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 2ojh_1_A DATA FIRST_RESID 16 DATA SEQUENCE GSXRSSIEIF NIRTRKXRVV WQTPELFEAP NWSPDGKYLL LNSEGLLYRL DATA SEQUENCE SLAGDPSPEK VDTGFATICN NDHGISPDGA LYAISDKVEF GKSAIYLLPS DATA SEQUENCE TGGTPRLXTK NLPSYWHGWS PDGKSFTYCG IRDQVFDIYS XDIDSGVETR DATA SEQUENCE LTHGEGRNDG PDYSPDGRWI YFNSSRTGQX QIWRVRVDGS SVERITDSAY DATA SEQUENCE GDWFPHPSPS GDKVVFVSYD ADVFDHPRDL DVRVQLXDXD GGNVETLFDL DATA SEQUENCE FGGQGTXNSP NWSPDGDEFA YVRYFPV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 16 G C 0.000 174.864 174.900 -0.060 0.000 0.946 16 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 20 S N -0.570 115.257 115.700 0.211 0.000 2.513 20 S HA 0.662 5.132 4.470 -0.001 0.000 0.299 20 S C -1.196 173.350 174.600 -0.090 0.000 1.087 20 S CA -0.519 57.675 58.200 -0.009 0.000 1.012 20 S CB 2.022 65.265 63.200 0.072 0.000 1.044 20 S HN 0.177 nan 8.310 nan 0.000 0.485 21 S N 2.206 117.758 115.700 -0.247 0.000 2.733 21 S HA 0.502 4.972 4.470 -0.001 0.000 0.307 21 S C -0.795 173.627 174.600 -0.298 0.000 1.127 21 S CA -0.640 57.446 58.200 -0.191 0.000 1.097 21 S CB -0.320 62.823 63.200 -0.094 0.000 1.003 21 S HN 0.486 nan 8.310 nan 0.000 0.477 22 I N 4.799 125.241 120.570 -0.213 0.000 2.396 22 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 22 I C 0.554 176.484 176.117 -0.312 0.000 1.056 22 I CA 0.567 61.732 61.300 -0.225 0.000 1.365 22 I CB 0.640 38.602 38.000 -0.064 0.000 1.407 22 I HN 0.616 nan 8.210 nan 0.000 0.509 23 E N 5.911 125.779 120.200 -0.554 0.000 2.392 23 E HA 0.706 5.056 4.350 -0.001 0.000 0.269 23 E C -1.084 175.180 176.600 -0.561 0.000 0.924 23 E CA -0.887 55.138 56.400 -0.625 0.000 0.784 23 E CB 2.865 32.035 29.700 -0.882 0.000 1.292 23 E HN 0.336 nan 8.360 nan 0.000 0.447 24 I N 1.560 121.993 120.570 -0.227 0.000 2.545 24 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 24 I C -1.353 174.835 176.117 0.119 0.000 1.040 24 I CA -0.792 60.507 61.300 -0.002 0.000 1.068 24 I CB 1.543 39.550 38.000 0.010 0.000 1.251 24 I HN 0.399 nan 8.210 nan 0.000 0.424 25 F N 6.318 126.155 119.950 -0.188 0.000 2.507 25 F HA 0.457 4.983 4.527 -0.001 0.000 0.325 25 F C -0.336 175.281 175.800 -0.305 0.000 1.116 25 F CA -0.566 57.255 58.000 -0.299 0.000 0.930 25 F CB 1.321 40.029 39.000 -0.488 0.000 1.146 25 F HN 0.350 nan 8.300 nan 0.000 0.447 26 N N 6.685 125.000 118.700 -0.642 0.000 2.426 26 N HA 0.152 4.892 4.740 -0.001 0.000 0.257 26 N C 0.888 176.112 175.510 -0.478 0.000 1.002 26 N CA -0.284 52.543 53.050 -0.372 0.000 0.942 26 N CB 0.995 39.337 38.487 -0.241 0.000 1.112 26 N HN 0.876 nan 8.380 nan 0.000 0.499 27 I N 1.369 121.934 120.570 -0.009 0.000 3.111 27 I HA 0.035 4.205 4.170 -0.001 0.000 0.272 27 I C 1.450 177.631 176.117 0.107 0.000 1.268 27 I CA 0.308 61.732 61.300 0.205 0.000 1.467 27 I CB 0.124 38.429 38.000 0.508 0.000 1.087 27 I HN 0.170 nan 8.210 nan 0.000 0.467 28 R N 1.578 122.099 120.500 0.036 0.000 2.066 28 R HA 0.031 4.371 4.340 -0.001 0.000 0.224 28 R C 2.364 178.654 176.300 -0.017 0.000 1.122 28 R CA 1.974 58.089 56.100 0.025 0.000 0.974 28 R CB -1.451 28.861 30.300 0.021 0.000 0.871 28 R HN 0.598 nan 8.270 nan 0.000 0.435 29 T N -1.831 112.677 114.554 -0.077 0.000 3.065 29 T HA 0.135 4.484 4.350 -0.001 0.000 0.252 29 T C 0.513 175.134 174.700 -0.131 0.000 1.099 29 T CA -0.343 61.706 62.100 -0.086 0.000 1.063 29 T CB 0.201 69.013 68.868 -0.092 0.000 0.948 29 T HN 0.038 nan 8.240 nan 0.000 0.506 30 R N 1.030 121.377 120.500 -0.254 0.000 3.531 30 R HA -0.086 4.253 4.340 -0.001 0.000 0.280 30 R C -0.465 175.598 176.300 -0.394 0.000 1.130 30 R CA 0.604 56.494 56.100 -0.351 0.000 0.757 30 R CB -1.936 28.389 30.300 0.041 0.000 1.218 30 R HN 0.525 nan 8.270 nan 0.000 0.454 34 V N 2.703 122.571 119.914 -0.077 0.000 2.364 34 V HA 0.146 4.266 4.120 -0.001 0.000 0.272 34 V C 1.147 177.198 176.094 -0.071 0.000 1.036 34 V CA -0.435 61.809 62.300 -0.093 0.000 0.880 34 V CB 1.396 33.178 31.823 -0.067 0.000 0.991 34 V HN 0.712 nan 8.190 nan 0.000 0.460 35 V N 3.926 123.789 119.914 -0.086 0.000 2.379 35 V HA 0.100 4.220 4.120 -0.001 0.000 0.243 35 V C 0.210 176.357 176.094 0.088 0.000 1.035 35 V CA 1.082 63.356 62.300 -0.044 0.000 1.035 35 V CB 0.004 31.763 31.823 -0.107 0.000 0.673 35 V HN 0.858 nan 8.190 nan 0.000 0.457 36 W N -0.191 120.997 121.300 -0.186 0.000 3.818 36 W HA 0.481 5.141 4.660 0.000 0.000 0.283 36 W C -1.401 175.009 176.519 -0.181 0.000 1.265 36 W CA -0.926 56.305 57.345 -0.190 0.000 1.226 36 W CB 1.111 30.424 29.460 -0.245 0.000 1.281 36 W HN -0.042 nan 8.180 nan 0.000 0.539 37 Q N 2.941 122.347 119.800 -0.657 0.000 2.345 37 Q HA 0.721 5.061 4.340 -0.001 0.000 0.268 37 Q C -0.827 174.492 176.000 -1.135 0.000 1.054 37 Q CA -0.949 54.468 55.803 -0.644 0.000 0.835 37 Q CB 2.896 31.444 28.738 -0.316 0.000 1.339 37 Q HN 0.381 nan 8.270 nan 0.000 0.447 38 T N -0.034 114.022 114.554 -0.830 0.000 2.932 38 T HA 0.369 4.719 4.350 -0.001 0.000 0.318 38 T C -2.368 172.160 174.700 -0.286 0.000 1.265 38 T CA -1.796 59.834 62.100 -0.784 0.000 1.036 38 T CB 1.457 69.598 68.868 -1.212 0.000 1.209 38 T HN 0.299 nan 8.240 nan 0.000 0.484 39 P HA 0.125 nan 4.420 nan 0.000 0.237 39 P C 0.101 177.430 177.300 0.048 0.000 1.178 39 P CA 0.349 63.426 63.100 -0.037 0.000 0.766 39 P CB 0.332 32.008 31.700 -0.040 0.000 0.876 40 E N -0.206 120.043 120.200 0.082 0.000 2.345 40 E HA 0.310 4.660 4.350 -0.001 0.000 0.259 40 E C -0.440 176.347 176.600 0.312 0.000 1.117 40 E CA -0.917 55.613 56.400 0.217 0.000 0.913 40 E CB 0.596 30.518 29.700 0.370 0.000 1.057 40 E HN -0.080 nan 8.360 nan 0.000 0.432 41 L N 2.848 124.229 121.223 0.263 0.000 2.268 41 L HA 0.321 4.661 4.340 -0.001 0.000 0.289 41 L C -1.565 175.461 176.870 0.261 0.000 1.064 41 L CA 0.280 55.282 54.840 0.272 0.000 0.824 41 L CB -0.261 41.875 42.059 0.129 0.000 1.202 41 L HN 0.334 nan 8.230 nan 0.000 0.433 42 F N 3.006 123.083 119.950 0.212 0.000 2.522 42 F HA 0.599 5.125 4.527 -0.001 0.000 0.324 42 F C 0.184 176.126 175.800 0.236 0.000 1.077 42 F CA -0.546 57.566 58.000 0.187 0.000 0.944 42 F CB 1.810 40.914 39.000 0.172 0.000 1.175 42 F HN 0.423 nan 8.300 nan 0.000 0.468 43 E N 0.885 121.276 120.200 0.319 0.000 2.340 43 E HA 0.620 4.970 4.350 -0.001 0.000 0.273 43 E C -0.985 175.774 176.600 0.264 0.000 0.891 43 E CA -1.109 55.465 56.400 0.291 0.000 0.757 43 E CB 2.088 31.918 29.700 0.217 0.000 1.231 43 E HN 0.725 nan 8.360 nan 0.000 0.439 44 A N 2.234 125.174 122.820 0.199 0.000 2.475 44 A HA -0.105 4.215 4.320 -0.001 0.000 0.295 44 A C -2.398 175.304 177.584 0.198 0.000 1.457 44 A CA -0.059 52.061 52.037 0.139 0.000 0.734 44 A CB -1.648 17.389 19.000 0.062 0.000 1.118 44 A HN 0.301 nan 8.150 nan 0.000 0.400 45 P HA 0.227 nan 4.420 nan 0.000 0.276 45 P C -0.062 177.349 177.300 0.185 0.000 1.230 45 P CA 0.033 63.242 63.100 0.182 0.000 0.776 45 P CB 0.550 32.309 31.700 0.098 0.000 0.888 46 N N 1.569 120.405 118.700 0.226 0.000 2.482 46 N HA 0.361 5.100 4.740 -0.001 0.000 0.279 46 N C -0.950 174.696 175.510 0.227 0.000 1.182 46 N CA -0.524 52.666 53.050 0.233 0.000 0.969 46 N CB 1.124 39.751 38.487 0.233 0.000 1.201 46 N HN 0.494 nan 8.380 nan 0.000 0.523 47 W N 1.909 123.247 121.300 0.064 0.000 2.532 47 W HA 0.315 4.974 4.660 -0.002 0.000 0.321 47 W C -0.192 176.271 176.519 -0.093 0.000 1.037 47 W CA -1.110 56.233 57.345 -0.003 0.000 1.220 47 W CB 1.167 30.667 29.460 0.067 0.000 1.361 47 W HN 0.567 nan 8.180 nan 0.000 0.468 48 S N 5.279 121.007 115.700 0.047 0.000 2.560 48 S HA 0.111 4.580 4.470 -0.001 0.000 0.284 48 S C -1.664 172.945 174.600 0.015 0.000 1.327 48 S CA -0.506 57.551 58.200 -0.237 0.000 1.055 48 S CB 1.567 64.128 63.200 -1.065 0.000 0.868 48 S HN 0.360 nan 8.310 nan 0.000 0.506 49 P HA -0.046 nan 4.420 nan 0.000 0.222 49 P C 0.643 177.947 177.300 0.007 0.000 1.147 49 P CA 1.104 64.209 63.100 0.008 0.000 0.790 49 P CB -0.156 31.544 31.700 -0.001 0.000 0.780 50 D N -1.786 118.623 120.400 0.016 0.000 2.340 50 D HA 0.084 4.724 4.640 -0.001 0.000 0.220 50 D C 1.492 177.838 176.300 0.078 0.000 1.039 50 D CA 0.574 54.599 54.000 0.042 0.000 0.866 50 D CB -0.934 39.902 40.800 0.061 0.000 0.913 50 D HN 0.202 nan 8.370 nan 0.000 0.523 51 G N 0.622 109.496 108.800 0.124 0.000 2.199 51 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.254 51 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.254 51 G C 1.135 176.265 174.900 0.383 0.000 0.982 51 G CA 0.456 45.727 45.100 0.285 0.000 0.632 51 G HN 0.456 nan 8.290 nan 0.000 0.529 52 K N -0.819 119.697 120.400 0.193 0.000 2.314 52 K HA 0.298 4.617 4.320 -0.001 0.000 0.198 52 K C 0.691 177.400 176.600 0.182 0.000 1.045 52 K CA 1.128 57.523 56.287 0.181 0.000 0.988 52 K CB 0.249 32.871 32.500 0.204 0.000 0.783 52 K HN 0.777 nan 8.250 nan 0.000 0.484 53 Y N -1.787 118.540 120.300 0.045 0.000 2.625 53 Y HA 0.522 5.071 4.550 -0.001 0.000 0.338 53 Y C -1.240 174.568 175.900 -0.154 0.000 1.123 53 Y CA -1.673 56.384 58.100 -0.071 0.000 1.046 53 Y CB 0.867 39.314 38.460 -0.021 0.000 1.299 53 Y HN -0.322 nan 8.280 nan 0.000 0.464 54 L N 2.893 124.115 121.223 -0.002 0.000 2.334 54 L HA 0.559 4.898 4.340 -0.001 0.000 0.275 54 L C -1.060 175.924 176.870 0.189 0.000 1.036 54 L CA -1.117 53.694 54.840 -0.048 0.000 0.807 54 L CB 1.754 43.702 42.059 -0.185 0.000 1.231 54 L HN 0.661 nan 8.230 nan 0.000 0.438 55 L N 3.949 125.263 121.223 0.152 0.000 2.298 55 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 55 L C -0.904 176.027 176.870 0.102 0.000 1.013 55 L CA 0.014 54.910 54.840 0.093 0.000 0.824 55 L CB 0.818 42.849 42.059 -0.046 0.000 1.221 55 L HN 0.369 nan 8.230 nan 0.000 0.418 56 L N 4.508 125.794 121.223 0.105 0.000 2.323 56 L HA 0.591 4.931 4.340 -0.001 0.000 0.265 56 L C -0.459 176.455 176.870 0.073 0.000 1.012 56 L CA -0.689 54.271 54.840 0.200 0.000 0.820 56 L CB 2.217 44.510 42.059 0.389 0.000 1.334 56 L HN 0.721 nan 8.230 nan 0.000 0.427 57 N N 0.065 118.827 118.700 0.104 0.000 2.384 57 N HA 0.445 5.184 4.740 -0.001 0.000 0.301 57 N C -1.069 174.370 175.510 -0.119 0.000 1.133 57 N CA -0.340 52.715 53.050 0.008 0.000 0.853 57 N CB 2.630 41.135 38.487 0.029 0.000 1.241 57 N HN 0.420 nan 8.380 nan 0.000 0.502 58 S N 0.262 115.850 115.700 -0.186 0.000 2.649 58 S HA 0.157 4.627 4.470 -0.001 0.000 0.274 58 S C -1.013 173.518 174.600 -0.114 0.000 1.176 58 S CA -0.458 57.513 58.200 -0.382 0.000 0.988 58 S CB 0.138 62.556 63.200 -1.303 0.000 1.071 58 S HN 0.581 nan 8.310 nan 0.000 0.478 59 E N 2.693 122.855 120.200 -0.065 0.000 2.360 59 E HA -0.231 4.118 4.350 -0.001 0.000 0.238 59 E C 0.884 177.488 176.600 0.008 0.000 1.186 59 E CA 1.366 57.761 56.400 -0.008 0.000 0.719 59 E CB -1.862 27.840 29.700 0.003 0.000 1.236 59 E HN 1.733 nan 8.360 nan 0.000 0.386 60 G N -1.111 107.692 108.800 0.005 0.000 2.176 60 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.253 60 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.253 60 G C 0.289 175.163 174.900 -0.045 0.000 0.979 60 G CA 0.473 45.573 45.100 -0.001 0.000 0.641 60 G HN 0.278 nan 8.290 nan 0.000 0.530 61 L N 0.201 121.389 121.223 -0.058 0.000 2.322 61 L HA 0.739 5.078 4.340 -0.001 0.000 0.269 61 L C 0.543 177.266 176.870 -0.245 0.000 1.012 61 L CA -1.169 53.563 54.840 -0.181 0.000 0.815 61 L CB 1.787 43.705 42.059 -0.235 0.000 1.295 61 L HN -0.010 nan 8.230 nan 0.000 0.438 62 L N 1.332 122.319 121.223 -0.394 0.000 2.322 62 L HA 0.497 4.837 4.340 -0.001 0.000 0.279 62 L C -1.375 175.192 176.870 -0.506 0.000 1.036 62 L CA -0.554 54.077 54.840 -0.350 0.000 0.807 62 L CB 1.499 43.365 42.059 -0.321 0.000 1.226 62 L HN 0.413 nan 8.230 nan 0.000 0.433 63 Y N 1.169 121.407 120.300 -0.103 0.000 2.492 63 Y HA 0.463 5.012 4.550 -0.001 0.000 0.346 63 Y C -0.309 175.557 175.900 -0.058 0.000 0.997 63 Y CA -0.910 57.167 58.100 -0.037 0.000 1.025 63 Y CB 1.837 40.361 38.460 0.107 0.000 1.263 63 Y HN 0.393 nan 8.280 nan 0.000 0.454 64 R N 2.590 123.111 120.500 0.036 0.000 2.312 64 R HA 0.605 4.945 4.340 -0.001 0.000 0.311 64 R C -1.617 174.643 176.300 -0.067 0.000 1.004 64 R CA -0.859 55.205 56.100 -0.060 0.000 0.902 64 R CB 0.862 30.962 30.300 -0.333 0.000 1.073 64 R HN 0.401 nan 8.270 nan 0.000 0.457 65 L N 1.994 123.188 121.223 -0.049 0.000 2.316 65 L HA 0.259 4.599 4.340 -0.001 0.000 0.280 65 L C -0.146 176.671 176.870 -0.089 0.000 1.006 65 L CA -0.036 54.706 54.840 -0.163 0.000 0.836 65 L CB 1.848 43.761 42.059 -0.243 0.000 1.221 65 L HN 0.569 nan 8.230 nan 0.000 0.418 66 S N 3.286 118.928 115.700 -0.097 0.000 2.549 66 S HA 0.216 4.686 4.470 -0.001 0.000 0.286 66 S C 1.389 175.952 174.600 -0.063 0.000 1.314 66 S CA -0.322 57.859 58.200 -0.031 0.000 1.062 66 S CB 0.556 63.730 63.200 -0.043 0.000 0.865 66 S HN 0.508 nan 8.310 nan 0.000 0.498 67 L N 1.631 122.833 121.223 -0.035 0.000 2.509 67 L HA 0.209 4.549 4.340 -0.001 0.000 0.222 67 L C 0.958 177.817 176.870 -0.018 0.000 1.123 67 L CA 0.173 54.976 54.840 -0.062 0.000 0.856 67 L CB -0.178 41.835 42.059 -0.076 0.000 0.985 67 L HN 0.640 nan 8.230 nan 0.000 0.456 68 A N -0.839 121.982 122.820 0.000 0.000 2.374 68 A HA 0.687 5.006 4.320 -0.001 0.000 0.317 68 A C 0.476 178.053 177.584 -0.011 0.000 1.094 68 A CA 0.121 52.160 52.037 0.003 0.000 0.765 68 A CB 1.038 20.052 19.000 0.022 0.000 1.268 68 A HN 0.254 nan 8.150 nan 0.000 0.438 69 G N 0.999 109.791 108.800 -0.015 0.000 2.547 69 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.271 69 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.271 69 G C -0.055 174.820 174.900 -0.042 0.000 1.209 69 G CA 0.446 45.532 45.100 -0.023 0.000 0.959 69 G HN 1.249 nan 8.290 nan 0.000 0.563 70 D N 2.422 122.790 120.400 -0.054 0.000 2.363 70 D HA 0.361 5.000 4.640 -0.001 0.000 0.263 70 D C -0.326 175.891 176.300 -0.138 0.000 1.258 70 D CA -1.164 52.786 54.000 -0.083 0.000 0.907 70 D CB 1.050 41.803 40.800 -0.079 0.000 1.107 70 D HN 0.154 nan 8.370 nan 0.000 0.495 71 P HA 0.023 nan 4.420 nan 0.000 0.249 71 P C -0.126 176.818 177.300 -0.592 0.000 1.229 71 P CA -0.224 62.696 63.100 -0.300 0.000 0.788 71 P CB 0.226 31.794 31.700 -0.221 0.000 1.072 72 S N 2.542 117.935 115.700 -0.511 0.000 2.563 72 S HA 0.099 4.568 4.470 -0.001 0.000 0.294 72 S C -2.156 172.094 174.600 -0.583 0.000 1.279 72 S CA -0.299 57.520 58.200 -0.634 0.000 1.069 72 S CB -0.710 62.320 63.200 -0.282 0.000 0.828 72 S HN 0.147 nan 8.310 nan 0.000 0.497 73 P HA 0.085 nan 4.420 nan 0.000 0.264 73 P C -0.378 176.898 177.300 -0.039 0.000 1.193 73 P CA 0.018 62.887 63.100 -0.385 0.000 0.763 73 P CB 0.343 31.751 31.700 -0.486 0.000 0.810 74 E N 3.171 123.400 120.200 0.048 0.000 2.145 74 E HA 0.157 4.506 4.350 -0.001 0.000 0.270 74 E C -0.528 176.116 176.600 0.074 0.000 0.906 74 E CA -0.941 55.486 56.400 0.045 0.000 0.761 74 E CB 0.707 30.368 29.700 -0.065 0.000 1.116 74 E HN 0.206 nan 8.360 nan 0.000 0.408 75 K N 3.497 123.907 120.400 0.017 0.000 2.412 75 K HA 0.119 4.438 4.320 -0.001 0.000 0.281 75 K C -0.713 175.739 176.600 -0.247 0.000 1.027 75 K CA -0.365 55.730 56.287 -0.319 0.000 0.989 75 K CB 0.801 33.125 32.500 -0.293 0.000 0.935 75 K HN 0.322 nan 8.250 nan 0.000 0.475 76 V N 4.143 123.876 119.914 -0.302 0.000 2.461 76 V HA -0.025 4.094 4.120 -0.001 0.000 0.275 76 V C 0.140 176.122 176.094 -0.186 0.000 1.047 76 V CA -0.557 61.640 62.300 -0.172 0.000 0.955 76 V CB 1.205 32.980 31.823 -0.081 0.000 0.988 76 V HN 0.789 nan 8.190 nan 0.000 0.471 77 D N 4.007 124.321 120.400 -0.144 0.000 2.346 77 D HA 0.027 4.666 4.640 -0.001 0.000 0.267 77 D C 1.157 177.361 176.300 -0.160 0.000 1.320 77 D CA 0.173 54.086 54.000 -0.145 0.000 0.951 77 D CB 0.911 41.639 40.800 -0.120 0.000 1.079 77 D HN 0.743 nan 8.370 nan 0.000 0.509 78 T N 0.974 115.408 114.554 -0.200 0.000 3.186 78 T HA 0.445 4.794 4.350 -0.001 0.000 0.257 78 T C 1.309 175.788 174.700 -0.369 0.000 1.029 78 T CA -0.017 61.927 62.100 -0.259 0.000 0.916 78 T CB 0.023 68.734 68.868 -0.262 0.000 1.041 78 T HN 0.462 nan 8.240 nan 0.000 0.562 79 G N 3.018 111.653 108.800 -0.276 0.000 2.672 79 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.324 79 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.324 79 G C 0.508 175.250 174.900 -0.264 0.000 1.286 79 G CA 0.756 45.701 45.100 -0.257 0.000 1.004 79 G HN 0.836 nan 8.290 nan 0.000 0.548 80 F N 0.934 120.798 119.950 -0.143 0.000 2.546 80 F HA 0.556 5.082 4.527 -0.001 0.000 0.298 80 F C 1.906 177.601 175.800 -0.176 0.000 1.120 80 F CA 0.558 58.469 58.000 -0.147 0.000 1.456 80 F CB -0.656 38.254 39.000 -0.150 0.000 1.088 80 F HN 0.773 nan 8.300 nan 0.000 0.572 81 A N 1.477 123.956 122.820 -0.568 0.000 2.990 81 A HA 0.389 4.708 4.320 -0.001 0.000 0.282 81 A C 1.087 178.551 177.584 -0.201 0.000 1.688 81 A CA 0.238 52.034 52.037 -0.402 0.000 1.391 81 A CB -1.383 17.216 19.000 -0.668 0.000 1.112 81 A HN 0.443 nan 8.150 nan 0.000 0.588 82 T N -1.717 112.787 114.554 -0.084 0.000 3.129 82 T HA 0.394 4.743 4.350 -0.001 0.000 0.267 82 T C 0.235 174.917 174.700 -0.030 0.000 1.018 82 T CA 0.152 62.210 62.100 -0.069 0.000 0.903 82 T CB -0.580 68.261 68.868 -0.045 0.000 1.067 82 T HN 0.392 nan 8.240 nan 0.000 0.549 83 I N 1.681 122.246 120.570 -0.009 0.000 2.954 83 I HA 0.329 4.499 4.170 -0.001 0.000 0.312 83 I C -0.265 175.877 176.117 0.042 0.000 1.391 83 I CA -0.856 60.458 61.300 0.024 0.000 0.906 83 I CB 0.287 38.315 38.000 0.046 0.000 2.079 83 I HN 0.170 nan 8.210 nan 0.000 0.618 84 C N 2.758 122.067 119.300 0.015 0.000 2.601 84 C HA 0.265 4.725 4.460 -0.001 0.000 0.409 84 C C 1.031 176.080 174.990 0.099 0.000 1.293 84 C CA -0.293 58.751 59.018 0.044 0.000 2.101 84 C CB -0.292 27.437 27.740 -0.018 0.000 2.639 84 C HN 0.739 nan 8.230 nan 0.000 0.592 85 N N 1.824 120.622 118.700 0.163 0.000 2.717 85 N HA 0.241 4.981 4.740 -0.001 0.000 0.314 85 N C 0.034 175.696 175.510 0.254 0.000 1.324 85 N CA -0.611 52.559 53.050 0.199 0.000 0.902 85 N CB 0.042 38.679 38.487 0.250 0.000 1.126 85 N HN 0.402 nan 8.380 nan 0.000 0.579 86 N N -0.970 117.867 118.700 0.229 0.000 2.449 86 N HA 0.073 4.812 4.740 -0.001 0.000 0.191 86 N C -1.176 174.340 175.510 0.009 0.000 1.161 86 N CA 0.350 53.512 53.050 0.185 0.000 0.863 86 N CB -0.271 38.300 38.487 0.141 0.000 0.980 86 N HN 0.456 nan 8.380 nan 0.000 0.458 87 D N 0.590 121.045 120.400 0.091 0.000 2.461 87 D HA 0.219 4.858 4.640 -0.001 0.000 0.240 87 D C -0.256 176.130 176.300 0.143 0.000 1.094 87 D CA -0.224 53.773 54.000 -0.005 0.000 0.868 87 D CB 0.604 41.416 40.800 0.020 0.000 1.062 87 D HN 0.431 nan 8.370 nan 0.000 0.530 88 H N -0.681 118.522 119.070 0.222 0.000 2.967 88 H HA 0.784 5.340 4.556 -0.001 0.000 0.318 88 H C -0.444 174.802 175.328 -0.136 0.000 1.375 88 H CA -1.242 54.771 56.048 -0.059 0.000 1.132 88 H CB 1.421 31.123 29.762 -0.100 0.000 1.848 88 H HN 0.400 nan 8.280 nan 0.000 0.524 89 G N -0.526 108.059 108.800 -0.357 0.000 2.495 89 G HA2 0.509 4.469 3.960 -0.001 0.000 0.294 89 G HA3 0.509 4.469 3.960 -0.001 0.000 0.294 89 G C -1.852 173.125 174.900 0.128 0.000 1.397 89 G CA -0.959 44.086 45.100 -0.091 0.000 0.790 89 G HN 0.671 nan 8.290 nan 0.000 0.486 90 I N 1.208 122.009 120.570 0.384 0.000 2.545 90 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 90 I C 0.693 176.715 176.117 -0.158 0.000 1.040 90 I CA -0.909 60.553 61.300 0.269 0.000 1.068 90 I CB 2.326 40.459 38.000 0.220 0.000 1.251 90 I HN 0.640 nan 8.210 nan 0.000 0.424 91 S N 4.536 119.857 115.700 -0.631 0.000 2.585 91 S HA 0.263 4.732 4.470 -0.001 0.000 0.273 91 S C -2.013 172.256 174.600 -0.551 0.000 1.339 91 S CA -0.882 56.492 58.200 -1.376 0.000 1.028 91 S CB 0.897 63.373 63.200 -1.206 0.000 0.906 91 S HN 0.410 nan 8.310 nan 0.000 0.528 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.879 178.107 177.300 -0.120 0.000 1.148 92 P CA 1.360 64.369 63.100 -0.152 0.000 0.822 92 P CB -0.114 31.535 31.700 -0.084 0.000 0.784 93 D N -1.695 118.611 120.400 -0.156 0.000 2.349 93 D HA 0.037 4.676 4.640 -0.001 0.000 0.224 93 D C 1.480 177.733 176.300 -0.078 0.000 1.029 93 D CA 0.774 54.717 54.000 -0.095 0.000 0.879 93 D CB -0.998 39.751 40.800 -0.085 0.000 0.906 93 D HN 0.219 nan 8.370 nan 0.000 0.528 94 G N 0.045 108.787 108.800 -0.097 0.000 2.184 94 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 94 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 94 G C 1.165 176.043 174.900 -0.036 0.000 0.975 94 G CA 0.590 45.674 45.100 -0.026 0.000 0.642 94 G HN 0.827 nan 8.290 nan 0.000 0.536 95 A N -0.738 122.026 122.820 -0.094 0.000 2.169 95 A HA 0.690 5.009 4.320 -0.001 0.000 0.212 95 A C 0.982 178.477 177.584 -0.148 0.000 1.153 95 A CA 1.020 52.993 52.037 -0.107 0.000 0.756 95 A CB 0.141 19.091 19.000 -0.082 0.000 0.813 95 A HN 0.723 nan 8.150 nan 0.000 0.471 96 L N -0.647 120.495 121.223 -0.134 0.000 2.388 96 L HA 0.518 4.858 4.340 -0.001 0.000 0.264 96 L C -1.351 175.598 176.870 0.132 0.000 0.998 96 L CA -1.093 53.710 54.840 -0.061 0.000 0.817 96 L CB 1.781 43.861 42.059 0.035 0.000 1.338 96 L HN 0.127 nan 8.230 nan 0.000 0.414 97 Y N 0.849 121.178 120.300 0.048 0.000 2.420 97 Y HA 0.710 5.261 4.550 0.000 0.000 0.334 97 Y C 0.292 176.179 175.900 -0.023 0.000 1.094 97 Y CA -1.630 56.488 58.100 0.029 0.000 1.126 97 Y CB 2.043 40.483 38.460 -0.034 0.000 1.217 97 Y HN 0.529 nan 8.280 nan 0.000 0.462 98 A N 4.536 127.305 122.820 -0.086 0.000 2.331 98 A HA 0.860 5.180 4.320 -0.001 0.000 0.320 98 A C -0.628 176.671 177.584 -0.476 0.000 1.138 98 A CA -0.613 51.092 52.037 -0.553 0.000 0.790 98 A CB 0.379 18.417 19.000 -1.604 0.000 1.206 98 A HN 0.723 nan 8.150 nan 0.000 0.470 99 I N -1.381 119.050 120.570 -0.232 0.000 3.042 99 I HA 0.804 4.974 4.170 -0.001 0.000 0.310 99 I C -0.598 175.557 176.117 0.064 0.000 1.117 99 I CA -0.772 60.499 61.300 -0.047 0.000 1.003 99 I CB 2.537 40.517 38.000 -0.032 0.000 1.228 99 I HN 0.309 nan 8.210 nan 0.000 0.443 100 S N 2.049 117.832 115.700 0.139 0.000 2.640 100 S HA 0.488 4.957 4.470 -0.001 0.000 0.320 100 S C -1.074 173.637 174.600 0.185 0.000 1.097 100 S CA -0.405 57.898 58.200 0.172 0.000 1.092 100 S CB 0.922 64.236 63.200 0.190 0.000 0.988 100 S HN 0.803 nan 8.310 nan 0.000 0.470 101 D N 1.127 121.677 120.400 0.251 0.000 2.601 101 D HA 0.454 5.094 4.640 -0.001 0.000 0.230 101 D C 0.193 176.640 176.300 0.244 0.000 1.106 101 D CA -0.765 53.353 54.000 0.197 0.000 0.873 101 D CB 1.010 41.853 40.800 0.073 0.000 1.515 101 D HN 0.409 nan 8.370 nan 0.000 0.468 102 K N 1.850 122.351 120.400 0.168 0.000 2.506 102 K HA 0.208 4.527 4.320 -0.001 0.000 0.204 102 K C 0.351 177.016 176.600 0.108 0.000 1.045 102 K CA -0.256 56.128 56.287 0.161 0.000 1.074 102 K CB 0.591 33.173 32.500 0.137 0.000 0.842 102 K HN 0.209 nan 8.250 nan 0.000 0.514 103 V N 1.997 121.966 119.914 0.092 0.000 2.295 103 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 103 V C 2.144 178.177 176.094 -0.102 0.000 1.049 103 V CA 2.002 64.315 62.300 0.023 0.000 1.024 103 V CB -0.300 31.572 31.823 0.082 0.000 0.648 103 V HN 0.458 nan 8.190 nan 0.000 0.447 104 E N -1.049 119.033 120.200 -0.196 0.000 2.106 104 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 104 E C 1.528 177.645 176.600 -0.806 0.000 0.984 104 E CA 1.400 57.407 56.400 -0.656 0.000 0.806 104 E CB 0.027 29.146 29.700 -0.969 0.000 0.750 104 E HN 0.695 nan 8.360 nan 0.000 0.458 105 F N -1.864 118.109 119.950 0.039 0.000 2.798 105 F HA 0.333 4.859 4.527 -0.001 0.000 0.328 105 F C 1.257 177.071 175.800 0.024 0.000 1.098 105 F CA 0.274 58.286 58.000 0.020 0.000 1.172 105 F CB 1.307 40.315 39.000 0.013 0.000 1.072 105 F HN 0.017 nan 8.300 nan 0.000 0.555 106 G N 1.346 110.233 108.800 0.144 0.000 2.184 106 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 106 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 106 G C 0.193 175.167 174.900 0.124 0.000 0.975 106 G CA 0.581 45.746 45.100 0.109 0.000 0.642 106 G HN 0.493 nan 8.290 nan 0.000 0.536 107 K N -1.251 119.241 120.400 0.154 0.000 2.556 107 K HA 0.695 5.015 4.320 -0.001 0.000 0.274 107 K C -0.432 176.225 176.600 0.094 0.000 0.966 107 K CA -0.335 56.022 56.287 0.117 0.000 0.865 107 K CB 1.171 33.721 32.500 0.082 0.000 1.444 107 K HN 0.413 nan 8.250 nan 0.000 0.433 108 S N 0.164 115.863 115.700 -0.002 0.000 2.544 108 S HA 0.345 4.814 4.470 -0.001 0.000 0.290 108 S C -0.481 174.044 174.600 -0.126 0.000 1.276 108 S CA 0.016 58.157 58.200 -0.099 0.000 1.075 108 S CB -0.501 62.424 63.200 -0.458 0.000 0.849 108 S HN 0.666 nan 8.310 nan 0.000 0.494 109 A N 5.482 128.320 122.820 0.030 0.000 2.414 109 A HA 0.708 5.027 4.320 -0.001 0.000 0.306 109 A C -0.536 176.991 177.584 -0.094 0.000 1.054 109 A CA -0.790 51.212 52.037 -0.058 0.000 0.724 109 A CB 0.903 19.944 19.000 0.069 0.000 1.267 109 A HN 0.822 nan 8.150 nan 0.000 0.418 110 I N 1.815 122.219 120.570 -0.276 0.000 2.396 110 I HA 0.402 4.572 4.170 -0.001 0.000 0.292 110 I C -0.943 174.936 176.117 -0.396 0.000 0.999 110 I CA -0.074 61.094 61.300 -0.220 0.000 1.310 110 I CB 0.763 38.617 38.000 -0.244 0.000 1.404 110 I HN 0.643 nan 8.210 nan 0.000 0.496 111 Y N 5.274 125.511 120.300 -0.106 0.000 2.576 111 Y HA 0.631 5.180 4.550 -0.001 0.000 0.346 111 Y C -0.365 175.449 175.900 -0.144 0.000 1.018 111 Y CA -0.873 57.185 58.100 -0.070 0.000 1.050 111 Y CB 1.588 40.028 38.460 -0.033 0.000 1.280 111 Y HN 0.241 nan 8.280 nan 0.000 0.474 112 L N 3.440 124.721 121.223 0.096 0.000 2.330 112 L HA 0.799 5.138 4.340 -0.001 0.000 0.271 112 L C -0.860 176.057 176.870 0.079 0.000 1.013 112 L CA -1.078 53.804 54.840 0.070 0.000 0.816 112 L CB 1.969 44.109 42.059 0.135 0.000 1.287 112 L HN 0.634 nan 8.230 nan 0.000 0.435 113 L N -0.083 121.169 121.223 0.049 0.000 2.568 113 L HA 0.759 5.099 4.340 -0.001 0.000 0.257 113 L C -2.899 173.927 176.870 -0.073 0.000 1.024 113 L CA -2.177 52.654 54.840 -0.016 0.000 0.854 113 L CB 1.807 43.827 42.059 -0.066 0.000 1.460 113 L HN 0.182 nan 8.230 nan 0.000 0.409 114 P HA 0.121 nan 4.420 nan 0.000 0.269 114 P C 0.422 177.470 177.300 -0.421 0.000 1.209 114 P CA -0.105 62.878 63.100 -0.195 0.000 0.776 114 P CB 0.990 32.601 31.700 -0.149 0.000 0.876 115 S N 0.105 115.456 115.700 -0.583 0.000 2.507 115 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 115 S C 1.214 175.376 174.600 -0.731 0.000 0.988 115 S CA 1.355 58.814 58.200 -1.234 0.000 0.944 115 S CB -1.314 61.409 63.200 -0.796 0.000 0.762 115 S HN 0.560 nan 8.310 nan 0.000 0.526 116 T N -1.319 113.007 114.554 -0.381 0.000 3.188 116 T HA 0.542 4.892 4.350 -0.001 0.000 0.250 116 T C 0.990 175.577 174.700 -0.188 0.000 1.077 116 T CA 0.037 62.001 62.100 -0.227 0.000 0.967 116 T CB -0.502 68.273 68.868 -0.154 0.000 1.006 116 T HN 1.205 nan 8.240 nan 0.000 0.552 117 G N -0.901 107.766 108.800 -0.222 0.000 2.690 117 G HA2 0.441 4.400 3.960 -0.001 0.000 0.686 117 G HA3 0.441 4.400 3.960 -0.001 0.000 0.686 117 G C -0.084 174.734 174.900 -0.136 0.000 1.277 117 G CA -0.703 44.303 45.100 -0.156 0.000 0.799 117 G HN 1.636 nan 8.290 nan 0.000 0.613 118 G N -1.121 107.601 108.800 -0.130 0.000 2.334 118 G HA2 0.590 4.550 3.960 -0.001 0.000 0.249 118 G HA3 0.590 4.550 3.960 -0.001 0.000 0.249 118 G C -0.336 174.480 174.900 -0.139 0.000 1.327 118 G CA 0.574 45.606 45.100 -0.113 0.000 0.979 118 G HN 1.776 nan 8.290 nan 0.000 0.471 119 T N 3.413 117.905 114.554 -0.103 0.000 2.729 119 T HA 0.576 4.925 4.350 -0.001 0.000 0.296 119 T C -2.410 172.226 174.700 -0.108 0.000 0.928 119 T CA -0.461 61.574 62.100 -0.107 0.000 1.045 119 T CB 1.381 70.244 68.868 -0.008 0.000 0.902 119 T HN 0.368 nan 8.240 nan 0.000 0.500 120 P HA 0.202 nan 4.420 nan 0.000 0.268 120 P C -0.323 177.081 177.300 0.173 0.000 1.204 120 P CA -0.435 62.576 63.100 -0.149 0.000 0.768 120 P CB 0.552 31.882 31.700 -0.616 0.000 0.842 121 R N 3.529 124.178 120.500 0.248 0.000 2.265 121 R HA 0.363 4.703 4.340 -0.001 0.000 0.328 121 R C -0.131 176.354 176.300 0.308 0.000 0.969 121 R CA -0.847 55.416 56.100 0.272 0.000 0.832 121 R CB 0.264 30.660 30.300 0.161 0.000 1.139 121 R HN 0.326 nan 8.270 nan 0.000 0.457 125 K N 1.189 121.469 120.400 -0.201 0.000 2.400 125 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 125 K C 0.232 176.674 176.600 -0.264 0.000 1.033 125 K CA 0.113 56.256 56.287 -0.240 0.000 1.021 125 K CB 0.177 32.582 32.500 -0.159 0.000 0.808 125 K HN 0.461 nan 8.250 nan 0.000 0.505 126 N N 1.375 119.941 118.700 -0.222 0.000 2.424 126 N HA 0.313 5.053 4.740 -0.001 0.000 0.271 126 N C -0.856 174.526 175.510 -0.213 0.000 0.985 126 N CA -0.171 52.756 53.050 -0.205 0.000 0.921 126 N CB 1.567 39.943 38.487 -0.186 0.000 1.149 126 N HN -0.041 nan 8.380 nan 0.000 0.492 127 L N 2.037 123.141 121.223 -0.199 0.000 2.333 127 L HA 0.663 5.002 4.340 -0.001 0.000 0.263 127 L C -2.200 174.595 176.870 -0.124 0.000 1.014 127 L CA -1.981 52.751 54.840 -0.180 0.000 0.820 127 L CB 2.246 44.188 42.059 -0.194 0.000 1.352 127 L HN 0.246 nan 8.230 nan 0.000 0.421 128 P HA 0.274 nan 4.420 nan 0.000 0.281 128 P C -1.173 175.975 177.300 -0.253 0.000 1.249 128 P CA -0.408 62.572 63.100 -0.200 0.000 0.810 128 P CB 1.539 33.144 31.700 -0.157 0.000 1.008 129 S N 1.070 116.537 115.700 -0.389 0.000 2.538 129 S HA 0.508 4.978 4.470 -0.001 0.000 0.288 129 S C -1.214 173.186 174.600 -0.333 0.000 1.108 129 S CA -0.321 57.766 58.200 -0.189 0.000 0.971 129 S CB 0.664 63.801 63.200 -0.105 0.000 1.041 129 S HN 0.279 nan 8.310 nan 0.000 0.483 130 Y N 0.667 121.146 120.300 0.299 0.000 2.345 130 Y HA 0.343 4.892 4.550 -0.001 0.000 0.331 130 Y C -0.329 175.760 175.900 0.316 0.000 0.959 130 Y CA -0.895 57.380 58.100 0.292 0.000 1.204 130 Y CB 0.727 39.403 38.460 0.359 0.000 1.135 130 Y HN 0.794 nan 8.280 nan 0.000 0.477 131 W N 4.881 126.246 121.300 0.109 0.000 2.264 131 W HA 0.088 4.748 4.660 -0.000 0.000 0.331 131 W C 0.418 176.907 176.519 -0.050 0.000 1.364 131 W CA 0.795 58.156 57.345 0.026 0.000 1.253 131 W CB 0.450 29.804 29.460 -0.177 0.000 1.215 131 W HN 0.655 nan 8.180 nan 0.000 0.561 132 H N 2.966 121.644 119.070 -0.654 0.000 3.794 132 H HA 0.269 4.825 4.556 -0.001 0.000 0.258 132 H C 0.243 175.190 175.328 -0.636 0.000 1.120 132 H CA 0.606 56.439 56.048 -0.358 0.000 1.166 132 H CB 1.052 30.810 29.762 -0.006 0.000 1.517 132 H HN 0.470 nan 8.280 nan 0.000 0.615 133 G N -0.110 107.981 108.800 -1.182 0.000 2.733 133 G HA2 0.317 4.276 3.960 -0.001 0.000 0.297 133 G HA3 0.317 4.276 3.960 -0.001 0.000 0.297 133 G C -1.829 173.094 174.900 0.039 0.000 1.452 133 G CA -0.767 44.155 45.100 -0.297 0.000 0.940 133 G HN 0.008 nan 8.290 nan 0.000 0.547 134 W N 1.694 123.330 121.300 0.561 0.000 2.376 134 W HA 0.517 5.177 4.660 0.000 0.000 0.322 134 W C 1.223 177.723 176.519 -0.032 0.000 1.160 134 W CA -0.242 57.406 57.345 0.504 0.000 1.218 134 W CB 1.842 31.592 29.460 0.482 0.000 1.205 134 W HN 0.679 nan 8.180 nan 0.000 0.559 135 S N 2.844 118.476 115.700 -0.114 0.000 2.564 135 S HA 0.148 4.617 4.470 -0.001 0.000 0.278 135 S C -1.815 172.683 174.600 -0.170 0.000 1.333 135 S CA -0.950 56.767 58.200 -0.805 0.000 1.048 135 S CB 1.320 64.204 63.200 -0.527 0.000 0.900 135 S HN 0.280 nan 8.310 nan 0.000 0.505 136 P HA -0.173 nan 4.420 nan 0.000 0.217 136 P C 0.822 178.129 177.300 0.011 0.000 1.151 136 P CA 1.646 64.745 63.100 -0.001 0.000 0.849 136 P CB -0.133 31.581 31.700 0.023 0.000 0.787 137 D N -2.089 118.313 120.400 0.002 0.000 2.349 137 D HA 0.051 4.691 4.640 -0.001 0.000 0.224 137 D C 1.478 177.807 176.300 0.049 0.000 1.029 137 D CA 0.728 54.743 54.000 0.024 0.000 0.879 137 D CB -1.144 39.672 40.800 0.027 0.000 0.906 137 D HN 0.236 nan 8.370 nan 0.000 0.528 138 G N 0.781 109.633 108.800 0.087 0.000 2.189 138 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.267 138 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.267 138 G C 1.127 176.201 174.900 0.291 0.000 0.975 138 G CA 0.656 45.843 45.100 0.146 0.000 0.644 138 G HN 0.489 nan 8.290 nan 0.000 0.537 139 K N -0.121 120.410 120.400 0.218 0.000 2.361 139 K HA 0.283 4.603 4.320 -0.001 0.000 0.196 139 K C 0.740 177.491 176.600 0.252 0.000 1.039 139 K CA 0.934 57.348 56.287 0.212 0.000 1.001 139 K CB 0.263 32.836 32.500 0.122 0.000 0.795 139 K HN 0.345 nan 8.250 nan 0.000 0.495 140 S N 0.051 115.917 115.700 0.277 0.000 2.627 140 S HA 0.624 5.094 4.470 -0.001 0.000 0.283 140 S C -1.095 173.702 174.600 0.328 0.000 1.127 140 S CA -0.961 57.356 58.200 0.196 0.000 0.863 140 S CB 1.227 64.504 63.200 0.128 0.000 1.121 140 S HN 0.214 nan 8.310 nan 0.000 0.479 141 F N -0.939 119.151 119.950 0.234 0.000 2.629 141 F HA 0.884 5.410 4.527 -0.001 0.000 0.316 141 F C -0.327 175.615 175.800 0.236 0.000 1.081 141 F CA -0.777 57.335 58.000 0.186 0.000 0.954 141 F CB 1.203 40.175 39.000 -0.046 0.000 1.337 141 F HN 0.483 nan 8.300 nan 0.000 0.474 142 T N 0.851 115.610 114.554 0.342 0.000 2.924 142 T HA 0.787 5.136 4.350 -0.001 0.000 0.291 142 T C -1.736 173.071 174.700 0.178 0.000 1.045 142 T CA -0.382 61.795 62.100 0.128 0.000 1.015 142 T CB 1.206 69.955 68.868 -0.199 0.000 1.103 142 T HN 0.934 nan 8.240 nan 0.000 0.496 143 Y N -0.538 119.775 120.300 0.021 0.000 2.713 143 Y HA 0.656 5.205 4.550 -0.001 0.000 0.335 143 Y C -0.849 175.172 175.900 0.201 0.000 1.222 143 Y CA -1.791 56.390 58.100 0.134 0.000 1.061 143 Y CB 0.340 38.921 38.460 0.202 0.000 1.314 143 Y HN 0.728 nan 8.280 nan 0.000 0.453 144 C N 2.120 121.699 119.300 0.465 0.000 2.307 144 C HA 0.916 5.376 4.460 -0.001 0.000 0.340 144 C C 0.636 175.911 174.990 0.476 0.000 1.275 144 C CA 0.458 59.692 59.018 0.359 0.000 1.811 144 C CB -0.788 27.186 27.740 0.390 0.000 2.372 144 C HN 1.172 nan 8.230 nan 0.000 0.531 145 G N 6.315 115.329 108.800 0.356 0.000 2.470 145 G HA2 0.664 4.623 3.960 -0.001 0.000 0.320 145 G HA3 0.664 4.623 3.960 -0.001 0.000 0.320 145 G C -0.978 174.002 174.900 0.134 0.000 1.245 145 G CA -0.483 44.733 45.100 0.193 0.000 0.935 145 G HN 0.840 nan 8.290 nan 0.000 0.476 146 I N 2.471 123.044 120.570 0.006 0.000 2.321 146 I HA 0.452 4.622 4.170 -0.001 0.000 0.291 146 I C -0.276 175.773 176.117 -0.113 0.000 0.998 146 I CA -0.837 60.353 61.300 -0.183 0.000 1.227 146 I CB 1.487 39.245 38.000 -0.404 0.000 1.368 146 I HN 0.115 nan 8.210 nan 0.000 0.466 147 R N 5.310 125.765 120.500 -0.074 0.000 2.473 147 R HA 0.231 4.571 4.340 -0.001 0.000 0.303 147 R C -0.918 175.370 176.300 -0.019 0.000 1.002 147 R CA -0.797 55.281 56.100 -0.037 0.000 0.884 147 R CB 1.121 31.425 30.300 0.007 0.000 1.173 147 R HN 0.638 nan 8.270 nan 0.000 0.464 148 D N 3.220 123.608 120.400 -0.021 0.000 2.692 148 D HA -0.185 4.455 4.640 -0.001 0.000 0.233 148 D C -0.024 176.288 176.300 0.021 0.000 1.172 148 D CA 0.853 54.854 54.000 0.003 0.000 0.636 148 D CB -0.288 40.520 40.800 0.013 0.000 1.028 148 D HN 0.543 nan 8.370 nan 0.000 0.419 149 Q N -3.799 115.997 119.800 -0.007 0.000 2.460 149 Q HA -0.215 4.125 4.340 -0.001 0.000 0.248 149 Q C -0.349 175.750 176.000 0.165 0.000 0.847 149 Q CA 0.835 56.674 55.803 0.060 0.000 1.214 149 Q CB -1.772 27.051 28.738 0.142 0.000 1.523 149 Q HN 0.451 nan 8.270 nan 0.000 0.602 150 V N 1.534 121.493 119.914 0.075 0.000 2.370 150 V HA 0.430 4.550 4.120 -0.001 0.000 0.283 150 V C 0.146 176.308 176.094 0.113 0.000 1.023 150 V CA -0.351 62.041 62.300 0.153 0.000 0.857 150 V CB 0.753 32.625 31.823 0.081 0.000 0.985 150 V HN 0.081 nan 8.190 nan 0.000 0.443 151 F N 3.347 123.309 119.950 0.019 0.000 2.350 151 F HA 0.542 5.069 4.527 -0.001 0.000 0.365 151 F C 0.491 176.255 175.800 -0.061 0.000 1.122 151 F CA -0.436 57.578 58.000 0.024 0.000 1.139 151 F CB 0.732 39.735 39.000 0.004 0.000 1.220 151 F HN 0.446 nan 8.300 nan 0.000 0.499 152 D N 2.581 123.026 120.400 0.074 0.000 2.477 152 D HA 0.430 5.069 4.640 -0.001 0.000 0.234 152 D C -0.443 175.667 176.300 -0.316 0.000 1.048 152 D CA -0.318 53.550 54.000 -0.220 0.000 0.959 152 D CB 2.779 43.296 40.800 -0.471 0.000 1.408 152 D HN 0.025 nan 8.370 nan 0.000 0.496 153 I N 1.602 121.803 120.570 -0.615 0.000 2.395 153 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 153 I C -0.251 175.358 176.117 -0.847 0.000 1.023 153 I CA -0.144 60.779 61.300 -0.629 0.000 1.350 153 I CB -0.427 37.093 38.000 -0.800 0.000 1.409 153 I HN 0.244 nan 8.210 nan 0.000 0.507 154 Y N 3.235 123.138 120.300 -0.662 0.000 2.602 154 Y HA 0.559 5.108 4.550 -0.001 0.000 0.342 154 Y C 0.565 176.061 175.900 -0.674 0.000 1.029 154 Y CA -0.512 57.134 58.100 -0.757 0.000 1.080 154 Y CB 2.155 39.902 38.460 -1.188 0.000 1.284 154 Y HN 0.635 nan 8.280 nan 0.000 0.485 158 I N 2.222 122.849 120.570 0.095 0.000 2.226 158 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 158 I C 2.006 178.213 176.117 0.149 0.000 1.100 158 I CA 1.186 62.605 61.300 0.199 0.000 1.374 158 I CB -0.071 38.139 38.000 0.350 0.000 1.057 158 I HN 0.454 nan 8.210 nan 0.000 0.413 159 D N 0.401 120.872 120.400 0.119 0.000 2.097 159 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 159 D C 2.274 178.615 176.300 0.069 0.000 0.989 159 D CA 1.768 55.822 54.000 0.091 0.000 0.827 159 D CB 0.097 40.943 40.800 0.076 0.000 0.966 159 D HN 0.313 nan 8.370 nan 0.000 0.456 160 S N -1.677 114.055 115.700 0.054 0.000 2.458 160 S HA 0.206 4.675 4.470 -0.001 0.000 0.223 160 S C 1.927 176.547 174.600 0.033 0.000 1.019 160 S CA 0.853 59.076 58.200 0.038 0.000 0.937 160 S CB 0.246 63.463 63.200 0.028 0.000 0.788 160 S HN 0.466 nan 8.310 nan 0.000 0.511 161 G N 0.548 109.369 108.800 0.035 0.000 2.184 161 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 161 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 161 G C 0.082 174.986 174.900 0.007 0.000 0.975 161 G CA 0.159 45.275 45.100 0.025 0.000 0.642 161 G HN 0.735 nan 8.290 nan 0.000 0.536 162 V N 1.241 121.158 119.914 0.005 0.000 2.508 162 V HA 0.382 4.502 4.120 -0.001 0.000 0.281 162 V C 0.758 176.857 176.094 0.008 0.000 1.041 162 V CA 0.231 62.535 62.300 0.006 0.000 1.016 162 V CB 1.582 33.410 31.823 0.008 0.000 0.984 162 V HN 0.473 nan 8.190 nan 0.000 0.478 163 E N 3.566 123.783 120.200 0.029 0.000 2.227 163 E HA 0.403 4.752 4.350 -0.001 0.000 0.282 163 E C -0.796 175.853 176.600 0.082 0.000 1.015 163 E CA -0.437 56.008 56.400 0.075 0.000 0.823 163 E CB 1.121 30.867 29.700 0.077 0.000 1.081 163 E HN 0.694 nan 8.360 nan 0.000 0.396 164 T N 4.703 119.305 114.554 0.080 0.000 2.812 164 T HA 0.288 4.638 4.350 -0.001 0.000 0.282 164 T C -0.502 174.167 174.700 -0.052 0.000 0.990 164 T CA -0.611 61.500 62.100 0.018 0.000 0.960 164 T CB 0.978 69.827 68.868 -0.032 0.000 0.948 164 T HN 0.418 nan 8.240 nan 0.000 0.438 165 R N 3.672 124.087 120.500 -0.141 0.000 2.221 165 R HA 0.417 4.756 4.340 -0.001 0.000 0.327 165 R C 0.404 176.350 176.300 -0.591 0.000 1.033 165 R CA -0.334 55.414 56.100 -0.587 0.000 0.887 165 R CB 0.249 30.276 30.300 -0.456 0.000 1.057 165 R HN 0.646 nan 8.270 nan 0.000 0.455 166 L N 2.529 123.317 121.223 -0.725 0.000 2.515 166 L HA 0.151 4.490 4.340 -0.001 0.000 0.223 166 L C 0.708 177.245 176.870 -0.555 0.000 1.079 166 L CA 0.222 54.756 54.840 -0.509 0.000 0.857 166 L CB 0.539 42.330 42.059 -0.447 0.000 1.050 166 L HN 0.679 nan 8.230 nan 0.000 0.476 167 T N -4.145 109.935 114.554 -0.790 0.000 2.924 167 T HA 0.452 4.802 4.350 -0.001 0.000 0.291 167 T C -0.517 173.688 174.700 -0.825 0.000 1.045 167 T CA -0.522 61.202 62.100 -0.628 0.000 1.015 167 T CB 1.786 70.304 68.868 -0.584 0.000 1.103 167 T HN 0.050 nan 8.240 nan 0.000 0.496 168 H N -0.257 118.664 119.070 -0.248 0.000 2.624 168 H HA 0.527 5.083 4.556 -0.001 0.000 0.233 168 H C 1.231 176.479 175.328 -0.133 0.000 1.376 168 H CA 0.014 55.955 56.048 -0.179 0.000 1.137 168 H CB 0.215 29.891 29.762 -0.144 0.000 1.867 168 H HN 1.214 nan 8.280 nan 0.000 0.547 169 G N 0.893 109.637 108.800 -0.093 0.000 2.143 169 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 169 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 169 G C -0.096 174.763 174.900 -0.067 0.000 0.991 169 G CA -0.234 44.837 45.100 -0.049 0.000 0.689 169 G HN 0.435 nan 8.290 nan 0.000 0.522 170 E N 0.653 120.784 120.200 -0.114 0.000 1.944 170 E HA 0.493 4.842 4.350 -0.001 0.000 0.272 170 E C 1.220 177.705 176.600 -0.193 0.000 1.195 170 E CA 1.041 57.348 56.400 -0.155 0.000 0.926 170 E CB 0.031 29.604 29.700 -0.211 0.000 1.051 170 E HN 1.544 nan 8.360 nan 0.000 0.404 171 G N 2.937 111.650 108.800 -0.146 0.000 2.752 171 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.234 171 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.234 171 G C -0.569 174.247 174.900 -0.140 0.000 1.367 171 G CA -0.799 44.208 45.100 -0.156 0.000 0.879 171 G HN 0.525 nan 8.290 nan 0.000 0.563 172 R N 0.791 121.173 120.500 -0.197 0.000 2.357 172 R HA 0.443 4.782 4.340 -0.001 0.000 0.296 172 R C -0.288 175.894 176.300 -0.196 0.000 1.052 172 R CA -0.620 55.346 56.100 -0.223 0.000 0.988 172 R CB 0.718 30.665 30.300 -0.589 0.000 1.025 172 R HN 0.544 nan 8.270 nan 0.000 0.469 173 N N 1.884 120.539 118.700 -0.075 0.000 2.296 173 N HA 0.274 5.014 4.740 -0.001 0.000 0.294 173 N C -1.365 174.121 175.510 -0.040 0.000 1.033 173 N CA -0.492 52.515 53.050 -0.072 0.000 0.839 173 N CB 2.318 40.695 38.487 -0.183 0.000 1.395 173 N HN 0.532 nan 8.380 nan 0.000 0.479 174 D N -0.739 119.617 120.400 -0.073 0.000 2.626 174 D HA 0.458 5.097 4.640 -0.001 0.000 0.278 174 D C 0.040 176.224 176.300 -0.193 0.000 1.211 174 D CA 0.006 53.940 54.000 -0.111 0.000 0.903 174 D CB 1.694 42.406 40.800 -0.147 0.000 1.408 174 D HN 0.610 nan 8.370 nan 0.000 0.454 175 G N 1.774 110.324 108.800 -0.417 0.000 2.372 175 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.297 175 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.297 175 G C -2.476 172.291 174.900 -0.222 0.000 1.005 175 G CA -0.076 44.667 45.100 -0.595 0.000 1.173 175 G HN 0.352 nan 8.290 nan 0.000 0.511 176 P HA 0.484 nan 4.420 nan 0.000 0.279 176 P C -0.570 176.764 177.300 0.058 0.000 1.239 176 P CA -0.052 63.043 63.100 -0.010 0.000 0.789 176 P CB 2.018 33.645 31.700 -0.122 0.000 0.933 177 D N 1.486 121.953 120.400 0.111 0.000 2.837 177 D HA 0.276 4.916 4.640 -0.001 0.000 0.220 177 D C -1.171 175.272 176.300 0.238 0.000 1.236 177 D CA -0.510 53.626 54.000 0.226 0.000 0.838 177 D CB 0.926 41.951 40.800 0.375 0.000 1.647 177 D HN 0.106 nan 8.370 nan 0.000 0.486 178 Y N 0.907 121.368 120.300 0.269 0.000 2.336 178 Y HA 0.241 4.790 4.550 -0.000 0.000 0.331 178 Y C 1.489 177.556 175.900 0.279 0.000 1.211 178 Y CA -0.191 58.078 58.100 0.281 0.000 1.346 178 Y CB 0.838 39.445 38.460 0.245 0.000 1.271 178 Y HN 0.224 nan 8.280 nan 0.000 0.538 179 S N 3.266 119.264 115.700 0.496 0.000 2.585 179 S HA 0.130 4.600 4.470 -0.001 0.000 0.273 179 S C -1.855 172.916 174.600 0.285 0.000 1.339 179 S CA -1.142 57.269 58.200 0.352 0.000 1.028 179 S CB 1.164 64.648 63.200 0.472 0.000 0.906 179 S HN 0.535 nan 8.310 nan 0.000 0.528 180 P HA -0.073 nan 4.420 nan 0.000 0.226 180 P C 0.626 177.996 177.300 0.117 0.000 1.153 180 P CA 1.114 64.284 63.100 0.116 0.000 0.777 180 P CB -0.222 31.500 31.700 0.037 0.000 0.794 181 D N -0.792 119.696 120.400 0.146 0.000 2.363 181 D HA 0.024 4.664 4.640 -0.001 0.000 0.220 181 D C 1.508 177.891 176.300 0.138 0.000 0.994 181 D CA 0.813 54.890 54.000 0.129 0.000 0.890 181 D CB -1.136 39.748 40.800 0.140 0.000 0.906 181 D HN 0.219 nan 8.370 nan 0.000 0.530 182 G N 0.667 109.585 108.800 0.197 0.000 2.148 182 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.254 182 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.254 182 G C 1.174 176.181 174.900 0.179 0.000 0.981 182 G CA 0.393 45.619 45.100 0.211 0.000 0.670 182 G HN 0.446 nan 8.290 nan 0.000 0.528 183 R N -1.821 118.762 120.500 0.139 0.000 2.210 183 R HA 0.221 4.560 4.340 -0.001 0.000 0.203 183 R C 0.480 176.613 176.300 -0.279 0.000 1.010 183 R CA 0.774 56.814 56.100 -0.101 0.000 1.008 183 R CB 0.258 30.460 30.300 -0.164 0.000 0.923 183 R HN 0.481 nan 8.270 nan 0.000 0.469 184 W N 0.120 121.509 121.300 0.149 0.000 2.950 184 W HA 0.515 5.174 4.660 -0.001 0.000 0.340 184 W C -0.761 175.823 176.519 0.109 0.000 1.139 184 W CA -0.640 56.757 57.345 0.087 0.000 1.188 184 W CB 1.136 30.626 29.460 0.050 0.000 1.426 184 W HN -0.242 nan 8.180 nan 0.000 0.531 185 I N 2.599 123.330 120.570 0.268 0.000 2.389 185 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 185 I C -0.994 175.278 176.117 0.258 0.000 0.999 185 I CA -1.030 60.338 61.300 0.113 0.000 1.129 185 I CB 0.899 38.785 38.000 -0.191 0.000 1.288 185 I HN 0.231 nan 8.210 nan 0.000 0.444 186 Y N 6.763 127.151 120.300 0.146 0.000 2.310 186 Y HA 0.594 5.143 4.550 -0.001 0.000 0.326 186 Y C -0.011 175.964 175.900 0.125 0.000 1.151 186 Y CA -0.419 57.726 58.100 0.076 0.000 1.195 186 Y CB 1.085 39.526 38.460 -0.031 0.000 1.210 186 Y HN 0.447 nan 8.280 nan 0.000 0.483 187 F N -0.042 119.897 119.950 -0.018 0.000 2.831 187 F HA 0.597 5.123 4.527 -0.001 0.000 0.318 187 F C -1.675 174.023 175.800 -0.171 0.000 1.174 187 F CA -1.493 56.429 58.000 -0.128 0.000 0.918 187 F CB 1.074 39.974 39.000 -0.166 0.000 1.364 187 F HN 0.372 nan 8.300 nan 0.000 0.475 188 N N 0.708 119.258 118.700 -0.249 0.000 2.335 188 N HA 0.698 5.438 4.740 -0.001 0.000 0.304 188 N C -1.627 173.691 175.510 -0.321 0.000 1.135 188 N CA -0.612 52.174 53.050 -0.441 0.000 0.817 188 N CB 1.912 40.000 38.487 -0.665 0.000 1.294 188 N HN 0.842 nan 8.380 nan 0.000 0.497 189 S N -0.943 114.552 115.700 -0.343 0.000 2.540 189 S HA 0.410 4.879 4.470 -0.001 0.000 0.275 189 S C 0.051 174.466 174.600 -0.308 0.000 1.123 189 S CA -0.522 57.475 58.200 -0.337 0.000 0.907 189 S CB 0.608 63.474 63.200 -0.556 0.000 1.081 189 S HN 0.670 nan 8.310 nan 0.000 0.476 190 S N 3.520 119.043 115.700 -0.295 0.000 2.605 190 S HA 0.046 4.515 4.470 -0.001 0.000 0.217 190 S C 1.623 176.129 174.600 -0.158 0.000 0.958 190 S CA 0.001 58.069 58.200 -0.221 0.000 0.919 190 S CB -0.363 62.700 63.200 -0.228 0.000 0.780 190 S HN 0.816 nan 8.310 nan 0.000 0.507 191 R N 1.843 122.218 120.500 -0.208 0.000 2.200 191 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 191 R C 1.530 177.790 176.300 -0.067 0.000 1.127 191 R CA 1.887 57.881 56.100 -0.177 0.000 0.989 191 R CB -1.505 28.603 30.300 -0.320 0.000 0.869 191 R HN 0.551 nan 8.270 nan 0.000 0.459 192 T N -4.537 110.017 114.554 -0.001 0.000 3.086 192 T HA 0.423 4.773 4.350 -0.001 0.000 0.250 192 T C 1.273 175.977 174.700 0.006 0.000 1.074 192 T CA 0.148 62.272 62.100 0.040 0.000 0.988 192 T CB 1.035 69.965 68.868 0.103 0.000 0.988 192 T HN 0.499 nan 8.240 nan 0.000 0.530 193 G N 1.201 109.991 108.800 -0.016 0.000 2.541 193 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.201 193 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.201 193 G C -0.049 174.843 174.900 -0.012 0.000 1.026 193 G CA -0.009 45.085 45.100 -0.009 0.000 0.687 193 G HN 0.912 nan 8.290 nan 0.000 0.492 197 I N 0.806 121.140 120.570 -0.394 0.000 2.441 197 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 197 I C -0.150 175.637 176.117 -0.549 0.000 1.049 197 I CA 0.184 61.207 61.300 -0.461 0.000 1.381 197 I CB -0.376 37.302 38.000 -0.536 0.000 1.409 197 I HN 0.498 nan 8.210 nan 0.000 0.523 198 W N 5.813 126.609 121.300 -0.841 0.000 2.929 198 W HA 0.686 5.345 4.660 -0.001 0.000 0.345 198 W C -0.164 175.779 176.519 -0.960 0.000 1.151 198 W CA -0.737 56.058 57.345 -0.917 0.000 1.111 198 W CB 1.250 30.025 29.460 -1.142 0.000 1.449 198 W HN 0.396 nan 8.180 nan 0.000 0.572 199 R N 0.514 120.767 120.500 -0.412 0.000 2.673 199 R HA 0.867 5.206 4.340 -0.001 0.000 0.281 199 R C -2.146 174.339 176.300 0.307 0.000 0.991 199 R CA -0.931 55.004 56.100 -0.274 0.000 0.896 199 R CB 2.021 31.688 30.300 -1.056 0.000 1.201 199 R HN 0.371 nan 8.270 nan 0.000 0.457 200 V N 2.544 122.763 119.914 0.509 0.000 2.769 200 V HA 0.512 4.632 4.120 -0.001 0.000 0.312 200 V C -0.456 175.786 176.094 0.247 0.000 1.061 200 V CA -1.101 61.435 62.300 0.394 0.000 0.931 200 V CB 2.046 33.957 31.823 0.146 0.000 1.010 200 V HN 0.737 nan 8.190 nan 0.000 0.433 201 R N 3.000 123.456 120.500 -0.074 0.000 2.643 201 R HA 0.096 4.435 4.340 -0.001 0.000 0.270 201 R C 1.361 177.538 176.300 -0.206 0.000 1.061 201 R CA 0.646 56.487 56.100 -0.431 0.000 1.107 201 R CB 0.925 30.917 30.300 -0.512 0.000 0.999 201 R HN 0.863 nan 8.270 nan 0.000 0.460 202 V N -0.426 119.379 119.914 -0.180 0.000 2.720 202 V HA -0.199 3.920 4.120 -0.001 0.000 0.256 202 V C 1.373 177.419 176.094 -0.081 0.000 1.082 202 V CA 2.079 64.336 62.300 -0.071 0.000 1.101 202 V CB -0.597 31.262 31.823 0.062 0.000 0.693 202 V HN 0.743 nan 8.190 nan 0.000 0.479 203 D N 0.557 120.890 120.400 -0.112 0.000 2.340 203 D HA 0.216 4.856 4.640 -0.001 0.000 0.220 203 D C 1.653 177.901 176.300 -0.088 0.000 1.039 203 D CA 0.716 54.662 54.000 -0.089 0.000 0.866 203 D CB -0.010 40.737 40.800 -0.088 0.000 0.913 203 D HN 0.932 nan 8.370 nan 0.000 0.523 204 G N 0.091 108.828 108.800 -0.105 0.000 2.157 204 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 204 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 204 G C 0.319 175.186 174.900 -0.055 0.000 0.979 204 G CA 0.393 45.443 45.100 -0.082 0.000 0.650 204 G HN 0.813 nan 8.290 nan 0.000 0.529 205 S N -0.512 115.142 115.700 -0.077 0.000 2.632 205 S HA 0.670 5.140 4.470 -0.001 0.000 0.271 205 S C 0.895 175.486 174.600 -0.016 0.000 1.260 205 S CA 0.703 58.872 58.200 -0.053 0.000 1.010 205 S CB 1.759 64.915 63.200 -0.074 0.000 0.965 205 S HN 1.739 nan 8.310 nan 0.000 0.534 206 S N -1.205 114.520 115.700 0.042 0.000 3.867 206 S HA -0.144 4.325 4.470 -0.001 0.000 0.334 206 S C -0.114 174.635 174.600 0.248 0.000 1.069 206 S CA 0.414 58.688 58.200 0.123 0.000 0.977 206 S CB -2.336 60.931 63.200 0.111 0.000 0.889 206 S HN 1.344 nan 8.310 nan 0.000 0.484 207 V N 2.423 122.470 119.914 0.222 0.000 2.540 207 V HA 0.365 4.484 4.120 -0.001 0.000 0.297 207 V C 0.490 176.803 176.094 0.366 0.000 1.024 207 V CA 0.900 63.395 62.300 0.324 0.000 1.105 207 V CB 0.702 32.681 31.823 0.260 0.000 0.938 207 V HN 0.545 nan 8.190 nan 0.000 0.482 208 E N 6.352 126.730 120.200 0.297 0.000 2.343 208 E HA 0.502 4.852 4.350 -0.001 0.000 0.270 208 E C -0.833 175.514 176.600 -0.420 0.000 0.895 208 E CA -1.147 55.263 56.400 0.017 0.000 0.767 208 E CB 1.829 31.459 29.700 -0.117 0.000 1.248 208 E HN 0.645 nan 8.360 nan 0.000 0.440 209 R N 1.930 121.814 120.500 -1.027 0.000 2.390 209 R HA 0.225 4.565 4.340 -0.001 0.000 0.291 209 R C 0.295 176.051 176.300 -0.908 0.000 1.070 209 R CA -0.260 54.832 56.100 -1.680 0.000 1.014 209 R CB 0.583 29.857 30.300 -1.712 0.000 1.007 209 R HN 0.649 nan 8.270 nan 0.000 0.466 210 I N 1.654 121.724 120.570 -0.833 0.000 3.718 210 I HA 0.005 4.174 4.170 -0.001 0.000 0.297 210 I C 0.905 176.757 176.117 -0.441 0.000 1.220 210 I CA 0.682 61.663 61.300 -0.531 0.000 1.381 210 I CB -0.061 37.684 38.000 -0.425 0.000 1.238 210 I HN 0.634 nan 8.210 nan 0.000 0.448 211 T N -1.175 113.086 114.554 -0.489 0.000 2.895 211 T HA 0.485 4.834 4.350 -0.001 0.000 0.283 211 T C -0.569 173.942 174.700 -0.316 0.000 1.014 211 T CA -0.518 61.371 62.100 -0.351 0.000 1.037 211 T CB 2.794 71.458 68.868 -0.339 0.000 1.006 211 T HN -0.036 nan 8.240 nan 0.000 0.468 212 D N 1.664 121.940 120.400 -0.206 0.000 2.363 212 D HA 0.354 4.994 4.640 -0.001 0.000 0.258 212 D C -0.613 175.622 176.300 -0.107 0.000 1.259 212 D CA -0.323 53.577 54.000 -0.167 0.000 0.921 212 D CB 0.889 41.588 40.800 -0.169 0.000 1.201 212 D HN 0.755 nan 8.370 nan 0.000 0.524 213 S N 0.262 115.911 115.700 -0.085 0.000 2.671 213 S HA 0.751 5.221 4.470 -0.001 0.000 0.299 213 S C 0.700 175.211 174.600 -0.149 0.000 1.116 213 S CA -0.719 57.438 58.200 -0.073 0.000 0.912 213 S CB 1.713 64.953 63.200 0.067 0.000 1.130 213 S HN 0.197 nan 8.310 nan 0.000 0.501 214 A N 0.041 122.661 122.820 -0.333 0.000 2.310 214 A HA 0.478 4.797 4.320 -0.001 0.000 0.230 214 A C -0.675 176.608 177.584 -0.502 0.000 1.294 214 A CA 0.100 51.882 52.037 -0.425 0.000 0.898 214 A CB -0.882 17.818 19.000 -0.500 0.000 0.917 214 A HN 0.627 nan 8.150 nan 0.000 0.491 215 Y N -1.935 118.393 120.300 0.047 0.000 2.662 215 Y HA 0.597 5.147 4.550 -0.001 0.000 0.335 215 Y C 0.815 176.771 175.900 0.093 0.000 1.066 215 Y CA -1.422 56.730 58.100 0.088 0.000 1.116 215 Y CB 0.974 39.500 38.460 0.111 0.000 1.308 215 Y HN 0.051 nan 8.280 nan 0.000 0.502 216 G N 1.016 110.036 108.800 0.365 0.000 2.319 216 G HA2 0.441 4.401 3.960 -0.001 0.000 0.308 216 G HA3 0.441 4.401 3.960 -0.001 0.000 0.308 216 G C -1.223 173.916 174.900 0.398 0.000 1.117 216 G CA -0.440 44.834 45.100 0.291 0.000 0.903 216 G HN 0.426 nan 8.290 nan 0.000 0.436 217 D N 1.354 121.820 120.400 0.110 0.000 2.278 217 D HA 0.479 5.118 4.640 -0.001 0.000 0.245 217 D C -0.765 175.447 176.300 -0.147 0.000 1.052 217 D CA 0.115 54.197 54.000 0.137 0.000 0.834 217 D CB 1.838 42.614 40.800 -0.040 0.000 1.194 217 D HN 0.420 nan 8.370 nan 0.000 0.481 218 W N 0.882 122.110 121.300 -0.120 0.000 3.083 218 W HA 0.357 5.016 4.660 -0.001 0.000 0.333 218 W C -0.285 175.971 176.519 -0.438 0.000 1.217 218 W CA -0.885 56.121 57.345 -0.565 0.000 1.170 218 W CB 0.758 29.582 29.460 -1.059 0.000 1.437 218 W HN 0.231 nan 8.180 nan 0.000 0.557 219 F N 0.224 120.298 119.950 0.205 0.000 2.983 219 F HA -0.184 4.343 4.527 -0.001 0.000 0.288 219 F C -2.187 173.442 175.800 -0.285 0.000 0.980 219 F CA -0.958 57.046 58.000 0.005 0.000 0.965 219 F CB -2.499 36.604 39.000 0.172 0.000 0.967 219 F HN -0.142 nan 8.300 nan 0.000 0.800 220 P HA 0.089 nan 4.420 nan 0.000 0.271 220 P C -0.228 176.885 177.300 -0.312 0.000 1.226 220 P CA 0.679 63.688 63.100 -0.152 0.000 0.765 220 P CB 0.648 32.285 31.700 -0.104 0.000 0.835 221 H N 3.600 122.820 119.070 0.249 0.000 2.860 221 H HA 0.321 4.876 4.556 -0.001 0.000 0.312 221 H C -2.367 173.177 175.328 0.360 0.000 0.995 221 H CA -2.294 53.959 56.048 0.341 0.000 1.311 221 H CB 1.013 31.022 29.762 0.412 0.000 1.478 221 H HN 0.228 nan 8.280 nan 0.000 0.508 222 P HA -0.065 nan 4.420 nan 0.000 0.267 222 P C 0.490 177.617 177.300 -0.288 0.000 1.205 222 P CA 0.196 63.227 63.100 -0.115 0.000 0.765 222 P CB 0.688 32.262 31.700 -0.210 0.000 0.828 223 S N 5.060 120.295 115.700 -0.775 0.000 2.562 223 S HA 0.133 4.602 4.470 -0.001 0.000 0.281 223 S C -1.189 173.021 174.600 -0.651 0.000 1.333 223 S CA -1.182 56.094 58.200 -1.539 0.000 1.052 223 S CB -0.209 62.017 63.200 -1.624 0.000 0.884 223 S HN 0.291 nan 8.310 nan 0.000 0.506 224 P HA -0.068 nan 4.420 nan 0.000 0.226 224 P C 1.135 178.334 177.300 -0.170 0.000 1.146 224 P CA 0.948 63.938 63.100 -0.184 0.000 0.773 224 P CB -0.222 31.424 31.700 -0.090 0.000 0.772 225 S N -1.356 114.195 115.700 -0.248 0.000 2.558 225 S HA 0.240 4.709 4.470 -0.001 0.000 0.217 225 S C 1.632 176.151 174.600 -0.135 0.000 0.975 225 S CA 0.602 58.704 58.200 -0.163 0.000 0.912 225 S CB -1.255 61.850 63.200 -0.158 0.000 0.776 225 S HN 0.273 nan 8.310 nan 0.000 0.526 226 G N 2.204 110.903 108.800 -0.169 0.000 2.143 226 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 226 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 226 G C 0.344 175.187 174.900 -0.094 0.000 0.991 226 G CA 0.577 45.614 45.100 -0.104 0.000 0.689 226 G HN 0.745 nan 8.290 nan 0.000 0.522 227 D N -1.417 118.906 120.400 -0.128 0.000 2.454 227 D HA 0.203 4.843 4.640 -0.001 0.000 0.214 227 D C 0.769 177.022 176.300 -0.079 0.000 1.088 227 D CA 0.490 54.441 54.000 -0.080 0.000 0.855 227 D CB 0.504 41.273 40.800 -0.051 0.000 1.025 227 D HN 0.270 nan 8.370 nan 0.000 0.502 228 K N 0.358 120.678 120.400 -0.134 0.000 2.508 228 K HA 0.573 4.893 4.320 -0.001 0.000 0.260 228 K C -1.255 175.303 176.600 -0.070 0.000 0.949 228 K CA -0.867 55.388 56.287 -0.053 0.000 0.834 228 K CB 3.344 35.875 32.500 0.052 0.000 1.365 228 K HN -0.148 nan 8.250 nan 0.000 0.437 229 V N 1.327 121.271 119.914 0.050 0.000 2.531 229 V HA 0.383 4.503 4.120 -0.001 0.000 0.301 229 V C -0.463 175.816 176.094 0.308 0.000 1.034 229 V CA -1.022 61.346 62.300 0.113 0.000 0.865 229 V CB 2.141 33.905 31.823 -0.099 0.000 0.995 229 V HN 0.506 nan 8.190 nan 0.000 0.424 230 V N 6.779 126.916 119.914 0.371 0.000 2.612 230 V HA 0.888 5.007 4.120 -0.001 0.000 0.301 230 V C -0.767 175.422 176.094 0.157 0.000 1.046 230 V CA -0.226 62.107 62.300 0.055 0.000 0.946 230 V CB 1.524 33.036 31.823 -0.518 0.000 1.003 230 V HN 0.883 nan 8.190 nan 0.000 0.459 231 F N 3.337 123.186 119.950 -0.168 0.000 2.807 231 F HA 0.768 5.295 4.527 -0.001 0.000 0.316 231 F C -1.536 174.206 175.800 -0.096 0.000 1.162 231 F CA -1.160 56.793 58.000 -0.079 0.000 0.910 231 F CB 1.183 40.138 39.000 -0.074 0.000 1.314 231 F HN 0.295 nan 8.300 nan 0.000 0.454 232 V N 1.391 121.378 119.914 0.121 0.000 2.513 232 V HA 0.640 4.760 4.120 -0.001 0.000 0.299 232 V C -0.538 175.570 176.094 0.022 0.000 1.035 232 V CA -0.595 61.671 62.300 -0.057 0.000 0.889 232 V CB 1.697 33.601 31.823 0.136 0.000 0.988 232 V HN 0.827 nan 8.190 nan 0.000 0.440 233 S N 3.450 119.032 115.700 -0.195 0.000 2.474 233 S HA 0.639 5.109 4.470 -0.001 0.000 0.321 233 S C -0.913 173.582 174.600 -0.174 0.000 1.080 233 S CA -0.341 57.803 58.200 -0.095 0.000 1.106 233 S CB 0.479 63.463 63.200 -0.359 0.000 0.984 233 S HN 0.521 nan 8.310 nan 0.000 0.464 234 Y N 1.318 121.650 120.300 0.054 0.000 2.326 234 Y HA 0.236 4.785 4.550 -0.001 0.000 0.324 234 Y C 0.954 176.933 175.900 0.131 0.000 1.291 234 Y CA -0.621 57.507 58.100 0.046 0.000 1.348 234 Y CB 0.576 39.082 38.460 0.077 0.000 1.294 234 Y HN 0.488 nan 8.280 nan 0.000 0.525 235 D N 0.326 120.914 120.400 0.313 0.000 2.419 235 D HA 0.046 4.686 4.640 -0.001 0.000 0.236 235 D C 0.791 177.270 176.300 0.298 0.000 1.165 235 D CA 0.528 54.726 54.000 0.330 0.000 0.882 235 D CB 0.968 41.900 40.800 0.221 0.000 1.201 235 D HN 0.731 nan 8.370 nan 0.000 0.443 236 A N 2.302 125.271 122.820 0.248 0.000 1.933 236 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 236 A C 1.428 179.085 177.584 0.122 0.000 1.175 236 A CA 1.758 53.887 52.037 0.152 0.000 0.628 236 A CB -0.387 18.651 19.000 0.064 0.000 0.814 236 A HN 0.658 nan 8.150 nan 0.000 0.444 237 D N -0.493 119.975 120.400 0.115 0.000 2.371 237 D HA 0.073 4.713 4.640 -0.001 0.000 0.234 237 D C 0.250 176.615 176.300 0.109 0.000 1.049 237 D CA 0.131 54.190 54.000 0.099 0.000 0.907 237 D CB -0.726 40.122 40.800 0.080 0.000 0.891 237 D HN 0.161 nan 8.370 nan 0.000 0.531 238 V N 0.713 120.694 119.914 0.112 0.000 2.607 238 V HA 0.278 4.398 4.120 -0.001 0.000 0.289 238 V C -0.337 175.798 176.094 0.069 0.000 1.053 238 V CA -0.867 61.472 62.300 0.066 0.000 0.996 238 V CB 1.104 32.932 31.823 0.008 0.000 0.995 238 V HN 0.081 nan 8.190 nan 0.000 0.476 239 F N 4.143 124.044 119.950 -0.083 0.000 2.458 239 F HA 0.563 5.090 4.527 -0.001 0.000 0.336 239 F C 0.401 176.127 175.800 -0.123 0.000 1.114 239 F CA 0.076 58.039 58.000 -0.062 0.000 0.987 239 F CB 0.861 39.837 39.000 -0.040 0.000 1.130 239 F HN 0.759 nan 8.300 nan 0.000 0.458 240 D N 2.442 122.376 120.400 -0.775 0.000 3.369 240 D HA -0.310 4.330 4.640 -0.001 0.000 0.217 240 D C -0.801 175.085 176.300 -0.690 0.000 1.532 240 D CA 1.785 55.491 54.000 -0.491 0.000 1.126 240 D CB -0.566 40.010 40.800 -0.374 0.000 0.683 240 D HN 0.900 nan 8.370 nan 0.000 0.827 241 H N -2.297 116.181 119.070 -0.987 0.000 2.380 241 H HA 0.696 5.252 4.556 -0.001 0.000 0.231 241 H C -2.671 172.371 175.328 -0.477 0.000 1.415 241 H CA -1.656 53.652 56.048 -1.234 0.000 1.433 241 H CB 0.918 29.714 29.762 -1.609 0.000 1.544 241 H HN -0.018 nan 8.280 nan 0.000 0.503 242 P HA 0.083 nan 4.420 nan 0.000 0.274 242 P C -0.005 177.256 177.300 -0.064 0.000 1.256 242 P CA -0.665 62.307 63.100 -0.213 0.000 0.795 242 P CB 0.871 32.483 31.700 -0.145 0.000 1.038 243 R N 0.144 120.573 120.500 -0.118 0.000 2.573 243 R HA 0.383 4.722 4.340 -0.001 0.000 0.272 243 R C -0.858 175.313 176.300 -0.216 0.000 1.009 243 R CA -0.478 55.515 56.100 -0.177 0.000 1.059 243 R CB 0.067 30.223 30.300 -0.240 0.000 1.112 243 R HN 0.349 nan 8.270 nan 0.000 0.517 244 D N 0.623 120.782 120.400 -0.401 0.000 2.737 244 D HA -0.131 4.509 4.640 -0.001 0.000 0.243 244 D C -0.888 175.008 176.300 -0.673 0.000 1.109 244 D CA 0.982 54.566 54.000 -0.693 0.000 0.702 244 D CB -1.062 39.625 40.800 -0.187 0.000 1.068 244 D HN 0.441 nan 8.370 nan 0.000 0.432 245 L N -0.274 120.594 121.223 -0.592 0.000 2.309 245 L HA 0.414 4.754 4.340 -0.001 0.000 0.261 245 L C 0.484 177.210 176.870 -0.241 0.000 1.021 245 L CA -1.063 53.627 54.840 -0.250 0.000 0.823 245 L CB 1.486 43.547 42.059 0.003 0.000 1.366 245 L HN -0.252 nan 8.230 nan 0.000 0.423 246 D N 2.255 122.662 120.400 0.013 0.000 2.342 246 D HA 0.272 4.912 4.640 -0.001 0.000 0.260 246 D C -0.114 176.158 176.300 -0.046 0.000 1.278 246 D CA 0.266 54.302 54.000 0.061 0.000 0.910 246 D CB 1.053 41.929 40.800 0.127 0.000 1.079 246 D HN 0.279 nan 8.370 nan 0.000 0.496 247 V N 0.917 120.751 119.914 -0.132 0.000 3.204 247 V HA 0.702 4.822 4.120 -0.001 0.000 0.316 247 V C -0.143 175.799 176.094 -0.253 0.000 1.160 247 V CA -1.083 61.064 62.300 -0.255 0.000 1.044 247 V CB 2.031 33.581 31.823 -0.455 0.000 1.136 247 V HN 0.230 nan 8.190 nan 0.000 0.455 248 R N -0.028 120.255 120.500 -0.362 0.000 2.561 248 R HA 0.746 5.086 4.340 -0.001 0.000 0.297 248 R C -1.470 174.509 176.300 -0.534 0.000 0.969 248 R CA -0.594 55.256 56.100 -0.417 0.000 0.879 248 R CB 2.270 32.301 30.300 -0.450 0.000 1.178 248 R HN 0.677 nan 8.270 nan 0.000 0.445 249 V N 4.425 123.916 119.914 -0.706 0.000 2.406 249 V HA 0.223 4.342 4.120 -0.001 0.000 0.272 249 V C -0.092 175.481 176.094 -0.868 0.000 1.043 249 V CA -0.420 61.354 62.300 -0.878 0.000 0.915 249 V CB 1.175 32.202 31.823 -1.326 0.000 0.988 249 V HN 0.605 nan 8.190 nan 0.000 0.466 250 Q N 3.622 122.879 119.800 -0.905 0.000 2.297 250 Q HA 0.736 5.075 4.340 -0.001 0.000 0.268 250 Q C -0.842 174.736 176.000 -0.703 0.000 1.045 250 Q CA -0.746 54.516 55.803 -0.902 0.000 0.861 250 Q CB 3.078 30.934 28.738 -1.470 0.000 1.344 250 Q HN 0.571 nan 8.270 nan 0.000 0.452 256 G N -0.111 108.637 108.800 -0.086 0.000 2.175 256 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.244 256 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.244 256 G C 0.749 175.612 174.900 -0.062 0.000 0.982 256 G CA 0.365 45.404 45.100 -0.101 0.000 0.641 256 G HN 0.941 nan 8.290 nan 0.000 0.527 257 G N -0.547 108.226 108.800 -0.046 0.000 2.606 257 G HA2 0.453 4.413 3.960 -0.001 0.000 0.252 257 G HA3 0.453 4.413 3.960 -0.001 0.000 0.252 257 G C 0.545 175.447 174.900 0.003 0.000 1.206 257 G CA 0.514 45.599 45.100 -0.026 0.000 0.861 257 G HN 1.002 nan 8.290 nan 0.000 0.561 258 N N -1.277 117.428 118.700 0.009 0.000 2.714 258 N HA -0.166 4.573 4.740 -0.001 0.000 0.253 258 N C 0.211 175.747 175.510 0.044 0.000 1.024 258 N CA 0.669 53.733 53.050 0.025 0.000 0.726 258 N CB -1.039 37.464 38.487 0.026 0.000 0.908 258 N HN 0.334 nan 8.380 nan 0.000 0.542 259 V N 0.778 120.723 119.914 0.052 0.000 2.585 259 V HA 0.086 4.206 4.120 -0.001 0.000 0.296 259 V C 0.907 177.027 176.094 0.043 0.000 1.035 259 V CA 0.385 62.735 62.300 0.083 0.000 1.084 259 V CB 1.048 32.946 31.823 0.125 0.000 0.953 259 V HN 0.363 nan 8.190 nan 0.000 0.483 260 E N 2.358 122.562 120.200 0.007 0.000 2.393 260 E HA 0.513 4.863 4.350 -0.001 0.000 0.273 260 E C -1.274 175.254 176.600 -0.120 0.000 0.918 260 E CA -0.938 55.446 56.400 -0.026 0.000 0.773 260 E CB 1.898 31.601 29.700 0.005 0.000 1.275 260 E HN 0.404 nan 8.360 nan 0.000 0.451 261 T N 2.745 117.223 114.554 -0.127 0.000 2.729 261 T HA 0.204 4.554 4.350 -0.001 0.000 0.296 261 T C 1.140 175.713 174.700 -0.211 0.000 0.928 261 T CA -0.368 61.596 62.100 -0.226 0.000 1.045 261 T CB 0.420 69.178 68.868 -0.182 0.000 0.902 261 T HN 0.418 nan 8.240 nan 0.000 0.500 262 L N 2.782 123.783 121.223 -0.370 0.000 2.023 262 L HA 0.200 4.540 4.340 -0.001 0.000 0.205 262 L C 0.282 177.011 176.870 -0.234 0.000 1.073 262 L CA 1.130 55.763 54.840 -0.345 0.000 0.745 262 L CB -0.089 41.589 42.059 -0.636 0.000 0.900 262 L HN 0.673 nan 8.230 nan 0.000 0.435 263 F N -3.882 115.863 119.950 -0.340 0.000 2.719 263 F HA 0.466 4.992 4.527 -0.001 0.000 0.309 263 F C -1.121 174.550 175.800 -0.215 0.000 1.138 263 F CA -1.736 56.115 58.000 -0.248 0.000 0.943 263 F CB 0.334 39.167 39.000 -0.278 0.000 1.304 263 F HN -0.306 nan 8.300 nan 0.000 0.445 264 D N 1.640 122.075 120.400 0.058 0.000 2.344 264 D HA 0.594 5.233 4.640 -0.001 0.000 0.244 264 D C -0.816 175.568 176.300 0.140 0.000 1.134 264 D CA 0.198 54.210 54.000 0.019 0.000 0.930 264 D CB 1.888 42.709 40.800 0.035 0.000 1.175 264 D HN 0.803 nan 8.370 nan 0.000 0.437 265 L N 0.717 121.987 121.223 0.078 0.000 2.545 265 L HA 0.415 4.755 4.340 -0.001 0.000 0.258 265 L C -1.790 175.156 176.870 0.126 0.000 0.942 265 L CA -0.913 54.010 54.840 0.138 0.000 0.855 265 L CB 1.819 43.969 42.059 0.153 0.000 1.374 265 L HN 0.204 nan 8.230 nan 0.000 0.411 266 F N 4.526 124.489 119.950 0.022 0.000 2.391 266 F HA 0.782 5.308 4.527 -0.001 0.000 0.359 266 F C 0.415 176.272 175.800 0.095 0.000 1.122 266 F CA 1.074 59.094 58.000 0.033 0.000 1.120 266 F CB 0.904 39.919 39.000 0.026 0.000 1.142 266 F HN 0.668 nan 8.300 nan 0.000 0.483 267 G N 2.601 111.165 108.800 -0.393 0.000 2.591 267 G HA2 0.450 4.410 3.960 -0.001 0.000 0.104 267 G HA3 0.450 4.410 3.960 -0.001 0.000 0.104 267 G C -0.002 174.779 174.900 -0.199 0.000 1.097 267 G CA 0.075 45.102 45.100 -0.122 0.000 1.076 267 G HN 1.563 nan 8.290 nan 0.000 0.485 268 G N -0.381 108.371 108.800 -0.081 0.000 2.344 268 G HA2 0.273 4.232 3.960 -0.001 0.000 0.215 268 G HA3 0.273 4.232 3.960 -0.001 0.000 0.215 268 G C 0.274 175.222 174.900 0.080 0.000 1.293 268 G CA 1.114 46.177 45.100 -0.061 0.000 1.305 268 G HN 1.710 nan 8.290 nan 0.000 0.484 269 Q N 2.170 122.035 119.800 0.109 0.000 2.286 269 Q HA 0.435 4.774 4.340 -0.001 0.000 0.290 269 Q C 1.413 177.393 176.000 -0.033 0.000 1.049 269 Q CA 2.348 58.179 55.803 0.047 0.000 0.923 269 Q CB 0.449 29.180 28.738 -0.013 0.000 1.183 269 Q HN 2.452 nan 8.270 nan 0.000 0.383 270 G N 2.417 111.205 108.800 -0.019 0.000 2.299 270 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.237 270 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.237 270 G C 0.570 175.587 174.900 0.195 0.000 1.027 270 G CA 0.194 45.374 45.100 0.133 0.000 0.619 270 G HN 0.809 nan 8.290 nan 0.000 0.513 274 S N 0.995 116.795 115.700 0.166 0.000 2.681 274 S HA 0.600 5.070 4.470 -0.001 0.000 0.299 274 S C -2.769 171.765 174.600 -0.111 0.000 1.113 274 S CA -1.138 57.160 58.200 0.163 0.000 1.013 274 S CB 1.684 64.835 63.200 -0.081 0.000 1.076 274 S HN -0.116 nan 8.310 nan 0.000 0.534 275 P HA 0.085 nan 4.420 nan 0.000 0.258 275 P C -0.155 177.140 177.300 -0.007 0.000 1.187 275 P CA 0.255 63.309 63.100 -0.078 0.000 0.767 275 P CB 0.020 31.948 31.700 0.380 0.000 0.770 276 N N 1.575 120.200 118.700 -0.126 0.000 2.200 276 N HA 0.037 4.777 4.740 -0.001 0.000 0.224 276 N C -0.698 174.977 175.510 0.274 0.000 1.179 276 N CA -0.331 52.772 53.050 0.089 0.000 0.877 276 N CB -0.041 38.454 38.487 0.014 0.000 1.072 276 N HN 0.301 nan 8.380 nan 0.000 0.519 277 W N 1.477 122.940 121.300 0.272 0.000 2.316 277 W HA 0.424 5.083 4.660 -0.001 0.000 0.321 277 W C 1.156 177.675 176.519 -0.000 0.000 1.203 277 W CA -0.435 57.038 57.345 0.214 0.000 1.214 277 W CB 1.010 30.548 29.460 0.130 0.000 1.169 277 W HN -0.156 nan 8.180 nan 0.000 0.561 278 S N 4.162 119.707 115.700 -0.260 0.000 2.563 278 S HA -0.004 4.465 4.470 -0.001 0.000 0.284 278 S C -0.835 173.519 174.600 -0.410 0.000 1.331 278 S CA -0.812 56.662 58.200 -1.210 0.000 1.047 278 S CB 0.662 62.908 63.200 -1.589 0.000 0.859 278 S HN 0.349 nan 8.310 nan 0.000 0.514 279 P HA -0.095 nan 4.420 nan 0.000 0.222 279 P C 0.583 177.806 177.300 -0.129 0.000 1.147 279 P CA 1.157 64.165 63.100 -0.152 0.000 0.790 279 P CB -0.263 31.369 31.700 -0.114 0.000 0.780 280 D N -0.938 119.356 120.400 -0.176 0.000 2.363 280 D HA 0.026 4.665 4.640 -0.001 0.000 0.220 280 D C 1.545 177.800 176.300 -0.075 0.000 0.994 280 D CA 0.827 54.762 54.000 -0.108 0.000 0.890 280 D CB -1.215 39.525 40.800 -0.100 0.000 0.906 280 D HN 0.222 nan 8.370 nan 0.000 0.530 281 G N 0.348 109.117 108.800 -0.053 0.000 2.166 281 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 281 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 281 G C 0.619 175.577 174.900 0.096 0.000 0.986 281 G CA 0.569 45.637 45.100 -0.054 0.000 0.683 281 G HN 0.416 nan 8.290 nan 0.000 0.527 282 D N 0.237 120.723 120.400 0.144 0.000 2.392 282 D HA 0.177 4.817 4.640 -0.001 0.000 0.206 282 D C 1.000 177.458 176.300 0.264 0.000 1.046 282 D CA 0.685 54.792 54.000 0.180 0.000 0.865 282 D CB 0.600 41.434 40.800 0.057 0.000 0.969 282 D HN 0.711 nan 8.370 nan 0.000 0.509 283 E N -0.112 120.246 120.200 0.263 0.000 2.356 283 E HA 0.444 4.793 4.350 -0.001 0.000 0.275 283 E C -1.026 175.698 176.600 0.207 0.000 0.904 283 E CA -0.898 55.590 56.400 0.148 0.000 0.757 283 E CB 2.474 32.221 29.700 0.079 0.000 1.232 283 E HN -0.082 nan 8.360 nan 0.000 0.442 284 F N -0.473 119.558 119.950 0.135 0.000 2.577 284 F HA 0.867 5.393 4.527 -0.001 0.000 0.318 284 F C -0.718 175.328 175.800 0.409 0.000 1.065 284 F CA -1.274 56.762 58.000 0.060 0.000 0.929 284 F CB 0.993 39.573 39.000 -0.699 0.000 1.237 284 F HN 0.444 nan 8.300 nan 0.000 0.468 285 A N 2.268 125.448 122.820 0.601 0.000 2.304 285 A HA 0.808 5.128 4.320 -0.001 0.000 0.301 285 A C -1.511 176.347 177.584 0.457 0.000 1.132 285 A CA -0.437 51.793 52.037 0.322 0.000 0.819 285 A CB 0.360 19.398 19.000 0.063 0.000 1.094 285 A HN 1.265 nan 8.150 nan 0.000 0.492 286 Y N -1.688 118.707 120.300 0.157 0.000 2.689 286 Y HA 0.636 5.186 4.550 -0.001 0.000 0.333 286 Y C -1.372 174.535 175.900 0.011 0.000 1.208 286 Y CA -1.577 56.607 58.100 0.140 0.000 1.055 286 Y CB 0.700 39.333 38.460 0.288 0.000 1.304 286 Y HN 0.448 nan 8.280 nan 0.000 0.455 287 V N 2.771 122.672 119.914 -0.022 0.000 2.448 287 V HA 0.582 4.701 4.120 -0.001 0.000 0.295 287 V C -0.294 175.580 176.094 -0.366 0.000 1.025 287 V CA -0.842 61.262 62.300 -0.327 0.000 0.859 287 V CB 1.370 32.958 31.823 -0.391 0.000 0.988 287 V HN 0.866 nan 8.190 nan 0.000 0.431 288 R N 3.177 123.403 120.500 -0.458 0.000 2.428 288 R HA 0.576 4.915 4.340 -0.001 0.000 0.294 288 R C -1.592 174.229 176.300 -0.799 0.000 1.000 288 R CA -0.354 55.518 56.100 -0.381 0.000 0.960 288 R CB 1.109 31.278 30.300 -0.219 0.000 1.076 288 R HN 0.651 nan 8.270 nan 0.000 0.475 289 Y N 2.208 122.356 120.300 -0.254 0.000 2.602 289 Y HA 0.488 5.037 4.550 -0.001 0.000 0.330 289 Y C -0.601 175.068 175.900 -0.385 0.000 1.114 289 Y CA -0.664 57.290 58.100 -0.242 0.000 1.182 289 Y CB 1.366 39.852 38.460 0.044 0.000 1.305 289 Y HN 0.386 nan 8.280 nan 0.000 0.502 290 F N 1.696 121.870 119.950 0.374 0.000 2.520 290 F HA 0.530 5.056 4.527 -0.001 0.000 0.322 290 F C -2.311 173.538 175.800 0.081 0.000 1.103 290 F CA -2.929 55.133 58.000 0.102 0.000 0.926 290 F CB 1.082 40.090 39.000 0.013 0.000 1.154 290 F HN 0.185 nan 8.300 nan 0.000 0.453 291 P HA 0.060 nan 4.420 nan 0.000 0.266 291 P C -0.176 177.180 177.300 0.093 0.000 1.193 291 P CA -0.087 62.998 63.100 -0.024 0.000 0.770 291 P CB 0.669 32.213 31.700 -0.261 0.000 0.836 292 V N 0.000 119.986 119.914 0.120 0.000 2.409 292 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 292 V CA 0.000 62.352 62.300 0.087 0.000 1.235 292 V CB 0.000 31.874 31.823 0.086 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556