.142 617 G C 0.677 175.490 174.900 -0.144 0.000 1.019 617 G CA -0.181 44.775 45.100 -0.240 0.000 0.699 617 G HN 0.198 nan 8.290 nan 0.000 0.495 618 R N -0.103 120.334 120.500 -0.104 0.000 2.235 618 R HA 0.125 4.606 4.340 0.234 0.000 0.213 618 R C 1.303 177.597 176.300 -0.009 0.000 1.059 618 R CA 0.802 56.877 56.100 -0.042 0.000 0.997 618 R CB 0.096 30.385 30.300 -0.019 0.000 0.884 618 R HN 0.462 nan 8.270 nan 0.000 0.462 619 K N 0.000 120.385 120.400 -0.025 0.000 2.780 619 K HA 0.000 4.460 4.320 0.234 0.000 0.191 619 K CA 0.000 56.335 56.287 0.080 0.000 0.838 619 K CB 0.000 32.606 32.500 0.177 0.000 1.064 619 K HN 0.000 nan 8.250 nan 0.000 0.543